REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1g98_1_B DATA FIRST_RESID 1 DATA SEQUENCE AALTRNPQFQ KLQQWHREHG SELNLRHLFD TDKERFNHFS LTLNTNHGHI DATA SEQUENCE LLDYSKNLVT EEVMHMLLDL AKSRGVEAAR ESMFNGEKIN STEDRAVLHV DATA SEQUENCE ALRNRSNTPI VVDGKDVMPE VNKVLDKMKA FCQRVRSGDW KGYTGKTITD DATA SEQUENCE VINIGIGGSD LGPLMVTEAL KPYSSGGPRV WFVSNIDGTH IAKTLACLNP DATA SEQUENCE ESSLFIIASK TFTTQETITN AKTAKDWFLL SAKDPSTVAK HFVALSTNTA DATA SEQUENCE KVKEFGIDPQ NMFEFWDWVG GRYSLWSAIG LSIALHVGFD NFEQLLSGAH DATA SEQUENCE WMDQHFRTTP LEKNAPVLLA MLGIWYINCF GCETQAVLPY DQYLHRFAAY DATA SEQUENCE FQQGDMESNG KYITKSGARV DHQTGPIVWG EPGTNGQHAF YQLIHQGTKM DATA SEQUENCE IPCDFLIPVQ TQHPIRKGLH HKILLANFLA QTEALMKGKS TEEARKELQA DATA SEQUENCE AGKSPEDLMK LLPHKVFEGN RPTNSIVFTK LTPFILGALI AMYEHKIFVQ DATA SEQUENCE GVVWDINSFD QWGVELGKQL AKKIEPELDG SSPVTSHDSS TNGLINFIKQ DATA SEQUENCE QREAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.625 177.584 0.068 0.000 1.274 1 A CA 0.000 52.082 52.037 0.074 0.000 0.836 1 A CB 0.000 19.082 19.000 0.137 0.000 0.831 2 A N 0.738 123.593 122.820 0.058 0.000 1.930 2 A HA 0.152 4.480 4.320 0.012 0.000 0.217 2 A C 1.929 179.498 177.584 -0.025 0.000 1.175 2 A CA 2.136 54.187 52.037 0.023 0.000 0.627 2 A CB -0.571 18.442 19.000 0.021 0.000 0.815 2 A HN 1.837 nan 8.150 nan 0.000 0.443 3 L N -0.173 120.995 121.223 -0.092 0.000 1.956 3 L HA -0.168 4.179 4.340 0.012 0.000 0.216 3 L C 2.591 179.244 176.870 -0.362 0.000 1.073 3 L CA 2.956 57.598 54.840 -0.331 0.000 0.762 3 L CB -1.278 40.366 42.059 -0.693 0.000 0.889 3 L HN 0.404 nan 8.230 nan 0.000 0.433 4 T N -1.366 113.029 114.554 -0.266 0.000 2.946 4 T HA -0.203 4.154 4.350 0.012 0.000 0.271 4 T C 2.019 176.798 174.700 0.130 0.000 1.104 4 T CA 1.051 63.148 62.100 -0.005 0.000 1.114 4 T CB -0.375 68.556 68.868 0.104 0.000 0.867 4 T HN 0.222 nan 8.240 nan 0.000 0.513 5 R N 1.227 121.768 120.500 0.068 0.000 2.280 5 R HA 0.247 4.594 4.340 0.012 0.000 0.195 5 R C 0.444 176.795 176.300 0.086 0.000 0.935 5 R CA -0.064 56.083 56.100 0.079 0.000 1.033 5 R CB -1.020 29.311 30.300 0.052 0.000 0.964 5 R HN 0.491 nan 8.270 nan 0.000 0.489 6 N N 0.964 119.718 118.700 0.090 0.000 2.497 6 N HA 0.032 4.780 4.740 0.012 0.000 0.268 6 N C -1.884 173.713 175.510 0.146 0.000 1.171 6 N CA -1.053 52.057 53.050 0.099 0.000 0.948 6 N CB 1.431 39.966 38.487 0.080 0.000 1.069 6 N HN -0.128 nan 8.380 nan 0.000 0.460 7 P HA -0.131 nan 4.420 nan 0.000 0.216 7 P C 0.723 178.070 177.300 0.079 0.000 1.153 7 P CA 1.195 64.342 63.100 0.079 0.000 0.848 7 P CB 0.251 31.980 31.700 0.049 0.000 0.787 8 Q N -1.936 117.907 119.800 0.071 0.000 2.167 8 Q HA -0.114 4.233 4.340 0.012 0.000 0.202 8 Q C 1.865 177.918 176.000 0.089 0.000 0.970 8 Q CA 1.192 57.023 55.803 0.047 0.000 0.855 8 Q CB -1.217 27.528 28.738 0.012 0.000 0.911 8 Q HN 0.259 nan 8.270 nan 0.000 0.438 9 F N 0.748 120.703 119.950 0.008 0.000 2.163 9 F HA -0.160 4.375 4.527 0.012 0.000 0.297 9 F C 1.915 177.749 175.800 0.058 0.000 1.094 9 F CA 1.220 59.236 58.000 0.027 0.000 1.290 9 F CB 0.029 39.036 39.000 0.011 0.000 1.017 9 F HN -0.001 nan 8.300 nan 0.000 0.483 10 Q N 0.868 120.683 119.800 0.024 0.000 2.124 10 Q HA -0.234 4.114 4.340 0.012 0.000 0.202 10 Q C 2.288 178.254 176.000 -0.058 0.000 0.977 10 Q CA 1.683 57.456 55.803 -0.049 0.000 0.850 10 Q CB -0.617 28.163 28.738 0.069 0.000 0.901 10 Q HN 0.509 nan 8.270 nan 0.000 0.429 11 K N 0.416 120.815 120.400 -0.003 0.000 2.057 11 K HA -0.156 4.172 4.320 0.012 0.000 0.207 11 K C 2.117 178.764 176.600 0.077 0.000 1.049 11 K CA 0.840 57.155 56.287 0.047 0.000 0.931 11 K CB -0.131 32.396 32.500 0.045 0.000 0.714 11 K HN 0.106 nan 8.250 nan 0.000 0.440 12 L N 1.739 122.962 121.223 0.000 0.000 2.017 12 L HA -0.194 4.153 4.340 0.012 0.000 0.208 12 L C 2.629 179.564 176.870 0.108 0.000 1.073 12 L CA 1.843 56.722 54.840 0.066 0.000 0.745 12 L CB -0.625 41.434 42.059 0.001 0.000 0.894 12 L HN 0.340 nan 8.230 nan 0.000 0.432 13 Q N -1.073 118.610 119.800 -0.195 0.000 2.096 13 Q HA -0.318 4.029 4.340 0.012 0.000 0.204 13 Q C 2.278 178.285 176.000 0.013 0.000 0.982 13 Q CA 2.080 57.760 55.803 -0.205 0.000 0.850 13 Q CB -0.215 28.251 28.738 -0.453 0.000 0.901 13 Q HN 0.617 nan 8.270 nan 0.000 0.422 14 Q N -0.070 119.751 119.800 0.035 0.000 2.050 14 Q HA -0.196 4.151 4.340 0.012 0.000 0.202 14 Q C 1.515 177.593 176.000 0.129 0.000 0.980 14 Q CA 2.257 58.096 55.803 0.061 0.000 0.840 14 Q CB -0.847 27.932 28.738 0.067 0.000 0.898 14 Q HN 0.613 nan 8.270 nan 0.000 0.424 15 W N -0.023 121.332 121.300 0.091 0.000 2.338 15 W HA -0.244 4.423 4.660 0.012 0.000 0.304 15 W C 2.336 179.000 176.519 0.243 0.000 1.212 15 W CA 2.217 59.698 57.345 0.226 0.000 1.264 15 W CB -0.477 29.125 29.460 0.237 0.000 1.142 15 W HN 0.532 nan 8.180 nan 0.000 0.512 16 H N -0.249 119.103 119.070 0.471 0.000 2.353 16 H HA -0.100 4.463 4.556 0.012 0.000 0.300 16 H C 2.282 177.546 175.328 -0.107 0.000 1.090 16 H CA 2.410 58.583 56.048 0.208 0.000 1.327 16 H CB -0.234 29.468 29.762 -0.100 0.000 1.383 16 H HN -0.047 nan 8.280 nan 0.000 0.508 17 R N 0.209 120.646 120.500 -0.104 0.000 2.105 17 R HA -0.119 4.228 4.340 0.012 0.000 0.239 17 R C 2.243 178.339 176.300 -0.341 0.000 1.135 17 R CA 1.870 57.849 56.100 -0.201 0.000 0.967 17 R CB -0.027 30.213 30.300 -0.101 0.000 0.861 17 R HN 0.758 nan 8.270 nan 0.000 0.442 18 E N -2.009 117.898 120.200 -0.488 0.000 2.385 18 E HA -0.083 4.275 4.350 0.012 0.000 0.194 18 E C 0.342 176.249 176.600 -1.154 0.000 1.013 18 E CA 0.998 56.906 56.400 -0.820 0.000 0.866 18 E CB 0.305 29.423 29.700 -0.969 0.000 0.832 18 E HN 0.589 nan 8.360 nan 0.000 0.500 19 H N -1.164 117.569 119.070 -0.562 0.000 3.935 19 H HA 0.275 4.838 4.556 0.012 0.000 0.264 19 H C 1.787 176.870 175.328 -0.408 0.000 1.148 19 H CA -0.177 55.524 56.048 -0.577 0.000 1.177 19 H CB 0.074 29.270 29.762 -0.943 0.000 1.511 19 H HN 0.150 nan 8.280 nan 0.000 0.745 20 G N 1.479 110.079 108.800 -0.334 0.000 2.649 20 G HA2 -0.412 3.556 3.960 0.012 0.000 0.220 20 G HA3 -0.412 3.556 3.960 0.012 0.000 0.220 20 G C 1.867 176.736 174.900 -0.052 0.000 1.189 20 G CA 2.140 47.074 45.100 -0.277 0.000 0.777 20 G HN 0.530 nan 8.290 nan 0.000 0.602 21 S N 0.126 115.721 115.700 -0.174 0.000 2.547 21 S HA 0.039 4.517 4.470 0.012 0.000 0.235 21 S C 1.736 176.374 174.600 0.064 0.000 0.980 21 S CA 1.447 59.659 58.200 0.021 0.000 0.941 21 S CB 0.014 63.189 63.200 -0.042 0.000 0.763 21 S HN 0.377 nan 8.310 nan 0.000 0.532 22 E N 1.002 121.227 120.200 0.042 0.000 2.385 22 E HA 0.264 4.622 4.350 0.012 0.000 0.194 22 E C 0.407 177.066 176.600 0.098 0.000 1.013 22 E CA -0.052 56.373 56.400 0.041 0.000 0.866 22 E CB -0.191 29.508 29.700 -0.001 0.000 0.832 22 E HN 0.593 nan 8.360 nan 0.000 0.500 23 L N 2.373 123.722 121.223 0.210 0.000 2.499 23 L HA 0.070 4.417 4.340 0.012 0.000 0.273 23 L C 0.654 177.651 176.870 0.211 0.000 1.195 23 L CA 0.242 55.239 54.840 0.263 0.000 0.882 23 L CB 0.091 42.405 42.059 0.425 0.000 1.133 23 L HN -0.062 nan 8.230 nan 0.000 0.483 24 N N 3.662 122.475 118.700 0.188 0.000 2.480 24 N HA 0.233 4.980 4.740 0.012 0.000 0.289 24 N C 0.589 176.234 175.510 0.225 0.000 1.073 24 N CA -0.471 52.686 53.050 0.180 0.000 0.885 24 N CB 1.706 40.275 38.487 0.136 0.000 1.421 24 N HN 0.540 nan 8.380 nan 0.000 0.503 25 L N 2.656 124.006 121.223 0.211 0.000 1.971 25 L HA -0.165 4.182 4.340 0.012 0.000 0.215 25 L C 2.585 179.657 176.870 0.337 0.000 1.072 25 L CA 1.448 56.451 54.840 0.271 0.000 0.758 25 L CB -0.315 41.889 42.059 0.242 0.000 0.889 25 L HN 0.588 nan 8.230 nan 0.000 0.433 26 R N -0.990 119.650 120.500 0.232 0.000 2.117 26 R HA -0.250 4.097 4.340 0.012 0.000 0.243 26 R C 2.577 179.005 176.300 0.214 0.000 1.143 26 R CA 1.775 57.989 56.100 0.190 0.000 0.968 26 R CB -0.386 29.986 30.300 0.120 0.000 0.863 26 R HN 0.482 nan 8.270 nan 0.000 0.444 27 H N 0.325 119.473 119.070 0.129 0.000 2.395 27 H HA -0.049 4.515 4.556 0.012 0.000 0.299 27 H C 1.938 177.323 175.328 0.095 0.000 1.070 27 H CA 1.469 57.578 56.048 0.101 0.000 1.356 27 H CB 0.037 29.849 29.762 0.083 0.000 1.401 27 H HN 0.245 nan 8.280 nan 0.000 0.524 28 L N -0.432 120.874 121.223 0.139 0.000 2.056 28 L HA -0.160 4.188 4.340 0.012 0.000 0.207 28 L C 2.476 179.263 176.870 -0.137 0.000 1.078 28 L CA 1.091 55.921 54.840 -0.016 0.000 0.749 28 L CB -0.533 41.500 42.059 -0.043 0.000 0.901 28 L HN 0.147 nan 8.230 nan 0.000 0.433 29 F N 0.068 119.998 119.950 -0.033 0.000 2.234 29 F HA -0.156 4.379 4.527 0.012 0.000 0.296 29 F C 2.222 177.990 175.800 -0.053 0.000 1.089 29 F CA 1.040 59.022 58.000 -0.030 0.000 1.343 29 F CB -0.257 38.733 39.000 -0.018 0.000 1.040 29 F HN 0.070 nan 8.300 nan 0.000 0.498 30 D N -0.754 119.704 120.400 0.097 0.000 2.264 30 D HA -0.111 4.536 4.640 0.012 0.000 0.208 30 D C 2.190 178.447 176.300 -0.071 0.000 0.966 30 D CA 1.772 55.776 54.000 0.007 0.000 0.864 30 D CB -0.448 40.346 40.800 -0.011 0.000 0.933 30 D HN 0.312 nan 8.370 nan 0.000 0.499 31 T N -3.281 111.176 114.554 -0.162 0.000 3.040 31 T HA 0.070 4.427 4.350 0.012 0.000 0.250 31 T C 0.240 174.896 174.700 -0.074 0.000 1.058 31 T CA -0.362 61.643 62.100 -0.159 0.000 0.988 31 T CB 0.693 69.384 68.868 -0.296 0.000 0.993 31 T HN -0.210 nan 8.240 nan 0.000 0.519 32 D N 0.306 120.672 120.400 -0.057 0.000 2.620 32 D HA 0.407 5.055 4.640 0.012 0.000 0.252 32 D C 0.378 176.676 176.300 -0.003 0.000 1.207 32 D CA -0.578 53.407 54.000 -0.026 0.000 0.884 32 D CB 1.772 42.548 40.800 -0.040 0.000 1.262 32 D HN -0.287 nan 8.370 nan 0.000 0.552 33 K N 1.577 121.983 120.400 0.010 0.000 2.400 33 K HA 0.128 4.456 4.320 0.012 0.000 0.194 33 K C 0.684 177.287 176.600 0.004 0.000 1.033 33 K CA 0.513 56.814 56.287 0.024 0.000 1.021 33 K CB 0.440 32.949 32.500 0.014 0.000 0.808 33 K HN 0.499 nan 8.250 nan 0.000 0.505 34 E N -0.043 120.123 120.200 -0.056 0.000 2.501 34 E HA 0.057 4.414 4.350 0.012 0.000 0.200 34 E C 1.390 177.855 176.600 -0.225 0.000 1.016 34 E CA -0.134 56.133 56.400 -0.222 0.000 0.921 34 E CB 0.515 29.946 29.700 -0.449 0.000 1.034 34 E HN 0.166 nan 8.360 nan 0.000 0.468 35 R N 0.359 120.842 120.500 -0.028 0.000 2.080 35 R HA -0.186 4.161 4.340 0.012 0.000 0.236 35 R C 2.122 178.516 176.300 0.157 0.000 1.137 35 R CA 1.515 57.640 56.100 0.042 0.000 0.943 35 R CB -0.307 29.753 30.300 -0.400 0.000 0.846 35 R HN 0.136 nan 8.270 nan 0.000 0.431 36 F N 2.164 122.148 119.950 0.056 0.000 2.065 36 F HA -0.277 4.258 4.527 0.012 0.000 0.298 36 F C 1.843 177.643 175.800 0.000 0.000 1.112 36 F CA 1.957 60.008 58.000 0.084 0.000 1.212 36 F CB -0.533 38.529 39.000 0.102 0.000 0.975 36 F HN 0.109 nan 8.300 nan 0.000 0.476 37 N N -0.181 118.415 118.700 -0.173 0.000 2.149 37 N HA -0.211 4.537 4.740 0.012 0.000 0.188 37 N C 1.670 177.015 175.510 -0.275 0.000 1.019 37 N CA 1.949 54.815 53.050 -0.308 0.000 0.857 37 N CB -0.851 37.512 38.487 -0.207 0.000 0.997 37 N HN 0.605 nan 8.380 nan 0.000 0.426 38 H N -1.990 116.942 119.070 -0.230 0.000 2.512 38 H HA 0.116 4.680 4.556 0.012 0.000 0.279 38 H C 0.135 174.992 175.328 -0.785 0.000 0.999 38 H CA 0.273 56.061 56.048 -0.434 0.000 1.283 38 H CB 0.222 29.740 29.762 -0.406 0.000 1.421 38 H HN 0.100 nan 8.280 nan 0.000 0.554 39 F N 1.045 120.792 119.950 -0.338 0.000 2.879 39 F HA 0.237 4.771 4.527 0.013 0.000 0.354 39 F C -0.020 175.029 175.800 -1.251 0.000 1.291 39 F CA -0.581 56.941 58.000 -0.796 0.000 1.238 39 F CB 0.739 39.396 39.000 -0.573 0.000 1.005 39 F HN -0.061 nan 8.300 nan 0.000 0.508 40 S N 0.477 115.752 115.700 -0.708 0.000 2.588 40 S HA 0.865 5.342 4.470 0.012 0.000 0.275 40 S C -1.535 172.976 174.600 -0.150 0.000 1.130 40 S CA -0.819 57.088 58.200 -0.489 0.000 0.855 40 S CB 2.668 65.358 63.200 -0.850 0.000 1.116 40 S HN 0.157 nan 8.310 nan 0.000 0.472 41 L N 1.154 122.410 121.223 0.056 0.000 2.470 41 L HA 0.714 5.062 4.340 0.012 0.000 0.268 41 L C -0.987 175.962 176.870 0.131 0.000 0.964 41 L CA 0.160 55.078 54.840 0.131 0.000 0.839 41 L CB 2.125 44.333 42.059 0.248 0.000 1.276 41 L HN 0.910 nan 8.230 nan 0.000 0.403 42 T N 6.065 120.691 114.554 0.120 0.000 2.794 42 T HA 0.652 5.009 4.350 0.012 0.000 0.280 42 T C -0.503 174.292 174.700 0.158 0.000 0.987 42 T CA -0.261 61.930 62.100 0.153 0.000 0.993 42 T CB 0.874 69.839 68.868 0.163 0.000 0.939 42 T HN 0.456 nan 8.240 nan 0.000 0.449 43 L N 3.834 125.138 121.223 0.135 0.000 2.325 43 L HA 0.497 4.845 4.340 0.012 0.000 0.281 43 L C 0.280 177.097 176.870 -0.088 0.000 1.004 43 L CA -0.716 54.183 54.840 0.099 0.000 0.823 43 L CB 1.445 43.549 42.059 0.076 0.000 1.236 43 L HN 0.611 nan 8.230 nan 0.000 0.415 44 N N 1.104 119.721 118.700 -0.138 0.000 2.457 44 N HA 0.139 4.887 4.740 0.012 0.000 0.250 44 N C 0.823 176.094 175.510 -0.397 0.000 0.982 44 N CA -0.264 52.465 53.050 -0.534 0.000 0.941 44 N CB 1.208 39.447 38.487 -0.413 0.000 1.120 44 N HN 0.723 nan 8.380 nan 0.000 0.505 45 T N 0.618 114.765 114.554 -0.678 0.000 3.107 45 T HA 0.141 4.498 4.350 0.012 0.000 0.249 45 T C 0.574 174.929 174.700 -0.576 0.000 1.096 45 T CA 0.299 61.819 62.100 -0.967 0.000 1.012 45 T CB -0.455 67.808 68.868 -1.008 0.000 0.977 45 T HN 0.850 nan 8.240 nan 0.000 0.527 46 N N 0.144 118.542 118.700 -0.502 0.000 2.965 46 N HA -0.167 4.580 4.740 0.012 0.000 0.232 46 N C -0.423 174.546 175.510 -0.902 0.000 0.913 46 N CA 1.148 53.855 53.050 -0.571 0.000 0.981 46 N CB -1.030 37.142 38.487 -0.525 0.000 1.077 46 N HN 0.557 nan 8.380 nan 0.000 0.589 47 H N -0.761 118.023 119.070 -0.476 0.000 2.777 47 H HA 0.476 5.039 4.556 0.012 0.000 0.244 47 H C 0.822 175.971 175.328 -0.298 0.000 1.185 47 H CA 0.691 56.424 56.048 -0.524 0.000 0.945 47 H CB 0.748 29.794 29.762 -1.192 0.000 1.994 47 H HN 0.408 nan 8.280 nan 0.000 0.638 48 G N 0.515 109.235 108.800 -0.133 0.000 2.375 48 G HA2 -0.051 3.917 3.960 0.012 0.000 0.663 48 G HA3 -0.051 3.917 3.960 0.012 0.000 0.663 48 G C -1.804 173.071 174.900 -0.042 0.000 1.391 48 G CA -1.098 44.013 45.100 0.018 0.000 0.949 48 G HN 0.260 nan 8.290 nan 0.000 0.646 49 H N -0.787 118.281 119.070 -0.004 0.000 2.502 49 H HA 0.791 5.355 4.556 0.012 0.000 0.338 49 H C 0.345 175.713 175.328 0.067 0.000 1.155 49 H CA -0.385 55.666 56.048 0.003 0.000 1.237 49 H CB 1.614 31.390 29.762 0.023 0.000 1.534 49 H HN 0.524 nan 8.280 nan 0.000 0.523 50 I N 2.941 123.605 120.570 0.156 0.000 2.439 50 I HA 0.123 4.300 4.170 0.012 0.000 0.285 50 I C -1.202 175.029 176.117 0.190 0.000 1.021 50 I CA -0.821 60.590 61.300 0.186 0.000 1.091 50 I CB 1.639 39.697 38.000 0.097 0.000 1.242 50 I HN 0.178 nan 8.210 nan 0.000 0.439 51 L N 8.270 129.625 121.223 0.219 0.000 2.272 51 L HA 0.525 4.872 4.340 0.012 0.000 0.289 51 L C -1.121 175.893 176.870 0.240 0.000 1.032 51 L CA -0.422 54.547 54.840 0.216 0.000 0.810 51 L CB 1.369 43.562 42.059 0.224 0.000 1.205 51 L HN 0.524 nan 8.230 nan 0.000 0.422 52 L N 5.363 126.725 121.223 0.232 0.000 2.283 52 L HA 0.478 4.825 4.340 0.012 0.000 0.281 52 L C -0.881 176.170 176.870 0.303 0.000 1.033 52 L CA -0.037 54.968 54.840 0.275 0.000 0.848 52 L CB 0.647 42.864 42.059 0.264 0.000 1.226 52 L HN 0.675 nan 8.230 nan 0.000 0.429 53 D N 3.636 124.218 120.400 0.302 0.000 2.428 53 D HA 0.132 4.779 4.640 0.012 0.000 0.221 53 D C -0.177 176.298 176.300 0.293 0.000 1.123 53 D CA -0.176 53.982 54.000 0.263 0.000 0.869 53 D CB 0.400 41.432 40.800 0.387 0.000 1.032 53 D HN 0.543 nan 8.370 nan 0.000 0.506 54 Y N 1.481 121.911 120.300 0.217 0.000 2.658 54 Y HA 0.241 4.799 4.550 0.012 0.000 0.276 54 Y C 1.512 177.552 175.900 0.234 0.000 1.167 54 Y CA -0.278 57.955 58.100 0.222 0.000 1.230 54 Y CB -0.385 38.199 38.460 0.206 0.000 1.144 54 Y HN 0.207 nan 8.280 nan 0.000 0.529 55 S N 0.227 115.987 115.700 0.101 0.000 2.428 55 S HA -0.052 4.426 4.470 0.012 0.000 0.230 55 S C 1.086 175.827 174.600 0.234 0.000 1.014 55 S CA 0.293 58.552 58.200 0.097 0.000 0.957 55 S CB -0.291 63.062 63.200 0.255 0.000 0.784 55 S HN 0.497 nan 8.310 nan 0.000 0.499 56 K N 2.103 122.696 120.400 0.322 0.000 2.968 56 K HA 0.260 4.587 4.320 0.012 0.000 0.249 56 K C -0.474 176.262 176.600 0.226 0.000 1.062 56 K CA -0.112 56.355 56.287 0.299 0.000 1.215 56 K CB -0.239 32.325 32.500 0.108 0.000 1.097 56 K HN 0.366 nan 8.250 nan 0.000 0.462 57 N N 0.811 119.645 118.700 0.222 0.000 2.335 57 N HA 0.243 4.991 4.740 0.012 0.000 0.304 57 N C -0.168 175.486 175.510 0.241 0.000 1.135 57 N CA -0.571 52.659 53.050 0.300 0.000 0.817 57 N CB 1.577 40.284 38.487 0.367 0.000 1.294 57 N HN 0.042 nan 8.380 nan 0.000 0.497 58 L N 2.058 123.515 121.223 0.390 0.000 2.416 58 L HA 0.130 4.478 4.340 0.012 0.000 0.243 58 L C 0.087 177.212 176.870 0.424 0.000 1.373 58 L CA -0.284 54.800 54.840 0.406 0.000 1.227 58 L CB -0.832 41.509 42.059 0.470 0.000 1.428 58 L HN 0.222 nan 8.230 nan 0.000 0.425 59 V N -2.094 117.878 119.914 0.095 0.000 3.130 59 V HA 0.887 5.015 4.120 0.012 0.000 0.310 59 V C -0.127 175.849 176.094 -0.197 0.000 1.158 59 V CA -0.472 61.764 62.300 -0.107 0.000 1.029 59 V CB 2.128 33.828 31.823 -0.206 0.000 1.057 59 V HN 0.303 nan 8.190 nan 0.000 0.436 60 T N -2.225 112.250 114.554 -0.132 0.000 2.864 60 T HA 0.534 4.892 4.350 0.012 0.000 0.289 60 T C 0.621 175.417 174.700 0.159 0.000 1.082 60 T CA -0.005 62.098 62.100 0.004 0.000 1.009 60 T CB 2.042 70.931 68.868 0.036 0.000 1.234 60 T HN 0.772 nan 8.240 nan 0.000 0.526 61 E N 0.129 120.484 120.200 0.258 0.000 2.130 61 E HA -0.217 4.141 4.350 0.012 0.000 0.196 61 E C 1.843 178.418 176.600 -0.043 0.000 0.998 61 E CA 1.552 58.004 56.400 0.087 0.000 0.806 61 E CB -0.002 29.680 29.700 -0.030 0.000 0.738 61 E HN 0.822 nan 8.360 nan 0.000 0.459 62 E N 0.200 120.339 120.200 -0.102 0.000 2.077 62 E HA -0.172 4.186 4.350 0.012 0.000 0.193 62 E C 2.092 178.467 176.600 -0.375 0.000 0.989 62 E CA 1.097 57.380 56.400 -0.195 0.000 0.800 62 E CB 0.211 29.786 29.700 -0.208 0.000 0.746 62 E HN 0.051 nan 8.360 nan 0.000 0.452 63 V N 1.115 120.693 119.914 -0.561 0.000 2.295 63 V HA -0.287 3.840 4.120 0.012 0.000 0.246 63 V C 2.477 178.264 176.094 -0.511 0.000 1.049 63 V CA 1.544 63.375 62.300 -0.781 0.000 1.024 63 V CB -0.416 30.814 31.823 -0.987 0.000 0.648 63 V HN 0.405 nan 8.190 nan 0.000 0.447 64 M N -0.439 118.993 119.600 -0.281 0.000 2.149 64 M HA -0.181 4.307 4.480 0.012 0.000 0.261 64 M C 2.203 178.427 176.300 -0.126 0.000 1.064 64 M CA 1.970 57.175 55.300 -0.159 0.000 1.102 64 M CB -1.572 31.037 32.600 0.014 0.000 1.369 64 M HN 0.538 nan 8.290 nan 0.000 0.408 65 H N 0.335 119.286 119.070 -0.199 0.000 2.321 65 H HA -0.019 4.544 4.556 0.012 0.000 0.300 65 H C 1.951 177.179 175.328 -0.166 0.000 1.087 65 H CA 2.048 57.997 56.048 -0.165 0.000 1.319 65 H CB -0.093 29.578 29.762 -0.153 0.000 1.379 65 H HN 0.271 nan 8.280 nan 0.000 0.501 66 M N -0.519 118.905 119.600 -0.294 0.000 2.117 66 M HA -0.140 4.348 4.480 0.012 0.000 0.262 66 M C 2.327 178.479 176.300 -0.246 0.000 1.065 66 M CA 1.338 56.453 55.300 -0.309 0.000 1.114 66 M CB -0.176 32.258 32.600 -0.277 0.000 1.361 66 M HN 0.281 nan 8.290 nan 0.000 0.408 67 L N -0.078 120.998 121.223 -0.246 0.000 2.046 67 L HA -0.210 4.137 4.340 0.012 0.000 0.208 67 L C 2.302 179.085 176.870 -0.146 0.000 1.077 67 L CA 1.125 55.861 54.840 -0.174 0.000 0.747 67 L CB -0.522 41.410 42.059 -0.213 0.000 0.896 67 L HN 0.333 nan 8.230 nan 0.000 0.432 68 L N -0.803 120.319 121.223 -0.168 0.000 2.156 68 L HA -0.181 4.167 4.340 0.012 0.000 0.208 68 L C 2.121 178.899 176.870 -0.154 0.000 1.095 68 L CA 0.736 55.494 54.840 -0.137 0.000 0.770 68 L CB -0.544 41.450 42.059 -0.109 0.000 0.914 68 L HN 0.246 nan 8.230 nan 0.000 0.439 69 D N 0.099 120.357 120.400 -0.237 0.000 2.144 69 D HA -0.176 4.472 4.640 0.012 0.000 0.199 69 D C 2.060 178.288 176.300 -0.120 0.000 0.984 69 D CA 1.034 54.904 54.000 -0.216 0.000 0.834 69 D CB -0.047 40.569 40.800 -0.305 0.000 0.955 69 D HN 0.136 nan 8.370 nan 0.000 0.465 70 L N 0.965 122.129 121.223 -0.097 0.000 2.027 70 L HA -0.044 4.303 4.340 0.012 0.000 0.206 70 L C 2.119 178.959 176.870 -0.049 0.000 1.074 70 L CA 1.767 56.584 54.840 -0.038 0.000 0.745 70 L CB -0.838 41.227 42.059 0.009 0.000 0.898 70 L HN -0.032 nan 8.230 nan 0.000 0.433 71 A N -0.520 122.260 122.820 -0.066 0.000 1.908 71 A HA -0.290 4.038 4.320 0.012 0.000 0.218 71 A C 2.476 180.029 177.584 -0.052 0.000 1.181 71 A CA 2.143 54.143 52.037 -0.061 0.000 0.627 71 A CB -0.651 18.317 19.000 -0.054 0.000 0.818 71 A HN 0.535 nan 8.150 nan 0.000 0.445 72 K N 0.173 120.537 120.400 -0.060 0.000 2.025 72 K HA -0.135 4.192 4.320 0.012 0.000 0.207 72 K C 2.234 178.808 176.600 -0.043 0.000 1.049 72 K CA 1.746 58.001 56.287 -0.054 0.000 0.933 72 K CB -0.217 32.245 32.500 -0.063 0.000 0.714 72 K HN 0.595 nan 8.250 nan 0.000 0.438 73 S N 0.123 115.798 115.700 -0.041 0.000 2.481 73 S HA 0.009 4.487 4.470 0.012 0.000 0.231 73 S C 1.579 176.166 174.600 -0.022 0.000 0.996 73 S CA 0.299 58.483 58.200 -0.026 0.000 0.942 73 S CB -0.029 63.161 63.200 -0.017 0.000 0.768 73 S HN 0.213 nan 8.310 nan 0.000 0.520 74 R N 0.972 121.453 120.500 -0.031 0.000 2.317 74 R HA 0.248 4.596 4.340 0.012 0.000 0.208 74 R C 1.447 177.728 176.300 -0.032 0.000 0.914 74 R CA 0.506 56.584 56.100 -0.037 0.000 1.060 74 R CB -0.810 29.452 30.300 -0.064 0.000 1.015 74 R HN 0.643 nan 8.270 nan 0.000 0.498 75 G N 0.818 109.603 108.800 -0.025 0.000 2.176 75 G HA2 -0.267 3.701 3.960 0.012 0.000 0.252 75 G HA3 -0.267 3.701 3.960 0.012 0.000 0.252 75 G C 0.952 175.851 174.900 -0.001 0.000 1.024 75 G CA 0.399 45.491 45.100 -0.014 0.000 0.755 75 G HN 0.189 nan 8.290 nan 0.000 0.507 76 V N -0.016 119.895 119.914 -0.005 0.000 2.282 76 V HA -0.266 3.861 4.120 0.012 0.000 0.249 76 V C 2.689 178.827 176.094 0.073 0.000 1.057 76 V CA 3.014 65.339 62.300 0.042 0.000 1.032 76 V CB -0.498 31.352 31.823 0.045 0.000 0.645 76 V HN 0.714 nan 8.190 nan 0.000 0.447 77 E N 0.297 120.490 120.200 -0.012 0.000 2.051 77 E HA -0.215 4.142 4.350 0.012 0.000 0.192 77 E C 2.328 178.899 176.600 -0.049 0.000 0.991 77 E CA 1.374 57.727 56.400 -0.079 0.000 0.799 77 E CB -0.403 29.229 29.700 -0.114 0.000 0.748 77 E HN 0.613 nan 8.360 nan 0.000 0.449 78 A N 1.552 124.363 122.820 -0.016 0.000 1.933 78 A HA -0.101 4.226 4.320 0.012 0.000 0.218 78 A C 2.405 180.025 177.584 0.060 0.000 1.175 78 A CA 1.678 53.715 52.037 -0.000 0.000 0.628 78 A CB -0.625 18.376 19.000 0.000 0.000 0.814 78 A HN 0.291 nan 8.150 nan 0.000 0.444 79 A N -0.298 122.596 122.820 0.124 0.000 1.902 79 A HA -0.156 4.171 4.320 0.012 0.000 0.217 79 A C 2.258 180.097 177.584 0.426 0.000 1.181 79 A CA 1.671 53.863 52.037 0.258 0.000 0.623 79 A CB -0.523 18.612 19.000 0.226 0.000 0.818 79 A HN 0.557 nan 8.150 nan 0.000 0.443 80 R N -0.392 120.335 120.500 0.378 0.000 2.083 80 R HA -0.172 4.176 4.340 0.012 0.000 0.237 80 R C 1.853 178.202 176.300 0.082 0.000 1.137 80 R CA 1.762 57.978 56.100 0.192 0.000 0.951 80 R CB -0.255 29.959 30.300 -0.144 0.000 0.851 80 R HN 0.447 nan 8.270 nan 0.000 0.434 81 E N 0.348 120.537 120.200 -0.018 0.000 2.110 81 E HA -0.118 4.239 4.350 0.012 0.000 0.193 81 E C 2.056 178.668 176.600 0.019 0.000 0.988 81 E CA 1.283 57.654 56.400 -0.048 0.000 0.804 81 E CB -0.240 29.403 29.700 -0.094 0.000 0.745 81 E HN 0.291 nan 8.360 nan 0.000 0.458 82 S N 0.937 116.666 115.700 0.048 0.000 2.382 82 S HA -0.136 4.341 4.470 0.012 0.000 0.228 82 S C 1.902 176.504 174.600 0.004 0.000 1.027 82 S CA 1.323 59.544 58.200 0.036 0.000 0.991 82 S CB -0.173 63.071 63.200 0.073 0.000 0.823 82 S HN 0.293 nan 8.310 nan 0.000 0.469 83 M N 0.223 119.830 119.600 0.012 0.000 2.077 83 M HA -0.078 4.409 4.480 0.012 0.000 0.261 83 M C 1.525 177.675 176.300 -0.251 0.000 1.070 83 M CA 1.716 56.916 55.300 -0.166 0.000 1.125 83 M CB -0.266 32.131 32.600 -0.338 0.000 1.339 83 M HN 0.251 nan 8.290 nan 0.000 0.409 84 F N 1.120 120.909 119.950 -0.268 0.000 2.216 84 F HA -0.177 4.358 4.527 0.013 0.000 0.300 84 F C 1.877 177.537 175.800 -0.232 0.000 1.085 84 F CA 1.206 59.049 58.000 -0.262 0.000 1.326 84 F CB -0.606 38.245 39.000 -0.248 0.000 1.027 84 F HN 0.324 nan 8.300 nan 0.000 0.497 85 N N -0.252 118.435 118.700 -0.022 0.000 2.461 85 N HA 0.085 4.832 4.740 0.012 0.000 0.188 85 N C 1.631 177.058 175.510 -0.139 0.000 1.134 85 N CA 1.014 54.018 53.050 -0.077 0.000 0.878 85 N CB 0.142 38.594 38.487 -0.058 0.000 0.972 85 N HN 0.314 nan 8.380 nan 0.000 0.456 86 G N 0.855 109.537 108.800 -0.197 0.000 2.143 86 G HA2 -0.275 3.693 3.960 0.012 0.000 0.249 86 G HA3 -0.275 3.693 3.960 0.012 0.000 0.249 86 G C -0.146 174.654 174.900 -0.167 0.000 0.981 86 G CA -0.160 44.789 45.100 -0.253 0.000 0.665 86 G HN 0.397 nan 8.290 nan 0.000 0.528 87 E N 0.188 120.324 120.200 -0.106 0.000 2.390 87 E HA 0.300 4.658 4.350 0.012 0.000 0.261 87 E C 0.507 177.085 176.600 -0.037 0.000 1.076 87 E CA -0.142 56.227 56.400 -0.052 0.000 0.905 87 E CB 0.462 30.151 29.700 -0.019 0.000 0.984 87 E HN 0.276 nan 8.360 nan 0.000 0.427 88 K N 3.383 123.783 120.400 0.001 0.000 2.480 88 K HA 0.065 4.393 4.320 0.012 0.000 0.241 88 K C 1.084 177.723 176.600 0.066 0.000 1.261 88 K CA -0.007 56.300 56.287 0.034 0.000 1.193 88 K CB -0.507 32.026 32.500 0.056 0.000 1.598 88 K HN 0.525 nan 8.250 nan 0.000 0.278 89 I N -2.113 118.497 120.570 0.065 0.000 2.756 89 I HA -0.143 4.034 4.170 0.012 0.000 0.262 89 I C 0.609 176.841 176.117 0.191 0.000 1.225 89 I CA 0.806 62.184 61.300 0.130 0.000 1.472 89 I CB -0.205 37.897 38.000 0.170 0.000 1.094 89 I HN 0.288 nan 8.210 nan 0.000 0.454 90 N N 2.160 120.964 118.700 0.173 0.000 2.895 90 N HA 0.022 4.770 4.740 0.012 0.000 0.277 90 N C 1.408 177.034 175.510 0.193 0.000 1.185 90 N CA 0.349 53.537 53.050 0.231 0.000 1.106 90 N CB 0.455 39.067 38.487 0.208 0.000 1.422 90 N HN 0.420 nan 8.380 nan 0.000 0.521 91 S N 0.889 116.701 115.700 0.188 0.000 2.370 91 S HA -0.246 4.232 4.470 0.012 0.000 0.226 91 S C 2.047 176.755 174.600 0.180 0.000 1.033 91 S CA 1.871 60.167 58.200 0.159 0.000 1.011 91 S CB -0.828 62.454 63.200 0.137 0.000 0.852 91 S HN 0.691 nan 8.310 nan 0.000 0.457 92 T N -0.018 114.680 114.554 0.241 0.000 2.904 92 T HA 0.059 4.417 4.350 0.012 0.000 0.267 92 T C 1.445 176.371 174.700 0.376 0.000 1.059 92 T CA 1.149 63.446 62.100 0.329 0.000 1.137 92 T CB -0.412 68.786 68.868 0.551 0.000 0.879 92 T HN 0.612 nan 8.240 nan 0.000 0.467 93 E N 0.618 120.999 120.200 0.303 0.000 2.498 93 E HA 0.139 4.497 4.350 0.012 0.000 0.203 93 E C -0.167 176.544 176.600 0.186 0.000 1.013 93 E CA 0.000 56.555 56.400 0.257 0.000 0.927 93 E CB 0.207 30.007 29.700 0.167 0.000 1.012 93 E HN 0.439 nan 8.360 nan 0.000 0.482 94 D N 1.608 122.110 120.400 0.170 0.000 2.812 94 D HA -0.193 4.454 4.640 0.012 0.000 0.237 94 D C -0.903 175.476 176.300 0.132 0.000 1.162 94 D CA 0.851 54.932 54.000 0.134 0.000 0.740 94 D CB -0.635 40.234 40.800 0.116 0.000 1.000 94 D HN 0.139 nan 8.370 nan 0.000 0.416 95 R N -0.282 120.302 120.500 0.140 0.000 2.867 95 R HA 0.871 5.218 4.340 0.012 0.000 0.268 95 R C -0.054 176.321 176.300 0.126 0.000 1.014 95 R CA -0.549 55.644 56.100 0.155 0.000 0.946 95 R CB 1.451 31.860 30.300 0.181 0.000 1.208 95 R HN 0.127 nan 8.270 nan 0.000 0.477 96 A N 0.826 123.728 122.820 0.137 0.000 2.259 96 A HA 0.554 4.881 4.320 0.012 0.000 0.278 96 A C -0.502 177.098 177.584 0.026 0.000 1.107 96 A CA -0.393 51.654 52.037 0.017 0.000 0.828 96 A CB 0.781 19.712 19.000 -0.115 0.000 1.111 96 A HN 0.333 nan 8.150 nan 0.000 0.498 97 V N 1.052 120.864 119.914 -0.169 0.000 2.385 97 V HA 0.289 4.416 4.120 0.012 0.000 0.277 97 V C -0.496 175.354 176.094 -0.407 0.000 1.012 97 V CA 0.149 62.263 62.300 -0.309 0.000 0.832 97 V CB 0.549 31.898 31.823 -0.789 0.000 1.028 97 V HN 0.679 nan 8.190 nan 0.000 0.436 98 L N 4.788 125.909 121.223 -0.169 0.000 3.083 98 L HA 0.325 4.672 4.340 0.012 0.000 0.286 98 L C 1.751 178.563 176.870 -0.097 0.000 1.307 98 L CA -0.321 54.310 54.840 -0.348 0.000 0.897 98 L CB 0.103 41.731 42.059 -0.717 0.000 1.306 98 L HN 0.774 nan 8.230 nan 0.000 0.569 99 H N -0.545 118.511 119.070 -0.022 0.000 2.489 99 H HA -0.085 4.478 4.556 0.013 0.000 0.293 99 H C 1.944 177.195 175.328 -0.128 0.000 1.066 99 H CA 1.574 57.665 56.048 0.071 0.000 1.305 99 H CB -0.543 29.286 29.762 0.112 0.000 1.386 99 H HN 0.455 nan 8.280 nan 0.000 0.551 100 V N -0.707 118.889 119.914 -0.530 0.000 2.759 100 V HA 0.057 4.185 4.120 0.012 0.000 0.256 100 V C 2.652 178.599 176.094 -0.245 0.000 1.080 100 V CA 1.156 63.191 62.300 -0.442 0.000 1.101 100 V CB -0.987 30.364 31.823 -0.786 0.000 0.698 100 V HN 0.465 nan 8.190 nan 0.000 0.477 101 A N 0.592 123.275 122.820 -0.229 0.000 2.016 101 A HA 0.172 4.499 4.320 0.012 0.000 0.217 101 A C 2.147 179.735 177.584 0.007 0.000 1.162 101 A CA 1.393 53.333 52.037 -0.163 0.000 0.662 101 A CB -0.504 18.286 19.000 -0.350 0.000 0.812 101 A HN 0.559 nan 8.150 nan 0.000 0.450 102 L N -0.137 121.170 121.223 0.140 0.000 2.131 102 L HA -0.143 4.205 4.340 0.012 0.000 0.210 102 L C 2.284 179.235 176.870 0.134 0.000 1.092 102 L CA 1.511 56.507 54.840 0.260 0.000 0.759 102 L CB -0.334 41.964 42.059 0.398 0.000 0.903 102 L HN 0.535 nan 8.230 nan 0.000 0.435 103 R N -0.547 119.952 120.500 -0.001 0.000 2.586 103 R HA 0.097 4.444 4.340 0.012 0.000 0.336 103 R C 0.101 176.304 176.300 -0.161 0.000 1.060 103 R CA -0.208 55.849 56.100 -0.072 0.000 1.079 103 R CB -0.710 29.492 30.300 -0.164 0.000 1.317 103 R HN 0.031 nan 8.270 nan 0.000 0.568 104 N N 2.290 120.894 118.700 -0.160 0.000 2.819 104 N HA 0.016 4.764 4.740 0.012 0.000 0.284 104 N C 0.546 175.791 175.510 -0.443 0.000 1.196 104 N CA -0.195 52.673 53.050 -0.304 0.000 1.114 104 N CB 0.496 38.918 38.487 -0.108 0.000 1.437 104 N HN 0.073 nan 8.380 nan 0.000 0.518 105 R N 0.698 120.724 120.500 -0.791 0.000 2.152 105 R HA -0.011 4.337 4.340 0.012 0.000 0.232 105 R C 1.192 177.352 176.300 -0.233 0.000 1.117 105 R CA 0.635 56.498 56.100 -0.394 0.000 0.981 105 R CB -0.722 29.423 30.300 -0.260 0.000 0.870 105 R HN 0.380 nan 8.270 nan 0.000 0.451 106 S N 1.185 116.730 115.700 -0.259 0.000 2.481 106 S HA -0.020 4.457 4.470 0.012 0.000 0.231 106 S C 0.456 175.046 174.600 -0.017 0.000 0.996 106 S CA 0.178 58.381 58.200 0.004 0.000 0.942 106 S CB -0.127 63.176 63.200 0.172 0.000 0.768 106 S HN 0.334 nan 8.310 nan 0.000 0.520 107 N N 1.234 119.897 118.700 -0.061 0.000 2.753 107 N HA -0.131 4.616 4.740 0.012 0.000 0.251 107 N C -0.104 175.391 175.510 -0.026 0.000 1.097 107 N CA 1.369 54.396 53.050 -0.038 0.000 0.786 107 N CB -2.083 36.395 38.487 -0.016 0.000 1.137 107 N HN 0.695 nan 8.380 nan 0.000 0.566 108 T N -0.120 114.425 114.554 -0.015 0.000 2.902 108 T HA 0.260 4.617 4.350 0.012 0.000 0.301 108 T C -2.207 172.469 174.700 -0.041 0.000 1.012 108 T CA -1.033 61.056 62.100 -0.018 0.000 1.151 108 T CB 1.117 69.981 68.868 -0.006 0.000 0.946 108 T HN 0.007 nan 8.240 nan 0.000 0.542 109 P HA 0.216 nan 4.420 nan 0.000 0.264 109 P C -0.532 176.712 177.300 -0.093 0.000 1.183 109 P CA 0.008 63.067 63.100 -0.068 0.000 0.763 109 P CB 0.320 31.986 31.700 -0.056 0.000 0.807 110 I N 3.008 123.499 120.570 -0.132 0.000 2.521 110 I HA 0.141 4.319 4.170 0.012 0.000 0.277 110 I C -0.060 175.937 176.117 -0.200 0.000 1.054 110 I CA -1.058 60.132 61.300 -0.183 0.000 1.117 110 I CB 1.734 39.577 38.000 -0.261 0.000 1.217 110 I HN -0.026 nan 8.210 nan 0.000 0.469 111 V N 6.697 126.519 119.914 -0.153 0.000 2.555 111 V HA 0.259 4.386 4.120 0.012 0.000 0.286 111 V C 0.193 176.191 176.094 -0.160 0.000 1.044 111 V CA -0.314 61.907 62.300 -0.131 0.000 1.026 111 V CB 1.483 33.253 31.823 -0.089 0.000 0.981 111 V HN 0.408 nan 8.190 nan 0.000 0.480 112 V N 3.940 123.765 119.914 -0.149 0.000 2.488 112 V HA 0.404 4.532 4.120 0.012 0.000 0.293 112 V C -0.292 175.769 176.094 -0.055 0.000 1.027 112 V CA -0.510 61.706 62.300 -0.140 0.000 0.862 112 V CB 1.427 33.111 31.823 -0.231 0.000 1.008 112 V HN 0.988 nan 8.190 nan 0.000 0.428 113 D N 4.422 124.804 120.400 -0.029 0.000 2.699 113 D HA -0.175 4.473 4.640 0.012 0.000 0.239 113 D C 1.343 177.639 176.300 -0.007 0.000 1.136 113 D CA 1.906 55.906 54.000 -0.001 0.000 0.668 113 D CB -1.032 39.785 40.800 0.029 0.000 1.060 113 D HN 1.429 nan 8.370 nan 0.000 0.429 114 G N -1.053 107.733 108.800 -0.023 0.000 2.189 114 G HA2 -0.361 3.607 3.960 0.012 0.000 0.267 114 G HA3 -0.361 3.607 3.960 0.012 0.000 0.267 114 G C 0.158 175.043 174.900 -0.025 0.000 0.975 114 G CA 0.868 45.955 45.100 -0.022 0.000 0.644 114 G HN 0.355 nan 8.290 nan 0.000 0.537 115 K N 0.777 121.158 120.400 -0.033 0.000 2.426 115 K HA 0.431 4.758 4.320 0.012 0.000 0.254 115 K C -0.756 175.803 176.600 -0.067 0.000 0.936 115 K CA -1.161 55.105 56.287 -0.035 0.000 0.801 115 K CB 1.787 34.279 32.500 -0.012 0.000 1.139 115 K HN 0.168 nan 8.250 nan 0.000 0.424 116 D N 1.931 122.290 120.400 -0.068 0.000 2.493 116 D HA -0.051 4.597 4.640 0.012 0.000 0.240 116 D C 1.047 177.279 176.300 -0.114 0.000 1.142 116 D CA 0.038 53.981 54.000 -0.095 0.000 0.872 116 D CB 1.019 41.778 40.800 -0.068 0.000 1.173 116 D HN 0.309 nan 8.370 nan 0.000 0.467 117 V N 2.106 121.909 119.914 -0.185 0.000 3.406 117 V HA -0.062 4.065 4.120 0.012 0.000 0.263 117 V C 1.985 177.969 176.094 -0.184 0.000 1.172 117 V CA 0.163 62.331 62.300 -0.221 0.000 1.140 117 V CB -0.340 31.249 31.823 -0.391 0.000 0.784 117 V HN 0.421 nan 8.190 nan 0.000 0.467 118 M N 0.852 120.373 119.600 -0.132 0.000 2.159 118 M HA 0.022 4.509 4.480 0.012 0.000 0.263 118 M C 0.183 176.474 176.300 -0.015 0.000 1.063 118 M CA 1.487 56.746 55.300 -0.069 0.000 1.110 118 M CB -2.586 29.980 32.600 -0.057 0.000 1.374 118 M HN 0.331 nan 8.290 nan 0.000 0.411 119 P HA -0.150 nan 4.420 nan 0.000 0.215 119 P C 1.507 178.849 177.300 0.071 0.000 1.153 119 P CA 1.180 64.298 63.100 0.031 0.000 0.853 119 P CB -0.056 31.656 31.700 0.021 0.000 0.788 120 E N -0.713 119.517 120.200 0.051 0.000 2.107 120 E HA -0.075 4.282 4.350 0.012 0.000 0.191 120 E C 2.114 178.873 176.600 0.265 0.000 0.982 120 E CA 0.788 57.284 56.400 0.160 0.000 0.809 120 E CB -0.887 28.880 29.700 0.112 0.000 0.756 120 E HN 0.072 nan 8.360 nan 0.000 0.459 121 V N 2.597 122.562 119.914 0.086 0.000 2.261 121 V HA -0.261 3.867 4.120 0.012 0.000 0.246 121 V C 1.959 178.245 176.094 0.320 0.000 1.047 121 V CA 1.766 64.229 62.300 0.272 0.000 1.015 121 V CB -0.509 31.406 31.823 0.153 0.000 0.642 121 V HN 0.225 nan 8.190 nan 0.000 0.446 122 N N -0.071 118.752 118.700 0.205 0.000 2.309 122 N HA -0.153 4.594 4.740 0.012 0.000 0.182 122 N C 1.850 177.484 175.510 0.207 0.000 1.018 122 N CA 1.038 54.206 53.050 0.197 0.000 0.876 122 N CB -0.295 38.269 38.487 0.128 0.000 0.972 122 N HN 0.482 nan 8.380 nan 0.000 0.434 123 K N 1.271 121.795 120.400 0.207 0.000 2.057 123 K HA -0.039 4.289 4.320 0.012 0.000 0.206 123 K C 1.733 178.463 176.600 0.217 0.000 1.050 123 K CA 0.813 57.210 56.287 0.185 0.000 0.935 123 K CB 0.040 32.645 32.500 0.173 0.000 0.715 123 K HN -0.086 nan 8.250 nan 0.000 0.439 124 V N 1.988 122.085 119.914 0.305 0.000 2.358 124 V HA -0.235 3.893 4.120 0.012 0.000 0.246 124 V C 2.445 178.745 176.094 0.344 0.000 1.047 124 V CA 1.344 63.836 62.300 0.320 0.000 1.035 124 V CB -0.335 31.717 31.823 0.382 0.000 0.658 124 V HN 0.282 nan 8.190 nan 0.000 0.452 125 L N -0.176 121.272 121.223 0.375 0.000 2.012 125 L HA -0.207 4.141 4.340 0.012 0.000 0.210 125 L C 2.445 179.464 176.870 0.248 0.000 1.073 125 L CA 1.746 56.862 54.840 0.459 0.000 0.748 125 L CB -0.779 41.584 42.059 0.506 0.000 0.891 125 L HN 0.344 nan 8.230 nan 0.000 0.431 126 D N -0.093 120.401 120.400 0.157 0.000 2.149 126 D HA -0.218 4.429 4.640 0.012 0.000 0.198 126 D C 2.077 178.391 176.300 0.024 0.000 0.990 126 D CA 1.196 55.211 54.000 0.026 0.000 0.839 126 D CB -0.071 40.767 40.800 0.062 0.000 0.948 126 D HN 0.276 nan 8.370 nan 0.000 0.460 127 K N 0.205 120.682 120.400 0.128 0.000 2.057 127 K HA -0.075 4.253 4.320 0.012 0.000 0.206 127 K C 2.206 179.011 176.600 0.343 0.000 1.050 127 K CA 0.742 57.137 56.287 0.181 0.000 0.935 127 K CB -0.016 32.563 32.500 0.132 0.000 0.715 127 K HN 0.039 nan 8.250 nan 0.000 0.439 128 M N 0.716 120.523 119.600 0.345 0.000 2.086 128 M HA -0.185 4.302 4.480 0.012 0.000 0.261 128 M C 2.363 178.691 176.300 0.048 0.000 1.067 128 M CA 1.716 57.176 55.300 0.267 0.000 1.116 128 M CB -0.224 32.544 32.600 0.280 0.000 1.348 128 M HN 0.092 nan 8.290 nan 0.000 0.407 129 K N 0.552 120.710 120.400 -0.405 0.000 2.026 129 K HA -0.132 4.195 4.320 0.012 0.000 0.208 129 K C 1.991 178.454 176.600 -0.228 0.000 1.048 129 K CA 1.489 57.320 56.287 -0.760 0.000 0.929 129 K CB -0.120 31.573 32.500 -1.345 0.000 0.713 129 K HN 0.271 nan 8.250 nan 0.000 0.439 130 A N 0.800 123.573 122.820 -0.079 0.000 1.883 130 A HA -0.183 4.145 4.320 0.012 0.000 0.217 130 A C 2.018 179.674 177.584 0.120 0.000 1.186 130 A CA 1.502 53.559 52.037 0.034 0.000 0.624 130 A CB -0.863 18.186 19.000 0.082 0.000 0.822 130 A HN 0.535 nan 8.150 nan 0.000 0.444 131 F N 1.368 121.360 119.950 0.069 0.000 2.102 131 F HA -0.258 4.276 4.527 0.012 0.000 0.298 131 F C 2.685 178.465 175.800 -0.033 0.000 1.105 131 F CA 1.678 59.726 58.000 0.080 0.000 1.239 131 F CB -0.817 38.313 39.000 0.217 0.000 0.991 131 F HN 0.489 nan 8.300 nan 0.000 0.474 132 C N 0.106 119.302 119.300 -0.173 0.000 2.422 132 C HA -0.124 4.343 4.460 0.012 0.000 0.279 132 C C 2.616 177.480 174.990 -0.209 0.000 1.305 132 C CA 0.949 59.800 59.018 -0.279 0.000 1.757 132 C CB -1.647 26.051 27.740 -0.069 0.000 1.962 132 C HN 0.646 nan 8.230 nan 0.000 0.499 133 Q N 1.379 121.110 119.800 -0.116 0.000 2.079 133 Q HA -0.057 4.291 4.340 0.012 0.000 0.200 133 Q C 2.523 178.482 176.000 -0.068 0.000 0.974 133 Q CA 1.770 57.535 55.803 -0.064 0.000 0.840 133 Q CB -0.518 28.202 28.738 -0.030 0.000 0.898 133 Q HN 0.711 nan 8.270 nan 0.000 0.430 134 R N -0.800 119.657 120.500 -0.072 0.000 2.081 134 R HA -0.073 4.275 4.340 0.012 0.000 0.235 134 R C 2.282 178.557 176.300 -0.043 0.000 1.131 134 R CA 1.479 57.581 56.100 0.002 0.000 0.960 134 R CB -0.428 29.957 30.300 0.142 0.000 0.856 134 R HN 0.167 nan 8.270 nan 0.000 0.436 135 V N 1.191 120.939 119.914 -0.278 0.000 2.307 135 V HA -0.216 3.911 4.120 0.012 0.000 0.245 135 V C 2.399 178.402 176.094 -0.153 0.000 1.045 135 V CA 1.637 63.754 62.300 -0.306 0.000 1.024 135 V CB -0.469 30.959 31.823 -0.658 0.000 0.651 135 V HN 0.290 nan 8.190 nan 0.000 0.449 136 R N 0.892 121.304 120.500 -0.146 0.000 2.092 136 R HA -0.098 4.250 4.340 0.012 0.000 0.231 136 R C 2.467 178.745 176.300 -0.037 0.000 1.119 136 R CA 1.683 57.737 56.100 -0.077 0.000 0.970 136 R CB -0.715 29.548 30.300 -0.062 0.000 0.864 136 R HN 0.693 nan 8.270 nan 0.000 0.440 137 S N -0.847 114.837 115.700 -0.028 0.000 2.522 137 S HA 0.063 4.540 4.470 0.012 0.000 0.227 137 S C 1.460 176.064 174.600 0.007 0.000 0.986 137 S CA 0.700 58.897 58.200 -0.005 0.000 0.929 137 S CB 0.387 63.588 63.200 0.002 0.000 0.769 137 S HN 0.512 nan 8.310 nan 0.000 0.529 138 G N 1.200 110.007 108.800 0.013 0.000 2.176 138 G HA2 -0.316 3.652 3.960 0.012 0.000 0.253 138 G HA3 -0.316 3.652 3.960 0.012 0.000 0.253 138 G C 0.510 175.439 174.900 0.049 0.000 0.979 138 G CA 0.481 45.600 45.100 0.032 0.000 0.641 138 G HN 0.529 nan 8.290 nan 0.000 0.530 139 D N -0.695 119.737 120.400 0.054 0.000 2.097 139 D HA -0.073 4.574 4.640 0.012 0.000 0.195 139 D C 1.060 177.407 176.300 0.078 0.000 0.989 139 D CA 0.681 54.714 54.000 0.055 0.000 0.827 139 D CB -0.095 40.741 40.800 0.060 0.000 0.966 139 D HN 0.431 nan 8.370 nan 0.000 0.456 140 W N 2.352 123.615 121.300 -0.062 0.000 2.368 140 W HA 0.183 4.851 4.660 0.012 0.000 0.316 140 W C -0.394 176.095 176.519 -0.049 0.000 1.375 140 W CA -0.172 57.140 57.345 -0.054 0.000 1.261 140 W CB 0.333 29.725 29.460 -0.113 0.000 1.298 140 W HN -0.185 nan 8.180 nan 0.000 0.539 141 K N 4.348 124.649 120.400 -0.165 0.000 2.203 141 K HA 0.501 4.828 4.320 0.012 0.000 0.251 141 K C 0.474 177.037 176.600 -0.062 0.000 0.944 141 K CA -0.636 55.620 56.287 -0.052 0.000 0.829 141 K CB 1.551 34.007 32.500 -0.072 0.000 1.125 141 K HN 0.603 nan 8.250 nan 0.000 0.430 142 G N 0.343 109.175 108.800 0.054 0.000 2.653 142 G HA2 0.037 4.004 3.960 0.012 0.000 0.265 142 G HA3 0.037 4.004 3.960 0.012 0.000 0.265 142 G C 0.624 175.676 174.900 0.253 0.000 1.237 142 G CA -0.192 44.987 45.100 0.131 0.000 0.946 142 G HN 0.734 nan 8.290 nan 0.000 0.522 143 Y N -1.978 118.654 120.300 0.552 0.000 2.651 143 Y HA 0.032 4.590 4.550 0.012 0.000 0.296 143 Y C 1.979 177.984 175.900 0.175 0.000 1.150 143 Y CA 1.266 59.567 58.100 0.335 0.000 1.348 143 Y CB -0.291 38.416 38.460 0.410 0.000 0.983 143 Y HN 0.339 nan 8.280 nan 0.000 0.555 144 T N -4.219 110.136 114.554 -0.331 0.000 3.084 144 T HA 0.509 4.866 4.350 0.012 0.000 0.270 144 T C 1.380 176.007 174.700 -0.121 0.000 1.008 144 T CA 0.087 62.005 62.100 -0.304 0.000 0.900 144 T CB 0.126 68.715 68.868 -0.466 0.000 1.084 144 T HN 0.783 nan 8.240 nan 0.000 0.538 145 G N 1.456 110.222 108.800 -0.058 0.000 2.141 145 G HA2 -0.208 3.760 3.960 0.012 0.000 0.231 145 G HA3 -0.208 3.760 3.960 0.012 0.000 0.231 145 G C -0.116 174.775 174.900 -0.016 0.000 0.984 145 G CA -0.099 44.982 45.100 -0.031 0.000 0.660 145 G HN 0.652 nan 8.290 nan 0.000 0.525 146 K N 1.006 121.404 120.400 -0.004 0.000 2.087 146 K HA 0.582 4.910 4.320 0.012 0.000 0.255 146 K C 1.020 177.652 176.600 0.054 0.000 0.988 146 K CA 0.068 56.368 56.287 0.021 0.000 0.915 146 K CB 0.926 33.440 32.500 0.023 0.000 1.043 146 K HN 0.298 nan 8.250 nan 0.000 0.457 147 T N -1.259 113.326 114.554 0.052 0.000 2.868 147 T HA 0.276 4.634 4.350 0.012 0.000 0.292 147 T C 0.558 175.304 174.700 0.077 0.000 1.028 147 T CA -0.853 61.285 62.100 0.065 0.000 1.059 147 T CB 0.427 69.320 68.868 0.042 0.000 0.991 147 T HN 0.197 nan 8.240 nan 0.000 0.531 148 I N 3.296 123.910 120.570 0.073 0.000 2.471 148 I HA 0.148 4.325 4.170 0.012 0.000 0.286 148 I C 1.746 177.879 176.117 0.027 0.000 1.079 148 I CA -0.068 61.262 61.300 0.049 0.000 1.398 148 I CB 0.516 38.510 38.000 -0.010 0.000 1.403 148 I HN 1.082 nan 8.210 nan 0.000 0.530 149 T N 0.860 115.441 114.554 0.045 0.000 2.990 149 T HA 0.218 4.576 4.350 0.012 0.000 0.249 149 T C 0.231 174.972 174.700 0.068 0.000 1.039 149 T CA -0.104 62.029 62.100 0.054 0.000 1.036 149 T CB 0.145 69.057 68.868 0.073 0.000 0.994 149 T HN 0.470 nan 8.240 nan 0.000 0.489 150 D N 0.350 120.775 120.400 0.042 0.000 2.879 150 D HA 0.622 5.270 4.640 0.012 0.000 0.236 150 D C -1.522 174.727 176.300 -0.084 0.000 1.171 150 D CA -0.501 53.537 54.000 0.062 0.000 0.868 150 D CB 2.724 43.563 40.800 0.065 0.000 1.598 150 D HN 0.025 nan 8.370 nan 0.000 0.497 151 V N 2.523 122.398 119.914 -0.065 0.000 2.448 151 V HA 0.500 4.627 4.120 0.012 0.000 0.295 151 V C -0.686 175.263 176.094 -0.242 0.000 1.025 151 V CA -0.681 61.495 62.300 -0.207 0.000 0.859 151 V CB 1.327 33.039 31.823 -0.185 0.000 0.988 151 V HN 0.428 nan 8.190 nan 0.000 0.431 152 I N 4.612 124.934 120.570 -0.413 0.000 2.382 152 I HA 0.360 4.537 4.170 0.012 0.000 0.285 152 I C 0.210 176.159 176.117 -0.281 0.000 1.007 152 I CA -0.093 60.985 61.300 -0.370 0.000 1.142 152 I CB 1.366 39.062 38.000 -0.508 0.000 1.289 152 I HN 0.533 nan 8.210 nan 0.000 0.453 153 N N 7.323 125.801 118.700 -0.371 0.000 2.472 153 N HA 0.424 5.172 4.740 0.012 0.000 0.277 153 N C -1.082 174.371 175.510 -0.094 0.000 1.081 153 N CA -0.188 52.719 53.050 -0.238 0.000 0.973 153 N CB 1.020 39.323 38.487 -0.307 0.000 1.105 153 N HN 0.499 nan 8.380 nan 0.000 0.470 154 I N 2.682 123.233 120.570 -0.032 0.000 2.411 154 I HA 0.466 4.644 4.170 0.012 0.000 0.284 154 I C 0.506 176.601 176.117 -0.035 0.000 1.012 154 I CA -0.541 60.742 61.300 -0.028 0.000 1.119 154 I CB 1.601 39.588 38.000 -0.021 0.000 1.261 154 I HN 0.567 nan 8.210 nan 0.000 0.448 155 G N 6.115 114.906 108.800 -0.016 0.000 2.451 155 G HA2 0.626 4.594 3.960 0.012 0.000 0.292 155 G HA3 0.626 4.594 3.960 0.012 0.000 0.292 155 G C -2.116 172.785 174.900 0.002 0.000 1.427 155 G CA -0.446 44.642 45.100 -0.019 0.000 0.792 155 G HN 0.471 nan 8.290 nan 0.000 0.498 156 I N -0.495 120.070 120.570 -0.008 0.000 2.994 156 I HA 0.623 4.801 4.170 0.012 0.000 0.306 156 I C 0.993 177.098 176.117 -0.019 0.000 1.195 156 I CA 0.737 62.036 61.300 -0.002 0.000 1.001 156 I CB 1.981 39.979 38.000 -0.004 0.000 1.244 156 I HN 1.942 nan 8.210 nan 0.000 0.437 157 G N 3.758 112.539 108.800 -0.032 0.000 2.591 157 G HA2 -0.335 3.632 3.960 0.012 0.000 0.298 157 G HA3 -0.335 3.632 3.960 0.012 0.000 0.298 157 G C 0.891 175.743 174.900 -0.080 0.000 1.195 157 G CA 0.468 45.531 45.100 -0.062 0.000 0.989 157 G HN 1.337 nan 8.290 nan 0.000 0.551 158 G N -0.593 108.160 108.800 -0.079 0.000 2.470 158 G HA2 0.128 4.096 3.960 0.012 0.000 0.220 158 G HA3 0.128 4.096 3.960 0.012 0.000 0.220 158 G C 1.707 176.568 174.900 -0.065 0.000 1.121 158 G CA 1.911 46.959 45.100 -0.086 0.000 0.766 158 G HN 1.220 nan 8.290 nan 0.000 0.553 159 S N -0.539 115.139 115.700 -0.036 0.000 2.634 159 S HA 0.182 4.659 4.470 0.012 0.000 0.221 159 S C 1.063 175.657 174.600 -0.010 0.000 0.952 159 S CA 0.661 58.845 58.200 -0.027 0.000 0.930 159 S CB 0.233 63.438 63.200 0.009 0.000 0.780 159 S HN 0.664 nan 8.310 nan 0.000 0.498 160 D N -0.068 120.317 120.400 -0.026 0.000 2.829 160 D HA 0.098 4.745 4.640 0.012 0.000 0.250 160 D C 1.493 177.723 176.300 -0.117 0.000 1.304 160 D CA -0.189 53.807 54.000 -0.007 0.000 1.197 160 D CB -0.610 40.202 40.800 0.019 0.000 1.501 160 D HN 0.067 nan 8.370 nan 0.000 0.424 161 L N 1.136 122.292 121.223 -0.112 0.000 2.079 161 L HA 0.211 4.558 4.340 0.012 0.000 0.210 161 L C 2.096 178.900 176.870 -0.110 0.000 1.081 161 L CA 2.468 57.233 54.840 -0.125 0.000 0.752 161 L CB -1.004 40.998 42.059 -0.095 0.000 0.896 161 L HN 0.315 nan 8.230 nan 0.000 0.433 162 G N -0.614 108.153 108.800 -0.055 0.000 2.453 162 G HA2 -0.189 3.778 3.960 0.012 0.000 0.215 162 G HA3 -0.189 3.778 3.960 0.012 0.000 0.215 162 G C -0.583 174.095 174.900 -0.370 0.000 1.201 162 G CA 0.817 45.789 45.100 -0.214 0.000 0.784 162 G HN 0.338 nan 8.290 nan 0.000 0.545 163 P HA -0.083 nan 4.420 nan 0.000 0.215 163 P C 2.044 179.015 177.300 -0.548 0.000 1.153 163 P CA 0.618 63.574 63.100 -0.240 0.000 0.853 163 P CB -0.085 31.633 31.700 0.030 0.000 0.788 164 L N -1.124 119.512 121.223 -0.979 0.000 1.994 164 L HA -0.147 4.200 4.340 0.012 0.000 0.208 164 L C 2.226 178.726 176.870 -0.617 0.000 1.071 164 L CA 2.078 56.134 54.840 -1.306 0.000 0.745 164 L CB -1.412 40.044 42.059 -1.005 0.000 0.892 164 L HN -0.062 nan 8.230 nan 0.000 0.431 165 M N -1.231 118.098 119.600 -0.452 0.000 2.117 165 M HA -0.145 4.342 4.480 0.012 0.000 0.262 165 M C 2.125 178.262 176.300 -0.271 0.000 1.065 165 M CA 1.988 57.085 55.300 -0.338 0.000 1.114 165 M CB -0.475 31.921 32.600 -0.340 0.000 1.361 165 M HN 0.210 nan 8.290 nan 0.000 0.408 166 V N 0.681 120.408 119.914 -0.313 0.000 2.379 166 V HA -0.224 3.903 4.120 0.012 0.000 0.245 166 V C 2.597 178.628 176.094 -0.104 0.000 1.044 166 V CA 2.157 64.326 62.300 -0.218 0.000 1.036 166 V CB -1.400 30.265 31.823 -0.265 0.000 0.664 166 V HN 0.666 nan 8.190 nan 0.000 0.453 167 T N -2.139 112.356 114.554 -0.098 0.000 2.788 167 T HA -0.189 4.168 4.350 0.012 0.000 0.268 167 T C 1.726 176.459 174.700 0.054 0.000 1.044 167 T CA 1.312 63.432 62.100 0.033 0.000 1.139 167 T CB -0.284 68.579 68.868 -0.008 0.000 0.867 167 T HN 0.400 nan 8.240 nan 0.000 0.454 168 E N 1.826 122.017 120.200 -0.016 0.000 2.072 168 E HA 0.034 4.391 4.350 0.012 0.000 0.191 168 E C 2.655 179.343 176.600 0.146 0.000 0.985 168 E CA 1.340 57.800 56.400 0.100 0.000 0.801 168 E CB -0.729 28.997 29.700 0.044 0.000 0.750 168 E HN 0.687 nan 8.360 nan 0.000 0.452 169 A N 0.795 123.649 122.820 0.057 0.000 1.969 169 A HA -0.074 4.253 4.320 0.012 0.000 0.218 169 A C 1.985 179.527 177.584 -0.070 0.000 1.169 169 A CA 0.843 52.919 52.037 0.065 0.000 0.635 169 A CB -0.305 18.712 19.000 0.028 0.000 0.810 169 A HN 0.171 nan 8.150 nan 0.000 0.445 170 L N -0.656 120.541 121.223 -0.043 0.000 2.928 170 L HA 0.116 4.463 4.340 0.012 0.000 0.246 170 L C 1.303 178.174 176.870 0.002 0.000 1.239 170 L CA -0.400 54.447 54.840 0.012 0.000 1.035 170 L CB 0.080 42.156 42.059 0.028 0.000 1.360 170 L HN 0.099 nan 8.230 nan 0.000 0.529 171 K N 0.850 121.153 120.400 -0.163 0.000 2.089 171 K HA -0.158 4.170 4.320 0.012 0.000 0.210 171 K C -0.426 176.072 176.600 -0.169 0.000 1.048 171 K CA 1.547 57.785 56.287 -0.082 0.000 0.926 171 K CB -1.332 31.178 32.500 0.015 0.000 0.714 171 K HN 0.277 nan 8.250 nan 0.000 0.448 172 P HA -0.120 nan 4.420 nan 0.000 0.223 172 P C 0.514 177.513 177.300 -0.500 0.000 1.144 172 P CA 1.132 63.989 63.100 -0.405 0.000 0.783 172 P CB -0.099 31.243 31.700 -0.597 0.000 0.771 173 Y N -1.444 118.753 120.300 -0.172 0.000 2.524 173 Y HA 0.131 4.689 4.550 0.012 0.000 0.266 173 Y C 1.742 177.535 175.900 -0.179 0.000 1.180 173 Y CA 0.071 58.088 58.100 -0.139 0.000 1.244 173 Y CB -0.533 37.863 38.460 -0.107 0.000 1.125 173 Y HN 0.011 nan 8.280 nan 0.000 0.524 174 S N -1.363 114.232 115.700 -0.175 0.000 2.605 174 S HA 0.026 4.504 4.470 0.012 0.000 0.217 174 S C 0.794 175.250 174.600 -0.239 0.000 0.958 174 S CA -0.255 57.719 58.200 -0.377 0.000 0.919 174 S CB -0.579 62.059 63.200 -0.937 0.000 0.780 174 S HN 0.274 nan 8.310 nan 0.000 0.507 175 S N 1.265 116.882 115.700 -0.138 0.000 2.575 175 S HA 0.418 4.896 4.470 0.012 0.000 0.295 175 S C 1.383 175.942 174.600 -0.067 0.000 1.267 175 S CA 0.399 58.546 58.200 -0.089 0.000 1.074 175 S CB -0.211 62.948 63.200 -0.069 0.000 0.829 175 S HN 1.661 nan 8.310 nan 0.000 0.497 176 G N 2.574 111.343 108.800 -0.051 0.000 2.176 176 G HA2 -0.091 3.877 3.960 0.012 0.000 0.253 176 G HA3 -0.091 3.877 3.960 0.012 0.000 0.253 176 G C 0.442 175.320 174.900 -0.037 0.000 0.979 176 G CA -0.032 45.048 45.100 -0.033 0.000 0.641 176 G HN 1.501 nan 8.290 nan 0.000 0.530 177 G N 0.322 109.086 108.800 -0.059 0.000 2.410 177 G HA2 0.774 4.742 3.960 0.012 0.000 0.330 177 G HA3 0.774 4.742 3.960 0.012 0.000 0.330 177 G C -1.603 173.302 174.900 0.009 0.000 1.142 177 G CA -0.671 44.404 45.100 -0.041 0.000 0.902 177 G HN 0.261 nan 8.290 nan 0.000 0.491 178 P HA 0.214 nan 4.420 nan 0.000 0.274 178 P C -0.259 177.097 177.300 0.092 0.000 1.246 178 P CA -0.464 62.661 63.100 0.041 0.000 0.795 178 P CB 1.220 32.920 31.700 0.000 0.000 1.006 179 R N -0.013 120.535 120.500 0.079 0.000 2.590 179 R HA 0.276 4.623 4.340 0.012 0.000 0.274 179 R C 0.032 176.306 176.300 -0.043 0.000 1.061 179 R CA -0.370 55.744 56.100 0.023 0.000 1.081 179 R CB 0.208 30.536 30.300 0.047 0.000 0.984 179 R HN 0.362 nan 8.270 nan 0.000 0.448 180 V N 0.008 119.761 119.914 -0.268 0.000 2.459 180 V HA 0.613 4.740 4.120 0.012 0.000 0.295 180 V C -1.078 174.718 176.094 -0.498 0.000 1.029 180 V CA -1.092 60.994 62.300 -0.356 0.000 0.874 180 V CB 1.128 32.656 31.823 -0.491 0.000 0.985 180 V HN 0.649 nan 8.190 nan 0.000 0.438 181 W N 3.084 124.069 121.300 -0.525 0.000 2.761 181 W HA 0.824 5.491 4.660 0.012 0.000 0.340 181 W C -1.117 174.983 176.519 -0.698 0.000 1.072 181 W CA -0.951 56.152 57.345 -0.403 0.000 1.215 181 W CB 1.894 31.189 29.460 -0.275 0.000 1.420 181 W HN 0.493 nan 8.180 nan 0.000 0.519 182 F N 2.099 122.100 119.950 0.086 0.000 2.460 182 F HA 0.584 5.118 4.527 0.012 0.000 0.341 182 F C -0.250 175.463 175.800 -0.145 0.000 1.130 182 F CA -1.184 56.805 58.000 -0.018 0.000 0.962 182 F CB 1.221 40.207 39.000 -0.023 0.000 1.171 182 F HN -0.172 nan 8.300 nan 0.000 0.436 183 V N 2.832 122.674 119.914 -0.120 0.000 2.417 183 V HA 0.473 4.600 4.120 0.012 0.000 0.291 183 V C 0.079 176.057 176.094 -0.194 0.000 1.024 183 V CA -0.068 61.964 62.300 -0.447 0.000 0.861 183 V CB 1.542 33.194 31.823 -0.285 0.000 0.985 183 V HN 0.941 nan 8.190 nan 0.000 0.436 184 S N 2.687 118.321 115.700 -0.111 0.000 3.330 184 S HA 0.151 4.629 4.470 0.012 0.000 0.259 184 S C 0.633 175.328 174.600 0.157 0.000 1.095 184 S CA -0.205 58.054 58.200 0.098 0.000 0.841 184 S CB -0.128 63.164 63.200 0.154 0.000 0.890 184 S HN 0.545 nan 8.310 nan 0.000 0.446 185 N N 1.635 120.546 118.700 0.351 0.000 2.441 185 N HA 0.178 4.926 4.740 0.012 0.000 0.251 185 N C 0.717 176.300 175.510 0.123 0.000 1.242 185 N CA -0.060 53.099 53.050 0.182 0.000 0.898 185 N CB 0.936 39.495 38.487 0.120 0.000 1.100 185 N HN 0.339 nan 8.380 nan 0.000 0.443 186 I N 1.651 122.256 120.570 0.059 0.000 2.546 186 I HA -0.071 4.106 4.170 0.012 0.000 0.255 186 I C 0.293 176.436 176.117 0.043 0.000 1.163 186 I CA 0.513 61.835 61.300 0.036 0.000 1.457 186 I CB -0.557 37.453 38.000 0.017 0.000 1.092 186 I HN 0.541 nan 8.210 nan 0.000 0.434 187 D N 0.807 121.235 120.400 0.046 0.000 2.570 187 D HA -0.058 4.589 4.640 0.012 0.000 0.243 187 D C 1.610 177.944 176.300 0.056 0.000 1.171 187 D CA 0.914 54.936 54.000 0.037 0.000 0.879 187 D CB 0.824 41.636 40.800 0.020 0.000 1.143 187 D HN 0.361 nan 8.370 nan 0.000 0.511 188 G N 3.342 112.165 108.800 0.039 0.000 2.485 188 G HA2 -0.310 3.657 3.960 0.012 0.000 0.221 188 G HA3 -0.310 3.657 3.960 0.012 0.000 0.221 188 G C 1.485 176.413 174.900 0.048 0.000 1.115 188 G CA 1.200 46.322 45.100 0.037 0.000 0.751 188 G HN 0.591 nan 8.290 nan 0.000 0.567 189 T N -0.584 114.001 114.554 0.052 0.000 2.759 189 T HA -0.141 4.217 4.350 0.012 0.000 0.269 189 T C 1.881 176.649 174.700 0.113 0.000 1.042 189 T CA 1.415 63.549 62.100 0.057 0.000 1.140 189 T CB -0.356 68.532 68.868 0.034 0.000 0.864 189 T HN 0.607 nan 8.240 nan 0.000 0.455 190 H N -0.209 118.868 119.070 0.011 0.000 2.293 190 H HA 0.028 4.592 4.556 0.013 0.000 0.300 190 H C 2.386 177.715 175.328 0.002 0.000 1.082 190 H CA 1.300 57.361 56.048 0.021 0.000 1.308 190 H CB -0.087 29.691 29.762 0.028 0.000 1.375 190 H HN 0.250 nan 8.280 nan 0.000 0.495 191 I N 0.188 120.789 120.570 0.052 0.000 2.439 191 I HA -0.151 4.026 4.170 0.012 0.000 0.251 191 I C 2.464 178.513 176.117 -0.113 0.000 1.139 191 I CA 0.911 62.163 61.300 -0.079 0.000 1.438 191 I CB -0.168 37.779 38.000 -0.088 0.000 1.085 191 I HN 0.327 nan 8.210 nan 0.000 0.427 192 A N 0.824 123.613 122.820 -0.051 0.000 1.877 192 A HA -0.202 4.126 4.320 0.012 0.000 0.216 192 A C 2.198 179.744 177.584 -0.063 0.000 1.186 192 A CA 1.445 53.445 52.037 -0.062 0.000 0.620 192 A CB -0.422 18.573 19.000 -0.008 0.000 0.822 192 A HN 0.257 nan 8.150 nan 0.000 0.443 193 K N -0.372 120.025 120.400 -0.005 0.000 2.211 193 K HA -0.042 4.286 4.320 0.012 0.000 0.203 193 K C 1.944 178.528 176.600 -0.026 0.000 1.050 193 K CA 1.552 57.851 56.287 0.019 0.000 0.945 193 K CB -0.780 31.770 32.500 0.083 0.000 0.732 193 K HN 0.537 nan 8.250 nan 0.000 0.451 194 T N 1.921 116.419 114.554 -0.093 0.000 2.809 194 T HA 0.042 4.399 4.350 0.012 0.000 0.260 194 T C 2.004 176.388 174.700 -0.527 0.000 1.039 194 T CA 0.642 62.573 62.100 -0.281 0.000 1.141 194 T CB -0.089 68.641 68.868 -0.229 0.000 0.869 194 T HN 0.074 nan 8.240 nan 0.000 0.437 195 L N 1.074 121.998 121.223 -0.497 0.000 2.191 195 L HA -0.031 4.317 4.340 0.012 0.000 0.212 195 L C 2.999 179.637 176.870 -0.386 0.000 1.103 195 L CA 0.885 55.275 54.840 -0.750 0.000 0.769 195 L CB -0.714 40.687 42.059 -1.095 0.000 0.908 195 L HN 0.240 nan 8.230 nan 0.000 0.438 196 A N -0.675 122.023 122.820 -0.203 0.000 2.024 196 A HA -0.200 4.127 4.320 0.012 0.000 0.220 196 A C 2.005 179.579 177.584 -0.017 0.000 1.164 196 A CA 1.697 53.712 52.037 -0.038 0.000 0.643 196 A CB -0.819 18.176 19.000 -0.009 0.000 0.806 196 A HN 0.613 nan 8.150 nan 0.000 0.451 197 C N -0.587 118.642 119.300 -0.119 0.000 2.780 197 C HA 0.567 5.035 4.460 0.012 0.000 0.287 197 C C 0.507 175.427 174.990 -0.115 0.000 1.288 197 C CA -0.838 58.140 59.018 -0.067 0.000 1.713 197 C CB -1.959 25.780 27.740 -0.003 0.000 1.955 197 C HN 0.413 nan 8.230 nan 0.000 0.613 198 L N 1.459 122.611 121.223 -0.118 0.000 2.330 198 L HA 0.491 4.838 4.340 0.012 0.000 0.271 198 L C -0.297 176.740 176.870 0.279 0.000 1.013 198 L CA -0.247 54.578 54.840 -0.025 0.000 0.816 198 L CB 0.982 42.910 42.059 -0.217 0.000 1.287 198 L HN 0.101 nan 8.230 nan 0.000 0.435 199 N N 1.911 120.759 118.700 0.246 0.000 2.444 199 N HA 0.281 5.028 4.740 0.012 0.000 0.262 199 N C -2.156 173.541 175.510 0.311 0.000 0.974 199 N CA -1.967 51.227 53.050 0.239 0.000 0.933 199 N CB 2.271 40.844 38.487 0.144 0.000 1.137 199 N HN 0.209 nan 8.380 nan 0.000 0.498 200 P HA -0.150 nan 4.420 nan 0.000 0.217 200 P C 0.468 177.989 177.300 0.369 0.000 1.151 200 P CA 1.477 64.706 63.100 0.215 0.000 0.849 200 P CB 0.359 31.914 31.700 -0.241 0.000 0.787 201 E N -0.673 119.694 120.200 0.278 0.000 2.268 201 E HA -0.074 4.284 4.350 0.012 0.000 0.195 201 E C 1.125 177.942 176.600 0.361 0.000 0.995 201 E CA 1.437 57.985 56.400 0.247 0.000 0.836 201 E CB -0.352 29.328 29.700 -0.033 0.000 0.763 201 E HN 0.375 nan 8.360 nan 0.000 0.491 202 S N -0.407 115.467 115.700 0.290 0.000 2.754 202 S HA 0.252 4.729 4.470 0.012 0.000 0.247 202 S C 0.127 174.839 174.600 0.185 0.000 1.031 202 S CA -0.678 57.658 58.200 0.227 0.000 1.014 202 S CB 0.806 64.085 63.200 0.132 0.000 0.918 202 S HN -0.138 nan 8.310 nan 0.000 0.519 203 S N 2.556 118.406 115.700 0.250 0.000 2.451 203 S HA 0.612 5.090 4.470 0.012 0.000 0.301 203 S C -0.976 173.602 174.600 -0.038 0.000 1.116 203 S CA -0.668 57.536 58.200 0.008 0.000 1.093 203 S CB 1.463 64.629 63.200 -0.056 0.000 1.017 203 S HN 0.495 nan 8.310 nan 0.000 0.482 204 L N 4.307 125.350 121.223 -0.300 0.000 2.325 204 L HA 0.604 4.951 4.340 0.012 0.000 0.281 204 L C -1.801 174.736 176.870 -0.556 0.000 1.004 204 L CA -0.503 54.163 54.840 -0.291 0.000 0.823 204 L CB 0.575 42.517 42.059 -0.196 0.000 1.236 204 L HN 0.570 nan 8.230 nan 0.000 0.415 205 F N 5.343 125.036 119.950 -0.429 0.000 2.404 205 F HA 0.484 5.018 4.527 0.012 0.000 0.339 205 F C 0.557 176.204 175.800 -0.257 0.000 1.105 205 F CA -0.445 57.284 58.000 -0.451 0.000 1.087 205 F CB 1.461 39.962 39.000 -0.832 0.000 1.143 205 F HN 0.252 nan 8.300 nan 0.000 0.491 206 I N 5.128 125.687 120.570 -0.017 0.000 2.382 206 I HA 0.260 4.437 4.170 0.012 0.000 0.285 206 I C -0.819 175.322 176.117 0.041 0.000 1.007 206 I CA -0.601 60.694 61.300 -0.009 0.000 1.142 206 I CB 1.054 38.994 38.000 -0.099 0.000 1.289 206 I HN 0.314 nan 8.210 nan 0.000 0.453 207 I N 6.060 126.696 120.570 0.109 0.000 2.281 207 I HA 0.295 4.473 4.170 0.012 0.000 0.293 207 I C 0.739 176.919 176.117 0.106 0.000 1.085 207 I CA -0.261 61.074 61.300 0.058 0.000 1.257 207 I CB 0.639 38.655 38.000 0.027 0.000 1.430 207 I HN 0.502 nan 8.210 nan 0.000 0.489 208 A N 4.993 127.834 122.820 0.035 0.000 2.260 208 A HA 0.591 4.919 4.320 0.012 0.000 0.312 208 A C 0.251 177.876 177.584 0.068 0.000 1.321 208 A CA -0.268 51.814 52.037 0.076 0.000 0.928 208 A CB 0.514 19.529 19.000 0.025 0.000 1.158 208 A HN 0.640 nan 8.150 nan 0.000 0.542 209 S N 2.065 117.879 115.700 0.189 0.000 2.616 209 S HA 0.241 4.719 4.470 0.012 0.000 0.276 209 S C 0.593 175.357 174.600 0.273 0.000 1.159 209 S CA -0.511 57.778 58.200 0.148 0.000 1.000 209 S CB 0.958 64.099 63.200 -0.098 0.000 1.117 209 S HN 0.801 nan 8.310 nan 0.000 0.464 210 K N 2.255 122.827 120.400 0.287 0.000 2.032 210 K HA -0.116 4.211 4.320 0.012 0.000 0.209 210 K C 1.747 178.309 176.600 -0.063 0.000 1.048 210 K CA 2.445 58.775 56.287 0.072 0.000 0.927 210 K CB -0.333 32.277 32.500 0.185 0.000 0.712 210 K HN 0.758 nan 8.250 nan 0.000 0.441 211 T N -3.084 111.490 114.554 0.034 0.000 3.044 211 T HA -0.006 4.351 4.350 0.012 0.000 0.255 211 T C 0.812 175.596 174.700 0.141 0.000 1.073 211 T CA 0.279 62.402 62.100 0.038 0.000 1.125 211 T CB -0.204 68.682 68.868 0.030 0.000 0.908 211 T HN 0.304 nan 8.240 nan 0.000 0.480 212 F N 2.237 122.156 119.950 -0.052 0.000 3.074 212 F HA -0.275 4.260 4.527 0.013 0.000 0.289 212 F C 1.052 176.827 175.800 -0.042 0.000 0.863 212 F CA 1.029 58.993 58.000 -0.060 0.000 1.121 212 F CB -1.720 37.239 39.000 -0.067 0.000 1.169 212 F HN 0.533 nan 8.300 nan 0.000 0.570 213 T N -5.333 109.213 114.554 -0.012 0.000 3.041 213 T HA 0.188 4.546 4.350 0.012 0.000 0.276 213 T C 0.622 175.295 174.700 -0.045 0.000 0.948 213 T CA 0.560 62.654 62.100 -0.010 0.000 0.885 213 T CB 0.077 68.965 68.868 0.034 0.000 1.175 213 T HN 0.122 nan 8.240 nan 0.000 0.529 214 T N 3.220 117.732 114.554 -0.071 0.000 2.871 214 T HA 0.050 4.407 4.350 0.012 0.000 0.296 214 T C 1.229 175.885 174.700 -0.075 0.000 0.998 214 T CA 0.141 62.205 62.100 -0.060 0.000 1.162 214 T CB 1.285 70.114 68.868 -0.065 0.000 0.947 214 T HN 0.406 nan 8.240 nan 0.000 0.536 215 Q N 2.420 122.196 119.800 -0.040 0.000 2.061 215 Q HA -0.215 4.133 4.340 0.012 0.000 0.204 215 Q C 1.811 177.784 176.000 -0.044 0.000 0.984 215 Q CA 1.899 57.681 55.803 -0.035 0.000 0.846 215 Q CB 0.052 28.783 28.738 -0.012 0.000 0.902 215 Q HN 0.735 nan 8.270 nan 0.000 0.421 216 E N -0.536 119.641 120.200 -0.038 0.000 2.058 216 E HA -0.162 4.195 4.350 0.012 0.000 0.194 216 E C 2.022 178.584 176.600 -0.062 0.000 0.997 216 E CA 1.988 58.368 56.400 -0.033 0.000 0.801 216 E CB -0.250 29.441 29.700 -0.016 0.000 0.746 216 E HN 0.334 nan 8.360 nan 0.000 0.450 217 T N 1.046 115.540 114.554 -0.100 0.000 2.737 217 T HA -0.088 4.270 4.350 0.012 0.000 0.265 217 T C 1.740 176.300 174.700 -0.233 0.000 1.038 217 T CA 0.902 62.905 62.100 -0.162 0.000 1.144 217 T CB -0.102 68.643 68.868 -0.204 0.000 0.866 217 T HN 0.035 nan 8.240 nan 0.000 0.434 218 I N 1.802 122.222 120.570 -0.250 0.000 2.315 218 I HA -0.101 4.077 4.170 0.012 0.000 0.248 218 I C 2.576 178.631 176.117 -0.104 0.000 1.117 218 I CA 1.391 62.535 61.300 -0.260 0.000 1.404 218 I CB -1.852 36.034 38.000 -0.191 0.000 1.071 218 I HN 0.265 nan 8.210 nan 0.000 0.419 219 T N 1.282 115.799 114.554 -0.063 0.000 2.777 219 T HA -0.108 4.250 4.350 0.012 0.000 0.266 219 T C 1.792 176.484 174.700 -0.014 0.000 1.040 219 T CA 1.188 63.279 62.100 -0.016 0.000 1.141 219 T CB -0.196 68.666 68.868 -0.011 0.000 0.868 219 T HN 0.262 nan 8.240 nan 0.000 0.444 220 N N 1.329 120.004 118.700 -0.041 0.000 2.120 220 N HA 0.004 4.752 4.740 0.012 0.000 0.188 220 N C 2.160 177.649 175.510 -0.035 0.000 1.024 220 N CA 1.303 54.328 53.050 -0.041 0.000 0.852 220 N CB -0.493 37.960 38.487 -0.056 0.000 1.003 220 N HN 0.414 nan 8.380 nan 0.000 0.424 221 A N 1.656 124.439 122.820 -0.062 0.000 1.902 221 A HA -0.123 4.204 4.320 0.012 0.000 0.217 221 A C 2.166 179.868 177.584 0.198 0.000 1.181 221 A CA 1.285 53.316 52.037 -0.009 0.000 0.623 221 A CB -0.218 18.570 19.000 -0.353 0.000 0.818 221 A HN 0.060 nan 8.150 nan 0.000 0.443 222 K N -0.458 120.059 120.400 0.195 0.000 2.097 222 K HA -0.067 4.260 4.320 0.012 0.000 0.205 222 K C 2.066 178.722 176.600 0.093 0.000 1.050 222 K CA 1.749 58.152 56.287 0.193 0.000 0.938 222 K CB -1.106 31.478 32.500 0.140 0.000 0.718 222 K HN 0.506 nan 8.250 nan 0.000 0.442 223 T N 1.220 115.812 114.554 0.064 0.000 2.777 223 T HA -0.088 4.269 4.350 0.012 0.000 0.266 223 T C 1.889 176.637 174.700 0.080 0.000 1.040 223 T CA 1.394 63.527 62.100 0.055 0.000 1.141 223 T CB -0.147 68.734 68.868 0.021 0.000 0.868 223 T HN 0.312 nan 8.240 nan 0.000 0.444 224 A N 1.417 124.250 122.820 0.021 0.000 1.898 224 A HA -0.070 4.257 4.320 0.012 0.000 0.216 224 A C 2.210 179.918 177.584 0.207 0.000 1.181 224 A CA 1.820 53.817 52.037 -0.066 0.000 0.620 224 A CB -0.466 18.237 19.000 -0.496 0.000 0.819 224 A HN 0.460 nan 8.150 nan 0.000 0.442 225 K N -0.497 119.997 120.400 0.156 0.000 2.057 225 K HA -0.182 4.145 4.320 0.012 0.000 0.206 225 K C 1.386 178.054 176.600 0.114 0.000 1.050 225 K CA 1.613 57.906 56.287 0.010 0.000 0.935 225 K CB -0.177 32.116 32.500 -0.346 0.000 0.715 225 K HN 0.345 nan 8.250 nan 0.000 0.439 226 D N -0.103 120.350 120.400 0.089 0.000 2.104 226 D HA -0.200 4.447 4.640 0.012 0.000 0.194 226 D C 1.420 177.796 176.300 0.126 0.000 0.994 226 D CA 1.048 55.088 54.000 0.068 0.000 0.830 226 D CB -0.389 40.447 40.800 0.061 0.000 0.959 226 D HN 0.398 nan 8.370 nan 0.000 0.452 227 W N 0.945 122.260 121.300 0.026 0.000 2.333 227 W HA -0.279 4.389 4.660 0.013 0.000 0.316 227 W C 2.129 178.697 176.519 0.081 0.000 1.215 227 W CA 1.445 58.817 57.345 0.045 0.000 1.278 227 W CB -0.811 28.684 29.460 0.058 0.000 1.154 227 W HN -0.041 nan 8.180 nan 0.000 0.486 228 F N 1.045 121.044 119.950 0.082 0.000 2.026 228 F HA -0.243 4.291 4.527 0.012 0.000 0.296 228 F C 2.152 177.783 175.800 -0.281 0.000 1.133 228 F CA 2.460 60.370 58.000 -0.150 0.000 1.188 228 F CB -1.084 38.064 39.000 0.246 0.000 0.968 228 F HN -0.152 nan 8.300 nan 0.000 0.476 229 L N 0.026 121.052 121.223 -0.329 0.000 2.349 229 L HA -0.209 4.138 4.340 0.012 0.000 0.220 229 L C 2.297 178.925 176.870 -0.402 0.000 1.130 229 L CA 0.430 55.000 54.840 -0.450 0.000 0.791 229 L CB -0.742 41.197 42.059 -0.199 0.000 0.918 229 L HN 0.297 nan 8.230 nan 0.000 0.444 230 L N -1.210 119.807 121.223 -0.344 0.000 2.265 230 L HA -0.157 4.190 4.340 0.012 0.000 0.215 230 L C 2.244 178.915 176.870 -0.330 0.000 1.117 230 L CA 1.622 56.295 54.840 -0.279 0.000 0.782 230 L CB -0.171 41.746 42.059 -0.237 0.000 0.914 230 L HN 0.100 nan 8.230 nan 0.000 0.441 231 S N -1.662 113.750 115.700 -0.480 0.000 2.591 231 S HA 0.237 4.714 4.470 0.012 0.000 0.235 231 S C 1.895 176.224 174.600 -0.452 0.000 1.074 231 S CA 0.394 58.352 58.200 -0.402 0.000 0.925 231 S CB 0.035 62.998 63.200 -0.395 0.000 0.818 231 S HN 0.477 nan 8.310 nan 0.000 0.535 232 A N 1.579 123.855 122.820 -0.906 0.000 2.015 232 A HA -0.010 4.317 4.320 0.012 0.000 0.219 232 A C 1.384 178.603 177.584 -0.609 0.000 1.163 232 A CA 1.423 52.727 52.037 -1.223 0.000 0.646 232 A CB -0.248 17.529 19.000 -2.039 0.000 0.806 232 A HN 0.265 nan 8.150 nan 0.000 0.448 233 K N -1.062 119.051 120.400 -0.477 0.000 7.952 233 K HA -0.224 4.103 4.320 0.012 0.000 0.482 233 K C 0.159 176.625 176.600 -0.223 0.000 0.374 233 K CA 1.943 58.065 56.287 -0.276 0.000 1.938 233 K CB -1.869 30.521 32.500 -0.183 0.000 0.742 233 K HN 0.635 nan 8.250 nan 0.000 0.896 234 D N 2.823 123.093 120.400 -0.216 0.000 2.339 234 D HA 0.144 4.791 4.640 0.012 0.000 0.256 234 D C -1.594 174.647 176.300 -0.099 0.000 1.214 234 D CA -1.963 51.962 54.000 -0.124 0.000 0.877 234 D CB 1.038 41.795 40.800 -0.072 0.000 1.111 234 D HN 0.022 nan 8.370 nan 0.000 0.478 235 P HA -0.092 nan 4.420 nan 0.000 0.234 235 P C 1.034 178.340 177.300 0.009 0.000 1.167 235 P CA 0.607 63.682 63.100 -0.042 0.000 0.763 235 P CB 0.028 31.686 31.700 -0.070 0.000 0.835 236 S N -1.270 114.442 115.700 0.021 0.000 2.522 236 S HA -0.065 4.413 4.470 0.012 0.000 0.227 236 S C 1.669 176.341 174.600 0.120 0.000 0.986 236 S CA 1.171 59.402 58.200 0.051 0.000 0.929 236 S CB -1.618 61.603 63.200 0.034 0.000 0.769 236 S HN 0.275 nan 8.310 nan 0.000 0.529 237 T N -0.765 113.889 114.554 0.167 0.000 3.067 237 T HA 0.147 4.504 4.350 0.012 0.000 0.261 237 T C 1.626 176.619 174.700 0.488 0.000 1.110 237 T CA 0.616 62.912 62.100 0.327 0.000 1.113 237 T CB -0.626 68.396 68.868 0.256 0.000 0.917 237 T HN 0.204 nan 8.240 nan 0.000 0.499 238 V N 2.073 122.213 119.914 0.376 0.000 2.469 238 V HA -0.132 3.995 4.120 0.012 0.000 0.251 238 V C 3.163 179.467 176.094 0.349 0.000 1.064 238 V CA 1.587 64.065 62.300 0.297 0.000 1.066 238 V CB -1.391 30.443 31.823 0.019 0.000 0.667 238 V HN 0.693 nan 8.190 nan 0.000 0.461 239 A N -0.516 122.469 122.820 0.275 0.000 2.125 239 A HA -0.181 4.146 4.320 0.012 0.000 0.219 239 A C 2.163 179.979 177.584 0.386 0.000 1.156 239 A CA 1.522 53.726 52.037 0.278 0.000 0.671 239 A CB -0.306 18.799 19.000 0.175 0.000 0.794 239 A HN 0.600 nan 8.150 nan 0.000 0.459 240 K N -1.608 119.022 120.400 0.384 0.000 2.358 240 K HA 0.143 4.470 4.320 0.012 0.000 0.197 240 K C 0.480 177.259 176.600 0.298 0.000 1.025 240 K CA 0.287 56.795 56.287 0.368 0.000 1.104 240 K CB 0.221 32.798 32.500 0.127 0.000 0.855 240 K HN 0.583 nan 8.250 nan 0.000 0.531 241 H N -1.292 118.009 119.070 0.386 0.000 3.233 241 H HA 0.195 4.759 4.556 0.012 0.000 0.263 241 H C -0.759 174.569 175.328 -0.001 0.000 1.168 241 H CA 0.006 56.138 56.048 0.140 0.000 1.159 241 H CB 0.743 30.350 29.762 -0.259 0.000 1.593 241 H HN -0.058 nan 8.280 nan 0.000 0.580 242 F N 1.807 121.907 119.950 0.251 0.000 2.539 242 F HA 0.370 4.904 4.527 0.012 0.000 0.318 242 F C 0.134 176.058 175.800 0.207 0.000 1.135 242 F CA -1.153 56.998 58.000 0.252 0.000 0.915 242 F CB 1.916 41.079 39.000 0.271 0.000 1.176 242 F HN -0.231 nan 8.300 nan 0.000 0.440 243 V N 0.045 120.123 119.914 0.272 0.000 3.102 243 V HA 1.046 5.174 4.120 0.012 0.000 0.312 243 V C -0.970 175.247 176.094 0.205 0.000 1.135 243 V CA -1.183 61.219 62.300 0.170 0.000 1.022 243 V CB 1.561 33.373 31.823 -0.018 0.000 1.056 243 V HN 0.998 nan 8.190 nan 0.000 0.436 244 A N 2.268 125.202 122.820 0.190 0.000 2.475 244 A HA 0.905 5.232 4.320 0.012 0.000 0.301 244 A C -1.100 176.613 177.584 0.215 0.000 1.059 244 A CA -0.776 51.389 52.037 0.214 0.000 0.710 244 A CB 1.696 20.769 19.000 0.122 0.000 1.288 244 A HN 1.096 nan 8.150 nan 0.000 0.408 245 L N 1.879 123.247 121.223 0.241 0.000 2.318 245 L HA 0.742 5.090 4.340 0.012 0.000 0.277 245 L C 0.100 177.202 176.870 0.386 0.000 1.008 245 L CA -0.279 54.729 54.840 0.280 0.000 0.846 245 L CB 1.138 43.303 42.059 0.176 0.000 1.220 245 L HN 0.714 nan 8.230 nan 0.000 0.423 246 S N 0.438 116.251 115.700 0.187 0.000 2.661 246 S HA 0.478 4.955 4.470 0.012 0.000 0.268 246 S C 0.335 174.601 174.600 -0.557 0.000 1.162 246 S CA 0.291 58.425 58.200 -0.109 0.000 0.817 246 S CB 1.833 65.024 63.200 -0.015 0.000 1.141 246 S HN 0.688 nan 8.310 nan 0.000 0.477 247 T N -0.749 113.430 114.554 -0.625 0.000 3.010 247 T HA 0.339 4.696 4.350 0.012 0.000 0.257 247 T C 0.191 174.693 174.700 -0.330 0.000 1.020 247 T CA -0.074 61.667 62.100 -0.598 0.000 0.938 247 T CB -0.276 68.207 68.868 -0.641 0.000 1.049 247 T HN 0.359 nan 8.240 nan 0.000 0.522 248 N N 1.913 120.463 118.700 -0.250 0.000 2.801 248 N HA 0.241 4.988 4.740 0.012 0.000 0.235 248 N C 0.692 176.076 175.510 -0.211 0.000 1.069 248 N CA 0.010 52.960 53.050 -0.168 0.000 0.946 248 N CB 1.160 39.606 38.487 -0.069 0.000 1.212 248 N HN 0.180 nan 8.380 nan 0.000 0.509 249 T N 0.959 115.403 114.554 -0.185 0.000 2.788 249 T HA -0.130 4.227 4.350 0.012 0.000 0.268 249 T C 1.827 176.439 174.700 -0.147 0.000 1.044 249 T CA 1.606 63.599 62.100 -0.179 0.000 1.139 249 T CB 0.074 68.865 68.868 -0.129 0.000 0.867 249 T HN 0.581 nan 8.240 nan 0.000 0.454 250 A N 2.026 124.787 122.820 -0.099 0.000 1.858 250 A HA -0.122 4.206 4.320 0.012 0.000 0.216 250 A C 2.327 179.883 177.584 -0.047 0.000 1.190 250 A CA 1.252 53.254 52.037 -0.058 0.000 0.617 250 A CB -0.331 18.652 19.000 -0.029 0.000 0.827 250 A HN 0.203 nan 8.150 nan 0.000 0.443 251 K N -0.208 120.169 120.400 -0.039 0.000 2.147 251 K HA -0.038 4.290 4.320 0.012 0.000 0.205 251 K C 1.984 178.561 176.600 -0.039 0.000 1.049 251 K CA 1.189 57.506 56.287 0.049 0.000 0.936 251 K CB -0.786 31.815 32.500 0.168 0.000 0.722 251 K HN 0.356 nan 8.250 nan 0.000 0.446 252 V N 1.867 121.529 119.914 -0.421 0.000 2.343 252 V HA -0.192 3.936 4.120 0.012 0.000 0.247 252 V C 2.546 178.538 176.094 -0.170 0.000 1.051 252 V CA 1.462 63.335 62.300 -0.711 0.000 1.036 252 V CB -0.328 31.044 31.823 -0.751 0.000 0.654 252 V HN 0.227 nan 8.190 nan 0.000 0.451 253 K N 0.353 120.686 120.400 -0.111 0.000 2.057 253 K HA -0.178 4.149 4.320 0.012 0.000 0.206 253 K C 2.148 178.757 176.600 0.015 0.000 1.050 253 K CA 1.624 57.888 56.287 -0.038 0.000 0.935 253 K CB -0.251 32.221 32.500 -0.047 0.000 0.715 253 K HN 0.596 nan 8.250 nan 0.000 0.439 254 E N -0.747 119.478 120.200 0.042 0.000 2.118 254 E HA -0.195 4.162 4.350 0.012 0.000 0.195 254 E C 1.894 178.569 176.600 0.125 0.000 0.992 254 E CA 0.982 57.426 56.400 0.073 0.000 0.804 254 E CB -0.205 29.551 29.700 0.093 0.000 0.741 254 E HN 0.255 nan 8.360 nan 0.000 0.458 255 F N -0.193 119.801 119.950 0.074 0.000 2.186 255 F HA -0.002 4.532 4.527 0.012 0.000 0.299 255 F C 1.415 177.233 175.800 0.031 0.000 1.090 255 F CA 1.966 60.035 58.000 0.116 0.000 1.307 255 F CB 0.243 39.446 39.000 0.339 0.000 1.019 255 F HN 0.130 nan 8.300 nan 0.000 0.489 256 G N 0.427 109.202 108.800 -0.042 0.000 2.200 256 G HA2 -0.091 3.877 3.960 0.012 0.000 0.145 256 G HA3 -0.091 3.877 3.960 0.012 0.000 0.145 256 G C -0.033 174.846 174.900 -0.035 0.000 1.021 256 G CA -0.080 44.922 45.100 -0.164 0.000 0.720 256 G HN 0.299 nan 8.290 nan 0.000 0.494 257 I N 1.319 121.955 120.570 0.110 0.000 2.392 257 I HA 0.372 4.549 4.170 0.012 0.000 0.295 257 I C -0.292 175.849 176.117 0.040 0.000 0.985 257 I CA -0.788 60.590 61.300 0.130 0.000 1.221 257 I CB 1.332 39.463 38.000 0.218 0.000 1.366 257 I HN -0.065 nan 8.210 nan 0.000 0.467 258 D N 7.192 127.617 120.400 0.041 0.000 2.304 258 D HA 0.154 4.802 4.640 0.012 0.000 0.247 258 D C -1.598 174.681 176.300 -0.036 0.000 1.089 258 D CA -1.050 52.952 54.000 0.003 0.000 0.910 258 D CB 0.900 41.712 40.800 0.021 0.000 1.199 258 D HN 0.234 nan 8.370 nan 0.000 0.426 259 P HA -0.264 nan 4.420 nan 0.000 0.217 259 P C 1.359 178.580 177.300 -0.132 0.000 1.158 259 P CA 1.464 64.506 63.100 -0.097 0.000 0.887 259 P CB 0.052 31.707 31.700 -0.075 0.000 0.792 260 Q N -1.045 118.694 119.800 -0.101 0.000 2.364 260 Q HA -0.142 4.206 4.340 0.012 0.000 0.209 260 Q C 0.712 176.572 176.000 -0.233 0.000 0.977 260 Q CA 1.518 57.240 55.803 -0.135 0.000 0.885 260 Q CB -1.276 27.431 28.738 -0.053 0.000 0.941 260 Q HN 0.326 nan 8.270 nan 0.000 0.464 261 N N 0.142 118.734 118.700 -0.179 0.000 2.251 261 N HA 0.180 4.927 4.740 0.012 0.000 0.217 261 N C -0.511 174.839 175.510 -0.267 0.000 1.124 261 N CA 0.021 52.942 53.050 -0.215 0.000 0.843 261 N CB 0.507 39.007 38.487 0.022 0.000 1.024 261 N HN 0.338 nan 8.380 nan 0.000 0.501 262 M N 0.849 120.238 119.600 -0.351 0.000 2.114 262 M HA 0.348 4.835 4.480 0.012 0.000 0.332 262 M C -1.471 174.610 176.300 -0.365 0.000 1.014 262 M CA -0.616 54.541 55.300 -0.240 0.000 0.956 262 M CB 0.602 33.081 32.600 -0.203 0.000 1.551 262 M HN -0.208 nan 8.290 nan 0.000 0.427 263 F N 3.984 123.861 119.950 -0.123 0.000 2.404 263 F HA 0.314 4.849 4.527 0.012 0.000 0.358 263 F C 0.640 176.399 175.800 -0.068 0.000 1.120 263 F CA -0.508 57.440 58.000 -0.086 0.000 1.144 263 F CB 0.642 39.592 39.000 -0.082 0.000 1.133 263 F HN 0.519 nan 8.300 nan 0.000 0.495 264 E N 4.442 124.626 120.200 -0.027 0.000 2.250 264 E HA 0.704 5.061 4.350 0.012 0.000 0.269 264 E C -1.146 175.172 176.600 -0.471 0.000 1.018 264 E CA -0.594 55.654 56.400 -0.255 0.000 0.873 264 E CB 1.764 31.218 29.700 -0.410 0.000 1.134 264 E HN 0.492 nan 8.360 nan 0.000 0.403 265 F N -1.576 117.771 119.950 -1.005 0.000 2.849 265 F HA 0.720 5.254 4.527 0.012 0.000 0.341 265 F C -0.832 174.002 175.800 -1.610 0.000 1.185 265 F CA -1.263 55.846 58.000 -1.485 0.000 1.007 265 F CB 1.138 39.816 39.000 -0.535 0.000 1.454 265 F HN 0.354 nan 8.300 nan 0.000 0.518 266 W N 0.627 121.658 121.300 -0.448 0.000 2.929 266 W HA 0.201 4.869 4.660 0.013 0.000 0.345 266 W C 0.067 176.220 176.519 -0.610 0.000 1.151 266 W CA -0.274 56.623 57.345 -0.747 0.000 1.111 266 W CB 1.193 29.838 29.460 -1.358 0.000 1.449 266 W HN 0.703 nan 8.180 nan 0.000 0.572 267 D N -0.833 119.420 120.400 -0.245 0.000 2.221 267 D HA -0.219 4.428 4.640 0.012 0.000 0.204 267 D C 1.485 177.829 176.300 0.075 0.000 0.982 267 D CA 1.355 55.317 54.000 -0.063 0.000 0.857 267 D CB -0.651 40.165 40.800 0.027 0.000 0.934 267 D HN 0.493 nan 8.370 nan 0.000 0.475 268 W N 0.520 121.948 121.300 0.213 0.000 3.310 268 W HA 0.359 5.026 4.660 0.013 0.000 0.259 268 W C -0.649 175.990 176.519 0.200 0.000 1.324 268 W CA -0.637 56.796 57.345 0.146 0.000 1.636 268 W CB -0.479 29.020 29.460 0.065 0.000 1.104 268 W HN -0.235 nan 8.180 nan 0.000 0.722 269 V N 2.472 122.578 119.914 0.321 0.000 2.294 269 V HA 0.436 4.563 4.120 0.012 0.000 0.272 269 V C 0.922 177.237 176.094 0.369 0.000 1.027 269 V CA -0.645 61.900 62.300 0.409 0.000 0.823 269 V CB 0.419 32.489 31.823 0.412 0.000 1.030 269 V HN 0.144 nan 8.190 nan 0.000 0.457 270 G N 3.138 112.175 108.800 0.395 0.000 2.442 270 G HA2 0.395 4.362 3.960 0.012 0.000 0.249 270 G HA3 0.395 4.362 3.960 0.012 0.000 0.249 270 G C 1.133 176.216 174.900 0.306 0.000 1.263 270 G CA 0.227 45.554 45.100 0.378 0.000 0.846 270 G HN 0.854 nan 8.290 nan 0.000 0.555 271 G N 1.976 110.894 108.800 0.195 0.000 2.476 271 G HA2 -0.289 3.679 3.960 0.012 0.000 0.218 271 G HA3 -0.289 3.679 3.960 0.012 0.000 0.218 271 G C 1.678 176.579 174.900 0.001 0.000 1.164 271 G CA 0.944 46.099 45.100 0.091 0.000 0.768 271 G HN 0.797 nan 8.290 nan 0.000 0.560 272 R N -0.930 119.531 120.500 -0.066 0.000 2.339 272 R HA 0.125 4.472 4.340 0.012 0.000 0.199 272 R C 0.251 176.269 176.300 -0.471 0.000 1.018 272 R CA 0.632 56.528 56.100 -0.339 0.000 1.036 272 R CB -0.301 29.712 30.300 -0.479 0.000 0.899 272 R HN 0.472 nan 8.270 nan 0.000 0.473 273 Y N 0.199 120.523 120.300 0.039 0.000 2.742 273 Y HA 0.187 4.745 4.550 0.013 0.000 0.248 273 Y C 1.082 177.131 175.900 0.249 0.000 1.132 273 Y CA -0.398 57.773 58.100 0.119 0.000 1.142 273 Y CB 1.227 39.603 38.460 -0.141 0.000 1.222 273 Y HN 0.191 nan 8.280 nan 0.000 0.575 274 S N -0.729 115.078 115.700 0.179 0.000 2.524 274 S HA -0.023 4.455 4.470 0.012 0.000 0.215 274 S C 1.630 176.177 174.600 -0.090 0.000 0.986 274 S CA 0.101 58.337 58.200 0.060 0.000 0.911 274 S CB -0.473 62.650 63.200 -0.128 0.000 0.805 274 S HN 0.442 nan 8.310 nan 0.000 0.501 275 L N -1.420 119.650 121.223 -0.254 0.000 2.349 275 L HA 0.265 4.612 4.340 0.012 0.000 0.220 275 L C 1.746 178.457 176.870 -0.264 0.000 1.130 275 L CA 0.921 55.538 54.840 -0.373 0.000 0.791 275 L CB -1.552 40.150 42.059 -0.595 0.000 0.918 275 L HN 0.365 nan 8.230 nan 0.000 0.444 276 W N 0.708 122.063 121.300 0.093 0.000 2.800 276 W HA 0.210 4.878 4.660 0.013 0.000 0.249 276 W C 1.821 178.466 176.519 0.209 0.000 1.294 276 W CA 0.360 57.772 57.345 0.111 0.000 1.402 276 W CB -0.624 28.896 29.460 0.100 0.000 1.126 276 W HN 0.371 nan 8.180 nan 0.000 0.652 277 S N 0.179 116.067 115.700 0.313 0.000 2.561 277 S HA 0.661 5.138 4.470 0.012 0.000 0.282 277 S C 1.593 176.263 174.600 0.117 0.000 1.123 277 S CA -0.100 58.244 58.200 0.239 0.000 1.011 277 S CB 0.501 63.743 63.200 0.070 0.000 1.244 277 S HN 0.007 nan 8.310 nan 0.000 0.503 278 A N 0.222 123.059 122.820 0.028 0.000 2.024 278 A HA -0.007 4.321 4.320 0.012 0.000 0.220 278 A C 2.033 179.522 177.584 -0.158 0.000 1.164 278 A CA 1.213 53.246 52.037 -0.006 0.000 0.643 278 A CB -1.138 17.930 19.000 0.113 0.000 0.806 278 A HN 0.709 nan 8.150 nan 0.000 0.451 279 I N -0.039 120.345 120.570 -0.310 0.000 2.423 279 I HA -0.195 3.983 4.170 0.012 0.000 0.254 279 I C 2.267 178.276 176.117 -0.180 0.000 1.151 279 I CA 1.463 62.588 61.300 -0.291 0.000 1.421 279 I CB -1.582 36.175 38.000 -0.405 0.000 1.079 279 I HN 0.380 nan 8.210 nan 0.000 0.431 280 G N 0.248 108.965 108.800 -0.138 0.000 3.124 280 G HA2 -0.017 3.951 3.960 0.012 0.000 0.212 280 G HA3 -0.017 3.951 3.960 0.012 0.000 0.212 280 G C 1.532 176.205 174.900 -0.377 0.000 1.181 280 G CA -0.186 44.828 45.100 -0.143 0.000 0.803 280 G HN 0.256 nan 8.290 nan 0.000 0.529 281 L N 2.042 123.067 121.223 -0.330 0.000 2.042 281 L HA -0.149 4.199 4.340 0.012 0.000 0.210 281 L C 3.001 179.696 176.870 -0.292 0.000 1.076 281 L CA 2.684 57.297 54.840 -0.379 0.000 0.749 281 L CB -0.693 41.110 42.059 -0.427 0.000 0.893 281 L HN 0.304 nan 8.230 nan 0.000 0.432 282 S N -1.061 114.520 115.700 -0.199 0.000 2.419 282 S HA -0.180 4.298 4.470 0.012 0.000 0.233 282 S C 2.051 176.608 174.600 -0.072 0.000 1.016 282 S CA 1.469 59.587 58.200 -0.138 0.000 0.974 282 S CB -0.996 62.132 63.200 -0.120 0.000 0.786 282 S HN 0.543 nan 8.310 nan 0.000 0.492 283 I N 2.265 122.776 120.570 -0.098 0.000 2.163 283 I HA -0.129 4.048 4.170 0.012 0.000 0.240 283 I C 3.125 179.189 176.117 -0.088 0.000 1.081 283 I CA 1.177 62.455 61.300 -0.037 0.000 1.353 283 I CB -0.776 37.222 38.000 -0.004 0.000 1.054 283 I HN 0.416 nan 8.210 nan 0.000 0.407 284 A N 0.976 123.577 122.820 -0.365 0.000 1.908 284 A HA -0.171 4.156 4.320 0.012 0.000 0.218 284 A C 2.303 179.842 177.584 -0.076 0.000 1.181 284 A CA 1.479 53.335 52.037 -0.301 0.000 0.627 284 A CB -0.916 17.788 19.000 -0.492 0.000 0.818 284 A HN 0.392 nan 8.150 nan 0.000 0.445 285 L N -1.733 119.435 121.223 -0.092 0.000 2.131 285 L HA -0.196 4.152 4.340 0.012 0.000 0.210 285 L C 2.646 179.527 176.870 0.020 0.000 1.092 285 L CA 1.582 56.387 54.840 -0.059 0.000 0.759 285 L CB -0.541 41.455 42.059 -0.106 0.000 0.903 285 L HN 0.615 nan 8.230 nan 0.000 0.435 286 H N -0.532 118.498 119.070 -0.068 0.000 2.343 286 H HA -0.054 4.510 4.556 0.013 0.000 0.303 286 H C 1.799 177.124 175.328 -0.004 0.000 1.068 286 H CA 1.820 57.848 56.048 -0.034 0.000 1.359 286 H CB 0.637 30.391 29.762 -0.014 0.000 1.402 286 H HN 0.270 nan 8.280 nan 0.000 0.515 287 V N -2.278 117.640 119.914 0.007 0.000 3.528 287 V HA 0.467 4.594 4.120 0.012 0.000 0.294 287 V C 0.639 176.749 176.094 0.027 0.000 1.404 287 V CA 0.366 62.653 62.300 -0.021 0.000 1.065 287 V CB 0.174 32.016 31.823 0.031 0.000 0.904 287 V HN 0.596 nan 8.190 nan 0.000 0.435 288 G N -0.074 108.750 108.800 0.041 0.000 2.712 288 G HA2 -0.224 3.744 3.960 0.012 0.000 0.686 288 G HA3 -0.224 3.744 3.960 0.012 0.000 0.686 288 G C -0.401 174.590 174.900 0.152 0.000 1.321 288 G CA 0.013 45.167 45.100 0.091 0.000 0.813 288 G HN 0.276 nan 8.290 nan 0.000 0.599 289 F N 0.532 120.524 119.950 0.070 0.000 2.325 289 F HA 0.058 4.592 4.527 0.012 0.000 0.299 289 F C 2.390 178.288 175.800 0.162 0.000 1.090 289 F CA 2.015 60.101 58.000 0.143 0.000 1.392 289 F CB 0.129 39.198 39.000 0.115 0.000 1.053 289 F HN 0.522 nan 8.300 nan 0.000 0.521 290 D N -0.130 120.398 120.400 0.213 0.000 2.097 290 D HA -0.190 4.457 4.640 0.012 0.000 0.195 290 D C 1.863 178.186 176.300 0.039 0.000 0.989 290 D CA 1.481 55.556 54.000 0.125 0.000 0.827 290 D CB -0.613 40.248 40.800 0.103 0.000 0.966 290 D HN 0.372 nan 8.370 nan 0.000 0.456 291 N N -0.699 118.020 118.700 0.031 0.000 2.166 291 N HA -0.137 4.610 4.740 0.012 0.000 0.186 291 N C 1.580 177.061 175.510 -0.049 0.000 1.019 291 N CA 0.316 53.345 53.050 -0.036 0.000 0.856 291 N CB -0.107 38.362 38.487 -0.028 0.000 0.993 291 N HN 0.034 nan 8.380 nan 0.000 0.426 292 F N 2.223 122.046 119.950 -0.211 0.000 2.186 292 F HA -0.050 4.484 4.527 0.012 0.000 0.299 292 F C 1.991 177.626 175.800 -0.275 0.000 1.090 292 F CA 1.280 59.101 58.000 -0.299 0.000 1.307 292 F CB -0.057 38.630 39.000 -0.521 0.000 1.019 292 F HN 0.014 nan 8.300 nan 0.000 0.489 293 E N -0.618 119.411 120.200 -0.285 0.000 2.204 293 E HA -0.193 4.164 4.350 0.012 0.000 0.194 293 E C 2.109 178.625 176.600 -0.140 0.000 0.989 293 E CA 0.752 57.016 56.400 -0.227 0.000 0.824 293 E CB -0.132 29.548 29.700 -0.033 0.000 0.756 293 E HN 0.458 nan 8.360 nan 0.000 0.477 294 Q N 0.432 120.173 119.800 -0.099 0.000 2.119 294 Q HA -0.122 4.225 4.340 0.012 0.000 0.201 294 Q C 2.350 178.315 176.000 -0.058 0.000 0.972 294 Q CA 0.682 56.473 55.803 -0.020 0.000 0.847 294 Q CB -0.281 28.433 28.738 -0.039 0.000 0.903 294 Q HN 0.257 nan 8.270 nan 0.000 0.433 295 L N 0.552 121.679 121.223 -0.160 0.000 2.017 295 L HA -0.158 4.190 4.340 0.012 0.000 0.208 295 L C 2.131 178.949 176.870 -0.086 0.000 1.073 295 L CA 1.535 56.285 54.840 -0.151 0.000 0.745 295 L CB -0.624 41.307 42.059 -0.213 0.000 0.894 295 L HN 0.133 nan 8.230 nan 0.000 0.432 296 L N -1.188 119.916 121.223 -0.198 0.000 2.046 296 L HA -0.189 4.158 4.340 0.012 0.000 0.208 296 L C 2.483 179.299 176.870 -0.089 0.000 1.077 296 L CA 1.355 56.124 54.840 -0.118 0.000 0.747 296 L CB -0.759 41.168 42.059 -0.219 0.000 0.896 296 L HN 0.247 nan 8.230 nan 0.000 0.432 297 S N 0.141 115.806 115.700 -0.058 0.000 2.382 297 S HA -0.126 4.351 4.470 0.012 0.000 0.228 297 S C 2.041 176.556 174.600 -0.141 0.000 1.027 297 S CA 1.208 59.447 58.200 0.066 0.000 0.991 297 S CB -0.575 62.756 63.200 0.217 0.000 0.823 297 S HN 0.617 nan 8.310 nan 0.000 0.469 298 G N 1.331 109.742 108.800 -0.648 0.000 2.418 298 G HA2 -0.046 3.922 3.960 0.012 0.000 0.217 298 G HA3 -0.046 3.922 3.960 0.012 0.000 0.217 298 G C 1.552 176.183 174.900 -0.448 0.000 1.158 298 G CA 0.852 45.153 45.100 -1.332 0.000 0.771 298 G HN 0.575 nan 8.290 nan 0.000 0.545 299 A N 0.299 122.968 122.820 -0.252 0.000 1.898 299 A HA -0.075 4.253 4.320 0.012 0.000 0.216 299 A C 2.117 179.654 177.584 -0.078 0.000 1.181 299 A CA 2.040 53.935 52.037 -0.235 0.000 0.620 299 A CB -0.742 17.844 19.000 -0.689 0.000 0.819 299 A HN 0.498 nan 8.150 nan 0.000 0.442 300 H N -2.256 116.742 119.070 -0.120 0.000 2.387 300 H HA -0.188 4.376 4.556 0.012 0.000 0.299 300 H C 1.712 177.085 175.328 0.075 0.000 1.090 300 H CA 1.949 57.988 56.048 -0.015 0.000 1.332 300 H CB -0.413 29.353 29.762 0.006 0.000 1.386 300 H HN 0.691 nan 8.280 nan 0.000 0.516 301 W N 0.014 121.263 121.300 -0.085 0.000 2.381 301 W HA -0.208 4.459 4.660 0.012 0.000 0.301 301 W C 2.287 178.794 176.519 -0.020 0.000 1.205 301 W CA 1.705 59.024 57.345 -0.043 0.000 1.285 301 W CB -0.261 29.258 29.460 0.097 0.000 1.133 301 W HN 0.271 nan 8.180 nan 0.000 0.521 302 M N 0.915 120.700 119.600 0.309 0.000 2.229 302 M HA -0.160 4.328 4.480 0.012 0.000 0.264 302 M C 1.364 177.778 176.300 0.189 0.000 1.063 302 M CA 1.987 57.453 55.300 0.277 0.000 1.114 302 M CB -0.813 31.946 32.600 0.265 0.000 1.387 302 M HN -0.134 nan 8.290 nan 0.000 0.420 303 D N -0.176 120.320 120.400 0.160 0.000 2.117 303 D HA -0.187 4.460 4.640 0.012 0.000 0.197 303 D C 2.000 178.293 176.300 -0.012 0.000 0.987 303 D CA 1.434 55.598 54.000 0.274 0.000 0.829 303 D CB -0.376 40.610 40.800 0.310 0.000 0.961 303 D HN 0.556 nan 8.370 nan 0.000 0.460 304 Q N -0.509 119.130 119.800 -0.269 0.000 2.119 304 Q HA -0.163 4.185 4.340 0.012 0.000 0.201 304 Q C 2.202 177.948 176.000 -0.424 0.000 0.972 304 Q CA 0.924 56.473 55.803 -0.424 0.000 0.847 304 Q CB -0.230 28.189 28.738 -0.531 0.000 0.903 304 Q HN 0.529 nan 8.270 nan 0.000 0.433 305 H N 0.269 119.011 119.070 -0.547 0.000 2.321 305 H HA -0.180 4.384 4.556 0.012 0.000 0.300 305 H C 1.930 177.138 175.328 -0.199 0.000 1.087 305 H CA 1.570 57.339 56.048 -0.466 0.000 1.319 305 H CB -0.200 29.241 29.762 -0.536 0.000 1.379 305 H HN 0.254 nan 8.280 nan 0.000 0.501 306 F N 1.990 121.781 119.950 -0.266 0.000 2.171 306 F HA -0.111 4.424 4.527 0.013 0.000 0.300 306 F C 2.882 178.432 175.800 -0.417 0.000 1.090 306 F CA 1.721 59.546 58.000 -0.292 0.000 1.293 306 F CB -0.535 38.306 39.000 -0.266 0.000 1.013 306 F HN 0.056 nan 8.300 nan 0.000 0.486 307 R N -0.556 119.535 120.500 -0.680 0.000 2.119 307 R HA -0.056 4.291 4.340 0.012 0.000 0.222 307 R C 1.773 177.698 176.300 -0.625 0.000 1.088 307 R CA 1.645 57.209 56.100 -0.895 0.000 0.984 307 R CB -0.269 29.368 30.300 -1.104 0.000 0.884 307 R HN 0.453 nan 8.270 nan 0.000 0.447 308 T N -3.305 110.949 114.554 -0.501 0.000 3.023 308 T HA 0.169 4.526 4.350 0.012 0.000 0.253 308 T C 0.324 174.820 174.700 -0.340 0.000 1.038 308 T CA -0.275 61.594 62.100 -0.385 0.000 0.962 308 T CB 0.558 69.229 68.868 -0.330 0.000 1.018 308 T HN -0.113 nan 8.240 nan 0.000 0.521 309 T N 4.505 118.816 114.554 -0.406 0.000 2.799 309 T HA 0.475 4.833 4.350 0.012 0.000 0.286 309 T C -2.700 171.845 174.700 -0.259 0.000 0.973 309 T CA -1.155 60.737 62.100 -0.348 0.000 1.035 309 T CB 1.276 69.820 68.868 -0.540 0.000 0.932 309 T HN 0.074 nan 8.240 nan 0.000 0.469 310 P HA 0.089 nan 4.420 nan 0.000 0.264 310 P C 1.142 178.373 177.300 -0.115 0.000 1.183 310 P CA -0.058 62.962 63.100 -0.135 0.000 0.763 310 P CB 0.413 32.054 31.700 -0.098 0.000 0.807 311 L N 2.737 123.900 121.223 -0.100 0.000 2.034 311 L HA -0.287 4.060 4.340 0.012 0.000 0.217 311 L C 2.321 179.162 176.870 -0.049 0.000 1.077 311 L CA 1.862 56.662 54.840 -0.067 0.000 0.769 311 L CB -0.995 41.028 42.059 -0.061 0.000 0.890 311 L HN 0.554 nan 8.230 nan 0.000 0.435 312 E N 0.278 120.449 120.200 -0.049 0.000 2.267 312 E HA -0.221 4.136 4.350 0.012 0.000 0.197 312 E C 0.947 177.540 176.600 -0.013 0.000 0.998 312 E CA 1.188 57.566 56.400 -0.037 0.000 0.830 312 E CB -0.183 29.495 29.700 -0.036 0.000 0.751 312 E HN 0.448 nan 8.360 nan 0.000 0.491 313 K N 0.831 121.227 120.400 -0.006 0.000 2.564 313 K HA 0.175 4.502 4.320 0.012 0.000 0.205 313 K C -0.082 176.570 176.600 0.085 0.000 1.053 313 K CA -0.294 56.022 56.287 0.049 0.000 1.072 313 K CB 0.314 32.838 32.500 0.039 0.000 0.822 313 K HN -0.014 nan 8.250 nan 0.000 0.497 314 N N 1.405 120.129 118.700 0.039 0.000 2.462 314 N HA 0.167 4.915 4.740 0.012 0.000 0.242 314 N C 0.798 176.438 175.510 0.216 0.000 1.010 314 N CA 0.129 53.218 53.050 0.065 0.000 0.939 314 N CB 1.504 39.989 38.487 -0.003 0.000 1.127 314 N HN 0.075 nan 8.380 nan 0.000 0.509 315 A N 7.185 130.284 122.820 0.464 0.000 1.859 315 A HA -0.123 4.205 4.320 0.012 0.000 0.218 315 A C -0.536 177.125 177.584 0.128 0.000 1.209 315 A CA 1.558 53.740 52.037 0.243 0.000 0.639 315 A CB -1.434 17.666 19.000 0.166 0.000 0.835 315 A HN 0.647 nan 8.150 nan 0.000 0.450 316 P HA -0.087 nan 4.420 nan 0.000 0.218 316 P C 1.592 178.924 177.300 0.052 0.000 1.149 316 P CA 1.597 64.719 63.100 0.038 0.000 0.817 316 P CB -0.268 31.379 31.700 -0.088 0.000 0.785 317 V N 0.354 120.337 119.914 0.115 0.000 2.358 317 V HA -0.208 3.920 4.120 0.012 0.000 0.246 317 V C 2.841 178.935 176.094 -0.001 0.000 1.047 317 V CA 1.513 63.868 62.300 0.092 0.000 1.035 317 V CB -1.234 30.660 31.823 0.117 0.000 0.658 317 V HN -0.000 nan 8.190 nan 0.000 0.452 318 L N -0.736 120.462 121.223 -0.041 0.000 2.017 318 L HA -0.186 4.162 4.340 0.012 0.000 0.208 318 L C 2.443 179.243 176.870 -0.117 0.000 1.073 318 L CA 1.551 56.291 54.840 -0.166 0.000 0.745 318 L CB -0.607 41.260 42.059 -0.320 0.000 0.894 318 L HN 0.280 nan 8.230 nan 0.000 0.432 319 L N -0.370 120.831 121.223 -0.036 0.000 2.042 319 L HA -0.223 4.125 4.340 0.012 0.000 0.210 319 L C 2.911 179.819 176.870 0.063 0.000 1.076 319 L CA 1.247 56.114 54.840 0.046 0.000 0.749 319 L CB -0.780 41.328 42.059 0.081 0.000 0.893 319 L HN 0.263 nan 8.230 nan 0.000 0.432 320 A N -0.312 122.525 122.820 0.029 0.000 1.877 320 A HA -0.222 4.106 4.320 0.012 0.000 0.216 320 A C 2.262 179.828 177.584 -0.030 0.000 1.186 320 A CA 1.717 53.751 52.037 -0.004 0.000 0.620 320 A CB -0.383 18.598 19.000 -0.032 0.000 0.822 320 A HN 0.286 nan 8.150 nan 0.000 0.443 321 M N -0.450 119.126 119.600 -0.040 0.000 2.229 321 M HA 0.039 4.526 4.480 0.012 0.000 0.264 321 M C 2.077 178.380 176.300 0.006 0.000 1.063 321 M CA 0.965 56.239 55.300 -0.043 0.000 1.114 321 M CB -1.482 31.072 32.600 -0.077 0.000 1.387 321 M HN 0.365 nan 8.290 nan 0.000 0.420 322 L N -0.601 120.628 121.223 0.010 0.000 2.083 322 L HA -0.124 4.224 4.340 0.012 0.000 0.209 322 L C 2.553 179.518 176.870 0.159 0.000 1.083 322 L CA 1.223 56.093 54.840 0.050 0.000 0.752 322 L CB -1.156 40.975 42.059 0.120 0.000 0.899 322 L HN 0.381 nan 8.230 nan 0.000 0.433 323 G N 0.099 109.022 108.800 0.205 0.000 2.402 323 G HA2 -0.198 3.770 3.960 0.012 0.000 0.216 323 G HA3 -0.198 3.770 3.960 0.012 0.000 0.216 323 G C 1.513 176.584 174.900 0.284 0.000 1.162 323 G CA 0.283 45.557 45.100 0.291 0.000 0.777 323 G HN 0.140 nan 8.290 nan 0.000 0.539 324 I N -0.014 120.661 120.570 0.175 0.000 2.208 324 I HA -0.148 4.029 4.170 0.012 0.000 0.245 324 I C 2.386 178.687 176.117 0.307 0.000 1.097 324 I CA 0.751 62.175 61.300 0.207 0.000 1.363 324 I CB -1.069 36.964 38.000 0.055 0.000 1.051 324 I HN 0.469 nan 8.210 nan 0.000 0.413 325 W N 1.364 122.668 121.300 0.008 0.000 2.333 325 W HA -0.319 4.349 4.660 0.013 0.000 0.316 325 W C 2.584 179.156 176.519 0.089 0.000 1.215 325 W CA 1.487 58.803 57.345 -0.048 0.000 1.278 325 W CB -0.497 28.822 29.460 -0.234 0.000 1.154 325 W HN 0.086 nan 8.180 nan 0.000 0.486 326 Y N 0.446 120.950 120.300 0.341 0.000 2.293 326 Y HA -0.166 4.391 4.550 0.013 0.000 0.291 326 Y C 2.463 178.481 175.900 0.197 0.000 1.137 326 Y CA 1.492 59.725 58.100 0.221 0.000 1.202 326 Y CB -1.115 37.450 38.460 0.173 0.000 0.990 326 Y HN -0.064 nan 8.280 nan 0.000 0.537 327 I N -0.195 120.597 120.570 0.370 0.000 2.206 327 I HA -0.259 3.918 4.170 0.012 0.000 0.239 327 I C 1.395 177.660 176.117 0.247 0.000 1.078 327 I CA 1.587 63.078 61.300 0.319 0.000 1.367 327 I CB -0.335 37.926 38.000 0.434 0.000 1.078 327 I HN 0.140 nan 8.210 nan 0.000 0.413 328 N N -0.838 118.033 118.700 0.285 0.000 2.446 328 N HA -0.024 4.723 4.740 0.012 0.000 0.179 328 N C 1.470 177.026 175.510 0.078 0.000 1.054 328 N CA 0.537 53.749 53.050 0.269 0.000 0.905 328 N CB 0.186 38.949 38.487 0.461 0.000 0.973 328 N HN 0.314 nan 8.380 nan 0.000 0.448 329 C N -1.199 118.004 119.300 -0.162 0.000 2.406 329 C HA 0.265 4.733 4.460 0.012 0.000 0.343 329 C C 1.717 176.157 174.990 -0.917 0.000 1.397 329 C CA -0.192 58.382 59.018 -0.739 0.000 2.069 329 C CB -0.787 26.205 27.740 -1.248 0.000 2.374 329 C HN 0.351 nan 8.230 nan 0.000 0.545 330 F N 1.163 120.818 119.950 -0.492 0.000 2.743 330 F HA 0.259 4.793 4.527 0.012 0.000 0.297 330 F C 2.022 177.808 175.800 -0.023 0.000 1.131 330 F CA 1.181 59.076 58.000 -0.176 0.000 1.426 330 F CB -0.361 38.626 39.000 -0.021 0.000 1.116 330 F HN 0.390 nan 8.300 nan 0.000 0.583 331 G N 0.261 109.144 108.800 0.138 0.000 2.176 331 G HA2 -0.309 3.659 3.960 0.012 0.000 0.252 331 G HA3 -0.309 3.659 3.960 0.012 0.000 0.252 331 G C -0.020 174.966 174.900 0.143 0.000 1.024 331 G CA -0.072 45.103 45.100 0.125 0.000 0.755 331 G HN 0.304 nan 8.290 nan 0.000 0.507 332 C N 0.531 119.943 119.300 0.188 0.000 2.629 332 C HA 0.316 4.784 4.460 0.012 0.000 0.410 332 C C 1.849 176.920 174.990 0.136 0.000 1.339 332 C CA -0.080 59.029 59.018 0.151 0.000 1.810 332 C CB 0.405 28.234 27.740 0.149 0.000 2.549 332 C HN 0.632 nan 8.230 nan 0.000 0.589 333 E N 0.629 120.888 120.200 0.099 0.000 2.216 333 E HA -0.074 4.283 4.350 0.012 0.000 0.192 333 E C 1.186 177.851 176.600 0.108 0.000 0.988 333 E CA 0.972 57.419 56.400 0.079 0.000 0.834 333 E CB 0.272 29.995 29.700 0.038 0.000 0.772 333 E HN 0.902 nan 8.360 nan 0.000 0.479 334 T N -1.889 112.753 114.554 0.147 0.000 2.926 334 T HA 0.464 4.821 4.350 0.012 0.000 0.289 334 T C -0.739 174.086 174.700 0.208 0.000 1.054 334 T CA -0.991 61.245 62.100 0.227 0.000 1.015 334 T CB 2.223 71.319 68.868 0.380 0.000 1.167 334 T HN -0.150 nan 8.240 nan 0.000 0.526 335 Q N 0.475 120.387 119.800 0.187 0.000 2.269 335 Q HA 0.664 5.011 4.340 0.012 0.000 0.263 335 Q C -1.249 174.632 176.000 -0.199 0.000 0.983 335 Q CA -0.476 55.346 55.803 0.032 0.000 0.777 335 Q CB 1.574 30.343 28.738 0.052 0.000 1.273 335 Q HN 1.138 nan 8.270 nan 0.000 0.440 336 A N 3.029 125.612 122.820 -0.395 0.000 2.310 336 A HA 0.764 5.092 4.320 0.012 0.000 0.299 336 A C -0.908 176.414 177.584 -0.436 0.000 1.147 336 A CA -0.534 51.005 52.037 -0.831 0.000 0.818 336 A CB 1.130 19.508 19.000 -1.037 0.000 1.096 336 A HN 0.563 nan 8.150 nan 0.000 0.495 337 V N 3.645 123.323 119.914 -0.392 0.000 2.376 337 V HA 0.329 4.457 4.120 0.012 0.000 0.287 337 V C -0.594 175.453 176.094 -0.079 0.000 1.015 337 V CA -0.044 62.177 62.300 -0.132 0.000 0.834 337 V CB 0.877 32.666 31.823 -0.057 0.000 1.001 337 V HN 0.710 nan 8.190 nan 0.000 0.428 338 L N 7.749 128.934 121.223 -0.064 0.000 2.387 338 L HA 0.444 4.792 4.340 0.012 0.000 0.259 338 L C -2.464 174.531 176.870 0.208 0.000 1.050 338 L CA -1.460 53.364 54.840 -0.025 0.000 0.922 338 L CB 1.893 43.751 42.059 -0.335 0.000 1.280 338 L HN 0.395 nan 8.230 nan 0.000 0.449 339 P HA 0.072 nan 4.420 nan 0.000 0.287 339 P C -0.954 176.546 177.300 0.332 0.000 1.281 339 P CA -0.290 63.007 63.100 0.329 0.000 0.781 339 P CB 0.806 32.643 31.700 0.228 0.000 0.903 340 Y N 2.264 122.689 120.300 0.208 0.000 2.735 340 Y HA 0.304 4.861 4.550 0.013 0.000 0.354 340 Y C 0.305 176.282 175.900 0.128 0.000 1.288 340 Y CA 0.197 58.405 58.100 0.180 0.000 1.836 340 Y CB -0.284 38.316 38.460 0.233 0.000 1.920 340 Y HN 0.395 nan 8.280 nan 0.000 0.438 341 D N -0.554 119.959 120.400 0.189 0.000 2.688 341 D HA 0.091 4.739 4.640 0.012 0.000 0.210 341 D C 0.563 176.944 176.300 0.135 0.000 1.333 341 D CA -0.285 53.822 54.000 0.179 0.000 0.920 341 D CB 1.135 42.075 40.800 0.234 0.000 1.554 341 D HN 0.011 nan 8.370 nan 0.000 0.579 342 Q N 2.144 121.970 119.800 0.043 0.000 2.170 342 Q HA -0.102 4.245 4.340 0.012 0.000 0.203 342 Q C 0.809 176.867 176.000 0.096 0.000 0.976 342 Q CA 1.701 57.495 55.803 -0.016 0.000 0.858 342 Q CB -0.144 28.486 28.738 -0.181 0.000 0.907 342 Q HN 0.768 nan 8.270 nan 0.000 0.433 343 Y N -0.825 119.583 120.300 0.181 0.000 2.352 343 Y HA -0.078 4.480 4.550 0.012 0.000 0.292 343 Y C 1.099 177.126 175.900 0.212 0.000 1.136 343 Y CA 0.328 58.556 58.100 0.213 0.000 1.227 343 Y CB 0.262 38.821 38.460 0.165 0.000 0.991 343 Y HN 0.034 nan 8.280 nan 0.000 0.545 344 L N 0.746 122.159 121.223 0.316 0.000 2.715 344 L HA -0.007 4.340 4.340 0.012 0.000 0.238 344 L C 1.520 178.527 176.870 0.228 0.000 1.212 344 L CA 0.022 54.992 54.840 0.217 0.000 1.017 344 L CB -0.673 41.457 42.059 0.119 0.000 1.269 344 L HN 0.465 nan 8.230 nan 0.000 0.452 345 H N -1.764 117.396 119.070 0.149 0.000 2.518 345 H HA -0.046 4.518 4.556 0.012 0.000 0.292 345 H C 1.608 177.008 175.328 0.119 0.000 1.068 345 H CA 0.687 56.805 56.048 0.116 0.000 1.275 345 H CB 0.047 29.851 29.762 0.070 0.000 1.375 345 H HN 0.064 nan 8.280 nan 0.000 0.563 346 R N -0.555 119.792 120.500 -0.255 0.000 2.509 346 R HA 0.108 4.456 4.340 0.012 0.000 0.300 346 R C 0.734 177.039 176.300 0.008 0.000 0.985 346 R CA -0.226 55.772 56.100 -0.171 0.000 1.092 346 R CB -0.748 29.347 30.300 -0.342 0.000 1.237 346 R HN 0.348 nan 8.270 nan 0.000 0.546 347 F N 1.888 121.821 119.950 -0.030 0.000 2.113 347 F HA -0.120 4.415 4.527 0.012 0.000 0.297 347 F C 2.123 178.010 175.800 0.145 0.000 1.103 347 F CA 1.671 59.711 58.000 0.066 0.000 1.248 347 F CB -0.092 38.989 39.000 0.137 0.000 0.999 347 F HN 0.091 nan 8.300 nan 0.000 0.475 348 A N 0.365 123.301 122.820 0.194 0.000 1.883 348 A HA -0.111 4.216 4.320 0.012 0.000 0.217 348 A C 2.400 179.977 177.584 -0.011 0.000 1.186 348 A CA 1.963 54.040 52.037 0.067 0.000 0.624 348 A CB -1.614 17.436 19.000 0.083 0.000 0.822 348 A HN 0.497 nan 8.150 nan 0.000 0.444 349 A N -1.693 121.125 122.820 -0.005 0.000 1.933 349 A HA -0.113 4.215 4.320 0.012 0.000 0.218 349 A C 2.122 179.630 177.584 -0.126 0.000 1.175 349 A CA 1.677 53.687 52.037 -0.046 0.000 0.628 349 A CB -0.775 18.204 19.000 -0.034 0.000 0.814 349 A HN 0.754 nan 8.150 nan 0.000 0.444 350 Y N -0.817 119.302 120.300 -0.302 0.000 2.145 350 Y HA -0.181 4.376 4.550 0.012 0.000 0.286 350 Y C 1.795 177.347 175.900 -0.580 0.000 1.145 350 Y CA 1.921 59.730 58.100 -0.485 0.000 1.148 350 Y CB -0.387 37.679 38.460 -0.657 0.000 0.981 350 Y HN 0.285 nan 8.280 nan 0.000 0.507 351 F N 0.104 119.834 119.950 -0.366 0.000 2.661 351 F HA -0.071 4.463 4.527 0.012 0.000 0.298 351 F C 2.544 178.154 175.800 -0.317 0.000 1.137 351 F CA 0.945 58.693 58.000 -0.419 0.000 1.454 351 F CB -0.228 38.491 39.000 -0.468 0.000 1.103 351 F HN 0.147 nan 8.300 nan 0.000 0.577 352 Q N 0.667 120.399 119.800 -0.113 0.000 2.124 352 Q HA -0.276 4.072 4.340 0.012 0.000 0.202 352 Q C 2.238 178.157 176.000 -0.134 0.000 0.977 352 Q CA 1.803 57.561 55.803 -0.075 0.000 0.850 352 Q CB -0.092 28.617 28.738 -0.048 0.000 0.901 352 Q HN 0.543 nan 8.270 nan 0.000 0.429 353 Q N -0.875 118.773 119.800 -0.254 0.000 2.033 353 Q HA -0.085 4.263 4.340 0.012 0.000 0.196 353 Q C 2.004 177.807 176.000 -0.329 0.000 0.970 353 Q CA 1.414 57.043 55.803 -0.290 0.000 0.828 353 Q CB -0.402 28.111 28.738 -0.375 0.000 0.895 353 Q HN 0.462 nan 8.270 nan 0.000 0.440 354 G N 0.979 109.472 108.800 -0.513 0.000 2.440 354 G HA2 -0.317 3.651 3.960 0.012 0.000 0.218 354 G HA3 -0.317 3.651 3.960 0.012 0.000 0.218 354 G C 1.245 176.052 174.900 -0.154 0.000 1.154 354 G CA 1.138 45.962 45.100 -0.460 0.000 0.767 354 G HN 0.448 nan 8.290 nan 0.000 0.552 355 D N 0.202 120.581 120.400 -0.035 0.000 2.106 355 D HA 0.001 4.649 4.640 0.012 0.000 0.203 355 D C 2.754 179.069 176.300 0.025 0.000 0.977 355 D CA 0.661 54.685 54.000 0.040 0.000 0.844 355 D CB -0.183 40.648 40.800 0.050 0.000 1.002 355 D HN 0.277 nan 8.370 nan 0.000 0.461 356 M N 0.482 120.078 119.600 -0.006 0.000 2.159 356 M HA -0.126 4.362 4.480 0.012 0.000 0.263 356 M C 2.200 178.490 176.300 -0.016 0.000 1.063 356 M CA 1.232 56.530 55.300 -0.003 0.000 1.110 356 M CB -0.217 32.373 32.600 -0.016 0.000 1.374 356 M HN 0.054 nan 8.290 nan 0.000 0.411 357 E N -0.254 119.916 120.200 -0.050 0.000 2.208 357 E HA -0.110 4.248 4.350 0.012 0.000 0.193 357 E C 1.776 178.363 176.600 -0.022 0.000 0.988 357 E CA 0.978 57.350 56.400 -0.047 0.000 0.828 357 E CB 0.274 29.921 29.700 -0.088 0.000 0.763 357 E HN 0.383 nan 8.360 nan 0.000 0.478 358 S N 0.509 116.201 115.700 -0.014 0.000 2.348 358 S HA -0.009 4.469 4.470 0.012 0.000 0.219 358 S C 1.315 175.921 174.600 0.010 0.000 1.033 358 S CA 0.969 59.167 58.200 -0.003 0.000 0.974 358 S CB -0.106 63.111 63.200 0.028 0.000 0.868 358 S HN 0.348 nan 8.310 nan 0.000 0.459 359 N N 0.529 119.268 118.700 0.065 0.000 2.230 359 N HA 0.169 4.916 4.740 0.012 0.000 0.202 359 N C 0.399 175.935 175.510 0.044 0.000 1.119 359 N CA -0.239 52.884 53.050 0.121 0.000 0.851 359 N CB 0.597 39.274 38.487 0.316 0.000 0.990 359 N HN 0.243 nan 8.380 nan 0.000 0.497 360 G N 1.339 110.154 108.800 0.025 0.000 3.101 360 G HA2 0.122 4.089 3.960 0.012 0.000 0.272 360 G HA3 0.122 4.089 3.960 0.012 0.000 0.272 360 G C -0.072 174.851 174.900 0.039 0.000 0.801 360 G CA -0.047 45.055 45.100 0.004 0.000 1.978 360 G HN -0.006 nan 8.290 nan 0.000 0.591 361 K N 0.607 121.026 120.400 0.032 0.000 2.444 361 K HA 0.339 4.667 4.320 0.012 0.000 0.252 361 K C -0.576 176.082 176.600 0.098 0.000 0.993 361 K CA -1.011 55.329 56.287 0.089 0.000 0.847 361 K CB 1.983 34.517 32.500 0.057 0.000 1.340 361 K HN 0.442 nan 8.250 nan 0.000 0.446 362 Y N -1.324 118.941 120.300 -0.059 0.000 2.728 362 Y HA 0.449 5.007 4.550 0.013 0.000 0.256 362 Y C -0.385 175.467 175.900 -0.079 0.000 1.112 362 Y CA -0.593 57.443 58.100 -0.106 0.000 1.240 362 Y CB 0.838 39.239 38.460 -0.098 0.000 1.337 362 Y HN 0.168 nan 8.280 nan 0.000 0.559 363 I N 2.938 123.253 120.570 -0.426 0.000 2.436 363 I HA 0.273 4.451 4.170 0.012 0.000 0.289 363 I C 0.434 176.467 176.117 -0.140 0.000 1.010 363 I CA -0.686 60.390 61.300 -0.373 0.000 1.098 363 I CB 1.846 39.576 38.000 -0.449 0.000 1.266 363 I HN 0.332 nan 8.210 nan 0.000 0.434 364 T N 2.351 116.856 114.554 -0.082 0.000 2.788 364 T HA 0.285 4.642 4.350 0.012 0.000 0.280 364 T C 1.059 175.763 174.700 0.008 0.000 0.984 364 T CA -0.496 61.602 62.100 -0.003 0.000 0.972 364 T CB 1.252 70.134 68.868 0.023 0.000 1.039 364 T HN 0.543 nan 8.240 nan 0.000 0.530 365 K N 0.315 120.739 120.400 0.040 0.000 2.360 365 K HA -0.065 4.262 4.320 0.012 0.000 0.201 365 K C 2.297 178.918 176.600 0.035 0.000 1.046 365 K CA 1.294 57.612 56.287 0.051 0.000 0.945 365 K CB -0.188 32.352 32.500 0.067 0.000 0.750 365 K HN 0.751 nan 8.250 nan 0.000 0.464 366 S N -1.187 114.526 115.700 0.022 0.000 2.575 366 S HA 0.133 4.611 4.470 0.012 0.000 0.215 366 S C 1.342 175.941 174.600 -0.002 0.000 0.966 366 S CA 0.361 58.570 58.200 0.014 0.000 0.911 366 S CB 0.571 63.780 63.200 0.015 0.000 0.780 366 S HN 0.399 nan 8.310 nan 0.000 0.514 367 G N 0.616 109.406 108.800 -0.018 0.000 2.176 367 G HA2 -0.081 3.886 3.960 0.012 0.000 0.232 367 G HA3 -0.081 3.886 3.960 0.012 0.000 0.232 367 G C 0.250 175.115 174.900 -0.059 0.000 0.986 367 G CA -0.155 44.919 45.100 -0.043 0.000 0.643 367 G HN 1.247 nan 8.290 nan 0.000 0.522 368 A N 0.261 123.056 122.820 -0.043 0.000 2.371 368 A HA 0.711 5.038 4.320 0.012 0.000 0.257 368 A C 0.732 178.271 177.584 -0.075 0.000 1.089 368 A CA 0.293 52.305 52.037 -0.041 0.000 0.794 368 A CB 0.371 19.363 19.000 -0.014 0.000 1.029 368 A HN 0.667 nan 8.150 nan 0.000 0.488 369 R N 1.695 122.157 120.500 -0.063 0.000 2.389 369 R HA 0.373 4.720 4.340 0.012 0.000 0.295 369 R C 0.092 176.348 176.300 -0.073 0.000 1.075 369 R CA -0.305 55.754 56.100 -0.067 0.000 1.005 369 R CB 0.384 30.695 30.300 0.019 0.000 0.987 369 R HN 0.751 nan 8.270 nan 0.000 0.452 370 V N 1.546 121.379 119.914 -0.134 0.000 2.843 370 V HA 0.090 4.217 4.120 0.012 0.000 0.305 370 V C 0.148 176.089 176.094 -0.255 0.000 1.065 370 V CA -0.162 61.955 62.300 -0.306 0.000 1.116 370 V CB 1.204 32.664 31.823 -0.604 0.000 0.968 370 V HN 0.962 nan 8.190 nan 0.000 0.487 371 D N 0.888 121.137 120.400 -0.251 0.000 2.696 371 D HA 0.247 4.894 4.640 0.012 0.000 0.269 371 D C -0.039 176.244 176.300 -0.028 0.000 1.319 371 D CA 0.064 54.014 54.000 -0.083 0.000 0.826 371 D CB -0.527 40.284 40.800 0.018 0.000 1.086 371 D HN 1.043 nan 8.370 nan 0.000 0.481 372 H N -3.566 115.476 119.070 -0.046 0.000 2.990 372 H HA 0.537 5.100 4.556 0.013 0.000 0.336 372 H C -0.653 174.591 175.328 -0.140 0.000 1.306 372 H CA -1.033 54.981 56.048 -0.056 0.000 1.118 372 H CB 0.445 30.167 29.762 -0.067 0.000 1.856 372 H HN -0.298 nan 8.280 nan 0.000 0.538 373 Q N 0.672 120.489 119.800 0.028 0.000 2.394 373 Q HA 0.311 4.658 4.340 0.012 0.000 0.248 373 Q C 0.247 175.960 176.000 -0.478 0.000 0.992 373 Q CA 0.618 56.334 55.803 -0.146 0.000 0.888 373 Q CB 1.593 30.306 28.738 -0.042 0.000 1.257 373 Q HN 0.985 nan 8.270 nan 0.000 0.462 374 T N -2.698 111.436 114.554 -0.700 0.000 2.664 374 T HA 0.559 4.917 4.350 0.012 0.000 0.232 374 T C 0.555 174.596 174.700 -1.098 0.000 0.958 374 T CA -0.288 60.938 62.100 -1.456 0.000 1.095 374 T CB -0.335 68.045 68.868 -0.814 0.000 1.938 374 T HN 0.596 nan 8.240 nan 0.000 0.536 375 G N 3.105 111.522 108.800 -0.638 0.000 2.349 375 G HA2 0.428 4.395 3.960 0.012 0.000 0.232 375 G HA3 0.428 4.395 3.960 0.012 0.000 0.232 375 G C -2.179 172.717 174.900 -0.006 0.000 1.240 375 G CA -0.568 44.490 45.100 -0.070 0.000 0.870 375 G HN 0.709 nan 8.290 nan 0.000 0.528 376 P HA 0.409 nan 4.420 nan 0.000 0.284 376 P C -0.286 177.067 177.300 0.090 0.000 1.287 376 P CA -0.830 62.334 63.100 0.107 0.000 0.824 376 P CB 1.561 33.363 31.700 0.169 0.000 1.180 377 I N 0.541 121.169 120.570 0.097 0.000 2.352 377 I HA 0.142 4.319 4.170 0.012 0.000 0.290 377 I C 0.215 176.454 176.117 0.203 0.000 1.036 377 I CA -0.583 60.778 61.300 0.102 0.000 1.336 377 I CB 0.949 38.982 38.000 0.056 0.000 1.407 377 I HN -0.037 nan 8.210 nan 0.000 0.497 378 V N 7.576 127.584 119.914 0.157 0.000 2.439 378 V HA 0.482 4.610 4.120 0.012 0.000 0.282 378 V C -0.355 175.871 176.094 0.219 0.000 1.039 378 V CA -0.266 62.115 62.300 0.136 0.000 0.913 378 V CB 1.178 33.017 31.823 0.027 0.000 0.983 378 V HN 0.807 nan 8.190 nan 0.000 0.460 379 W N 2.906 124.163 121.300 -0.072 0.000 2.959 379 W HA 0.849 5.518 4.660 0.014 0.000 0.358 379 W C -0.272 176.187 176.519 -0.100 0.000 1.228 379 W CA -0.658 56.628 57.345 -0.098 0.000 1.183 379 W CB 1.240 30.616 29.460 -0.140 0.000 1.467 379 W HN 1.038 nan 8.180 nan 0.000 0.578 380 G N 0.662 109.435 108.800 -0.044 0.000 2.350 380 G HA2 0.369 4.337 3.960 0.012 0.000 0.304 380 G HA3 0.369 4.337 3.960 0.012 0.000 0.304 380 G C -2.000 172.923 174.900 0.038 0.000 1.421 380 G CA -0.880 44.080 45.100 -0.233 0.000 0.934 380 G HN 0.546 nan 8.290 nan 0.000 0.632 381 E N -0.169 120.135 120.200 0.173 0.000 2.390 381 E HA 0.535 4.892 4.350 0.012 0.000 0.277 381 E C -2.644 174.086 176.600 0.216 0.000 0.939 381 E CA -1.397 55.155 56.400 0.252 0.000 0.769 381 E CB 2.742 32.674 29.700 0.387 0.000 1.251 381 E HN 0.344 nan 8.360 nan 0.000 0.450 382 P HA 0.130 nan 4.420 nan 0.000 0.270 382 P C -0.071 177.148 177.300 -0.135 0.000 1.223 382 P CA -0.147 62.975 63.100 0.037 0.000 0.785 382 P CB 0.441 32.175 31.700 0.055 0.000 0.923 383 G N -0.437 108.091 108.800 -0.452 0.000 2.367 383 G HA2 0.423 4.391 3.960 0.012 0.000 0.314 383 G HA3 0.423 4.391 3.960 0.012 0.000 0.314 383 G C 0.797 175.261 174.900 -0.726 0.000 1.130 383 G CA -0.380 44.064 45.100 -1.092 0.000 0.864 383 G HN 0.501 nan 8.290 nan 0.000 0.486 384 T N -0.916 113.399 114.554 -0.397 0.000 3.065 384 T HA -0.004 4.354 4.350 0.012 0.000 0.252 384 T C 1.732 176.286 174.700 -0.244 0.000 1.099 384 T CA 0.210 62.131 62.100 -0.297 0.000 1.063 384 T CB -0.079 68.791 68.868 0.003 0.000 0.948 384 T HN 0.472 nan 8.240 nan 0.000 0.506 385 N N 2.280 120.853 118.700 -0.211 0.000 2.073 385 N HA -0.184 4.564 4.740 0.012 0.000 0.199 385 N C 2.195 177.550 175.510 -0.258 0.000 1.023 385 N CA 1.983 54.936 53.050 -0.162 0.000 0.880 385 N CB -0.828 37.590 38.487 -0.115 0.000 1.052 385 N HN 0.616 nan 8.380 nan 0.000 0.449 386 G N 1.141 109.653 108.800 -0.480 0.000 2.475 386 G HA2 -0.288 3.680 3.960 0.012 0.000 0.220 386 G HA3 -0.288 3.680 3.960 0.012 0.000 0.220 386 G C 1.418 175.521 174.900 -1.328 0.000 1.125 386 G CA 0.735 45.199 45.100 -1.060 0.000 0.755 386 G HN 0.474 nan 8.290 nan 0.000 0.565 387 Q N -0.683 118.282 119.800 -1.391 0.000 2.234 387 Q HA -0.116 4.231 4.340 0.012 0.000 0.206 387 Q C 1.619 177.301 176.000 -0.531 0.000 0.980 387 Q CA 1.224 56.399 55.803 -1.047 0.000 0.869 387 Q CB -0.057 28.287 28.738 -0.656 0.000 0.912 387 Q HN 0.699 nan 8.270 nan 0.000 0.436 388 H N -1.724 117.138 119.070 -0.347 0.000 2.529 388 H HA 0.342 4.905 4.556 0.012 0.000 0.277 388 H C 0.391 175.646 175.328 -0.123 0.000 1.004 388 H CA 0.364 56.309 56.048 -0.172 0.000 1.167 388 H CB 0.623 30.302 29.762 -0.139 0.000 1.445 388 H HN 0.255 nan 8.280 nan 0.000 0.554 389 A N 0.013 122.775 122.820 -0.097 0.000 2.446 389 A HA 0.203 4.530 4.320 0.012 0.000 0.199 389 A C 0.925 178.553 177.584 0.074 0.000 1.677 389 A CA -0.028 52.005 52.037 -0.006 0.000 1.600 389 A CB -0.761 18.252 19.000 0.021 0.000 1.583 389 A HN 0.192 nan 8.150 nan 0.000 0.551 390 F N -0.943 119.168 119.950 0.268 0.000 2.546 390 F HA 0.064 4.598 4.527 0.012 0.000 0.298 390 F C 1.628 177.686 175.800 0.430 0.000 1.120 390 F CA 0.638 58.830 58.000 0.319 0.000 1.456 390 F CB -0.822 38.395 39.000 0.362 0.000 1.088 390 F HN 0.282 nan 8.300 nan 0.000 0.572 391 Y N 1.431 121.714 120.300 -0.029 0.000 2.403 391 Y HA -0.196 4.361 4.550 0.012 0.000 0.291 391 Y C 2.605 178.685 175.900 0.300 0.000 1.143 391 Y CA 1.149 59.353 58.100 0.174 0.000 1.257 391 Y CB -1.114 37.413 38.460 0.113 0.000 0.984 391 Y HN 0.278 nan 8.280 nan 0.000 0.550 392 Q N 0.632 120.657 119.800 0.375 0.000 2.077 392 Q HA -0.212 4.136 4.340 0.012 0.000 0.206 392 Q C 2.214 178.384 176.000 0.283 0.000 0.989 392 Q CA 1.941 57.924 55.803 0.299 0.000 0.853 392 Q CB -0.773 28.083 28.738 0.197 0.000 0.907 392 Q HN 0.613 nan 8.270 nan 0.000 0.418 393 L N -0.680 120.704 121.223 0.269 0.000 2.109 393 L HA -0.014 4.334 4.340 0.012 0.000 0.207 393 L C 2.117 179.110 176.870 0.205 0.000 1.086 393 L CA 0.888 55.853 54.840 0.208 0.000 0.760 393 L CB -0.126 42.045 42.059 0.187 0.000 0.910 393 L HN 0.332 nan 8.230 nan 0.000 0.437 394 I N -1.050 119.665 120.570 0.241 0.000 2.286 394 I HA -0.293 3.884 4.170 0.012 0.000 0.248 394 I C 2.327 178.479 176.117 0.059 0.000 1.115 394 I CA 0.929 62.301 61.300 0.120 0.000 1.392 394 I CB -0.564 37.440 38.000 0.007 0.000 1.065 394 I HN 0.364 nan 8.210 nan 0.000 0.418 395 H N 0.561 119.743 119.070 0.187 0.000 2.384 395 H HA 0.061 4.624 4.556 0.012 0.000 0.300 395 H C 1.159 176.596 175.328 0.182 0.000 1.057 395 H CA 1.118 57.315 56.048 0.249 0.000 1.370 395 H CB 0.341 30.350 29.762 0.412 0.000 1.417 395 H HN 0.448 nan 8.280 nan 0.000 0.527 396 Q N 0.054 119.987 119.800 0.222 0.000 2.110 396 Q HA 0.235 4.583 4.340 0.012 0.000 0.232 396 Q C 0.661 176.685 176.000 0.040 0.000 0.810 396 Q CA -0.348 55.479 55.803 0.040 0.000 1.083 396 Q CB 1.935 30.610 28.738 -0.105 0.000 1.193 396 Q HN 0.199 nan 8.270 nan 0.000 0.471 397 G N 0.469 109.314 108.800 0.076 0.000 2.509 397 G HA2 0.197 4.165 3.960 0.012 0.000 0.269 397 G HA3 0.197 4.165 3.960 0.012 0.000 0.269 397 G C 0.653 175.577 174.900 0.040 0.000 1.416 397 G CA 0.060 45.196 45.100 0.058 0.000 1.052 397 G HN 0.180 nan 8.290 nan 0.000 0.542 398 T N -2.687 111.888 114.554 0.035 0.000 3.182 398 T HA 0.415 4.772 4.350 0.012 0.000 0.277 398 T C 0.214 174.935 174.700 0.035 0.000 1.013 398 T CA -0.267 61.850 62.100 0.029 0.000 0.900 398 T CB 0.194 69.074 68.868 0.020 0.000 1.098 398 T HN 0.175 nan 8.240 nan 0.000 0.543 399 K N 1.500 121.925 120.400 0.041 0.000 2.259 399 K HA 0.599 4.927 4.320 0.012 0.000 0.252 399 K C -0.760 175.866 176.600 0.043 0.000 0.936 399 K CA -0.681 55.632 56.287 0.044 0.000 0.810 399 K CB 2.048 34.575 32.500 0.045 0.000 1.143 399 K HN 0.242 nan 8.250 nan 0.000 0.427 400 M N 4.468 124.089 119.600 0.035 0.000 2.144 400 M HA 0.420 4.908 4.480 0.012 0.000 0.356 400 M C -1.223 175.070 176.300 -0.011 0.000 1.217 400 M CA -0.190 55.104 55.300 -0.010 0.000 1.087 400 M CB 0.327 32.912 32.600 -0.025 0.000 1.609 400 M HN 0.560 nan 8.290 nan 0.000 0.467 401 I N 7.742 128.291 120.570 -0.036 0.000 2.521 401 I HA 0.359 4.537 4.170 0.012 0.000 0.277 401 I C -2.294 173.760 176.117 -0.105 0.000 1.054 401 I CA -1.953 59.349 61.300 0.004 0.000 1.117 401 I CB 1.543 39.623 38.000 0.135 0.000 1.217 401 I HN 0.485 nan 8.210 nan 0.000 0.469 402 P HA 0.076 nan 4.420 nan 0.000 0.265 402 P C -0.920 176.318 177.300 -0.104 0.000 1.193 402 P CA -0.070 62.871 63.100 -0.265 0.000 0.765 402 P CB 0.473 32.001 31.700 -0.288 0.000 0.823 403 C N 2.732 122.010 119.300 -0.036 0.000 2.441 403 C HA 0.383 4.851 4.460 0.012 0.000 0.318 403 C C -0.407 174.683 174.990 0.166 0.000 1.222 403 C CA -0.353 58.673 59.018 0.013 0.000 1.474 403 C CB 1.358 29.151 27.740 0.089 0.000 2.125 403 C HN 0.492 nan 8.230 nan 0.000 0.479 404 D N 1.821 122.295 120.400 0.125 0.000 2.329 404 D HA 0.484 5.131 4.640 0.012 0.000 0.232 404 D C -0.773 175.690 176.300 0.272 0.000 1.088 404 D CA 0.031 54.189 54.000 0.263 0.000 0.835 404 D CB 0.629 41.600 40.800 0.285 0.000 1.078 404 D HN 0.260 nan 8.370 nan 0.000 0.495 405 F N 2.337 122.386 119.950 0.165 0.000 2.415 405 F HA 0.425 4.959 4.527 0.013 0.000 0.348 405 F C -0.066 176.036 175.800 0.505 0.000 1.119 405 F CA -0.665 57.471 58.000 0.227 0.000 1.069 405 F CB 0.805 39.657 39.000 -0.247 0.000 1.124 405 F HN 0.063 nan 8.300 nan 0.000 0.472 406 L N 5.230 126.872 121.223 0.698 0.000 2.362 406 L HA 0.718 5.066 4.340 0.012 0.000 0.271 406 L C -0.779 176.243 176.870 0.254 0.000 1.002 406 L CA -0.478 54.685 54.840 0.539 0.000 0.818 406 L CB 2.288 44.646 42.059 0.497 0.000 1.298 406 L HN 0.565 nan 8.230 nan 0.000 0.420 407 I N 2.759 123.133 120.570 -0.326 0.000 2.771 407 I HA 0.437 4.614 4.170 0.012 0.000 0.291 407 I C -2.853 172.563 176.117 -1.167 0.000 1.527 407 I CA -1.447 59.468 61.300 -0.642 0.000 1.024 407 I CB 3.418 40.817 38.000 -1.001 0.000 1.388 407 I HN 0.402 nan 8.210 nan 0.000 0.447 408 P HA 0.199 nan 4.420 nan 0.000 0.294 408 P C 0.365 177.566 177.300 -0.166 0.000 1.294 408 P CA -0.277 62.512 63.100 -0.517 0.000 0.827 408 P CB 2.317 34.034 31.700 0.028 0.000 0.992 409 V N 2.715 122.546 119.914 -0.138 0.000 2.343 409 V HA -0.181 3.946 4.120 0.012 0.000 0.247 409 V C 1.290 177.463 176.094 0.132 0.000 1.051 409 V CA 1.810 64.102 62.300 -0.013 0.000 1.036 409 V CB -0.901 30.901 31.823 -0.034 0.000 0.654 409 V HN 0.595 nan 8.190 nan 0.000 0.451 410 Q N -0.112 119.710 119.800 0.036 0.000 2.271 410 Q HA 0.396 4.744 4.340 0.012 0.000 0.258 410 Q C -0.103 175.774 176.000 -0.205 0.000 0.936 410 Q CA -0.106 55.663 55.803 -0.057 0.000 0.909 410 Q CB 1.830 30.556 28.738 -0.020 0.000 1.253 410 Q HN 0.338 nan 8.270 nan 0.000 0.440 411 T N 0.852 115.111 114.554 -0.491 0.000 2.918 411 T HA 0.067 4.424 4.350 0.012 0.000 0.283 411 T C 0.926 175.495 174.700 -0.218 0.000 1.001 411 T CA -0.408 61.401 62.100 -0.485 0.000 1.041 411 T CB 0.899 69.313 68.868 -0.757 0.000 1.028 411 T HN 0.506 nan 8.240 nan 0.000 0.511 412 Q N 1.236 120.953 119.800 -0.138 0.000 2.378 412 Q HA 0.027 4.375 4.340 0.012 0.000 0.205 412 Q C -0.038 175.639 176.000 -0.538 0.000 0.954 412 Q CA 0.996 56.638 55.803 -0.270 0.000 0.901 412 Q CB 0.147 28.776 28.738 -0.182 0.000 0.981 412 Q HN 0.630 nan 8.270 nan 0.000 0.483 413 H N 0.596 119.639 119.070 -0.045 0.000 2.448 413 H HA 0.191 4.754 4.556 0.013 0.000 0.237 413 H C -2.061 173.221 175.328 -0.078 0.000 1.391 413 H CA -1.683 54.330 56.048 -0.058 0.000 1.477 413 H CB 1.072 30.799 29.762 -0.059 0.000 1.520 413 H HN 0.027 nan 8.280 nan 0.000 0.502 414 P HA 0.035 nan 4.420 nan 0.000 0.238 414 P C 0.773 178.087 177.300 0.024 0.000 1.714 414 P CA -0.096 63.003 63.100 -0.002 0.000 0.908 414 P CB -0.815 30.869 31.700 -0.026 0.000 1.893 415 I N -3.152 117.428 120.570 0.018 0.000 2.938 415 I HA 0.199 4.376 4.170 0.012 0.000 0.285 415 I C 0.726 176.876 176.117 0.055 0.000 1.182 415 I CA -0.568 60.730 61.300 -0.002 0.000 1.388 415 I CB 0.098 38.037 38.000 -0.102 0.000 1.390 415 I HN -0.077 nan 8.210 nan 0.000 0.600 416 R N 2.212 122.747 120.500 0.058 0.000 3.525 416 R HA -0.209 4.138 4.340 0.012 0.000 0.276 416 R C 0.160 176.506 176.300 0.077 0.000 1.116 416 R CA 1.071 57.226 56.100 0.091 0.000 0.745 416 R CB -2.152 28.261 30.300 0.188 0.000 1.185 416 R HN 0.957 nan 8.270 nan 0.000 0.454 417 K N -1.537 118.894 120.400 0.052 0.000 3.069 417 K HA -0.277 4.050 4.320 0.012 0.000 0.267 417 K C 0.809 177.441 176.600 0.054 0.000 1.082 417 K CA 1.152 57.464 56.287 0.041 0.000 0.782 417 K CB -1.600 30.919 32.500 0.032 0.000 1.230 417 K HN 0.873 nan 8.250 nan 0.000 0.488 418 G N -0.319 108.527 108.800 0.076 0.000 2.157 418 G HA2 -0.348 3.619 3.960 0.012 0.000 0.248 418 G HA3 -0.348 3.619 3.960 0.012 0.000 0.248 418 G C 0.609 175.586 174.900 0.128 0.000 0.979 418 G CA 0.356 45.517 45.100 0.102 0.000 0.650 418 G HN 0.258 nan 8.290 nan 0.000 0.529 419 L N 0.591 121.888 121.223 0.122 0.000 2.012 419 L HA 0.020 4.368 4.340 0.012 0.000 0.210 419 L C 2.506 179.429 176.870 0.088 0.000 1.073 419 L CA 2.989 57.880 54.840 0.084 0.000 0.748 419 L CB -0.673 41.420 42.059 0.056 0.000 0.891 419 L HN 0.488 nan 8.230 nan 0.000 0.431 420 H N -1.979 117.126 119.070 0.059 0.000 2.352 420 H HA -0.205 4.359 4.556 0.012 0.000 0.299 420 H C 2.134 177.526 175.328 0.107 0.000 1.097 420 H CA 1.952 58.040 56.048 0.067 0.000 1.311 420 H CB -0.047 29.752 29.762 0.061 0.000 1.377 420 H HN 0.511 nan 8.280 nan 0.000 0.504 421 H N 1.059 120.217 119.070 0.146 0.000 2.428 421 H HA -0.045 4.518 4.556 0.012 0.000 0.296 421 H C 2.405 177.763 175.328 0.050 0.000 1.062 421 H CA 1.445 57.543 56.048 0.084 0.000 1.350 421 H CB 0.156 29.952 29.762 0.056 0.000 1.403 421 H HN 0.186 nan 8.280 nan 0.000 0.533 422 K N 0.233 120.672 120.400 0.064 0.000 2.032 422 K HA -0.122 4.206 4.320 0.012 0.000 0.209 422 K C 1.993 178.571 176.600 -0.036 0.000 1.048 422 K CA 1.862 58.144 56.287 -0.009 0.000 0.927 422 K CB -0.177 32.332 32.500 0.015 0.000 0.712 422 K HN 0.318 nan 8.250 nan 0.000 0.441 423 I N 1.021 121.583 120.570 -0.014 0.000 2.315 423 I HA -0.256 3.921 4.170 0.012 0.000 0.248 423 I C 2.349 178.477 176.117 0.018 0.000 1.117 423 I CA 0.475 61.769 61.300 -0.010 0.000 1.404 423 I CB -0.218 37.763 38.000 -0.031 0.000 1.071 423 I HN 0.224 nan 8.210 nan 0.000 0.419 424 L N 0.812 122.044 121.223 0.015 0.000 2.017 424 L HA -0.190 4.157 4.340 0.012 0.000 0.208 424 L C 2.318 179.215 176.870 0.044 0.000 1.073 424 L CA 1.873 56.759 54.840 0.076 0.000 0.745 424 L CB -0.474 41.609 42.059 0.041 0.000 0.894 424 L HN 0.119 nan 8.230 nan 0.000 0.432 425 L N -0.781 120.352 121.223 -0.150 0.000 2.046 425 L HA -0.193 4.155 4.340 0.012 0.000 0.208 425 L C 2.670 179.537 176.870 -0.005 0.000 1.077 425 L CA 1.231 55.980 54.840 -0.152 0.000 0.747 425 L CB -0.931 40.986 42.059 -0.237 0.000 0.896 425 L HN 0.375 nan 8.230 nan 0.000 0.432 426 A N -0.029 122.784 122.820 -0.011 0.000 1.908 426 A HA -0.221 4.106 4.320 0.012 0.000 0.218 426 A C 2.118 179.718 177.584 0.026 0.000 1.181 426 A CA 1.888 53.924 52.037 -0.002 0.000 0.627 426 A CB -0.597 18.394 19.000 -0.014 0.000 0.818 426 A HN 0.463 nan 8.150 nan 0.000 0.445 427 N N -1.248 117.503 118.700 0.085 0.000 2.142 427 N HA -0.133 4.615 4.740 0.012 0.000 0.186 427 N C 1.593 177.176 175.510 0.122 0.000 1.023 427 N CA 1.534 54.671 53.050 0.146 0.000 0.852 427 N CB -0.409 38.237 38.487 0.265 0.000 0.998 427 N HN 0.552 nan 8.380 nan 0.000 0.424 428 F N 2.192 122.044 119.950 -0.163 0.000 2.091 428 F HA -0.153 4.381 4.527 0.012 0.000 0.299 428 F C 2.156 177.753 175.800 -0.339 0.000 1.103 428 F CA 1.287 58.967 58.000 -0.534 0.000 1.228 428 F CB -0.350 38.327 39.000 -0.538 0.000 0.984 428 F HN -0.074 nan 8.300 nan 0.000 0.477 429 L N -0.116 121.066 121.223 -0.069 0.000 2.027 429 L HA -0.135 4.212 4.340 0.012 0.000 0.206 429 L C 2.818 179.543 176.870 -0.242 0.000 1.074 429 L CA 1.163 55.899 54.840 -0.174 0.000 0.745 429 L CB -1.204 40.827 42.059 -0.046 0.000 0.898 429 L HN 0.232 nan 8.230 nan 0.000 0.433 430 A N -1.038 121.692 122.820 -0.151 0.000 2.015 430 A HA -0.177 4.150 4.320 0.012 0.000 0.219 430 A C 2.266 179.765 177.584 -0.142 0.000 1.163 430 A CA 1.106 53.062 52.037 -0.134 0.000 0.646 430 A CB -0.275 18.677 19.000 -0.079 0.000 0.806 430 A HN 0.376 nan 8.150 nan 0.000 0.448 431 Q N -0.367 119.350 119.800 -0.139 0.000 2.049 431 Q HA -0.128 4.220 4.340 0.012 0.000 0.198 431 Q C 2.463 178.282 176.000 -0.302 0.000 0.971 431 Q CA 2.234 58.001 55.803 -0.061 0.000 0.833 431 Q CB -0.914 27.947 28.738 0.203 0.000 0.896 431 Q HN 0.860 nan 8.270 nan 0.000 0.434 432 T N -1.659 112.501 114.554 -0.657 0.000 2.867 432 T HA -0.120 4.238 4.350 0.012 0.000 0.268 432 T C 1.696 176.156 174.700 -0.400 0.000 1.057 432 T CA 1.338 63.016 62.100 -0.704 0.000 1.136 432 T CB -0.045 68.286 68.868 -0.895 0.000 0.874 432 T HN 0.313 nan 8.240 nan 0.000 0.466 433 E N 1.392 121.391 120.200 -0.336 0.000 2.051 433 E HA -0.069 4.289 4.350 0.012 0.000 0.192 433 E C 2.464 178.951 176.600 -0.189 0.000 0.991 433 E CA 1.032 57.273 56.400 -0.266 0.000 0.799 433 E CB -0.429 29.132 29.700 -0.232 0.000 0.748 433 E HN 0.649 nan 8.360 nan 0.000 0.449 434 A N 0.958 123.696 122.820 -0.136 0.000 1.930 434 A HA -0.105 4.223 4.320 0.012 0.000 0.217 434 A C 2.195 179.787 177.584 0.014 0.000 1.175 434 A CA 0.845 52.843 52.037 -0.065 0.000 0.627 434 A CB -0.589 18.378 19.000 -0.055 0.000 0.815 434 A HN 0.297 nan 8.150 nan 0.000 0.443 435 L N -1.006 120.204 121.223 -0.022 0.000 2.131 435 L HA -0.203 4.145 4.340 0.012 0.000 0.210 435 L C 2.845 179.684 176.870 -0.052 0.000 1.092 435 L CA 1.466 56.256 54.840 -0.083 0.000 0.759 435 L CB -0.375 41.542 42.059 -0.236 0.000 0.903 435 L HN 0.505 nan 8.230 nan 0.000 0.435 436 M N 0.058 119.602 119.600 -0.093 0.000 2.134 436 M HA -0.152 4.335 4.480 0.012 0.000 0.262 436 M C 2.165 178.449 176.300 -0.026 0.000 1.076 436 M CA 1.867 57.126 55.300 -0.068 0.000 1.143 436 M CB -0.260 32.247 32.600 -0.156 0.000 1.346 436 M HN 0.088 nan 8.290 nan 0.000 0.421 437 K N -0.019 120.347 120.400 -0.056 0.000 2.062 437 K HA 0.105 4.433 4.320 0.012 0.000 0.205 437 K C 1.212 177.827 176.600 0.026 0.000 1.051 437 K CA 0.674 56.946 56.287 -0.026 0.000 0.941 437 K CB -0.413 32.047 32.500 -0.067 0.000 0.719 437 K HN 0.618 nan 8.250 nan 0.000 0.440 438 G N 1.833 110.657 108.800 0.039 0.000 2.645 438 G HA2 -0.319 3.648 3.960 0.012 0.000 0.246 438 G HA3 -0.319 3.648 3.960 0.012 0.000 0.246 438 G C -0.689 174.257 174.900 0.076 0.000 1.322 438 G CA 0.000 45.173 45.100 0.121 0.000 0.898 438 G HN 0.254 nan 8.290 nan 0.000 0.573 439 K N -0.148 120.354 120.400 0.170 0.000 2.695 439 K HA 0.527 4.855 4.320 0.012 0.000 0.255 439 K C 0.649 177.336 176.600 0.146 0.000 1.016 439 K CA 0.150 56.514 56.287 0.127 0.000 0.928 439 K CB 0.794 33.371 32.500 0.128 0.000 1.235 439 K HN 1.295 nan 8.250 nan 0.000 0.467 440 S N 1.987 117.741 115.700 0.090 0.000 2.598 440 S HA 0.009 4.486 4.470 0.012 0.000 0.256 440 S C 1.135 175.772 174.600 0.062 0.000 1.350 440 S CA 0.165 58.408 58.200 0.071 0.000 0.984 440 S CB 0.859 64.090 63.200 0.052 0.000 0.930 440 S HN 0.566 nan 8.310 nan 0.000 0.577 441 T N 1.501 116.080 114.554 0.043 0.000 2.788 441 T HA -0.086 4.272 4.350 0.012 0.000 0.268 441 T C 1.746 176.464 174.700 0.031 0.000 1.044 441 T CA 1.580 63.699 62.100 0.031 0.000 1.139 441 T CB -0.440 68.437 68.868 0.016 0.000 0.867 441 T HN 0.671 nan 8.240 nan 0.000 0.454 442 E N 1.754 121.971 120.200 0.029 0.000 2.031 442 E HA -0.151 4.206 4.350 0.012 0.000 0.193 442 E C 2.190 178.806 176.600 0.026 0.000 0.994 442 E CA 1.173 57.588 56.400 0.025 0.000 0.800 442 E CB -0.388 29.326 29.700 0.023 0.000 0.752 442 E HN 0.645 nan 8.360 nan 0.000 0.447 443 E N 1.149 121.368 120.200 0.031 0.000 2.085 443 E HA -0.141 4.216 4.350 0.012 0.000 0.194 443 E C 2.100 178.719 176.600 0.033 0.000 0.994 443 E CA 1.150 57.567 56.400 0.027 0.000 0.801 443 E CB -0.176 29.540 29.700 0.028 0.000 0.743 443 E HN 0.252 nan 8.360 nan 0.000 0.453 444 A N 1.572 124.422 122.820 0.049 0.000 1.930 444 A HA -0.190 4.137 4.320 0.012 0.000 0.217 444 A C 2.120 179.728 177.584 0.041 0.000 1.175 444 A CA 1.464 53.536 52.037 0.057 0.000 0.627 444 A CB -0.445 18.604 19.000 0.081 0.000 0.815 444 A HN 0.096 nan 8.150 nan 0.000 0.443 445 R N 0.066 120.586 120.500 0.033 0.000 2.073 445 R HA -0.174 4.173 4.340 0.012 0.000 0.234 445 R C 2.266 178.578 176.300 0.020 0.000 1.134 445 R CA 1.965 58.080 56.100 0.025 0.000 0.952 445 R CB -0.295 30.017 30.300 0.021 0.000 0.850 445 R HN 0.529 nan 8.270 nan 0.000 0.433 446 K N 0.533 120.944 120.400 0.018 0.000 2.063 446 K HA -0.188 4.139 4.320 0.012 0.000 0.208 446 K C 1.731 178.338 176.600 0.012 0.000 1.048 446 K CA 1.975 58.270 56.287 0.013 0.000 0.928 446 K CB 0.001 32.507 32.500 0.011 0.000 0.713 446 K HN 0.331 nan 8.250 nan 0.000 0.442 447 E N 0.595 120.803 120.200 0.014 0.000 2.051 447 E HA -0.182 4.176 4.350 0.012 0.000 0.192 447 E C 2.147 178.756 176.600 0.014 0.000 0.991 447 E CA 1.282 57.689 56.400 0.012 0.000 0.799 447 E CB -0.088 29.620 29.700 0.014 0.000 0.748 447 E HN 0.304 nan 8.360 nan 0.000 0.449 448 L N 1.045 122.280 121.223 0.020 0.000 2.046 448 L HA -0.231 4.117 4.340 0.012 0.000 0.208 448 L C 2.629 179.508 176.870 0.014 0.000 1.077 448 L CA 1.141 55.993 54.840 0.020 0.000 0.747 448 L CB -0.413 41.662 42.059 0.026 0.000 0.896 448 L HN 0.163 nan 8.230 nan 0.000 0.432 449 Q N -0.157 119.650 119.800 0.013 0.000 2.084 449 Q HA -0.182 4.165 4.340 0.012 0.000 0.202 449 Q C 2.431 178.436 176.000 0.007 0.000 0.978 449 Q CA 1.622 57.431 55.803 0.010 0.000 0.844 449 Q CB -0.300 28.444 28.738 0.010 0.000 0.898 449 Q HN 0.562 nan 8.270 nan 0.000 0.426 450 A N 1.213 124.037 122.820 0.006 0.000 2.019 450 A HA -0.013 4.315 4.320 0.012 0.000 0.219 450 A C 2.192 179.778 177.584 0.003 0.000 1.164 450 A CA 1.408 53.447 52.037 0.003 0.000 0.644 450 A CB -0.417 18.584 19.000 0.002 0.000 0.805 450 A HN 0.362 nan 8.150 nan 0.000 0.449 451 A N -1.734 121.089 122.820 0.005 0.000 2.208 451 A HA 0.403 4.731 4.320 0.012 0.000 0.209 451 A C 1.730 179.316 177.584 0.004 0.000 1.161 451 A CA 1.186 53.225 52.037 0.004 0.000 0.782 451 A CB -0.865 18.138 19.000 0.006 0.000 0.816 451 A HN 1.868 nan 8.150 nan 0.000 0.477 452 G N -0.568 108.235 108.800 0.005 0.000 2.132 452 G HA2 -0.205 3.762 3.960 0.012 0.000 0.228 452 G HA3 -0.205 3.762 3.960 0.012 0.000 0.228 452 G C -0.045 174.858 174.900 0.006 0.000 1.000 452 G CA 0.141 45.244 45.100 0.004 0.000 0.693 452 G HN 0.346 nan 8.290 nan 0.000 0.515 453 K N 1.374 121.779 120.400 0.008 0.000 2.350 453 K HA 0.435 4.762 4.320 0.012 0.000 0.279 453 K C 1.243 177.849 176.600 0.009 0.000 1.027 453 K CA 0.437 56.730 56.287 0.009 0.000 0.969 453 K CB 1.205 33.713 32.500 0.013 0.000 0.954 453 K HN 0.678 nan 8.250 nan 0.000 0.474 454 S N 2.262 117.967 115.700 0.008 0.000 2.600 454 S HA 0.158 4.635 4.470 0.012 0.000 0.265 454 S C -1.713 172.893 174.600 0.010 0.000 1.325 454 S CA -1.021 57.184 58.200 0.008 0.000 1.002 454 S CB 0.711 63.915 63.200 0.007 0.000 0.921 454 S HN 0.262 nan 8.310 nan 0.000 0.554 455 P HA -0.112 nan 4.420 nan 0.000 0.216 455 P C 1.050 178.358 177.300 0.012 0.000 1.153 455 P CA 1.382 64.488 63.100 0.010 0.000 0.858 455 P CB -0.012 31.693 31.700 0.008 0.000 0.789 456 E N -0.239 119.968 120.200 0.011 0.000 2.017 456 E HA -0.187 4.171 4.350 0.012 0.000 0.193 456 E C 1.762 178.372 176.600 0.016 0.000 0.997 456 E CA 1.604 58.011 56.400 0.012 0.000 0.804 456 E CB -1.278 28.427 29.700 0.009 0.000 0.757 456 E HN 0.294 nan 8.360 nan 0.000 0.448 457 D N 0.278 120.686 120.400 0.014 0.000 2.123 457 D HA -0.150 4.497 4.640 0.012 0.000 0.196 457 D C 1.911 178.225 176.300 0.023 0.000 0.992 457 D CA 0.728 54.737 54.000 0.016 0.000 0.833 457 D CB -0.167 40.640 40.800 0.011 0.000 0.954 457 D HN 0.072 nan 8.370 nan 0.000 0.455 458 L N 0.011 121.247 121.223 0.022 0.000 2.046 458 L HA -0.135 4.213 4.340 0.012 0.000 0.208 458 L C 2.159 179.048 176.870 0.032 0.000 1.077 458 L CA 1.122 55.978 54.840 0.026 0.000 0.747 458 L CB -0.173 41.898 42.059 0.020 0.000 0.896 458 L HN 0.104 nan 8.230 nan 0.000 0.432 459 M N 0.340 119.957 119.600 0.027 0.000 2.117 459 M HA -0.271 4.217 4.480 0.012 0.000 0.262 459 M C 2.261 178.588 176.300 0.044 0.000 1.065 459 M CA 2.389 57.705 55.300 0.028 0.000 1.114 459 M CB -0.391 32.221 32.600 0.021 0.000 1.361 459 M HN 0.337 nan 8.290 nan 0.000 0.408 460 K N -0.310 120.121 120.400 0.053 0.000 2.296 460 K HA -0.130 4.198 4.320 0.012 0.000 0.200 460 K C 1.742 178.431 176.600 0.148 0.000 1.048 460 K CA 0.869 57.206 56.287 0.082 0.000 0.966 460 K CB -0.049 32.481 32.500 0.050 0.000 0.754 460 K HN 0.353 nan 8.250 nan 0.000 0.466 461 L N 0.545 121.836 121.223 0.115 0.000 2.316 461 L HA 0.127 4.474 4.340 0.012 0.000 0.207 461 L C 1.764 178.728 176.870 0.157 0.000 1.070 461 L CA 0.666 55.592 54.840 0.143 0.000 0.820 461 L CB -0.500 41.598 42.059 0.065 0.000 0.992 461 L HN 0.213 nan 8.230 nan 0.000 0.466 462 L N 1.296 122.572 121.223 0.087 0.000 1.997 462 L HA -0.212 4.136 4.340 0.012 0.000 0.227 462 L C -0.625 176.255 176.870 0.017 0.000 1.087 462 L CA 2.831 57.701 54.840 0.050 0.000 0.797 462 L CB -2.098 39.978 42.059 0.028 0.000 0.902 462 L HN 0.220 nan 8.230 nan 0.000 0.441 463 P HA -0.195 nan 4.420 nan 0.000 0.216 463 P C 1.426 178.595 177.300 -0.218 0.000 1.153 463 P CA 1.923 64.924 63.100 -0.165 0.000 0.858 463 P CB -0.544 30.992 31.700 -0.273 0.000 0.789 464 H N -0.256 118.785 119.070 -0.048 0.000 2.491 464 H HA 0.044 4.608 4.556 0.012 0.000 0.290 464 H C 1.220 176.483 175.328 -0.109 0.000 1.050 464 H CA 0.998 57.002 56.048 -0.075 0.000 1.309 464 H CB -0.084 29.653 29.762 -0.042 0.000 1.392 464 H HN 0.300 nan 8.280 nan 0.000 0.554 465 K N 0.976 121.403 120.400 0.046 0.000 2.397 465 K HA 0.199 4.526 4.320 0.012 0.000 0.202 465 K C -0.045 176.608 176.600 0.089 0.000 1.022 465 K CA -0.078 56.255 56.287 0.078 0.000 1.141 465 K CB 1.245 33.825 32.500 0.134 0.000 0.857 465 K HN -0.097 nan 8.250 nan 0.000 0.514 466 V N 1.699 121.574 119.914 -0.064 0.000 2.509 466 V HA 0.280 4.408 4.120 0.012 0.000 0.284 466 V C -0.509 175.478 176.094 -0.178 0.000 1.047 466 V CA -0.468 61.834 62.300 0.003 0.000 0.952 466 V CB 0.674 32.484 31.823 -0.021 0.000 0.988 466 V HN 0.021 nan 8.190 nan 0.000 0.469 467 F N 2.340 122.306 119.950 0.025 0.000 2.449 467 F HA 0.435 4.970 4.527 0.013 0.000 0.342 467 F C 1.228 177.056 175.800 0.046 0.000 1.127 467 F CA -0.692 57.336 58.000 0.047 0.000 0.975 467 F CB 1.651 40.687 39.000 0.058 0.000 1.146 467 F HN 0.556 nan 8.300 nan 0.000 0.444 468 E N 2.141 122.429 120.200 0.147 0.000 2.347 468 E HA 0.114 4.472 4.350 0.012 0.000 0.196 468 E C 1.610 178.287 176.600 0.128 0.000 1.008 468 E CA 0.506 56.971 56.400 0.108 0.000 0.852 468 E CB 0.037 29.774 29.700 0.062 0.000 0.783 468 E HN 0.947 nan 8.360 nan 0.000 0.505 469 G N 2.109 111.014 108.800 0.174 0.000 2.574 469 G HA2 -0.452 3.516 3.960 0.012 0.000 0.282 469 G HA3 -0.452 3.516 3.960 0.012 0.000 0.282 469 G C 0.282 175.231 174.900 0.083 0.000 1.257 469 G CA 0.213 45.392 45.100 0.132 0.000 0.956 469 G HN 0.353 nan 8.290 nan 0.000 0.560 470 N N -1.956 116.784 118.700 0.067 0.000 2.741 470 N HA -0.178 4.569 4.740 0.012 0.000 0.250 470 N C 0.239 175.763 175.510 0.024 0.000 1.115 470 N CA 1.815 54.903 53.050 0.064 0.000 0.724 470 N CB -0.492 38.044 38.487 0.081 0.000 1.090 470 N HN 0.806 nan 8.380 nan 0.000 0.558 471 R N 0.689 121.186 120.500 -0.006 0.000 2.196 471 R HA 0.383 4.731 4.340 0.012 0.000 0.340 471 R C -2.187 174.070 176.300 -0.072 0.000 1.043 471 R CA -1.718 54.346 56.100 -0.059 0.000 0.883 471 R CB 0.735 30.983 30.300 -0.086 0.000 1.078 471 R HN 0.189 nan 8.270 nan 0.000 0.462 472 P HA 0.162 nan 4.420 nan 0.000 0.275 472 P C -0.781 176.486 177.300 -0.055 0.000 1.227 472 P CA -0.327 62.745 63.100 -0.046 0.000 0.781 472 P CB 1.349 33.021 31.700 -0.047 0.000 0.906 473 T N -0.613 113.953 114.554 0.021 0.000 2.868 473 T HA 0.508 4.865 4.350 0.012 0.000 0.306 473 T C -0.765 174.017 174.700 0.137 0.000 1.224 473 T CA -0.898 61.234 62.100 0.054 0.000 1.012 473 T CB 1.256 70.074 68.868 -0.084 0.000 1.221 473 T HN 0.152 nan 8.240 nan 0.000 0.499 474 N N 0.602 119.425 118.700 0.205 0.000 2.321 474 N HA 0.612 5.359 4.740 0.012 0.000 0.299 474 N C -1.244 174.415 175.510 0.248 0.000 1.048 474 N CA -0.577 52.629 53.050 0.259 0.000 0.836 474 N CB 2.220 40.891 38.487 0.306 0.000 1.269 474 N HN 0.639 nan 8.380 nan 0.000 0.486 475 S N 1.629 117.472 115.700 0.238 0.000 2.498 475 S HA 0.557 5.035 4.470 0.012 0.000 0.317 475 S C -0.030 174.797 174.600 0.379 0.000 1.090 475 S CA -0.564 57.802 58.200 0.276 0.000 1.089 475 S CB 0.555 63.836 63.200 0.136 0.000 0.997 475 S HN 0.335 nan 8.310 nan 0.000 0.470 476 I N 3.822 124.666 120.570 0.456 0.000 2.382 476 I HA 0.417 4.594 4.170 0.012 0.000 0.285 476 I C -0.851 175.460 176.117 0.323 0.000 1.007 476 I CA -0.698 60.840 61.300 0.397 0.000 1.142 476 I CB 1.393 39.639 38.000 0.410 0.000 1.289 476 I HN 0.228 nan 8.210 nan 0.000 0.453 477 V N 7.042 127.076 119.914 0.201 0.000 2.495 477 V HA 0.551 4.678 4.120 0.012 0.000 0.298 477 V C -0.492 175.610 176.094 0.013 0.000 1.031 477 V CA -0.670 61.561 62.300 -0.116 0.000 0.871 477 V CB 1.508 33.287 31.823 -0.075 0.000 0.988 477 V HN 0.517 nan 8.190 nan 0.000 0.432 478 F N 0.101 120.071 119.950 0.033 0.000 2.576 478 F HA 0.605 5.140 4.527 0.012 0.000 0.313 478 F C 1.258 177.084 175.800 0.044 0.000 1.078 478 F CA -0.865 57.163 58.000 0.048 0.000 0.921 478 F CB 1.058 40.081 39.000 0.040 0.000 1.232 478 F HN 0.321 nan 8.300 nan 0.000 0.459 479 T N -0.560 114.124 114.554 0.216 0.000 2.653 479 T HA -0.189 4.168 4.350 0.012 0.000 0.268 479 T C 0.317 175.098 174.700 0.135 0.000 1.035 479 T CA 1.932 64.111 62.100 0.132 0.000 1.154 479 T CB -0.220 68.732 68.868 0.140 0.000 0.862 479 T HN 0.644 nan 8.240 nan 0.000 0.441 480 K N -0.437 120.110 120.400 0.244 0.000 2.578 480 K HA 0.384 4.711 4.320 0.012 0.000 0.269 480 K C -2.162 174.637 176.600 0.331 0.000 0.941 480 K CA -0.784 55.642 56.287 0.232 0.000 0.847 480 K CB 1.327 33.912 32.500 0.140 0.000 1.397 480 K HN -0.062 nan 8.250 nan 0.000 0.422 481 L N 4.059 125.476 121.223 0.323 0.000 2.387 481 L HA 0.269 4.617 4.340 0.012 0.000 0.267 481 L C -0.346 176.616 176.870 0.152 0.000 1.197 481 L CA 0.431 55.418 54.840 0.244 0.000 1.070 481 L CB -0.165 42.069 42.059 0.291 0.000 1.349 481 L HN 0.691 nan 8.230 nan 0.000 0.422 482 T N 1.013 115.609 114.554 0.071 0.000 2.923 482 T HA 0.525 4.882 4.350 0.012 0.000 0.281 482 T C -1.863 172.705 174.700 -0.219 0.000 0.995 482 T CA -1.816 60.238 62.100 -0.077 0.000 0.985 482 T CB 1.163 70.025 68.868 -0.011 0.000 1.114 482 T HN 0.176 nan 8.240 nan 0.000 0.548 483 P HA -0.005 nan 4.420 nan 0.000 0.215 483 P C 1.201 178.424 177.300 -0.129 0.000 1.153 483 P CA 0.706 63.622 63.100 -0.307 0.000 0.853 483 P CB -0.113 31.360 31.700 -0.377 0.000 0.788 484 F N 0.028 119.847 119.950 -0.217 0.000 2.075 484 F HA -0.183 4.351 4.527 0.013 0.000 0.297 484 F C 1.967 177.695 175.800 -0.120 0.000 1.113 484 F CA 1.434 59.339 58.000 -0.158 0.000 1.218 484 F CB -0.520 38.361 39.000 -0.198 0.000 0.984 484 F HN -0.255 nan 8.300 nan 0.000 0.472 485 I N 0.224 120.863 120.570 0.114 0.000 2.286 485 I HA -0.234 3.944 4.170 0.012 0.000 0.248 485 I C 2.415 178.416 176.117 -0.194 0.000 1.115 485 I CA 1.063 62.339 61.300 -0.040 0.000 1.392 485 I CB -1.486 36.502 38.000 -0.021 0.000 1.065 485 I HN 0.295 nan 8.210 nan 0.000 0.418 486 L N 1.588 122.715 121.223 -0.160 0.000 2.012 486 L HA -0.084 4.263 4.340 0.012 0.000 0.210 486 L C 2.421 179.275 176.870 -0.027 0.000 1.073 486 L CA 2.303 57.064 54.840 -0.131 0.000 0.748 486 L CB -1.343 40.651 42.059 -0.107 0.000 0.891 486 L HN 0.207 nan 8.230 nan 0.000 0.431 487 G N -1.049 107.728 108.800 -0.038 0.000 2.440 487 G HA2 -0.281 3.686 3.960 0.012 0.000 0.218 487 G HA3 -0.281 3.686 3.960 0.012 0.000 0.218 487 G C 1.599 176.533 174.900 0.057 0.000 1.154 487 G CA 0.952 46.123 45.100 0.118 0.000 0.767 487 G HN 0.672 nan 8.290 nan 0.000 0.552 488 A N 0.470 123.204 122.820 -0.144 0.000 1.902 488 A HA 0.115 4.443 4.320 0.012 0.000 0.217 488 A C 2.454 180.039 177.584 0.002 0.000 1.181 488 A CA 1.286 53.267 52.037 -0.092 0.000 0.623 488 A CB -0.388 18.506 19.000 -0.177 0.000 0.818 488 A HN 0.358 nan 8.150 nan 0.000 0.443 489 L N -0.595 120.612 121.223 -0.027 0.000 2.046 489 L HA -0.176 4.172 4.340 0.012 0.000 0.208 489 L C 2.481 179.514 176.870 0.273 0.000 1.077 489 L CA 1.257 56.108 54.840 0.018 0.000 0.747 489 L CB -0.518 41.487 42.059 -0.091 0.000 0.896 489 L HN 0.382 nan 8.230 nan 0.000 0.432 490 I N -0.141 120.693 120.570 0.440 0.000 2.202 490 I HA -0.266 3.912 4.170 0.012 0.000 0.242 490 I C 2.815 179.276 176.117 0.573 0.000 1.091 490 I CA 1.185 62.919 61.300 0.724 0.000 1.368 490 I CB -0.530 37.832 38.000 0.602 0.000 1.058 490 I HN 0.182 nan 8.210 nan 0.000 0.410 491 A N 0.544 123.559 122.820 0.325 0.000 1.940 491 A HA -0.270 4.058 4.320 0.012 0.000 0.219 491 A C 2.417 179.991 177.584 -0.015 0.000 1.176 491 A CA 1.860 53.927 52.037 0.050 0.000 0.631 491 A CB -0.689 18.261 19.000 -0.084 0.000 0.814 491 A HN 0.481 nan 8.150 nan 0.000 0.446 492 M N -1.700 117.931 119.600 0.052 0.000 2.080 492 M HA -0.208 4.279 4.480 0.012 0.000 0.260 492 M C 2.014 178.267 176.300 -0.078 0.000 1.068 492 M CA 1.995 57.278 55.300 -0.029 0.000 1.109 492 M CB -0.290 32.218 32.600 -0.152 0.000 1.342 492 M HN 0.545 nan 8.290 nan 0.000 0.405 493 Y N 0.358 120.640 120.300 -0.030 0.000 2.314 493 Y HA -0.166 4.392 4.550 0.013 0.000 0.293 493 Y C 2.270 178.155 175.900 -0.024 0.000 1.129 493 Y CA 1.132 59.099 58.100 -0.221 0.000 1.201 493 Y CB -0.107 37.773 38.460 -0.967 0.000 0.999 493 Y HN 0.373 nan 8.280 nan 0.000 0.541 494 E N -0.575 119.801 120.200 0.294 0.000 2.085 494 E HA -0.227 4.131 4.350 0.012 0.000 0.194 494 E C 1.701 178.420 176.600 0.198 0.000 0.994 494 E CA 1.283 57.889 56.400 0.344 0.000 0.801 494 E CB -0.171 29.696 29.700 0.279 0.000 0.743 494 E HN 0.594 nan 8.360 nan 0.000 0.453 495 H N 0.425 119.554 119.070 0.099 0.000 2.462 495 H HA -0.006 4.557 4.556 0.013 0.000 0.292 495 H C 1.986 177.265 175.328 -0.081 0.000 1.049 495 H CA 0.900 56.843 56.048 -0.175 0.000 1.334 495 H CB -0.003 29.260 29.762 -0.833 0.000 1.404 495 H HN 0.118 nan 8.280 nan 0.000 0.544 496 K N 1.238 121.695 120.400 0.095 0.000 2.057 496 K HA -0.092 4.235 4.320 0.012 0.000 0.207 496 K C 2.057 178.726 176.600 0.115 0.000 1.049 496 K CA 1.037 57.380 56.287 0.093 0.000 0.931 496 K CB -0.106 32.478 32.500 0.141 0.000 0.714 496 K HN 0.136 nan 8.250 nan 0.000 0.440 497 I N 0.732 121.408 120.570 0.177 0.000 2.226 497 I HA -0.255 3.922 4.170 0.012 0.000 0.245 497 I C 2.300 178.521 176.117 0.173 0.000 1.100 497 I CA 1.085 62.492 61.300 0.177 0.000 1.374 497 I CB -0.296 37.851 38.000 0.245 0.000 1.057 497 I HN 0.185 nan 8.210 nan 0.000 0.413 498 F N 1.332 121.371 119.950 0.147 0.000 2.075 498 F HA -0.208 4.326 4.527 0.012 0.000 0.297 498 F C 2.367 178.243 175.800 0.126 0.000 1.113 498 F CA 1.704 59.822 58.000 0.197 0.000 1.218 498 F CB -0.520 38.700 39.000 0.366 0.000 0.984 498 F HN -0.234 nan 8.300 nan 0.000 0.472 499 V N 0.847 120.820 119.914 0.099 0.000 2.287 499 V HA -0.369 3.758 4.120 0.012 0.000 0.248 499 V C 2.366 178.307 176.094 -0.256 0.000 1.053 499 V CA 2.434 64.705 62.300 -0.049 0.000 1.027 499 V CB -1.010 30.865 31.823 0.087 0.000 0.646 499 V HN 0.448 nan 8.190 nan 0.000 0.447 500 Q N 0.005 119.630 119.800 -0.292 0.000 2.084 500 Q HA -0.138 4.209 4.340 0.012 0.000 0.202 500 Q C 2.427 178.064 176.000 -0.605 0.000 0.978 500 Q CA 1.627 57.039 55.803 -0.651 0.000 0.844 500 Q CB -0.587 27.722 28.738 -0.716 0.000 0.898 500 Q HN 0.730 nan 8.270 nan 0.000 0.426 501 G N 0.410 109.058 108.800 -0.254 0.000 2.442 501 G HA2 -0.224 3.743 3.960 0.012 0.000 0.219 501 G HA3 -0.224 3.743 3.960 0.012 0.000 0.219 501 G C 1.512 176.329 174.900 -0.138 0.000 1.141 501 G CA 0.919 45.977 45.100 -0.070 0.000 0.763 501 G HN 0.211 nan 8.290 nan 0.000 0.554 502 V N 0.418 120.139 119.914 -0.321 0.000 2.358 502 V HA -0.146 3.982 4.120 0.012 0.000 0.246 502 V C 3.008 178.998 176.094 -0.174 0.000 1.047 502 V CA 1.338 63.483 62.300 -0.259 0.000 1.035 502 V CB -0.333 31.280 31.823 -0.349 0.000 0.658 502 V HN 0.243 nan 8.190 nan 0.000 0.452 503 V N -1.224 118.530 119.914 -0.267 0.000 2.332 503 V HA -0.251 3.876 4.120 0.012 0.000 0.248 503 V C 2.163 178.149 176.094 -0.180 0.000 1.055 503 V CA 1.882 64.014 62.300 -0.279 0.000 1.038 503 V CB -0.624 30.927 31.823 -0.452 0.000 0.651 503 V HN 0.656 nan 8.190 nan 0.000 0.450 504 W N -0.698 120.551 121.300 -0.086 0.000 2.905 504 W HA 0.170 4.838 4.660 0.013 0.000 0.251 504 W C 1.339 177.868 176.519 0.018 0.000 1.305 504 W CA 0.630 57.958 57.345 -0.029 0.000 1.465 504 W CB -0.832 28.678 29.460 0.083 0.000 1.122 504 W HN 0.508 nan 8.180 nan 0.000 0.659 505 D N 0.358 120.851 120.400 0.154 0.000 2.800 505 D HA -0.205 4.443 4.640 0.012 0.000 0.232 505 D C -0.039 176.329 176.300 0.112 0.000 1.137 505 D CA 0.851 54.909 54.000 0.097 0.000 0.718 505 D CB -1.372 39.476 40.800 0.080 0.000 1.084 505 D HN 0.280 nan 8.370 nan 0.000 0.432 506 I N -4.028 116.624 120.570 0.136 0.000 2.947 506 I HA 0.545 4.723 4.170 0.012 0.000 0.314 506 I C 0.427 176.594 176.117 0.084 0.000 1.028 506 I CA -1.155 60.210 61.300 0.109 0.000 1.077 506 I CB 1.366 39.445 38.000 0.133 0.000 1.274 506 I HN -0.123 nan 8.210 nan 0.000 0.485 507 N N 1.889 120.642 118.700 0.087 0.000 2.469 507 N HA 0.209 4.957 4.740 0.012 0.000 0.239 507 N C 0.049 175.565 175.510 0.011 0.000 1.053 507 N CA -0.088 53.027 53.050 0.108 0.000 0.937 507 N CB 0.758 39.344 38.487 0.164 0.000 1.163 507 N HN 0.627 nan 8.380 nan 0.000 0.509 508 S N 2.531 118.120 115.700 -0.184 0.000 2.603 508 S HA 0.093 4.570 4.470 0.012 0.000 0.229 508 S C 0.412 174.600 174.600 -0.688 0.000 0.972 508 S CA 0.290 58.204 58.200 -0.477 0.000 0.935 508 S CB -0.288 62.452 63.200 -0.767 0.000 0.769 508 S HN 0.611 nan 8.310 nan 0.000 0.536 509 F N 0.900 120.953 119.950 0.172 0.000 2.746 509 F HA 0.254 4.789 4.527 0.013 0.000 0.320 509 F C 0.550 176.396 175.800 0.077 0.000 1.097 509 F CA -0.914 57.186 58.000 0.166 0.000 1.195 509 F CB 0.428 39.525 39.000 0.162 0.000 1.056 509 F HN 0.093 nan 8.300 nan 0.000 0.562 510 D N -0.065 120.400 120.400 0.108 0.000 2.487 510 D HA 0.342 4.990 4.640 0.012 0.000 0.262 510 D C -0.187 175.997 176.300 -0.193 0.000 1.130 510 D CA -0.566 53.358 54.000 -0.125 0.000 1.038 510 D CB 0.682 41.364 40.800 -0.196 0.000 1.142 510 D HN 0.044 nan 8.370 nan 0.000 0.575 511 Q N -0.529 119.013 119.800 -0.430 0.000 3.976 511 Q HA 0.099 4.446 4.340 0.012 0.000 0.198 511 Q C -0.735 175.110 176.000 -0.258 0.000 0.817 511 Q CA -0.578 55.083 55.803 -0.237 0.000 0.819 511 Q CB -1.323 27.338 28.738 -0.127 0.000 1.556 511 Q HN 0.764 nan 8.270 nan 0.000 0.416 512 W N 1.273 122.612 121.300 0.064 0.000 2.364 512 W HA -0.026 4.641 4.660 0.012 0.000 0.281 512 W C 2.005 178.555 176.519 0.050 0.000 1.219 512 W CA 1.449 58.828 57.345 0.058 0.000 1.220 512 W CB 0.041 29.535 29.460 0.057 0.000 1.127 512 W HN 0.637 nan 8.180 nan 0.000 0.556 513 G N -0.205 108.719 108.800 0.207 0.000 2.403 513 G HA2 -0.187 3.781 3.960 0.012 0.000 0.216 513 G HA3 -0.187 3.781 3.960 0.012 0.000 0.216 513 G C 1.426 176.376 174.900 0.084 0.000 1.154 513 G CA 1.203 46.384 45.100 0.136 0.000 0.784 513 G HN 0.151 nan 8.290 nan 0.000 0.538 514 V N 0.679 120.619 119.914 0.043 0.000 2.379 514 V HA -0.073 4.054 4.120 0.012 0.000 0.245 514 V C 2.768 178.880 176.094 0.031 0.000 1.044 514 V CA 1.683 63.992 62.300 0.014 0.000 1.036 514 V CB -0.137 31.671 31.823 -0.024 0.000 0.664 514 V HN 0.267 nan 8.190 nan 0.000 0.453 515 E N 0.002 120.228 120.200 0.043 0.000 2.077 515 E HA -0.208 4.149 4.350 0.012 0.000 0.193 515 E C 2.097 178.776 176.600 0.132 0.000 0.989 515 E CA 1.073 57.525 56.400 0.087 0.000 0.800 515 E CB -0.480 29.303 29.700 0.138 0.000 0.746 515 E HN 0.476 nan 8.360 nan 0.000 0.452 516 L N 0.867 122.186 121.223 0.160 0.000 2.017 516 L HA -0.035 4.313 4.340 0.012 0.000 0.208 516 L C 2.199 179.119 176.870 0.082 0.000 1.073 516 L CA 2.313 57.231 54.840 0.130 0.000 0.745 516 L CB -0.944 41.194 42.059 0.132 0.000 0.894 516 L HN 0.142 nan 8.230 nan 0.000 0.432 517 G N -0.834 108.005 108.800 0.065 0.000 2.450 517 G HA2 -0.279 3.688 3.960 0.012 0.000 0.220 517 G HA3 -0.279 3.688 3.960 0.012 0.000 0.220 517 G C 1.590 176.511 174.900 0.034 0.000 1.130 517 G CA 0.722 45.846 45.100 0.040 0.000 0.760 517 G HN 0.429 nan 8.290 nan 0.000 0.557 518 K N -0.206 120.217 120.400 0.038 0.000 2.555 518 K HA 0.055 4.383 4.320 0.012 0.000 0.193 518 K C 1.753 178.375 176.600 0.037 0.000 1.032 518 K CA 0.428 56.733 56.287 0.031 0.000 1.004 518 K CB 0.214 32.730 32.500 0.027 0.000 0.804 518 K HN 0.237 nan 8.250 nan 0.000 0.496 519 Q N -0.654 119.174 119.800 0.046 0.000 2.245 519 Q HA 0.168 4.516 4.340 0.012 0.000 0.250 519 Q C 1.857 177.883 176.000 0.043 0.000 0.830 519 Q CA 0.083 55.914 55.803 0.047 0.000 0.950 519 Q CB 0.432 29.205 28.738 0.058 0.000 1.124 519 Q HN 0.243 nan 8.270 nan 0.000 0.502 520 L N 0.574 121.822 121.223 0.042 0.000 2.013 520 L HA -0.179 4.168 4.340 0.012 0.000 0.212 520 L C 2.288 179.178 176.870 0.034 0.000 1.073 520 L CA 1.690 56.553 54.840 0.039 0.000 0.753 520 L CB -0.606 41.472 42.059 0.032 0.000 0.890 520 L HN 0.125 nan 8.230 nan 0.000 0.432 521 A N 0.317 123.152 122.820 0.025 0.000 2.015 521 A HA -0.189 4.138 4.320 0.012 0.000 0.219 521 A C 2.211 179.811 177.584 0.026 0.000 1.163 521 A CA 1.438 53.486 52.037 0.018 0.000 0.646 521 A CB -0.336 18.671 19.000 0.011 0.000 0.806 521 A HN 0.434 nan 8.150 nan 0.000 0.448 522 K N 0.192 120.611 120.400 0.031 0.000 2.089 522 K HA -0.226 4.101 4.320 0.012 0.000 0.210 522 K C 2.028 178.653 176.600 0.042 0.000 1.048 522 K CA 1.717 58.024 56.287 0.033 0.000 0.926 522 K CB -0.225 32.295 32.500 0.033 0.000 0.714 522 K HN 0.452 nan 8.250 nan 0.000 0.448 523 K N 1.075 121.508 120.400 0.055 0.000 2.097 523 K HA -0.054 4.274 4.320 0.012 0.000 0.205 523 K C 2.002 178.660 176.600 0.096 0.000 1.050 523 K CA 1.067 57.400 56.287 0.076 0.000 0.938 523 K CB 0.066 32.627 32.500 0.102 0.000 0.718 523 K HN 0.146 nan 8.250 nan 0.000 0.442 524 I N 0.208 120.825 120.570 0.078 0.000 2.584 524 I HA -0.143 4.034 4.170 0.012 0.000 0.255 524 I C 2.271 178.410 176.117 0.037 0.000 1.145 524 I CA 0.477 61.812 61.300 0.058 0.000 1.462 524 I CB -0.178 37.808 38.000 -0.024 0.000 1.102 524 I HN 0.281 nan 8.210 nan 0.000 0.433 525 E N 2.117 122.334 120.200 0.029 0.000 2.068 525 E HA -0.247 4.110 4.350 0.012 0.000 0.207 525 E C -0.585 176.029 176.600 0.025 0.000 1.032 525 E CA 2.127 58.540 56.400 0.022 0.000 0.839 525 E CB -0.740 28.972 29.700 0.020 0.000 0.758 525 E HN 0.310 nan 8.360 nan 0.000 0.457 526 P HA -0.129 nan 4.420 nan 0.000 0.223 526 P C 0.470 177.789 177.300 0.031 0.000 1.151 526 P CA 1.266 64.383 63.100 0.027 0.000 0.787 526 P CB -0.048 31.668 31.700 0.027 0.000 0.788 527 E N -0.214 120.013 120.200 0.044 0.000 2.347 527 E HA -0.015 4.343 4.350 0.012 0.000 0.196 527 E C 2.006 178.629 176.600 0.038 0.000 1.008 527 E CA 0.385 56.816 56.400 0.052 0.000 0.852 527 E CB -0.347 29.410 29.700 0.093 0.000 0.783 527 E HN 0.335 nan 8.360 nan 0.000 0.505 528 L N 0.968 122.207 121.223 0.027 0.000 2.240 528 L HA -0.029 4.319 4.340 0.012 0.000 0.211 528 L C 0.454 177.331 176.870 0.012 0.000 1.106 528 L CA 0.227 55.077 54.840 0.017 0.000 0.793 528 L CB -0.158 41.907 42.059 0.011 0.000 0.927 528 L HN -0.025 nan 8.230 nan 0.000 0.446 529 D N 1.042 121.450 120.400 0.013 0.000 2.424 529 D HA 0.397 5.045 4.640 0.012 0.000 0.244 529 D C 0.672 176.977 176.300 0.009 0.000 1.134 529 D CA 1.181 55.186 54.000 0.009 0.000 0.881 529 D CB 0.968 41.775 40.800 0.010 0.000 1.191 529 D HN 0.261 nan 8.370 nan 0.000 0.445 530 G N 0.919 109.722 108.800 0.004 0.000 2.663 530 G HA2 -0.102 3.865 3.960 0.012 0.000 0.686 530 G HA3 -0.102 3.865 3.960 0.012 0.000 0.686 530 G C 0.502 175.402 174.900 0.000 0.000 1.288 530 G CA 0.026 45.128 45.100 0.003 0.000 0.836 530 G HN 0.573 nan 8.290 nan 0.000 0.584 531 S N -1.580 114.119 115.700 -0.001 0.000 2.523 531 S HA 0.498 4.976 4.470 0.012 0.000 0.217 531 S C 1.302 175.903 174.600 0.001 0.000 0.996 531 S CA 1.116 59.314 58.200 -0.004 0.000 0.921 531 S CB 0.284 63.480 63.200 -0.008 0.000 0.829 531 S HN 2.298 nan 8.310 nan 0.000 0.495 532 S N 3.933 119.637 115.700 0.006 0.000 2.549 532 S HA 0.382 4.859 4.470 0.012 0.000 0.279 532 S C -2.275 172.334 174.600 0.016 0.000 1.321 532 S CA -1.120 57.086 58.200 0.010 0.000 1.054 532 S CB 0.120 63.326 63.200 0.010 0.000 0.899 532 S HN 0.283 nan 8.310 nan 0.000 0.497 533 P HA 0.163 nan 4.420 nan 0.000 0.269 533 P C -0.738 176.583 177.300 0.035 0.000 1.215 533 P CA -0.422 62.695 63.100 0.028 0.000 0.780 533 P CB 0.518 32.234 31.700 0.026 0.000 0.898 534 V N 2.287 122.231 119.914 0.050 0.000 2.532 534 V HA 0.389 4.516 4.120 0.012 0.000 0.295 534 V C 1.303 177.440 176.094 0.072 0.000 1.041 534 V CA 0.183 62.525 62.300 0.070 0.000 0.926 534 V CB 1.307 33.194 31.823 0.107 0.000 0.992 534 V HN 0.847 nan 8.190 nan 0.000 0.457 535 T N -2.353 112.235 114.554 0.058 0.000 3.262 535 T HA 0.020 4.378 4.350 0.012 0.000 0.300 535 T C 1.065 175.771 174.700 0.011 0.000 0.959 535 T CA 0.433 62.557 62.100 0.041 0.000 0.936 535 T CB 0.044 68.924 68.868 0.021 0.000 1.169 535 T HN 0.643 nan 8.240 nan 0.000 0.532 536 S N 0.432 116.120 115.700 -0.021 0.000 2.603 536 S HA 0.210 4.687 4.470 0.012 0.000 0.220 536 S C 0.548 174.936 174.600 -0.352 0.000 0.967 536 S CA -0.387 57.707 58.200 -0.176 0.000 0.920 536 S CB -0.501 62.555 63.200 -0.241 0.000 0.773 536 S HN 0.676 nan 8.310 nan 0.000 0.529 537 H N 1.298 120.372 119.070 0.007 0.000 2.995 537 H HA 0.379 4.942 4.556 0.013 0.000 0.305 537 H C -0.723 174.608 175.328 0.004 0.000 1.510 537 H CA -0.518 55.533 56.048 0.006 0.000 1.376 537 H CB 0.345 30.112 29.762 0.008 0.000 1.918 537 H HN 0.395 nan 8.280 nan 0.000 0.709 538 D N -0.812 119.684 120.400 0.159 0.000 2.361 538 D HA -0.024 4.624 4.640 0.012 0.000 0.239 538 D C 1.194 177.536 176.300 0.070 0.000 1.200 538 D CA 0.097 54.144 54.000 0.077 0.000 0.915 538 D CB 0.710 41.543 40.800 0.055 0.000 1.170 538 D HN 0.437 nan 8.370 nan 0.000 0.444 539 S N -0.017 115.707 115.700 0.040 0.000 2.419 539 S HA -0.258 4.220 4.470 0.012 0.000 0.233 539 S C 1.907 176.520 174.600 0.023 0.000 1.016 539 S CA 0.988 59.207 58.200 0.031 0.000 0.974 539 S CB -0.634 62.577 63.200 0.018 0.000 0.786 539 S HN 0.508 nan 8.310 nan 0.000 0.492 540 S N 1.488 117.196 115.700 0.013 0.000 2.345 540 S HA -0.096 4.381 4.470 0.012 0.000 0.219 540 S C 1.995 176.591 174.600 -0.006 0.000 1.031 540 S CA 1.732 59.930 58.200 -0.003 0.000 0.984 540 S CB -1.239 61.953 63.200 -0.013 0.000 0.874 540 S HN 0.667 nan 8.310 nan 0.000 0.451 541 T N 2.519 117.069 114.554 -0.007 0.000 2.720 541 T HA -0.103 4.254 4.350 0.012 0.000 0.268 541 T C 1.625 176.311 174.700 -0.023 0.000 1.037 541 T CA 1.816 63.885 62.100 -0.053 0.000 1.144 541 T CB -0.748 68.050 68.868 -0.117 0.000 0.864 541 T HN 0.569 nan 8.240 nan 0.000 0.444 542 N N 0.461 119.186 118.700 0.042 0.000 2.058 542 N HA -0.079 4.668 4.740 0.012 0.000 0.191 542 N C 2.297 177.837 175.510 0.050 0.000 1.037 542 N CA 0.929 54.019 53.050 0.066 0.000 0.848 542 N CB -0.334 38.199 38.487 0.077 0.000 1.021 542 N HN 0.412 nan 8.380 nan 0.000 0.422 543 G N 1.403 110.227 108.800 0.039 0.000 2.440 543 G HA2 -0.195 3.772 3.960 0.012 0.000 0.218 543 G HA3 -0.195 3.772 3.960 0.012 0.000 0.218 543 G C 1.518 176.460 174.900 0.069 0.000 1.154 543 G CA 0.505 45.633 45.100 0.046 0.000 0.767 543 G HN 0.127 nan 8.290 nan 0.000 0.552 544 L N -0.003 121.245 121.223 0.041 0.000 2.027 544 L HA 0.012 4.359 4.340 0.012 0.000 0.206 544 L C 2.852 179.788 176.870 0.111 0.000 1.074 544 L CA 0.661 55.539 54.840 0.064 0.000 0.745 544 L CB -0.356 41.709 42.059 0.010 0.000 0.898 544 L HN 0.177 nan 8.230 nan 0.000 0.433 545 I N 0.157 120.761 120.570 0.057 0.000 2.208 545 I HA -0.302 3.875 4.170 0.012 0.000 0.245 545 I C 2.139 178.295 176.117 0.066 0.000 1.097 545 I CA 1.203 62.531 61.300 0.047 0.000 1.363 545 I CB -0.413 37.601 38.000 0.023 0.000 1.051 545 I HN 0.379 nan 8.210 nan 0.000 0.413 546 N N 0.561 119.310 118.700 0.080 0.000 2.244 546 N HA -0.188 4.559 4.740 0.012 0.000 0.183 546 N C 1.730 177.296 175.510 0.093 0.000 1.016 546 N CA 1.180 54.273 53.050 0.072 0.000 0.866 546 N CB -0.446 38.084 38.487 0.070 0.000 0.980 546 N HN 0.305 nan 8.380 nan 0.000 0.430 547 F N 1.729 121.677 119.950 -0.003 0.000 2.146 547 F HA 0.053 4.579 4.527 -0.001 0.000 0.298 547 F C 2.077 177.874 175.800 -0.004 0.000 1.096 547 F CA 0.783 58.781 58.000 -0.004 0.000 1.275 547 F CB -0.251 38.745 39.000 -0.006 0.000 1.008 547 F HN -0.130 nan 8.300 nan 0.000 0.480 548 I N 0.478 121.080 120.570 0.053 0.000 2.208 548 I HA -0.333 3.844 4.170 0.012 0.000 0.245 548 I C 2.337 178.391 176.117 -0.105 0.000 1.097 548 I CA 1.547 62.822 61.300 -0.041 0.000 1.363 548 I CB -0.480 37.547 38.000 0.045 0.000 1.051 548 I HN 0.100 nan 8.210 nan 0.000 0.413 549 K N 0.176 120.540 120.400 -0.059 0.000 2.057 549 K HA -0.248 4.080 4.320 0.012 0.000 0.206 549 K C 2.139 178.681 176.600 -0.097 0.000 1.050 549 K CA 1.352 57.605 56.287 -0.057 0.000 0.935 549 K CB -0.240 32.247 32.500 -0.022 0.000 0.715 549 K HN 0.409 nan 8.250 nan 0.000 0.439 550 Q N 0.762 120.480 119.800 -0.136 0.000 2.079 550 Q HA -0.172 4.176 4.340 0.012 0.000 0.200 550 Q C 1.746 177.610 176.000 -0.226 0.000 0.974 550 Q CA 1.250 56.957 55.803 -0.160 0.000 0.840 550 Q CB 0.245 28.888 28.738 -0.157 0.000 0.898 550 Q HN 0.212 nan 8.270 nan 0.000 0.430 551 Q N 0.012 119.586 119.800 -0.376 0.000 2.451 551 Q HA -0.020 4.327 4.340 0.012 0.000 0.206 551 Q C 1.657 177.538 176.000 -0.199 0.000 0.947 551 Q CA 0.347 55.935 55.803 -0.360 0.000 0.937 551 Q CB 0.032 28.394 28.738 -0.626 0.000 1.025 551 Q HN 0.370 nan 8.270 nan 0.000 0.511 552 R N 1.081 121.490 120.500 -0.152 0.000 2.120 552 R HA -0.121 4.227 4.340 0.012 0.000 0.234 552 R C 1.106 177.365 176.300 -0.069 0.000 1.123 552 R CA 1.185 57.232 56.100 -0.089 0.000 0.975 552 R CB 0.334 30.595 30.300 -0.065 0.000 0.866 552 R HN 0.299 nan 8.270 nan 0.000 0.446 553 E N -0.044 120.111 120.200 -0.075 0.000 2.250 553 E HA 0.092 4.449 4.350 0.012 0.000 0.192 553 E C 0.285 176.854 176.600 -0.052 0.000 0.986 553 E CA 0.146 56.514 56.400 -0.054 0.000 0.849 553 E CB 0.177 29.848 29.700 -0.049 0.000 0.797 553 E HN 0.271 nan 8.360 nan 0.000 0.482 554 A N 1.829 124.607 122.820 -0.070 0.000 2.584 554 A HA 0.292 4.620 4.320 0.012 0.000 0.239 554 A C 0.392 177.953 177.584 -0.039 0.000 1.043 554 A CA 0.853 52.856 52.037 -0.058 0.000 0.756 554 A CB -0.099 18.854 19.000 -0.078 0.000 0.963 554 A HN 0.201 nan 8.150 nan 0.000 0.511 555 K N 0.000 120.384 120.400 -0.027 0.000 2.780 555 K HA 0.000 4.327 4.320 0.012 0.000 0.191 555 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 555 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 555 K HN 0.000 nan 8.250 nan 0.000 0.543