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 1h2k_1_A DATA FIRST_RESID 15 DATA SEQUENCE EPREEAGALG PAWDESQLRS YSFPTRPIPR LSQSDPRAEE LIENEEPVVL DATA SEQUENCE TDTNLVYPAL KWDLEYLQEN IGNGDFSVYS ASTHKFLYYD EKKMANFQNF DATA SEQUENCE KPRSNREEMK FHEFVEKLQD IQQRGGEERL YLQQTLNDTV GRKIVMDFLG DATA SEQUENCE FNWNWINKQQ GKRGWGQLTS NLLLIGMEGN VTPAHYDEQQ NFFAQIKGYK DATA SEQUENCE RCILFPPDQF ECLYPYPVHH PCDRQSQVDF DNPDYERFPN FQNVVGYETV DATA SEQUENCE VGPGDVLYIP MYWWHHIESL LNGGITITVN FWYKGAPTPX XXEYPLKAHQ DATA SEQUENCE KVAIMRNIEK MLGEALGNPQ EVGPLLNTMI KGRYN 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 15 E HA 0.000 nan 4.350 nan 0.000 0.291 15 E C 0.000 176.503 176.600 -0.162 0.000 1.382 15 E CA 0.000 56.369 56.400 -0.051 0.000 0.976 15 E CB 0.000 29.667 29.700 -0.055 0.000 0.812 16 P HA 0.305 nan 4.420 nan 0.000 0.264 16 P C -0.147 176.868 177.300 -0.475 0.000 1.193 16 P CA -0.253 62.268 63.100 -0.965 0.000 0.763 16 P CB 0.433 31.185 31.700 -1.580 0.000 0.810 17 R N 1.817 122.145 120.500 -0.285 0.000 2.738 17 R HA 0.171 4.511 4.340 0.001 0.000 0.268 17 R C 0.407 176.611 176.300 -0.159 0.000 1.062 17 R CA -0.249 55.780 56.100 -0.119 0.000 1.158 17 R CB 0.400 30.716 30.300 0.026 0.000 1.046 17 R HN 0.467 nan 8.270 nan 0.000 0.493 18 E N 2.239 122.385 120.200 -0.090 0.000 2.197 18 E HA 0.072 4.423 4.350 0.001 0.000 0.281 18 E C -0.493 176.090 176.600 -0.029 0.000 0.995 18 E CA -0.267 56.087 56.400 -0.077 0.000 0.808 18 E CB 1.317 30.980 29.700 -0.062 0.000 1.093 18 E HN 0.403 nan 8.360 nan 0.000 0.394 19 E N 1.099 121.288 120.200 -0.018 0.000 2.360 19 E HA 0.243 4.594 4.350 0.001 0.000 0.269 19 E C -0.209 176.397 176.600 0.010 0.000 1.022 19 E CA -0.334 56.079 56.400 0.021 0.000 0.887 19 E CB 0.988 30.712 29.700 0.040 0.000 0.990 19 E HN 0.468 nan 8.360 nan 0.000 0.426 20 A N 2.205 125.036 122.820 0.017 0.000 2.565 20 A HA 0.325 4.645 4.320 0.001 0.000 0.237 20 A C 1.205 178.793 177.584 0.007 0.000 1.053 20 A CA 0.831 52.873 52.037 0.008 0.000 0.755 20 A CB -0.288 18.718 19.000 0.009 0.000 0.980 20 A HN 0.855 nan 8.150 nan 0.000 0.506 21 G N 0.744 109.544 108.800 0.001 0.000 2.131 21 G HA2 0.217 4.177 3.960 0.001 0.000 0.223 21 G HA3 0.217 4.177 3.960 0.001 0.000 0.223 21 G C 0.913 175.812 174.900 -0.002 0.000 0.990 21 G CA 0.859 45.959 45.100 0.001 0.000 0.671 21 G HN 2.687 nan 8.290 nan 0.000 0.521 22 A N -1.803 121.013 122.820 -0.006 0.000 2.822 22 A HA -0.203 4.117 4.320 0.001 0.000 0.287 22 A C 1.387 178.964 177.584 -0.010 0.000 1.479 22 A CA 1.693 53.724 52.037 -0.012 0.000 0.779 22 A CB -1.809 17.185 19.000 -0.011 0.000 1.022 22 A HN 1.395 nan 8.150 nan 0.000 0.532 23 L N -0.739 120.481 121.223 -0.005 0.000 2.627 23 L HA 0.400 4.740 4.340 0.001 0.000 0.233 23 L C 1.566 178.428 176.870 -0.013 0.000 1.144 23 L CA 0.629 55.468 54.840 -0.000 0.000 0.892 23 L CB -0.741 41.327 42.059 0.015 0.000 1.039 23 L HN 1.530 nan 8.230 nan 0.000 0.442 24 G N 0.793 109.575 108.800 -0.029 0.000 2.725 24 G HA2 -0.192 3.768 3.960 0.001 0.000 0.220 24 G HA3 -0.192 3.768 3.960 0.001 0.000 0.220 24 G C -2.809 172.040 174.900 -0.085 0.000 1.357 24 G CA -0.999 44.069 45.100 -0.053 0.000 0.866 24 G HN 0.040 nan 8.290 nan 0.000 0.548 25 P HA 0.443 nan 4.420 nan 0.000 0.271 25 P C 0.826 177.985 177.300 -0.235 0.000 1.216 25 P CA 0.781 63.740 63.100 -0.234 0.000 0.771 25 P CB 1.074 32.607 31.700 -0.277 0.000 0.864 26 A N 4.399 127.031 122.820 -0.313 0.000 1.972 26 A HA 0.004 4.324 4.320 0.001 0.000 0.219 26 A C 0.688 178.096 177.584 -0.293 0.000 1.169 26 A CA 1.013 52.887 52.037 -0.272 0.000 0.635 26 A CB -0.634 18.242 19.000 -0.206 0.000 0.810 26 A HN 0.763 nan 8.150 nan 0.000 0.446 27 W N -1.595 119.516 121.300 -0.315 0.000 2.923 27 W HA 0.553 5.214 4.660 0.001 0.000 0.373 27 W C -1.825 174.621 176.519 -0.122 0.000 1.205 27 W CA -0.474 56.729 57.345 -0.236 0.000 1.180 27 W CB -0.149 29.132 29.460 -0.297 0.000 1.477 27 W HN 0.272 nan 8.180 nan 0.000 0.581 28 D N -2.719 117.823 120.400 0.238 0.000 2.579 28 D HA 0.436 5.077 4.640 0.001 0.000 0.257 28 D C 0.916 177.401 176.300 0.309 0.000 1.176 28 D CA -0.073 53.996 54.000 0.115 0.000 0.914 28 D CB 1.284 42.086 40.800 0.004 0.000 1.431 28 D HN 0.457 nan 8.370 nan 0.000 0.454 29 E N 0.040 120.362 120.200 0.203 0.000 2.097 29 E HA -0.243 4.107 4.350 0.001 0.000 0.196 29 E C 1.855 178.529 176.600 0.124 0.000 1.000 29 E CA 2.279 58.794 56.400 0.191 0.000 0.804 29 E CB -1.282 28.482 29.700 0.107 0.000 0.740 29 E HN 0.584 nan 8.360 nan 0.000 0.454 30 S N -0.113 115.638 115.700 0.086 0.000 2.500 30 S HA -0.191 4.280 4.470 0.001 0.000 0.239 30 S C 1.901 176.534 174.600 0.055 0.000 0.989 30 S CA 1.371 59.602 58.200 0.052 0.000 0.951 30 S CB -0.147 63.075 63.200 0.036 0.000 0.759 30 S HN 0.690 nan 8.310 nan 0.000 0.523 31 Q N 0.166 120.022 119.800 0.093 0.000 2.425 31 Q HA 0.347 4.687 4.340 0.001 0.000 0.204 31 Q C -0.162 175.869 176.000 0.052 0.000 0.933 31 Q CA 0.099 55.949 55.803 0.078 0.000 0.939 31 Q CB 0.092 28.898 28.738 0.114 0.000 1.044 31 Q HN 0.570 nan 8.270 nan 0.000 0.513 32 L N 1.418 122.671 121.223 0.050 0.000 2.307 32 L HA 0.364 4.704 4.340 0.001 0.000 0.282 32 L C 0.243 177.096 176.870 -0.029 0.000 1.051 32 L CA -0.622 54.234 54.840 0.027 0.000 0.804 32 L CB 1.062 43.146 42.059 0.042 0.000 1.197 32 L HN 0.011 nan 8.230 nan 0.000 0.431 33 R N 1.030 121.495 120.500 -0.059 0.000 2.679 33 R HA 0.246 4.586 4.340 0.001 0.000 0.269 33 R C 0.074 176.073 176.300 -0.502 0.000 1.076 33 R CA -0.294 55.647 56.100 -0.265 0.000 1.160 33 R CB 0.848 30.983 30.300 -0.274 0.000 1.054 33 R HN 0.736 nan 8.270 nan 0.000 0.507 34 S N 1.019 116.373 115.700 -0.577 0.000 2.451 34 S HA 0.513 4.984 4.470 0.001 0.000 0.301 34 S C -1.068 173.152 174.600 -0.635 0.000 1.116 34 S CA -0.685 57.236 58.200 -0.464 0.000 1.093 34 S CB 0.767 63.834 63.200 -0.222 0.000 1.017 34 S HN 0.438 nan 8.310 nan 0.000 0.482 35 Y N 0.543 120.744 120.300 -0.164 0.000 2.665 35 Y HA 0.521 5.071 4.550 0.000 0.000 0.336 35 Y C 1.425 177.124 175.900 -0.335 0.000 1.085 35 Y CA -1.055 56.882 58.100 -0.271 0.000 1.096 35 Y CB 1.599 39.709 38.460 -0.583 0.000 1.301 35 Y HN 0.774 nan 8.280 nan 0.000 0.493 36 S N -0.369 115.303 115.700 -0.046 0.000 2.575 36 S HA 0.182 4.652 4.470 0.001 0.000 0.215 36 S C -0.269 174.328 174.600 -0.006 0.000 0.966 36 S CA -0.077 58.152 58.200 0.047 0.000 0.911 36 S CB -0.906 62.473 63.200 0.297 0.000 0.780 36 S HN 0.385 nan 8.310 nan 0.000 0.514 37 F N 0.754 120.720 119.950 0.027 0.000 2.579 37 F HA 0.912 5.440 4.527 0.000 0.000 0.324 37 F C -2.843 172.955 175.800 -0.004 0.000 1.058 37 F CA -3.100 54.861 58.000 -0.065 0.000 0.944 37 F CB -0.062 38.819 39.000 -0.199 0.000 1.245 37 F HN -0.219 nan 8.300 nan 0.000 0.477 38 P HA 0.468 nan 4.420 nan 0.000 0.278 38 P C -0.992 176.427 177.300 0.198 0.000 1.258 38 P CA -0.287 62.886 63.100 0.122 0.000 0.811 38 P CB 1.778 33.510 31.700 0.052 0.000 1.063 39 T N -1.631 112.985 114.554 0.104 0.000 2.864 39 T HA 0.693 5.043 4.350 0.001 0.000 0.299 39 T C -0.405 174.290 174.700 -0.008 0.000 1.166 39 T CA -0.973 61.156 62.100 0.047 0.000 1.007 39 T CB 1.810 70.743 68.868 0.108 0.000 1.219 39 T HN 0.230 nan 8.240 nan 0.000 0.506 40 R N 0.601 121.058 120.500 -0.072 0.000 2.854 40 R HA 0.712 5.052 4.340 0.001 0.000 0.271 40 R C -2.992 173.352 176.300 0.074 0.000 0.996 40 R CA -2.752 53.336 56.100 -0.020 0.000 0.961 40 R CB 0.753 31.003 30.300 -0.083 0.000 1.182 40 R HN 0.493 nan 8.270 nan 0.000 0.479 41 P HA 0.274 nan 4.420 nan 0.000 0.275 41 P C -0.132 177.285 177.300 0.196 0.000 1.227 41 P CA -0.214 62.973 63.100 0.144 0.000 0.781 41 P CB 0.502 32.274 31.700 0.120 0.000 0.906 42 I N 4.516 125.188 120.570 0.170 0.000 2.474 42 I HA 0.167 4.338 4.170 0.001 0.000 0.287 42 I C -1.790 174.383 176.117 0.095 0.000 1.048 42 I CA -2.067 59.309 61.300 0.127 0.000 1.383 42 I CB 0.356 38.399 38.000 0.073 0.000 1.412 42 I HN 0.205 nan 8.210 nan 0.000 0.531 43 P HA 0.125 nan 4.420 nan 0.000 0.268 43 P C -1.064 176.269 177.300 0.056 0.000 1.204 43 P CA -0.085 63.053 63.100 0.064 0.000 0.768 43 P CB 0.380 32.111 31.700 0.051 0.000 0.842 44 R N 2.982 123.515 120.500 0.056 0.000 2.295 44 R HA 0.638 4.979 4.340 0.001 0.000 0.324 44 R C -0.365 175.953 176.300 0.029 0.000 0.968 44 R CA -0.613 55.515 56.100 0.047 0.000 0.837 44 R CB 0.904 31.239 30.300 0.059 0.000 1.133 44 R HN 0.473 nan 8.270 nan 0.000 0.450 45 L N 0.321 121.553 121.223 0.014 0.000 2.403 45 L HA 0.426 4.767 4.340 0.001 0.000 0.253 45 L C -0.006 176.848 176.870 -0.027 0.000 1.045 45 L CA -1.016 53.824 54.840 0.001 0.000 0.845 45 L CB 2.287 44.352 42.059 0.010 0.000 1.447 45 L HN 0.476 nan 8.230 nan 0.000 0.411 46 S N 0.063 115.742 115.700 -0.035 0.000 2.584 46 S HA 0.031 4.502 4.470 0.001 0.000 0.273 46 S C 0.729 175.291 174.600 -0.064 0.000 1.311 46 S CA -0.243 57.918 58.200 -0.065 0.000 1.034 46 S CB 1.168 64.334 63.200 -0.058 0.000 0.939 46 S HN 0.718 nan 8.310 nan 0.000 0.513 47 Q N 2.965 122.694 119.800 -0.118 0.000 2.234 47 Q HA -0.123 4.217 4.340 0.001 0.000 0.206 47 Q C 1.626 177.616 176.000 -0.016 0.000 0.980 47 Q CA 2.340 58.083 55.803 -0.100 0.000 0.869 47 Q CB -0.594 27.960 28.738 -0.305 0.000 0.912 47 Q HN 0.838 nan 8.270 nan 0.000 0.436 48 S N -0.301 115.375 115.700 -0.041 0.000 2.562 48 S HA -0.010 4.460 4.470 0.001 0.000 0.221 48 S C 0.503 175.096 174.600 -0.012 0.000 0.975 48 S CA 0.034 58.222 58.200 -0.020 0.000 0.918 48 S CB 0.045 63.224 63.200 -0.035 0.000 0.772 48 S HN 0.257 nan 8.310 nan 0.000 0.531 49 D N 2.999 123.392 120.400 -0.012 0.000 2.343 49 D HA 0.251 4.892 4.640 0.001 0.000 0.255 49 D C -1.718 174.583 176.300 0.001 0.000 1.187 49 D CA -2.186 51.811 54.000 -0.006 0.000 0.875 49 D CB 1.565 42.362 40.800 -0.005 0.000 1.136 49 D HN -0.014 nan 8.370 nan 0.000 0.469 50 P HA -0.131 nan 4.420 nan 0.000 0.217 50 P C 1.179 178.479 177.300 0.001 0.000 1.148 50 P CA 1.112 64.210 63.100 -0.003 0.000 0.828 50 P CB 0.251 31.949 31.700 -0.005 0.000 0.783 51 R N -0.638 119.866 120.500 0.007 0.000 2.120 51 R HA -0.059 4.281 4.340 0.001 0.000 0.234 51 R C 2.259 178.569 176.300 0.016 0.000 1.123 51 R CA 1.401 57.509 56.100 0.013 0.000 0.975 51 R CB -0.856 29.454 30.300 0.017 0.000 0.866 51 R HN 0.171 nan 8.270 nan 0.000 0.446 52 A N 0.806 123.637 122.820 0.018 0.000 1.898 52 A HA -0.197 4.124 4.320 0.001 0.000 0.216 52 A C 1.987 179.585 177.584 0.022 0.000 1.181 52 A CA 1.440 53.495 52.037 0.031 0.000 0.620 52 A CB -0.304 18.719 19.000 0.040 0.000 0.819 52 A HN 0.237 nan 8.150 nan 0.000 0.442 53 E N 0.139 120.342 120.200 0.005 0.000 2.077 53 E HA -0.180 4.170 4.350 0.001 0.000 0.193 53 E C 1.892 178.472 176.600 -0.035 0.000 0.989 53 E CA 1.597 57.979 56.400 -0.029 0.000 0.800 53 E CB -0.183 29.493 29.700 -0.041 0.000 0.746 53 E HN 0.725 nan 8.360 nan 0.000 0.452 54 E N -0.133 120.059 120.200 -0.013 0.000 2.085 54 E HA -0.202 4.148 4.350 0.001 0.000 0.194 54 E C 2.140 178.745 176.600 0.008 0.000 0.994 54 E CA 1.197 57.595 56.400 -0.004 0.000 0.801 54 E CB -0.124 29.581 29.700 0.007 0.000 0.743 54 E HN 0.301 nan 8.360 nan 0.000 0.453 55 L N 0.446 121.678 121.223 0.015 0.000 2.027 55 L HA -0.175 4.165 4.340 0.001 0.000 0.206 55 L C 2.424 179.323 176.870 0.049 0.000 1.074 55 L CA 0.944 55.801 54.840 0.030 0.000 0.745 55 L CB -0.320 41.757 42.059 0.030 0.000 0.898 55 L HN 0.149 nan 8.230 nan 0.000 0.433 56 I N -0.341 120.227 120.570 -0.002 0.000 2.226 56 I HA -0.260 3.910 4.170 0.001 0.000 0.245 56 I C 2.601 178.681 176.117 -0.061 0.000 1.100 56 I CA 1.037 62.258 61.300 -0.132 0.000 1.374 56 I CB -0.229 37.584 38.000 -0.312 0.000 1.057 56 I HN 0.244 nan 8.210 nan 0.000 0.413 57 E N 1.551 121.715 120.200 -0.060 0.000 2.118 57 E HA -0.242 4.109 4.350 0.001 0.000 0.195 57 E C 1.525 178.146 176.600 0.035 0.000 0.992 57 E CA 1.618 57.995 56.400 -0.039 0.000 0.804 57 E CB -0.251 29.422 29.700 -0.046 0.000 0.741 57 E HN 0.385 nan 8.360 nan 0.000 0.458 58 N N 0.293 119.026 118.700 0.056 0.000 2.383 58 N HA 0.049 4.789 4.740 0.001 0.000 0.192 58 N C -0.873 174.716 175.510 0.132 0.000 1.141 58 N CA 0.366 53.469 53.050 0.089 0.000 0.851 58 N CB 0.253 38.786 38.487 0.076 0.000 0.976 58 N HN 0.142 nan 8.380 nan 0.000 0.465 59 E N 0.144 120.446 120.200 0.170 0.000 2.271 59 E HA -0.223 4.127 4.350 0.001 0.000 0.223 59 E C -1.022 175.577 176.600 -0.001 0.000 1.223 59 E CA 0.591 57.107 56.400 0.193 0.000 0.704 59 E CB -1.244 28.562 29.700 0.177 0.000 1.194 59 E HN 0.525 nan 8.360 nan 0.000 0.375 60 E N 0.297 120.459 120.200 -0.064 0.000 2.266 60 E HA 0.355 4.705 4.350 0.001 0.000 0.268 60 E C -2.443 173.908 176.600 -0.414 0.000 0.879 60 E CA -2.291 53.877 56.400 -0.388 0.000 0.762 60 E CB 2.090 31.708 29.700 -0.137 0.000 1.199 60 E HN -0.063 nan 8.360 nan 0.000 0.422 61 P HA 0.091 nan 4.420 nan 0.000 0.272 61 P C -0.790 176.412 177.300 -0.165 0.000 1.223 61 P CA -0.169 62.632 63.100 -0.499 0.000 0.784 61 P CB 1.014 32.352 31.700 -0.604 0.000 0.923 62 V N 2.846 122.760 119.914 0.001 0.000 3.000 62 V HA 0.241 4.361 4.120 0.001 0.000 0.300 62 V C -1.154 174.996 176.094 0.093 0.000 1.251 62 V CA -0.846 61.487 62.300 0.055 0.000 0.972 62 V CB 2.623 34.501 31.823 0.092 0.000 1.065 62 V HN 0.187 nan 8.190 nan 0.000 0.431 63 V N 7.271 127.225 119.914 0.066 0.000 2.383 63 V HA 0.467 4.587 4.120 0.001 0.000 0.275 63 V C 0.035 176.153 176.094 0.040 0.000 1.036 63 V CA -0.369 61.971 62.300 0.068 0.000 0.889 63 V CB 1.293 33.154 31.823 0.063 0.000 0.985 63 V HN 0.672 nan 8.190 nan 0.000 0.459 64 L N 4.974 126.205 121.223 0.012 0.000 2.275 64 L HA 0.387 4.727 4.340 0.001 0.000 0.288 64 L C 1.374 178.170 176.870 -0.123 0.000 1.046 64 L CA -0.259 54.534 54.840 -0.078 0.000 0.805 64 L CB 1.708 43.666 42.059 -0.167 0.000 1.193 64 L HN 0.829 nan 8.230 nan 0.000 0.426 65 T N -3.347 111.137 114.554 -0.115 0.000 3.044 65 T HA 0.022 4.373 4.350 0.001 0.000 0.250 65 T C 0.469 175.075 174.700 -0.157 0.000 1.081 65 T CA 0.247 62.285 62.100 -0.103 0.000 1.040 65 T CB -0.088 68.747 68.868 -0.055 0.000 0.962 65 T HN 0.668 nan 8.240 nan 0.000 0.506 66 D N 1.009 121.274 120.400 -0.225 0.000 2.908 66 D HA 0.100 4.741 4.640 0.001 0.000 0.361 66 D C 1.221 177.288 176.300 -0.389 0.000 1.416 66 D CA -0.017 53.830 54.000 -0.254 0.000 0.796 66 D CB -0.268 40.417 40.800 -0.191 0.000 1.185 66 D HN 0.357 nan 8.370 nan 0.000 0.451 67 T N -3.388 110.840 114.554 -0.543 0.000 3.023 67 T HA -0.080 4.271 4.350 0.001 0.000 0.266 67 T C 0.997 175.341 174.700 -0.594 0.000 1.093 67 T CA 0.215 61.814 62.100 -0.835 0.000 1.129 67 T CB -0.455 67.650 68.868 -1.273 0.000 0.899 67 T HN 0.152 nan 8.240 nan 0.000 0.491 68 N N 0.380 118.829 118.700 -0.418 0.000 2.714 68 N HA -0.152 4.588 4.740 0.001 0.000 0.250 68 N C 0.673 175.987 175.510 -0.327 0.000 1.117 68 N CA 0.775 53.648 53.050 -0.295 0.000 0.719 68 N CB -1.408 36.914 38.487 -0.275 0.000 1.081 68 N HN 0.381 nan 8.380 nan 0.000 0.557 69 L N 0.963 121.903 121.223 -0.472 0.000 2.012 69 L HA -0.121 4.219 4.340 0.001 0.000 0.210 69 L C 1.719 178.221 176.870 -0.613 0.000 1.073 69 L CA 2.263 56.771 54.840 -0.554 0.000 0.748 69 L CB -0.102 41.555 42.059 -0.669 0.000 0.891 69 L HN 0.279 nan 8.230 nan 0.000 0.431 70 V N -3.955 115.596 119.914 -0.605 0.000 2.854 70 V HA 0.145 4.266 4.120 0.001 0.000 0.366 70 V C 1.469 177.309 176.094 -0.424 0.000 1.322 70 V CA -0.309 61.495 62.300 -0.827 0.000 1.243 70 V CB -1.388 29.827 31.823 -1.013 0.000 1.337 70 V HN 0.454 nan 8.190 nan 0.000 0.585 71 Y N 3.025 123.127 120.300 -0.330 0.000 2.062 71 Y HA -0.114 4.435 4.550 -0.002 0.000 0.276 71 Y C -0.650 175.133 175.900 -0.195 0.000 1.189 71 Y CA 2.740 60.701 58.100 -0.232 0.000 1.130 71 Y CB -1.507 36.850 38.460 -0.172 0.000 0.959 71 Y HN 0.413 nan 8.280 nan 0.000 0.499 72 P HA -0.081 nan 4.420 nan 0.000 0.222 72 P C 1.000 178.022 177.300 -0.464 0.000 1.147 72 P CA 2.068 64.945 63.100 -0.372 0.000 0.790 72 P CB -0.301 31.407 31.700 0.013 0.000 0.780 73 A N -0.981 121.453 122.820 -0.645 0.000 2.218 73 A HA 0.047 4.367 4.320 0.001 0.000 0.209 73 A C 1.897 178.938 177.584 -0.906 0.000 1.168 73 A CA 0.314 51.492 52.037 -1.431 0.000 0.804 73 A CB -1.244 16.745 19.000 -1.685 0.000 0.834 73 A HN 0.119 nan 8.150 nan 0.000 0.482 74 L N -0.211 120.665 121.223 -0.578 0.000 2.353 74 L HA -0.168 4.172 4.340 0.001 0.000 0.220 74 L C 2.349 179.063 176.870 -0.260 0.000 1.133 74 L CA 1.699 56.319 54.840 -0.367 0.000 0.798 74 L CB -0.294 41.577 42.059 -0.313 0.000 0.922 74 L HN 0.614 nan 8.230 nan 0.000 0.445 75 K N -1.850 118.371 120.400 -0.298 0.000 2.393 75 K HA -0.043 4.277 4.320 0.001 0.000 0.193 75 K C -0.028 176.519 176.600 -0.088 0.000 1.026 75 K CA -0.411 55.753 56.287 -0.205 0.000 1.064 75 K CB -0.017 32.312 32.500 -0.286 0.000 0.833 75 K HN -0.049 nan 8.250 nan 0.000 0.521 76 W N 4.086 125.237 121.300 -0.249 0.000 2.223 76 W HA 0.067 4.728 4.660 0.000 0.000 0.334 76 W C 0.175 176.690 176.519 -0.007 0.000 1.334 76 W CA -0.428 56.851 57.345 -0.110 0.000 1.246 76 W CB 0.163 29.633 29.460 0.017 0.000 1.184 76 W HN 0.375 nan 8.180 nan 0.000 0.563 77 D N -0.288 120.277 120.400 0.275 0.000 2.677 77 D HA 0.206 4.847 4.640 0.001 0.000 0.298 77 D C 0.537 176.962 176.300 0.209 0.000 1.250 77 D CA -0.778 53.345 54.000 0.205 0.000 0.888 77 D CB 0.416 41.301 40.800 0.140 0.000 1.397 77 D HN 0.176 nan 8.370 nan 0.000 0.461 78 L N -0.356 120.982 121.223 0.192 0.000 2.042 78 L HA -0.111 4.229 4.340 0.001 0.000 0.210 78 L C 2.420 179.407 176.870 0.196 0.000 1.076 78 L CA 1.683 56.666 54.840 0.239 0.000 0.749 78 L CB -0.371 41.774 42.059 0.144 0.000 0.893 78 L HN 0.616 nan 8.230 nan 0.000 0.432 79 E N -0.160 120.122 120.200 0.136 0.000 2.031 79 E HA -0.294 4.056 4.350 0.001 0.000 0.193 79 E C 2.254 178.902 176.600 0.081 0.000 0.994 79 E CA 1.533 57.993 56.400 0.100 0.000 0.800 79 E CB -0.246 29.508 29.700 0.089 0.000 0.752 79 E HN 0.439 nan 8.360 nan 0.000 0.447 80 Y N 1.068 121.359 120.300 -0.015 0.000 2.181 80 Y HA -0.191 4.360 4.550 0.002 0.000 0.288 80 Y C 1.967 177.746 175.900 -0.201 0.000 1.146 80 Y CA 1.632 59.692 58.100 -0.067 0.000 1.164 80 Y CB -0.085 38.365 38.460 -0.017 0.000 0.982 80 Y HN 0.048 nan 8.280 nan 0.000 0.515 81 L N -0.094 121.025 121.223 -0.173 0.000 2.056 81 L HA -0.220 4.121 4.340 0.001 0.000 0.207 81 L C 2.630 179.098 176.870 -0.671 0.000 1.078 81 L CA 1.753 56.237 54.840 -0.592 0.000 0.749 81 L CB -0.703 40.929 42.059 -0.711 0.000 0.901 81 L HN 0.275 nan 8.230 nan 0.000 0.433 82 Q N 0.489 120.128 119.800 -0.268 0.000 2.096 82 Q HA -0.295 4.045 4.340 0.001 0.000 0.204 82 Q C 2.048 177.968 176.000 -0.133 0.000 0.982 82 Q CA 2.051 57.840 55.803 -0.022 0.000 0.850 82 Q CB 0.029 28.878 28.738 0.185 0.000 0.901 82 Q HN 0.317 nan 8.270 nan 0.000 0.422 83 E N -0.109 119.978 120.200 -0.188 0.000 2.208 83 E HA -0.110 4.241 4.350 0.001 0.000 0.193 83 E C 0.828 177.260 176.600 -0.280 0.000 0.988 83 E CA 1.378 57.657 56.400 -0.201 0.000 0.828 83 E CB 0.216 29.800 29.700 -0.194 0.000 0.763 83 E HN 0.433 nan 8.360 nan 0.000 0.478 84 N N -0.749 117.695 118.700 -0.426 0.000 2.193 84 N HA 0.095 4.835 4.740 0.001 0.000 0.210 84 N C 0.860 176.154 175.510 -0.360 0.000 1.215 84 N CA -0.003 52.790 53.050 -0.427 0.000 0.901 84 N CB 0.509 38.593 38.487 -0.671 0.000 1.060 84 N HN 0.177 nan 8.380 nan 0.000 0.508 85 I N 0.994 121.318 120.570 -0.410 0.000 3.735 85 I HA 0.090 4.260 4.170 0.001 0.000 0.310 85 I C 0.688 176.742 176.117 -0.105 0.000 1.270 85 I CA 0.206 61.311 61.300 -0.325 0.000 1.207 85 I CB -0.345 37.326 38.000 -0.549 0.000 1.013 85 I HN 0.101 nan 8.210 nan 0.000 0.452 86 G N 0.286 109.034 108.800 -0.086 0.000 2.698 86 G HA2 -0.297 3.663 3.960 0.001 0.000 0.225 86 G HA3 -0.297 3.663 3.960 0.001 0.000 0.225 86 G C 0.032 174.981 174.900 0.083 0.000 1.345 86 G CA -0.042 45.053 45.100 -0.009 0.000 0.871 86 G HN 0.322 nan 8.290 nan 0.000 0.540 87 N N -0.046 118.699 118.700 0.076 0.000 2.282 87 N HA 0.642 5.383 4.740 0.001 0.000 0.240 87 N C 1.096 176.668 175.510 0.103 0.000 1.182 87 N CA 1.182 54.300 53.050 0.113 0.000 0.874 87 N CB 0.825 39.350 38.487 0.062 0.000 1.126 87 N HN 1.828 nan 8.380 nan 0.000 0.516 88 G N -0.467 108.379 108.800 0.077 0.000 2.634 88 G HA2 0.392 4.352 3.960 0.001 0.000 0.255 88 G HA3 0.392 4.352 3.960 0.001 0.000 0.255 88 G C -0.777 174.107 174.900 -0.026 0.000 1.205 88 G CA -0.091 44.980 45.100 -0.048 0.000 0.884 88 G HN 0.351 nan 8.290 nan 0.000 0.549 89 D N -0.547 119.775 120.400 -0.130 0.000 2.302 89 D HA 0.429 5.070 4.640 0.001 0.000 0.248 89 D C -0.610 175.533 176.300 -0.261 0.000 1.094 89 D CA 0.470 54.429 54.000 -0.068 0.000 0.897 89 D CB 1.133 41.890 40.800 -0.072 0.000 1.200 89 D HN 0.052 nan 8.370 nan 0.000 0.429 90 F N 0.264 120.197 119.950 -0.029 0.000 2.507 90 F HA 0.252 4.780 4.527 0.001 0.000 0.325 90 F C 0.617 176.345 175.800 -0.120 0.000 1.116 90 F CA -0.827 57.136 58.000 -0.061 0.000 0.930 90 F CB 1.528 40.498 39.000 -0.050 0.000 1.146 90 F HN -0.014 nan 8.300 nan 0.000 0.447 91 S N 2.463 118.160 115.700 -0.005 0.000 2.481 91 S HA 0.520 4.991 4.470 0.001 0.000 0.276 91 S C -0.423 174.075 174.600 -0.170 0.000 1.247 91 S CA -0.579 57.542 58.200 -0.131 0.000 1.053 91 S CB 0.683 63.789 63.200 -0.156 0.000 0.925 91 S HN 0.327 nan 8.310 nan 0.000 0.491 92 V N 4.568 124.341 119.914 -0.235 0.000 2.531 92 V HA 0.375 4.495 4.120 0.001 0.000 0.301 92 V C -1.097 174.879 176.094 -0.197 0.000 1.034 92 V CA -0.831 61.371 62.300 -0.165 0.000 0.865 92 V CB 0.932 32.713 31.823 -0.069 0.000 0.995 92 V HN 0.773 nan 8.190 nan 0.000 0.424 93 Y N 1.977 122.341 120.300 0.106 0.000 2.310 93 Y HA 0.593 5.144 4.550 0.000 0.000 0.326 93 Y C 0.756 176.885 175.900 0.382 0.000 1.151 93 Y CA 0.071 58.316 58.100 0.243 0.000 1.195 93 Y CB 1.941 40.593 38.460 0.322 0.000 1.210 93 Y HN 0.597 nan 8.280 nan 0.000 0.483 94 S N 1.856 117.852 115.700 0.495 0.000 2.500 94 S HA 0.911 5.381 4.470 0.001 0.000 0.301 94 S C -1.119 173.649 174.600 0.281 0.000 1.092 94 S CA -0.355 58.073 58.200 0.380 0.000 1.030 94 S CB 0.643 63.966 63.200 0.204 0.000 1.031 94 S HN 0.848 nan 8.310 nan 0.000 0.483 95 A N 2.306 125.223 122.820 0.162 0.000 2.572 95 A HA 0.733 5.054 4.320 0.001 0.000 0.295 95 A C 0.255 177.800 177.584 -0.064 0.000 1.072 95 A CA -0.422 51.544 52.037 -0.118 0.000 0.691 95 A CB 1.412 19.982 19.000 -0.717 0.000 1.291 95 A HN 0.797 nan 8.150 nan 0.000 0.404 96 S N -0.341 115.308 115.700 -0.086 0.000 2.556 96 S HA 0.234 4.704 4.470 0.001 0.000 0.216 96 S C 0.748 175.321 174.600 -0.045 0.000 0.970 96 S CA 1.062 59.239 58.200 -0.038 0.000 0.912 96 S CB -0.268 62.913 63.200 -0.031 0.000 0.790 96 S HN 1.215 nan 8.310 nan 0.000 0.504 97 T N -0.163 114.316 114.554 -0.125 0.000 2.926 97 T HA 0.329 4.679 4.350 0.001 0.000 0.289 97 T C 1.077 175.697 174.700 -0.134 0.000 1.054 97 T CA -0.581 61.450 62.100 -0.114 0.000 1.015 97 T CB 1.021 69.766 68.868 -0.205 0.000 1.167 97 T HN 0.435 nan 8.240 nan 0.000 0.526 98 H N 1.165 120.234 119.070 -0.001 0.000 2.524 98 H HA 0.246 4.802 4.556 0.001 0.000 0.282 98 H C 0.008 175.404 175.328 0.112 0.000 1.016 98 H CA 0.164 56.268 56.048 0.093 0.000 1.270 98 H CB 0.019 29.862 29.762 0.135 0.000 1.394 98 H HN 0.355 nan 8.280 nan 0.000 0.568 99 K N 1.089 121.242 120.400 -0.412 0.000 2.284 99 K HA 0.158 4.479 4.320 0.001 0.000 0.287 99 K C -1.200 175.288 176.600 -0.187 0.000 1.081 99 K CA -0.507 55.658 56.287 -0.203 0.000 0.910 99 K CB 0.523 32.864 32.500 -0.264 0.000 1.088 99 K HN 0.029 nan 8.250 nan 0.000 0.478 100 F N 3.905 123.892 119.950 0.062 0.000 2.395 100 F HA 0.141 4.668 4.527 0.001 0.000 0.347 100 F C 0.187 175.982 175.800 -0.008 0.000 1.157 100 F CA -0.960 57.071 58.000 0.052 0.000 1.272 100 F CB 0.163 39.233 39.000 0.116 0.000 1.607 100 F HN 0.344 nan 8.300 nan 0.000 0.571 101 L N 3.285 124.570 121.223 0.103 0.000 2.534 101 L HA 0.056 4.396 4.340 0.001 0.000 0.271 101 L C -0.309 176.622 176.870 0.102 0.000 1.178 101 L CA -0.128 54.771 54.840 0.098 0.000 0.907 101 L CB -0.309 41.814 42.059 0.106 0.000 1.164 101 L HN 0.412 nan 8.230 nan 0.000 0.482 102 Y N 6.459 126.692 120.300 -0.112 0.000 2.411 102 Y HA 0.379 4.930 4.550 0.001 0.000 0.333 102 Y C -0.746 175.100 175.900 -0.090 0.000 1.186 102 Y CA -0.036 57.926 58.100 -0.231 0.000 1.381 102 Y CB 0.327 38.572 38.460 -0.358 0.000 1.273 102 Y HN 0.608 nan 8.280 nan 0.000 0.546 103 Y N 2.263 121.867 120.300 -1.159 0.000 2.534 103 Y HA 0.425 4.976 4.550 0.001 0.000 0.345 103 Y C -1.601 173.719 175.900 -0.967 0.000 1.031 103 Y CA -1.877 55.721 58.100 -0.836 0.000 1.022 103 Y CB 1.004 39.254 38.460 -0.351 0.000 1.292 103 Y HN 0.509 nan 8.280 nan 0.000 0.459 104 D N 2.328 122.464 120.400 -0.440 0.000 2.396 104 D HA 0.185 4.825 4.640 0.001 0.000 0.225 104 D C 0.364 176.614 176.300 -0.084 0.000 1.121 104 D CA -0.082 53.769 54.000 -0.248 0.000 0.853 104 D CB 1.251 41.991 40.800 -0.099 0.000 1.043 104 D HN 0.851 nan 8.370 nan 0.000 0.500 105 E N 1.390 121.565 120.200 -0.042 0.000 2.160 105 E HA -0.172 4.179 4.350 0.001 0.000 0.195 105 E C 1.563 178.184 176.600 0.034 0.000 0.991 105 E CA 0.969 57.408 56.400 0.064 0.000 0.810 105 E CB 0.337 30.072 29.700 0.058 0.000 0.742 105 E HN 0.241 nan 8.360 nan 0.000 0.466 106 K N 0.462 120.867 120.400 0.008 0.000 2.283 106 K HA -0.065 4.255 4.320 0.001 0.000 0.202 106 K C 1.655 178.271 176.600 0.026 0.000 1.048 106 K CA 0.881 57.178 56.287 0.016 0.000 0.948 106 K CB -0.110 32.396 32.500 0.010 0.000 0.742 106 K HN 0.182 nan 8.250 nan 0.000 0.458 107 K N -0.358 120.047 120.400 0.008 0.000 2.374 107 K HA 0.290 4.610 4.320 0.001 0.000 0.196 107 K C 1.819 178.444 176.600 0.042 0.000 1.023 107 K CA 0.084 56.386 56.287 0.025 0.000 1.103 107 K CB 0.084 32.560 32.500 -0.039 0.000 0.848 107 K HN 0.183 nan 8.250 nan 0.000 0.528 108 M N 0.182 119.802 119.600 0.034 0.000 2.213 108 M HA -0.128 4.352 4.480 0.001 0.000 0.263 108 M C 2.294 178.653 176.300 0.099 0.000 1.062 108 M CA 1.379 56.721 55.300 0.069 0.000 1.105 108 M CB -0.276 32.377 32.600 0.088 0.000 1.385 108 M HN 0.199 nan 8.290 nan 0.000 0.417 109 A N 0.902 123.767 122.820 0.075 0.000 1.940 109 A HA -0.159 4.162 4.320 0.001 0.000 0.219 109 A C 1.742 179.357 177.584 0.052 0.000 1.176 109 A CA 1.706 53.775 52.037 0.054 0.000 0.631 109 A CB -0.668 18.354 19.000 0.036 0.000 0.814 109 A HN 0.485 nan 8.150 nan 0.000 0.446 110 N N -1.447 117.309 118.700 0.094 0.000 2.521 110 N HA 0.064 4.805 4.740 0.001 0.000 0.188 110 N C -0.782 174.654 175.510 -0.124 0.000 1.146 110 N CA 0.595 53.659 53.050 0.024 0.000 0.893 110 N CB -0.007 38.545 38.487 0.109 0.000 0.975 110 N HN 0.421 nan 8.380 nan 0.000 0.451 111 F N 0.791 120.730 119.950 -0.018 0.000 2.646 111 F HA 0.289 4.817 4.527 0.001 0.000 0.336 111 F C 1.065 176.883 175.800 0.031 0.000 1.437 111 F CA -0.683 57.316 58.000 -0.001 0.000 1.142 111 F CB 0.860 39.804 39.000 -0.093 0.000 1.530 111 F HN -0.280 nan 8.300 nan 0.000 0.591 112 Q N -0.007 119.852 119.800 0.099 0.000 2.248 112 Q HA -0.161 4.180 4.340 0.001 0.000 0.208 112 Q C 1.083 177.135 176.000 0.087 0.000 0.984 112 Q CA 1.228 57.074 55.803 0.072 0.000 0.875 112 Q CB -0.046 28.706 28.738 0.023 0.000 0.910 112 Q HN 0.466 nan 8.270 nan 0.000 0.433 113 N N -0.169 118.607 118.700 0.127 0.000 2.398 113 N HA -0.012 4.728 4.740 0.001 0.000 0.188 113 N C -0.252 175.355 175.510 0.162 0.000 1.122 113 N CA -0.023 53.098 53.050 0.120 0.000 0.866 113 N CB -0.064 38.497 38.487 0.123 0.000 0.970 113 N HN 0.120 nan 8.380 nan 0.000 0.462 114 F N 2.454 122.434 119.950 0.050 0.000 2.438 114 F HA 0.394 4.922 4.527 0.001 0.000 0.356 114 F C 0.388 176.134 175.800 -0.089 0.000 1.099 114 F CA -0.817 57.174 58.000 -0.015 0.000 1.185 114 F CB 0.275 39.191 39.000 -0.139 0.000 1.115 114 F HN -0.192 nan 8.300 nan 0.000 0.526 115 K N 7.236 127.120 120.400 -0.860 0.000 2.464 115 K HA 0.546 4.866 4.320 0.001 0.000 0.252 115 K C -2.992 172.978 176.600 -1.050 0.000 1.000 115 K CA -1.841 54.009 56.287 -0.729 0.000 0.951 115 K CB -0.130 32.156 32.500 -0.357 0.000 1.183 115 K HN 0.527 nan 8.250 nan 0.000 0.445 116 P HA 0.249 nan 4.420 nan 0.000 0.271 116 P C 0.925 177.941 177.300 -0.475 0.000 1.216 116 P CA -0.204 62.324 63.100 -0.953 0.000 0.771 116 P CB 1.321 32.381 31.700 -1.067 0.000 0.864 117 R N 0.973 121.285 120.500 -0.314 0.000 2.275 117 R HA 0.132 4.473 4.340 0.001 0.000 0.199 117 R C 1.163 177.395 176.300 -0.114 0.000 0.989 117 R CA 1.159 57.147 56.100 -0.187 0.000 1.016 117 R CB -0.973 29.232 30.300 -0.157 0.000 0.918 117 R HN 0.741 nan 8.270 nan 0.000 0.473 118 S N -0.058 115.631 115.700 -0.019 0.000 2.568 118 S HA 0.666 5.137 4.470 0.001 0.000 0.293 118 S C -1.174 173.606 174.600 0.301 0.000 1.089 118 S CA -0.995 57.296 58.200 0.151 0.000 0.945 118 S CB 1.821 65.167 63.200 0.243 0.000 1.077 118 S HN 0.371 nan 8.310 nan 0.000 0.485 119 N N 1.105 119.986 118.700 0.302 0.000 2.269 119 N HA 0.386 5.127 4.740 0.001 0.000 0.304 119 N C -1.129 174.503 175.510 0.204 0.000 1.072 119 N CA -0.678 52.527 53.050 0.259 0.000 0.802 119 N CB 2.133 40.691 38.487 0.118 0.000 1.348 119 N HN 0.670 nan 8.380 nan 0.000 0.484 120 R N 0.877 121.413 120.500 0.060 0.000 2.297 120 R HA 0.247 4.587 4.340 0.001 0.000 0.308 120 R C -0.713 175.493 176.300 -0.157 0.000 1.029 120 R CA -0.266 55.655 56.100 -0.298 0.000 0.929 120 R CB 0.897 30.975 30.300 -0.370 0.000 1.046 120 R HN 0.681 nan 8.270 nan 0.000 0.461 121 E N 2.599 122.692 120.200 -0.180 0.000 2.272 121 E HA 0.171 4.522 4.350 0.001 0.000 0.269 121 E C -1.291 175.250 176.600 -0.100 0.000 0.877 121 E CA -0.741 55.605 56.400 -0.090 0.000 0.755 121 E CB 1.434 31.113 29.700 -0.035 0.000 1.192 121 E HN 0.424 nan 8.360 nan 0.000 0.422 122 E N 4.811 124.972 120.200 -0.064 0.000 2.174 122 E HA 0.365 4.716 4.350 0.001 0.000 0.282 122 E C -0.181 176.415 176.600 -0.007 0.000 0.992 122 E CA -0.262 56.112 56.400 -0.043 0.000 0.803 122 E CB 1.395 31.069 29.700 -0.043 0.000 1.090 122 E HN 0.613 nan 8.360 nan 0.000 0.396 123 M N -0.108 119.511 119.600 0.031 0.000 2.721 123 M HA 0.547 5.027 4.480 0.001 0.000 0.271 123 M C -0.839 175.536 176.300 0.124 0.000 1.259 123 M CA -1.192 54.131 55.300 0.040 0.000 0.835 123 M CB 1.879 34.478 32.600 -0.001 0.000 1.689 123 M HN -0.160 nan 8.290 nan 0.000 0.470 124 K N 0.586 121.036 120.400 0.083 0.000 2.126 124 K HA 0.277 4.598 4.320 0.001 0.000 0.257 124 K C 0.289 176.960 176.600 0.118 0.000 1.007 124 K CA -0.230 56.169 56.287 0.187 0.000 0.928 124 K CB 0.790 33.405 32.500 0.192 0.000 1.013 124 K HN 0.755 nan 8.250 nan 0.000 0.473 125 F N 1.925 121.895 119.950 0.034 0.000 2.126 125 F HA -0.262 4.266 4.527 0.001 0.000 0.299 125 F C 2.474 178.259 175.800 -0.024 0.000 1.096 125 F CA 2.272 60.162 58.000 -0.184 0.000 1.255 125 F CB -0.209 38.563 39.000 -0.380 0.000 0.997 125 F HN 0.836 nan 8.300 nan 0.000 0.479 126 H N -1.452 117.699 119.070 0.136 0.000 2.457 126 H HA -0.045 4.511 4.556 0.000 0.000 0.294 126 H C 1.743 177.059 175.328 -0.019 0.000 1.064 126 H CA 1.746 57.826 56.048 0.054 0.000 1.330 126 H CB -0.759 29.040 29.762 0.060 0.000 1.395 126 H HN 0.415 nan 8.280 nan 0.000 0.541 127 E N -0.185 119.599 120.200 -0.694 0.000 2.107 127 E HA -0.095 4.256 4.350 0.001 0.000 0.191 127 E C 1.525 177.994 176.600 -0.219 0.000 0.982 127 E CA 0.821 56.932 56.400 -0.482 0.000 0.809 127 E CB -0.172 29.291 29.700 -0.396 0.000 0.756 127 E HN 0.508 nan 8.360 nan 0.000 0.459 128 F N 1.618 121.354 119.950 -0.358 0.000 2.102 128 F HA -0.189 4.338 4.527 0.000 0.000 0.298 128 F C 2.012 177.620 175.800 -0.321 0.000 1.105 128 F CA 1.027 58.812 58.000 -0.359 0.000 1.239 128 F CB -0.474 38.187 39.000 -0.567 0.000 0.991 128 F HN -0.232 nan 8.300 nan 0.000 0.474 129 V N 0.823 120.374 119.914 -0.606 0.000 2.343 129 V HA -0.297 3.823 4.120 0.001 0.000 0.247 129 V C 2.327 178.210 176.094 -0.353 0.000 1.051 129 V CA 2.354 64.317 62.300 -0.562 0.000 1.036 129 V CB -0.813 30.864 31.823 -0.243 0.000 0.654 129 V HN 0.356 nan 8.190 nan 0.000 0.451 130 E N -0.232 119.835 120.200 -0.221 0.000 2.051 130 E HA -0.225 4.126 4.350 0.001 0.000 0.192 130 E C 2.382 178.891 176.600 -0.153 0.000 0.991 130 E CA 1.181 57.500 56.400 -0.135 0.000 0.799 130 E CB -0.188 29.467 29.700 -0.075 0.000 0.748 130 E HN 0.452 nan 8.360 nan 0.000 0.449 131 K N 0.604 120.897 120.400 -0.179 0.000 2.032 131 K HA -0.165 4.155 4.320 0.001 0.000 0.209 131 K C 2.235 178.735 176.600 -0.167 0.000 1.048 131 K CA 1.023 57.229 56.287 -0.135 0.000 0.927 131 K CB -0.264 32.183 32.500 -0.090 0.000 0.712 131 K HN 0.165 nan 8.250 nan 0.000 0.441 132 L N 0.751 121.786 121.223 -0.313 0.000 2.042 132 L HA -0.295 4.045 4.340 0.001 0.000 0.210 132 L C 3.109 179.877 176.870 -0.171 0.000 1.076 132 L CA 2.015 56.684 54.840 -0.286 0.000 0.749 132 L CB -0.961 40.808 42.059 -0.482 0.000 0.893 132 L HN 0.371 nan 8.230 nan 0.000 0.432 133 Q N -0.295 119.407 119.800 -0.163 0.000 2.050 133 Q HA -0.303 4.038 4.340 0.001 0.000 0.202 133 Q C 1.895 177.856 176.000 -0.064 0.000 0.980 133 Q CA 2.024 57.768 55.803 -0.097 0.000 0.840 133 Q CB -0.946 27.742 28.738 -0.084 0.000 0.898 133 Q HN 0.502 nan 8.270 nan 0.000 0.424 134 D N 0.048 120.410 120.400 -0.063 0.000 2.144 134 D HA -0.089 4.551 4.640 0.001 0.000 0.199 134 D C 1.787 178.071 176.300 -0.028 0.000 0.984 134 D CA 1.237 55.214 54.000 -0.038 0.000 0.834 134 D CB -0.191 40.589 40.800 -0.034 0.000 0.955 134 D HN 0.612 nan 8.370 nan 0.000 0.465 135 I N 0.487 121.038 120.570 -0.032 0.000 2.202 135 I HA -0.292 3.879 4.170 0.001 0.000 0.242 135 I C 3.040 179.151 176.117 -0.011 0.000 1.091 135 I CA 1.628 62.920 61.300 -0.014 0.000 1.368 135 I CB -0.777 37.218 38.000 -0.008 0.000 1.058 135 I HN 0.090 nan 8.210 nan 0.000 0.410 136 Q N 0.660 120.447 119.800 -0.023 0.000 2.014 136 Q HA -0.344 3.997 4.340 0.001 0.000 0.207 136 Q C 2.338 178.332 176.000 -0.010 0.000 0.993 136 Q CA 3.040 58.834 55.803 -0.016 0.000 0.850 136 Q CB -1.688 27.035 28.738 -0.025 0.000 0.916 136 Q HN 0.660 nan 8.270 nan 0.000 0.417 137 Q N 1.012 120.803 119.800 -0.014 0.000 2.084 137 Q HA -0.164 4.176 4.340 0.001 0.000 0.202 137 Q C 2.029 178.027 176.000 -0.004 0.000 0.978 137 Q CA 2.011 57.809 55.803 -0.009 0.000 0.844 137 Q CB -0.647 28.084 28.738 -0.012 0.000 0.898 137 Q HN 0.942 nan 8.270 nan 0.000 0.426 138 R N -0.432 120.065 120.500 -0.004 0.000 2.325 138 R HA 0.322 4.663 4.340 0.001 0.000 0.214 138 R C 1.295 177.597 176.300 0.004 0.000 0.961 138 R CA 0.536 56.636 56.100 -0.000 0.000 1.086 138 R CB -0.748 29.552 30.300 -0.000 0.000 1.037 138 R HN 0.648 nan 8.270 nan 0.000 0.493 139 G N 0.853 109.655 108.800 0.005 0.000 2.361 139 G HA2 -0.307 3.653 3.960 0.001 0.000 0.294 139 G HA3 -0.307 3.653 3.960 0.001 0.000 0.294 139 G C 0.394 175.303 174.900 0.013 0.000 1.004 139 G CA 0.312 45.418 45.100 0.009 0.000 0.870 139 G HN 0.695 nan 8.290 nan 0.000 0.510 140 G N -1.334 107.475 108.800 0.014 0.000 2.594 140 G HA2 0.470 4.430 3.960 0.001 0.000 0.243 140 G HA3 0.470 4.430 3.960 0.001 0.000 0.243 140 G C 0.669 175.587 174.900 0.029 0.000 1.229 140 G CA -0.166 44.946 45.100 0.020 0.000 0.843 140 G HN 0.203 nan 8.290 nan 0.000 0.578 141 E N -0.348 119.872 120.200 0.034 0.000 2.472 141 E HA 0.018 4.368 4.350 0.001 0.000 0.196 141 E C 0.982 177.618 176.600 0.060 0.000 1.033 141 E CA -0.089 56.338 56.400 0.045 0.000 0.886 141 E CB 0.236 29.960 29.700 0.040 0.000 0.944 141 E HN 0.728 nan 8.360 nan 0.000 0.492 142 E N 1.303 121.538 120.200 0.057 0.000 2.437 142 E HA 0.002 4.352 4.350 0.001 0.000 0.263 142 E C -0.305 176.366 176.600 0.118 0.000 1.030 142 E CA 0.331 56.778 56.400 0.078 0.000 0.934 142 E CB 0.586 30.327 29.700 0.069 0.000 0.943 142 E HN -0.083 nan 8.360 nan 0.000 0.444 143 R N 3.147 123.757 120.500 0.183 0.000 2.686 143 R HA 0.511 4.851 4.340 0.001 0.000 0.286 143 R C -0.863 175.698 176.300 0.434 0.000 0.969 143 R CA -0.765 55.514 56.100 0.298 0.000 0.898 143 R CB 1.313 31.854 30.300 0.401 0.000 1.183 143 R HN 0.443 nan 8.270 nan 0.000 0.456 144 L N 1.984 123.415 121.223 0.345 0.000 2.341 144 L HA 0.548 4.888 4.340 0.001 0.000 0.267 144 L C -1.323 175.632 176.870 0.143 0.000 1.009 144 L CA -1.086 53.954 54.840 0.334 0.000 0.819 144 L CB 1.646 43.902 42.059 0.328 0.000 1.323 144 L HN 0.504 nan 8.230 nan 0.000 0.425 145 Y N 2.882 123.121 120.300 -0.102 0.000 2.317 145 Y HA 0.375 4.926 4.550 0.001 0.000 0.325 145 Y C -0.885 174.934 175.900 -0.135 0.000 1.066 145 Y CA -1.084 56.830 58.100 -0.311 0.000 1.203 145 Y CB 1.685 39.570 38.460 -0.958 0.000 1.127 145 Y HN 0.409 nan 8.280 nan 0.000 0.451 146 L N 6.003 127.250 121.223 0.039 0.000 2.367 146 L HA 0.423 4.763 4.340 0.001 0.000 0.275 146 L C -0.874 175.991 176.870 -0.009 0.000 1.129 146 L CA 0.311 55.026 54.840 -0.209 0.000 0.839 146 L CB 0.398 41.993 42.059 -0.773 0.000 1.133 146 L HN 0.668 nan 8.230 nan 0.000 0.453 147 Q N 5.234 125.045 119.800 0.018 0.000 2.444 147 Q HA 0.351 4.691 4.340 0.001 0.000 0.251 147 Q C -1.567 174.475 176.000 0.071 0.000 0.939 147 Q CA -0.572 55.246 55.803 0.025 0.000 0.740 147 Q CB 2.064 30.797 28.738 -0.009 0.000 1.308 147 Q HN 0.524 nan 8.270 nan 0.000 0.461 148 Q N 1.103 120.954 119.800 0.084 0.000 2.268 148 Q HA 0.329 4.669 4.340 0.001 0.000 0.266 148 Q C -1.278 174.745 176.000 0.040 0.000 1.006 148 Q CA -0.198 55.642 55.803 0.060 0.000 0.824 148 Q CB 2.198 31.011 28.738 0.125 0.000 1.306 148 Q HN 0.435 nan 8.270 nan 0.000 0.424 149 T N 4.191 118.745 114.554 0.000 0.000 2.916 149 T HA 0.265 4.615 4.350 0.001 0.000 0.303 149 T C 0.067 174.734 174.700 -0.055 0.000 1.025 149 T CA -0.058 62.041 62.100 -0.001 0.000 1.142 149 T CB 0.069 68.940 68.868 0.005 0.000 0.947 149 T HN 0.501 nan 8.240 nan 0.000 0.544 150 L N 5.063 126.265 121.223 -0.035 0.000 2.410 150 L HA 0.268 4.608 4.340 0.001 0.000 0.273 150 L C 0.735 177.504 176.870 -0.169 0.000 1.144 150 L CA -0.329 54.456 54.840 -0.092 0.000 0.863 150 L CB -0.072 41.944 42.059 -0.071 0.000 1.140 150 L HN 0.790 nan 8.230 nan 0.000 0.463 151 N N 0.059 118.639 118.700 -0.200 0.000 3.229 151 N HA 0.229 4.970 4.740 0.001 0.000 0.315 151 N C -0.092 175.298 175.510 -0.199 0.000 1.520 151 N CA -0.846 52.088 53.050 -0.194 0.000 0.769 151 N CB 0.468 38.856 38.487 -0.165 0.000 1.766 151 N HN 0.253 nan 8.380 nan 0.000 0.618 152 D N -1.070 119.235 120.400 -0.160 0.000 2.384 152 D HA -0.091 4.549 4.640 0.001 0.000 0.222 152 D C 0.985 177.214 176.300 -0.119 0.000 0.976 152 D CA 1.501 55.420 54.000 -0.135 0.000 0.915 152 D CB -0.635 40.104 40.800 -0.101 0.000 0.896 152 D HN 0.781 nan 8.370 nan 0.000 0.523 153 T N -1.860 112.618 114.554 -0.128 0.000 3.100 153 T HA 0.070 4.420 4.350 0.001 0.000 0.253 153 T C 1.174 175.819 174.700 -0.092 0.000 1.118 153 T CA -0.178 61.861 62.100 -0.102 0.000 1.058 153 T CB -0.528 68.275 68.868 -0.108 0.000 0.953 153 T HN 0.047 nan 8.240 nan 0.000 0.515 154 V N 0.297 120.143 119.914 -0.115 0.000 2.999 154 V HA 0.670 4.791 4.120 0.001 0.000 0.307 154 V C 0.996 177.030 176.094 -0.099 0.000 1.084 154 V CA -0.814 61.423 62.300 -0.106 0.000 1.155 154 V CB -0.048 31.695 31.823 -0.134 0.000 0.975 154 V HN 0.372 nan 8.190 nan 0.000 0.490 155 G N 2.207 110.942 108.800 -0.109 0.000 2.588 155 G HA2 0.489 4.449 3.960 0.001 0.000 0.281 155 G HA3 0.489 4.449 3.960 0.001 0.000 0.281 155 G C 0.949 175.803 174.900 -0.077 0.000 1.236 155 G CA -0.184 44.858 45.100 -0.097 0.000 0.969 155 G HN 1.392 nan 8.290 nan 0.000 0.504 156 R N -0.684 119.781 120.500 -0.058 0.000 2.094 156 R HA -0.125 4.216 4.340 0.001 0.000 0.239 156 R C 2.587 178.889 176.300 0.003 0.000 1.137 156 R CA 2.470 58.555 56.100 -0.024 0.000 0.943 156 R CB -1.444 28.844 30.300 -0.020 0.000 0.850 156 R HN 0.456 nan 8.270 nan 0.000 0.433 157 K N 0.178 120.568 120.400 -0.016 0.000 2.097 157 K HA 0.053 4.374 4.320 0.001 0.000 0.206 157 K C 2.306 178.981 176.600 0.124 0.000 1.049 157 K CA 1.280 57.597 56.287 0.051 0.000 0.933 157 K CB -0.418 32.078 32.500 -0.007 0.000 0.717 157 K HN 0.515 nan 8.250 nan 0.000 0.442 158 I N 0.323 120.914 120.570 0.034 0.000 2.353 158 I HA -0.118 4.052 4.170 0.001 0.000 0.248 158 I C 2.262 178.470 176.117 0.151 0.000 1.119 158 I CA 1.094 62.455 61.300 0.101 0.000 1.417 158 I CB -1.154 36.791 38.000 -0.091 0.000 1.078 158 I HN 0.006 nan 8.210 nan 0.000 0.421 159 V N 0.639 120.595 119.914 0.069 0.000 2.295 159 V HA -0.284 3.836 4.120 0.001 0.000 0.246 159 V C 2.706 178.892 176.094 0.153 0.000 1.049 159 V CA 1.448 63.798 62.300 0.083 0.000 1.024 159 V CB -0.455 31.384 31.823 0.027 0.000 0.648 159 V HN 0.298 nan 8.190 nan 0.000 0.447 160 M N -0.491 119.190 119.600 0.136 0.000 2.117 160 M HA -0.169 4.312 4.480 0.001 0.000 0.262 160 M C 2.022 178.423 176.300 0.169 0.000 1.065 160 M CA 1.750 57.136 55.300 0.143 0.000 1.114 160 M CB -1.358 31.320 32.600 0.131 0.000 1.361 160 M HN 0.368 nan 8.290 nan 0.000 0.408 161 D N -0.134 120.403 120.400 0.228 0.000 2.104 161 D HA -0.167 4.473 4.640 0.001 0.000 0.194 161 D C 1.796 178.094 176.300 -0.003 0.000 0.994 161 D CA 1.096 55.242 54.000 0.243 0.000 0.830 161 D CB -0.555 40.566 40.800 0.536 0.000 0.959 161 D HN 0.300 nan 8.370 nan 0.000 0.452 162 F N 1.211 120.995 119.950 -0.277 0.000 2.134 162 F HA -0.115 4.412 4.527 0.001 0.000 0.299 162 F C 2.117 177.742 175.800 -0.292 0.000 1.097 162 F CA 1.096 58.616 58.000 -0.799 0.000 1.264 162 F CB -0.227 38.594 39.000 -0.297 0.000 1.001 162 F HN -0.107 nan 8.300 nan 0.000 0.479 163 L N -0.357 120.938 121.223 0.120 0.000 2.275 163 L HA -0.103 4.238 4.340 0.001 0.000 0.215 163 L C 2.453 179.476 176.870 0.255 0.000 1.119 163 L CA 1.059 56.032 54.840 0.222 0.000 0.790 163 L CB -1.205 40.963 42.059 0.180 0.000 0.919 163 L HN 0.327 nan 8.230 nan 0.000 0.443 164 G N -1.005 107.886 108.800 0.153 0.000 2.920 164 G HA2 -0.036 3.925 3.960 0.001 0.000 0.208 164 G HA3 -0.036 3.925 3.960 0.001 0.000 0.208 164 G C 0.501 175.531 174.900 0.217 0.000 1.159 164 G CA -0.394 44.818 45.100 0.186 0.000 0.784 164 G HN -0.015 nan 8.290 nan 0.000 0.535 165 F N 0.610 120.475 119.950 -0.141 0.000 2.539 165 F HA 0.166 4.693 4.527 -0.000 0.000 0.340 165 F C 0.947 176.407 175.800 -0.565 0.000 1.185 165 F CA -1.460 56.258 58.000 -0.471 0.000 1.333 165 F CB 0.316 38.805 39.000 -0.851 0.000 1.152 165 F HN -0.009 nan 8.300 nan 0.000 0.602 166 N N 1.853 120.354 118.700 -0.331 0.000 3.050 166 N HA -0.024 4.716 4.740 0.001 0.000 0.289 166 N C 0.673 176.071 175.510 -0.188 0.000 1.209 166 N CA -0.027 52.900 53.050 -0.205 0.000 1.154 166 N CB -0.397 37.983 38.487 -0.178 0.000 1.444 166 N HN 0.485 nan 8.380 nan 0.000 0.529 167 W N 1.137 122.500 121.300 0.104 0.000 2.402 167 W HA -0.099 4.562 4.660 0.001 0.000 0.286 167 W C 2.123 178.675 176.519 0.055 0.000 1.221 167 W CA 0.191 57.591 57.345 0.093 0.000 1.257 167 W CB -0.203 29.303 29.460 0.077 0.000 1.120 167 W HN 0.432 nan 8.180 nan 0.000 0.551 168 N N -0.185 118.654 118.700 0.231 0.000 2.069 168 N HA -0.279 4.461 4.740 0.001 0.000 0.191 168 N C 1.455 177.011 175.510 0.077 0.000 1.031 168 N CA 2.106 55.237 53.050 0.134 0.000 0.852 168 N CB -0.771 37.775 38.487 0.098 0.000 1.018 168 N HN 0.257 nan 8.380 nan 0.000 0.423 169 W N 0.537 121.774 121.300 -0.106 0.000 2.409 169 W HA 0.111 4.773 4.660 0.003 0.000 0.299 169 W C 2.103 178.486 176.519 -0.227 0.000 1.203 169 W CA 0.876 58.109 57.345 -0.186 0.000 1.298 169 W CB -0.416 28.891 29.460 -0.256 0.000 1.127 169 W HN 0.130 nan 8.180 nan 0.000 0.528 170 I N 1.038 121.500 120.570 -0.180 0.000 2.500 170 I HA -0.284 3.886 4.170 0.001 0.000 0.252 170 I C 1.711 177.671 176.117 -0.262 0.000 1.142 170 I CA 1.252 62.292 61.300 -0.434 0.000 1.451 170 I CB -0.392 37.514 38.000 -0.157 0.000 1.093 170 I HN -0.038 nan 8.210 nan 0.000 0.430 171 N N 1.376 120.064 118.700 -0.020 0.000 2.166 171 N HA -0.200 4.540 4.740 0.001 0.000 0.186 171 N C 1.660 177.070 175.510 -0.167 0.000 1.019 171 N CA 1.251 54.308 53.050 0.011 0.000 0.856 171 N CB -0.212 38.339 38.487 0.106 0.000 0.993 171 N HN 0.372 nan 8.380 nan 0.000 0.426 172 K N 0.495 120.735 120.400 -0.266 0.000 2.057 172 K HA -0.056 4.265 4.320 0.001 0.000 0.206 172 K C 1.938 178.248 176.600 -0.482 0.000 1.050 172 K CA 0.800 56.892 56.287 -0.325 0.000 0.935 172 K CB 0.015 32.330 32.500 -0.307 0.000 0.715 172 K HN 0.165 nan 8.250 nan 0.000 0.439 173 Q N 0.938 120.303 119.800 -0.725 0.000 2.030 173 Q HA -0.252 4.089 4.340 0.001 0.000 0.204 173 Q C 2.167 177.653 176.000 -0.856 0.000 0.986 173 Q CA 1.565 56.859 55.803 -0.849 0.000 0.843 173 Q CB -0.396 27.712 28.738 -1.050 0.000 0.904 173 Q HN 0.432 nan 8.270 nan 0.000 0.420 174 Q N -0.350 119.038 119.800 -0.687 0.000 2.062 174 Q HA -0.183 4.157 4.340 0.001 0.000 0.209 174 Q C 1.970 177.738 176.000 -0.387 0.000 0.996 174 Q CA 1.939 57.427 55.803 -0.525 0.000 0.859 174 Q CB -0.430 28.210 28.738 -0.164 0.000 0.920 174 Q HN 0.458 nan 8.270 nan 0.000 0.415 175 G N 0.657 109.288 108.800 -0.280 0.000 2.421 175 G HA2 -0.252 3.708 3.960 0.001 0.000 0.216 175 G HA3 -0.252 3.708 3.960 0.001 0.000 0.216 175 G C 1.328 176.075 174.900 -0.254 0.000 1.171 175 G CA 0.903 45.884 45.100 -0.200 0.000 0.775 175 G HN 0.312 nan 8.290 nan 0.000 0.543 176 K N -0.083 120.115 120.400 -0.338 0.000 2.103 176 K HA -0.052 4.269 4.320 0.001 0.000 0.207 176 K C 2.385 178.776 176.600 -0.348 0.000 1.048 176 K CA 0.867 56.964 56.287 -0.317 0.000 0.930 176 K CB -0.040 32.249 32.500 -0.351 0.000 0.716 176 K HN 0.073 nan 8.250 nan 0.000 0.444 177 R N -0.500 119.662 120.500 -0.563 0.000 2.317 177 R HA 0.075 4.416 4.340 0.001 0.000 0.208 177 R C 1.071 177.195 176.300 -0.293 0.000 0.914 177 R CA 0.694 56.456 56.100 -0.563 0.000 1.060 177 R CB 0.013 29.583 30.300 -1.218 0.000 1.015 177 R HN 0.437 nan 8.270 nan 0.000 0.498 178 G N 0.830 109.506 108.800 -0.206 0.000 2.153 178 G HA2 -0.223 3.737 3.960 0.001 0.000 0.252 178 G HA3 -0.223 3.737 3.960 0.001 0.000 0.252 178 G C -0.169 174.833 174.900 0.170 0.000 0.994 178 G CA 0.117 45.214 45.100 -0.006 0.000 0.698 178 G HN 0.160 nan 8.290 nan 0.000 0.521 179 W N 0.203 121.498 121.300 -0.009 0.000 2.089 179 W HA 0.540 5.200 4.660 0.000 0.000 0.355 179 W C 1.273 177.847 176.519 0.091 0.000 1.305 179 W CA -0.089 57.280 57.345 0.040 0.000 1.281 179 W CB -0.264 29.204 29.460 0.013 0.000 1.183 179 W HN 0.354 nan 8.180 nan 0.000 0.604 180 G N 0.300 109.323 108.800 0.371 0.000 2.504 180 G HA2 0.362 4.323 3.960 0.001 0.000 0.257 180 G HA3 0.362 4.323 3.960 0.001 0.000 0.257 180 G C -0.422 174.689 174.900 0.352 0.000 1.451 180 G CA -0.682 44.578 45.100 0.268 0.000 1.059 180 G HN 0.505 nan 8.290 nan 0.000 0.550 181 Q N -1.060 118.886 119.800 0.242 0.000 2.368 181 Q HA 0.350 4.690 4.340 0.001 0.000 0.237 181 Q C -0.018 176.083 176.000 0.169 0.000 0.987 181 Q CA -0.695 55.245 55.803 0.228 0.000 0.896 181 Q CB 1.228 30.038 28.738 0.121 0.000 1.241 181 Q HN 0.422 nan 8.270 nan 0.000 0.485 182 L N 3.542 124.782 121.223 0.028 0.000 2.477 182 L HA -0.003 4.337 4.340 0.001 0.000 0.272 182 L C 0.721 177.542 176.870 -0.082 0.000 1.157 182 L CA 0.576 55.212 54.840 -0.341 0.000 0.889 182 L CB 0.676 42.620 42.059 -0.192 0.000 1.158 182 L HN 1.145 nan 8.230 nan 0.000 0.473 183 T N -0.379 114.148 114.554 -0.046 0.000 3.031 183 T HA 0.131 4.481 4.350 0.001 0.000 0.254 183 T C 0.585 175.314 174.700 0.049 0.000 1.060 183 T CA 0.420 62.527 62.100 0.013 0.000 1.135 183 T CB 0.121 68.990 68.868 0.001 0.000 0.896 183 T HN 0.702 nan 8.240 nan 0.000 0.472 184 S N -0.036 115.723 115.700 0.098 0.000 2.645 184 S HA 0.474 4.945 4.470 0.001 0.000 0.268 184 S C -2.367 172.296 174.600 0.105 0.000 1.110 184 S CA -1.293 56.978 58.200 0.118 0.000 0.823 184 S CB 0.626 63.921 63.200 0.159 0.000 1.091 184 S HN 0.326 nan 8.310 nan 0.000 0.466 185 N N 0.270 118.998 118.700 0.046 0.000 2.448 185 N HA 0.591 5.332 4.740 0.001 0.000 0.279 185 N C -1.577 173.911 175.510 -0.037 0.000 1.025 185 N CA -0.479 52.528 53.050 -0.071 0.000 0.898 185 N CB 1.656 40.115 38.487 -0.047 0.000 1.303 185 N HN 0.598 nan 8.380 nan 0.000 0.495 186 L N 2.799 123.947 121.223 -0.125 0.000 2.276 186 L HA 0.502 4.843 4.340 0.001 0.000 0.286 186 L C -1.108 175.728 176.870 -0.057 0.000 1.061 186 L CA -0.713 54.081 54.840 -0.077 0.000 0.807 186 L CB 0.770 42.732 42.059 -0.161 0.000 1.177 186 L HN 0.477 nan 8.230 nan 0.000 0.429 187 L N 6.388 127.636 121.223 0.042 0.000 2.265 187 L HA 0.543 4.884 4.340 0.001 0.000 0.288 187 L C -1.306 175.614 176.870 0.084 0.000 1.058 187 L CA 0.121 55.025 54.840 0.106 0.000 0.809 187 L CB 0.797 42.977 42.059 0.202 0.000 1.179 187 L HN 0.552 nan 8.230 nan 0.000 0.429 188 L N 6.966 128.238 121.223 0.081 0.000 2.325 188 L HA 0.560 4.901 4.340 0.001 0.000 0.281 188 L C -0.672 176.333 176.870 0.226 0.000 1.004 188 L CA -0.093 54.833 54.840 0.143 0.000 0.823 188 L CB 1.540 43.677 42.059 0.130 0.000 1.236 188 L HN 0.517 nan 8.230 nan 0.000 0.415 189 I N 2.622 123.342 120.570 0.249 0.000 2.439 189 I HA 0.630 4.800 4.170 0.001 0.000 0.285 189 I C 0.274 176.468 176.117 0.128 0.000 1.021 189 I CA -0.346 61.070 61.300 0.192 0.000 1.091 189 I CB 1.852 39.966 38.000 0.191 0.000 1.242 189 I HN 0.660 nan 8.210 nan 0.000 0.439 190 G N 5.729 114.472 108.800 -0.095 0.000 2.537 190 G HA2 0.761 4.721 3.960 0.001 0.000 0.308 190 G HA3 0.761 4.721 3.960 0.001 0.000 0.308 190 G C -0.821 173.955 174.900 -0.207 0.000 1.237 190 G CA -0.808 43.992 45.100 -0.500 0.000 0.968 190 G HN 0.378 nan 8.290 nan 0.000 0.481 191 M N 0.946 120.430 119.600 -0.194 0.000 2.291 191 M HA 0.238 4.719 4.480 0.001 0.000 0.324 191 M C 0.718 176.993 176.300 -0.043 0.000 1.148 191 M CA -0.473 54.794 55.300 -0.055 0.000 1.104 191 M CB 1.198 33.804 32.600 0.010 0.000 1.483 191 M HN 0.715 nan 8.290 nan 0.000 0.467 192 E N 0.658 120.864 120.200 0.009 0.000 2.452 192 E HA 0.164 4.514 4.350 0.001 0.000 0.261 192 E C 0.782 177.413 176.600 0.053 0.000 0.987 192 E CA 0.423 56.844 56.400 0.035 0.000 0.926 192 E CB 0.020 29.749 29.700 0.048 0.000 0.934 192 E HN 0.908 nan 8.360 nan 0.000 0.452 193 G N 2.977 111.816 108.800 0.066 0.000 2.225 193 G HA2 -0.283 3.678 3.960 0.001 0.000 0.254 193 G HA3 -0.283 3.678 3.960 0.001 0.000 0.254 193 G C -0.010 174.988 174.900 0.164 0.000 0.988 193 G CA 0.090 45.247 45.100 0.094 0.000 0.625 193 G HN 0.598 nan 8.290 nan 0.000 0.527 194 N N 0.243 119.021 118.700 0.130 0.000 2.454 194 N HA 0.448 5.189 4.740 0.001 0.000 0.254 194 N C -0.004 175.656 175.510 0.250 0.000 1.228 194 N CA 0.381 53.552 53.050 0.202 0.000 0.900 194 N CB 1.476 39.864 38.487 -0.164 0.000 1.089 194 N HN 0.286 nan 8.380 nan 0.000 0.449 195 V N 1.364 121.515 119.914 0.395 0.000 2.588 195 V HA 0.345 4.466 4.120 0.001 0.000 0.304 195 V C -0.016 176.257 176.094 0.299 0.000 1.042 195 V CA -0.746 61.724 62.300 0.283 0.000 0.877 195 V CB 2.105 34.108 31.823 0.300 0.000 0.996 195 V HN 0.572 nan 8.190 nan 0.000 0.425 196 T N 7.130 121.790 114.554 0.177 0.000 2.781 196 T HA 0.389 4.739 4.350 0.001 0.000 0.305 196 T C -2.561 172.145 174.700 0.009 0.000 1.001 196 T CA -1.076 61.114 62.100 0.150 0.000 0.950 196 T CB 1.355 70.330 68.868 0.178 0.000 0.955 196 T HN 0.404 nan 8.240 nan 0.000 0.471 197 P HA 0.213 nan 4.420 nan 0.000 0.269 197 P C -0.432 176.907 177.300 0.064 0.000 1.215 197 P CA -0.494 62.577 63.100 -0.048 0.000 0.780 197 P CB 0.377 32.072 31.700 -0.009 0.000 0.898 198 A N 2.947 125.725 122.820 -0.071 0.000 2.584 198 A HA 0.254 4.575 4.320 0.001 0.000 0.239 198 A C 0.490 178.278 177.584 0.341 0.000 1.043 198 A CA 0.803 52.908 52.037 0.113 0.000 0.756 198 A CB -0.857 18.138 19.000 -0.008 0.000 0.963 198 A HN 0.807 nan 8.150 nan 0.000 0.511 199 H N -0.182 118.984 119.070 0.159 0.000 2.932 199 H HA 0.573 5.129 4.556 0.001 0.000 0.307 199 H C -1.519 173.629 175.328 -0.300 0.000 1.391 199 H CA -0.573 55.459 56.048 -0.027 0.000 1.130 199 H CB 0.643 30.278 29.762 -0.212 0.000 1.836 199 H HN 0.823 nan 8.280 nan 0.000 0.522 200 Y N -0.153 119.784 120.300 -0.607 0.000 2.524 200 Y HA 0.667 5.217 4.550 0.000 0.000 0.344 200 Y C -1.220 174.521 175.900 -0.265 0.000 1.012 200 Y CA -1.019 56.734 58.100 -0.578 0.000 1.068 200 Y CB 1.756 39.721 38.460 -0.824 0.000 1.249 200 Y HN 0.464 nan 8.280 nan 0.000 0.468 201 D N 1.687 122.084 120.400 -0.005 0.000 2.340 201 D HA 0.184 4.824 4.640 0.001 0.000 0.240 201 D C -0.538 175.598 176.300 -0.274 0.000 1.001 201 D CA -0.543 53.370 54.000 -0.145 0.000 0.888 201 D CB 2.104 42.913 40.800 0.015 0.000 1.310 201 D HN 0.824 nan 8.370 nan 0.000 0.474 202 E N 0.388 120.344 120.200 -0.406 0.000 2.335 202 E HA 0.055 4.405 4.350 0.001 0.000 0.191 202 E C -0.078 176.292 176.600 -0.382 0.000 1.077 202 E CA 0.122 56.221 56.400 -0.501 0.000 1.010 202 E CB 0.565 30.038 29.700 -0.380 0.000 1.141 202 E HN 0.251 nan 8.360 nan 0.000 0.452 203 Q N 0.352 119.945 119.800 -0.344 0.000 2.484 203 Q HA 0.275 4.615 4.340 0.001 0.000 0.285 203 Q C -0.451 175.454 176.000 -0.158 0.000 1.097 203 Q CA -0.942 54.706 55.803 -0.259 0.000 0.802 203 Q CB 1.942 30.483 28.738 -0.327 0.000 1.444 203 Q HN 0.046 nan 8.270 nan 0.000 0.429 204 Q N 1.456 121.102 119.800 -0.256 0.000 2.340 204 Q HA 0.280 4.621 4.340 0.001 0.000 0.249 204 Q C -0.646 175.315 176.000 -0.066 0.000 0.957 204 Q CA 0.087 55.640 55.803 -0.416 0.000 0.882 204 Q CB 0.739 28.667 28.738 -1.349 0.000 1.235 204 Q HN 0.399 nan 8.270 nan 0.000 0.439 205 N N 1.661 120.312 118.700 -0.082 0.000 2.454 205 N HA 0.286 5.027 4.740 0.001 0.000 0.291 205 N C -1.963 173.564 175.510 0.029 0.000 1.079 205 N CA -0.370 52.720 53.050 0.067 0.000 0.893 205 N CB 0.730 39.248 38.487 0.050 0.000 1.512 205 N HN 0.238 nan 8.380 nan 0.000 0.497 206 F N 3.214 123.389 119.950 0.375 0.000 2.391 206 F HA 0.412 4.940 4.527 0.002 0.000 0.359 206 F C -0.078 175.893 175.800 0.285 0.000 1.122 206 F CA -0.789 57.409 58.000 0.330 0.000 1.120 206 F CB 0.550 39.701 39.000 0.252 0.000 1.142 206 F HN 0.337 nan 8.300 nan 0.000 0.483 207 F N 4.036 124.123 119.950 0.229 0.000 2.332 207 F HA 0.685 5.212 4.527 0.001 0.000 0.368 207 F C -0.233 175.606 175.800 0.066 0.000 1.110 207 F CA -0.767 57.280 58.000 0.078 0.000 1.087 207 F CB 0.427 39.417 39.000 -0.018 0.000 1.235 207 F HN 0.481 nan 8.300 nan 0.000 0.470 208 A N 5.812 128.546 122.820 -0.143 0.000 2.280 208 A HA 0.450 4.771 4.320 0.001 0.000 0.320 208 A C -0.502 176.906 177.584 -0.294 0.000 1.366 208 A CA -0.623 51.314 52.037 -0.167 0.000 0.938 208 A CB 0.474 19.398 19.000 -0.127 0.000 1.157 208 A HN 0.709 nan 8.150 nan 0.000 0.536 209 Q N 2.055 121.729 119.800 -0.210 0.000 2.288 209 Q HA 0.559 4.899 4.340 0.001 0.000 0.254 209 Q C -0.019 175.858 176.000 -0.205 0.000 0.932 209 Q CA 0.364 56.048 55.803 -0.199 0.000 0.902 209 Q CB 0.740 29.424 28.738 -0.089 0.000 1.203 209 Q HN 0.692 nan 8.270 nan 0.000 0.415 210 I N 1.534 121.993 120.570 -0.186 0.000 3.873 210 I HA 0.258 4.428 4.170 0.001 0.000 0.284 210 I C 0.229 176.265 176.117 -0.134 0.000 1.186 210 I CA -0.042 61.151 61.300 -0.179 0.000 1.362 210 I CB 0.533 38.442 38.000 -0.152 0.000 1.432 210 I HN 0.414 nan 8.210 nan 0.000 0.454 211 K N 0.889 121.233 120.400 -0.094 0.000 2.501 211 K HA 0.516 4.836 4.320 0.001 0.000 0.252 211 K C -0.361 176.182 176.600 -0.095 0.000 0.934 211 K CA 0.157 56.401 56.287 -0.071 0.000 0.797 211 K CB 1.950 34.463 32.500 0.022 0.000 1.270 211 K HN 0.205 nan 8.250 nan 0.000 0.431 212 G N 1.914 110.629 108.800 -0.142 0.000 2.750 212 G HA2 -0.275 3.685 3.960 0.001 0.000 0.228 212 G HA3 -0.275 3.685 3.960 0.001 0.000 0.228 212 G C -1.615 173.073 174.900 -0.355 0.000 1.367 212 G CA -0.424 44.619 45.100 -0.095 0.000 0.871 212 G HN 0.482 nan 8.290 nan 0.000 0.560 213 Y N 0.139 120.464 120.300 0.042 0.000 2.425 213 Y HA 0.696 5.246 4.550 -0.001 0.000 0.344 213 Y C 0.634 176.530 175.900 -0.006 0.000 0.969 213 Y CA -0.730 57.373 58.100 0.005 0.000 1.052 213 Y CB 2.426 40.859 38.460 -0.045 0.000 1.215 213 Y HN 0.539 nan 8.280 nan 0.000 0.451 214 K N 2.501 122.981 120.400 0.134 0.000 2.397 214 K HA 0.445 4.766 4.320 0.001 0.000 0.253 214 K C -0.851 175.789 176.600 0.066 0.000 0.932 214 K CA -1.064 55.299 56.287 0.127 0.000 0.795 214 K CB 2.540 35.173 32.500 0.222 0.000 1.159 214 K HN 0.552 nan 8.250 nan 0.000 0.424 215 R N 2.770 123.299 120.500 0.049 0.000 2.254 215 R HA 0.300 4.641 4.340 0.001 0.000 0.318 215 R C -1.215 175.157 176.300 0.120 0.000 1.031 215 R CA -0.331 55.788 56.100 0.033 0.000 0.905 215 R CB 0.440 30.770 30.300 0.048 0.000 1.050 215 R HN 0.676 nan 8.270 nan 0.000 0.456 216 C N 6.724 126.071 119.300 0.079 0.000 2.319 216 C HA 0.513 4.974 4.460 0.001 0.000 0.323 216 C C 0.063 175.117 174.990 0.108 0.000 1.277 216 C CA -0.837 58.222 59.018 0.069 0.000 1.517 216 C CB 0.206 27.894 27.740 -0.087 0.000 2.206 216 C HN 0.717 nan 8.230 nan 0.000 0.486 217 I N 4.300 124.979 120.570 0.182 0.000 2.355 217 I HA 0.414 4.585 4.170 0.001 0.000 0.288 217 I C -0.683 175.406 176.117 -0.047 0.000 0.999 217 I CA -0.275 61.061 61.300 0.060 0.000 1.163 217 I CB 0.992 39.064 38.000 0.121 0.000 1.316 217 I HN 0.343 nan 8.210 nan 0.000 0.454 218 L N 6.818 127.962 121.223 -0.132 0.000 2.330 218 L HA 0.606 4.947 4.340 0.001 0.000 0.271 218 L C -0.859 175.905 176.870 -0.178 0.000 1.013 218 L CA -0.191 54.676 54.840 0.044 0.000 0.816 218 L CB 1.440 43.649 42.059 0.251 0.000 1.287 218 L HN 0.270 nan 8.230 nan 0.000 0.435 219 F N 1.759 121.970 119.950 0.434 0.000 2.547 219 F HA 0.576 5.104 4.527 0.001 0.000 0.316 219 F C -2.198 173.622 175.800 0.034 0.000 1.121 219 F CA -2.239 55.903 58.000 0.237 0.000 0.911 219 F CB 1.449 40.454 39.000 0.008 0.000 1.179 219 F HN 0.275 nan 8.300 nan 0.000 0.443 220 P HA 0.143 nan 4.420 nan 0.000 0.272 220 P C -2.188 174.865 177.300 -0.413 0.000 1.230 220 P CA -1.311 61.110 63.100 -1.131 0.000 0.788 220 P CB 0.395 31.627 31.700 -0.782 0.000 0.949 221 P HA -0.188 nan 4.420 nan 0.000 0.218 221 P C 0.767 178.067 177.300 0.000 0.000 1.146 221 P CA 1.515 64.542 63.100 -0.122 0.000 0.813 221 P CB -0.318 31.277 31.700 -0.175 0.000 0.778 222 D N -1.135 119.217 120.400 -0.080 0.000 2.363 222 D HA -0.124 4.516 4.640 0.001 0.000 0.226 222 D C 1.188 177.481 176.300 -0.012 0.000 1.020 222 D CA 0.604 54.582 54.000 -0.036 0.000 0.892 222 D CB -0.851 39.919 40.800 -0.050 0.000 0.900 222 D HN 0.238 nan 8.370 nan 0.000 0.531 223 Q N -0.928 118.869 119.800 -0.005 0.000 2.220 223 Q HA 0.123 4.463 4.340 0.001 0.000 0.205 223 Q C 0.716 176.628 176.000 -0.147 0.000 0.865 223 Q CA -0.516 55.223 55.803 -0.106 0.000 0.960 223 Q CB -0.104 28.531 28.738 -0.173 0.000 1.097 223 Q HN 0.230 nan 8.270 nan 0.000 0.493 224 F N 2.271 122.182 119.950 -0.066 0.000 2.087 224 F HA -0.285 4.242 4.527 0.001 0.000 0.299 224 F C 1.841 177.495 175.800 -0.244 0.000 1.100 224 F CA 1.787 59.786 58.000 -0.002 0.000 1.226 224 F CB 0.260 39.287 39.000 0.045 0.000 0.983 224 F HN 0.120 nan 8.300 nan 0.000 0.479 225 E N -1.007 119.202 120.200 0.015 0.000 2.333 225 E HA -0.207 4.144 4.350 0.001 0.000 0.198 225 E C 2.071 178.328 176.600 -0.572 0.000 1.007 225 E CA 1.161 57.433 56.400 -0.213 0.000 0.845 225 E CB -0.396 29.254 29.700 -0.082 0.000 0.766 225 E HN 0.473 nan 8.360 nan 0.000 0.507 226 C N -0.402 118.612 119.300 -0.477 0.000 2.780 226 C HA 0.200 4.660 4.460 0.001 0.000 0.267 226 C C 2.090 176.871 174.990 -0.348 0.000 1.266 226 C CA -0.185 58.610 59.018 -0.372 0.000 1.709 226 C CB -0.330 27.220 27.740 -0.316 0.000 1.975 226 C HN 0.312 nan 8.230 nan 0.000 0.582 227 L N -1.770 119.042 121.223 -0.686 0.000 2.701 227 L HA 0.244 4.585 4.340 0.001 0.000 0.238 227 L C -0.179 176.365 176.870 -0.543 0.000 1.106 227 L CA -0.027 54.373 54.840 -0.733 0.000 0.898 227 L CB -0.013 41.087 42.059 -1.599 0.000 1.188 227 L HN 0.235 nan 8.230 nan 0.000 0.508 228 Y N 0.004 119.981 120.300 -0.538 0.000 2.983 228 Y HA -0.179 4.371 4.550 0.001 0.000 0.185 228 Y C -2.009 173.661 175.900 -0.385 0.000 1.476 228 Y CA -1.047 56.793 58.100 -0.433 0.000 0.866 228 Y CB -1.859 36.324 38.460 -0.462 0.000 1.331 228 Y HN 0.177 nan 8.280 nan 0.000 0.403 229 P HA -0.007 nan 4.420 nan 0.000 0.272 229 P C 0.130 177.433 177.300 0.004 0.000 1.223 229 P CA 0.019 63.176 63.100 0.095 0.000 0.784 229 P CB 0.721 32.577 31.700 0.259 0.000 0.923 230 Y N 1.514 121.784 120.300 -0.051 0.000 2.546 230 Y HA 0.042 4.593 4.550 0.001 0.000 0.351 230 Y C -1.138 174.736 175.900 -0.043 0.000 1.266 230 Y CA -0.905 57.107 58.100 -0.146 0.000 1.487 230 Y CB -1.452 36.803 38.460 -0.341 0.000 1.365 230 Y HN 0.352 nan 8.280 nan 0.000 0.642 231 P HA -0.071 nan 4.420 nan 0.000 0.266 231 P C 0.636 178.015 177.300 0.132 0.000 1.193 231 P CA 0.213 63.421 63.100 0.179 0.000 0.770 231 P CB 0.560 32.413 31.700 0.255 0.000 0.836 232 V N 2.170 122.139 119.914 0.091 0.000 2.380 232 V HA -0.268 3.852 4.120 0.001 0.000 0.251 232 V C 1.549 177.555 176.094 -0.147 0.000 1.063 232 V CA 2.076 64.340 62.300 -0.061 0.000 1.055 232 V CB -1.453 30.272 31.823 -0.162 0.000 0.657 232 V HN 0.665 nan 8.190 nan 0.000 0.455 233 H N -2.624 116.521 119.070 0.124 0.000 2.551 233 H HA 0.094 4.651 4.556 0.001 0.000 0.266 233 H C 1.198 176.527 175.328 0.003 0.000 0.977 233 H CA 0.129 56.267 56.048 0.150 0.000 1.163 233 H CB -0.115 29.821 29.762 0.289 0.000 1.381 233 H HN 0.434 nan 8.280 nan 0.000 0.581 234 H N 1.277 120.134 119.070 -0.354 0.000 2.707 234 H HA -0.007 4.550 4.556 0.001 0.000 0.359 234 H C -1.702 173.251 175.328 -0.625 0.000 1.113 234 H CA -1.881 53.543 56.048 -1.040 0.000 1.422 234 H CB 1.513 30.728 29.762 -0.912 0.000 1.443 234 H HN 0.041 nan 8.280 nan 0.000 0.591 235 P HA -0.108 nan 4.420 nan 0.000 0.218 235 P C 0.705 177.716 177.300 -0.481 0.000 1.146 235 P CA 1.217 63.932 63.100 -0.641 0.000 0.813 235 P CB 0.149 31.336 31.700 -0.854 0.000 0.778 236 C N -0.859 118.169 119.300 -0.453 0.000 2.435 236 C HA 0.198 4.658 4.460 0.001 0.000 0.326 236 C C 0.851 175.705 174.990 -0.227 0.000 1.328 236 C CA -1.043 57.689 59.018 -0.477 0.000 1.741 236 C CB -2.429 24.642 27.740 -1.115 0.000 1.998 236 C HN 0.233 nan 8.230 nan 0.000 0.585 237 D N 0.930 121.252 120.400 -0.131 0.000 2.629 237 D HA -0.059 4.581 4.640 0.001 0.000 0.228 237 D C 1.128 177.347 176.300 -0.135 0.000 1.127 237 D CA 1.180 55.137 54.000 -0.072 0.000 0.855 237 D CB 0.400 41.142 40.800 -0.096 0.000 1.180 237 D HN 0.494 nan 8.370 nan 0.000 0.484 238 R N -0.067 120.320 120.500 -0.189 0.000 3.749 238 R HA -0.178 4.162 4.340 0.001 0.000 0.476 238 R C -0.160 175.972 176.300 -0.280 0.000 0.814 238 R CA 1.008 56.761 56.100 -0.579 0.000 1.494 238 R CB -1.256 28.532 30.300 -0.853 0.000 2.164 238 R HN 0.581 nan 8.270 nan 0.000 0.473 239 Q N 0.888 120.712 119.800 0.041 0.000 2.214 239 Q HA 0.406 4.747 4.340 0.001 0.000 0.251 239 Q C 0.081 176.326 176.000 0.409 0.000 0.936 239 Q CA -0.277 55.669 55.803 0.238 0.000 0.894 239 Q CB 1.712 30.551 28.738 0.169 0.000 1.252 239 Q HN 0.035 nan 8.270 nan 0.000 0.448 240 S N 0.636 116.573 115.700 0.395 0.000 2.564 240 S HA 0.020 4.490 4.470 0.001 0.000 0.278 240 S C 0.780 175.334 174.600 -0.075 0.000 1.333 240 S CA -0.075 58.192 58.200 0.112 0.000 1.048 240 S CB 0.486 63.672 63.200 -0.023 0.000 0.900 240 S HN 0.495 nan 8.310 nan 0.000 0.505 241 Q N 2.189 121.708 119.800 -0.469 0.000 2.432 241 Q HA 0.097 4.438 4.340 0.001 0.000 0.205 241 Q C 0.023 175.626 176.000 -0.661 0.000 0.945 241 Q CA 0.249 55.613 55.803 -0.730 0.000 0.924 241 Q CB 0.150 28.317 28.738 -0.951 0.000 1.016 241 Q HN 0.538 nan 8.270 nan 0.000 0.503 242 V N 2.396 121.873 119.914 -0.728 0.000 2.555 242 V HA -0.008 4.112 4.120 0.001 0.000 0.286 242 V C 0.031 175.992 176.094 -0.220 0.000 1.044 242 V CA -0.422 61.455 62.300 -0.705 0.000 1.026 242 V CB 0.990 32.214 31.823 -0.999 0.000 0.981 242 V HN 0.111 nan 8.190 nan 0.000 0.480 243 D N 3.990 124.316 120.400 -0.122 0.000 2.374 243 D HA 0.138 4.778 4.640 0.001 0.000 0.240 243 D C 0.692 177.064 176.300 0.120 0.000 1.229 243 D CA -0.269 53.760 54.000 0.048 0.000 0.895 243 D CB 0.498 41.326 40.800 0.047 0.000 1.046 243 D HN 0.335 nan 8.370 nan 0.000 0.498 244 F N 1.738 121.663 119.950 -0.042 0.000 2.250 244 F HA -0.130 4.397 4.527 0.001 0.000 0.301 244 F C 1.881 177.855 175.800 0.290 0.000 1.077 244 F CA 0.848 58.901 58.000 0.089 0.000 1.348 244 F CB -0.084 38.961 39.000 0.076 0.000 1.040 244 F HN 0.421 nan 8.300 nan 0.000 0.509 245 D N -1.235 119.430 120.400 0.441 0.000 2.323 245 D HA -0.044 4.596 4.640 0.001 0.000 0.209 245 D C 0.434 176.851 176.300 0.196 0.000 0.973 245 D CA 0.755 54.973 54.000 0.363 0.000 0.874 245 D CB -0.094 40.918 40.800 0.352 0.000 0.930 245 D HN 0.159 nan 8.370 nan 0.000 0.521 246 N N 0.335 119.105 118.700 0.117 0.000 2.732 246 N HA 0.147 4.888 4.740 0.001 0.000 0.235 246 N C -2.935 172.526 175.510 -0.082 0.000 1.466 246 N CA -1.217 51.848 53.050 0.024 0.000 0.751 246 N CB 1.028 39.532 38.487 0.030 0.000 1.317 246 N HN -0.258 nan 8.380 nan 0.000 0.525 247 P HA 0.141 nan 4.420 nan 0.000 0.271 247 P C -0.697 176.284 177.300 -0.533 0.000 1.220 247 P CA 0.045 62.897 63.100 -0.413 0.000 0.768 247 P CB 0.641 32.028 31.700 -0.521 0.000 0.848 248 D N 2.720 122.946 120.400 -0.290 0.000 2.468 248 D HA 0.054 4.695 4.640 0.001 0.000 0.218 248 D C 0.217 176.368 176.300 -0.250 0.000 1.155 248 D CA -0.395 53.447 54.000 -0.264 0.000 0.924 248 D CB 0.143 40.810 40.800 -0.220 0.000 1.029 248 D HN 0.221 nan 8.370 nan 0.000 0.515 249 Y N 1.665 121.953 120.300 -0.019 0.000 2.497 249 Y HA -0.035 4.516 4.550 0.001 0.000 0.292 249 Y C 2.057 177.903 175.900 -0.090 0.000 1.137 249 Y CA 0.508 58.605 58.100 -0.005 0.000 1.285 249 Y CB -0.012 38.471 38.460 0.038 0.000 0.991 249 Y HN 0.458 nan 8.280 nan 0.000 0.556 250 E N -0.098 120.081 120.200 -0.035 0.000 2.107 250 E HA -0.129 4.222 4.350 0.001 0.000 0.191 250 E C 2.072 178.525 176.600 -0.246 0.000 0.982 250 E CA 0.785 57.125 56.400 -0.101 0.000 0.809 250 E CB -0.075 29.563 29.700 -0.103 0.000 0.756 250 E HN 0.466 nan 8.360 nan 0.000 0.459 251 R N -0.238 119.958 120.500 -0.505 0.000 2.127 251 R HA 0.043 4.384 4.340 0.001 0.000 0.217 251 R C 0.197 175.890 176.300 -1.012 0.000 1.074 251 R CA 0.567 56.143 56.100 -0.873 0.000 0.991 251 R CB 0.315 29.749 30.300 -1.444 0.000 0.895 251 R HN 0.042 nan 8.270 nan 0.000 0.450 252 F N 0.691 120.393 119.950 -0.413 0.000 2.542 252 F HA 0.330 4.857 4.527 0.001 0.000 0.323 252 F C -1.801 173.940 175.800 -0.099 0.000 1.411 252 F CA -2.961 54.582 58.000 -0.762 0.000 1.124 252 F CB 1.187 39.668 39.000 -0.864 0.000 1.331 252 F HN -0.166 nan 8.300 nan 0.000 0.560 253 P HA -0.159 nan 4.420 nan 0.000 0.218 253 P C 0.615 178.079 177.300 0.274 0.000 1.148 253 P CA 1.533 64.766 63.100 0.223 0.000 0.822 253 P CB 0.284 32.062 31.700 0.129 0.000 0.784 254 N N -1.326 117.606 118.700 0.386 0.000 2.521 254 N HA -0.039 4.701 4.740 0.001 0.000 0.188 254 N C 1.191 176.828 175.510 0.211 0.000 1.146 254 N CA -0.030 53.160 53.050 0.234 0.000 0.893 254 N CB -0.774 37.791 38.487 0.130 0.000 0.975 254 N HN 0.015 nan 8.380 nan 0.000 0.451 255 F N 1.682 121.778 119.950 0.243 0.000 2.408 255 F HA -0.075 4.452 4.527 0.001 0.000 0.300 255 F C 1.838 177.685 175.800 0.077 0.000 1.090 255 F CA 1.120 59.175 58.000 0.092 0.000 1.427 255 F CB 0.024 39.095 39.000 0.118 0.000 1.070 255 F HN 0.097 nan 8.300 nan 0.000 0.549 256 Q N -0.531 119.302 119.800 0.056 0.000 2.436 256 Q HA -0.111 4.229 4.340 0.001 0.000 0.209 256 Q C 0.845 176.745 176.000 -0.167 0.000 0.965 256 Q CA 1.260 56.973 55.803 -0.151 0.000 0.910 256 Q CB -0.205 28.375 28.738 -0.262 0.000 0.980 256 Q HN 0.547 nan 8.270 nan 0.000 0.491 257 N N -0.918 117.686 118.700 -0.160 0.000 2.205 257 N HA 0.076 4.817 4.740 0.001 0.000 0.201 257 N C -0.454 174.928 175.510 -0.213 0.000 1.128 257 N CA -0.204 52.757 53.050 -0.149 0.000 0.867 257 N CB 1.231 39.659 38.487 -0.098 0.000 0.996 257 N HN -0.076 nan 8.380 nan 0.000 0.503 258 V N 1.444 121.130 119.914 -0.381 0.000 2.715 258 V HA 0.221 4.341 4.120 0.001 0.000 0.299 258 V C -0.433 175.512 176.094 -0.248 0.000 1.054 258 V CA 0.070 62.091 62.300 -0.464 0.000 1.077 258 V CB 0.983 32.208 31.823 -0.997 0.000 0.972 258 V HN -0.141 nan 8.190 nan 0.000 0.484 259 V N 6.592 126.454 119.914 -0.087 0.000 2.524 259 V HA 0.656 4.777 4.120 0.001 0.000 0.297 259 V C 0.487 176.590 176.094 0.016 0.000 1.035 259 V CA 0.014 62.304 62.300 -0.016 0.000 0.867 259 V CB 1.314 33.092 31.823 -0.076 0.000 1.004 259 V HN 1.053 nan 8.190 nan 0.000 0.426 260 G N 2.589 111.352 108.800 -0.062 0.000 2.488 260 G HA2 0.611 4.572 3.960 0.001 0.000 0.318 260 G HA3 0.611 4.572 3.960 0.001 0.000 0.318 260 G C -1.614 173.095 174.900 -0.318 0.000 1.188 260 G CA -0.430 44.404 45.100 -0.443 0.000 0.944 260 G HN 0.494 nan 8.290 nan 0.000 0.495 261 Y N -0.074 120.129 120.300 -0.162 0.000 2.328 261 Y HA 0.424 4.974 4.550 0.000 0.000 0.336 261 Y C 0.494 176.374 175.900 -0.034 0.000 0.960 261 Y CA -0.659 57.432 58.100 -0.014 0.000 1.134 261 Y CB 1.871 40.376 38.460 0.076 0.000 1.166 261 Y HN 0.719 nan 8.280 nan 0.000 0.464 262 E N 1.431 121.715 120.200 0.139 0.000 2.369 262 E HA 0.817 5.167 4.350 0.001 0.000 0.270 262 E C -1.438 175.224 176.600 0.105 0.000 0.909 262 E CA -0.871 55.592 56.400 0.105 0.000 0.775 262 E CB 2.781 32.547 29.700 0.110 0.000 1.270 262 E HN 0.498 nan 8.360 nan 0.000 0.445 263 T N 0.453 115.054 114.554 0.077 0.000 2.786 263 T HA 0.361 4.711 4.350 0.001 0.000 0.316 263 T C -1.942 172.770 174.700 0.020 0.000 1.503 263 T CA -0.554 61.590 62.100 0.073 0.000 1.019 263 T CB 1.675 70.588 68.868 0.076 0.000 1.415 263 T HN 0.319 nan 8.240 nan 0.000 0.496 264 V N 3.703 123.620 119.914 0.006 0.000 2.409 264 V HA 0.605 4.725 4.120 0.001 0.000 0.291 264 V C 0.200 176.340 176.094 0.078 0.000 1.020 264 V CA -0.648 61.592 62.300 -0.100 0.000 0.848 264 V CB 1.335 32.816 31.823 -0.571 0.000 0.990 264 V HN 0.797 nan 8.190 nan 0.000 0.430 265 V N 2.780 122.756 119.914 0.103 0.000 2.539 265 V HA 1.051 5.172 4.120 0.001 0.000 0.292 265 V C 0.436 176.595 176.094 0.108 0.000 1.045 265 V CA -0.019 62.364 62.300 0.139 0.000 0.945 265 V CB 1.190 33.105 31.823 0.153 0.000 0.993 265 V HN 0.848 nan 8.190 nan 0.000 0.464 266 G N 2.603 111.424 108.800 0.035 0.000 3.042 266 G HA2 0.737 4.698 3.960 0.001 0.000 0.278 266 G HA3 0.737 4.698 3.960 0.001 0.000 0.278 266 G C -3.208 171.541 174.900 -0.251 0.000 1.371 266 G CA -2.103 42.787 45.100 -0.349 0.000 1.009 266 G HN 0.637 nan 8.290 nan 0.000 0.523 267 P HA 0.182 nan 4.420 nan 0.000 0.260 267 P C 0.926 178.144 177.300 -0.136 0.000 1.172 267 P CA 1.929 64.907 63.100 -0.204 0.000 0.760 267 P CB 0.810 32.404 31.700 -0.177 0.000 0.773 268 G N 2.271 110.981 108.800 -0.151 0.000 2.232 268 G HA2 -0.174 3.786 3.960 0.001 0.000 0.226 268 G HA3 -0.174 3.786 3.960 0.001 0.000 0.226 268 G C -0.097 174.717 174.900 -0.142 0.000 0.996 268 G CA -0.354 44.661 45.100 -0.142 0.000 0.626 268 G HN 0.492 nan 8.290 nan 0.000 0.509 269 D N 0.342 120.682 120.400 -0.100 0.000 2.304 269 D HA 0.559 5.199 4.640 0.001 0.000 0.247 269 D C 0.116 176.379 176.300 -0.061 0.000 1.089 269 D CA 0.032 53.995 54.000 -0.062 0.000 0.910 269 D CB 2.055 42.862 40.800 0.012 0.000 1.199 269 D HN 0.188 nan 8.370 nan 0.000 0.426 270 V N 2.666 122.549 119.914 -0.051 0.000 2.483 270 V HA 0.226 4.346 4.120 0.001 0.000 0.297 270 V C -0.500 175.683 176.094 0.148 0.000 1.027 270 V CA -0.891 61.419 62.300 0.017 0.000 0.855 270 V CB 1.781 33.528 31.823 -0.127 0.000 0.995 270 V HN 0.301 nan 8.190 nan 0.000 0.424 271 L N 6.023 127.401 121.223 0.259 0.000 2.282 271 L HA 0.540 4.880 4.340 0.001 0.000 0.288 271 L C -0.817 176.229 176.870 0.293 0.000 1.033 271 L CA -0.302 54.666 54.840 0.213 0.000 0.807 271 L CB 1.021 43.140 42.059 0.100 0.000 1.209 271 L HN 0.652 nan 8.230 nan 0.000 0.423 272 Y N 6.473 126.852 120.300 0.132 0.000 2.436 272 Y HA 0.469 5.019 4.550 0.000 0.000 0.343 272 Y C -0.516 175.270 175.900 -0.192 0.000 1.008 272 Y CA -1.007 57.096 58.100 0.004 0.000 1.241 272 Y CB 0.290 38.776 38.460 0.042 0.000 1.153 272 Y HN 0.537 nan 8.280 nan 0.000 0.521 273 I N 10.415 130.643 120.570 -0.570 0.000 2.337 273 I HA 0.285 4.455 4.170 0.001 0.000 0.285 273 I C -2.302 173.258 176.117 -0.928 0.000 1.041 273 I CA -2.166 58.710 61.300 -0.708 0.000 1.199 273 I CB 0.978 38.652 38.000 -0.543 0.000 1.370 273 I HN 0.490 nan 8.210 nan 0.000 0.470 274 P HA 0.076 nan 4.420 nan 0.000 0.271 274 P C -0.063 177.077 177.300 -0.266 0.000 1.218 274 P CA -0.493 62.044 63.100 -0.937 0.000 0.780 274 P CB 0.650 31.782 31.700 -0.946 0.000 0.901 275 M N 3.456 122.972 119.600 -0.140 0.000 2.245 275 M HA -0.101 4.379 4.480 0.001 0.000 0.335 275 M C -0.024 176.377 176.300 0.168 0.000 1.155 275 M CA 0.880 56.145 55.300 -0.059 0.000 1.055 275 M CB -0.547 31.995 32.600 -0.098 0.000 1.670 275 M HN 0.468 nan 8.290 nan 0.000 0.447 276 Y N 0.084 120.422 120.300 0.063 0.000 4.897 276 Y HA -0.281 4.269 4.550 0.001 0.000 0.263 276 Y C -0.610 175.246 175.900 -0.072 0.000 0.945 276 Y CA 1.286 59.350 58.100 -0.058 0.000 1.858 276 Y CB -1.958 36.432 38.460 -0.118 0.000 1.296 276 Y HN 0.717 nan 8.280 nan 0.000 0.490 277 W N 1.296 122.601 121.300 0.008 0.000 2.304 277 W HA 0.373 5.033 4.660 0.001 0.000 0.313 277 W C 0.230 176.851 176.519 0.170 0.000 1.323 277 W CA -0.529 56.865 57.345 0.081 0.000 1.223 277 W CB 0.057 29.526 29.460 0.015 0.000 1.237 277 W HN -0.017 nan 8.180 nan 0.000 0.535 278 W N 4.968 126.475 121.300 0.346 0.000 2.158 278 W HA 0.172 4.832 4.660 0.000 0.000 0.339 278 W C 0.745 177.468 176.519 0.340 0.000 1.294 278 W CA 0.475 57.991 57.345 0.285 0.000 1.231 278 W CB 0.224 29.883 29.460 0.332 0.000 1.143 278 W HN 0.258 nan 8.180 nan 0.000 0.571 279 H N 0.334 119.568 119.070 0.273 0.000 3.029 279 H HA 0.307 4.864 4.556 0.001 0.000 0.358 279 H C -1.953 173.462 175.328 0.145 0.000 1.129 279 H CA -0.999 55.139 56.048 0.149 0.000 1.230 279 H CB 1.217 30.952 29.762 -0.045 0.000 1.827 279 H HN 0.689 nan 8.280 nan 0.000 0.530 280 H N 3.063 122.251 119.070 0.198 0.000 2.547 280 H HA 0.652 5.208 4.556 0.001 0.000 0.342 280 H C -1.285 174.141 175.328 0.163 0.000 1.048 280 H CA -0.616 55.512 56.048 0.133 0.000 1.204 280 H CB 1.041 30.868 29.762 0.108 0.000 1.493 280 H HN 0.567 nan 8.280 nan 0.000 0.511 281 I N 5.389 125.909 120.570 -0.082 0.000 2.499 281 I HA 0.240 4.410 4.170 0.001 0.000 0.288 281 I C -1.081 175.049 176.117 0.021 0.000 1.048 281 I CA -0.617 60.718 61.300 0.058 0.000 1.062 281 I CB 1.894 39.979 38.000 0.142 0.000 1.238 281 I HN 0.708 nan 8.210 nan 0.000 0.426 282 E N 4.444 124.719 120.200 0.125 0.000 2.256 282 E HA 0.510 4.861 4.350 0.001 0.000 0.268 282 E C -1.417 175.270 176.600 0.145 0.000 0.877 282 E CA -0.828 55.667 56.400 0.157 0.000 0.757 282 E CB 1.938 31.791 29.700 0.257 0.000 1.183 282 E HN 0.337 nan 8.360 nan 0.000 0.418 283 S N 3.620 119.390 115.700 0.117 0.000 2.505 283 S HA 0.187 4.658 4.470 0.001 0.000 0.276 283 S C 0.599 175.251 174.600 0.086 0.000 1.274 283 S CA -0.679 57.572 58.200 0.085 0.000 1.053 283 S CB 0.191 63.404 63.200 0.022 0.000 0.919 283 S HN 0.393 nan 8.310 nan 0.000 0.490 284 L N 3.816 125.089 121.223 0.083 0.000 2.559 284 L HA 0.034 4.375 4.340 0.001 0.000 0.282 284 L C 0.306 177.218 176.870 0.071 0.000 1.232 284 L CA -0.051 54.829 54.840 0.067 0.000 0.885 284 L CB -0.213 41.880 42.059 0.057 0.000 1.131 284 L HN 0.506 nan 8.230 nan 0.000 0.498 285 L N 4.898 126.156 121.223 0.059 0.000 2.540 285 L HA -0.029 4.311 4.340 0.001 0.000 0.276 285 L C 1.060 177.964 176.870 0.056 0.000 1.212 285 L CA 0.060 54.929 54.840 0.048 0.000 0.893 285 L CB -0.172 41.904 42.059 0.029 0.000 1.138 285 L HN 0.738 nan 8.230 nan 0.000 0.491 286 N N 2.258 120.989 118.700 0.052 0.000 2.714 286 N HA -0.173 4.568 4.740 0.001 0.000 0.250 286 N C 0.845 176.398 175.510 0.071 0.000 1.117 286 N CA 1.017 54.099 53.050 0.054 0.000 0.719 286 N CB -0.961 37.553 38.487 0.046 0.000 1.081 286 N HN 0.990 nan 8.380 nan 0.000 0.557 287 G N -0.595 108.256 108.800 0.086 0.000 3.233 287 G HA2 0.473 4.433 3.960 0.001 0.000 0.234 287 G HA3 0.473 4.433 3.960 0.001 0.000 0.234 287 G C 0.963 175.933 174.900 0.117 0.000 1.137 287 G CA 0.932 46.105 45.100 0.121 0.000 0.763 287 G HN 0.758 nan 8.290 nan 0.000 0.549 288 G N 0.360 109.208 108.800 0.081 0.000 2.741 288 G HA2 -0.146 3.815 3.960 0.001 0.000 0.222 288 G HA3 -0.146 3.815 3.960 0.001 0.000 0.222 288 G C 0.309 175.244 174.900 0.058 0.000 1.364 288 G CA -0.299 44.840 45.100 0.066 0.000 0.866 288 G HN 1.169 nan 8.290 nan 0.000 0.555 289 I N -1.160 119.439 120.570 0.048 0.000 2.779 289 I HA 0.651 4.822 4.170 0.001 0.000 0.285 289 I C 0.817 176.964 176.117 0.050 0.000 1.134 289 I CA 0.191 61.516 61.300 0.041 0.000 1.398 289 I CB 1.125 39.156 38.000 0.053 0.000 1.404 289 I HN 1.046 nan 8.210 nan 0.000 0.587 290 T N 3.891 118.467 114.554 0.035 0.000 2.912 290 T HA 0.759 5.109 4.350 0.001 0.000 0.288 290 T C -0.495 174.245 174.700 0.066 0.000 1.030 290 T CA -0.763 61.360 62.100 0.039 0.000 1.020 290 T CB 1.875 70.763 68.868 0.032 0.000 1.056 290 T HN 0.578 nan 8.240 nan 0.000 0.480 291 I N 1.512 122.116 120.570 0.056 0.000 2.533 291 I HA 0.526 4.696 4.170 0.001 0.000 0.290 291 I C -0.560 175.558 176.117 0.002 0.000 1.056 291 I CA -0.723 60.630 61.300 0.088 0.000 1.057 291 I CB 2.670 40.768 38.000 0.163 0.000 1.240 291 I HN 0.746 nan 8.210 nan 0.000 0.423 292 T N 4.560 119.099 114.554 -0.026 0.000 2.916 292 T HA 0.551 4.902 4.350 0.001 0.000 0.305 292 T C -0.891 173.713 174.700 -0.161 0.000 1.119 292 T CA -0.561 61.412 62.100 -0.211 0.000 1.008 292 T CB 2.627 71.224 68.868 -0.452 0.000 1.129 292 T HN 0.167 nan 8.240 nan 0.000 0.480 293 V N 4.023 123.807 119.914 -0.216 0.000 2.444 293 V HA 0.516 4.637 4.120 0.001 0.000 0.294 293 V C -0.334 175.636 176.094 -0.207 0.000 1.022 293 V CA -1.015 61.198 62.300 -0.146 0.000 0.850 293 V CB 1.657 33.461 31.823 -0.031 0.000 0.992 293 V HN 0.979 nan 8.190 nan 0.000 0.426 294 N N 3.498 122.035 118.700 -0.271 0.000 2.476 294 N HA 0.586 5.327 4.740 0.001 0.000 0.276 294 N C -1.366 174.051 175.510 -0.155 0.000 1.204 294 N CA -0.620 52.307 53.050 -0.204 0.000 0.974 294 N CB 1.238 39.430 38.487 -0.492 0.000 1.204 294 N HN 0.284 nan 8.380 nan 0.000 0.543 295 F N -0.348 119.582 119.950 -0.033 0.000 2.577 295 F HA 0.353 4.880 4.527 0.000 0.000 0.344 295 F C -0.869 175.052 175.800 0.201 0.000 1.145 295 F CA -0.693 57.413 58.000 0.178 0.000 0.996 295 F CB 1.015 40.294 39.000 0.464 0.000 1.248 295 F HN 0.324 nan 8.300 nan 0.000 0.447 296 W N 4.387 125.771 121.300 0.141 0.000 2.429 296 W HA 0.458 5.119 4.660 0.002 0.000 0.314 296 W C -1.184 175.271 176.519 -0.108 0.000 1.062 296 W CA -1.404 55.971 57.345 0.049 0.000 1.211 296 W CB 1.230 30.683 29.460 -0.011 0.000 1.305 296 W HN 0.376 nan 8.180 nan 0.000 0.476 297 Y N 2.135 122.563 120.300 0.214 0.000 2.409 297 Y HA 0.286 4.836 4.550 0.000 0.000 0.343 297 Y C 0.656 176.510 175.900 -0.078 0.000 0.973 297 Y CA -1.072 57.087 58.100 0.099 0.000 1.064 297 Y CB 1.772 40.310 38.460 0.129 0.000 1.207 297 Y HN 0.132 nan 8.280 nan 0.000 0.452 298 K N 1.377 121.847 120.400 0.117 0.000 2.355 298 K HA 0.271 4.591 4.320 0.001 0.000 0.270 298 K C 0.586 177.182 176.600 -0.007 0.000 1.003 298 K CA -0.105 56.194 56.287 0.019 0.000 0.957 298 K CB 0.503 33.032 32.500 0.049 0.000 0.939 298 K HN 0.926 nan 8.250 nan 0.000 0.482 299 G N 0.963 109.725 108.800 -0.064 0.000 2.634 299 G HA2 0.342 4.302 3.960 0.001 0.000 0.255 299 G HA3 0.342 4.302 3.960 0.001 0.000 0.255 299 G C -0.175 174.787 174.900 0.104 0.000 1.205 299 G CA -0.427 44.642 45.100 -0.052 0.000 0.884 299 G HN 0.713 nan 8.290 nan 0.000 0.549 300 A N 0.787 123.721 122.820 0.191 0.000 2.387 300 A HA 0.543 4.864 4.320 0.001 0.000 0.251 300 A C -1.293 176.368 177.584 0.129 0.000 1.113 300 A CA -0.535 51.619 52.037 0.194 0.000 0.794 300 A CB -0.377 18.752 19.000 0.215 0.000 1.069 300 A HN 0.649 nan 8.150 nan 0.000 0.506 301 P HA 0.242 nan 4.420 nan 0.000 0.278 301 P C -0.647 176.695 177.300 0.071 0.000 1.238 301 P CA -0.103 63.044 63.100 0.078 0.000 0.794 301 P CB 0.435 32.172 31.700 0.062 0.000 0.955 302 T N 4.136 118.724 114.554 0.057 0.000 2.752 302 T HA 0.277 4.627 4.350 0.001 0.000 0.295 302 T C -1.472 173.240 174.700 0.020 0.000 0.923 302 T CA -0.383 61.740 62.100 0.039 0.000 1.112 302 T CB -0.648 68.236 68.868 0.026 0.000 0.884 302 T HN 0.422 nan 8.240 nan 0.000 0.525 308 Y N 1.682 121.970 120.300 -0.020 0.000 2.403 308 Y HA 0.470 5.021 4.550 0.001 0.000 0.323 308 Y C -1.533 174.357 175.900 -0.017 0.000 1.226 308 Y CA -1.356 56.729 58.100 -0.026 0.000 1.235 308 Y CB 0.462 38.907 38.460 -0.025 0.000 1.248 308 Y HN 0.366 nan 8.280 nan 0.000 0.489 309 P HA 0.142 nan 4.420 nan 0.000 0.277 309 P C -1.066 176.239 177.300 0.008 0.000 1.240 309 P CA -0.446 62.735 63.100 0.136 0.000 0.798 309 P CB 0.894 32.638 31.700 0.075 0.000 0.979 310 L N 1.282 122.497 121.223 -0.012 0.000 2.456 310 L HA 0.291 4.632 4.340 0.001 0.000 0.272 310 L C 1.307 178.091 176.870 -0.144 0.000 1.189 310 L CA 0.445 55.196 54.840 -0.148 0.000 0.846 310 L CB -0.734 41.239 42.059 -0.144 0.000 1.111 310 L HN 0.571 nan 8.230 nan 0.000 0.475 311 K N 2.550 122.819 120.400 -0.218 0.000 2.219 311 K HA 0.557 4.877 4.320 0.001 0.000 0.258 311 K C 1.249 177.684 176.600 -0.275 0.000 1.008 311 K CA 0.275 56.439 56.287 -0.205 0.000 0.928 311 K CB -0.222 32.154 32.500 -0.208 0.000 0.983 311 K HN 0.825 nan 8.250 nan 0.000 0.484 312 A N 0.847 123.570 122.820 -0.162 0.000 1.917 312 A HA -0.229 4.091 4.320 0.001 0.000 0.219 312 A C 2.041 179.458 177.584 -0.278 0.000 1.182 312 A CA 2.310 54.242 52.037 -0.176 0.000 0.633 312 A CB -0.938 18.002 19.000 -0.100 0.000 0.819 312 A HN 1.096 nan 8.150 nan 0.000 0.448 313 H N -0.898 117.995 119.070 -0.294 0.000 2.457 313 H HA -0.041 4.516 4.556 0.001 0.000 0.294 313 H C 1.671 176.640 175.328 -0.599 0.000 1.064 313 H CA 1.425 57.147 56.048 -0.545 0.000 1.330 313 H CB -0.465 28.977 29.762 -0.533 0.000 1.395 313 H HN 0.654 nan 8.280 nan 0.000 0.541 314 Q N 1.063 120.322 119.800 -0.902 0.000 2.123 314 Q HA -0.034 4.307 4.340 0.001 0.000 0.199 314 Q C 2.203 177.968 176.000 -0.392 0.000 0.966 314 Q CA 0.986 56.428 55.803 -0.602 0.000 0.845 314 Q CB 0.175 28.593 28.738 -0.533 0.000 0.907 314 Q HN 0.499 nan 8.270 nan 0.000 0.439 315 K N 0.089 120.271 120.400 -0.362 0.000 2.097 315 K HA -0.088 4.233 4.320 0.001 0.000 0.205 315 K C 2.061 178.453 176.600 -0.348 0.000 1.050 315 K CA 1.049 57.157 56.287 -0.299 0.000 0.938 315 K CB 0.015 32.352 32.500 -0.271 0.000 0.718 315 K HN 0.017 nan 8.250 nan 0.000 0.442 316 V N 1.501 121.166 119.914 -0.415 0.000 2.343 316 V HA -0.264 3.857 4.120 0.001 0.000 0.247 316 V C 2.372 178.334 176.094 -0.221 0.000 1.051 316 V CA 2.063 64.124 62.300 -0.398 0.000 1.036 316 V CB -0.689 30.903 31.823 -0.385 0.000 0.654 316 V HN 0.348 nan 8.190 nan 0.000 0.451 317 A N -0.158 122.509 122.820 -0.255 0.000 1.940 317 A HA -0.188 4.133 4.320 0.001 0.000 0.219 317 A C 2.193 179.736 177.584 -0.067 0.000 1.176 317 A CA 1.947 53.931 52.037 -0.088 0.000 0.631 317 A CB -0.540 18.396 19.000 -0.106 0.000 0.814 317 A HN 0.514 nan 8.150 nan 0.000 0.446 318 I N -0.858 119.637 120.570 -0.124 0.000 2.179 318 I HA -0.319 3.851 4.170 0.001 0.000 0.242 318 I C 2.774 178.846 176.117 -0.074 0.000 1.088 318 I CA 1.699 62.942 61.300 -0.094 0.000 1.357 318 I CB -0.343 37.587 38.000 -0.117 0.000 1.051 318 I HN 0.357 nan 8.210 nan 0.000 0.409 319 M N -0.149 119.382 119.600 -0.114 0.000 2.108 319 M HA -0.220 4.260 4.480 0.001 0.000 0.261 319 M C 2.485 178.789 176.300 0.007 0.000 1.066 319 M CA 1.841 57.093 55.300 -0.079 0.000 1.107 319 M CB -0.515 31.979 32.600 -0.176 0.000 1.356 319 M HN 0.129 nan 8.290 nan 0.000 0.406 320 R N 0.107 120.627 120.500 0.034 0.000 2.091 320 R HA -0.123 4.217 4.340 0.001 0.000 0.238 320 R C 1.978 178.303 176.300 0.041 0.000 1.136 320 R CA 1.347 57.492 56.100 0.074 0.000 0.959 320 R CB -0.559 29.812 30.300 0.119 0.000 0.856 320 R HN 0.434 nan 8.270 nan 0.000 0.437 321 N N 0.633 119.349 118.700 0.027 0.000 2.120 321 N HA -0.112 4.628 4.740 0.001 0.000 0.188 321 N C 1.772 177.301 175.510 0.033 0.000 1.024 321 N CA 1.028 54.093 53.050 0.025 0.000 0.852 321 N CB -0.118 38.377 38.487 0.013 0.000 1.003 321 N HN 0.112 nan 8.380 nan 0.000 0.424 322 I N 1.946 122.531 120.570 0.024 0.000 2.163 322 I HA -0.201 3.970 4.170 0.001 0.000 0.243 322 I C 2.005 178.164 176.117 0.070 0.000 1.085 322 I CA 1.148 62.468 61.300 0.034 0.000 1.347 322 I CB -1.147 36.861 38.000 0.013 0.000 1.044 322 I HN 0.227 nan 8.210 nan 0.000 0.408 323 E N 0.747 120.997 120.200 0.083 0.000 2.085 323 E HA -0.231 4.120 4.350 0.001 0.000 0.194 323 E C 2.199 178.915 176.600 0.195 0.000 0.994 323 E CA 1.258 57.740 56.400 0.136 0.000 0.801 323 E CB -0.074 29.695 29.700 0.115 0.000 0.743 323 E HN 0.480 nan 8.360 nan 0.000 0.453 324 K N 0.255 120.716 120.400 0.101 0.000 2.026 324 K HA -0.115 4.206 4.320 0.001 0.000 0.208 324 K C 2.188 178.890 176.600 0.171 0.000 1.048 324 K CA 1.409 57.771 56.287 0.125 0.000 0.929 324 K CB -0.122 32.406 32.500 0.046 0.000 0.713 324 K HN 0.105 nan 8.250 nan 0.000 0.439 325 M N 0.313 119.978 119.600 0.108 0.000 2.117 325 M HA -0.169 4.311 4.480 0.001 0.000 0.262 325 M C 1.967 178.318 176.300 0.085 0.000 1.065 325 M CA 1.121 56.471 55.300 0.083 0.000 1.114 325 M CB -0.158 32.475 32.600 0.055 0.000 1.361 325 M HN 0.051 nan 8.290 nan 0.000 0.408 326 L N 0.116 121.399 121.223 0.100 0.000 2.046 326 L HA -0.055 4.286 4.340 0.001 0.000 0.208 326 L C 2.587 179.497 176.870 0.068 0.000 1.077 326 L CA 1.926 56.815 54.840 0.082 0.000 0.747 326 L CB -1.725 40.389 42.059 0.092 0.000 0.896 326 L HN 0.316 nan 8.230 nan 0.000 0.432 327 G N -1.230 107.636 108.800 0.109 0.000 2.440 327 G HA2 -0.226 3.735 3.960 0.001 0.000 0.218 327 G HA3 -0.226 3.735 3.960 0.001 0.000 0.218 327 G C 1.474 176.352 174.900 -0.037 0.000 1.154 327 G CA 0.463 45.527 45.100 -0.060 0.000 0.767 327 G HN 0.389 nan 8.290 nan 0.000 0.552 328 E N 0.744 120.973 120.200 0.048 0.000 2.072 328 E HA -0.059 4.291 4.350 0.001 0.000 0.191 328 E C 2.948 179.560 176.600 0.019 0.000 0.985 328 E CA 1.000 57.421 56.400 0.036 0.000 0.801 328 E CB -0.307 29.428 29.700 0.059 0.000 0.750 328 E HN 0.392 nan 8.360 nan 0.000 0.452 329 A N 1.125 123.960 122.820 0.026 0.000 1.929 329 A HA -0.070 4.250 4.320 0.001 0.000 0.216 329 A C 2.261 179.850 177.584 0.009 0.000 1.176 329 A CA 0.791 52.840 52.037 0.019 0.000 0.628 329 A CB -0.493 18.522 19.000 0.025 0.000 0.816 329 A HN 0.127 nan 8.150 nan 0.000 0.444 330 L N -1.423 119.801 121.223 0.003 0.000 2.313 330 L HA 0.125 4.466 4.340 0.001 0.000 0.214 330 L C 1.901 178.759 176.870 -0.020 0.000 1.119 330 L CA 0.660 55.496 54.840 -0.007 0.000 0.809 330 L CB -0.309 41.744 42.059 -0.009 0.000 0.933 330 L HN 0.577 nan 8.230 nan 0.000 0.449 331 G N 0.572 109.356 108.800 -0.027 0.000 2.162 331 G HA2 -0.322 3.639 3.960 0.001 0.000 0.260 331 G HA3 -0.322 3.639 3.960 0.001 0.000 0.260 331 G C 0.061 174.930 174.900 -0.052 0.000 0.976 331 G CA 0.409 45.490 45.100 -0.031 0.000 0.655 331 G HN 0.418 nan 8.290 nan 0.000 0.533 332 N N -0.653 118.002 118.700 -0.075 0.000 2.578 332 N HA 0.431 5.171 4.740 0.001 0.000 0.282 332 N C -1.768 173.657 175.510 -0.141 0.000 1.119 332 N CA -1.446 51.544 53.050 -0.100 0.000 0.948 332 N CB 1.821 40.262 38.487 -0.076 0.000 1.546 332 N HN -0.121 nan 8.380 nan 0.000 0.525 333 P HA -0.078 nan 4.420 nan 0.000 0.222 333 P C 0.711 177.944 177.300 -0.112 0.000 1.147 333 P CA 1.140 64.063 63.100 -0.294 0.000 0.790 333 P CB 0.489 31.957 31.700 -0.387 0.000 0.780 334 Q N -0.370 119.345 119.800 -0.142 0.000 2.436 334 Q HA -0.078 4.263 4.340 0.001 0.000 0.209 334 Q C 1.682 177.660 176.000 -0.037 0.000 0.965 334 Q CA 0.694 56.430 55.803 -0.111 0.000 0.910 334 Q CB -0.184 28.439 28.738 -0.192 0.000 0.980 334 Q HN 0.462 nan 8.270 nan 0.000 0.491 335 E N -0.315 119.863 120.200 -0.037 0.000 2.435 335 E HA -0.069 4.281 4.350 0.001 0.000 0.195 335 E C 1.759 178.372 176.600 0.022 0.000 1.029 335 E CA 0.111 56.506 56.400 -0.008 0.000 0.865 335 E CB 0.363 30.053 29.700 -0.017 0.000 0.833 335 E HN 0.123 nan 8.360 nan 0.000 0.510 336 V N 0.859 120.796 119.914 0.039 0.000 2.287 336 V HA -0.253 3.867 4.120 0.001 0.000 0.248 336 V C 2.345 178.493 176.094 0.091 0.000 1.053 336 V CA 2.173 64.521 62.300 0.081 0.000 1.027 336 V CB -0.967 30.941 31.823 0.141 0.000 0.646 336 V HN 0.408 nan 8.190 nan 0.000 0.447 337 G N 0.422 109.282 108.800 0.101 0.000 2.480 337 G HA2 -0.199 3.761 3.960 0.001 0.000 0.216 337 G HA3 -0.199 3.761 3.960 0.001 0.000 0.216 337 G C -0.170 174.774 174.900 0.073 0.000 1.200 337 G CA 1.214 46.373 45.100 0.099 0.000 0.782 337 G HN 0.513 nan 8.290 nan 0.000 0.554 338 P HA -0.089 nan 4.420 nan 0.000 0.216 338 P C 2.075 179.403 177.300 0.046 0.000 1.153 338 P CA 0.636 63.763 63.100 0.046 0.000 0.858 338 P CB -0.117 31.603 31.700 0.032 0.000 0.789 339 L N -1.274 119.977 121.223 0.046 0.000 2.017 339 L HA -0.160 4.180 4.340 0.001 0.000 0.208 339 L C 2.268 179.170 176.870 0.054 0.000 1.073 339 L CA 1.538 56.406 54.840 0.046 0.000 0.745 339 L CB -0.746 41.338 42.059 0.042 0.000 0.894 339 L HN -0.109 nan 8.230 nan 0.000 0.432 340 L N -0.201 121.058 121.223 0.061 0.000 2.042 340 L HA -0.252 4.089 4.340 0.001 0.000 0.210 340 L C 2.415 179.325 176.870 0.066 0.000 1.076 340 L CA 1.273 56.151 54.840 0.063 0.000 0.749 340 L CB -0.809 41.293 42.059 0.072 0.000 0.893 340 L HN 0.415 nan 8.230 nan 0.000 0.432 341 N N -0.586 118.154 118.700 0.067 0.000 2.084 341 N HA -0.156 4.585 4.740 0.001 0.000 0.190 341 N C 1.801 177.350 175.510 0.065 0.000 1.030 341 N CA 1.928 55.018 53.050 0.065 0.000 0.849 341 N CB -0.390 38.132 38.487 0.058 0.000 1.012 341 N HN 0.279 nan 8.380 nan 0.000 0.423 342 T N 1.735 116.323 114.554 0.058 0.000 2.759 342 T HA -0.057 4.293 4.350 0.001 0.000 0.269 342 T C 2.043 176.786 174.700 0.071 0.000 1.042 342 T CA 0.871 63.003 62.100 0.054 0.000 1.140 342 T CB -0.054 68.841 68.868 0.045 0.000 0.864 342 T HN 0.215 nan 8.240 nan 0.000 0.455 343 M N 0.345 119.995 119.600 0.083 0.000 2.117 343 M HA 0.005 4.486 4.480 0.001 0.000 0.262 343 M C 2.312 178.726 176.300 0.189 0.000 1.065 343 M CA 1.558 56.930 55.300 0.120 0.000 1.114 343 M CB -0.264 32.392 32.600 0.094 0.000 1.361 343 M HN 0.396 nan 8.290 nan 0.000 0.408 344 I N -1.168 119.497 120.570 0.160 0.000 3.265 344 I HA 0.022 4.192 4.170 0.001 0.000 0.282 344 I C 0.473 176.677 176.117 0.146 0.000 1.207 344 I CA -0.107 61.322 61.300 0.215 0.000 1.449 344 I CB -0.108 37.986 38.000 0.156 0.000 1.121 344 I HN -0.049 nan 8.210 nan 0.000 0.442 345 K N 2.442 122.898 120.400 0.093 0.000 2.416 345 K HA 0.239 4.560 4.320 0.001 0.000 0.283 345 K C 0.887 177.511 176.600 0.040 0.000 1.037 345 K CA 0.479 56.804 56.287 0.062 0.000 0.995 345 K CB 0.426 32.954 32.500 0.047 0.000 0.938 345 K HN 0.441 nan 8.250 nan 0.000 0.475 346 G N 2.637 111.453 108.800 0.027 0.000 2.166 346 G HA2 -0.319 3.641 3.960 0.001 0.000 0.260 346 G HA3 -0.319 3.641 3.960 0.001 0.000 0.260 346 G C 0.794 175.676 174.900 -0.031 0.000 0.986 346 G CA 0.603 45.704 45.100 0.001 0.000 0.683 346 G HN 0.741 nan 8.290 nan 0.000 0.527 347 R N -2.399 118.079 120.500 -0.036 0.000 2.437 347 R HA 0.261 4.602 4.340 0.001 0.000 0.184 347 R C 1.292 177.401 176.300 -0.319 0.000 0.850 347 R CA 0.834 56.830 56.100 -0.173 0.000 1.073 347 R CB 0.323 30.541 30.300 -0.137 0.000 1.336 347 R HN 0.426 nan 8.270 nan 0.000 0.640 348 Y N 0.860 121.167 120.300 0.012 0.000 2.563 348 Y HA 0.180 4.731 4.550 0.001 0.000 0.250 348 Y C 0.392 176.301 175.900 0.015 0.000 1.126 348 Y CA -0.899 57.209 58.100 0.012 0.000 1.231 348 Y CB 0.477 38.944 38.460 0.013 0.000 1.288 348 Y HN 0.107 nan 8.280 nan 0.000 0.537 349 N N 0.000 118.782 118.700 0.136 0.000 1.763 349 N HA 0.000 4.740 4.740 0.001 0.000 0.220 349 N CA 0.000 53.107 53.050 0.095 0.000 0.885 349 N CB 0.000 38.539 38.487 0.087 0.000 1.341 349 N HN 0.000 nan 8.380 nan 0.000 0.667