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 1xxx_1_F DATA FIRST_RESID 5 DATA SEQUENCE GFDVAARLGT LLTAMVTPFS GDGSLDTATA ARLANHLVDQ GCDGLVVSGT DATA SEQUENCE TGESPTTTDG EKIELLRAVL EAVGDRARVI AGAGTYDTAH SIRLAKACAA DATA SEQUENCE EGAHGLLVVT PYYSKPPQRG LQAHFTAVAD ATELPMLLYD IPGRSAVPIE DATA SEQUENCE PDTIRALASH PNIVGVKDAK ADLHSGAQIM ADTGLAYYSG DDALNLPWLA DATA SEQUENCE MGATGFISVI AHLAAGQLRE LLSAFGSGDI ATARKINIAV APLCNAMSRL DATA SEQUENCE GGVTLSKAGL RLQGIDVGDP RLPQVAATPE QIDALAADMR AASVLR 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.973 3.960 0.021 0.000 0.244 5 G C 0.000 174.956 174.900 0.093 0.000 0.946 5 G CA 0.000 45.136 45.100 0.060 0.000 0.502 6 F N 3.417 123.368 119.950 0.001 0.000 2.445 6 F HA 0.615 5.158 4.527 0.026 0.000 0.359 6 F C -0.454 175.347 175.800 0.001 0.000 1.101 6 F CA -1.094 56.908 58.000 0.003 0.000 1.177 6 F CB 1.343 40.348 39.000 0.009 0.000 1.110 6 F HN 0.005 nan 8.300 nan 0.000 0.522 7 D N 6.392 126.403 120.400 -0.648 0.000 2.494 7 D HA 0.110 4.763 4.640 0.021 0.000 0.217 7 D C 1.097 177.050 176.300 -0.578 0.000 1.153 7 D CA 0.027 53.757 54.000 -0.450 0.000 0.954 7 D CB 0.819 41.438 40.800 -0.302 0.000 1.034 7 D HN 0.446 nan 8.370 nan 0.000 0.518 8 V N 3.658 123.393 119.914 -0.298 0.000 2.287 8 V HA -0.271 3.861 4.120 0.021 0.000 0.248 8 V C 2.553 178.633 176.094 -0.025 0.000 1.053 8 V CA 2.098 64.367 62.300 -0.052 0.000 1.027 8 V CB -0.770 31.175 31.823 0.203 0.000 0.646 8 V HN 0.612 nan 8.190 nan 0.000 0.447 9 A N -0.044 122.742 122.820 -0.057 0.000 1.940 9 A HA -0.118 4.214 4.320 0.021 0.000 0.219 9 A C 2.382 179.925 177.584 -0.067 0.000 1.176 9 A CA 2.270 54.283 52.037 -0.041 0.000 0.631 9 A CB -0.692 18.265 19.000 -0.073 0.000 0.814 9 A HN 0.594 nan 8.150 nan 0.000 0.446 10 A N -1.038 121.703 122.820 -0.132 0.000 1.898 10 A HA -0.017 4.315 4.320 0.021 0.000 0.214 10 A C 2.205 179.693 177.584 -0.160 0.000 1.183 10 A CA 1.019 52.971 52.037 -0.142 0.000 0.622 10 A CB -0.289 18.614 19.000 -0.161 0.000 0.824 10 A HN 0.363 nan 8.150 nan 0.000 0.444 11 R N -0.708 119.657 120.500 -0.224 0.000 2.153 11 R HA 0.189 4.542 4.340 0.021 0.000 0.218 11 R C 1.420 177.692 176.300 -0.046 0.000 1.072 11 R CA 0.855 56.843 56.100 -0.186 0.000 0.990 11 R CB -0.277 29.803 30.300 -0.367 0.000 0.889 11 R HN 0.544 nan 8.270 nan 0.000 0.452 12 L N -1.839 119.383 121.223 -0.001 0.000 2.766 12 L HA 0.300 4.653 4.340 0.021 0.000 0.241 12 L C 0.772 177.638 176.870 -0.007 0.000 1.080 12 L CA 0.328 55.182 54.840 0.023 0.000 0.909 12 L CB 0.552 42.656 42.059 0.074 0.000 1.277 12 L HN 0.265 nan 8.230 nan 0.000 0.510 13 G N 0.559 109.383 108.800 0.040 0.000 2.462 13 G HA2 -0.155 3.817 3.960 0.021 0.000 0.685 13 G HA3 -0.155 3.817 3.960 0.021 0.000 0.685 13 G C 0.205 175.187 174.900 0.136 0.000 1.295 13 G CA -0.039 45.081 45.100 0.034 0.000 0.941 13 G HN 0.064 nan 8.290 nan 0.000 0.554 14 T N -2.936 111.650 114.554 0.053 0.000 3.028 14 T HA 0.531 4.894 4.350 0.021 0.000 0.250 14 T C 0.505 175.179 174.700 -0.044 0.000 0.979 14 T CA 1.170 63.273 62.100 0.005 0.000 1.004 14 T CB 0.402 69.211 68.868 -0.098 0.000 1.120 14 T HN 1.527 nan 8.240 nan 0.000 0.482 15 L N 2.048 123.248 121.223 -0.039 0.000 2.377 15 L HA 0.732 5.085 4.340 0.021 0.000 0.270 15 L C -1.894 174.968 176.870 -0.013 0.000 0.991 15 L CA -1.233 53.595 54.840 -0.019 0.000 0.851 15 L CB 1.132 43.175 42.059 -0.026 0.000 1.218 15 L HN 0.162 nan 8.230 nan 0.000 0.420 16 L N 3.576 124.794 121.223 -0.009 0.000 2.346 16 L HA 0.666 5.018 4.340 0.021 0.000 0.274 16 L C 0.285 177.110 176.870 -0.076 0.000 1.007 16 L CA -0.266 54.532 54.840 -0.070 0.000 0.818 16 L CB 2.245 44.219 42.059 -0.141 0.000 1.284 16 L HN 0.456 nan 8.230 nan 0.000 0.424 17 T N 1.564 116.041 114.554 -0.128 0.000 2.771 17 T HA 0.472 4.835 4.350 0.021 0.000 0.291 17 T C 0.403 174.992 174.700 -0.184 0.000 0.954 17 T CA -0.491 61.481 62.100 -0.213 0.000 1.045 17 T CB 1.255 69.899 68.868 -0.374 0.000 0.917 17 T HN 0.676 nan 8.240 nan 0.000 0.484 18 A N 5.314 128.050 122.820 -0.139 0.000 2.899 18 A HA 0.267 4.600 4.320 0.021 0.000 0.287 18 A C 0.537 178.130 177.584 0.016 0.000 1.715 18 A CA -0.187 51.812 52.037 -0.063 0.000 1.393 18 A CB -0.749 18.240 19.000 -0.019 0.000 1.070 18 A HN 0.903 nan 8.150 nan 0.000 0.587 19 M N 3.556 123.142 119.600 -0.023 0.000 2.228 19 M HA 0.291 4.784 4.480 0.021 0.000 0.351 19 M C 0.431 176.844 176.300 0.187 0.000 1.233 19 M CA -0.299 55.055 55.300 0.090 0.000 1.129 19 M CB 0.723 33.322 32.600 -0.001 0.000 1.604 19 M HN 0.587 nan 8.290 nan 0.000 0.457 20 V N 2.459 122.566 119.914 0.322 0.000 3.139 20 V HA 0.206 4.339 4.120 0.021 0.000 0.307 20 V C 0.059 176.095 176.094 -0.097 0.000 1.095 20 V CA -0.340 61.954 62.300 -0.010 0.000 1.160 20 V CB 0.434 32.154 31.823 -0.173 0.000 1.003 20 V HN 0.854 nan 8.190 nan 0.000 0.489 21 T N 5.508 119.908 114.554 -0.256 0.000 2.781 21 T HA 0.427 4.790 4.350 0.021 0.000 0.305 21 T C -2.505 171.759 174.700 -0.727 0.000 1.001 21 T CA -0.819 61.045 62.100 -0.394 0.000 0.950 21 T CB 0.993 69.638 68.868 -0.372 0.000 0.955 21 T HN 0.714 nan 8.240 nan 0.000 0.471 22 P HA 0.256 nan 4.420 nan 0.000 0.268 22 P C -0.826 176.232 177.300 -0.404 0.000 1.204 22 P CA -0.068 62.811 63.100 -0.370 0.000 0.768 22 P CB 0.291 31.901 31.700 -0.149 0.000 0.842 23 F N 0.166 120.112 119.950 -0.006 0.000 2.522 23 F HA 0.356 4.896 4.527 0.021 0.000 0.324 23 F C 1.069 176.864 175.800 -0.007 0.000 1.077 23 F CA -0.920 57.076 58.000 -0.006 0.000 0.944 23 F CB 1.532 40.527 39.000 -0.009 0.000 1.175 23 F HN 0.150 nan 8.300 nan 0.000 0.468 24 S N 0.758 116.581 115.700 0.204 0.000 2.608 24 S HA 0.128 4.611 4.470 0.021 0.000 0.261 24 S C 1.409 176.061 174.600 0.086 0.000 1.314 24 S CA -0.019 58.244 58.200 0.104 0.000 0.992 24 S CB 1.050 64.293 63.200 0.071 0.000 0.935 24 S HN 0.935 nan 8.310 nan 0.000 0.564 25 G N 1.407 110.237 108.800 0.050 0.000 2.505 25 G HA2 -0.288 3.684 3.960 0.021 0.000 0.220 25 G HA3 -0.288 3.684 3.960 0.021 0.000 0.220 25 G C 0.842 175.755 174.900 0.022 0.000 1.145 25 G CA 1.384 46.504 45.100 0.033 0.000 0.761 25 G HN 0.866 nan 8.290 nan 0.000 0.571 26 D N -0.845 119.564 120.400 0.015 0.000 2.363 26 D HA 0.263 4.916 4.640 0.021 0.000 0.226 26 D C 1.722 178.006 176.300 -0.027 0.000 1.020 26 D CA 0.925 54.922 54.000 -0.005 0.000 0.892 26 D CB -0.417 40.380 40.800 -0.006 0.000 0.900 26 D HN 0.599 nan 8.370 nan 0.000 0.531 27 G N -0.126 108.664 108.800 -0.017 0.000 2.213 27 G HA2 -0.285 3.688 3.960 0.021 0.000 0.236 27 G HA3 -0.285 3.688 3.960 0.021 0.000 0.236 27 G C 0.474 175.273 174.900 -0.170 0.000 0.991 27 G CA 0.315 45.351 45.100 -0.107 0.000 0.629 27 G HN 0.857 nan 8.290 nan 0.000 0.517 28 S N 0.422 116.100 115.700 -0.036 0.000 2.600 28 S HA 0.636 5.119 4.470 0.021 0.000 0.265 28 S C 0.537 175.238 174.600 0.169 0.000 1.325 28 S CA -0.142 58.062 58.200 0.006 0.000 1.002 28 S CB 1.830 65.041 63.200 0.018 0.000 0.921 28 S HN 1.488 nan 8.310 nan 0.000 0.554 29 L N 1.551 122.892 121.223 0.196 0.000 2.540 29 L HA 0.257 4.610 4.340 0.021 0.000 0.276 29 L C -0.092 176.874 176.870 0.159 0.000 1.212 29 L CA 0.847 55.851 54.840 0.274 0.000 0.893 29 L CB -0.003 42.162 42.059 0.178 0.000 1.138 29 L HN 0.836 nan 8.230 nan 0.000 0.491 30 D N 2.447 122.923 120.400 0.126 0.000 2.460 30 D HA 0.158 4.811 4.640 0.021 0.000 0.268 30 D C 1.075 177.390 176.300 0.024 0.000 1.153 30 D CA 0.341 54.377 54.000 0.061 0.000 0.929 30 D CB 0.790 41.620 40.800 0.050 0.000 1.015 30 D HN 0.750 nan 8.370 nan 0.000 0.502 31 T N -0.350 114.220 114.554 0.027 0.000 2.904 31 T HA -0.036 4.327 4.350 0.021 0.000 0.267 31 T C 1.908 176.613 174.700 0.008 0.000 1.059 31 T CA 0.819 62.928 62.100 0.015 0.000 1.137 31 T CB 0.011 68.890 68.868 0.018 0.000 0.879 31 T HN 0.195 nan 8.240 nan 0.000 0.467 32 A N 1.815 124.642 122.820 0.011 0.000 1.902 32 A HA -0.045 4.288 4.320 0.021 0.000 0.217 32 A C 2.612 180.198 177.584 0.003 0.000 1.181 32 A CA 2.074 54.116 52.037 0.008 0.000 0.623 32 A CB -1.462 17.544 19.000 0.009 0.000 0.818 32 A HN 0.525 nan 8.150 nan 0.000 0.443 33 T N 0.124 114.678 114.554 -0.001 0.000 2.821 33 T HA 0.062 4.425 4.350 0.021 0.000 0.267 33 T C 2.182 176.876 174.700 -0.010 0.000 1.046 33 T CA 1.270 63.365 62.100 -0.009 0.000 1.139 33 T CB -0.365 68.493 68.868 -0.016 0.000 0.871 33 T HN 0.583 nan 8.240 nan 0.000 0.454 34 A N 1.452 124.264 122.820 -0.015 0.000 1.933 34 A HA 0.116 4.448 4.320 0.021 0.000 0.218 34 A C 2.606 180.191 177.584 0.001 0.000 1.175 34 A CA 1.808 53.836 52.037 -0.015 0.000 0.628 34 A CB -0.984 18.002 19.000 -0.023 0.000 0.814 34 A HN 0.506 nan 8.150 nan 0.000 0.444 35 A N -0.064 122.759 122.820 0.005 0.000 1.930 35 A HA -0.130 4.203 4.320 0.021 0.000 0.217 35 A C 2.243 179.839 177.584 0.021 0.000 1.175 35 A CA 1.396 53.439 52.037 0.011 0.000 0.627 35 A CB -0.410 18.596 19.000 0.009 0.000 0.815 35 A HN 0.584 nan 8.150 nan 0.000 0.443 36 R N -1.048 119.464 120.500 0.019 0.000 2.066 36 R HA -0.068 4.285 4.340 0.021 0.000 0.232 36 R C 2.119 178.455 176.300 0.060 0.000 1.131 36 R CA 1.342 57.460 56.100 0.030 0.000 0.955 36 R CB -0.732 29.574 30.300 0.009 0.000 0.851 36 R HN 0.444 nan 8.270 nan 0.000 0.432 37 L N 1.247 122.499 121.223 0.047 0.000 2.012 37 L HA -0.162 4.191 4.340 0.021 0.000 0.210 37 L C 2.345 179.277 176.870 0.103 0.000 1.073 37 L CA 2.092 56.983 54.840 0.086 0.000 0.748 37 L CB -0.744 41.350 42.059 0.058 0.000 0.891 37 L HN 0.191 nan 8.230 nan 0.000 0.431 38 A N -0.601 122.250 122.820 0.051 0.000 1.902 38 A HA -0.234 4.098 4.320 0.021 0.000 0.217 38 A C 2.153 179.755 177.584 0.030 0.000 1.181 38 A CA 1.918 53.971 52.037 0.027 0.000 0.623 38 A CB -0.832 18.174 19.000 0.011 0.000 0.818 38 A HN 0.638 nan 8.150 nan 0.000 0.443 39 N N -1.012 117.715 118.700 0.045 0.000 2.120 39 N HA -0.194 4.558 4.740 0.021 0.000 0.188 39 N C 1.704 177.247 175.510 0.054 0.000 1.024 39 N CA 1.823 54.898 53.050 0.041 0.000 0.852 39 N CB -0.543 37.970 38.487 0.044 0.000 1.003 39 N HN 0.819 nan 8.380 nan 0.000 0.424 40 H N 0.995 120.064 119.070 -0.001 0.000 2.353 40 H HA 0.066 4.635 4.556 0.021 0.000 0.300 40 H C 2.153 177.480 175.328 -0.002 0.000 1.090 40 H CA 1.354 57.404 56.048 0.002 0.000 1.327 40 H CB -0.326 29.441 29.762 0.008 0.000 1.383 40 H HN 0.090 nan 8.280 nan 0.000 0.508 41 L N -0.615 120.548 121.223 -0.101 0.000 2.109 41 L HA -0.106 4.247 4.340 0.021 0.000 0.207 41 L C 2.489 179.274 176.870 -0.142 0.000 1.086 41 L CA 0.786 55.528 54.840 -0.163 0.000 0.760 41 L CB -0.208 41.810 42.059 -0.068 0.000 0.910 41 L HN 0.219 nan 8.230 nan 0.000 0.437 42 V N -0.400 119.463 119.914 -0.086 0.000 2.307 42 V HA -0.251 3.882 4.120 0.021 0.000 0.245 42 V C 2.053 178.101 176.094 -0.077 0.000 1.045 42 V CA 1.735 63.995 62.300 -0.066 0.000 1.024 42 V CB -0.489 31.313 31.823 -0.035 0.000 0.651 42 V HN 0.404 nan 8.190 nan 0.000 0.449 43 D N -0.293 120.057 120.400 -0.083 0.000 2.149 43 D HA -0.165 4.488 4.640 0.021 0.000 0.198 43 D C 2.239 178.474 176.300 -0.109 0.000 0.990 43 D CA 0.987 54.941 54.000 -0.077 0.000 0.839 43 D CB -0.229 40.540 40.800 -0.051 0.000 0.948 43 D HN 0.363 nan 8.370 nan 0.000 0.460 44 Q N -0.794 118.890 119.800 -0.193 0.000 2.436 44 Q HA 0.094 4.447 4.340 0.021 0.000 0.209 44 Q C 1.395 177.335 176.000 -0.100 0.000 0.965 44 Q CA 0.978 56.672 55.803 -0.182 0.000 0.910 44 Q CB 0.711 29.260 28.738 -0.315 0.000 0.980 44 Q HN 0.446 nan 8.270 nan 0.000 0.491 45 G N -0.706 108.043 108.800 -0.084 0.000 2.273 45 G HA2 -0.185 3.787 3.960 0.021 0.000 0.162 45 G HA3 -0.185 3.787 3.960 0.021 0.000 0.162 45 G C 0.133 175.004 174.900 -0.048 0.000 1.006 45 G CA -0.248 44.821 45.100 -0.053 0.000 0.704 45 G HN 0.275 nan 8.290 nan 0.000 0.487 46 C N 2.525 121.788 119.300 -0.060 0.000 2.637 46 C HA 0.486 4.959 4.460 0.021 0.000 0.418 46 C C 1.313 176.273 174.990 -0.049 0.000 1.319 46 C CA 0.603 59.589 59.018 -0.053 0.000 1.949 46 C CB 0.808 28.508 27.740 -0.067 0.000 2.639 46 C HN 0.594 nan 8.230 nan 0.000 0.594 47 D N 0.494 120.868 120.400 -0.044 0.000 2.398 47 D HA 0.298 4.951 4.640 0.021 0.000 0.210 47 D C 0.482 176.759 176.300 -0.039 0.000 1.094 47 D CA 0.073 54.048 54.000 -0.042 0.000 0.839 47 D CB 0.235 41.009 40.800 -0.044 0.000 0.963 47 D HN 0.702 nan 8.370 nan 0.000 0.506 48 G N -0.421 108.353 108.800 -0.044 0.000 2.692 48 G HA2 0.620 4.593 3.960 0.021 0.000 0.291 48 G HA3 0.620 4.593 3.960 0.021 0.000 0.291 48 G C -1.878 172.985 174.900 -0.060 0.000 1.423 48 G CA -0.924 44.149 45.100 -0.044 0.000 0.843 48 G HN 0.096 nan 8.290 nan 0.000 0.486 49 L N 0.148 121.337 121.223 -0.056 0.000 2.445 49 L HA 0.553 4.906 4.340 0.021 0.000 0.262 49 L C -0.608 176.213 176.870 -0.081 0.000 0.974 49 L CA -1.162 53.634 54.840 -0.074 0.000 0.822 49 L CB 2.563 44.589 42.059 -0.055 0.000 1.339 49 L HN 0.306 nan 8.230 nan 0.000 0.409 50 V N 3.207 123.060 119.914 -0.102 0.000 2.383 50 V HA 0.390 4.523 4.120 0.021 0.000 0.275 50 V C 0.044 176.100 176.094 -0.062 0.000 1.036 50 V CA -0.635 61.607 62.300 -0.096 0.000 0.889 50 V CB 1.708 33.452 31.823 -0.132 0.000 0.985 50 V HN 0.496 nan 8.190 nan 0.000 0.459 51 V N 2.098 121.984 119.914 -0.047 0.000 2.630 51 V HA 0.708 4.840 4.120 0.021 0.000 0.305 51 V C 0.484 176.568 176.094 -0.016 0.000 1.046 51 V CA -0.400 61.883 62.300 -0.029 0.000 0.934 51 V CB 1.370 33.175 31.823 -0.029 0.000 1.003 51 V HN 0.966 nan 8.190 nan 0.000 0.451 52 S N 1.469 117.167 115.700 -0.004 0.000 3.641 52 S HA -0.129 4.354 4.470 0.021 0.000 0.346 52 S C 0.740 175.354 174.600 0.023 0.000 1.074 52 S CA 0.768 58.976 58.200 0.014 0.000 1.026 52 S CB -1.806 61.406 63.200 0.021 0.000 0.908 52 S HN 1.862 nan 8.310 nan 0.000 0.479 53 G N 0.972 109.784 108.800 0.020 0.000 2.510 53 G HA2 0.495 4.468 3.960 0.021 0.000 0.280 53 G HA3 0.495 4.468 3.960 0.021 0.000 0.280 53 G C 0.933 175.866 174.900 0.054 0.000 1.386 53 G CA 0.194 45.320 45.100 0.043 0.000 1.047 53 G HN 0.368 nan 8.290 nan 0.000 0.527 54 T N 0.094 114.700 114.554 0.088 0.000 2.665 54 T HA -0.165 4.198 4.350 0.021 0.000 0.268 54 T C 2.481 177.205 174.700 0.040 0.000 1.035 54 T CA 2.127 64.261 62.100 0.057 0.000 1.151 54 T CB -0.537 68.390 68.868 0.098 0.000 0.862 54 T HN 0.417 nan 8.240 nan 0.000 0.438 55 T N 1.077 115.666 114.554 0.057 0.000 2.951 55 T HA 0.068 4.431 4.350 0.021 0.000 0.268 55 T C 2.051 176.765 174.700 0.024 0.000 1.073 55 T CA 0.996 63.125 62.100 0.048 0.000 1.134 55 T CB -0.490 68.436 68.868 0.097 0.000 0.884 55 T HN 0.537 nan 8.240 nan 0.000 0.479 56 G N 0.747 109.562 108.800 0.025 0.000 3.061 56 G HA2 0.110 4.082 3.960 0.021 0.000 0.208 56 G HA3 0.110 4.082 3.960 0.021 0.000 0.208 56 G C 0.135 175.040 174.900 0.010 0.000 1.175 56 G CA -0.218 44.879 45.100 -0.006 0.000 0.812 56 G HN 0.577 nan 8.290 nan 0.000 0.523 57 E N -0.236 119.983 120.200 0.031 0.000 2.389 57 E HA -0.284 4.079 4.350 0.021 0.000 0.243 57 E C 1.885 178.533 176.600 0.080 0.000 1.154 57 E CA 0.216 56.658 56.400 0.071 0.000 0.723 57 E CB -1.544 28.258 29.700 0.169 0.000 1.261 57 E HN 0.652 nan 8.360 nan 0.000 0.390 58 S N -1.169 114.558 115.700 0.045 0.000 2.400 58 S HA -0.201 4.281 4.470 0.021 0.000 0.234 58 S C -0.693 173.923 174.600 0.027 0.000 1.049 58 S CA 1.471 59.697 58.200 0.042 0.000 1.039 58 S CB -0.842 62.379 63.200 0.034 0.000 0.856 58 S HN 0.233 nan 8.310 nan 0.000 0.465 59 P HA 0.007 nan 4.420 nan 0.000 0.220 59 P C 1.463 178.759 177.300 -0.007 0.000 1.148 59 P CA 1.699 64.768 63.100 -0.052 0.000 0.803 59 P CB -0.359 31.267 31.700 -0.124 0.000 0.782 60 T N -5.856 108.711 114.554 0.022 0.000 3.054 60 T HA 0.127 4.490 4.350 0.021 0.000 0.255 60 T C 0.632 175.347 174.700 0.024 0.000 1.035 60 T CA -0.157 61.949 62.100 0.010 0.000 0.941 60 T CB -0.904 67.960 68.868 -0.007 0.000 1.026 60 T HN 0.089 nan 8.240 nan 0.000 0.533 61 T N 1.197 115.800 114.554 0.081 0.000 2.929 61 T HA 0.580 4.943 4.350 0.021 0.000 0.284 61 T C 0.341 175.088 174.700 0.078 0.000 1.014 61 T CA -0.546 61.612 62.100 0.097 0.000 1.051 61 T CB 1.476 70.443 68.868 0.166 0.000 1.028 61 T HN 0.330 nan 8.240 nan 0.000 0.485 62 T N -0.025 114.568 114.554 0.066 0.000 2.849 62 T HA 0.237 4.600 4.350 0.021 0.000 0.284 62 T C 0.667 175.419 174.700 0.086 0.000 1.004 62 T CA -0.587 61.553 62.100 0.067 0.000 1.021 62 T CB 0.429 69.321 68.868 0.041 0.000 1.013 62 T HN 0.520 nan 8.240 nan 0.000 0.527 63 D N 1.635 122.096 120.400 0.102 0.000 2.133 63 D HA -0.057 4.596 4.640 0.021 0.000 0.195 63 D C 2.313 178.655 176.300 0.070 0.000 0.997 63 D CA 1.878 55.942 54.000 0.107 0.000 0.840 63 D CB -0.978 39.895 40.800 0.122 0.000 0.947 63 D HN 0.821 nan 8.370 nan 0.000 0.452 64 G N 0.658 109.490 108.800 0.055 0.000 2.446 64 G HA2 -0.282 3.691 3.960 0.021 0.000 0.217 64 G HA3 -0.282 3.691 3.960 0.021 0.000 0.217 64 G C 1.551 176.479 174.900 0.046 0.000 1.168 64 G CA 0.745 45.870 45.100 0.042 0.000 0.771 64 G HN 0.306 nan 8.290 nan 0.000 0.551 65 E N 0.353 120.587 120.200 0.057 0.000 2.077 65 E HA -0.099 4.264 4.350 0.021 0.000 0.193 65 E C 2.567 179.207 176.600 0.067 0.000 0.989 65 E CA 0.977 57.420 56.400 0.072 0.000 0.800 65 E CB -0.078 29.683 29.700 0.101 0.000 0.746 65 E HN 0.375 nan 8.360 nan 0.000 0.452 66 K N 0.356 120.796 120.400 0.066 0.000 2.063 66 K HA -0.161 4.172 4.320 0.021 0.000 0.208 66 K C 2.085 178.703 176.600 0.031 0.000 1.048 66 K CA 0.984 57.301 56.287 0.050 0.000 0.928 66 K CB -0.050 32.481 32.500 0.051 0.000 0.713 66 K HN 0.107 nan 8.250 nan 0.000 0.442 67 I N 1.401 121.990 120.570 0.032 0.000 2.202 67 I HA -0.197 3.986 4.170 0.021 0.000 0.242 67 I C 2.321 178.446 176.117 0.014 0.000 1.091 67 I CA 1.431 62.742 61.300 0.019 0.000 1.368 67 I CB -0.932 37.081 38.000 0.021 0.000 1.058 67 I HN 0.279 nan 8.210 nan 0.000 0.410 68 E N 0.510 120.723 120.200 0.022 0.000 2.204 68 E HA -0.233 4.130 4.350 0.021 0.000 0.194 68 E C 2.205 178.815 176.600 0.017 0.000 0.989 68 E CA 0.679 57.091 56.400 0.019 0.000 0.824 68 E CB 0.082 29.798 29.700 0.027 0.000 0.756 68 E HN 0.245 nan 8.360 nan 0.000 0.477 69 L N 0.699 121.934 121.223 0.021 0.000 2.027 69 L HA -0.122 4.231 4.340 0.021 0.000 0.206 69 L C 2.186 179.053 176.870 -0.005 0.000 1.074 69 L CA 1.236 56.081 54.840 0.009 0.000 0.745 69 L CB -0.683 41.382 42.059 0.011 0.000 0.898 69 L HN 0.212 nan 8.230 nan 0.000 0.433 70 L N 0.137 121.355 121.223 -0.008 0.000 1.990 70 L HA -0.257 4.096 4.340 0.021 0.000 0.213 70 L C 2.758 179.609 176.870 -0.032 0.000 1.072 70 L CA 2.219 57.044 54.840 -0.026 0.000 0.755 70 L CB -0.906 41.136 42.059 -0.028 0.000 0.889 70 L HN 0.404 nan 8.230 nan 0.000 0.432 71 R N -0.745 119.743 120.500 -0.020 0.000 2.115 71 R HA -0.263 4.089 4.340 0.021 0.000 0.239 71 R C 2.140 178.431 176.300 -0.015 0.000 1.133 71 R CA 2.136 58.226 56.100 -0.017 0.000 0.935 71 R CB -0.622 29.675 30.300 -0.006 0.000 0.853 71 R HN 0.554 nan 8.270 nan 0.000 0.433 72 A N -0.080 122.736 122.820 -0.008 0.000 1.877 72 A HA -0.110 4.223 4.320 0.021 0.000 0.216 72 A C 2.322 179.902 177.584 -0.007 0.000 1.186 72 A CA 1.715 53.750 52.037 -0.004 0.000 0.620 72 A CB -0.570 18.430 19.000 0.001 0.000 0.822 72 A HN 0.271 nan 8.150 nan 0.000 0.443 73 V N 0.072 119.978 119.914 -0.013 0.000 2.407 73 V HA -0.243 3.890 4.120 0.021 0.000 0.248 73 V C 2.551 178.636 176.094 -0.015 0.000 1.055 73 V CA 1.802 64.094 62.300 -0.013 0.000 1.049 73 V CB -0.759 31.052 31.823 -0.020 0.000 0.662 73 V HN 0.551 nan 8.190 nan 0.000 0.455 74 L N -0.103 121.100 121.223 -0.033 0.000 1.970 74 L HA -0.229 4.124 4.340 0.021 0.000 0.212 74 L C 2.700 179.566 176.870 -0.007 0.000 1.071 74 L CA 2.184 56.998 54.840 -0.042 0.000 0.751 74 L CB -0.597 41.417 42.059 -0.076 0.000 0.889 74 L HN 0.365 nan 8.230 nan 0.000 0.432 75 E N 0.317 120.513 120.200 -0.006 0.000 2.077 75 E HA -0.218 4.144 4.350 0.021 0.000 0.193 75 E C 2.029 178.635 176.600 0.010 0.000 0.989 75 E CA 1.571 57.973 56.400 0.005 0.000 0.800 75 E CB -0.156 29.546 29.700 0.003 0.000 0.746 75 E HN 0.384 nan 8.360 nan 0.000 0.452 76 A N -0.073 122.752 122.820 0.008 0.000 1.883 76 A HA -0.125 4.208 4.320 0.021 0.000 0.217 76 A C 2.062 179.655 177.584 0.015 0.000 1.186 76 A CA 2.522 54.566 52.037 0.011 0.000 0.624 76 A CB -0.313 18.693 19.000 0.010 0.000 0.822 76 A HN 0.589 nan 8.150 nan 0.000 0.444 77 V N -4.739 115.186 119.914 0.019 0.000 3.440 77 V HA 0.444 4.577 4.120 0.021 0.000 0.301 77 V C 1.575 177.699 176.094 0.050 0.000 1.555 77 V CA 0.517 62.832 62.300 0.024 0.000 1.095 77 V CB -0.441 31.391 31.823 0.015 0.000 0.936 77 V HN 0.372 nan 8.190 nan 0.000 0.452 78 G N 0.676 109.518 108.800 0.070 0.000 2.432 78 G HA2 -0.169 3.804 3.960 0.021 0.000 0.219 78 G HA3 -0.169 3.804 3.960 0.021 0.000 0.219 78 G C 0.961 175.945 174.900 0.139 0.000 1.135 78 G CA 1.300 46.496 45.100 0.160 0.000 0.767 78 G HN 0.502 nan 8.290 nan 0.000 0.550 79 D N 0.111 120.550 120.400 0.064 0.000 2.264 79 D HA -0.036 4.616 4.640 0.021 0.000 0.208 79 D C 2.467 178.768 176.300 0.001 0.000 0.966 79 D CA 0.817 54.835 54.000 0.030 0.000 0.864 79 D CB 0.027 40.839 40.800 0.019 0.000 0.933 79 D HN 0.629 nan 8.370 nan 0.000 0.499 80 R N -0.819 119.684 120.500 0.004 0.000 2.531 80 R HA 0.594 4.947 4.340 0.021 0.000 0.316 80 R C -0.232 176.055 176.300 -0.022 0.000 0.955 80 R CA -0.270 55.821 56.100 -0.016 0.000 1.120 80 R CB 0.909 31.202 30.300 -0.012 0.000 1.361 80 R HN -0.049 nan 8.270 nan 0.000 0.534 81 A N 1.546 124.362 122.820 -0.006 0.000 2.574 81 A HA 0.616 4.949 4.320 0.021 0.000 0.297 81 A C -1.214 176.386 177.584 0.026 0.000 1.062 81 A CA -1.066 50.967 52.037 -0.007 0.000 0.686 81 A CB 1.333 20.333 19.000 0.000 0.000 1.285 81 A HN 0.132 nan 8.150 nan 0.000 0.403 82 R N 0.990 121.489 120.500 -0.002 0.000 2.347 82 R HA 0.387 4.740 4.340 0.021 0.000 0.304 82 R C -0.758 175.665 176.300 0.205 0.000 1.072 82 R CA -0.379 55.776 56.100 0.092 0.000 0.980 82 R CB 0.353 30.638 30.300 -0.024 0.000 0.986 82 R HN 0.365 nan 8.270 nan 0.000 0.448 83 V N 5.769 125.945 119.914 0.436 0.000 2.294 83 V HA 0.219 4.352 4.120 0.021 0.000 0.272 83 V C 0.027 176.120 176.094 -0.002 0.000 1.027 83 V CA -0.717 61.631 62.300 0.079 0.000 0.823 83 V CB 0.881 32.669 31.823 -0.057 0.000 1.030 83 V HN 0.451 nan 8.190 nan 0.000 0.457 84 I N 4.295 124.855 120.570 -0.016 0.000 2.353 84 I HA 0.668 4.851 4.170 0.021 0.000 0.293 84 I C 0.591 176.676 176.117 -0.053 0.000 0.992 84 I CA -0.555 60.722 61.300 -0.038 0.000 1.268 84 I CB 1.619 39.574 38.000 -0.075 0.000 1.387 84 I HN 0.608 nan 8.210 nan 0.000 0.478 85 A N 4.629 127.423 122.820 -0.044 0.000 2.304 85 A HA 0.735 5.068 4.320 0.021 0.000 0.323 85 A C 0.380 177.951 177.584 -0.022 0.000 1.195 85 A CA -0.540 51.476 52.037 -0.035 0.000 0.826 85 A CB 0.563 19.544 19.000 -0.033 0.000 1.184 85 A HN 0.838 nan 8.150 nan 0.000 0.496 86 G N 1.174 109.968 108.800 -0.011 0.000 2.335 86 G HA2 0.536 4.509 3.960 0.021 0.000 0.268 86 G HA3 0.536 4.509 3.960 0.021 0.000 0.268 86 G C 0.141 175.051 174.900 0.016 0.000 1.228 86 G CA 0.575 45.684 45.100 0.016 0.000 0.968 86 G HN 1.545 nan 8.290 nan 0.000 0.459 87 A N 2.579 125.411 122.820 0.019 0.000 2.483 87 A HA 0.855 5.188 4.320 0.021 0.000 0.308 87 A C 0.202 177.795 177.584 0.015 0.000 1.291 87 A CA -0.067 51.968 52.037 -0.003 0.000 0.774 87 A CB 0.904 19.897 19.000 -0.011 0.000 1.134 87 A HN 1.891 nan 8.150 nan 0.000 0.471 88 G N 1.454 110.257 108.800 0.005 0.000 1.895 88 G HA2 0.550 4.523 3.960 0.021 0.000 0.302 88 G HA3 0.550 4.523 3.960 0.021 0.000 0.302 88 G C -0.595 174.338 174.900 0.054 0.000 1.691 88 G CA 0.293 45.427 45.100 0.057 0.000 0.929 88 G HN 1.314 nan 8.290 nan 0.000 0.629 89 T N -0.892 113.647 114.554 -0.025 0.000 2.676 89 T HA 0.579 4.941 4.350 0.021 0.000 0.269 89 T C 1.154 175.651 174.700 -0.338 0.000 0.952 89 T CA -0.431 61.605 62.100 -0.106 0.000 1.040 89 T CB 0.979 69.858 68.868 0.018 0.000 1.352 89 T HN 1.086 nan 8.240 nan 0.000 0.554 90 Y N -0.578 119.269 120.300 -0.755 0.000 2.462 90 Y HA 0.383 4.945 4.550 0.020 0.000 0.293 90 Y C 0.130 175.854 175.900 -0.292 0.000 1.195 90 Y CA -0.986 56.718 58.100 -0.660 0.000 1.276 90 Y CB 0.102 38.178 38.460 -0.639 0.000 1.082 90 Y HN 0.391 nan 8.280 nan 0.000 0.514 91 D N 1.255 121.736 120.400 0.136 0.000 2.471 91 D HA 0.150 4.803 4.640 0.021 0.000 0.245 91 D C 0.473 176.862 176.300 0.148 0.000 1.116 91 D CA -0.322 53.738 54.000 0.100 0.000 0.853 91 D CB 2.184 43.119 40.800 0.225 0.000 1.123 91 D HN 0.077 nan 8.370 nan 0.000 0.540 92 T N 2.291 116.926 114.554 0.135 0.000 2.674 92 T HA -0.091 4.272 4.350 0.021 0.000 0.265 92 T C 1.863 176.601 174.700 0.063 0.000 1.039 92 T CA 1.698 63.897 62.100 0.165 0.000 1.150 92 T CB -0.098 68.858 68.868 0.148 0.000 0.864 92 T HN 0.565 nan 8.240 nan 0.000 0.427 93 A N 0.760 123.620 122.820 0.067 0.000 1.978 93 A HA -0.201 4.131 4.320 0.021 0.000 0.220 93 A C 2.057 179.710 177.584 0.115 0.000 1.170 93 A CA 2.021 54.093 52.037 0.059 0.000 0.636 93 A CB -0.948 18.077 19.000 0.042 0.000 0.810 93 A HN 0.793 nan 8.150 nan 0.000 0.448 94 H N -0.493 118.593 119.070 0.028 0.000 2.333 94 H HA -0.062 4.507 4.556 0.022 0.000 0.302 94 H C 2.241 177.594 175.328 0.041 0.000 1.075 94 H CA 1.113 57.187 56.048 0.042 0.000 1.348 94 H CB 0.225 30.029 29.762 0.071 0.000 1.393 94 H HN 0.496 nan 8.280 nan 0.000 0.509 95 S N 0.774 116.476 115.700 0.003 0.000 2.383 95 S HA -0.159 4.324 4.470 0.021 0.000 0.229 95 S C 2.170 176.740 174.600 -0.050 0.000 1.030 95 S CA 1.369 59.520 58.200 -0.081 0.000 1.002 95 S CB -0.203 62.971 63.200 -0.043 0.000 0.829 95 S HN 0.372 nan 8.310 nan 0.000 0.467 96 I N 1.264 121.818 120.570 -0.026 0.000 2.202 96 I HA -0.189 3.993 4.170 0.021 0.000 0.242 96 I C 2.752 178.876 176.117 0.011 0.000 1.091 96 I CA 1.164 62.449 61.300 -0.026 0.000 1.368 96 I CB -0.287 37.700 38.000 -0.023 0.000 1.058 96 I HN 0.179 nan 8.210 nan 0.000 0.410 97 R N 0.157 120.690 120.500 0.056 0.000 2.096 97 R HA -0.228 4.125 4.340 0.021 0.000 0.240 97 R C 2.280 178.622 176.300 0.069 0.000 1.139 97 R CA 1.530 57.676 56.100 0.077 0.000 0.952 97 R CB -0.660 29.720 30.300 0.133 0.000 0.854 97 R HN 0.239 nan 8.270 nan 0.000 0.436 98 L N 0.669 121.933 121.223 0.068 0.000 2.093 98 L HA -0.039 4.314 4.340 0.021 0.000 0.208 98 L C 2.238 179.111 176.870 0.005 0.000 1.085 98 L CA 1.784 56.643 54.840 0.031 0.000 0.755 98 L CB -0.747 41.285 42.059 -0.045 0.000 0.904 98 L HN 0.131 nan 8.230 nan 0.000 0.435 99 A N -0.298 122.517 122.820 -0.010 0.000 1.851 99 A HA -0.268 4.065 4.320 0.021 0.000 0.216 99 A C 2.331 179.912 177.584 -0.005 0.000 1.195 99 A CA 2.187 54.215 52.037 -0.015 0.000 0.622 99 A CB -0.570 18.412 19.000 -0.029 0.000 0.831 99 A HN 0.488 nan 8.150 nan 0.000 0.444 100 K N -0.338 120.063 120.400 0.001 0.000 2.103 100 K HA -0.066 4.267 4.320 0.021 0.000 0.207 100 K C 2.240 178.844 176.600 0.008 0.000 1.048 100 K CA 1.130 57.420 56.287 0.005 0.000 0.930 100 K CB -0.353 32.153 32.500 0.010 0.000 0.716 100 K HN 0.456 nan 8.250 nan 0.000 0.444 101 A N 0.865 123.694 122.820 0.015 0.000 1.972 101 A HA -0.186 4.147 4.320 0.021 0.000 0.219 101 A C 2.311 179.898 177.584 0.004 0.000 1.169 101 A CA 1.477 53.523 52.037 0.015 0.000 0.635 101 A CB -0.862 18.155 19.000 0.028 0.000 0.810 101 A HN 0.420 nan 8.150 nan 0.000 0.446 102 C N -1.339 117.960 119.300 -0.001 0.000 2.486 102 C HA 0.198 4.670 4.460 0.021 0.000 0.279 102 C C 3.297 178.274 174.990 -0.021 0.000 1.302 102 C CA 0.462 59.471 59.018 -0.015 0.000 1.720 102 C CB -1.208 26.522 27.740 -0.017 0.000 2.030 102 C HN 0.714 nan 8.230 nan 0.000 0.490 103 A N 0.867 123.680 122.820 -0.011 0.000 1.902 103 A HA 0.030 4.363 4.320 0.021 0.000 0.217 103 A C 2.358 179.938 177.584 -0.006 0.000 1.181 103 A CA 2.094 54.127 52.037 -0.007 0.000 0.623 103 A CB -0.910 18.091 19.000 0.002 0.000 0.818 103 A HN 0.570 nan 8.150 nan 0.000 0.443 104 A N -0.677 122.141 122.820 -0.003 0.000 1.972 104 A HA -0.125 4.208 4.320 0.021 0.000 0.219 104 A C 1.881 179.460 177.584 -0.008 0.000 1.169 104 A CA 1.677 53.713 52.037 -0.001 0.000 0.635 104 A CB -0.347 18.655 19.000 0.003 0.000 0.810 104 A HN 0.426 nan 8.150 nan 0.000 0.446 105 E N -1.337 118.853 120.200 -0.016 0.000 2.274 105 E HA 0.074 4.436 4.350 0.021 0.000 0.194 105 E C 1.306 177.879 176.600 -0.045 0.000 0.996 105 E CA 0.901 57.285 56.400 -0.027 0.000 0.840 105 E CB -0.223 29.458 29.700 -0.031 0.000 0.772 105 E HN 0.854 nan 8.360 nan 0.000 0.491 106 G N 0.514 109.282 108.800 -0.052 0.000 2.141 106 G HA2 -0.181 3.792 3.960 0.021 0.000 0.164 106 G HA3 -0.181 3.792 3.960 0.021 0.000 0.164 106 G C 0.399 175.189 174.900 -0.182 0.000 1.009 106 G CA 0.056 45.111 45.100 -0.075 0.000 0.677 106 G HN 0.477 nan 8.290 nan 0.000 0.508 107 A N -0.471 122.257 122.820 -0.153 0.000 2.520 107 A HA 0.513 4.846 4.320 0.021 0.000 0.235 107 A C 0.943 178.431 177.584 -0.161 0.000 1.065 107 A CA 1.258 53.173 52.037 -0.203 0.000 0.764 107 A CB 0.074 19.017 19.000 -0.095 0.000 1.002 107 A HN 0.687 nan 8.150 nan 0.000 0.502 108 H N 0.726 119.797 119.070 0.001 0.000 2.544 108 H HA 0.354 4.922 4.556 0.021 0.000 0.269 108 H C 1.109 176.452 175.328 0.026 0.000 0.970 108 H CA 0.566 56.623 56.048 0.014 0.000 1.219 108 H CB 0.471 30.236 29.762 0.005 0.000 1.421 108 H HN 0.877 nan 8.280 nan 0.000 0.555 109 G N -0.401 108.455 108.800 0.093 0.000 2.506 109 G HA2 0.465 4.437 3.960 0.021 0.000 0.292 109 G HA3 0.465 4.437 3.960 0.021 0.000 0.292 109 G C -1.964 172.938 174.900 0.004 0.000 1.425 109 G CA -0.921 44.213 45.100 0.055 0.000 0.788 109 G HN 0.017 nan 8.290 nan 0.000 0.490 110 L N -0.185 121.032 121.223 -0.011 0.000 2.354 110 L HA 0.724 5.077 4.340 0.021 0.000 0.269 110 L C -0.962 175.890 176.870 -0.030 0.000 1.005 110 L CA -1.048 53.781 54.840 -0.019 0.000 0.819 110 L CB 2.207 44.258 42.059 -0.013 0.000 1.311 110 L HN 0.472 nan 8.230 nan 0.000 0.423 111 L N 3.149 124.359 121.223 -0.022 0.000 2.325 111 L HA 0.646 4.999 4.340 0.021 0.000 0.281 111 L C -0.998 175.919 176.870 0.078 0.000 1.004 111 L CA -0.254 54.578 54.840 -0.014 0.000 0.823 111 L CB 1.756 43.771 42.059 -0.073 0.000 1.236 111 L HN 0.290 nan 8.230 nan 0.000 0.415 112 V N 6.184 126.187 119.914 0.148 0.000 2.380 112 V HA 0.373 4.506 4.120 0.021 0.000 0.286 112 V C -0.077 176.273 176.094 0.428 0.000 1.015 112 V CA -0.739 61.721 62.300 0.267 0.000 0.834 112 V CB 1.558 33.557 31.823 0.293 0.000 1.009 112 V HN 0.589 nan 8.190 nan 0.000 0.428 113 V N 4.776 124.913 119.914 0.373 0.000 2.775 113 V HA 0.299 4.431 4.120 0.021 0.000 0.299 113 V C 0.937 177.210 176.094 0.297 0.000 1.062 113 V CA 0.259 62.757 62.300 0.330 0.000 1.063 113 V CB 1.928 33.892 31.823 0.234 0.000 0.994 113 V HN 0.996 nan 8.190 nan 0.000 0.483 114 T N 8.978 123.705 114.554 0.289 0.000 2.866 114 T HA 0.078 4.441 4.350 0.021 0.000 0.293 114 T C -2.457 172.190 174.700 -0.088 0.000 1.005 114 T CA -0.136 62.066 62.100 0.171 0.000 1.162 114 T CB 0.261 69.223 68.868 0.155 0.000 0.968 114 T HN 0.622 nan 8.240 nan 0.000 0.530 115 P HA 0.015 nan 4.420 nan 0.000 0.260 115 P C -0.589 176.564 177.300 -0.244 0.000 1.172 115 P CA 0.185 62.980 63.100 -0.509 0.000 0.760 115 P CB -0.046 31.273 31.700 -0.635 0.000 0.773 116 Y N 2.680 122.987 120.300 0.013 0.000 2.374 116 Y HA 0.370 4.933 4.550 0.022 0.000 0.322 116 Y C 1.608 177.659 175.900 0.253 0.000 1.275 116 Y CA -1.079 57.059 58.100 0.064 0.000 1.307 116 Y CB -0.077 38.377 38.460 -0.011 0.000 1.282 116 Y HN 0.519 nan 8.280 nan 0.000 0.509 117 Y N -0.010 120.436 120.300 0.244 0.000 2.760 117 Y HA -0.439 4.123 4.550 0.021 0.000 0.484 117 Y C 1.912 177.887 175.900 0.124 0.000 1.172 117 Y CA 3.118 61.345 58.100 0.212 0.000 2.808 117 Y CB -1.942 36.731 38.460 0.356 0.000 0.948 117 Y HN 0.775 nan 8.280 nan 0.000 0.551 118 S N 0.980 116.648 115.700 -0.053 0.000 2.527 118 S HA 0.113 4.595 4.470 0.021 0.000 0.222 118 S C 0.715 175.208 174.600 -0.178 0.000 0.985 118 S CA 0.641 58.695 58.200 -0.244 0.000 0.921 118 S CB -0.262 62.853 63.200 -0.142 0.000 0.772 118 S HN 0.530 nan 8.310 nan 0.000 0.529 119 K N 1.526 121.862 120.400 -0.107 0.000 3.653 119 K HA -0.097 4.236 4.320 0.021 0.000 0.275 119 K C -2.572 173.979 176.600 -0.082 0.000 0.962 119 K CA 0.395 56.635 56.287 -0.079 0.000 0.773 119 K CB -1.716 30.737 32.500 -0.078 0.000 1.463 119 K HN 0.476 nan 8.250 nan 0.000 0.450 120 P HA 0.104 nan 4.420 nan 0.000 0.270 120 P C -2.128 175.141 177.300 -0.051 0.000 1.223 120 P CA -0.956 62.092 63.100 -0.086 0.000 0.785 120 P CB 0.007 31.634 31.700 -0.120 0.000 0.923 121 P HA 0.092 nan 4.420 nan 0.000 0.274 121 P C 0.854 178.156 177.300 0.003 0.000 1.256 121 P CA -0.149 62.943 63.100 -0.013 0.000 0.795 121 P CB 0.689 32.383 31.700 -0.010 0.000 1.038 122 Q N 0.789 120.602 119.800 0.022 0.000 2.152 122 Q HA -0.191 4.162 4.340 0.021 0.000 0.206 122 Q C 2.114 178.146 176.000 0.054 0.000 0.985 122 Q CA 1.876 57.707 55.803 0.047 0.000 0.863 122 Q CB -0.546 28.222 28.738 0.051 0.000 0.904 122 Q HN 0.607 nan 8.270 nan 0.000 0.422 123 R N -0.494 120.028 120.500 0.036 0.000 2.148 123 R HA -0.009 4.344 4.340 0.021 0.000 0.227 123 R C 2.083 178.403 176.300 0.033 0.000 1.103 123 R CA 1.375 57.498 56.100 0.038 0.000 0.983 123 R CB -0.627 29.689 30.300 0.027 0.000 0.874 123 R HN 0.169 nan 8.270 nan 0.000 0.451 124 G N 1.927 110.734 108.800 0.013 0.000 2.394 124 G HA2 -0.111 3.862 3.960 0.021 0.000 0.215 124 G HA3 -0.111 3.862 3.960 0.021 0.000 0.215 124 G C 1.565 176.460 174.900 -0.009 0.000 1.165 124 G CA 0.362 45.458 45.100 -0.007 0.000 0.784 124 G HN 0.150 nan 8.290 nan 0.000 0.535 125 L N -0.164 121.057 121.223 -0.003 0.000 2.017 125 L HA -0.149 4.204 4.340 0.021 0.000 0.208 125 L C 3.116 180.090 176.870 0.172 0.000 1.073 125 L CA 1.241 56.086 54.840 0.008 0.000 0.745 125 L CB -0.599 41.534 42.059 0.123 0.000 0.894 125 L HN 0.251 nan 8.230 nan 0.000 0.432 126 Q N -0.149 119.762 119.800 0.185 0.000 2.029 126 Q HA -0.286 4.067 4.340 0.021 0.000 0.209 126 Q C 2.384 178.478 176.000 0.157 0.000 0.999 126 Q CA 2.214 58.135 55.803 0.196 0.000 0.857 126 Q CB -0.299 28.511 28.738 0.120 0.000 0.926 126 Q HN 0.589 nan 8.270 nan 0.000 0.415 127 A N -0.006 122.870 122.820 0.094 0.000 1.933 127 A HA -0.242 4.090 4.320 0.021 0.000 0.218 127 A C 1.738 179.351 177.584 0.048 0.000 1.175 127 A CA 1.951 54.025 52.037 0.062 0.000 0.628 127 A CB -0.821 18.203 19.000 0.040 0.000 0.814 127 A HN 0.564 nan 8.150 nan 0.000 0.444 128 H N -1.500 117.521 119.070 -0.082 0.000 2.270 128 H HA -0.144 4.423 4.556 0.019 0.000 0.299 128 H C 1.625 176.865 175.328 -0.146 0.000 1.077 128 H CA 2.324 58.266 56.048 -0.176 0.000 1.294 128 H CB -0.403 29.152 29.762 -0.345 0.000 1.371 128 H HN 0.378 nan 8.280 nan 0.000 0.491 129 F N 0.363 120.302 119.950 -0.019 0.000 2.216 129 F HA -0.160 4.379 4.527 0.020 0.000 0.300 129 F C 2.753 178.435 175.800 -0.196 0.000 1.085 129 F CA 1.629 59.562 58.000 -0.113 0.000 1.326 129 F CB -0.863 38.136 39.000 -0.002 0.000 1.027 129 F HN 0.233 nan 8.300 nan 0.000 0.497 130 T N -0.474 114.117 114.554 0.062 0.000 2.812 130 T HA -0.093 4.270 4.350 0.021 0.000 0.264 130 T C 2.305 176.964 174.700 -0.068 0.000 1.042 130 T CA 1.219 63.308 62.100 -0.019 0.000 1.140 130 T CB -0.524 68.394 68.868 0.082 0.000 0.870 130 T HN 0.261 nan 8.240 nan 0.000 0.445 131 A N 0.923 123.699 122.820 -0.074 0.000 1.898 131 A HA -0.031 4.301 4.320 0.021 0.000 0.216 131 A C 2.536 180.045 177.584 -0.126 0.000 1.181 131 A CA 1.264 53.252 52.037 -0.082 0.000 0.620 131 A CB -0.943 18.005 19.000 -0.086 0.000 0.819 131 A HN 0.353 nan 8.150 nan 0.000 0.442 132 V N -0.084 119.702 119.914 -0.213 0.000 2.343 132 V HA -0.236 3.897 4.120 0.021 0.000 0.247 132 V C 3.034 179.041 176.094 -0.145 0.000 1.051 132 V CA 1.857 64.043 62.300 -0.191 0.000 1.036 132 V CB -1.247 30.422 31.823 -0.256 0.000 0.654 132 V HN 0.604 nan 8.190 nan 0.000 0.451 133 A N -0.238 122.451 122.820 -0.218 0.000 1.933 133 A HA -0.246 4.086 4.320 0.021 0.000 0.218 133 A C 1.953 179.433 177.584 -0.172 0.000 1.175 133 A CA 1.993 53.812 52.037 -0.363 0.000 0.628 133 A CB -0.535 17.883 19.000 -0.969 0.000 0.814 133 A HN 0.530 nan 8.150 nan 0.000 0.444 134 D N -0.242 120.127 120.400 -0.052 0.000 2.269 134 D HA 0.087 4.739 4.640 0.021 0.000 0.208 134 D C 2.093 178.414 176.300 0.035 0.000 0.963 134 D CA 1.072 55.129 54.000 0.094 0.000 0.864 134 D CB -0.207 40.651 40.800 0.095 0.000 0.936 134 D HN 0.430 nan 8.370 nan 0.000 0.505 135 A N 0.190 123.004 122.820 -0.009 0.000 1.969 135 A HA -0.006 4.327 4.320 0.021 0.000 0.218 135 A C 1.494 179.079 177.584 0.001 0.000 1.169 135 A CA 1.703 53.735 52.037 -0.010 0.000 0.635 135 A CB -0.216 18.766 19.000 -0.030 0.000 0.810 135 A HN 0.373 nan 8.150 nan 0.000 0.445 136 T N -5.320 109.235 114.554 0.002 0.000 2.716 136 T HA 0.552 4.915 4.350 0.021 0.000 0.286 136 T C -0.334 174.378 174.700 0.021 0.000 1.052 136 T CA -0.396 61.709 62.100 0.010 0.000 1.024 136 T CB 1.258 70.127 68.868 0.002 0.000 1.349 136 T HN -0.064 nan 8.240 nan 0.000 0.525 137 E N 0.256 120.470 120.200 0.022 0.000 2.501 137 E HA 0.360 4.723 4.350 0.021 0.000 0.201 137 E C 0.235 176.849 176.600 0.023 0.000 1.016 137 E CA -0.206 56.211 56.400 0.027 0.000 0.920 137 E CB -0.041 29.675 29.700 0.028 0.000 1.023 137 E HN 0.546 nan 8.360 nan 0.000 0.474 138 L N 3.607 124.840 121.223 0.018 0.000 2.426 138 L HA 0.165 4.517 4.340 0.021 0.000 0.271 138 L C -1.876 174.988 176.870 -0.010 0.000 1.169 138 L CA -1.603 53.251 54.840 0.023 0.000 0.836 138 L CB 0.022 42.093 42.059 0.020 0.000 1.112 138 L HN -0.189 nan 8.230 nan 0.000 0.465 139 P HA 0.049 nan 4.420 nan 0.000 0.268 139 P C -0.913 176.358 177.300 -0.048 0.000 1.205 139 P CA -0.074 62.974 63.100 -0.088 0.000 0.771 139 P CB 0.995 32.708 31.700 0.022 0.000 0.858 140 M N 3.623 123.169 119.600 -0.090 0.000 2.327 140 M HA 0.406 4.899 4.480 0.021 0.000 0.298 140 M C -1.735 174.513 176.300 -0.087 0.000 1.065 140 M CA -0.894 54.361 55.300 -0.074 0.000 0.916 140 M CB 1.471 34.017 32.600 -0.090 0.000 1.630 140 M HN 0.143 nan 8.290 nan 0.000 0.442 141 L N 5.598 126.775 121.223 -0.077 0.000 2.307 141 L HA 0.513 4.866 4.340 0.021 0.000 0.284 141 L C -0.773 176.034 176.870 -0.105 0.000 1.023 141 L CA -0.875 53.905 54.840 -0.101 0.000 0.810 141 L CB 1.633 43.622 42.059 -0.116 0.000 1.231 141 L HN 0.718 nan 8.230 nan 0.000 0.423 142 L N 3.109 124.216 121.223 -0.193 0.000 2.426 142 L HA 0.156 4.509 4.340 0.021 0.000 0.271 142 L C -0.697 176.153 176.870 -0.035 0.000 1.169 142 L CA -0.135 54.557 54.840 -0.248 0.000 0.836 142 L CB 0.157 41.910 42.059 -0.510 0.000 1.112 142 L HN 0.435 nan 8.230 nan 0.000 0.465 143 Y N 2.854 123.117 120.300 -0.062 0.000 2.464 143 Y HA 0.271 4.832 4.550 0.019 0.000 0.326 143 Y C -0.633 175.286 175.900 0.031 0.000 0.969 143 Y CA -1.912 56.176 58.100 -0.020 0.000 1.270 143 Y CB 0.894 39.371 38.460 0.030 0.000 1.103 143 Y HN 0.488 nan 8.280 nan 0.000 0.491 144 D N 6.667 127.167 120.400 0.168 0.000 2.380 144 D HA 0.222 4.875 4.640 0.021 0.000 0.230 144 D C -0.725 175.569 176.300 -0.010 0.000 1.154 144 D CA 0.237 54.266 54.000 0.048 0.000 0.859 144 D CB 0.095 40.928 40.800 0.054 0.000 1.045 144 D HN 0.671 nan 8.370 nan 0.000 0.495 145 I N 5.933 126.411 120.570 -0.153 0.000 2.867 145 I HA 0.236 4.418 4.170 0.021 0.000 0.282 145 I C -1.957 174.112 176.117 -0.079 0.000 1.437 145 I CA -1.891 59.309 61.300 -0.167 0.000 0.918 145 I CB 1.699 39.406 38.000 -0.488 0.000 1.612 145 I HN 0.138 nan 8.210 nan 0.000 0.592 146 P HA -0.061 nan 4.420 nan 0.000 0.222 146 P C 1.472 178.782 177.300 0.017 0.000 1.147 146 P CA 1.235 64.346 63.100 0.019 0.000 0.790 146 P CB 0.115 31.840 31.700 0.041 0.000 0.780 147 G N -0.007 108.802 108.800 0.014 0.000 2.471 147 G HA2 -0.187 3.786 3.960 0.021 0.000 0.219 147 G HA3 -0.187 3.786 3.960 0.021 0.000 0.219 147 G C 1.786 176.688 174.900 0.003 0.000 1.125 147 G CA 0.286 45.395 45.100 0.016 0.000 0.775 147 G HN 0.279 nan 8.290 nan 0.000 0.548 148 R N -0.372 120.115 120.500 -0.022 0.000 2.142 148 R HA 0.157 4.510 4.340 0.021 0.000 0.204 148 R C 2.624 178.928 176.300 0.006 0.000 1.059 148 R CA 0.733 56.812 56.100 -0.035 0.000 1.055 148 R CB -0.073 30.173 30.300 -0.091 0.000 0.976 148 R HN 0.216 nan 8.270 nan 0.000 0.483 149 S N 0.213 115.926 115.700 0.022 0.000 2.470 149 S HA 0.104 4.586 4.470 0.021 0.000 0.225 149 S C 1.097 175.755 174.600 0.097 0.000 1.006 149 S CA 0.684 58.947 58.200 0.105 0.000 0.934 149 S CB 0.686 63.935 63.200 0.081 0.000 0.778 149 S HN 0.508 nan 8.310 nan 0.000 0.517 150 A N -0.131 122.725 122.820 0.059 0.000 3.384 150 A HA -0.148 4.185 4.320 0.021 0.000 0.260 150 A C 0.439 178.043 177.584 0.033 0.000 1.168 150 A CA 0.793 52.859 52.037 0.049 0.000 1.253 150 A CB -2.277 16.759 19.000 0.060 0.000 1.122 150 A HN 1.203 nan 8.150 nan 0.000 0.934 151 V N -3.646 116.289 119.914 0.035 0.000 2.888 151 V HA 0.864 4.997 4.120 0.021 0.000 0.309 151 V C -2.917 173.205 176.094 0.046 0.000 1.114 151 V CA -1.698 60.621 62.300 0.032 0.000 0.940 151 V CB 2.255 34.089 31.823 0.020 0.000 1.021 151 V HN 0.371 nan 8.190 nan 0.000 0.426 152 P HA 0.532 nan 4.420 nan 0.000 0.279 152 P C -0.484 176.869 177.300 0.089 0.000 1.252 152 P CA -0.536 62.606 63.100 0.070 0.000 0.811 152 P CB 1.331 33.073 31.700 0.069 0.000 1.035 153 I N 1.641 122.272 120.570 0.101 0.000 2.308 153 I HA 0.131 4.314 4.170 0.021 0.000 0.293 153 I C 1.172 177.341 176.117 0.086 0.000 1.078 153 I CA -0.431 60.935 61.300 0.111 0.000 1.292 153 I CB -0.018 38.027 38.000 0.074 0.000 1.423 153 I HN 0.157 nan 8.210 nan 0.000 0.493 154 E N 8.476 128.726 120.200 0.083 0.000 2.418 154 E HA 0.035 4.398 4.350 0.021 0.000 0.261 154 E C -1.407 175.237 176.600 0.072 0.000 1.070 154 E CA -1.402 55.043 56.400 0.074 0.000 0.931 154 E CB 0.387 30.125 29.700 0.064 0.000 0.954 154 E HN 0.363 nan 8.360 nan 0.000 0.439 155 P HA -0.204 nan 4.420 nan 0.000 0.216 155 P C 0.613 177.949 177.300 0.060 0.000 1.154 155 P CA 1.356 64.501 63.100 0.075 0.000 0.865 155 P CB 0.298 32.041 31.700 0.072 0.000 0.789 156 D N -1.002 119.430 120.400 0.053 0.000 2.144 156 D HA -0.099 4.554 4.640 0.021 0.000 0.199 156 D C 1.944 178.273 176.300 0.048 0.000 0.984 156 D CA 1.391 55.419 54.000 0.046 0.000 0.834 156 D CB -0.929 39.897 40.800 0.042 0.000 0.955 156 D HN 0.178 nan 8.370 nan 0.000 0.465 157 T N 0.851 115.438 114.554 0.055 0.000 2.737 157 T HA -0.055 4.308 4.350 0.021 0.000 0.265 157 T C 2.246 176.970 174.700 0.039 0.000 1.038 157 T CA 0.544 62.681 62.100 0.062 0.000 1.144 157 T CB -0.179 68.741 68.868 0.087 0.000 0.866 157 T HN 0.156 nan 8.240 nan 0.000 0.434 158 I N 0.761 121.347 120.570 0.026 0.000 2.163 158 I HA -0.209 3.974 4.170 0.021 0.000 0.243 158 I C 2.829 178.952 176.117 0.011 0.000 1.085 158 I CA 1.421 62.717 61.300 -0.007 0.000 1.347 158 I CB -0.332 37.682 38.000 0.023 0.000 1.044 158 I HN 0.128 nan 8.210 nan 0.000 0.408 159 R N 0.630 121.150 120.500 0.034 0.000 2.081 159 R HA -0.128 4.225 4.340 0.021 0.000 0.235 159 R C 2.474 178.792 176.300 0.030 0.000 1.131 159 R CA 1.480 57.600 56.100 0.035 0.000 0.960 159 R CB -0.482 29.840 30.300 0.036 0.000 0.856 159 R HN 0.381 nan 8.270 nan 0.000 0.436 160 A N 1.039 123.880 122.820 0.034 0.000 1.902 160 A HA -0.131 4.202 4.320 0.021 0.000 0.217 160 A C 2.125 179.735 177.584 0.044 0.000 1.181 160 A CA 1.199 53.260 52.037 0.039 0.000 0.623 160 A CB -0.510 18.519 19.000 0.047 0.000 0.818 160 A HN 0.196 nan 8.150 nan 0.000 0.443 161 L N -0.828 120.416 121.223 0.034 0.000 2.201 161 L HA -0.141 4.212 4.340 0.021 0.000 0.212 161 L C 3.004 179.890 176.870 0.026 0.000 1.105 161 L CA 0.713 55.569 54.840 0.026 0.000 0.775 161 L CB -0.476 41.556 42.059 -0.046 0.000 0.913 161 L HN 0.438 nan 8.230 nan 0.000 0.440 162 A N 0.168 122.995 122.820 0.012 0.000 1.978 162 A HA -0.233 4.100 4.320 0.021 0.000 0.220 162 A C 2.462 180.060 177.584 0.023 0.000 1.170 162 A CA 2.030 54.074 52.037 0.012 0.000 0.636 162 A CB -0.602 18.410 19.000 0.020 0.000 0.810 162 A HN 0.518 nan 8.150 nan 0.000 0.448 163 S N -1.262 114.456 115.700 0.030 0.000 2.562 163 S HA -0.040 4.443 4.470 0.021 0.000 0.221 163 S C 0.820 175.423 174.600 0.004 0.000 0.975 163 S CA -0.128 58.079 58.200 0.012 0.000 0.918 163 S CB -0.619 62.585 63.200 0.005 0.000 0.772 163 S HN 0.608 nan 8.310 nan 0.000 0.531 164 H N 4.061 123.113 119.070 -0.031 0.000 3.004 164 H HA 0.130 4.694 4.556 0.013 0.000 0.316 164 H C -1.576 173.713 175.328 -0.065 0.000 1.014 164 H CA -1.006 55.019 56.048 -0.039 0.000 1.454 164 H CB 1.304 31.044 29.762 -0.035 0.000 1.472 164 H HN 0.167 nan 8.280 nan 0.000 0.571 165 P HA -0.121 nan 4.420 nan 0.000 0.220 165 P C 0.608 177.901 177.300 -0.012 0.000 1.148 165 P CA 0.994 64.035 63.100 -0.098 0.000 0.803 165 P CB 0.568 32.173 31.700 -0.158 0.000 0.782 166 N N -0.555 118.302 118.700 0.261 0.000 2.373 166 N HA 0.094 4.847 4.740 0.021 0.000 0.181 166 N C 0.724 176.198 175.510 -0.059 0.000 1.082 166 N CA 0.190 53.278 53.050 0.064 0.000 0.885 166 N CB 0.232 38.788 38.487 0.114 0.000 0.977 166 N HN 0.266 nan 8.380 nan 0.000 0.462 167 I N 1.995 122.563 120.570 -0.003 0.000 2.301 167 I HA 0.053 4.236 4.170 0.021 0.000 0.292 167 I C 1.252 177.304 176.117 -0.109 0.000 1.046 167 I CA -0.328 60.915 61.300 -0.095 0.000 1.282 167 I CB 1.151 39.093 38.000 -0.096 0.000 1.409 167 I HN -0.160 nan 8.210 nan 0.000 0.484 168 V N 2.566 122.399 119.914 -0.134 0.000 3.604 168 V HA 0.668 4.801 4.120 0.021 0.000 0.277 168 V C 0.589 176.677 176.094 -0.009 0.000 1.399 168 V CA 0.465 62.698 62.300 -0.112 0.000 1.034 168 V CB 0.211 31.885 31.823 -0.248 0.000 0.824 168 V HN 0.788 nan 8.190 nan 0.000 0.439 169 G N -0.610 108.161 108.800 -0.048 0.000 2.428 169 G HA2 0.547 4.520 3.960 0.021 0.000 0.304 169 G HA3 0.547 4.520 3.960 0.021 0.000 0.304 169 G C -1.954 172.827 174.900 -0.198 0.000 1.303 169 G CA 0.035 45.094 45.100 -0.069 0.000 0.825 169 G HN 0.471 nan 8.290 nan 0.000 0.484 170 V N 0.595 120.289 119.914 -0.367 0.000 2.623 170 V HA 0.510 4.643 4.120 0.021 0.000 0.304 170 V C -0.148 175.697 176.094 -0.416 0.000 1.054 170 V CA -0.929 61.056 62.300 -0.526 0.000 0.882 170 V CB 1.772 32.949 31.823 -1.077 0.000 1.002 170 V HN 0.809 nan 8.190 nan 0.000 0.424 171 K N 3.115 123.382 120.400 -0.221 0.000 2.284 171 K HA 0.332 4.665 4.320 0.021 0.000 0.287 171 K C -0.753 175.817 176.600 -0.050 0.000 1.081 171 K CA -0.284 55.897 56.287 -0.176 0.000 0.910 171 K CB 0.630 32.923 32.500 -0.344 0.000 1.088 171 K HN 0.832 nan 8.250 nan 0.000 0.478 172 D N 3.235 123.558 120.400 -0.129 0.000 2.233 172 D HA 0.312 4.965 4.640 0.021 0.000 0.240 172 D C -0.134 176.309 176.300 0.238 0.000 1.074 172 D CA -0.425 53.597 54.000 0.038 0.000 0.838 172 D CB 1.539 42.328 40.800 -0.018 0.000 1.124 172 D HN 0.517 nan 8.370 nan 0.000 0.475 173 A N 4.073 127.075 122.820 0.303 0.000 2.508 173 A HA 0.124 4.457 4.320 0.021 0.000 0.257 173 A C 1.580 179.305 177.584 0.236 0.000 1.226 173 A CA -0.327 51.881 52.037 0.285 0.000 0.947 173 A CB -0.066 19.092 19.000 0.264 0.000 1.079 173 A HN 0.561 nan 8.150 nan 0.000 0.531 174 K N -0.082 120.473 120.400 0.258 0.000 2.296 174 K HA 0.243 4.575 4.320 0.021 0.000 0.200 174 K C 0.988 177.723 176.600 0.224 0.000 1.048 174 K CA 1.028 57.441 56.287 0.210 0.000 0.966 174 K CB -0.206 32.410 32.500 0.194 0.000 0.754 174 K HN 0.898 nan 8.250 nan 0.000 0.466 175 A N 1.476 124.492 122.820 0.327 0.000 2.887 175 A HA -0.176 4.157 4.320 0.021 0.000 0.257 175 A C 0.023 177.661 177.584 0.090 0.000 1.372 175 A CA 1.103 53.254 52.037 0.190 0.000 0.879 175 A CB -2.229 16.827 19.000 0.094 0.000 1.082 175 A HN 0.566 nan 8.150 nan 0.000 0.703 176 D N 0.055 120.574 120.400 0.198 0.000 2.558 176 D HA 0.476 5.129 4.640 0.021 0.000 0.221 176 D C 1.151 177.501 176.300 0.084 0.000 1.143 176 D CA -0.106 53.973 54.000 0.133 0.000 1.010 176 D CB -0.323 40.580 40.800 0.171 0.000 1.068 176 D HN 0.479 nan 8.370 nan 0.000 0.511 177 L N 1.404 122.517 121.223 -0.183 0.000 2.083 177 L HA -0.151 4.202 4.340 0.021 0.000 0.209 177 L C 2.166 178.942 176.870 -0.157 0.000 1.083 177 L CA 0.929 55.469 54.840 -0.500 0.000 0.752 177 L CB -0.437 41.210 42.059 -0.686 0.000 0.899 177 L HN 0.422 nan 8.230 nan 0.000 0.433 178 H N -0.909 118.087 119.070 -0.123 0.000 2.321 178 H HA -0.174 4.396 4.556 0.024 0.000 0.300 178 H C 2.541 177.861 175.328 -0.014 0.000 1.087 178 H CA 1.889 57.900 56.048 -0.061 0.000 1.319 178 H CB 0.006 29.742 29.762 -0.043 0.000 1.379 178 H HN 0.195 nan 8.280 nan 0.000 0.501 179 S N -0.932 114.765 115.700 -0.004 0.000 2.355 179 S HA -0.087 4.396 4.470 0.021 0.000 0.222 179 S C 2.475 177.063 174.600 -0.019 0.000 1.031 179 S CA 1.218 59.402 58.200 -0.027 0.000 0.993 179 S CB -1.003 62.253 63.200 0.094 0.000 0.859 179 S HN 0.698 nan 8.310 nan 0.000 0.453 180 G N 0.885 109.738 108.800 0.088 0.000 2.440 180 G HA2 -0.080 3.893 3.960 0.021 0.000 0.218 180 G HA3 -0.080 3.893 3.960 0.021 0.000 0.218 180 G C 1.689 176.401 174.900 -0.314 0.000 1.154 180 G CA 1.040 46.075 45.100 -0.109 0.000 0.767 180 G HN 0.696 nan 8.290 nan 0.000 0.552 181 A N 0.488 123.232 122.820 -0.127 0.000 1.892 181 A HA -0.179 4.154 4.320 0.021 0.000 0.218 181 A C 2.349 179.842 177.584 -0.151 0.000 1.188 181 A CA 2.139 54.099 52.037 -0.129 0.000 0.631 181 A CB -0.494 18.447 19.000 -0.098 0.000 0.822 181 A HN 0.479 nan 8.150 nan 0.000 0.447 182 Q N -0.743 118.947 119.800 -0.183 0.000 2.079 182 Q HA -0.042 4.311 4.340 0.021 0.000 0.200 182 Q C 2.088 178.038 176.000 -0.082 0.000 0.974 182 Q CA 1.371 57.088 55.803 -0.144 0.000 0.840 182 Q CB -0.284 28.340 28.738 -0.191 0.000 0.898 182 Q HN 0.746 nan 8.270 nan 0.000 0.430 183 I N 0.387 120.917 120.570 -0.068 0.000 2.163 183 I HA -0.326 3.857 4.170 0.021 0.000 0.243 183 I C 2.420 178.538 176.117 0.002 0.000 1.085 183 I CA 1.199 62.501 61.300 0.003 0.000 1.347 183 I CB -0.243 37.816 38.000 0.099 0.000 1.044 183 I HN 0.317 nan 8.210 nan 0.000 0.408 184 M N 0.188 119.737 119.600 -0.085 0.000 2.080 184 M HA -0.237 4.256 4.480 0.021 0.000 0.260 184 M C 2.562 178.850 176.300 -0.020 0.000 1.068 184 M CA 2.184 57.454 55.300 -0.050 0.000 1.109 184 M CB -0.499 32.019 32.600 -0.138 0.000 1.342 184 M HN 0.345 nan 8.290 nan 0.000 0.405 185 A N -0.066 122.731 122.820 -0.039 0.000 1.933 185 A HA -0.176 4.157 4.320 0.021 0.000 0.218 185 A C 1.681 179.260 177.584 -0.008 0.000 1.175 185 A CA 1.944 53.968 52.037 -0.022 0.000 0.628 185 A CB -0.541 18.440 19.000 -0.032 0.000 0.814 185 A HN 0.413 nan 8.150 nan 0.000 0.444 186 D N -1.355 119.041 120.400 -0.007 0.000 2.240 186 D HA -0.033 4.620 4.640 0.021 0.000 0.206 186 D C 2.042 178.350 176.300 0.014 0.000 0.963 186 D CA 1.897 55.898 54.000 0.003 0.000 0.863 186 D CB -0.061 40.741 40.800 0.003 0.000 0.973 186 D HN 0.615 nan 8.370 nan 0.000 0.501 187 T N -4.188 110.381 114.554 0.024 0.000 2.971 187 T HA 0.339 4.702 4.350 0.021 0.000 0.252 187 T C 1.720 176.442 174.700 0.037 0.000 1.022 187 T CA 0.762 62.881 62.100 0.032 0.000 0.980 187 T CB 0.887 69.782 68.868 0.044 0.000 1.044 187 T HN 0.119 nan 8.240 nan 0.000 0.501 188 G N 1.839 110.662 108.800 0.039 0.000 2.189 188 G HA2 -0.245 3.728 3.960 0.021 0.000 0.267 188 G HA3 -0.245 3.728 3.960 0.021 0.000 0.267 188 G C 0.085 175.026 174.900 0.068 0.000 0.975 188 G CA 0.313 45.441 45.100 0.046 0.000 0.644 188 G HN 0.667 nan 8.290 nan 0.000 0.537 189 L N 0.814 122.089 121.223 0.086 0.000 2.559 189 L HA 0.343 4.696 4.340 0.021 0.000 0.282 189 L C 1.330 178.293 176.870 0.154 0.000 1.232 189 L CA 0.368 55.274 54.840 0.110 0.000 0.885 189 L CB 0.454 42.593 42.059 0.134 0.000 1.131 189 L HN 0.427 nan 8.230 nan 0.000 0.498 190 A N 4.344 127.226 122.820 0.103 0.000 2.354 190 A HA 0.457 4.790 4.320 0.021 0.000 0.269 190 A C -1.021 176.595 177.584 0.053 0.000 1.109 190 A CA -0.169 51.898 52.037 0.051 0.000 0.800 190 A CB 0.209 19.214 19.000 0.008 0.000 1.045 190 A HN 0.509 nan 8.150 nan 0.000 0.489 191 Y N 0.211 120.336 120.300 -0.291 0.000 2.409 191 Y HA 0.529 5.088 4.550 0.014 0.000 0.339 191 Y C -0.752 174.824 175.900 -0.540 0.000 1.033 191 Y CA -0.383 57.486 58.100 -0.386 0.000 1.094 191 Y CB 1.676 39.808 38.460 -0.546 0.000 1.210 191 Y HN 0.610 nan 8.280 nan 0.000 0.456 192 Y N 0.437 120.577 120.300 -0.267 0.000 2.393 192 Y HA 0.306 4.867 4.550 0.019 0.000 0.341 192 Y C 0.294 176.007 175.900 -0.313 0.000 0.988 192 Y CA -0.898 57.081 58.100 -0.203 0.000 1.078 192 Y CB 2.061 40.421 38.460 -0.168 0.000 1.203 192 Y HN 0.484 nan 8.280 nan 0.000 0.453 193 S N 1.771 117.469 115.700 -0.003 0.000 2.509 193 S HA 0.181 4.664 4.470 0.021 0.000 0.287 193 S C 0.954 175.596 174.600 0.070 0.000 1.248 193 S CA 0.283 58.492 58.200 0.013 0.000 1.089 193 S CB -0.194 63.182 63.200 0.293 0.000 0.900 193 S HN 0.990 nan 8.310 nan 0.000 0.496 194 G N 3.116 111.942 108.800 0.043 0.000 3.502 194 G HA2 0.201 4.174 3.960 0.021 0.000 0.267 194 G HA3 0.201 4.174 3.960 0.021 0.000 0.267 194 G C -0.332 174.651 174.900 0.138 0.000 1.090 194 G CA -0.280 44.850 45.100 0.051 0.000 0.795 194 G HN 0.679 nan 8.290 nan 0.000 0.535 195 D N -0.209 120.287 120.400 0.159 0.000 2.575 195 D HA 0.183 4.836 4.640 0.021 0.000 0.250 195 D C 0.355 176.691 176.300 0.061 0.000 1.279 195 D CA -0.586 53.493 54.000 0.132 0.000 0.925 195 D CB 1.445 42.351 40.800 0.176 0.000 1.261 195 D HN -0.158 nan 8.370 nan 0.000 0.567 196 D N 2.637 123.033 120.400 -0.005 0.000 2.158 196 D HA -0.181 4.471 4.640 0.021 0.000 0.197 196 D C 1.736 177.982 176.300 -0.091 0.000 0.995 196 D CA 1.276 55.217 54.000 -0.099 0.000 0.846 196 D CB 0.204 40.959 40.800 -0.076 0.000 0.941 196 D HN 0.591 nan 8.370 nan 0.000 0.456 197 A N 0.517 123.322 122.820 -0.025 0.000 1.986 197 A HA -0.145 4.188 4.320 0.021 0.000 0.220 197 A C 2.158 179.726 177.584 -0.027 0.000 1.171 197 A CA 1.040 53.065 52.037 -0.020 0.000 0.640 197 A CB -0.445 18.558 19.000 0.005 0.000 0.811 197 A HN 0.273 nan 8.150 nan 0.000 0.451 198 L N -0.666 120.561 121.223 0.008 0.000 2.728 198 L HA 0.084 4.437 4.340 0.021 0.000 0.238 198 L C 1.363 178.274 176.870 0.068 0.000 1.143 198 L CA -0.346 54.505 54.840 0.019 0.000 0.937 198 L CB -0.272 41.813 42.059 0.044 0.000 1.225 198 L HN 0.222 nan 8.230 nan 0.000 0.507 199 N N 1.166 119.816 118.700 -0.084 0.000 2.036 199 N HA -0.259 4.494 4.740 0.021 0.000 0.199 199 N C 1.730 177.248 175.510 0.014 0.000 1.036 199 N CA 1.652 54.520 53.050 -0.303 0.000 0.870 199 N CB -0.314 37.528 38.487 -1.074 0.000 1.055 199 N HN 0.209 nan 8.380 nan 0.000 0.436 200 L N 1.513 122.721 121.223 -0.025 0.000 2.027 200 L HA 0.022 4.375 4.340 0.021 0.000 0.206 200 L C -0.989 175.878 176.870 -0.005 0.000 1.074 200 L CA 1.712 56.569 54.840 0.028 0.000 0.745 200 L CB -1.642 40.456 42.059 0.065 0.000 0.898 200 L HN 0.072 nan 8.230 nan 0.000 0.433 201 P HA -0.204 nan 4.420 nan 0.000 0.216 201 P C 1.232 178.464 177.300 -0.114 0.000 1.153 201 P CA 1.903 64.942 63.100 -0.103 0.000 0.858 201 P CB -0.263 31.315 31.700 -0.203 0.000 0.789 202 W N -0.790 120.500 121.300 -0.017 0.000 2.358 202 W HA -0.088 4.583 4.660 0.019 0.000 0.303 202 W C 2.259 178.728 176.519 -0.083 0.000 1.208 202 W CA 0.346 57.688 57.345 -0.006 0.000 1.274 202 W CB -0.684 28.819 29.460 0.070 0.000 1.138 202 W HN -0.138 nan 8.180 nan 0.000 0.515 203 L N -0.231 121.030 121.223 0.062 0.000 2.046 203 L HA -0.247 4.106 4.340 0.021 0.000 0.208 203 L C 2.646 179.290 176.870 -0.377 0.000 1.077 203 L CA 1.293 55.928 54.840 -0.342 0.000 0.747 203 L CB -1.276 40.247 42.059 -0.893 0.000 0.896 203 L HN 0.013 nan 8.230 nan 0.000 0.432 204 A N -0.296 122.400 122.820 -0.208 0.000 1.917 204 A HA -0.235 4.098 4.320 0.021 0.000 0.219 204 A C 2.120 179.773 177.584 0.114 0.000 1.182 204 A CA 1.686 53.814 52.037 0.152 0.000 0.633 204 A CB -0.365 18.728 19.000 0.154 0.000 0.819 204 A HN 0.339 nan 8.150 nan 0.000 0.448 205 M N -1.490 118.149 119.600 0.065 0.000 2.659 205 M HA 0.128 4.620 4.480 0.021 0.000 0.243 205 M C 1.451 177.812 176.300 0.100 0.000 1.111 205 M CA 0.996 56.341 55.300 0.075 0.000 1.070 205 M CB -0.860 31.766 32.600 0.042 0.000 1.525 205 M HN 0.847 nan 8.290 nan 0.000 0.517 206 G N 0.127 108.980 108.800 0.088 0.000 2.163 206 G HA2 -0.109 3.864 3.960 0.021 0.000 0.213 206 G HA3 -0.109 3.864 3.960 0.021 0.000 0.213 206 G C 0.354 175.259 174.900 0.007 0.000 0.991 206 G CA 0.017 45.143 45.100 0.044 0.000 0.653 206 G HN 0.762 nan 8.290 nan 0.000 0.518 207 A N 0.052 122.903 122.820 0.052 0.000 2.555 207 A HA 0.541 4.873 4.320 0.021 0.000 0.233 207 A C 1.631 179.100 177.584 -0.192 0.000 1.060 207 A CA 1.695 53.703 52.037 -0.049 0.000 0.759 207 A CB 0.200 19.230 19.000 0.049 0.000 0.995 207 A HN 0.778 nan 8.150 nan 0.000 0.506 208 T N 0.945 115.266 114.554 -0.388 0.000 2.904 208 T HA 0.370 4.733 4.350 0.021 0.000 0.267 208 T C 1.074 175.503 174.700 -0.451 0.000 1.059 208 T CA 1.535 63.359 62.100 -0.459 0.000 1.137 208 T CB -0.189 68.264 68.868 -0.692 0.000 0.879 208 T HN 1.549 nan 8.240 nan 0.000 0.467 209 G N -0.200 108.314 108.800 -0.477 0.000 2.360 209 G HA2 0.456 4.429 3.960 0.021 0.000 0.276 209 G HA3 0.456 4.429 3.960 0.021 0.000 0.276 209 G C -1.936 172.969 174.900 0.009 0.000 1.256 209 G CA -1.060 43.800 45.100 -0.400 0.000 0.890 209 G HN 0.241 nan 8.290 nan 0.000 0.486 210 F N 0.113 120.161 119.950 0.164 0.000 2.520 210 F HA 0.658 5.197 4.527 0.020 0.000 0.322 210 F C 0.118 175.968 175.800 0.083 0.000 1.103 210 F CA -0.970 57.100 58.000 0.118 0.000 0.926 210 F CB 2.493 41.523 39.000 0.050 0.000 1.154 210 F HN 0.089 nan 8.300 nan 0.000 0.453 211 I N 2.548 123.236 120.570 0.197 0.000 2.337 211 I HA 0.196 4.378 4.170 0.021 0.000 0.285 211 I C -0.177 175.942 176.117 0.003 0.000 1.041 211 I CA -0.118 61.171 61.300 -0.018 0.000 1.199 211 I CB 1.179 39.052 38.000 -0.213 0.000 1.370 211 I HN 0.493 nan 8.210 nan 0.000 0.470 212 S N 4.221 119.934 115.700 0.021 0.000 2.537 212 S HA 0.485 4.968 4.470 0.021 0.000 0.301 212 S C 0.714 175.314 174.600 -0.000 0.000 1.092 212 S CA -0.614 57.599 58.200 0.023 0.000 1.048 212 S CB 1.949 65.188 63.200 0.066 0.000 1.053 212 S HN 0.332 nan 8.310 nan 0.000 0.501 213 V N 5.252 125.193 119.914 0.045 0.000 2.492 213 V HA 0.007 4.140 4.120 0.021 0.000 0.241 213 V C 2.097 178.305 176.094 0.189 0.000 1.041 213 V CA 1.509 63.893 62.300 0.141 0.000 1.057 213 V CB -0.601 31.296 31.823 0.122 0.000 0.711 213 V HN 0.932 nan 8.190 nan 0.000 0.468 214 I N -0.098 120.528 120.570 0.092 0.000 2.916 214 I HA -0.009 4.174 4.170 0.021 0.000 0.267 214 I C 2.211 178.376 176.117 0.080 0.000 1.263 214 I CA 1.349 62.701 61.300 0.086 0.000 1.471 214 I CB -0.590 37.433 38.000 0.039 0.000 1.089 214 I HN 0.145 nan 8.210 nan 0.000 0.468 215 A N 1.344 124.189 122.820 0.042 0.000 2.024 215 A HA -0.247 4.086 4.320 0.021 0.000 0.220 215 A C 1.883 179.465 177.584 -0.003 0.000 1.164 215 A CA 1.931 53.973 52.037 0.008 0.000 0.643 215 A CB -1.294 17.690 19.000 -0.027 0.000 0.806 215 A HN 0.658 nan 8.150 nan 0.000 0.451 216 H N -0.616 118.474 119.070 0.033 0.000 2.390 216 H HA -0.084 4.485 4.556 0.021 0.000 0.298 216 H C 1.656 177.029 175.328 0.076 0.000 1.106 216 H CA 2.039 58.116 56.048 0.049 0.000 1.297 216 H CB -0.064 29.716 29.762 0.030 0.000 1.375 216 H HN 0.456 nan 8.280 nan 0.000 0.509 217 L N -2.053 119.279 121.223 0.182 0.000 2.537 217 L HA 0.331 4.684 4.340 0.021 0.000 0.224 217 L C 1.280 178.209 176.870 0.098 0.000 1.065 217 L CA 0.516 55.435 54.840 0.132 0.000 0.860 217 L CB 0.561 42.678 42.059 0.096 0.000 1.086 217 L HN 0.137 nan 8.230 nan 0.000 0.482 218 A N -0.558 122.308 122.820 0.076 0.000 2.585 218 A HA 0.619 4.951 4.320 0.021 0.000 0.281 218 A C 1.515 179.126 177.584 0.045 0.000 0.945 218 A CA 0.421 52.491 52.037 0.056 0.000 1.031 218 A CB 0.040 19.070 19.000 0.051 0.000 1.221 218 A HN 0.124 nan 8.150 nan 0.000 0.496 219 A N 0.152 122.987 122.820 0.025 0.000 1.908 219 A HA 0.070 4.403 4.320 0.021 0.000 0.218 219 A C 2.270 179.863 177.584 0.015 0.000 1.181 219 A CA 2.326 54.368 52.037 0.008 0.000 0.627 219 A CB -1.051 17.920 19.000 -0.048 0.000 0.818 219 A HN 1.061 nan 8.150 nan 0.000 0.445 220 G N -0.980 107.820 108.800 0.001 0.000 2.491 220 G HA2 -0.300 3.673 3.960 0.021 0.000 0.218 220 G HA3 -0.300 3.673 3.960 0.021 0.000 0.218 220 G C 1.631 176.551 174.900 0.033 0.000 1.180 220 G CA 1.132 46.236 45.100 0.007 0.000 0.774 220 G HN 0.643 nan 8.290 nan 0.000 0.562 221 Q N -0.356 119.471 119.800 0.045 0.000 2.084 221 Q HA 0.059 4.412 4.340 0.021 0.000 0.202 221 Q C 2.746 178.802 176.000 0.094 0.000 0.978 221 Q CA 0.817 56.657 55.803 0.061 0.000 0.844 221 Q CB -0.247 28.523 28.738 0.055 0.000 0.898 221 Q HN 0.447 nan 8.270 nan 0.000 0.426 222 L N 0.307 121.600 121.223 0.115 0.000 2.042 222 L HA -0.227 4.126 4.340 0.021 0.000 0.210 222 L C 2.592 179.575 176.870 0.188 0.000 1.076 222 L CA 1.168 56.136 54.840 0.213 0.000 0.749 222 L CB -0.400 41.809 42.059 0.249 0.000 0.893 222 L HN 0.179 nan 8.230 nan 0.000 0.432 223 R N 0.865 121.420 120.500 0.091 0.000 2.081 223 R HA -0.181 4.172 4.340 0.021 0.000 0.235 223 R C 1.981 178.308 176.300 0.044 0.000 1.131 223 R CA 1.666 57.788 56.100 0.036 0.000 0.960 223 R CB -0.417 29.889 30.300 0.009 0.000 0.856 223 R HN 0.352 nan 8.270 nan 0.000 0.436 224 E N 0.229 120.464 120.200 0.058 0.000 2.085 224 E HA -0.217 4.146 4.350 0.021 0.000 0.194 224 E C 2.004 178.658 176.600 0.091 0.000 0.994 224 E CA 1.492 57.928 56.400 0.060 0.000 0.801 224 E CB -0.270 29.463 29.700 0.056 0.000 0.743 224 E HN 0.342 nan 8.360 nan 0.000 0.453 225 L N 0.830 122.133 121.223 0.133 0.000 1.970 225 L HA -0.255 4.098 4.340 0.021 0.000 0.212 225 L C 2.359 179.348 176.870 0.198 0.000 1.071 225 L CA 1.249 56.205 54.840 0.193 0.000 0.751 225 L CB -0.236 41.985 42.059 0.270 0.000 0.889 225 L HN 0.200 nan 8.230 nan 0.000 0.432 226 L N -0.700 120.596 121.223 0.122 0.000 2.010 226 L HA -0.336 4.017 4.340 0.021 0.000 0.219 226 L C 2.623 179.526 176.870 0.055 0.000 1.077 226 L CA 1.956 56.785 54.840 -0.018 0.000 0.773 226 L CB -0.625 41.317 42.059 -0.195 0.000 0.892 226 L HN 0.309 nan 8.230 nan 0.000 0.436 227 S N -0.568 115.159 115.700 0.046 0.000 2.355 227 S HA -0.138 4.345 4.470 0.021 0.000 0.222 227 S C 2.144 176.781 174.600 0.062 0.000 1.031 227 S CA 1.078 59.303 58.200 0.041 0.000 0.993 227 S CB -0.370 62.842 63.200 0.021 0.000 0.859 227 S HN 0.514 nan 8.310 nan 0.000 0.453 228 A N 1.103 123.970 122.820 0.079 0.000 1.877 228 A HA -0.077 4.256 4.320 0.021 0.000 0.216 228 A C 1.905 179.536 177.584 0.079 0.000 1.186 228 A CA 1.416 53.493 52.037 0.066 0.000 0.620 228 A CB -0.979 18.064 19.000 0.070 0.000 0.822 228 A HN 0.466 nan 8.150 nan 0.000 0.443 229 F N 0.957 120.924 119.950 0.028 0.000 2.069 229 F HA -0.118 4.422 4.527 0.022 0.000 0.298 229 F C 2.436 178.241 175.800 0.007 0.000 1.113 229 F CA 1.826 59.843 58.000 0.029 0.000 1.214 229 F CB -0.599 38.432 39.000 0.052 0.000 0.978 229 F HN 0.247 nan 8.300 nan 0.000 0.474 230 G N -1.020 107.930 108.800 0.251 0.000 2.475 230 G HA2 -0.332 3.641 3.960 0.021 0.000 0.220 230 G HA3 -0.332 3.641 3.960 0.021 0.000 0.220 230 G C 1.634 176.549 174.900 0.025 0.000 1.125 230 G CA 1.149 46.330 45.100 0.135 0.000 0.755 230 G HN 0.513 nan 8.290 nan 0.000 0.565 231 S N -0.868 114.829 115.700 -0.004 0.000 2.522 231 S HA 0.357 4.839 4.470 0.021 0.000 0.227 231 S C 1.873 176.430 174.600 -0.071 0.000 0.986 231 S CA 1.005 59.187 58.200 -0.030 0.000 0.929 231 S CB 0.027 63.215 63.200 -0.019 0.000 0.769 231 S HN 1.566 nan 8.310 nan 0.000 0.529 232 G N 1.132 109.848 108.800 -0.139 0.000 2.179 232 G HA2 -0.215 3.758 3.960 0.021 0.000 0.220 232 G HA3 -0.215 3.758 3.960 0.021 0.000 0.220 232 G C -0.074 174.714 174.900 -0.186 0.000 0.990 232 G CA 0.043 45.024 45.100 -0.197 0.000 0.646 232 G HN 0.538 nan 8.290 nan 0.000 0.517 233 D N 1.776 122.096 120.400 -0.133 0.000 2.688 233 D HA 0.269 4.921 4.640 0.021 0.000 0.228 233 D C 2.174 178.418 176.300 -0.093 0.000 1.116 233 D CA -0.616 53.331 54.000 -0.088 0.000 1.023 233 D CB -0.480 40.298 40.800 -0.037 0.000 1.100 233 D HN 0.250 nan 8.370 nan 0.000 0.487 234 I N 0.818 121.292 120.570 -0.160 0.000 2.335 234 I HA -0.240 3.943 4.170 0.021 0.000 0.251 234 I C 2.281 178.393 176.117 -0.008 0.000 1.129 234 I CA 0.630 61.859 61.300 -0.117 0.000 1.402 234 I CB -1.545 36.362 38.000 -0.154 0.000 1.069 234 I HN 0.233 nan 8.210 nan 0.000 0.424 235 A N 1.076 123.886 122.820 -0.017 0.000 1.883 235 A HA -0.200 4.133 4.320 0.021 0.000 0.217 235 A C 2.482 180.081 177.584 0.025 0.000 1.186 235 A CA 2.597 54.638 52.037 0.006 0.000 0.624 235 A CB -1.162 17.836 19.000 -0.003 0.000 0.822 235 A HN 0.423 nan 8.150 nan 0.000 0.444 236 T N 0.246 114.814 114.554 0.023 0.000 2.777 236 T HA 0.023 4.386 4.350 0.021 0.000 0.266 236 T C 2.219 176.961 174.700 0.069 0.000 1.040 236 T CA 1.471 63.594 62.100 0.038 0.000 1.141 236 T CB -0.472 68.414 68.868 0.030 0.000 0.868 236 T HN 0.607 nan 8.240 nan 0.000 0.444 237 A N 1.793 124.671 122.820 0.095 0.000 1.883 237 A HA -0.169 4.164 4.320 0.021 0.000 0.217 237 A C 2.283 179.952 177.584 0.141 0.000 1.186 237 A CA 2.080 54.218 52.037 0.168 0.000 0.624 237 A CB -0.629 18.550 19.000 0.298 0.000 0.822 237 A HN 0.429 nan 8.150 nan 0.000 0.444 238 R N -0.210 120.357 120.500 0.112 0.000 2.081 238 R HA -0.146 4.206 4.340 0.021 0.000 0.235 238 R C 2.278 178.616 176.300 0.063 0.000 1.131 238 R CA 1.963 58.116 56.100 0.087 0.000 0.960 238 R CB -0.244 30.096 30.300 0.066 0.000 0.856 238 R HN 0.568 nan 8.270 nan 0.000 0.436 239 K N 0.272 120.704 120.400 0.054 0.000 2.057 239 K HA -0.094 4.239 4.320 0.021 0.000 0.206 239 K C 1.947 178.574 176.600 0.045 0.000 1.050 239 K CA 1.545 57.857 56.287 0.042 0.000 0.935 239 K CB -0.061 32.460 32.500 0.035 0.000 0.715 239 K HN 0.201 nan 8.250 nan 0.000 0.439 240 I N 1.394 121.999 120.570 0.058 0.000 2.286 240 I HA -0.265 3.918 4.170 0.021 0.000 0.248 240 I C 2.204 178.353 176.117 0.054 0.000 1.115 240 I CA 1.275 62.611 61.300 0.060 0.000 1.392 240 I CB -0.408 37.640 38.000 0.079 0.000 1.065 240 I HN 0.314 nan 8.210 nan 0.000 0.418 241 N N 1.136 119.872 118.700 0.060 0.000 2.188 241 N HA -0.163 4.590 4.740 0.021 0.000 0.184 241 N C 1.785 177.308 175.510 0.022 0.000 1.018 241 N CA 1.202 54.275 53.050 0.039 0.000 0.858 241 N CB 0.057 38.571 38.487 0.045 0.000 0.989 241 N HN 0.093 nan 8.380 nan 0.000 0.426 242 I N 0.890 121.477 120.570 0.027 0.000 2.315 242 I HA -0.117 4.065 4.170 0.021 0.000 0.248 242 I C 2.239 178.367 176.117 0.019 0.000 1.117 242 I CA 0.975 62.287 61.300 0.020 0.000 1.404 242 I CB -1.710 36.303 38.000 0.021 0.000 1.071 242 I HN 0.211 nan 8.210 nan 0.000 0.419 243 A N 0.753 123.588 122.820 0.024 0.000 1.933 243 A HA -0.154 4.179 4.320 0.021 0.000 0.218 243 A C 2.216 179.813 177.584 0.021 0.000 1.175 243 A CA 2.165 54.217 52.037 0.024 0.000 0.628 243 A CB -0.853 18.164 19.000 0.029 0.000 0.814 243 A HN 0.365 nan 8.150 nan 0.000 0.444 244 V N -3.635 116.291 119.914 0.020 0.000 3.608 244 V HA 0.415 4.548 4.120 0.021 0.000 0.269 244 V C 2.172 178.271 176.094 0.008 0.000 1.245 244 V CA 0.804 63.114 62.300 0.016 0.000 1.138 244 V CB -0.925 30.908 31.823 0.017 0.000 0.841 244 V HN 0.476 nan 8.190 nan 0.000 0.451 245 A N 1.501 124.324 122.820 0.006 0.000 1.927 245 A HA -0.091 4.242 4.320 0.021 0.000 0.220 245 A C 0.639 178.225 177.584 0.004 0.000 1.185 245 A CA 2.384 54.422 52.037 0.002 0.000 0.639 245 A CB -1.944 17.057 19.000 0.003 0.000 0.820 245 A HN 0.615 nan 8.150 nan 0.000 0.451 246 P HA -0.158 nan 4.420 nan 0.000 0.217 246 P C 1.332 178.638 177.300 0.010 0.000 1.148 246 P CA 0.939 64.044 63.100 0.009 0.000 0.828 246 P CB -0.162 31.544 31.700 0.011 0.000 0.783 247 L N -1.491 119.739 121.223 0.012 0.000 2.093 247 L HA -0.165 4.188 4.340 0.021 0.000 0.208 247 L C 2.765 179.642 176.870 0.012 0.000 1.085 247 L CA 1.277 56.126 54.840 0.015 0.000 0.755 247 L CB -1.302 40.770 42.059 0.021 0.000 0.904 247 L HN 0.137 nan 8.230 nan 0.000 0.435 248 C N 0.842 120.145 119.300 0.006 0.000 2.446 248 C HA -0.120 4.352 4.460 0.021 0.000 0.277 248 C C 2.729 177.722 174.990 0.006 0.000 1.275 248 C CA 1.016 60.036 59.018 0.003 0.000 1.727 248 C CB -0.969 26.767 27.740 -0.007 0.000 2.010 248 C HN 0.560 nan 8.230 nan 0.000 0.486 249 N N 1.664 120.367 118.700 0.005 0.000 2.069 249 N HA -0.102 4.650 4.740 0.021 0.000 0.191 249 N C 1.983 177.497 175.510 0.007 0.000 1.031 249 N CA 2.009 55.062 53.050 0.006 0.000 0.852 249 N CB -0.867 37.624 38.487 0.005 0.000 1.018 249 N HN 0.670 nan 8.380 nan 0.000 0.423 250 A N 1.185 124.009 122.820 0.007 0.000 1.933 250 A HA -0.095 4.238 4.320 0.021 0.000 0.218 250 A C 2.255 179.842 177.584 0.006 0.000 1.175 250 A CA 1.291 53.331 52.037 0.006 0.000 0.628 250 A CB -0.555 18.449 19.000 0.007 0.000 0.814 250 A HN 0.267 nan 8.150 nan 0.000 0.444 251 M N -0.325 119.280 119.600 0.009 0.000 2.159 251 M HA -0.149 4.344 4.480 0.021 0.000 0.263 251 M C 2.165 178.471 176.300 0.011 0.000 1.063 251 M CA 1.830 57.137 55.300 0.011 0.000 1.110 251 M CB -0.169 32.442 32.600 0.018 0.000 1.374 251 M HN 0.428 nan 8.290 nan 0.000 0.411 252 S N 0.230 115.937 115.700 0.011 0.000 2.383 252 S HA -0.129 4.354 4.470 0.021 0.000 0.229 252 S C 1.720 176.325 174.600 0.008 0.000 1.030 252 S CA 1.145 59.352 58.200 0.011 0.000 1.002 252 S CB -0.297 62.909 63.200 0.010 0.000 0.829 252 S HN 0.533 nan 8.310 nan 0.000 0.467 253 R N 0.221 120.724 120.500 0.006 0.000 2.093 253 R HA 0.162 4.515 4.340 0.021 0.000 0.224 253 R C 1.808 178.109 176.300 0.002 0.000 1.101 253 R CA 0.885 56.987 56.100 0.004 0.000 0.979 253 R CB -0.169 30.133 30.300 0.003 0.000 0.877 253 R HN 0.366 nan 8.270 nan 0.000 0.441 254 L N -1.067 120.157 121.223 0.001 0.000 2.537 254 L HA 0.295 4.648 4.340 0.021 0.000 0.224 254 L C 0.716 177.584 176.870 -0.003 0.000 1.065 254 L CA 0.148 54.986 54.840 -0.002 0.000 0.860 254 L CB 0.224 42.280 42.059 -0.006 0.000 1.086 254 L HN 0.301 nan 8.230 nan 0.000 0.482 255 G N -0.146 108.655 108.800 0.001 0.000 2.716 255 G HA2 -0.168 3.805 3.960 0.021 0.000 0.686 255 G HA3 -0.168 3.805 3.960 0.021 0.000 0.686 255 G C 0.650 175.550 174.900 -0.001 0.000 1.337 255 G CA -0.372 44.729 45.100 0.003 0.000 0.829 255 G HN 0.258 nan 8.290 nan 0.000 0.599 256 G N -0.636 108.169 108.800 0.008 0.000 2.418 256 G HA2 0.089 4.061 3.960 0.021 0.000 0.217 256 G HA3 0.089 4.061 3.960 0.021 0.000 0.217 256 G C 1.947 176.826 174.900 -0.035 0.000 1.158 256 G CA 2.269 47.373 45.100 0.006 0.000 0.771 256 G HN 1.374 nan 8.290 nan 0.000 0.545 257 V N 0.959 120.856 119.914 -0.029 0.000 2.233 257 V HA -0.210 3.923 4.120 0.021 0.000 0.247 257 V C 3.150 179.207 176.094 -0.063 0.000 1.050 257 V CA 2.482 64.752 62.300 -0.050 0.000 1.010 257 V CB -1.129 30.683 31.823 -0.018 0.000 0.637 257 V HN 0.383 nan 8.190 nan 0.000 0.444 258 T N 0.448 114.981 114.554 -0.035 0.000 2.684 258 T HA -0.232 4.131 4.350 0.021 0.000 0.267 258 T C 1.892 176.566 174.700 -0.044 0.000 1.036 258 T CA 2.150 64.231 62.100 -0.031 0.000 1.148 258 T CB -0.390 68.468 68.868 -0.016 0.000 0.863 258 T HN 0.395 nan 8.240 nan 0.000 0.436 259 L N 0.733 121.931 121.223 -0.042 0.000 1.994 259 L HA -0.114 4.239 4.340 0.021 0.000 0.208 259 L C 2.538 179.362 176.870 -0.077 0.000 1.071 259 L CA 1.630 56.445 54.840 -0.041 0.000 0.745 259 L CB -0.502 41.545 42.059 -0.020 0.000 0.892 259 L HN 0.121 nan 8.230 nan 0.000 0.431 260 S N -0.163 115.450 115.700 -0.144 0.000 2.370 260 S HA -0.194 4.289 4.470 0.021 0.000 0.226 260 S C 1.900 176.352 174.600 -0.247 0.000 1.033 260 S CA 1.691 59.707 58.200 -0.307 0.000 1.011 260 S CB -0.273 62.509 63.200 -0.697 0.000 0.852 260 S HN 0.440 nan 8.310 nan 0.000 0.457 261 K N 1.099 121.390 120.400 -0.181 0.000 2.103 261 K HA 0.124 4.456 4.320 0.021 0.000 0.204 261 K C 2.418 178.972 176.600 -0.076 0.000 1.052 261 K CA 0.979 57.191 56.287 -0.126 0.000 0.945 261 K CB -0.255 32.189 32.500 -0.093 0.000 0.722 261 K HN 0.322 nan 8.250 nan 0.000 0.443 262 A N 1.336 124.120 122.820 -0.060 0.000 1.898 262 A HA -0.046 4.286 4.320 0.021 0.000 0.216 262 A C 2.399 179.963 177.584 -0.033 0.000 1.181 262 A CA 1.784 53.799 52.037 -0.036 0.000 0.620 262 A CB -0.993 17.991 19.000 -0.026 0.000 0.819 262 A HN 0.392 nan 8.150 nan 0.000 0.442 263 G N -0.318 108.460 108.800 -0.037 0.000 2.402 263 G HA2 -0.100 3.872 3.960 0.021 0.000 0.216 263 G HA3 -0.100 3.872 3.960 0.021 0.000 0.216 263 G C 1.558 176.449 174.900 -0.015 0.000 1.162 263 G CA 0.905 45.995 45.100 -0.018 0.000 0.777 263 G HN 0.402 nan 8.290 nan 0.000 0.539 264 L N -0.203 121.000 121.223 -0.032 0.000 2.046 264 L HA -0.033 4.320 4.340 0.021 0.000 0.208 264 L C 2.937 179.782 176.870 -0.042 0.000 1.077 264 L CA 1.220 56.041 54.840 -0.031 0.000 0.747 264 L CB -0.297 41.736 42.059 -0.042 0.000 0.896 264 L HN 0.196 nan 8.230 nan 0.000 0.432 265 R N 0.439 120.915 120.500 -0.040 0.000 2.073 265 R HA -0.182 4.170 4.340 0.021 0.000 0.234 265 R C 2.337 178.622 176.300 -0.026 0.000 1.134 265 R CA 1.436 57.516 56.100 -0.033 0.000 0.952 265 R CB -0.264 30.020 30.300 -0.027 0.000 0.850 265 R HN 0.285 nan 8.270 nan 0.000 0.433 266 L N 0.534 121.746 121.223 -0.019 0.000 2.079 266 L HA -0.206 4.147 4.340 0.021 0.000 0.210 266 L C 2.249 179.112 176.870 -0.012 0.000 1.081 266 L CA 1.467 56.300 54.840 -0.012 0.000 0.752 266 L CB -0.240 41.816 42.059 -0.005 0.000 0.896 266 L HN 0.348 nan 8.230 nan 0.000 0.433 267 Q N -0.628 119.162 119.800 -0.016 0.000 2.444 267 Q HA 0.050 4.402 4.340 0.021 0.000 0.206 267 Q C 1.301 177.276 176.000 -0.042 0.000 0.948 267 Q CA 0.582 56.374 55.803 -0.018 0.000 0.946 267 Q CB 0.421 29.154 28.738 -0.009 0.000 1.027 267 Q HN 0.622 nan 8.270 nan 0.000 0.513 268 G N 1.202 109.975 108.800 -0.044 0.000 2.144 268 G HA2 -0.232 3.741 3.960 0.021 0.000 0.218 268 G HA3 -0.232 3.741 3.960 0.021 0.000 0.218 268 G C 0.038 174.895 174.900 -0.072 0.000 0.988 268 G CA -0.360 44.711 45.100 -0.049 0.000 0.659 268 G HN 0.297 nan 8.290 nan 0.000 0.522 269 I N 1.909 122.425 120.570 -0.089 0.000 2.460 269 I HA 0.265 4.448 4.170 0.021 0.000 0.277 269 I C -0.306 175.771 176.117 -0.067 0.000 1.057 269 I CA -0.763 60.475 61.300 -0.103 0.000 1.179 269 I CB 1.199 39.094 38.000 -0.175 0.000 1.329 269 I HN 0.019 nan 8.210 nan 0.000 0.478 270 D N 5.452 125.822 120.400 -0.049 0.000 2.371 270 D HA 0.106 4.759 4.640 0.021 0.000 0.256 270 D C 0.647 176.924 176.300 -0.037 0.000 1.193 270 D CA 0.156 54.135 54.000 -0.035 0.000 0.881 270 D CB 1.752 42.539 40.800 -0.022 0.000 1.143 270 D HN 0.364 nan 8.370 nan 0.000 0.473 271 V N 1.543 121.431 119.914 -0.044 0.000 3.070 271 V HA 0.491 4.624 4.120 0.021 0.000 0.345 271 V C 0.977 177.041 176.094 -0.050 0.000 1.403 271 V CA 0.357 62.620 62.300 -0.062 0.000 1.155 271 V CB -0.156 31.612 31.823 -0.091 0.000 1.140 271 V HN 0.743 nan 8.190 nan 0.000 0.505 272 G N 1.306 110.102 108.800 -0.006 0.000 2.601 272 G HA2 -0.197 3.776 3.960 0.021 0.000 0.261 272 G HA3 -0.197 3.776 3.960 0.021 0.000 0.261 272 G C -0.671 174.255 174.900 0.043 0.000 1.289 272 G CA 0.570 45.694 45.100 0.040 0.000 0.920 272 G HN 0.618 nan 8.290 nan 0.000 0.571 273 D N 0.991 121.455 120.400 0.107 0.000 2.374 273 D HA 0.660 5.313 4.640 0.021 0.000 0.239 273 D C -2.228 174.189 176.300 0.196 0.000 0.991 273 D CA -0.991 53.067 54.000 0.097 0.000 0.960 273 D CB 1.460 42.300 40.800 0.065 0.000 1.284 273 D HN 0.239 nan 8.370 nan 0.000 0.512 274 P HA 0.217 nan 4.420 nan 0.000 0.272 274 P C -0.393 176.994 177.300 0.145 0.000 1.230 274 P CA -0.208 63.003 63.100 0.185 0.000 0.788 274 P CB 0.705 32.453 31.700 0.081 0.000 0.949 275 R N 1.327 121.910 120.500 0.138 0.000 2.357 275 R HA 0.339 4.692 4.340 0.021 0.000 0.296 275 R C 0.089 176.379 176.300 -0.017 0.000 1.052 275 R CA -0.845 55.233 56.100 -0.037 0.000 0.988 275 R CB 0.180 30.378 30.300 -0.170 0.000 1.025 275 R HN 0.470 nan 8.270 nan 0.000 0.469 276 L N 4.916 126.116 121.223 -0.039 0.000 2.543 276 L HA -0.021 4.332 4.340 0.021 0.000 0.285 276 L C -0.899 175.949 176.870 -0.037 0.000 1.236 276 L CA -0.697 54.124 54.840 -0.032 0.000 0.871 276 L CB 0.378 42.415 42.059 -0.037 0.000 1.121 276 L HN 0.532 nan 8.230 nan 0.000 0.501 277 P HA -0.021 nan 4.420 nan 0.000 0.249 277 P C -0.138 177.150 177.300 -0.020 0.000 1.229 277 P CA 0.254 63.337 63.100 -0.029 0.000 0.788 277 P CB 0.364 32.042 31.700 -0.036 0.000 1.072 278 Q N 0.892 120.685 119.800 -0.011 0.000 2.394 278 Q HA 0.326 4.678 4.340 0.021 0.000 0.248 278 Q C 0.408 176.411 176.000 0.005 0.000 0.992 278 Q CA -0.171 55.632 55.803 -0.000 0.000 0.888 278 Q CB 1.579 30.326 28.738 0.015 0.000 1.257 278 Q HN 0.037 nan 8.270 nan 0.000 0.462 279 V N -2.745 117.171 119.914 0.004 0.000 3.007 279 V HA 0.901 5.034 4.120 0.021 0.000 0.311 279 V C -0.507 175.591 176.094 0.006 0.000 1.120 279 V CA -1.361 60.941 62.300 0.004 0.000 0.980 279 V CB 1.625 33.447 31.823 -0.002 0.000 1.033 279 V HN 0.830 nan 8.190 nan 0.000 0.429 280 A N 2.103 124.928 122.820 0.007 0.000 2.371 280 A HA 0.827 5.160 4.320 0.021 0.000 0.257 280 A C 0.802 178.385 177.584 -0.001 0.000 1.089 280 A CA 0.114 52.154 52.037 0.004 0.000 0.794 280 A CB 0.348 19.353 19.000 0.008 0.000 1.029 280 A HN 2.345 nan 8.150 nan 0.000 0.488 281 A N 1.824 124.641 122.820 -0.005 0.000 2.531 281 A HA 0.474 4.807 4.320 0.021 0.000 0.236 281 A C 1.065 178.646 177.584 -0.004 0.000 1.062 281 A CA 0.561 52.595 52.037 -0.006 0.000 0.760 281 A CB -0.573 18.421 19.000 -0.009 0.000 0.995 281 A HN 1.630 nan 8.150 nan 0.000 0.501 282 T N 0.623 115.175 114.554 -0.003 0.000 2.828 282 T HA 0.359 4.722 4.350 0.021 0.000 0.290 282 T C -1.840 172.859 174.700 -0.003 0.000 1.019 282 T CA -1.073 61.026 62.100 -0.003 0.000 1.031 282 T CB 0.542 69.409 68.868 -0.002 0.000 1.001 282 T HN 0.352 nan 8.240 nan 0.000 0.531 283 P HA -0.104 nan 4.420 nan 0.000 0.216 283 P C 1.489 178.788 177.300 -0.002 0.000 1.153 283 P CA 1.127 64.226 63.100 -0.002 0.000 0.858 283 P CB 0.081 31.780 31.700 -0.002 0.000 0.789 284 E N -0.172 120.027 120.200 -0.001 0.000 2.058 284 E HA -0.256 4.107 4.350 0.021 0.000 0.194 284 E C 2.034 178.633 176.600 -0.001 0.000 0.997 284 E CA 1.261 57.660 56.400 -0.001 0.000 0.801 284 E CB -0.285 29.415 29.700 -0.001 0.000 0.746 284 E HN 0.275 nan 8.360 nan 0.000 0.450 285 Q N 0.016 119.815 119.800 -0.002 0.000 2.170 285 Q HA -0.135 4.217 4.340 0.021 0.000 0.203 285 Q C 2.301 178.300 176.000 -0.003 0.000 0.976 285 Q CA 1.274 57.075 55.803 -0.002 0.000 0.858 285 Q CB -0.054 28.682 28.738 -0.003 0.000 0.907 285 Q HN 0.418 nan 8.270 nan 0.000 0.433 286 I N 1.047 121.615 120.570 -0.003 0.000 2.226 286 I HA -0.275 3.908 4.170 0.021 0.000 0.245 286 I C 1.613 177.729 176.117 -0.002 0.000 1.100 286 I CA 1.076 62.373 61.300 -0.004 0.000 1.374 286 I CB -0.223 37.774 38.000 -0.004 0.000 1.057 286 I HN 0.166 nan 8.210 nan 0.000 0.413 287 D N 0.886 121.285 120.400 -0.001 0.000 2.219 287 D HA -0.093 4.560 4.640 0.021 0.000 0.205 287 D C 2.178 178.479 176.300 0.001 0.000 0.970 287 D CA 1.378 55.378 54.000 0.000 0.000 0.851 287 D CB 0.096 40.896 40.800 0.000 0.000 0.943 287 D HN 0.369 nan 8.370 nan 0.000 0.488 288 A N 0.724 123.544 122.820 0.001 0.000 1.970 288 A HA -0.054 4.279 4.320 0.021 0.000 0.216 288 A C 2.092 179.677 177.584 0.003 0.000 1.170 288 A CA 0.444 52.482 52.037 0.002 0.000 0.645 288 A CB -0.358 18.643 19.000 0.001 0.000 0.816 288 A HN 0.201 nan 8.150 nan 0.000 0.447 289 L N -0.127 121.097 121.223 0.001 0.000 2.093 289 L HA 0.045 4.398 4.340 0.021 0.000 0.208 289 L C 2.534 179.406 176.870 0.004 0.000 1.085 289 L CA 2.060 56.901 54.840 0.002 0.000 0.755 289 L CB -0.809 41.249 42.059 -0.001 0.000 0.904 289 L HN 0.301 nan 8.230 nan 0.000 0.435 290 A N -0.207 122.615 122.820 0.003 0.000 1.908 290 A HA -0.127 4.206 4.320 0.021 0.000 0.218 290 A C 2.468 180.056 177.584 0.007 0.000 1.181 290 A CA 1.917 53.957 52.037 0.005 0.000 0.627 290 A CB -1.191 17.811 19.000 0.003 0.000 0.818 290 A HN 0.593 nan 8.150 nan 0.000 0.445 291 A N -0.127 122.697 122.820 0.006 0.000 1.902 291 A HA -0.177 4.156 4.320 0.021 0.000 0.217 291 A C 1.810 179.399 177.584 0.008 0.000 1.181 291 A CA 1.851 53.892 52.037 0.007 0.000 0.623 291 A CB -0.573 18.430 19.000 0.005 0.000 0.818 291 A HN 0.459 nan 8.150 nan 0.000 0.443 292 D N -0.427 119.978 120.400 0.008 0.000 2.117 292 D HA -0.144 4.509 4.640 0.021 0.000 0.197 292 D C 2.024 178.332 176.300 0.013 0.000 0.987 292 D CA 1.406 55.412 54.000 0.010 0.000 0.829 292 D CB -0.340 40.466 40.800 0.009 0.000 0.961 292 D HN 0.475 nan 8.370 nan 0.000 0.460 293 M N 0.077 119.685 119.600 0.014 0.000 2.117 293 M HA -0.128 4.364 4.480 0.021 0.000 0.262 293 M C 2.296 178.607 176.300 0.019 0.000 1.065 293 M CA 1.281 56.592 55.300 0.018 0.000 1.114 293 M CB -0.024 32.587 32.600 0.018 0.000 1.361 293 M HN -0.078 nan 8.290 nan 0.000 0.408 294 R N 0.056 120.565 120.500 0.015 0.000 2.080 294 R HA -0.128 4.225 4.340 0.021 0.000 0.236 294 R C 2.343 178.652 176.300 0.015 0.000 1.137 294 R CA 1.691 57.800 56.100 0.014 0.000 0.943 294 R CB -0.720 29.587 30.300 0.011 0.000 0.846 294 R HN 0.384 nan 8.270 nan 0.000 0.431 295 A N 1.201 124.029 122.820 0.013 0.000 1.948 295 A HA -0.154 4.179 4.320 0.021 0.000 0.220 295 A C 2.197 179.791 177.584 0.016 0.000 1.177 295 A CA 1.874 53.919 52.037 0.013 0.000 0.636 295 A CB -0.570 18.437 19.000 0.011 0.000 0.815 295 A HN 0.445 nan 8.150 nan 0.000 0.449 296 A N -1.601 121.230 122.820 0.018 0.000 2.238 296 A HA 0.378 4.710 4.320 0.021 0.000 0.208 296 A C 1.195 178.794 177.584 0.025 0.000 1.177 296 A CA 1.048 53.097 52.037 0.021 0.000 0.804 296 A CB -0.654 18.359 19.000 0.023 0.000 0.823 296 A HN 1.061 nan 8.150 nan 0.000 0.482 297 S N -2.435 113.279 115.700 0.023 0.000 3.586 297 S HA -0.193 4.290 4.470 0.021 0.000 0.309 297 S C 0.776 175.394 174.600 0.029 0.000 1.195 297 S CA 0.968 59.182 58.200 0.024 0.000 0.895 297 S CB -2.460 60.754 63.200 0.023 0.000 0.983 297 S HN 1.682 nan 8.310 nan 0.000 0.563 298 V N -2.799 117.134 119.914 0.031 0.000 3.427 298 V HA 0.773 4.906 4.120 0.021 0.000 0.305 298 V C 0.015 176.130 176.094 0.036 0.000 1.412 298 V CA 0.038 62.362 62.300 0.040 0.000 1.086 298 V CB 0.770 32.622 31.823 0.048 0.000 0.964 298 V HN 0.401 nan 8.190 nan 0.000 0.439 299 L N 1.035 122.274 121.223 0.027 0.000 2.466 299 L HA 0.849 5.202 4.340 0.021 0.000 0.258 299 L C -0.456 176.424 176.870 0.016 0.000 0.973 299 L CA -0.060 54.793 54.840 0.021 0.000 0.826 299 L CB 2.012 44.081 42.059 0.017 0.000 1.372 299 L HN 0.613 nan 8.230 nan 0.000 0.409 300 R N 0.000 120.508 120.500 0.013 0.000 2.786 300 R HA 0.000 4.353 4.340 0.021 0.000 0.208 300 R CA 0.000 56.106 56.100 0.010 0.000 0.921 300 R CB 0.000 30.305 30.300 0.009 0.000 0.687 300 R HN 0.000 nan 8.270 nan 0.000 0.535