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 2jb9_1_B DATA FIRST_RESID 2 DATA SEQUENCE ARRILVVEAE APIREMVCFV LEQNGFQPVE AEDYDSAVNQ LNEPWPDLIL DATA SEQUENCE LEWMLPGGSG IQFIKHLKRE SMTRDIPVVM LTARGEEEDR VRGLETGADD DATA SEQUENCE YITKPFSPKE LVARIKAVMR RI 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.578 177.584 -0.009 0.000 1.274 2 A CA 0.000 51.984 52.037 -0.088 0.000 0.836 2 A CB 0.000 18.956 19.000 -0.073 0.000 0.831 3 R N 1.441 121.955 120.500 0.022 0.000 2.539 3 R HA 0.420 4.759 4.340 -0.001 0.000 0.275 3 R C -0.412 176.025 176.300 0.229 0.000 1.077 3 R CA -0.166 56.029 56.100 0.159 0.000 1.097 3 R CB 0.190 30.634 30.300 0.241 0.000 1.018 3 R HN 0.408 nan 8.270 nan 0.000 0.483 4 R N 2.513 123.106 120.500 0.155 0.000 2.221 4 R HA 0.383 4.723 4.340 -0.001 0.000 0.327 4 R C -0.112 176.249 176.300 0.101 0.000 1.033 4 R CA -0.454 55.718 56.100 0.121 0.000 0.887 4 R CB 0.832 31.185 30.300 0.089 0.000 1.057 4 R HN 0.317 nan 8.270 nan 0.000 0.455 5 I N 4.648 125.259 120.570 0.068 0.000 2.382 5 I HA 0.208 4.378 4.170 -0.001 0.000 0.286 5 I C 0.137 176.254 176.117 -0.000 0.000 1.002 5 I CA -0.712 60.586 61.300 -0.002 0.000 1.135 5 I CB 1.474 39.407 38.000 -0.113 0.000 1.288 5 I HN 0.522 nan 8.210 nan 0.000 0.448 6 L N 7.230 128.458 121.223 0.008 0.000 2.313 6 L HA 0.330 4.670 4.340 -0.001 0.000 0.282 6 L C -0.595 176.255 176.870 -0.034 0.000 1.092 6 L CA -0.283 54.558 54.840 0.001 0.000 0.831 6 L CB 1.180 43.260 42.059 0.034 0.000 1.159 6 L HN 0.274 nan 8.230 nan 0.000 0.442 7 V N 6.372 126.262 119.914 -0.040 0.000 2.311 7 V HA 0.207 4.326 4.120 -0.001 0.000 0.275 7 V C 0.087 176.140 176.094 -0.069 0.000 1.022 7 V CA -0.571 61.701 62.300 -0.047 0.000 0.830 7 V CB 1.519 33.329 31.823 -0.020 0.000 1.012 7 V HN 0.459 nan 8.190 nan 0.000 0.452 8 V N 4.615 124.464 119.914 -0.108 0.000 2.288 8 V HA 0.591 4.710 4.120 -0.001 0.000 0.266 8 V C -0.190 175.844 176.094 -0.101 0.000 1.048 8 V CA -0.251 61.948 62.300 -0.168 0.000 0.842 8 V CB 0.948 32.557 31.823 -0.357 0.000 1.064 8 V HN 0.970 nan 8.190 nan 0.000 0.472 9 E N 4.051 124.216 120.200 -0.057 0.000 2.311 9 E HA 0.655 5.005 4.350 -0.001 0.000 0.281 9 E C 0.140 176.736 176.600 -0.005 0.000 0.905 9 E CA 0.039 56.433 56.400 -0.010 0.000 0.778 9 E CB 1.829 31.540 29.700 0.020 0.000 1.240 9 E HN 0.427 nan 8.360 nan 0.000 0.410 10 A N 4.243 127.067 122.820 0.006 0.000 2.072 10 A HA 0.106 4.425 4.320 -0.001 0.000 0.216 10 A C 0.445 178.036 177.584 0.011 0.000 1.156 10 A CA 0.384 52.425 52.037 0.007 0.000 0.701 10 A CB -0.006 19.003 19.000 0.014 0.000 0.816 10 A HN 0.460 nan 8.150 nan 0.000 0.458 11 E N 0.470 120.681 120.200 0.017 0.000 2.105 11 E HA 0.415 4.765 4.350 -0.001 0.000 0.285 11 E C 1.123 177.729 176.600 0.009 0.000 1.055 11 E CA 0.382 56.790 56.400 0.013 0.000 0.843 11 E CB 1.209 30.917 29.700 0.013 0.000 1.067 11 E HN 0.308 nan 8.360 nan 0.000 0.398 12 A N 7.481 130.304 122.820 0.005 0.000 1.892 12 A HA -0.146 4.173 4.320 -0.001 0.000 0.218 12 A C -0.424 177.162 177.584 0.004 0.000 1.188 12 A CA 1.313 53.353 52.037 0.005 0.000 0.631 12 A CB -1.195 17.806 19.000 0.001 0.000 0.822 12 A HN 0.442 nan 8.150 nan 0.000 0.447 13 P HA -0.119 nan 4.420 nan 0.000 0.217 13 P C 1.503 178.799 177.300 -0.005 0.000 1.150 13 P CA 1.042 64.135 63.100 -0.012 0.000 0.832 13 P CB -0.204 31.482 31.700 -0.022 0.000 0.787 14 I N -0.413 120.156 120.570 -0.002 0.000 2.202 14 I HA -0.171 3.999 4.170 -0.001 0.000 0.242 14 I C 2.993 179.138 176.117 0.046 0.000 1.091 14 I CA 1.149 62.454 61.300 0.007 0.000 1.368 14 I CB -0.522 37.481 38.000 0.005 0.000 1.058 14 I HN -0.133 nan 8.210 nan 0.000 0.410 15 R N 1.298 121.822 120.500 0.040 0.000 2.083 15 R HA -0.209 4.131 4.340 -0.001 0.000 0.237 15 R C 2.148 178.484 176.300 0.059 0.000 1.137 15 R CA 1.831 57.959 56.100 0.047 0.000 0.951 15 R CB -0.102 30.214 30.300 0.026 0.000 0.851 15 R HN 0.406 nan 8.270 nan 0.000 0.434 16 E N -0.154 120.075 120.200 0.048 0.000 2.106 16 E HA -0.233 4.117 4.350 -0.001 0.000 0.192 16 E C 1.914 178.576 176.600 0.103 0.000 0.984 16 E CA 1.364 57.801 56.400 0.062 0.000 0.806 16 E CB -0.125 29.591 29.700 0.027 0.000 0.750 16 E HN 0.234 nan 8.360 nan 0.000 0.458 17 M N 0.745 120.395 119.600 0.084 0.000 2.067 17 M HA -0.147 4.333 4.480 -0.001 0.000 0.260 17 M C 2.160 178.582 176.300 0.203 0.000 1.069 17 M CA 1.391 56.766 55.300 0.126 0.000 1.117 17 M CB -0.272 32.365 32.600 0.061 0.000 1.334 17 M HN -0.067 nan 8.290 nan 0.000 0.407 18 V N -0.661 119.358 119.914 0.176 0.000 2.287 18 V HA -0.366 3.754 4.120 -0.001 0.000 0.248 18 V C 2.492 178.662 176.094 0.126 0.000 1.053 18 V CA 2.103 64.510 62.300 0.178 0.000 1.027 18 V CB -1.107 30.813 31.823 0.161 0.000 0.646 18 V HN 0.665 nan 8.190 nan 0.000 0.447 19 C N -0.777 118.595 119.300 0.121 0.000 2.425 19 C HA -0.134 4.325 4.460 -0.001 0.000 0.277 19 C C 2.548 177.623 174.990 0.141 0.000 1.280 19 C CA 0.957 60.037 59.018 0.103 0.000 1.744 19 C CB -1.218 26.576 27.740 0.090 0.000 1.989 19 C HN 0.663 nan 8.230 nan 0.000 0.491 20 F N 1.417 121.395 119.950 0.046 0.000 2.146 20 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 20 F C 2.226 178.064 175.800 0.062 0.000 1.096 20 F CA 1.599 59.628 58.000 0.048 0.000 1.275 20 F CB -0.513 38.511 39.000 0.039 0.000 1.008 20 F HN 0.011 nan 8.300 nan 0.000 0.480 21 V N 0.904 120.880 119.914 0.103 0.000 2.295 21 V HA -0.323 3.797 4.120 -0.001 0.000 0.246 21 V C 2.512 178.590 176.094 -0.027 0.000 1.049 21 V CA 2.101 64.405 62.300 0.007 0.000 1.024 21 V CB -0.769 31.128 31.823 0.124 0.000 0.648 21 V HN 0.375 nan 8.190 nan 0.000 0.447 22 L N 0.411 121.645 121.223 0.019 0.000 2.012 22 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 22 L C 2.738 179.690 176.870 0.137 0.000 1.073 22 L CA 2.315 57.208 54.840 0.089 0.000 0.748 22 L CB -0.799 41.261 42.059 0.002 0.000 0.891 22 L HN 0.574 nan 8.230 nan 0.000 0.431 23 E N -0.678 119.530 120.200 0.013 0.000 2.208 23 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 23 E C 1.783 178.322 176.600 -0.103 0.000 0.988 23 E CA 0.610 57.002 56.400 -0.015 0.000 0.828 23 E CB -0.163 29.529 29.700 -0.013 0.000 0.763 23 E HN 0.473 nan 8.360 nan 0.000 0.478 24 Q N 0.372 120.029 119.800 -0.237 0.000 2.472 24 Q HA 0.090 4.430 4.340 -0.001 0.000 0.208 24 Q C 0.797 176.724 176.000 -0.122 0.000 0.958 24 Q CA 0.449 56.092 55.803 -0.267 0.000 0.932 24 Q CB 0.143 28.569 28.738 -0.521 0.000 1.007 24 Q HN 0.387 nan 8.270 nan 0.000 0.508 25 N N -0.823 117.856 118.700 -0.034 0.000 2.234 25 N HA 0.113 4.852 4.740 -0.001 0.000 0.227 25 N C 0.547 176.008 175.510 -0.083 0.000 1.151 25 N CA 0.651 53.710 53.050 0.016 0.000 0.865 25 N CB 1.534 40.121 38.487 0.168 0.000 1.066 25 N HN 0.321 nan 8.380 nan 0.000 0.515 26 G N 0.661 109.403 108.800 -0.095 0.000 2.217 26 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.246 26 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.246 26 G C 0.107 174.882 174.900 -0.208 0.000 0.990 26 G CA -0.296 44.691 45.100 -0.189 0.000 0.627 26 G HN 0.233 nan 8.290 nan 0.000 0.522 27 F N 0.892 120.819 119.950 -0.038 0.000 2.440 27 F HA 0.535 5.062 4.527 -0.001 0.000 0.323 27 F C 1.268 177.055 175.800 -0.022 0.000 1.192 27 F CA 0.252 58.236 58.000 -0.026 0.000 1.252 27 F CB 0.622 39.607 39.000 -0.025 0.000 1.214 27 F HN 0.017 nan 8.300 nan 0.000 0.578 28 Q N 3.485 123.405 119.800 0.200 0.000 2.509 28 Q HA 0.271 4.610 4.340 -0.001 0.000 0.236 28 Q C -2.423 173.639 176.000 0.104 0.000 1.073 28 Q CA -2.219 53.650 55.803 0.110 0.000 0.867 28 Q CB 0.898 29.682 28.738 0.076 0.000 1.181 28 Q HN 0.155 nan 8.270 nan 0.000 0.526 29 P HA 0.116 nan 4.420 nan 0.000 0.278 29 P C -0.860 176.461 177.300 0.035 0.000 1.238 29 P CA -0.249 62.881 63.100 0.050 0.000 0.794 29 P CB 1.444 33.170 31.700 0.045 0.000 0.955 30 V N 2.638 122.565 119.914 0.021 0.000 2.483 30 V HA 0.270 4.390 4.120 -0.001 0.000 0.297 30 V C 0.333 176.427 176.094 0.000 0.000 1.027 30 V CA -0.629 61.679 62.300 0.012 0.000 0.855 30 V CB 1.415 33.245 31.823 0.011 0.000 0.995 30 V HN 0.484 nan 8.190 nan 0.000 0.424 31 E N 2.851 123.051 120.200 0.000 0.000 2.283 31 E HA 0.686 5.036 4.350 -0.001 0.000 0.278 31 E C -0.210 176.376 176.600 -0.023 0.000 1.027 31 E CA -0.337 56.059 56.400 -0.008 0.000 0.843 31 E CB 1.753 31.454 29.700 0.002 0.000 1.062 31 E HN 0.847 nan 8.360 nan 0.000 0.401 32 A N 2.825 125.619 122.820 -0.043 0.000 2.385 32 A HA 0.174 4.493 4.320 -0.001 0.000 0.290 32 A C 0.306 177.852 177.584 -0.064 0.000 1.094 32 A CA -0.712 51.287 52.037 -0.063 0.000 0.729 32 A CB 0.603 19.538 19.000 -0.108 0.000 1.194 32 A HN 0.831 nan 8.150 nan 0.000 0.442 33 E N 1.441 121.617 120.200 -0.040 0.000 2.478 33 E HA 0.148 4.497 4.350 -0.001 0.000 0.194 33 E C -0.147 176.436 176.600 -0.029 0.000 1.045 33 E CA 0.826 57.209 56.400 -0.028 0.000 0.868 33 E CB -0.067 29.626 29.700 -0.011 0.000 0.885 33 E HN 0.691 nan 8.360 nan 0.000 0.505 34 D N -2.169 118.206 120.400 -0.041 0.000 2.665 34 D HA 0.018 4.657 4.640 -0.001 0.000 0.287 34 D C -0.016 176.267 176.300 -0.027 0.000 1.266 34 D CA -0.869 53.123 54.000 -0.014 0.000 0.830 34 D CB -0.170 40.642 40.800 0.019 0.000 1.356 34 D HN -0.123 nan 8.370 nan 0.000 0.437 35 Y N 0.254 120.492 120.300 -0.103 0.000 2.128 35 Y HA -0.204 4.345 4.550 -0.001 0.000 0.284 35 Y C 1.765 177.641 175.900 -0.041 0.000 1.154 35 Y CA 2.428 60.466 58.100 -0.103 0.000 1.149 35 Y CB 0.001 38.438 38.460 -0.038 0.000 0.976 35 Y HN 0.628 nan 8.280 nan 0.000 0.505 36 D N -1.421 119.111 120.400 0.219 0.000 2.144 36 D HA -0.175 4.464 4.640 -0.001 0.000 0.200 36 D C 2.353 178.687 176.300 0.057 0.000 0.978 36 D CA 1.301 55.394 54.000 0.156 0.000 0.833 36 D CB -0.232 40.639 40.800 0.118 0.000 0.961 36 D HN 0.274 nan 8.370 nan 0.000 0.470 37 S N -0.904 114.807 115.700 0.017 0.000 2.382 37 S HA -0.151 4.319 4.470 -0.001 0.000 0.228 37 S C 2.045 176.626 174.600 -0.032 0.000 1.027 37 S CA 1.350 59.544 58.200 -0.009 0.000 0.991 37 S CB -0.404 62.783 63.200 -0.021 0.000 0.823 37 S HN 0.349 nan 8.310 nan 0.000 0.469 38 A N 0.865 123.627 122.820 -0.095 0.000 1.877 38 A HA -0.022 4.298 4.320 -0.001 0.000 0.216 38 A C 2.325 179.954 177.584 0.075 0.000 1.186 38 A CA 1.833 53.792 52.037 -0.129 0.000 0.620 38 A CB -1.147 17.509 19.000 -0.575 0.000 0.822 38 A HN 0.452 nan 8.150 nan 0.000 0.443 39 V N 1.027 120.987 119.914 0.077 0.000 2.469 39 V HA -0.263 3.857 4.120 -0.001 0.000 0.251 39 V C 2.193 178.319 176.094 0.053 0.000 1.064 39 V CA 2.189 64.508 62.300 0.033 0.000 1.066 39 V CB -0.952 30.844 31.823 -0.046 0.000 0.667 39 V HN 0.556 nan 8.190 nan 0.000 0.461 40 N N -0.523 118.200 118.700 0.040 0.000 2.300 40 N HA -0.101 4.639 4.740 -0.001 0.000 0.179 40 N C 1.661 177.168 175.510 -0.004 0.000 1.016 40 N CA 0.647 53.711 53.050 0.023 0.000 0.876 40 N CB -0.301 38.197 38.487 0.017 0.000 0.979 40 N HN 0.475 nan 8.380 nan 0.000 0.432 41 Q N 0.212 120.006 119.800 -0.010 0.000 2.467 41 Q HA -0.259 4.081 4.340 -0.001 0.000 0.227 41 Q C 0.471 176.481 176.000 0.015 0.000 1.304 41 Q CA 1.506 57.310 55.803 0.002 0.000 1.011 41 Q CB -1.550 27.198 28.738 0.017 0.000 0.988 41 Q HN 0.466 nan 8.270 nan 0.000 0.530 42 L N 2.276 123.540 121.223 0.069 0.000 2.391 42 L HA 0.168 4.507 4.340 -0.001 0.000 0.249 42 L C 0.050 176.862 176.870 -0.097 0.000 1.308 42 L CA -0.246 54.691 54.840 0.161 0.000 1.209 42 L CB -0.315 41.911 42.059 0.279 0.000 1.401 42 L HN 0.103 nan 8.230 nan 0.000 0.416 43 N N 0.043 118.439 118.700 -0.506 0.000 2.455 43 N HA 0.115 4.854 4.740 -0.001 0.000 0.278 43 N C 0.632 175.343 175.510 -1.332 0.000 1.291 43 N CA -0.721 51.839 53.050 -0.815 0.000 0.780 43 N CB 1.545 39.807 38.487 -0.375 0.000 1.520 43 N HN 0.231 nan 8.380 nan 0.000 0.486 44 E N 1.062 120.559 120.200 -1.173 0.000 2.055 44 E HA -0.129 4.220 4.350 -0.001 0.000 0.209 44 E C -1.331 174.843 176.600 -0.710 0.000 1.036 44 E CA 1.315 57.049 56.400 -1.111 0.000 0.849 44 E CB -0.967 28.494 29.700 -0.398 0.000 0.767 44 E HN 0.440 nan 8.360 nan 0.000 0.461 45 P HA -0.090 nan 4.420 nan 0.000 0.254 45 P C -1.109 176.112 177.300 -0.132 0.000 1.467 45 P CA 0.434 63.444 63.100 -0.150 0.000 1.281 45 P CB -0.945 30.700 31.700 -0.092 0.000 1.754 46 W N 4.570 125.880 121.300 0.016 0.000 2.181 46 W HA 0.190 4.849 4.660 -0.001 0.000 0.335 46 W C -1.564 174.969 176.519 0.022 0.000 1.310 46 W CA -1.934 55.421 57.345 0.018 0.000 1.226 46 W CB -0.680 28.788 29.460 0.013 0.000 1.155 46 W HN 0.291 nan 8.180 nan 0.000 0.565 47 P HA -0.055 nan 4.420 nan 0.000 0.269 47 P C 0.270 177.664 177.300 0.157 0.000 1.209 47 P CA 0.239 63.440 63.100 0.169 0.000 0.776 47 P CB 0.806 32.595 31.700 0.149 0.000 0.876 48 D N 0.964 121.433 120.400 0.116 0.000 2.305 48 D HA 0.102 4.742 4.640 -0.001 0.000 0.206 48 D C 0.507 176.842 176.300 0.058 0.000 0.974 48 D CA 0.892 54.947 54.000 0.092 0.000 0.871 48 D CB 0.535 41.396 40.800 0.102 0.000 0.947 48 D HN 0.192 nan 8.370 nan 0.000 0.516 49 L N 0.281 121.531 121.223 0.045 0.000 2.556 49 L HA 0.380 4.719 4.340 -0.001 0.000 0.257 49 L C -1.938 174.935 176.870 0.006 0.000 0.955 49 L CA -0.591 54.254 54.840 0.008 0.000 0.850 49 L CB 2.502 44.542 42.059 -0.032 0.000 1.398 49 L HN -0.301 nan 8.230 nan 0.000 0.412 50 I N 4.304 124.878 120.570 0.007 0.000 2.406 50 I HA 0.370 4.540 4.170 -0.001 0.000 0.290 50 I C -1.116 174.983 176.117 -0.030 0.000 0.999 50 I CA -0.637 60.673 61.300 0.017 0.000 1.124 50 I CB 1.845 39.909 38.000 0.106 0.000 1.289 50 I HN 0.327 nan 8.210 nan 0.000 0.441 51 L N 7.748 128.937 121.223 -0.056 0.000 2.265 51 L HA 0.523 4.862 4.340 -0.001 0.000 0.289 51 L C -0.936 175.897 176.870 -0.061 0.000 1.033 51 L CA -0.205 54.592 54.840 -0.071 0.000 0.814 51 L CB 0.966 42.970 42.059 -0.092 0.000 1.203 51 L HN 0.479 nan 8.230 nan 0.000 0.423 52 L N 4.898 126.096 121.223 -0.041 0.000 2.376 52 L HA 0.434 4.774 4.340 -0.001 0.000 0.275 52 L C -0.206 176.679 176.870 0.026 0.000 0.987 52 L CA -0.675 54.136 54.840 -0.050 0.000 0.828 52 L CB 1.892 43.935 42.059 -0.027 0.000 1.249 52 L HN 0.692 nan 8.230 nan 0.000 0.409 53 E N 3.202 123.424 120.200 0.036 0.000 2.360 53 E HA -0.027 4.323 4.350 -0.001 0.000 0.269 53 E C 0.171 176.865 176.600 0.157 0.000 1.022 53 E CA -0.408 56.075 56.400 0.138 0.000 0.887 53 E CB 0.680 30.463 29.700 0.137 0.000 0.990 53 E HN 0.621 nan 8.360 nan 0.000 0.426 54 W N 2.472 123.806 121.300 0.056 0.000 2.328 54 W HA -0.387 4.272 4.660 -0.001 0.000 0.327 54 W C 0.317 176.873 176.519 0.061 0.000 1.807 54 W CA 2.131 59.515 57.345 0.066 0.000 1.940 54 W CB -0.602 28.899 29.460 0.068 0.000 0.922 54 W HN 0.584 nan 8.180 nan 0.000 0.462 55 M N 0.605 120.292 119.600 0.145 0.000 2.321 55 M HA 0.391 4.870 4.480 -0.001 0.000 0.315 55 M C -0.938 175.382 176.300 0.034 0.000 1.052 55 M CA -0.894 54.406 55.300 -0.000 0.000 0.936 55 M CB 1.564 34.209 32.600 0.075 0.000 1.639 55 M HN -0.081 nan 8.290 nan 0.000 0.433 56 L N 3.219 124.449 121.223 0.012 0.000 2.371 56 L HA 0.619 4.959 4.340 -0.001 0.000 0.262 56 L C -2.282 174.604 176.870 0.027 0.000 1.006 56 L CA -2.087 52.771 54.840 0.030 0.000 0.818 56 L CB 1.576 43.663 42.059 0.047 0.000 1.354 56 L HN 0.409 nan 8.230 nan 0.000 0.415 57 P HA 0.286 nan 4.420 nan 0.000 0.260 57 P C 0.696 178.010 177.300 0.022 0.000 1.207 57 P CA 0.735 63.843 63.100 0.013 0.000 0.780 57 P CB 0.360 32.069 31.700 0.015 0.000 0.789 58 G N 2.450 111.230 108.800 -0.034 0.000 2.211 58 G HA2 0.083 4.043 3.960 -0.001 0.000 0.201 58 G HA3 0.083 4.043 3.960 -0.001 0.000 0.201 58 G C 0.419 175.104 174.900 -0.359 0.000 0.997 58 G CA -0.089 44.947 45.100 -0.106 0.000 0.652 58 G HN 0.982 nan 8.290 nan 0.000 0.500 59 G N -0.429 108.211 108.800 -0.267 0.000 2.596 59 G HA2 0.518 4.477 3.960 -0.001 0.000 0.233 59 G HA3 0.518 4.477 3.960 -0.001 0.000 0.233 59 G C 0.488 175.331 174.900 -0.095 0.000 2.234 59 G CA 1.251 46.120 45.100 -0.386 0.000 0.878 59 G HN 2.568 nan 8.290 nan 0.000 0.491 60 S N -1.964 113.720 115.700 -0.026 0.000 3.449 60 S HA 0.164 4.633 4.470 -0.001 0.000 0.857 60 S C 1.870 176.519 174.600 0.081 0.000 1.187 60 S CA 1.058 59.211 58.200 -0.078 0.000 0.927 60 S CB -0.632 62.438 63.200 -0.217 0.000 0.661 60 S HN 2.173 nan 8.310 nan 0.000 0.275 61 G N 3.294 112.076 108.800 -0.031 0.000 2.440 61 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.218 61 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.218 61 G C 1.489 176.458 174.900 0.116 0.000 1.154 61 G CA 1.182 46.315 45.100 0.055 0.000 0.767 61 G HN 1.589 nan 8.290 nan 0.000 0.552 62 I N -1.884 118.700 120.570 0.023 0.000 2.361 62 I HA -0.131 4.039 4.170 -0.001 0.000 0.251 62 I C 2.496 178.675 176.117 0.103 0.000 1.133 62 I CA 1.738 63.074 61.300 0.059 0.000 1.413 62 I CB -0.389 37.618 38.000 0.011 0.000 1.073 62 I HN 0.183 nan 8.210 nan 0.000 0.424 63 Q N 0.695 120.581 119.800 0.142 0.000 2.137 63 Q HA -0.154 4.185 4.340 -0.001 0.000 0.198 63 Q C 2.205 178.410 176.000 0.342 0.000 0.960 63 Q CA 1.360 57.288 55.803 0.208 0.000 0.847 63 Q CB -0.088 28.749 28.738 0.165 0.000 0.915 63 Q HN 0.608 nan 8.270 nan 0.000 0.448 64 F N 0.780 120.866 119.950 0.227 0.000 2.171 64 F HA -0.194 4.333 4.527 -0.000 0.000 0.300 64 F C 1.825 177.650 175.800 0.041 0.000 1.090 64 F CA 1.096 59.099 58.000 0.004 0.000 1.293 64 F CB 0.079 38.931 39.000 -0.245 0.000 1.013 64 F HN 0.038 nan 8.300 nan 0.000 0.486 65 I N 0.223 120.882 120.570 0.149 0.000 2.226 65 I HA -0.331 3.839 4.170 -0.001 0.000 0.245 65 I C 2.169 178.290 176.117 0.006 0.000 1.100 65 I CA 1.501 62.833 61.300 0.053 0.000 1.374 65 I CB -0.478 37.569 38.000 0.078 0.000 1.057 65 I HN 0.086 nan 8.210 nan 0.000 0.413 66 K N -0.286 120.142 120.400 0.047 0.000 2.057 66 K HA -0.254 4.065 4.320 -0.001 0.000 0.207 66 K C 2.114 178.713 176.600 -0.000 0.000 1.049 66 K CA 1.716 58.020 56.287 0.027 0.000 0.931 66 K CB -0.464 32.066 32.500 0.050 0.000 0.714 66 K HN 0.375 nan 8.250 nan 0.000 0.440 67 H N 0.998 120.012 119.070 -0.093 0.000 2.319 67 H HA -0.068 4.488 4.556 -0.001 0.000 0.299 67 H C 1.878 177.069 175.328 -0.229 0.000 1.092 67 H CA 1.643 57.598 56.048 -0.155 0.000 1.302 67 H CB -0.060 29.572 29.762 -0.216 0.000 1.373 67 H HN 0.030 nan 8.280 nan 0.000 0.497 68 L N 0.169 121.307 121.223 -0.141 0.000 2.127 68 L HA -0.175 4.164 4.340 -0.001 0.000 0.211 68 L C 1.923 178.715 176.870 -0.131 0.000 1.089 68 L CA 1.084 55.830 54.840 -0.157 0.000 0.757 68 L CB -0.196 41.753 42.059 -0.183 0.000 0.899 68 L HN 0.266 nan 8.230 nan 0.000 0.434 69 K N 0.019 120.352 120.400 -0.111 0.000 2.459 69 K HA 0.041 4.361 4.320 -0.001 0.000 0.193 69 K C 1.525 178.059 176.600 -0.111 0.000 1.030 69 K CA 0.542 56.772 56.287 -0.094 0.000 1.026 69 K CB -0.005 32.458 32.500 -0.061 0.000 0.809 69 K HN 0.309 nan 8.250 nan 0.000 0.504 70 R N 1.032 121.439 120.500 -0.155 0.000 2.356 70 R HA 0.074 4.413 4.340 -0.001 0.000 0.234 70 R C -0.193 176.007 176.300 -0.167 0.000 0.929 70 R CA 0.064 56.066 56.100 -0.163 0.000 1.084 70 R CB 0.252 30.425 30.300 -0.211 0.000 1.105 70 R HN 0.114 nan 8.270 nan 0.000 0.515 71 E N -0.861 119.244 120.200 -0.158 0.000 2.304 71 E HA 0.079 4.428 4.350 -0.001 0.000 0.277 71 E C -0.250 176.259 176.600 -0.152 0.000 0.898 71 E CA -0.264 56.051 56.400 -0.142 0.000 0.764 71 E CB 1.642 31.260 29.700 -0.137 0.000 1.216 71 E HN -0.138 nan 8.360 nan 0.000 0.419 72 S N 4.368 119.982 115.700 -0.144 0.000 2.584 72 S HA -0.002 4.468 4.470 -0.001 0.000 0.240 72 S C 0.840 175.289 174.600 -0.250 0.000 0.975 72 S CA 0.924 59.027 58.200 -0.161 0.000 0.949 72 S CB -0.046 63.080 63.200 -0.125 0.000 0.761 72 S HN 0.622 nan 8.310 nan 0.000 0.536 73 M N 0.127 119.514 119.600 -0.356 0.000 2.340 73 M HA 0.165 4.644 4.480 -0.001 0.000 0.345 73 M C 1.105 176.882 176.300 -0.871 0.000 1.008 73 M CA 0.985 55.879 55.300 -0.676 0.000 0.987 73 M CB -0.024 32.015 32.600 -0.935 0.000 1.598 73 M HN 0.570 nan 8.290 nan 0.000 0.569 74 T N 0.540 114.827 114.554 -0.445 0.000 13.487 74 T HA -0.276 4.074 4.350 -0.001 0.000 0.410 74 T C 1.295 175.901 174.700 -0.156 0.000 1.510 74 T CA 1.800 63.770 62.100 -0.216 0.000 2.465 74 T CB -1.316 67.479 68.868 -0.122 0.000 2.681 74 T HN 0.522 nan 8.240 nan 0.000 0.404 75 R N 1.840 122.241 120.500 -0.166 0.000 2.159 75 R HA 0.069 4.409 4.340 -0.001 0.000 0.237 75 R C 1.127 177.370 176.300 -0.095 0.000 1.131 75 R CA 2.115 58.144 56.100 -0.119 0.000 0.982 75 R CB -0.397 29.836 30.300 -0.112 0.000 0.868 75 R HN 0.514 nan 8.270 nan 0.000 0.453 76 D N 0.448 120.785 120.400 -0.105 0.000 2.431 76 D HA 0.232 4.871 4.640 -0.001 0.000 0.213 76 D C 0.088 176.351 176.300 -0.062 0.000 1.130 76 D CA -0.100 53.853 54.000 -0.078 0.000 0.834 76 D CB 0.394 41.147 40.800 -0.080 0.000 0.985 76 D HN 0.205 nan 8.370 nan 0.000 0.504 77 I N 3.776 124.310 120.570 -0.061 0.000 2.471 77 I HA 0.094 4.264 4.170 -0.001 0.000 0.286 77 I C -1.951 174.155 176.117 -0.019 0.000 1.079 77 I CA -1.516 59.767 61.300 -0.028 0.000 1.398 77 I CB 0.758 38.757 38.000 -0.002 0.000 1.403 77 I HN -0.310 nan 8.210 nan 0.000 0.530 78 P HA 0.127 nan 4.420 nan 0.000 0.271 78 P C -0.789 176.495 177.300 -0.027 0.000 1.218 78 P CA -0.106 62.977 63.100 -0.027 0.000 0.780 78 P CB 1.217 32.900 31.700 -0.029 0.000 0.901 79 V N 3.612 123.499 119.914 -0.046 0.000 2.487 79 V HA 0.324 4.444 4.120 -0.001 0.000 0.298 79 V C 0.217 176.242 176.094 -0.114 0.000 1.028 79 V CA -0.822 61.450 62.300 -0.047 0.000 0.860 79 V CB 2.019 33.833 31.823 -0.015 0.000 0.991 79 V HN 0.490 nan 8.190 nan 0.000 0.427 80 V N 5.984 125.828 119.914 -0.116 0.000 2.448 80 V HA 0.670 4.790 4.120 -0.001 0.000 0.295 80 V C -0.421 175.593 176.094 -0.134 0.000 1.025 80 V CA -0.445 61.751 62.300 -0.173 0.000 0.859 80 V CB 1.725 33.453 31.823 -0.159 0.000 0.988 80 V HN 0.803 nan 8.190 nan 0.000 0.431 81 M N 5.860 125.355 119.600 -0.175 0.000 2.528 81 M HA 0.599 5.079 4.480 -0.001 0.000 0.318 81 M C -1.191 175.167 176.300 0.096 0.000 1.195 81 M CA -0.653 54.641 55.300 -0.010 0.000 1.000 81 M CB 1.702 34.329 32.600 0.045 0.000 1.615 81 M HN 0.669 nan 8.290 nan 0.000 0.469 82 L N 2.579 123.895 121.223 0.154 0.000 2.534 82 L HA 0.345 4.685 4.340 -0.001 0.000 0.259 82 L C -0.623 176.358 176.870 0.186 0.000 1.108 82 L CA 0.005 54.934 54.840 0.147 0.000 0.905 82 L CB 0.997 43.127 42.059 0.120 0.000 1.138 82 L HN 0.814 nan 8.230 nan 0.000 0.475 83 T N 0.303 114.963 114.554 0.176 0.000 2.888 83 T HA 0.788 5.138 4.350 -0.001 0.000 0.284 83 T C 0.398 175.132 174.700 0.058 0.000 1.017 83 T CA -0.338 61.825 62.100 0.105 0.000 1.022 83 T CB 1.980 70.891 68.868 0.073 0.000 1.013 83 T HN 0.651 nan 8.240 nan 0.000 0.465 84 A N 3.494 126.303 122.820 -0.018 0.000 3.037 84 A HA 0.506 4.825 4.320 -0.001 0.000 0.272 84 A C 0.826 178.376 177.584 -0.056 0.000 1.723 84 A CA -0.378 51.639 52.037 -0.033 0.000 1.413 84 A CB -1.184 17.785 19.000 -0.052 0.000 1.112 84 A HN 0.976 nan 8.150 nan 0.000 0.606 85 R N -0.894 119.592 120.500 -0.023 0.000 3.777 85 R HA -0.197 4.142 4.340 -0.001 0.000 0.525 85 R C 1.220 177.488 176.300 -0.053 0.000 0.241 85 R CA 0.746 56.830 56.100 -0.027 0.000 1.635 85 R CB -1.158 29.123 30.300 -0.032 0.000 1.033 85 R HN 1.817 nan 8.270 nan 0.000 0.552 86 G N 0.814 109.587 108.800 -0.045 0.000 3.025 86 G HA2 -0.451 3.509 3.960 -0.001 0.000 0.529 86 G HA3 -0.451 3.509 3.960 -0.001 0.000 0.529 86 G C 0.838 175.688 174.900 -0.085 0.000 0.974 86 G CA 1.608 46.674 45.100 -0.057 0.000 0.795 86 G HN 0.910 nan 8.290 nan 0.000 0.992 87 E N 0.930 121.076 120.200 -0.090 0.000 2.515 87 E HA -0.043 4.306 4.350 -0.001 0.000 0.201 87 E C 1.953 178.458 176.600 -0.158 0.000 1.071 87 E CA 1.483 57.820 56.400 -0.106 0.000 0.880 87 E CB -0.053 29.596 29.700 -0.085 0.000 0.828 87 E HN 0.637 nan 8.360 nan 0.000 0.540 88 E N 2.063 122.147 120.200 -0.193 0.000 2.028 88 E HA -0.217 4.133 4.350 -0.001 0.000 0.190 88 E C 2.017 178.459 176.600 -0.263 0.000 0.984 88 E CA 1.547 57.761 56.400 -0.310 0.000 0.800 88 E CB -0.184 29.320 29.700 -0.327 0.000 0.758 88 E HN 0.394 nan 8.360 nan 0.000 0.448 89 E N -0.245 119.852 120.200 -0.173 0.000 2.110 89 E HA -0.214 4.136 4.350 -0.001 0.000 0.193 89 E C 1.226 177.690 176.600 -0.226 0.000 0.988 89 E CA 1.472 57.773 56.400 -0.165 0.000 0.804 89 E CB -0.048 29.587 29.700 -0.108 0.000 0.745 89 E HN 0.369 nan 8.360 nan 0.000 0.458 90 D N -0.006 120.292 120.400 -0.170 0.000 2.144 90 D HA -0.124 4.515 4.640 -0.001 0.000 0.200 90 D C 1.943 178.168 176.300 -0.125 0.000 0.978 90 D CA 0.760 54.672 54.000 -0.146 0.000 0.833 90 D CB -0.215 40.523 40.800 -0.103 0.000 0.961 90 D HN 0.156 nan 8.370 nan 0.000 0.470 91 R N 0.368 120.798 120.500 -0.117 0.000 2.148 91 R HA -0.026 4.314 4.340 -0.001 0.000 0.227 91 R C 2.277 178.575 176.300 -0.002 0.000 1.103 91 R CA 0.438 56.502 56.100 -0.060 0.000 0.983 91 R CB 0.076 30.330 30.300 -0.077 0.000 0.874 91 R HN 0.093 nan 8.270 nan 0.000 0.451 92 V N 0.441 120.334 119.914 -0.035 0.000 2.379 92 V HA -0.050 4.069 4.120 -0.001 0.000 0.243 92 V C 1.422 177.517 176.094 0.002 0.000 1.035 92 V CA 0.832 63.193 62.300 0.102 0.000 1.035 92 V CB -0.379 31.565 31.823 0.202 0.000 0.673 92 V HN 0.185 nan 8.190 nan 0.000 0.457 93 R N 0.130 120.433 120.500 -0.327 0.000 2.694 93 R HA 0.283 4.622 4.340 -0.001 0.000 0.268 93 R C 1.426 177.660 176.300 -0.109 0.000 1.061 93 R CA 1.102 56.974 56.100 -0.379 0.000 1.133 93 R CB 0.355 30.303 30.300 -0.586 0.000 1.020 93 R HN 0.549 nan 8.270 nan 0.000 0.475 94 G N 1.658 110.440 108.800 -0.031 0.000 2.396 94 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.242 94 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.242 94 G C 0.077 174.999 174.900 0.037 0.000 1.069 94 G CA 0.347 45.450 45.100 0.004 0.000 0.633 94 G HN 0.494 nan 8.290 nan 0.000 0.517 95 L N 1.642 122.899 121.223 0.056 0.000 2.464 95 L HA 0.542 4.882 4.340 -0.001 0.000 0.264 95 L C 1.071 178.000 176.870 0.098 0.000 1.199 95 L CA -0.032 54.857 54.840 0.083 0.000 0.818 95 L CB 0.471 42.598 42.059 0.113 0.000 1.102 95 L HN 0.158 nan 8.230 nan 0.000 0.473 96 E N 2.270 122.520 120.200 0.083 0.000 2.322 96 E HA -0.026 4.324 4.350 -0.001 0.000 0.195 96 E C 1.333 177.988 176.600 0.091 0.000 1.198 96 E CA 0.226 56.672 56.400 0.076 0.000 1.132 96 E CB -0.606 29.126 29.700 0.054 0.000 1.213 96 E HN 0.801 nan 8.360 nan 0.000 0.450 97 T N 0.069 114.701 114.554 0.130 0.000 2.620 97 T HA -0.209 4.140 4.350 -0.001 0.000 0.267 97 T C 1.541 176.303 174.700 0.104 0.000 1.044 97 T CA 2.146 64.334 62.100 0.147 0.000 1.161 97 T CB -0.093 68.919 68.868 0.240 0.000 0.862 97 T HN 0.575 nan 8.240 nan 0.000 0.438 98 G N 0.591 109.447 108.800 0.093 0.000 2.278 98 G HA2 -0.007 3.952 3.960 -0.001 0.000 0.210 98 G HA3 -0.007 3.952 3.960 -0.001 0.000 0.210 98 G C 0.324 175.234 174.900 0.017 0.000 1.000 98 G CA 0.091 45.220 45.100 0.049 0.000 0.635 98 G HN 0.957 nan 8.290 nan 0.000 0.495 99 A N 0.641 123.460 122.820 -0.001 0.000 2.520 99 A HA 0.457 4.776 4.320 -0.001 0.000 0.235 99 A C 1.179 178.664 177.584 -0.166 0.000 1.065 99 A CA 1.183 53.139 52.037 -0.135 0.000 0.764 99 A CB 0.184 18.989 19.000 -0.324 0.000 1.002 99 A HN 0.301 nan 8.150 nan 0.000 0.502 100 D N -0.377 119.915 120.400 -0.181 0.000 2.271 100 D HA 0.043 4.682 4.640 -0.001 0.000 0.206 100 D C -0.017 176.192 176.300 -0.153 0.000 0.967 100 D CA 1.024 54.952 54.000 -0.121 0.000 0.867 100 D CB 0.383 41.135 40.800 -0.080 0.000 0.960 100 D HN 0.634 nan 8.370 nan 0.000 0.509 101 D N -1.851 118.352 120.400 -0.329 0.000 2.779 101 D HA 0.242 4.882 4.640 -0.001 0.000 0.331 101 D C -1.690 174.261 176.300 -0.582 0.000 1.331 101 D CA -0.502 53.336 54.000 -0.269 0.000 0.866 101 D CB 1.172 41.923 40.800 -0.082 0.000 1.409 101 D HN -0.191 nan 8.370 nan 0.000 0.486 102 Y N -0.242 120.057 120.300 -0.002 0.000 2.534 102 Y HA 0.568 5.117 4.550 -0.001 0.000 0.345 102 Y C -0.329 175.561 175.900 -0.015 0.000 1.031 102 Y CA -1.036 57.067 58.100 0.005 0.000 1.022 102 Y CB 2.056 40.529 38.460 0.021 0.000 1.292 102 Y HN 0.224 nan 8.280 nan 0.000 0.459 103 I N -0.395 120.251 120.570 0.126 0.000 2.571 103 I HA 0.600 4.770 4.170 -0.001 0.000 0.289 103 I C -0.849 175.375 176.117 0.178 0.000 1.115 103 I CA -0.894 60.447 61.300 0.068 0.000 1.045 103 I CB 2.124 40.033 38.000 -0.151 0.000 1.238 103 I HN 0.595 nan 8.210 nan 0.000 0.424 104 T N 2.447 117.122 114.554 0.201 0.000 2.897 104 T HA 0.389 4.738 4.350 -0.001 0.000 0.294 104 T C -0.060 174.813 174.700 0.288 0.000 1.004 104 T CA -0.817 61.398 62.100 0.192 0.000 1.106 104 T CB 1.228 70.157 68.868 0.102 0.000 0.949 104 T HN 0.612 nan 8.240 nan 0.000 0.520 105 K N 3.652 124.152 120.400 0.167 0.000 2.234 105 K HA 0.355 4.674 4.320 -0.001 0.000 0.282 105 K C -2.307 174.262 176.600 -0.052 0.000 1.039 105 K CA -1.719 54.557 56.287 -0.017 0.000 0.928 105 K CB 0.666 33.134 32.500 -0.054 0.000 1.039 105 K HN 0.493 nan 8.250 nan 0.000 0.470 106 P HA 0.250 nan 4.420 nan 0.000 0.286 106 P C -1.171 176.039 177.300 -0.151 0.000 1.261 106 P CA -0.519 62.420 63.100 -0.267 0.000 0.821 106 P CB 0.606 32.194 31.700 -0.187 0.000 1.013 107 F N -1.280 118.677 119.950 0.012 0.000 2.611 107 F HA 0.696 5.223 4.527 -0.000 0.000 0.324 107 F C 0.155 175.965 175.800 0.017 0.000 1.061 107 F CA -1.544 56.464 58.000 0.013 0.000 0.954 107 F CB 0.461 39.469 39.000 0.013 0.000 1.301 107 F HN 0.297 nan 8.300 nan 0.000 0.482 108 S N -0.219 115.664 115.700 0.305 0.000 2.632 108 S HA 0.459 4.929 4.470 -0.001 0.000 0.271 108 S C -2.201 172.559 174.600 0.266 0.000 1.260 108 S CA -1.054 57.270 58.200 0.207 0.000 1.010 108 S CB 1.419 64.693 63.200 0.123 0.000 0.965 108 S HN 0.517 nan 8.310 nan 0.000 0.534 109 P HA -0.077 nan 4.420 nan 0.000 0.216 109 P C 1.141 178.499 177.300 0.098 0.000 1.150 109 P CA 1.332 64.530 63.100 0.162 0.000 0.837 109 P CB 0.070 31.848 31.700 0.131 0.000 0.786 110 K N -0.349 120.102 120.400 0.085 0.000 2.057 110 K HA -0.182 4.138 4.320 -0.001 0.000 0.207 110 K C 2.199 178.822 176.600 0.039 0.000 1.049 110 K CA 1.254 57.575 56.287 0.057 0.000 0.931 110 K CB -0.301 32.230 32.500 0.051 0.000 0.714 110 K HN 0.220 nan 8.250 nan 0.000 0.440 111 E N 0.921 121.151 120.200 0.049 0.000 2.072 111 E HA -0.201 4.149 4.350 -0.001 0.000 0.191 111 E C 2.053 178.616 176.600 -0.062 0.000 0.985 111 E CA 0.696 57.106 56.400 0.017 0.000 0.801 111 E CB 0.045 29.779 29.700 0.056 0.000 0.750 111 E HN 0.093 nan 8.360 nan 0.000 0.452 112 L N 0.494 121.650 121.223 -0.111 0.000 1.989 112 L HA -0.175 4.164 4.340 -0.001 0.000 0.211 112 L C 2.264 179.020 176.870 -0.191 0.000 1.071 112 L CA 1.591 56.256 54.840 -0.292 0.000 0.749 112 L CB -0.639 41.214 42.059 -0.343 0.000 0.890 112 L HN 0.028 nan 8.230 nan 0.000 0.431 113 V N 0.204 120.064 119.914 -0.090 0.000 2.343 113 V HA -0.260 3.860 4.120 -0.001 0.000 0.247 113 V C 2.816 178.907 176.094 -0.006 0.000 1.051 113 V CA 1.571 63.849 62.300 -0.037 0.000 1.036 113 V CB -1.436 30.430 31.823 0.072 0.000 0.654 113 V HN 0.633 nan 8.190 nan 0.000 0.451 114 A N -0.007 122.810 122.820 -0.005 0.000 1.902 114 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 114 A C 2.363 179.937 177.584 -0.016 0.000 1.181 114 A CA 1.436 53.476 52.037 0.005 0.000 0.623 114 A CB -0.395 18.610 19.000 0.008 0.000 0.818 114 A HN 0.404 nan 8.150 nan 0.000 0.443 115 R N -0.230 120.238 120.500 -0.053 0.000 2.075 115 R HA 0.031 4.371 4.340 -0.001 0.000 0.232 115 R C 2.036 178.290 176.300 -0.077 0.000 1.126 115 R CA 1.260 57.322 56.100 -0.064 0.000 0.963 115 R CB -1.019 29.224 30.300 -0.094 0.000 0.858 115 R HN 0.642 nan 8.270 nan 0.000 0.435 116 I N 1.240 121.737 120.570 -0.121 0.000 2.163 116 I HA -0.311 3.859 4.170 -0.001 0.000 0.243 116 I C 2.234 178.325 176.117 -0.044 0.000 1.085 116 I CA 1.555 62.773 61.300 -0.138 0.000 1.347 116 I CB -0.273 37.554 38.000 -0.289 0.000 1.044 116 I HN 0.156 nan 8.210 nan 0.000 0.408 117 K N 0.737 121.148 120.400 0.018 0.000 2.097 117 K HA -0.130 4.190 4.320 -0.001 0.000 0.206 117 K C 2.227 178.849 176.600 0.037 0.000 1.049 117 K CA 1.443 57.777 56.287 0.079 0.000 0.933 117 K CB -0.226 32.340 32.500 0.110 0.000 0.717 117 K HN 0.331 nan 8.250 nan 0.000 0.442 118 A N 0.981 123.809 122.820 0.013 0.000 1.897 118 A HA -0.086 4.234 4.320 -0.001 0.000 0.215 118 A C 2.348 179.932 177.584 0.000 0.000 1.181 118 A CA 1.114 53.156 52.037 0.007 0.000 0.620 118 A CB -0.504 18.497 19.000 0.002 0.000 0.821 118 A HN 0.056 nan 8.150 nan 0.000 0.443 119 V N 0.169 120.075 119.914 -0.013 0.000 2.407 119 V HA -0.294 3.825 4.120 -0.001 0.000 0.248 119 V C 2.602 178.690 176.094 -0.009 0.000 1.055 119 V CA 2.130 64.418 62.300 -0.020 0.000 1.049 119 V CB -0.705 31.091 31.823 -0.044 0.000 0.662 119 V HN 0.562 nan 8.190 nan 0.000 0.455 120 M N -0.935 118.668 119.600 0.004 0.000 2.254 120 M HA -0.127 4.353 4.480 -0.001 0.000 0.265 120 M C 2.400 178.710 176.300 0.018 0.000 1.066 120 M CA 1.458 56.769 55.300 0.019 0.000 1.123 120 M CB -0.470 32.160 32.600 0.049 0.000 1.388 120 M HN 0.165 nan 8.290 nan 0.000 0.425 121 R N 0.088 120.598 120.500 0.018 0.000 2.120 121 R HA -0.070 4.270 4.340 -0.001 0.000 0.234 121 R C 1.913 178.216 176.300 0.006 0.000 1.123 121 R CA 1.104 57.212 56.100 0.013 0.000 0.975 121 R CB 0.144 30.452 30.300 0.014 0.000 0.866 121 R HN 0.094 nan 8.270 nan 0.000 0.446 122 R N -0.048 120.454 120.500 0.003 0.000 2.334 122 R HA 0.153 4.493 4.340 -0.001 0.000 0.216 122 R C 0.416 176.714 176.300 -0.004 0.000 0.905 122 R CA -0.145 55.955 56.100 0.000 0.000 1.064 122 R CB -0.375 29.925 30.300 0.000 0.000 1.046 122 R HN 0.179 nan 8.270 nan 0.000 0.508 123 I N 0.000 120.567 120.570 -0.006 0.000 2.984 123 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 123 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 123 I CB 0.000 37.992 38.000 -0.014 0.000 1.214 123 I HN 0.000 nan 8.210 nan 0.000 0.494