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 2iyn_1_B DATA FIRST_RESID 1 DATA SEQUENCE MARRILVVED EAPIREMVCF VLEQNGFQPV EAEDYDSAVN QLNEPWPDLI DATA SEQUENCE LLDWMLPGGS GIQFIKHLKR ESMTRDIPVV MLTARGEEED RVRGLETGAD DATA SEQUENCE DYITKPFSPK ELVARIKAVM RRIS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 A N 1.035 123.882 122.820 0.045 0.000 2.603 2 A HA 0.389 4.711 4.320 0.003 0.000 0.277 2 A C 1.363 179.064 177.584 0.196 0.000 1.158 2 A CA -0.349 51.764 52.037 0.128 0.000 0.962 2 A CB 0.117 19.163 19.000 0.077 0.000 1.189 2 A HN 0.427 nan 8.150 nan 0.000 0.552 3 R N 0.907 121.474 120.500 0.110 0.000 2.126 3 R HA -0.022 4.320 4.340 0.003 0.000 0.224 3 R C 0.137 176.555 176.300 0.197 0.000 1.128 3 R CA 0.794 56.959 56.100 0.109 0.000 0.895 3 R CB -0.475 29.860 30.300 0.058 0.000 0.817 3 R HN 0.296 nan 8.270 nan 0.000 0.435 4 R N 1.541 122.129 120.500 0.148 0.000 2.234 4 R HA 0.293 4.634 4.340 0.003 0.000 0.324 4 R C -0.311 176.052 176.300 0.105 0.000 1.054 4 R CA -0.225 55.948 56.100 0.121 0.000 0.912 4 R CB 0.859 31.212 30.300 0.089 0.000 1.030 4 R HN 0.167 nan 8.270 nan 0.000 0.455 5 I N 4.882 125.494 120.570 0.069 0.000 2.389 5 I HA 0.170 4.342 4.170 0.003 0.000 0.288 5 I C -0.215 175.905 176.117 0.005 0.000 0.999 5 I CA -1.179 60.123 61.300 0.004 0.000 1.129 5 I CB 1.365 39.301 38.000 -0.107 0.000 1.288 5 I HN 0.353 nan 8.210 nan 0.000 0.444 6 L N 8.529 129.761 121.223 0.015 0.000 2.278 6 L HA 0.326 4.668 4.340 0.003 0.000 0.287 6 L C -0.303 176.554 176.870 -0.021 0.000 1.072 6 L CA -0.010 54.834 54.840 0.006 0.000 0.819 6 L CB 0.919 42.999 42.059 0.036 0.000 1.176 6 L HN 0.308 nan 8.230 nan 0.000 0.435 7 V N 6.626 126.523 119.914 -0.029 0.000 2.318 7 V HA 0.300 4.421 4.120 0.003 0.000 0.271 7 V C -0.060 175.999 176.094 -0.059 0.000 1.030 7 V CA -0.654 61.626 62.300 -0.032 0.000 0.844 7 V CB 1.157 32.975 31.823 -0.009 0.000 1.015 7 V HN 0.481 nan 8.190 nan 0.000 0.460 8 V N 4.651 124.509 119.914 -0.094 0.000 2.318 8 V HA 0.635 4.757 4.120 0.003 0.000 0.271 8 V C -0.180 175.859 176.094 -0.091 0.000 1.030 8 V CA -0.244 61.960 62.300 -0.160 0.000 0.844 8 V CB 1.036 32.648 31.823 -0.351 0.000 1.015 8 V HN 0.993 nan 8.190 nan 0.000 0.460 9 E N 3.516 123.682 120.200 -0.057 0.000 2.406 9 E HA 0.234 4.585 4.350 0.003 0.000 0.297 9 E C 0.088 176.684 176.600 -0.008 0.000 0.917 9 E CA -0.430 55.966 56.400 -0.007 0.000 0.795 9 E CB 1.542 31.256 29.700 0.024 0.000 1.285 9 E HN 0.569 nan 8.360 nan 0.000 0.400 10 D N 3.293 123.695 120.400 0.003 0.000 2.347 10 D HA -0.053 4.589 4.640 0.003 0.000 0.213 10 D C -0.455 175.849 176.300 0.007 0.000 0.985 10 D CA 0.230 54.231 54.000 0.002 0.000 0.879 10 D CB 0.338 41.141 40.800 0.006 0.000 0.919 10 D HN 0.494 nan 8.370 nan 0.000 0.526 11 E N 0.511 120.720 120.200 0.014 0.000 2.046 11 E HA 0.412 4.764 4.350 0.003 0.000 0.279 11 E C 0.656 177.261 176.600 0.008 0.000 0.989 11 E CA -0.399 56.008 56.400 0.011 0.000 0.798 11 E CB 1.737 31.445 29.700 0.013 0.000 1.086 11 E HN 0.135 nan 8.360 nan 0.000 0.399 12 A N 7.007 129.829 122.820 0.003 0.000 1.884 12 A HA -0.185 4.137 4.320 0.003 0.000 0.219 12 A C -0.346 177.240 177.584 0.003 0.000 1.197 12 A CA 1.555 53.594 52.037 0.003 0.000 0.637 12 A CB -1.319 17.680 19.000 -0.001 0.000 0.827 12 A HN 0.498 nan 8.150 nan 0.000 0.450 13 P HA -0.095 nan 4.420 nan 0.000 0.218 13 P C 1.462 178.758 177.300 -0.006 0.000 1.149 13 P CA 1.060 64.152 63.100 -0.013 0.000 0.817 13 P CB -0.205 31.481 31.700 -0.023 0.000 0.785 14 I N -0.467 120.102 120.570 -0.001 0.000 2.353 14 I HA -0.144 4.028 4.170 0.003 0.000 0.248 14 I C 2.962 179.108 176.117 0.047 0.000 1.119 14 I CA 1.056 62.362 61.300 0.010 0.000 1.417 14 I CB -0.435 37.571 38.000 0.010 0.000 1.078 14 I HN -0.136 nan 8.210 nan 0.000 0.421 15 R N 1.299 121.822 120.500 0.040 0.000 2.075 15 R HA -0.174 4.168 4.340 0.003 0.000 0.232 15 R C 2.066 178.401 176.300 0.058 0.000 1.126 15 R CA 1.577 57.705 56.100 0.046 0.000 0.963 15 R CB -0.034 30.281 30.300 0.025 0.000 0.858 15 R HN 0.347 nan 8.270 nan 0.000 0.435 16 E N 0.023 120.252 120.200 0.049 0.000 2.152 16 E HA -0.188 4.164 4.350 0.003 0.000 0.192 16 E C 1.958 178.619 176.600 0.102 0.000 0.983 16 E CA 1.020 57.458 56.400 0.063 0.000 0.818 16 E CB -0.041 29.677 29.700 0.031 0.000 0.758 16 E HN 0.300 nan 8.360 nan 0.000 0.467 17 M N 0.847 120.495 119.600 0.079 0.000 2.067 17 M HA -0.145 4.337 4.480 0.003 0.000 0.260 17 M C 2.166 178.582 176.300 0.193 0.000 1.069 17 M CA 1.495 56.862 55.300 0.112 0.000 1.117 17 M CB -0.272 32.360 32.600 0.053 0.000 1.334 17 M HN 0.032 nan 8.290 nan 0.000 0.407 18 V N 0.346 120.356 119.914 0.160 0.000 2.295 18 V HA -0.343 3.779 4.120 0.003 0.000 0.246 18 V C 2.655 178.819 176.094 0.117 0.000 1.049 18 V CA 1.964 64.357 62.300 0.156 0.000 1.024 18 V CB -1.154 30.751 31.823 0.137 0.000 0.648 18 V HN 0.620 nan 8.190 nan 0.000 0.447 19 C N -0.580 118.787 119.300 0.111 0.000 2.413 19 C HA -0.186 4.276 4.460 0.003 0.000 0.276 19 C C 2.562 177.632 174.990 0.133 0.000 1.248 19 C CA 1.270 60.347 59.018 0.098 0.000 1.742 19 C CB -1.222 26.572 27.740 0.090 0.000 2.017 19 C HN 0.662 nan 8.230 nan 0.000 0.481 20 F N 1.628 121.604 119.950 0.042 0.000 2.095 20 F HA -0.178 4.351 4.527 0.002 0.000 0.298 20 F C 2.235 178.071 175.800 0.060 0.000 1.104 20 F CA 1.966 59.994 58.000 0.046 0.000 1.232 20 F CB -0.493 38.529 39.000 0.037 0.000 0.987 20 F HN 0.037 nan 8.300 nan 0.000 0.475 21 V N 0.870 120.875 119.914 0.150 0.000 2.343 21 V HA -0.315 3.807 4.120 0.003 0.000 0.247 21 V C 2.450 178.545 176.094 0.002 0.000 1.051 21 V CA 1.989 64.318 62.300 0.047 0.000 1.036 21 V CB -0.762 31.145 31.823 0.140 0.000 0.654 21 V HN 0.392 nan 8.190 nan 0.000 0.451 22 L N -0.509 120.736 121.223 0.037 0.000 1.988 22 L HA -0.186 4.156 4.340 0.003 0.000 0.207 22 L C 2.564 179.528 176.870 0.156 0.000 1.071 22 L CA 1.800 56.708 54.840 0.113 0.000 0.744 22 L CB -0.774 41.291 42.059 0.011 0.000 0.893 22 L HN 0.297 nan 8.230 nan 0.000 0.433 23 E N -0.160 120.060 120.200 0.034 0.000 2.086 23 E HA -0.298 4.054 4.350 0.003 0.000 0.205 23 E C 2.232 178.778 176.600 -0.089 0.000 1.027 23 E CA 1.635 58.021 56.400 -0.023 0.000 0.830 23 E CB -0.087 29.571 29.700 -0.071 0.000 0.751 23 E HN 0.416 nan 8.360 nan 0.000 0.456 24 Q N -0.094 119.573 119.800 -0.222 0.000 2.364 24 Q HA -0.029 4.313 4.340 0.003 0.000 0.207 24 Q C 1.055 176.989 176.000 -0.110 0.000 0.970 24 Q CA 0.638 56.287 55.803 -0.256 0.000 0.888 24 Q CB 0.036 28.477 28.738 -0.495 0.000 0.951 24 Q HN 0.328 nan 8.270 nan 0.000 0.469 25 N N -0.664 118.030 118.700 -0.010 0.000 2.270 25 N HA 0.065 4.807 4.740 0.003 0.000 0.198 25 N C 0.569 176.013 175.510 -0.111 0.000 1.117 25 N CA 0.703 53.778 53.050 0.041 0.000 0.845 25 N CB 1.227 39.853 38.487 0.232 0.000 0.980 25 N HN 0.337 nan 8.380 nan 0.000 0.486 26 G N 0.723 109.454 108.800 -0.115 0.000 2.157 26 G HA2 -0.248 3.714 3.960 0.003 0.000 0.239 26 G HA3 -0.248 3.714 3.960 0.003 0.000 0.239 26 G C -0.021 174.695 174.900 -0.306 0.000 0.982 26 G CA -0.295 44.670 45.100 -0.225 0.000 0.650 26 G HN 0.217 nan 8.290 nan 0.000 0.527 27 F N 0.325 120.255 119.950 -0.033 0.000 2.375 27 F HA 0.625 5.154 4.527 0.003 0.000 0.313 27 F C 1.165 176.953 175.800 -0.019 0.000 1.176 27 F CA -0.263 57.725 58.000 -0.021 0.000 1.142 27 F CB 0.749 39.739 39.000 -0.017 0.000 1.275 27 F HN -0.024 nan 8.300 nan 0.000 0.544 28 Q N 2.822 122.743 119.800 0.203 0.000 2.462 28 Q HA 0.295 4.637 4.340 0.003 0.000 0.247 28 Q C -2.490 173.571 176.000 0.102 0.000 1.044 28 Q CA -2.162 53.707 55.803 0.110 0.000 0.803 28 Q CB 1.274 30.055 28.738 0.071 0.000 1.190 28 Q HN 0.159 nan 8.270 nan 0.000 0.507 29 P HA 0.115 nan 4.420 nan 0.000 0.278 29 P C -0.858 176.461 177.300 0.033 0.000 1.238 29 P CA -0.363 62.765 63.100 0.046 0.000 0.794 29 P CB 1.294 33.017 31.700 0.040 0.000 0.955 30 V N -0.181 119.744 119.914 0.018 0.000 2.588 30 V HA 0.530 4.652 4.120 0.003 0.000 0.304 30 V C -0.474 175.617 176.094 -0.004 0.000 1.042 30 V CA -0.855 61.449 62.300 0.007 0.000 0.877 30 V CB 1.918 33.742 31.823 0.002 0.000 0.996 30 V HN 0.397 nan 8.190 nan 0.000 0.425 31 E N 3.436 123.632 120.200 -0.006 0.000 2.266 31 E HA 0.754 5.106 4.350 0.003 0.000 0.277 31 E C -0.329 176.252 176.600 -0.032 0.000 1.018 31 E CA -0.559 55.833 56.400 -0.013 0.000 0.840 31 E CB 2.018 31.717 29.700 -0.002 0.000 1.082 31 E HN 1.148 nan 8.360 nan 0.000 0.395 32 A N 2.395 125.184 122.820 -0.052 0.000 2.414 32 A HA 0.180 4.502 4.320 0.003 0.000 0.286 32 A C 0.239 177.778 177.584 -0.076 0.000 1.073 32 A CA -0.682 51.309 52.037 -0.075 0.000 0.727 32 A CB 0.730 19.655 19.000 -0.125 0.000 1.215 32 A HN 0.842 nan 8.150 nan 0.000 0.430 33 E N 1.662 121.831 120.200 -0.052 0.000 2.472 33 E HA 0.119 4.471 4.350 0.003 0.000 0.196 33 E C -0.250 176.329 176.600 -0.035 0.000 1.033 33 E CA 0.675 57.053 56.400 -0.036 0.000 0.886 33 E CB 0.148 29.836 29.700 -0.019 0.000 0.944 33 E HN 0.660 nan 8.360 nan 0.000 0.492 34 D N -1.500 118.872 120.400 -0.046 0.000 2.626 34 D HA 0.002 4.644 4.640 0.003 0.000 0.278 34 D C 0.044 176.328 176.300 -0.028 0.000 1.211 34 D CA -0.911 53.079 54.000 -0.017 0.000 0.903 34 D CB -0.200 40.607 40.800 0.013 0.000 1.408 34 D HN -0.113 nan 8.370 nan 0.000 0.454 35 Y N 0.228 120.466 120.300 -0.104 0.000 2.207 35 Y HA -0.192 4.360 4.550 0.003 0.000 0.287 35 Y C 1.501 177.368 175.900 -0.055 0.000 1.156 35 Y CA 2.002 60.041 58.100 -0.103 0.000 1.182 35 Y CB 0.165 38.596 38.460 -0.048 0.000 0.979 35 Y HN 0.382 nan 8.280 nan 0.000 0.521 36 D N -1.159 119.326 120.400 0.142 0.000 2.137 36 D HA -0.129 4.513 4.640 0.003 0.000 0.202 36 D C 2.220 178.533 176.300 0.022 0.000 0.970 36 D CA 1.618 55.671 54.000 0.088 0.000 0.837 36 D CB -0.036 40.805 40.800 0.068 0.000 0.981 36 D HN 0.457 nan 8.370 nan 0.000 0.475 37 S N 0.652 116.346 115.700 -0.009 0.000 2.453 37 S HA 0.060 4.532 4.470 0.003 0.000 0.231 37 S C 2.069 176.641 174.600 -0.046 0.000 1.005 37 S CA 0.686 58.871 58.200 -0.025 0.000 0.949 37 S CB 0.166 63.348 63.200 -0.030 0.000 0.774 37 S HN 0.219 nan 8.310 nan 0.000 0.510 38 A N 2.112 124.869 122.820 -0.104 0.000 1.841 38 A HA 0.095 4.417 4.320 0.003 0.000 0.214 38 A C 2.339 179.970 177.584 0.078 0.000 1.195 38 A CA 1.455 53.400 52.037 -0.153 0.000 0.611 38 A CB -1.275 17.381 19.000 -0.572 0.000 0.835 38 A HN 0.380 nan 8.150 nan 0.000 0.443 39 V N 0.958 120.959 119.914 0.146 0.000 2.439 39 V HA -0.335 3.787 4.120 0.003 0.000 0.253 39 V C 2.152 178.304 176.094 0.096 0.000 1.074 39 V CA 2.361 64.751 62.300 0.150 0.000 1.076 39 V CB -1.123 30.691 31.823 -0.015 0.000 0.664 39 V HN 0.682 nan 8.190 nan 0.000 0.461 40 N N -1.118 117.608 118.700 0.044 0.000 2.446 40 N HA -0.078 4.664 4.740 0.003 0.000 0.179 40 N C 1.647 177.145 175.510 -0.021 0.000 1.054 40 N CA 0.236 53.291 53.050 0.009 0.000 0.905 40 N CB 0.133 38.618 38.487 -0.002 0.000 0.973 40 N HN 0.505 nan 8.380 nan 0.000 0.448 41 Q N 0.121 119.914 119.800 -0.012 0.000 2.319 41 Q HA 0.128 4.470 4.340 0.003 0.000 0.202 41 Q C 0.030 175.977 176.000 -0.088 0.000 0.896 41 Q CA 0.065 55.838 55.803 -0.050 0.000 0.942 41 Q CB 0.701 29.423 28.738 -0.028 0.000 1.083 41 Q HN 0.406 nan 8.270 nan 0.000 0.510 42 L N 3.788 124.993 121.223 -0.031 0.000 2.400 42 L HA 0.075 4.417 4.340 0.003 0.000 0.262 42 L C 0.219 176.791 176.870 -0.497 0.000 1.309 42 L CA 0.080 54.881 54.840 -0.064 0.000 1.186 42 L CB -0.991 41.182 42.059 0.190 0.000 1.375 42 L HN 0.207 nan 8.230 nan 0.000 0.433 43 N N 0.357 118.504 118.700 -0.923 0.000 2.927 43 N HA 0.167 4.909 4.740 0.003 0.000 0.248 43 N C -1.148 173.478 175.510 -1.473 0.000 1.443 43 N CA -0.970 51.315 53.050 -1.274 0.000 0.870 43 N CB 1.597 39.769 38.487 -0.525 0.000 1.444 43 N HN 0.176 nan 8.380 nan 0.000 0.519 44 E N 1.160 120.683 120.200 -1.129 0.000 2.384 44 E HA 0.170 4.522 4.350 0.003 0.000 0.266 44 E C -1.957 174.472 176.600 -0.286 0.000 1.012 44 E CA -1.171 54.883 56.400 -0.577 0.000 0.901 44 E CB 0.396 30.065 29.700 -0.052 0.000 0.967 44 E HN 0.286 nan 8.360 nan 0.000 0.435 45 P HA 0.069 nan 4.420 nan 0.000 0.280 45 P C -1.214 176.027 177.300 -0.099 0.000 1.244 45 P CA -0.266 62.807 63.100 -0.045 0.000 0.784 45 P CB 0.352 32.070 31.700 0.028 0.000 0.913 46 W N 3.626 124.940 121.300 0.024 0.000 2.184 46 W HA 0.296 4.958 4.660 0.003 0.000 0.338 46 W C -1.726 174.813 176.519 0.033 0.000 1.257 46 W CA -1.626 55.735 57.345 0.028 0.000 1.243 46 W CB -0.936 28.536 29.460 0.022 0.000 1.122 46 W HN 0.317 nan 8.180 nan 0.000 0.585 47 P HA -0.022 nan 4.420 nan 0.000 0.268 47 P C 0.269 177.671 177.300 0.170 0.000 1.205 47 P CA 0.200 63.401 63.100 0.168 0.000 0.771 47 P CB 0.824 32.613 31.700 0.149 0.000 0.858 48 D N 1.062 121.539 120.400 0.129 0.000 2.347 48 D HA 0.105 4.747 4.640 0.003 0.000 0.213 48 D C 0.507 176.857 176.300 0.082 0.000 0.985 48 D CA 0.867 54.932 54.000 0.108 0.000 0.879 48 D CB 0.515 41.385 40.800 0.115 0.000 0.919 48 D HN 0.210 nan 8.370 nan 0.000 0.526 49 L N 0.282 121.548 121.223 0.071 0.000 2.700 49 L HA 0.314 4.656 4.340 0.003 0.000 0.255 49 L C -1.998 174.895 176.870 0.038 0.000 0.933 49 L CA -0.505 54.360 54.840 0.041 0.000 0.920 49 L CB 2.179 44.237 42.059 -0.002 0.000 1.472 49 L HN -0.295 nan 8.230 nan 0.000 0.426 50 I N 4.389 124.990 120.570 0.052 0.000 2.433 50 I HA 0.434 4.606 4.170 0.003 0.000 0.292 50 I C -0.853 175.282 176.117 0.030 0.000 1.001 50 I CA -0.497 60.841 61.300 0.062 0.000 1.119 50 I CB 1.828 39.916 38.000 0.147 0.000 1.289 50 I HN 0.379 nan 8.210 nan 0.000 0.438 51 L N 6.790 128.011 121.223 -0.004 0.000 2.272 51 L HA 0.498 4.840 4.340 0.003 0.000 0.289 51 L C -0.937 175.933 176.870 -0.000 0.000 1.032 51 L CA -0.668 54.164 54.840 -0.013 0.000 0.810 51 L CB 1.627 43.657 42.059 -0.048 0.000 1.205 51 L HN 0.394 nan 8.230 nan 0.000 0.422 52 L N 3.737 124.982 121.223 0.035 0.000 2.372 52 L HA 0.433 4.775 4.340 0.003 0.000 0.274 52 L C -0.469 176.453 176.870 0.087 0.000 0.988 52 L CA -0.315 54.543 54.840 0.031 0.000 0.833 52 L CB 1.487 43.599 42.059 0.088 0.000 1.236 52 L HN 0.408 nan 8.230 nan 0.000 0.410 53 D N 3.738 124.175 120.400 0.062 0.000 2.425 53 D HA -0.081 4.561 4.640 0.003 0.000 0.247 53 D C 0.880 177.284 176.300 0.173 0.000 1.147 53 D CA 0.013 54.090 54.000 0.129 0.000 0.879 53 D CB 0.610 41.460 40.800 0.084 0.000 1.179 53 D HN 0.666 nan 8.370 nan 0.000 0.456 54 W N 5.308 126.645 121.300 0.062 0.000 2.425 54 W HA -0.025 4.640 4.660 0.009 0.000 0.277 54 W C -0.599 175.964 176.519 0.073 0.000 1.231 54 W CA 0.157 57.544 57.345 0.069 0.000 1.248 54 W CB -0.147 29.348 29.460 0.059 0.000 1.117 54 W HN 0.372 nan 8.180 nan 0.000 0.568 55 M N 1.671 121.208 119.600 -0.105 0.000 2.165 55 M HA 0.427 4.909 4.480 0.003 0.000 0.283 55 M C -1.752 174.523 176.300 -0.041 0.000 0.978 55 M CA -0.772 54.386 55.300 -0.237 0.000 0.948 55 M CB 1.176 33.681 32.600 -0.160 0.000 1.599 55 M HN -0.121 nan 8.290 nan 0.000 0.450 56 L N 4.792 125.989 121.223 -0.044 0.000 2.256 56 L HA 0.898 5.240 4.340 0.003 0.000 0.261 56 L C -2.294 174.564 176.870 -0.019 0.000 1.022 56 L CA -1.867 52.973 54.840 0.001 0.000 0.828 56 L CB 1.478 43.560 42.059 0.039 0.000 1.374 56 L HN 0.482 nan 8.230 nan 0.000 0.436 57 P HA 0.413 nan 4.420 nan 0.000 0.288 57 P C 0.372 177.662 177.300 -0.017 0.000 1.267 57 P CA 0.113 63.197 63.100 -0.027 0.000 0.815 57 P CB 1.615 33.306 31.700 -0.016 0.000 0.989 58 G N 1.313 110.070 108.800 -0.072 0.000 3.922 58 G HA2 0.076 4.038 3.960 0.003 0.000 0.208 58 G HA3 0.076 4.038 3.960 0.003 0.000 0.208 58 G C 0.211 174.880 174.900 -0.385 0.000 1.491 58 G CA 0.115 45.134 45.100 -0.135 0.000 1.017 58 G HN 0.989 nan 8.290 nan 0.000 0.603 59 G N -0.976 107.623 108.800 -0.335 0.000 2.488 59 G HA2 0.739 4.700 3.960 0.003 0.000 0.301 59 G HA3 0.739 4.700 3.960 0.003 0.000 0.301 59 G C -0.247 174.609 174.900 -0.073 0.000 1.339 59 G CA 0.894 45.724 45.100 -0.451 0.000 0.803 59 G HN 1.868 nan 8.290 nan 0.000 0.482 60 S N -1.172 114.471 115.700 -0.095 0.000 2.707 60 S HA 0.612 5.084 4.470 0.003 0.000 0.276 60 S C 1.693 176.308 174.600 0.024 0.000 1.179 60 S CA 0.668 58.757 58.200 -0.185 0.000 0.992 60 S CB 1.234 64.172 63.200 -0.437 0.000 1.030 60 S HN 1.735 nan 8.310 nan 0.000 0.554 61 G N 0.610 109.337 108.800 -0.123 0.000 2.421 61 G HA2 -0.103 3.859 3.960 0.003 0.000 0.216 61 G HA3 -0.103 3.859 3.960 0.003 0.000 0.216 61 G C 1.308 176.280 174.900 0.119 0.000 1.171 61 G CA 0.924 46.066 45.100 0.070 0.000 0.775 61 G HN 0.770 nan 8.290 nan 0.000 0.543 62 I N 1.399 121.976 120.570 0.011 0.000 2.236 62 I HA -0.331 3.841 4.170 0.003 0.000 0.249 62 I C 2.965 179.138 176.117 0.094 0.000 1.102 62 I CA 1.874 63.208 61.300 0.058 0.000 1.365 62 I CB -0.417 37.581 38.000 -0.004 0.000 1.051 62 I HN 0.437 nan 8.210 nan 0.000 0.420 63 Q N -0.045 119.837 119.800 0.136 0.000 2.376 63 Q HA -0.050 4.291 4.340 0.003 0.000 0.206 63 Q C 2.186 178.387 176.000 0.336 0.000 0.921 63 Q CA 0.653 56.581 55.803 0.209 0.000 0.911 63 Q CB -0.546 28.291 28.738 0.166 0.000 1.032 63 Q HN 0.497 nan 8.270 nan 0.000 0.510 64 F N 2.083 122.153 119.950 0.199 0.000 2.171 64 F HA -0.067 4.462 4.527 0.002 0.000 0.300 64 F C 1.885 177.711 175.800 0.043 0.000 1.090 64 F CA 1.159 59.112 58.000 -0.078 0.000 1.293 64 F CB 0.139 38.935 39.000 -0.341 0.000 1.013 64 F HN -0.072 nan 8.300 nan 0.000 0.486 65 I N -0.082 120.523 120.570 0.059 0.000 2.286 65 I HA -0.248 3.924 4.170 0.003 0.000 0.245 65 I C 2.247 178.339 176.117 -0.043 0.000 1.104 65 I CA 1.140 62.436 61.300 -0.007 0.000 1.397 65 I CB -0.440 37.606 38.000 0.078 0.000 1.072 65 I HN 0.007 nan 8.210 nan 0.000 0.417 66 K N 0.069 120.481 120.400 0.020 0.000 2.152 66 K HA -0.272 4.050 4.320 0.003 0.000 0.206 66 K C 2.114 178.708 176.600 -0.010 0.000 1.048 66 K CA 1.430 57.727 56.287 0.017 0.000 0.933 66 K CB -0.213 32.318 32.500 0.051 0.000 0.721 66 K HN 0.319 nan 8.250 nan 0.000 0.447 67 H N -0.032 118.962 119.070 -0.128 0.000 2.357 67 H HA 0.006 4.564 4.556 0.003 0.000 0.301 67 H C 1.555 176.743 175.328 -0.235 0.000 1.082 67 H CA 1.544 57.484 56.048 -0.180 0.000 1.342 67 H CB 0.028 29.634 29.762 -0.259 0.000 1.389 67 H HN 0.081 nan 8.280 nan 0.000 0.511 68 L N 0.068 121.092 121.223 -0.332 0.000 2.141 68 L HA -0.128 4.214 4.340 0.003 0.000 0.209 68 L C 2.023 178.764 176.870 -0.215 0.000 1.094 68 L CA 1.016 55.675 54.840 -0.303 0.000 0.763 68 L CB -0.204 41.718 42.059 -0.228 0.000 0.908 68 L HN 0.240 nan 8.230 nan 0.000 0.437 69 K N -0.006 120.296 120.400 -0.162 0.000 2.365 69 K HA 0.015 4.337 4.320 0.003 0.000 0.197 69 K C 1.956 178.483 176.600 -0.123 0.000 1.042 69 K CA 0.492 56.711 56.287 -0.113 0.000 0.987 69 K CB -0.020 32.440 32.500 -0.066 0.000 0.779 69 K HN 0.322 nan 8.250 nan 0.000 0.484 70 R N 0.887 121.287 120.500 -0.167 0.000 2.235 70 R HA 0.003 4.345 4.340 0.003 0.000 0.213 70 R C 0.033 176.243 176.300 -0.150 0.000 1.059 70 R CA 0.706 56.719 56.100 -0.146 0.000 0.997 70 R CB 0.274 30.481 30.300 -0.155 0.000 0.884 70 R HN 0.090 nan 8.270 nan 0.000 0.462 71 E N -0.637 119.452 120.200 -0.185 0.000 2.199 71 E HA 0.182 4.534 4.350 0.003 0.000 0.269 71 E C 0.090 176.604 176.600 -0.143 0.000 0.899 71 E CA -0.321 55.988 56.400 -0.151 0.000 0.772 71 E CB 2.022 31.626 29.700 -0.160 0.000 1.155 71 E HN -0.169 nan 8.360 nan 0.000 0.408 72 S N 1.806 117.431 115.700 -0.126 0.000 2.423 72 S HA -0.092 4.380 4.470 0.003 0.000 0.231 72 S C 1.597 176.077 174.600 -0.200 0.000 1.014 72 S CA 0.787 58.906 58.200 -0.135 0.000 0.965 72 S CB 0.029 63.165 63.200 -0.107 0.000 0.785 72 S HN 0.433 nan 8.310 nan 0.000 0.495 73 M N 1.560 121.003 119.600 -0.261 0.000 2.460 73 M HA -0.011 4.471 4.480 0.003 0.000 0.263 73 M C 1.894 177.892 176.300 -0.503 0.000 1.071 73 M CA 1.210 56.209 55.300 -0.501 0.000 1.096 73 M CB -1.462 30.714 32.600 -0.707 0.000 1.408 73 M HN 0.523 nan 8.290 nan 0.000 0.463 74 T N -3.429 110.971 114.554 -0.257 0.000 2.959 74 T HA 0.117 4.469 4.350 0.003 0.000 0.254 74 T C 1.526 176.160 174.700 -0.109 0.000 1.003 74 T CA -0.240 61.778 62.100 -0.136 0.000 0.950 74 T CB -0.148 68.694 68.868 -0.043 0.000 1.090 74 T HN 0.445 nan 8.240 nan 0.000 0.503 75 R N 1.691 122.116 120.500 -0.125 0.000 2.200 75 R HA -0.022 4.320 4.340 0.003 0.000 0.234 75 R C 0.780 177.039 176.300 -0.068 0.000 1.127 75 R CA 1.707 57.751 56.100 -0.094 0.000 0.989 75 R CB -0.556 29.689 30.300 -0.092 0.000 0.869 75 R HN 0.194 nan 8.270 nan 0.000 0.459 76 D N 0.481 120.836 120.400 -0.076 0.000 2.369 76 D HA 0.210 4.851 4.640 0.003 0.000 0.211 76 D C 0.241 176.523 176.300 -0.030 0.000 1.077 76 D CA 0.019 53.987 54.000 -0.053 0.000 0.842 76 D CB 0.267 41.027 40.800 -0.066 0.000 0.947 76 D HN 0.222 nan 8.370 nan 0.000 0.509 77 I N 3.232 123.790 120.570 -0.020 0.000 2.533 77 I HA 0.086 4.258 4.170 0.003 0.000 0.284 77 I C -1.985 174.149 176.117 0.029 0.000 1.109 77 I CA -1.654 59.656 61.300 0.018 0.000 1.412 77 I CB 0.559 38.593 38.000 0.057 0.000 1.396 77 I HN -0.296 nan 8.210 nan 0.000 0.543 78 P HA 0.090 nan 4.420 nan 0.000 0.268 78 P C -0.747 176.580 177.300 0.045 0.000 1.204 78 P CA 0.002 63.120 63.100 0.031 0.000 0.768 78 P CB 0.787 32.500 31.700 0.022 0.000 0.842 79 V N 4.371 124.315 119.914 0.050 0.000 2.525 79 V HA 0.255 4.376 4.120 0.003 0.000 0.299 79 V C -0.085 176.046 176.094 0.062 0.000 1.034 79 V CA -0.659 61.684 62.300 0.071 0.000 0.863 79 V CB 2.348 34.230 31.823 0.099 0.000 0.999 79 V HN 0.223 nan 8.190 nan 0.000 0.423 80 V N 5.908 125.849 119.914 0.045 0.000 2.384 80 V HA 0.470 4.592 4.120 0.003 0.000 0.287 80 V C 0.051 176.186 176.094 0.069 0.000 1.020 80 V CA -0.529 61.792 62.300 0.035 0.000 0.850 80 V CB 1.688 33.489 31.823 -0.036 0.000 0.987 80 V HN 0.901 nan 8.190 nan 0.000 0.436 81 M N 5.690 125.365 119.600 0.126 0.000 2.211 81 M HA 0.454 4.936 4.480 0.003 0.000 0.356 81 M C -0.741 175.658 176.300 0.165 0.000 1.216 81 M CA 0.215 55.618 55.300 0.172 0.000 1.134 81 M CB 0.671 33.407 32.600 0.226 0.000 1.564 81 M HN 0.487 nan 8.290 nan 0.000 0.463 82 L N 5.182 126.510 121.223 0.175 0.000 2.261 82 L HA 0.479 4.821 4.340 0.003 0.000 0.289 82 L C -0.056 176.953 176.870 0.232 0.000 1.059 82 L CA -0.617 54.347 54.840 0.207 0.000 0.816 82 L CB 0.310 42.500 42.059 0.217 0.000 1.191 82 L HN 0.762 nan 8.230 nan 0.000 0.431 83 T N 0.109 114.786 114.554 0.205 0.000 2.908 83 T HA 0.824 5.176 4.350 0.003 0.000 0.290 83 T C 0.021 174.772 174.700 0.084 0.000 1.034 83 T CA -0.736 61.420 62.100 0.095 0.000 1.010 83 T CB 2.254 71.107 68.868 -0.025 0.000 1.068 83 T HN 0.530 nan 8.240 nan 0.000 0.481 84 A N 2.002 124.828 122.820 0.008 0.000 2.257 84 A HA 0.759 5.081 4.320 0.003 0.000 0.290 84 A C 0.612 178.177 177.584 -0.032 0.000 1.201 84 A CA -1.126 50.914 52.037 0.005 0.000 0.863 84 A CB 0.291 19.290 19.000 -0.001 0.000 1.256 84 A HN 1.103 nan 8.150 nan 0.000 0.506 85 R N -1.127 119.359 120.500 -0.023 0.000 2.500 85 R HA 0.601 4.943 4.340 0.003 0.000 0.275 85 R C 0.720 176.981 176.300 -0.064 0.000 1.051 85 R CA 0.049 56.130 56.100 -0.030 0.000 1.088 85 R CB 0.146 30.443 30.300 -0.006 0.000 1.063 85 R HN 1.996 nan 8.270 nan 0.000 0.511 86 G N 1.076 109.832 108.800 -0.072 0.000 2.527 86 G HA2 -0.424 3.538 3.960 0.003 0.000 0.262 86 G HA3 -0.424 3.538 3.960 0.003 0.000 0.262 86 G C 0.807 175.622 174.900 -0.141 0.000 1.153 86 G CA 0.392 45.441 45.100 -0.084 0.000 0.954 86 G HN 0.867 nan 8.290 nan 0.000 0.552 87 E N 0.561 120.683 120.200 -0.130 0.000 2.181 87 E HA -0.329 4.023 4.350 0.003 0.000 0.225 87 E C 2.246 178.637 176.600 -0.348 0.000 1.073 87 E CA 2.619 58.919 56.400 -0.168 0.000 0.916 87 E CB -0.373 29.269 29.700 -0.096 0.000 0.793 87 E HN 0.722 nan 8.360 nan 0.000 0.472 88 E N 0.152 120.074 120.200 -0.462 0.000 2.031 88 E HA -0.196 4.156 4.350 0.003 0.000 0.193 88 E C 2.271 178.456 176.600 -0.691 0.000 0.994 88 E CA 0.940 56.799 56.400 -0.902 0.000 0.800 88 E CB -0.318 28.924 29.700 -0.764 0.000 0.752 88 E HN 0.398 nan 8.360 nan 0.000 0.447 89 E N 0.743 120.705 120.200 -0.397 0.000 2.035 89 E HA -0.236 4.116 4.350 0.003 0.000 0.204 89 E C 1.862 178.213 176.600 -0.416 0.000 1.025 89 E CA 1.840 58.040 56.400 -0.334 0.000 0.835 89 E CB 0.015 29.616 29.700 -0.165 0.000 0.764 89 E HN 0.191 nan 8.360 nan 0.000 0.457 90 D N -0.427 119.792 120.400 -0.301 0.000 2.144 90 D HA -0.116 4.526 4.640 0.003 0.000 0.200 90 D C 1.908 178.066 176.300 -0.236 0.000 0.978 90 D CA 0.596 54.453 54.000 -0.239 0.000 0.833 90 D CB -0.293 40.417 40.800 -0.150 0.000 0.961 90 D HN 0.036 nan 8.370 nan 0.000 0.470 91 R N 0.651 120.981 120.500 -0.284 0.000 2.237 91 R HA -0.024 4.318 4.340 0.003 0.000 0.219 91 R C 1.857 178.037 176.300 -0.201 0.000 1.080 91 R CA 0.244 56.205 56.100 -0.232 0.000 0.995 91 R CB -0.018 30.106 30.300 -0.292 0.000 0.875 91 R HN 0.094 nan 8.270 nan 0.000 0.462 92 V N 0.925 120.648 119.914 -0.318 0.000 2.374 92 V HA -0.099 4.023 4.120 0.003 0.000 0.241 92 V C 1.137 177.156 176.094 -0.126 0.000 1.034 92 V CA 0.888 63.095 62.300 -0.155 0.000 1.037 92 V CB -0.046 31.659 31.823 -0.196 0.000 0.682 92 V HN 0.374 nan 8.190 nan 0.000 0.463 93 R N -0.093 120.241 120.500 -0.276 0.000 2.995 93 R HA 0.454 4.796 4.340 0.003 0.000 0.287 93 R C 0.983 177.231 176.300 -0.086 0.000 1.168 93 R CA 0.399 56.374 56.100 -0.209 0.000 1.183 93 R CB -0.546 29.553 30.300 -0.334 0.000 1.157 93 R HN 0.459 nan 8.270 nan 0.000 0.577 94 G N -0.532 108.241 108.800 -0.044 0.000 2.498 94 G HA2 -0.298 3.664 3.960 0.003 0.000 0.251 94 G HA3 -0.298 3.664 3.960 0.003 0.000 0.251 94 G C 0.168 175.075 174.900 0.011 0.000 1.170 94 G CA 0.216 45.309 45.100 -0.011 0.000 0.944 94 G HN 0.528 nan 8.290 nan 0.000 0.567 95 L N 0.298 121.532 121.223 0.018 0.000 2.370 95 L HA 0.389 4.730 4.340 0.003 0.000 0.191 95 L C 1.984 178.880 176.870 0.044 0.000 1.203 95 L CA 1.479 56.337 54.840 0.030 0.000 0.825 95 L CB -1.491 40.584 42.059 0.027 0.000 1.048 95 L HN 0.943 nan 8.230 nan 0.000 0.487 96 E N 1.481 121.709 120.200 0.048 0.000 1.396 96 E HA -0.310 4.041 4.350 0.003 0.000 0.169 96 E C -0.289 176.376 176.600 0.108 0.000 0.987 96 E CA 1.002 57.445 56.400 0.072 0.000 0.486 96 E CB -1.361 28.384 29.700 0.074 0.000 1.040 96 E HN 0.769 nan 8.360 nan 0.000 0.254 97 T N -1.414 113.199 114.554 0.097 0.000 3.853 97 T HA 0.266 4.618 4.350 0.003 0.000 0.249 97 T C 1.021 175.777 174.700 0.093 0.000 0.767 97 T CA 0.515 62.688 62.100 0.122 0.000 1.130 97 T CB -0.330 68.619 68.868 0.134 0.000 0.902 97 T HN 0.764 nan 8.240 nan 0.000 0.381 98 G N 2.057 110.903 108.800 0.076 0.000 2.157 98 G HA2 0.052 4.014 3.960 0.003 0.000 0.248 98 G HA3 0.052 4.014 3.960 0.003 0.000 0.248 98 G C 0.211 175.152 174.900 0.067 0.000 0.979 98 G CA 0.378 45.514 45.100 0.059 0.000 0.650 98 G HN 1.286 nan 8.290 nan 0.000 0.529 99 A N -0.123 122.751 122.820 0.091 0.000 2.407 99 A HA 0.570 4.892 4.320 0.003 0.000 0.248 99 A C 0.986 178.621 177.584 0.086 0.000 1.082 99 A CA 0.918 53.014 52.037 0.099 0.000 0.785 99 A CB 0.284 19.364 19.000 0.133 0.000 1.020 99 A HN 0.290 nan 8.150 nan 0.000 0.489 100 D N -0.274 120.169 120.400 0.070 0.000 2.277 100 D HA 0.145 4.787 4.640 0.003 0.000 0.208 100 D C 0.083 176.419 176.300 0.060 0.000 0.962 100 D CA 1.534 55.567 54.000 0.054 0.000 0.865 100 D CB 0.262 41.083 40.800 0.034 0.000 0.939 100 D HN 0.631 nan 8.370 nan 0.000 0.510 101 D N -2.295 118.153 120.400 0.079 0.000 2.792 101 D HA 0.198 4.840 4.640 0.003 0.000 0.335 101 D C -1.789 174.612 176.300 0.168 0.000 1.353 101 D CA -0.875 53.178 54.000 0.088 0.000 0.839 101 D CB 0.829 41.618 40.800 -0.019 0.000 1.396 101 D HN -0.013 nan 8.370 nan 0.000 0.479 102 Y N -0.519 119.777 120.300 -0.008 0.000 2.534 102 Y HA 0.778 5.327 4.550 -0.001 0.000 0.345 102 Y C -1.552 174.330 175.900 -0.030 0.000 1.031 102 Y CA -1.113 56.985 58.100 -0.004 0.000 1.022 102 Y CB 1.384 39.849 38.460 0.008 0.000 1.292 102 Y HN 0.383 nan 8.280 nan 0.000 0.459 103 I N 2.401 122.975 120.570 0.007 0.000 2.619 103 I HA 0.464 4.636 4.170 0.003 0.000 0.292 103 I C -1.218 174.997 176.117 0.164 0.000 1.100 103 I CA -0.542 60.703 61.300 -0.091 0.000 1.043 103 I CB 2.388 40.192 38.000 -0.327 0.000 1.239 103 I HN 0.910 nan 8.210 nan 0.000 0.420 104 T N 6.846 121.543 114.554 0.239 0.000 2.767 104 T HA 0.329 4.681 4.350 0.003 0.000 0.284 104 T C -0.323 174.604 174.700 0.379 0.000 0.973 104 T CA -0.530 61.740 62.100 0.283 0.000 0.996 104 T CB 0.839 69.830 68.868 0.205 0.000 0.927 104 T HN 0.436 nan 8.240 nan 0.000 0.456 105 K N 4.358 124.908 120.400 0.251 0.000 2.270 105 K HA 0.285 4.606 4.320 0.003 0.000 0.276 105 K C -2.042 174.527 176.600 -0.052 0.000 1.023 105 K CA -1.401 54.863 56.287 -0.038 0.000 0.955 105 K CB 0.404 32.870 32.500 -0.058 0.000 0.975 105 K HN 0.381 nan 8.250 nan 0.000 0.471 106 P HA 0.176 nan 4.420 nan 0.000 0.278 106 P C -1.092 176.062 177.300 -0.244 0.000 1.238 106 P CA -0.280 62.618 63.100 -0.337 0.000 0.794 106 P CB 0.434 32.008 31.700 -0.210 0.000 0.955 107 F N -1.385 118.571 119.950 0.010 0.000 2.613 107 F HA 0.636 5.163 4.527 0.001 0.000 0.314 107 F C 0.207 176.013 175.800 0.009 0.000 1.075 107 F CA -1.314 56.688 58.000 0.004 0.000 0.945 107 F CB 0.964 39.962 39.000 -0.003 0.000 1.310 107 F HN 0.299 nan 8.300 nan 0.000 0.467 108 S N 0.015 115.885 115.700 0.285 0.000 2.617 108 S HA 0.437 4.908 4.470 0.003 0.000 0.269 108 S C -2.166 172.574 174.600 0.233 0.000 1.292 108 S CA -1.006 57.309 58.200 0.191 0.000 1.010 108 S CB 1.429 64.695 63.200 0.110 0.000 0.944 108 S HN 0.535 nan 8.310 nan 0.000 0.536 109 P HA -0.199 nan 4.420 nan 0.000 0.215 109 P C 1.471 178.827 177.300 0.093 0.000 1.157 109 P CA 1.721 64.909 63.100 0.146 0.000 0.874 109 P CB -0.065 31.712 31.700 0.128 0.000 0.790 110 K N 0.505 120.951 120.400 0.076 0.000 2.057 110 K HA -0.229 4.093 4.320 0.003 0.000 0.207 110 K C 2.124 178.741 176.600 0.027 0.000 1.049 110 K CA 1.953 58.269 56.287 0.049 0.000 0.931 110 K CB -0.909 31.616 32.500 0.041 0.000 0.714 110 K HN 0.106 nan 8.250 nan 0.000 0.440 111 E N 1.311 121.531 120.200 0.033 0.000 2.110 111 E HA -0.198 4.153 4.350 0.003 0.000 0.193 111 E C 2.108 178.655 176.600 -0.088 0.000 0.988 111 E CA 0.824 57.218 56.400 -0.009 0.000 0.804 111 E CB -0.144 29.571 29.700 0.025 0.000 0.745 111 E HN 0.339 nan 8.360 nan 0.000 0.458 112 L N 0.106 121.265 121.223 -0.106 0.000 2.056 112 L HA -0.094 4.248 4.340 0.003 0.000 0.207 112 L C 2.187 178.953 176.870 -0.172 0.000 1.078 112 L CA 1.432 56.118 54.840 -0.256 0.000 0.749 112 L CB -0.384 41.531 42.059 -0.240 0.000 0.901 112 L HN 0.148 nan 8.230 nan 0.000 0.433 113 V N 0.063 119.934 119.914 -0.072 0.000 2.323 113 V HA -0.209 3.913 4.120 0.003 0.000 0.244 113 V C 2.823 178.916 176.094 -0.000 0.000 1.041 113 V CA 1.473 63.765 62.300 -0.013 0.000 1.025 113 V CB -1.399 30.472 31.823 0.081 0.000 0.656 113 V HN 0.585 nan 8.190 nan 0.000 0.451 114 A N 0.264 123.080 122.820 -0.008 0.000 1.892 114 A HA -0.337 3.984 4.320 0.003 0.000 0.218 114 A C 2.364 179.925 177.584 -0.038 0.000 1.188 114 A CA 2.620 54.650 52.037 -0.012 0.000 0.631 114 A CB -0.617 18.372 19.000 -0.019 0.000 0.822 114 A HN 0.496 nan 8.150 nan 0.000 0.447 115 R N -0.472 119.979 120.500 -0.082 0.000 2.066 115 R HA -0.023 4.319 4.340 0.003 0.000 0.232 115 R C 2.002 178.244 176.300 -0.096 0.000 1.131 115 R CA 1.701 57.736 56.100 -0.108 0.000 0.955 115 R CB -0.430 29.768 30.300 -0.171 0.000 0.851 115 R HN 0.566 nan 8.270 nan 0.000 0.432 116 I N 0.597 121.097 120.570 -0.118 0.000 2.226 116 I HA -0.293 3.879 4.170 0.003 0.000 0.245 116 I C 2.096 178.199 176.117 -0.024 0.000 1.100 116 I CA 1.506 62.737 61.300 -0.115 0.000 1.374 116 I CB -0.159 37.691 38.000 -0.250 0.000 1.057 116 I HN 0.187 nan 8.210 nan 0.000 0.413 117 K N 0.714 121.132 120.400 0.030 0.000 2.062 117 K HA -0.068 4.254 4.320 0.003 0.000 0.205 117 K C 2.287 178.908 176.600 0.036 0.000 1.051 117 K CA 1.283 57.619 56.287 0.081 0.000 0.941 117 K CB -0.241 32.324 32.500 0.108 0.000 0.719 117 K HN 0.279 nan 8.250 nan 0.000 0.440 118 A N 1.057 123.882 122.820 0.008 0.000 1.883 118 A HA -0.155 4.167 4.320 0.003 0.000 0.217 118 A C 2.370 179.953 177.584 -0.002 0.000 1.186 118 A CA 1.573 53.609 52.037 -0.002 0.000 0.624 118 A CB -0.837 18.152 19.000 -0.019 0.000 0.822 118 A HN 0.075 nan 8.150 nan 0.000 0.444 119 V N -0.565 119.343 119.914 -0.011 0.000 2.332 119 V HA -0.314 3.808 4.120 0.003 0.000 0.248 119 V C 2.618 178.717 176.094 0.008 0.000 1.055 119 V CA 2.420 64.716 62.300 -0.007 0.000 1.038 119 V CB -0.524 31.288 31.823 -0.018 0.000 0.651 119 V HN 0.621 nan 8.190 nan 0.000 0.450 120 M N -0.509 119.103 119.600 0.020 0.000 2.193 120 M HA -0.110 4.372 4.480 0.003 0.000 0.265 120 M C 2.431 178.749 176.300 0.030 0.000 1.071 120 M CA 1.691 57.012 55.300 0.035 0.000 1.140 120 M CB -0.283 32.357 32.600 0.066 0.000 1.369 120 M HN 0.372 nan 8.290 nan 0.000 0.423 121 R N 1.160 121.677 120.500 0.029 0.000 2.096 121 R HA -0.233 4.109 4.340 0.003 0.000 0.240 121 R C 1.962 178.269 176.300 0.013 0.000 1.139 121 R CA 2.323 58.435 56.100 0.020 0.000 0.952 121 R CB -0.859 29.452 30.300 0.017 0.000 0.854 121 R HN 0.429 nan 8.270 nan 0.000 0.436 122 R N 0.760 121.266 120.500 0.010 0.000 2.193 122 R HA 0.068 4.410 4.340 0.003 0.000 0.213 122 R C 2.018 178.321 176.300 0.005 0.000 1.055 122 R CA 1.152 57.255 56.100 0.006 0.000 0.995 122 R CB -0.260 30.042 30.300 0.004 0.000 0.893 122 R HN 0.285 nan 8.270 nan 0.000 0.459 123 I N 1.083 121.657 120.570 0.007 0.000 2.353 123 I HA -0.043 4.129 4.170 0.003 0.000 0.248 123 I C 0.752 176.870 176.117 0.002 0.000 1.119 123 I CA 0.464 61.767 61.300 0.004 0.000 1.417 123 I CB -1.030 36.973 38.000 0.006 0.000 1.078 123 I HN 0.088 nan 8.210 nan 0.000 0.421 124 S N 0.000 115.704 115.700 0.006 0.000 2.498 124 S HA 0.000 4.472 4.470 0.003 0.000 0.327 124 S CA 0.000 58.203 58.200 0.005 0.000 1.107 124 S CB 0.000 63.207 63.200 0.011 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517