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 1f9a_1_D DATA FIRST_RESID 1 DATA SEQUENCE LRGFIIGRFQ PFHKGHLEVI KKIAEEVDEI IIGIGSAQKS HTLENPFTAG DATA SEQUENCE ERILMITQSL KDYDLTYYPI PIKDIEFNSI WVSYVESLTP PFDIVYSGNP DATA SEQUENCE LVRVLFEERG YEVKRPEMFN RKEYSGTEIR RRMLNGEKWE HLVPKAVVDV DATA SEQUENCE IKEIKGVERL RKLA 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.961 176.870 0.152 0.000 1.165 1 L CA 0.000 54.909 54.840 0.115 0.000 0.813 1 L CB 0.000 42.125 42.059 0.110 0.000 0.961 2 R N 1.591 122.206 120.500 0.192 0.000 2.532 2 R HA 0.827 5.168 4.340 0.001 0.000 0.297 2 R C -0.244 176.235 176.300 0.298 0.000 0.984 2 R CA -0.870 55.376 56.100 0.244 0.000 0.884 2 R CB 2.424 32.878 30.300 0.256 0.000 1.182 2 R HN 0.752 nan 8.270 nan 0.000 0.442 3 G N 1.711 110.673 108.800 0.270 0.000 2.410 3 G HA2 0.561 4.522 3.960 0.001 0.000 0.330 3 G HA3 0.561 4.522 3.960 0.001 0.000 0.330 3 G C -1.530 173.463 174.900 0.155 0.000 1.142 3 G CA -0.309 44.974 45.100 0.306 0.000 0.902 3 G HN 0.419 nan 8.290 nan 0.000 0.491 4 F N 1.933 121.778 119.950 -0.175 0.000 2.507 4 F HA 0.750 5.278 4.527 0.001 0.000 0.325 4 F C -0.603 175.116 175.800 -0.135 0.000 1.116 4 F CA -1.332 56.390 58.000 -0.462 0.000 0.930 4 F CB 1.587 39.728 39.000 -1.432 0.000 1.146 4 F HN 0.405 nan 8.300 nan 0.000 0.447 5 I N 7.116 127.266 120.570 -0.699 0.000 2.892 5 I HA 0.645 4.816 4.170 0.001 0.000 0.306 5 I C -1.828 173.853 176.117 -0.727 0.000 1.078 5 I CA -1.198 59.838 61.300 -0.440 0.000 1.032 5 I CB 2.182 40.134 38.000 -0.079 0.000 1.229 5 I HN 0.732 nan 8.210 nan 0.000 0.435 6 I N 4.687 125.093 120.570 -0.274 0.000 2.619 6 I HA 0.802 4.973 4.170 0.001 0.000 0.292 6 I C -0.745 175.313 176.117 -0.099 0.000 1.100 6 I CA -0.035 61.208 61.300 -0.095 0.000 1.043 6 I CB 1.785 39.910 38.000 0.208 0.000 1.239 6 I HN 0.696 nan 8.210 nan 0.000 0.420 7 G N 5.725 114.349 108.800 -0.292 0.000 2.749 7 G HA2 0.394 4.355 3.960 0.001 0.000 0.300 7 G HA3 0.394 4.355 3.960 0.001 0.000 0.300 7 G C -0.319 174.204 174.900 -0.629 0.000 1.352 7 G CA -0.616 44.047 45.100 -0.727 0.000 0.789 7 G HN 0.562 nan 8.290 nan 0.000 0.509 8 R N -1.204 118.935 120.500 -0.601 0.000 2.175 8 R HA 0.220 4.561 4.340 0.001 0.000 0.202 8 R C 0.000 176.203 176.300 -0.161 0.000 1.018 8 R CA 0.019 55.973 56.100 -0.244 0.000 1.029 8 R CB -0.039 30.198 30.300 -0.106 0.000 0.959 8 R HN 0.468 nan 8.270 nan 0.000 0.480 9 F N 1.602 121.525 119.950 -0.046 0.000 2.773 9 F HA -0.248 4.280 4.527 0.001 0.000 0.251 9 F C -0.182 175.675 175.800 0.095 0.000 1.020 9 F CA 0.279 58.243 58.000 -0.060 0.000 0.924 9 F CB -1.464 37.480 39.000 -0.093 0.000 0.919 9 F HN 0.127 nan 8.300 nan 0.000 0.846 10 Q N 1.600 121.536 119.800 0.227 0.000 2.788 10 Q HA 0.340 4.681 4.340 0.001 0.000 0.261 10 Q C -2.287 173.878 176.000 0.276 0.000 1.029 10 Q CA -1.447 54.533 55.803 0.296 0.000 0.848 10 Q CB 1.719 30.525 28.738 0.114 0.000 1.185 10 Q HN 0.166 nan 8.270 nan 0.000 0.482 11 P HA 0.259 nan 4.420 nan 0.000 0.291 11 P C -0.794 176.697 177.300 0.318 0.000 1.304 11 P CA -0.869 62.419 63.100 0.313 0.000 0.929 11 P CB 1.189 32.990 31.700 0.169 0.000 1.317 12 F N 2.652 122.669 119.950 0.112 0.000 2.580 12 F HA -0.006 4.522 4.527 0.001 0.000 0.398 12 F C 0.874 176.741 175.800 0.111 0.000 1.023 12 F CA 1.409 59.445 58.000 0.060 0.000 1.188 12 F CB -0.129 38.780 39.000 -0.152 0.000 1.005 12 F HN 0.405 nan 8.300 nan 0.000 0.546 13 H N 2.953 122.050 119.070 0.044 0.000 3.436 13 H HA 0.533 5.090 4.556 0.001 0.000 0.312 13 H C 0.242 175.301 175.328 -0.449 0.000 1.675 13 H CA -0.925 55.030 56.048 -0.154 0.000 1.361 13 H CB 0.400 30.070 29.762 -0.153 0.000 1.731 13 H HN 0.395 nan 8.280 nan 0.000 0.732 14 K N -0.630 119.525 120.400 -0.409 0.000 2.361 14 K HA 0.129 4.450 4.320 0.001 0.000 0.196 14 K C 1.999 178.266 176.600 -0.555 0.000 1.039 14 K CA 0.618 56.528 56.287 -0.629 0.000 1.001 14 K CB 0.062 31.994 32.500 -0.947 0.000 0.795 14 K HN 0.694 nan 8.250 nan 0.000 0.495 15 G N 0.823 109.389 108.800 -0.390 0.000 2.446 15 G HA2 -0.273 3.688 3.960 0.001 0.000 0.217 15 G HA3 -0.273 3.688 3.960 0.001 0.000 0.217 15 G C 0.988 175.866 174.900 -0.036 0.000 1.168 15 G CA 1.041 46.166 45.100 0.042 0.000 0.771 15 G HN 0.354 nan 8.290 nan 0.000 0.551 16 H N -0.335 118.638 119.070 -0.161 0.000 2.293 16 H HA 0.049 4.606 4.556 0.001 0.000 0.300 16 H C 2.498 177.520 175.328 -0.510 0.000 1.082 16 H CA 1.141 56.877 56.048 -0.520 0.000 1.308 16 H CB -0.184 28.890 29.762 -1.146 0.000 1.375 16 H HN 0.168 nan 8.280 nan 0.000 0.495 17 L N 0.783 121.707 121.223 -0.497 0.000 2.013 17 L HA -0.221 4.120 4.340 0.001 0.000 0.212 17 L C 2.065 178.764 176.870 -0.286 0.000 1.073 17 L CA 1.562 56.211 54.840 -0.319 0.000 0.753 17 L CB -0.127 41.788 42.059 -0.239 0.000 0.890 17 L HN 0.399 nan 8.230 nan 0.000 0.432 18 E N -0.714 119.305 120.200 -0.302 0.000 2.047 18 E HA -0.191 4.160 4.350 0.001 0.000 0.191 18 E C 2.099 178.568 176.600 -0.218 0.000 0.987 18 E CA 1.164 57.289 56.400 -0.457 0.000 0.799 18 E CB -0.571 28.570 29.700 -0.933 0.000 0.752 18 E HN 0.365 nan 8.360 nan 0.000 0.449 19 V N 1.069 121.038 119.914 0.091 0.000 2.594 19 V HA -0.207 3.914 4.120 0.001 0.000 0.253 19 V C 2.063 178.157 176.094 -0.000 0.000 1.069 19 V CA 1.157 63.586 62.300 0.215 0.000 1.082 19 V CB -0.243 31.707 31.823 0.212 0.000 0.680 19 V HN 0.157 nan 8.190 nan 0.000 0.469 20 I N -0.747 119.775 120.570 -0.080 0.000 2.584 20 I HA -0.124 4.047 4.170 0.001 0.000 0.255 20 I C 2.445 178.462 176.117 -0.168 0.000 1.145 20 I CA 1.194 62.414 61.300 -0.133 0.000 1.462 20 I CB -0.225 37.696 38.000 -0.132 0.000 1.102 20 I HN 0.197 nan 8.210 nan 0.000 0.433 21 K N 0.424 120.706 120.400 -0.198 0.000 2.103 21 K HA -0.176 4.145 4.320 0.001 0.000 0.204 21 K C 2.075 178.609 176.600 -0.111 0.000 1.052 21 K CA 0.938 57.109 56.287 -0.193 0.000 0.945 21 K CB -0.019 32.335 32.500 -0.243 0.000 0.722 21 K HN -0.029 nan 8.250 nan 0.000 0.443 22 K N 1.688 122.044 120.400 -0.073 0.000 1.991 22 K HA -0.079 4.241 4.320 0.001 0.000 0.212 22 K C 1.777 178.328 176.600 -0.082 0.000 1.049 22 K CA 1.328 57.608 56.287 -0.011 0.000 0.932 22 K CB -0.309 32.262 32.500 0.118 0.000 0.717 22 K HN 0.019 nan 8.250 nan 0.000 0.441 23 I N 0.446 120.899 120.570 -0.195 0.000 2.335 23 I HA -0.288 3.883 4.170 0.001 0.000 0.251 23 I C 1.988 177.994 176.117 -0.185 0.000 1.129 23 I CA 1.260 62.335 61.300 -0.376 0.000 1.402 23 I CB -0.251 37.419 38.000 -0.550 0.000 1.069 23 I HN 0.254 nan 8.210 nan 0.000 0.424 24 A N -0.083 122.667 122.820 -0.117 0.000 2.121 24 A HA -0.149 4.172 4.320 0.001 0.000 0.218 24 A C 2.032 179.607 177.584 -0.015 0.000 1.154 24 A CA 1.084 53.091 52.037 -0.050 0.000 0.679 24 A CB -0.466 18.499 19.000 -0.059 0.000 0.795 24 A HN 0.461 nan 8.150 nan 0.000 0.458 25 E N -0.492 119.696 120.200 -0.020 0.000 2.482 25 E HA -0.073 4.278 4.350 0.001 0.000 0.196 25 E C 1.055 177.674 176.600 0.032 0.000 1.047 25 E CA 0.625 57.031 56.400 0.011 0.000 0.869 25 E CB 0.064 29.772 29.700 0.015 0.000 0.836 25 E HN 0.738 nan 8.360 nan 0.000 0.520 26 E N -0.205 120.016 120.200 0.035 0.000 2.465 26 E HA 0.132 4.482 4.350 0.001 0.000 0.209 26 E C -0.286 176.376 176.600 0.103 0.000 0.951 26 E CA -0.044 56.407 56.400 0.084 0.000 0.997 26 E CB 1.605 31.392 29.700 0.145 0.000 1.025 26 E HN -0.124 nan 8.360 nan 0.000 0.500 27 V N 0.889 120.852 119.914 0.083 0.000 3.087 27 V HA 0.046 4.167 4.120 0.001 0.000 0.306 27 V C -0.419 175.728 176.094 0.087 0.000 1.187 27 V CA -0.610 61.757 62.300 0.111 0.000 0.999 27 V CB 2.285 34.200 31.823 0.154 0.000 1.049 27 V HN 0.009 nan 8.190 nan 0.000 0.431 28 D N 1.812 122.270 120.400 0.096 0.000 2.149 28 D HA 0.044 4.685 4.640 0.001 0.000 0.201 28 D C 0.257 176.618 176.300 0.101 0.000 0.972 28 D CA 1.090 55.142 54.000 0.088 0.000 0.835 28 D CB 0.689 41.542 40.800 0.088 0.000 0.966 28 D HN 0.693 nan 8.370 nan 0.000 0.476 29 E N -0.213 120.072 120.200 0.140 0.000 2.408 29 E HA 0.583 4.934 4.350 0.001 0.000 0.275 29 E C -0.629 176.094 176.600 0.205 0.000 0.935 29 E CA -0.604 55.904 56.400 0.180 0.000 0.775 29 E CB 2.970 32.843 29.700 0.289 0.000 1.277 29 E HN -0.123 nan 8.360 nan 0.000 0.455 30 I N 2.297 122.999 120.570 0.221 0.000 2.468 30 I HA 0.288 4.458 4.170 0.001 0.000 0.285 30 I C -0.903 175.369 176.117 0.259 0.000 1.039 30 I CA -0.874 60.532 61.300 0.178 0.000 1.074 30 I CB 1.247 39.290 38.000 0.072 0.000 1.228 30 I HN 0.354 nan 8.210 nan 0.000 0.436 31 I N 7.069 127.780 120.570 0.235 0.000 2.452 31 I HA 0.149 4.319 4.170 0.001 0.000 0.287 31 I C 0.235 176.353 176.117 0.001 0.000 1.079 31 I CA 0.384 61.819 61.300 0.224 0.000 1.387 31 I CB 0.401 38.554 38.000 0.256 0.000 1.404 31 I HN 0.350 nan 8.210 nan 0.000 0.522 32 I N 6.652 127.239 120.570 0.030 0.000 2.361 32 I HA 0.267 4.438 4.170 0.001 0.000 0.282 32 I C 0.902 176.996 176.117 -0.038 0.000 1.075 32 I CA -0.444 60.802 61.300 -0.089 0.000 1.205 32 I CB 0.558 38.481 38.000 -0.129 0.000 1.406 32 I HN 0.699 nan 8.210 nan 0.000 0.481 33 G N 7.340 116.042 108.800 -0.164 0.000 2.307 33 G HA2 0.299 4.260 3.960 0.001 0.000 0.271 33 G HA3 0.299 4.260 3.960 0.001 0.000 0.271 33 G C -0.081 174.943 174.900 0.206 0.000 1.191 33 G CA -0.231 44.897 45.100 0.045 0.000 1.024 33 G HN 0.593 nan 8.290 nan 0.000 0.441 34 I N 3.471 124.175 120.570 0.223 0.000 2.282 34 I HA 0.264 4.435 4.170 0.001 0.000 0.290 34 I C 1.238 177.489 176.117 0.223 0.000 1.090 34 I CA -0.217 61.255 61.300 0.287 0.000 1.231 34 I CB 0.917 39.052 38.000 0.225 0.000 1.434 34 I HN 0.446 nan 8.210 nan 0.000 0.487 35 G N 2.595 111.513 108.800 0.196 0.000 2.528 35 G HA2 0.380 4.341 3.960 0.001 0.000 0.289 35 G HA3 0.380 4.341 3.960 0.001 0.000 0.289 35 G C 0.295 175.280 174.900 0.142 0.000 1.192 35 G CA -0.460 44.762 45.100 0.203 0.000 0.921 35 G HN 0.552 nan 8.290 nan 0.000 0.512 36 S N -1.655 114.136 115.700 0.151 0.000 3.682 36 S HA -0.222 4.249 4.470 0.001 0.000 0.354 36 S C 1.566 176.235 174.600 0.116 0.000 1.034 36 S CA 0.658 58.924 58.200 0.110 0.000 1.084 36 S CB -1.509 61.728 63.200 0.061 0.000 0.903 36 S HN 1.526 nan 8.310 nan 0.000 0.470 37 A N 0.942 123.850 122.820 0.146 0.000 2.066 37 A HA -0.115 4.206 4.320 0.001 0.000 0.218 37 A C 2.152 179.807 177.584 0.118 0.000 1.157 37 A CA 1.318 53.437 52.037 0.137 0.000 0.670 37 A CB -0.215 18.877 19.000 0.153 0.000 0.804 37 A HN 0.784 nan 8.150 nan 0.000 0.453 38 Q N 0.337 120.204 119.800 0.112 0.000 2.444 38 Q HA 0.073 4.414 4.340 0.001 0.000 0.206 38 Q C -0.230 175.822 176.000 0.085 0.000 0.948 38 Q CA 0.449 56.309 55.803 0.094 0.000 0.946 38 Q CB -0.170 28.619 28.738 0.085 0.000 1.027 38 Q HN 0.472 nan 8.270 nan 0.000 0.513 39 K N 1.978 122.425 120.400 0.080 0.000 2.258 39 K HA 0.334 4.654 4.320 0.001 0.000 0.284 39 K C -0.439 176.202 176.600 0.067 0.000 1.051 39 K CA 0.058 56.383 56.287 0.062 0.000 0.923 39 K CB 1.123 33.648 32.500 0.042 0.000 1.046 39 K HN 0.327 nan 8.250 nan 0.000 0.474 40 S N 1.302 117.056 115.700 0.089 0.000 2.615 40 S HA 0.246 4.717 4.470 0.001 0.000 0.269 40 S C -0.427 174.269 174.600 0.161 0.000 1.161 40 S CA -0.903 57.348 58.200 0.085 0.000 0.817 40 S CB 0.850 64.151 63.200 0.169 0.000 1.131 40 S HN 0.881 nan 8.310 nan 0.000 0.467 41 H N -0.994 118.036 119.070 -0.065 0.000 2.713 41 H HA -0.112 4.445 4.556 0.001 0.000 0.311 41 H C -0.293 174.992 175.328 -0.072 0.000 1.175 41 H CA 1.276 57.282 56.048 -0.070 0.000 1.143 41 H CB -2.131 27.614 29.762 -0.029 0.000 1.434 41 H HN 0.749 nan 8.280 nan 0.000 0.418 42 T N -0.176 114.358 114.554 -0.035 0.000 2.887 42 T HA 0.418 4.769 4.350 0.001 0.000 0.292 42 T C 1.639 176.281 174.700 -0.096 0.000 1.087 42 T CA -0.781 61.294 62.100 -0.041 0.000 1.009 42 T CB 1.924 70.776 68.868 -0.026 0.000 1.203 42 T HN 0.121 nan 8.240 nan 0.000 0.518 43 L N 0.765 121.944 121.223 -0.074 0.000 2.291 43 L HA 0.062 4.403 4.340 0.001 0.000 0.214 43 L C 2.407 179.216 176.870 -0.102 0.000 1.120 43 L CA 1.025 55.809 54.840 -0.094 0.000 0.799 43 L CB -0.183 41.839 42.059 -0.062 0.000 0.925 43 L HN 0.666 nan 8.230 nan 0.000 0.446 44 E N 0.244 120.396 120.200 -0.079 0.000 2.112 44 E HA -0.001 4.350 4.350 0.001 0.000 0.190 44 E C 0.298 176.842 176.600 -0.093 0.000 0.979 44 E CA 0.602 56.959 56.400 -0.072 0.000 0.814 44 E CB 0.193 29.865 29.700 -0.046 0.000 0.762 44 E HN 0.449 nan 8.360 nan 0.000 0.460 45 N N 0.890 119.525 118.700 -0.109 0.000 2.682 45 N HA 0.145 4.886 4.740 0.001 0.000 0.252 45 N C -2.215 173.160 175.510 -0.226 0.000 1.081 45 N CA -1.090 51.886 53.050 -0.123 0.000 0.844 45 N CB 2.008 40.467 38.487 -0.047 0.000 1.167 45 N HN -0.020 nan 8.380 nan 0.000 0.523 46 P HA 0.098 nan 4.420 nan 0.000 0.224 46 P C -0.142 176.702 177.300 -0.759 0.000 1.159 46 P CA 0.689 63.336 63.100 -0.755 0.000 0.824 46 P CB 0.454 31.350 31.700 -1.340 0.000 0.833 47 F N -0.695 119.181 119.950 -0.123 0.000 2.492 47 F HA 0.365 4.893 4.527 0.001 0.000 0.327 47 F C 1.371 177.135 175.800 -0.060 0.000 1.079 47 F CA -1.087 56.842 58.000 -0.118 0.000 0.967 47 F CB 0.781 39.744 39.000 -0.062 0.000 1.169 47 F HN -0.402 nan 8.300 nan 0.000 0.472 48 T N 0.930 115.575 114.554 0.151 0.000 2.748 48 T HA 0.187 4.537 4.350 0.001 0.000 0.304 48 T C 1.234 176.011 174.700 0.127 0.000 1.041 48 T CA 0.348 62.525 62.100 0.128 0.000 1.033 48 T CB 1.149 70.093 68.868 0.126 0.000 0.995 48 T HN 0.756 nan 8.240 nan 0.000 0.536 49 A N 1.479 124.365 122.820 0.111 0.000 1.877 49 A HA 0.047 4.367 4.320 0.001 0.000 0.216 49 A C 2.461 180.088 177.584 0.072 0.000 1.186 49 A CA 1.992 54.090 52.037 0.100 0.000 0.620 49 A CB -1.369 17.690 19.000 0.099 0.000 0.822 49 A HN 0.909 nan 8.150 nan 0.000 0.443 50 G N -0.538 108.301 108.800 0.064 0.000 2.422 50 G HA2 -0.210 3.751 3.960 0.001 0.000 0.218 50 G HA3 -0.210 3.751 3.960 0.001 0.000 0.218 50 G C 1.398 176.309 174.900 0.019 0.000 1.146 50 G CA 1.054 46.178 45.100 0.039 0.000 0.769 50 G HN 0.655 nan 8.290 nan 0.000 0.547 51 E N 0.030 120.248 120.200 0.030 0.000 2.077 51 E HA -0.090 4.261 4.350 0.001 0.000 0.193 51 E C 2.748 179.316 176.600 -0.053 0.000 0.989 51 E CA 0.748 57.141 56.400 -0.013 0.000 0.800 51 E CB -0.080 29.630 29.700 0.017 0.000 0.746 51 E HN 0.346 nan 8.360 nan 0.000 0.452 52 R N 0.099 120.598 120.500 -0.002 0.000 2.119 52 R HA 0.012 4.353 4.340 0.001 0.000 0.222 52 R C 2.328 178.573 176.300 -0.092 0.000 1.088 52 R CA 0.721 56.812 56.100 -0.014 0.000 0.984 52 R CB -0.112 30.249 30.300 0.102 0.000 0.884 52 R HN 0.191 nan 8.270 nan 0.000 0.447 53 I N 0.597 121.135 120.570 -0.054 0.000 2.315 53 I HA -0.250 3.921 4.170 0.001 0.000 0.248 53 I C 2.163 178.214 176.117 -0.110 0.000 1.117 53 I CA 0.789 62.043 61.300 -0.078 0.000 1.404 53 I CB -0.061 37.924 38.000 -0.025 0.000 1.071 53 I HN 0.129 nan 8.210 nan 0.000 0.419 54 L N 0.265 121.432 121.223 -0.093 0.000 2.156 54 L HA -0.106 4.234 4.340 0.001 0.000 0.208 54 L C 2.347 179.128 176.870 -0.149 0.000 1.095 54 L CA 1.613 56.394 54.840 -0.098 0.000 0.770 54 L CB -0.356 41.661 42.059 -0.071 0.000 0.914 54 L HN 0.136 nan 8.230 nan 0.000 0.439 55 M N -1.246 118.242 119.600 -0.186 0.000 2.159 55 M HA -0.230 4.251 4.480 0.001 0.000 0.263 55 M C 2.201 178.262 176.300 -0.400 0.000 1.063 55 M CA 1.918 57.080 55.300 -0.231 0.000 1.110 55 M CB -0.387 32.090 32.600 -0.204 0.000 1.374 55 M HN 0.252 nan 8.290 nan 0.000 0.411 56 I N -0.750 119.499 120.570 -0.535 0.000 2.480 56 I HA -0.160 4.011 4.170 0.001 0.000 0.251 56 I C 2.187 177.909 176.117 -0.659 0.000 1.124 56 I CA 0.979 61.693 61.300 -0.976 0.000 1.444 56 I CB -0.167 37.336 38.000 -0.828 0.000 1.098 56 I HN 0.264 nan 8.210 nan 0.000 0.428 57 T N 0.099 114.462 114.554 -0.319 0.000 2.812 57 T HA -0.143 4.207 4.350 0.001 0.000 0.264 57 T C 1.853 176.486 174.700 -0.112 0.000 1.042 57 T CA 1.006 63.051 62.100 -0.093 0.000 1.140 57 T CB -0.092 68.771 68.868 -0.009 0.000 0.870 57 T HN 0.253 nan 8.240 nan 0.000 0.445 58 Q N 0.959 120.671 119.800 -0.146 0.000 2.230 58 Q HA 0.069 4.410 4.340 0.001 0.000 0.202 58 Q C 2.487 178.429 176.000 -0.097 0.000 0.963 58 Q CA 0.850 56.597 55.803 -0.094 0.000 0.866 58 Q CB -0.280 28.409 28.738 -0.082 0.000 0.931 58 Q HN 0.430 nan 8.270 nan 0.000 0.452 59 S N 0.419 116.012 115.700 -0.179 0.000 2.461 59 S HA 0.090 4.561 4.470 0.001 0.000 0.228 59 S C 1.831 176.424 174.600 -0.012 0.000 1.005 59 S CA 0.434 58.576 58.200 -0.096 0.000 0.942 59 S CB 0.185 63.325 63.200 -0.101 0.000 0.776 59 S HN 0.273 nan 8.310 nan 0.000 0.514 60 L N 1.067 122.200 121.223 -0.150 0.000 2.609 60 L HA 0.174 4.515 4.340 0.001 0.000 0.230 60 L C 2.105 179.024 176.870 0.082 0.000 1.087 60 L CA 0.178 54.969 54.840 -0.082 0.000 0.874 60 L CB -0.222 41.430 42.059 -0.678 0.000 1.114 60 L HN 0.274 nan 8.230 nan 0.000 0.488 61 K N 0.129 120.565 120.400 0.060 0.000 2.281 61 K HA -0.220 4.101 4.320 0.001 0.000 0.203 61 K C 1.332 177.955 176.600 0.037 0.000 1.046 61 K CA 1.785 58.125 56.287 0.088 0.000 0.938 61 K CB -0.202 32.321 32.500 0.038 0.000 0.737 61 K HN 0.258 nan 8.250 nan 0.000 0.458 62 D N -0.364 120.019 120.400 -0.027 0.000 2.395 62 D HA -0.028 4.613 4.640 0.001 0.000 0.213 62 D C -0.479 175.681 176.300 -0.232 0.000 1.110 62 D CA -0.487 53.439 54.000 -0.122 0.000 0.835 62 D CB 0.125 40.825 40.800 -0.167 0.000 0.965 62 D HN 0.178 nan 8.370 nan 0.000 0.505 63 Y N 1.202 121.486 120.300 -0.027 0.000 2.314 63 Y HA 0.339 4.890 4.550 0.002 0.000 0.334 63 Y C 1.222 177.118 175.900 -0.007 0.000 1.266 63 Y CA 0.401 58.486 58.100 -0.026 0.000 1.391 63 Y CB 0.666 39.097 38.460 -0.049 0.000 1.306 63 Y HN -0.013 nan 8.280 nan 0.000 0.558 64 D N 3.847 124.338 120.400 0.153 0.000 2.468 64 D HA 0.556 5.197 4.640 0.001 0.000 0.218 64 D C -0.831 175.532 176.300 0.104 0.000 1.155 64 D CA -0.278 53.778 54.000 0.094 0.000 0.924 64 D CB -0.439 40.394 40.800 0.056 0.000 1.029 64 D HN 0.467 nan 8.370 nan 0.000 0.515 65 L N 1.220 122.515 121.223 0.120 0.000 2.455 65 L HA 0.498 4.839 4.340 0.001 0.000 0.264 65 L C -0.259 176.693 176.870 0.138 0.000 0.968 65 L CA -0.934 53.982 54.840 0.127 0.000 0.827 65 L CB 2.849 44.996 42.059 0.146 0.000 1.317 65 L HN 0.269 nan 8.230 nan 0.000 0.407 66 T N 1.996 116.592 114.554 0.069 0.000 2.749 66 T HA 0.601 4.952 4.350 0.001 0.000 0.287 66 T C -0.819 173.848 174.700 -0.055 0.000 0.970 66 T CA -0.363 61.695 62.100 -0.070 0.000 0.980 66 T CB 0.488 69.302 68.868 -0.090 0.000 0.924 66 T HN 0.483 nan 8.240 nan 0.000 0.456 67 Y N 0.232 120.319 120.300 -0.355 0.000 2.715 67 Y HA 0.767 5.318 4.550 0.001 0.000 0.331 67 Y C -1.974 173.602 175.900 -0.541 0.000 1.197 67 Y CA -2.055 55.875 58.100 -0.283 0.000 1.079 67 Y CB 1.455 39.824 38.460 -0.153 0.000 1.298 67 Y HN 0.466 nan 8.280 nan 0.000 0.477 68 Y N 0.999 121.324 120.300 0.041 0.000 2.325 68 Y HA 0.378 4.929 4.550 0.001 0.000 0.336 68 Y C -2.963 172.969 175.900 0.054 0.000 1.130 68 Y CA -2.474 55.601 58.100 -0.043 0.000 1.264 68 Y CB 1.852 40.311 38.460 -0.001 0.000 1.128 68 Y HN 0.341 nan 8.280 nan 0.000 0.469 69 P HA 0.340 nan 4.420 nan 0.000 0.284 69 P C -0.377 176.974 177.300 0.084 0.000 1.343 69 P CA 0.303 63.464 63.100 0.101 0.000 0.826 69 P CB 0.929 32.663 31.700 0.057 0.000 0.956 70 I N 6.458 127.087 120.570 0.098 0.000 2.447 70 I HA 0.296 4.467 4.170 0.001 0.000 0.287 70 I C -2.238 173.936 176.117 0.096 0.000 1.023 70 I CA -3.055 58.299 61.300 0.090 0.000 1.083 70 I CB 2.925 40.983 38.000 0.098 0.000 1.245 70 I HN 0.048 nan 8.210 nan 0.000 0.434 71 P HA 0.218 nan 4.420 nan 0.000 0.271 71 P C -0.788 176.582 177.300 0.116 0.000 1.220 71 P CA 0.251 63.416 63.100 0.109 0.000 0.768 71 P CB 0.780 32.538 31.700 0.097 0.000 0.848 72 I N 2.977 123.651 120.570 0.173 0.000 2.410 72 I HA 0.283 4.454 4.170 0.001 0.000 0.286 72 I C 0.780 177.088 176.117 0.319 0.000 1.009 72 I CA -0.986 60.452 61.300 0.229 0.000 1.111 72 I CB 1.791 39.955 38.000 0.274 0.000 1.262 72 I HN 0.148 nan 8.210 nan 0.000 0.443 73 K N 3.734 124.369 120.400 0.392 0.000 2.230 73 K HA 0.102 4.423 4.320 0.001 0.000 0.253 73 K C -0.501 176.283 176.600 0.306 0.000 1.008 73 K CA -0.322 56.147 56.287 0.303 0.000 0.910 73 K CB 0.498 33.153 32.500 0.258 0.000 0.994 73 K HN 0.403 nan 8.250 nan 0.000 0.495 74 D N 2.616 123.132 120.400 0.194 0.000 2.336 74 D HA 0.124 4.765 4.640 0.001 0.000 0.249 74 D C 0.053 176.417 176.300 0.107 0.000 1.213 74 D CA -0.026 54.066 54.000 0.154 0.000 0.870 74 D CB 0.236 41.086 40.800 0.083 0.000 1.076 74 D HN 0.347 nan 8.370 nan 0.000 0.483 75 I N -1.576 119.062 120.570 0.113 0.000 2.793 75 I HA 0.403 4.574 4.170 0.001 0.000 0.313 75 I C 0.129 176.296 176.117 0.083 0.000 0.998 75 I CA -0.655 60.666 61.300 0.035 0.000 1.140 75 I CB 1.734 39.669 38.000 -0.109 0.000 1.327 75 I HN -0.066 nan 8.210 nan 0.000 0.491 76 E N 4.165 124.419 120.200 0.090 0.000 2.884 76 E HA 0.309 4.660 4.350 0.001 0.000 0.221 76 E C -1.533 175.122 176.600 0.091 0.000 1.137 76 E CA 0.125 56.557 56.400 0.053 0.000 1.160 76 E CB 0.651 30.349 29.700 -0.004 0.000 1.385 76 E HN 0.652 nan 8.360 nan 0.000 0.442 77 F N 1.457 121.401 119.950 -0.010 0.000 3.256 77 F HA 0.153 4.681 4.527 0.001 0.000 0.406 77 F C 0.774 176.596 175.800 0.038 0.000 1.157 77 F CA -0.520 57.482 58.000 0.003 0.000 1.278 77 F CB 0.582 39.580 39.000 -0.004 0.000 2.424 77 F HN -0.020 nan 8.300 nan 0.000 0.675 78 N N 0.411 119.262 118.700 0.251 0.000 2.094 78 N HA -0.204 4.537 4.740 0.001 0.000 0.191 78 N C 2.048 177.684 175.510 0.210 0.000 1.023 78 N CA 1.634 54.776 53.050 0.153 0.000 0.857 78 N CB -0.148 38.353 38.487 0.022 0.000 1.013 78 N HN 0.451 nan 8.380 nan 0.000 0.426 79 S N 0.764 116.605 115.700 0.235 0.000 2.423 79 S HA -0.103 4.368 4.470 0.001 0.000 0.238 79 S C 1.631 176.278 174.600 0.079 0.000 1.028 79 S CA 1.085 59.388 58.200 0.173 0.000 1.000 79 S CB -0.166 63.192 63.200 0.263 0.000 0.797 79 S HN 0.525 nan 8.310 nan 0.000 0.487 80 I N -3.384 117.193 120.570 0.011 0.000 4.154 80 I HA 0.355 4.526 4.170 0.001 0.000 0.334 80 I C 1.485 177.610 176.117 0.013 0.000 1.371 80 I CA -0.416 60.817 61.300 -0.111 0.000 1.110 80 I CB -0.347 37.398 38.000 -0.426 0.000 1.085 80 I HN 0.255 nan 8.210 nan 0.000 0.398 81 W N 1.997 123.259 121.300 -0.064 0.000 2.374 81 W HA -0.094 4.567 4.660 0.001 0.000 0.288 81 W C 1.888 178.370 176.519 -0.062 0.000 1.218 81 W CA 1.718 59.059 57.345 -0.008 0.000 1.245 81 W CB -0.009 29.443 29.460 -0.013 0.000 1.126 81 W HN -0.021 nan 8.180 nan 0.000 0.545 82 V N -0.157 119.670 119.914 -0.145 0.000 2.343 82 V HA -0.305 3.815 4.120 0.001 0.000 0.247 82 V C 2.452 178.364 176.094 -0.303 0.000 1.051 82 V CA 2.156 64.175 62.300 -0.469 0.000 1.036 82 V CB -1.275 30.337 31.823 -0.350 0.000 0.654 82 V HN 0.268 nan 8.190 nan 0.000 0.451 83 S N -1.391 114.221 115.700 -0.148 0.000 2.382 83 S HA -0.224 4.247 4.470 0.001 0.000 0.228 83 S C 1.941 176.482 174.600 -0.098 0.000 1.027 83 S CA 1.649 59.786 58.200 -0.105 0.000 0.991 83 S CB -0.395 62.764 63.200 -0.069 0.000 0.823 83 S HN 0.663 nan 8.310 nan 0.000 0.469 84 Y N 2.412 122.565 120.300 -0.246 0.000 2.049 84 Y HA -0.169 4.381 4.550 0.001 0.000 0.277 84 Y C 2.269 178.008 175.900 -0.269 0.000 1.143 84 Y CA 1.773 59.736 58.100 -0.228 0.000 1.115 84 Y CB -1.069 37.261 38.460 -0.216 0.000 0.975 84 Y HN 0.076 nan 8.280 nan 0.000 0.487 85 V N 0.879 120.472 119.914 -0.535 0.000 2.317 85 V HA -0.380 3.741 4.120 0.001 0.000 0.251 85 V C 2.284 178.186 176.094 -0.321 0.000 1.065 85 V CA 2.472 64.437 62.300 -0.558 0.000 1.049 85 V CB -0.716 30.649 31.823 -0.763 0.000 0.651 85 V HN 0.478 nan 8.190 nan 0.000 0.450 86 E N -0.301 119.740 120.200 -0.264 0.000 2.110 86 E HA -0.165 4.186 4.350 0.001 0.000 0.193 86 E C 2.393 178.896 176.600 -0.162 0.000 0.988 86 E CA 1.365 57.649 56.400 -0.193 0.000 0.804 86 E CB -0.201 29.398 29.700 -0.170 0.000 0.745 86 E HN 0.551 nan 8.360 nan 0.000 0.458 87 S N 0.813 116.410 115.700 -0.170 0.000 2.383 87 S HA -0.112 4.359 4.470 0.001 0.000 0.229 87 S C 1.804 176.314 174.600 -0.151 0.000 1.030 87 S CA 0.890 59.008 58.200 -0.136 0.000 1.002 87 S CB -0.049 63.087 63.200 -0.107 0.000 0.829 87 S HN 0.208 nan 8.310 nan 0.000 0.467 88 L N 1.180 122.273 121.223 -0.217 0.000 2.592 88 L HA 0.155 4.496 4.340 0.001 0.000 0.227 88 L C 0.675 177.487 176.870 -0.097 0.000 1.127 88 L CA 0.181 54.916 54.840 -0.175 0.000 0.884 88 L CB -0.162 41.731 42.059 -0.276 0.000 1.065 88 L HN 0.306 nan 8.230 nan 0.000 0.457 89 T N -3.766 110.741 114.554 -0.078 0.000 2.909 89 T HA 0.533 4.884 4.350 0.001 0.000 0.299 89 T C -2.786 171.873 174.700 -0.069 0.000 1.073 89 T CA -2.094 59.991 62.100 -0.025 0.000 0.999 89 T CB 1.843 70.797 68.868 0.144 0.000 1.098 89 T HN -0.314 nan 8.240 nan 0.000 0.477 90 P HA 0.238 nan 4.420 nan 0.000 0.265 90 P C -2.548 174.727 177.300 -0.043 0.000 1.187 90 P CA -0.753 62.242 63.100 -0.175 0.000 0.766 90 P CB -0.700 30.741 31.700 -0.433 0.000 0.820 91 P HA 0.063 nan 4.420 nan 0.000 0.264 91 P C -0.839 176.448 177.300 -0.021 0.000 1.193 91 P CA 0.483 63.496 63.100 -0.146 0.000 0.763 91 P CB -0.035 31.595 31.700 -0.117 0.000 0.810 92 F N -0.091 119.897 119.950 0.063 0.000 2.593 92 F HA 0.572 5.100 4.527 0.001 0.000 0.320 92 F C 0.252 176.145 175.800 0.155 0.000 1.060 92 F CA -1.090 56.967 58.000 0.094 0.000 0.940 92 F CB 1.124 40.178 39.000 0.090 0.000 1.268 92 F HN 0.097 nan 8.300 nan 0.000 0.475 93 D N 0.543 121.156 120.400 0.355 0.000 2.454 93 D HA 0.314 4.955 4.640 0.001 0.000 0.219 93 D C -0.115 176.331 176.300 0.243 0.000 1.081 93 D CA 0.549 54.682 54.000 0.222 0.000 0.867 93 D CB 1.017 41.896 40.800 0.132 0.000 1.054 93 D HN 0.341 nan 8.370 nan 0.000 0.500 94 I N 1.092 121.812 120.570 0.250 0.000 2.619 94 I HA 0.304 4.475 4.170 0.001 0.000 0.292 94 I C -1.135 174.940 176.117 -0.069 0.000 1.100 94 I CA -1.067 60.264 61.300 0.051 0.000 1.043 94 I CB 3.018 41.005 38.000 -0.022 0.000 1.239 94 I HN -0.319 nan 8.210 nan 0.000 0.420 95 V N 5.883 125.641 119.914 -0.260 0.000 2.398 95 V HA 0.337 4.458 4.120 0.001 0.000 0.286 95 V C -1.028 174.819 176.094 -0.412 0.000 1.026 95 V CA -0.559 61.555 62.300 -0.309 0.000 0.868 95 V CB 1.405 32.924 31.823 -0.507 0.000 0.982 95 V HN 0.399 nan 8.190 nan 0.000 0.443 96 Y N 3.222 123.526 120.300 0.007 0.000 2.353 96 Y HA 0.635 5.186 4.550 0.002 0.000 0.340 96 Y C 0.551 176.483 175.900 0.052 0.000 0.972 96 Y CA 0.050 58.168 58.100 0.030 0.000 1.157 96 Y CB 1.759 40.231 38.460 0.020 0.000 1.157 96 Y HN 0.647 nan 8.280 nan 0.000 0.495 97 S N 1.331 117.109 115.700 0.130 0.000 2.556 97 S HA 0.514 4.985 4.470 0.001 0.000 0.280 97 S C 0.157 174.815 174.600 0.097 0.000 1.141 97 S CA -0.175 58.105 58.200 0.133 0.000 0.883 97 S CB 0.825 64.130 63.200 0.176 0.000 1.103 97 S HN 0.823 nan 8.310 nan 0.000 0.453 98 G N 2.026 110.872 108.800 0.078 0.000 3.126 98 G HA2 0.149 4.109 3.960 0.001 0.000 0.224 98 G HA3 0.149 4.109 3.960 0.001 0.000 0.224 98 G C 0.238 175.165 174.900 0.044 0.000 1.142 98 G CA -0.401 44.731 45.100 0.053 0.000 0.759 98 G HN 0.734 nan 8.290 nan 0.000 0.550 99 N N 1.454 120.186 118.700 0.053 0.000 2.431 99 N HA 0.226 4.967 4.740 0.001 0.000 0.265 99 N C -0.926 174.604 175.510 0.035 0.000 1.184 99 N CA -1.308 51.761 53.050 0.030 0.000 0.943 99 N CB 1.596 40.096 38.487 0.021 0.000 1.080 99 N HN -0.146 nan 8.380 nan 0.000 0.477 100 P HA -0.225 nan 4.420 nan 0.000 0.217 100 P C 1.211 178.521 177.300 0.016 0.000 1.151 100 P CA 0.750 63.863 63.100 0.022 0.000 0.849 100 P CB 0.151 31.856 31.700 0.010 0.000 0.787 101 L N -0.581 120.631 121.223 -0.019 0.000 2.023 101 L HA -0.077 4.264 4.340 0.001 0.000 0.205 101 L C 2.276 179.121 176.870 -0.041 0.000 1.073 101 L CA 1.642 56.450 54.840 -0.053 0.000 0.745 101 L CB -1.313 40.673 42.059 -0.122 0.000 0.900 101 L HN -0.223 nan 8.230 nan 0.000 0.435 102 V N 0.447 120.340 119.914 -0.034 0.000 2.278 102 V HA -0.378 3.743 4.120 0.001 0.000 0.251 102 V C 2.855 179.103 176.094 0.258 0.000 1.062 102 V CA 2.418 64.781 62.300 0.104 0.000 1.038 102 V CB -0.809 31.140 31.823 0.209 0.000 0.646 102 V HN 0.536 nan 8.190 nan 0.000 0.447 103 R N -0.489 120.122 120.500 0.185 0.000 2.073 103 R HA -0.131 4.209 4.340 0.001 0.000 0.234 103 R C 2.211 178.617 176.300 0.177 0.000 1.134 103 R CA 1.686 57.901 56.100 0.192 0.000 0.952 103 R CB -0.324 30.045 30.300 0.114 0.000 0.850 103 R HN 0.415 nan 8.270 nan 0.000 0.433 104 V N 1.082 121.063 119.914 0.111 0.000 2.490 104 V HA -0.223 3.898 4.120 0.001 0.000 0.250 104 V C 2.215 178.375 176.094 0.110 0.000 1.061 104 V CA 1.485 63.840 62.300 0.091 0.000 1.064 104 V CB -0.278 31.575 31.823 0.050 0.000 0.670 104 V HN 0.355 nan 8.190 nan 0.000 0.461 105 L N -1.923 119.361 121.223 0.103 0.000 2.131 105 L HA -0.035 4.306 4.340 0.001 0.000 0.206 105 L C 2.264 179.193 176.870 0.098 0.000 1.087 105 L CA 1.460 56.340 54.840 0.065 0.000 0.767 105 L CB -0.338 41.735 42.059 0.024 0.000 0.917 105 L HN 0.257 nan 8.230 nan 0.000 0.441 106 F N 0.139 120.194 119.950 0.175 0.000 2.234 106 F HA -0.118 4.409 4.527 0.001 0.000 0.296 106 F C 2.483 178.418 175.800 0.225 0.000 1.089 106 F CA 0.751 58.848 58.000 0.162 0.000 1.343 106 F CB 0.054 39.092 39.000 0.064 0.000 1.040 106 F HN 0.041 nan 8.300 nan 0.000 0.498 107 E N 0.281 120.684 120.200 0.338 0.000 2.106 107 E HA -0.207 4.144 4.350 0.001 0.000 0.192 107 E C 1.813 178.519 176.600 0.176 0.000 0.984 107 E CA 1.219 57.756 56.400 0.227 0.000 0.806 107 E CB -0.218 29.574 29.700 0.154 0.000 0.750 107 E HN 0.539 nan 8.360 nan 0.000 0.458 108 E N 0.337 120.630 120.200 0.154 0.000 2.268 108 E HA -0.078 4.273 4.350 0.001 0.000 0.195 108 E C 1.411 178.086 176.600 0.124 0.000 0.995 108 E CA 0.339 56.806 56.400 0.111 0.000 0.836 108 E CB 0.180 29.931 29.700 0.085 0.000 0.763 108 E HN 0.007 nan 8.360 nan 0.000 0.491 109 R N -0.001 120.616 120.500 0.195 0.000 2.391 109 R HA 0.086 4.426 4.340 0.001 0.000 0.249 109 R C 0.779 177.172 176.300 0.155 0.000 0.957 109 R CA 0.518 56.740 56.100 0.202 0.000 1.093 109 R CB 0.265 30.749 30.300 0.306 0.000 1.156 109 R HN 0.264 nan 8.270 nan 0.000 0.526 110 G N 0.816 109.693 108.800 0.129 0.000 2.160 110 G HA2 -0.325 3.636 3.960 0.001 0.000 0.251 110 G HA3 -0.325 3.636 3.960 0.001 0.000 0.251 110 G C -0.248 174.651 174.900 -0.002 0.000 1.008 110 G CA 0.197 45.317 45.100 0.033 0.000 0.724 110 G HN 0.337 nan 8.290 nan 0.000 0.514 111 Y N 0.196 120.553 120.300 0.095 0.000 2.335 111 Y HA 0.509 5.061 4.550 0.002 0.000 0.323 111 Y C 0.854 176.776 175.900 0.036 0.000 1.224 111 Y CA -0.407 57.732 58.100 0.065 0.000 1.241 111 Y CB 0.902 39.422 38.460 0.099 0.000 1.235 111 Y HN 0.285 nan 8.280 nan 0.000 0.492 112 E N 1.535 121.832 120.200 0.162 0.000 2.313 112 E HA 0.499 4.850 4.350 0.001 0.000 0.276 112 E C -1.699 174.912 176.600 0.018 0.000 1.031 112 E CA -0.374 56.069 56.400 0.072 0.000 0.857 112 E CB 0.871 30.586 29.700 0.025 0.000 1.040 112 E HN 0.419 nan 8.360 nan 0.000 0.408 113 V N 4.666 124.575 119.914 -0.008 0.000 2.638 113 V HA 0.406 4.526 4.120 0.001 0.000 0.306 113 V C -0.747 175.298 176.094 -0.082 0.000 1.052 113 V CA -0.782 61.486 62.300 -0.053 0.000 0.885 113 V CB 2.036 33.888 31.823 0.049 0.000 0.999 113 V HN 0.692 nan 8.190 nan 0.000 0.424 114 K N 3.604 123.906 120.400 -0.164 0.000 2.427 114 K HA 0.582 4.903 4.320 0.001 0.000 0.252 114 K C -0.738 175.861 176.600 -0.001 0.000 0.931 114 K CA -0.883 55.343 56.287 -0.102 0.000 0.793 114 K CB 2.785 35.180 32.500 -0.175 0.000 1.211 114 K HN 0.524 nan 8.250 nan 0.000 0.426 115 R N 3.070 123.599 120.500 0.049 0.000 2.401 115 R HA 0.142 4.483 4.340 0.001 0.000 0.299 115 R C -1.945 174.433 176.300 0.130 0.000 1.064 115 R CA -1.274 54.873 56.100 0.078 0.000 1.000 115 R CB 0.080 30.406 30.300 0.043 0.000 0.973 115 R HN 0.423 nan 8.270 nan 0.000 0.438 116 P HA 0.090 nan 4.420 nan 0.000 0.276 116 P C -0.844 176.456 177.300 -0.001 0.000 1.252 116 P CA -0.398 62.780 63.100 0.130 0.000 0.802 116 P CB 0.772 32.558 31.700 0.143 0.000 1.035 117 E N 0.495 120.637 120.200 -0.097 0.000 2.354 117 E HA 0.219 4.570 4.350 0.001 0.000 0.269 117 E C -0.053 176.272 176.600 -0.459 0.000 1.036 117 E CA -0.419 55.788 56.400 -0.321 0.000 0.876 117 E CB 0.426 29.815 29.700 -0.518 0.000 1.009 117 E HN 0.307 nan 8.360 nan 0.000 0.416 118 M N 2.696 122.048 119.600 -0.413 0.000 2.216 118 M HA 0.292 4.773 4.480 0.001 0.000 0.356 118 M C -0.727 175.276 176.300 -0.495 0.000 1.205 118 M CA -0.071 55.037 55.300 -0.320 0.000 1.122 118 M CB -0.029 32.483 32.600 -0.147 0.000 1.571 118 M HN 0.384 nan 8.290 nan 0.000 0.464 119 F N 2.612 122.580 119.950 0.030 0.000 2.382 119 F HA 0.262 4.790 4.527 0.001 0.000 0.361 119 F C 0.844 176.645 175.800 0.001 0.000 1.109 119 F CA -0.645 57.381 58.000 0.042 0.000 1.031 119 F CB 0.657 39.723 39.000 0.109 0.000 1.234 119 F HN 0.763 nan 8.300 nan 0.000 0.445 120 N N 1.731 120.440 118.700 0.015 0.000 2.783 120 N HA -0.214 4.527 4.740 0.001 0.000 0.247 120 N C 0.828 176.225 175.510 -0.187 0.000 1.089 120 N CA 0.284 53.211 53.050 -0.205 0.000 0.690 120 N CB -0.568 37.544 38.487 -0.625 0.000 0.991 120 N HN 0.612 nan 8.380 nan 0.000 0.552 121 R N 0.119 120.571 120.500 -0.079 0.000 2.339 121 R HA -0.029 4.312 4.340 0.001 0.000 0.199 121 R C 1.489 177.748 176.300 -0.069 0.000 1.018 121 R CA 1.276 57.343 56.100 -0.054 0.000 1.036 121 R CB 0.096 30.373 30.300 -0.039 0.000 0.899 121 R HN 0.634 nan 8.270 nan 0.000 0.473 122 K N -0.636 119.709 120.400 -0.091 0.000 2.211 122 K HA -0.009 4.312 4.320 0.001 0.000 0.201 122 K C 1.204 177.763 176.600 -0.068 0.000 1.052 122 K CA 0.718 56.964 56.287 -0.068 0.000 0.973 122 K CB 0.193 32.658 32.500 -0.059 0.000 0.766 122 K HN 0.145 nan 8.250 nan 0.000 0.466 123 E N 0.473 120.606 120.200 -0.113 0.000 2.201 123 E HA 0.029 4.380 4.350 0.001 0.000 0.193 123 E C 0.170 176.797 176.600 0.045 0.000 0.957 123 E CA 0.167 56.535 56.400 -0.053 0.000 0.858 123 E CB 0.198 29.824 29.700 -0.124 0.000 0.816 123 E HN 0.305 nan 8.360 nan 0.000 0.475 124 Y N 2.192 122.334 120.300 -0.263 0.000 2.767 124 Y HA 0.152 4.703 4.550 0.001 0.000 0.354 124 Y C 0.212 175.638 175.900 -0.790 0.000 1.292 124 Y CA -0.827 56.926 58.100 -0.579 0.000 1.749 124 Y CB 0.306 38.547 38.460 -0.365 0.000 1.841 124 Y HN -0.095 nan 8.280 nan 0.000 0.454 125 S N -0.764 114.685 115.700 -0.417 0.000 2.546 125 S HA 0.401 4.872 4.470 0.001 0.000 0.272 125 S C 0.735 175.339 174.600 0.008 0.000 1.140 125 S CA -0.332 57.767 58.200 -0.168 0.000 0.920 125 S CB 1.405 64.570 63.200 -0.059 0.000 1.083 125 S HN 0.580 nan 8.310 nan 0.000 0.476 126 G N 2.240 111.148 108.800 0.180 0.000 2.440 126 G HA2 -0.123 3.838 3.960 0.001 0.000 0.218 126 G HA3 -0.123 3.838 3.960 0.001 0.000 0.218 126 G C 1.132 176.070 174.900 0.063 0.000 1.154 126 G CA 1.576 46.781 45.100 0.175 0.000 0.767 126 G HN 0.789 nan 8.290 nan 0.000 0.552 127 T N 0.599 115.174 114.554 0.035 0.000 2.720 127 T HA -0.125 4.226 4.350 0.001 0.000 0.268 127 T C 2.202 176.901 174.700 -0.001 0.000 1.037 127 T CA 1.746 63.849 62.100 0.005 0.000 1.144 127 T CB -0.121 68.747 68.868 0.001 0.000 0.864 127 T HN 0.450 nan 8.240 nan 0.000 0.444 128 E N 1.038 121.239 120.200 0.002 0.000 2.072 128 E HA -0.024 4.327 4.350 0.001 0.000 0.191 128 E C 2.023 178.631 176.600 0.013 0.000 0.985 128 E CA 0.936 57.339 56.400 0.006 0.000 0.801 128 E CB -0.504 29.197 29.700 0.001 0.000 0.750 128 E HN 0.533 nan 8.360 nan 0.000 0.452 129 I N 0.155 120.733 120.570 0.014 0.000 2.264 129 I HA -0.284 3.887 4.170 0.001 0.000 0.248 129 I C 2.509 178.585 176.117 -0.069 0.000 1.111 129 I CA 1.355 62.656 61.300 0.001 0.000 1.382 129 I CB -0.283 37.727 38.000 0.017 0.000 1.060 129 I HN 0.082 nan 8.210 nan 0.000 0.418 130 R N 0.129 120.592 120.500 -0.061 0.000 2.127 130 R HA -0.042 4.299 4.340 0.001 0.000 0.217 130 R C 2.414 178.674 176.300 -0.067 0.000 1.074 130 R CA 0.493 56.532 56.100 -0.101 0.000 0.991 130 R CB -0.190 30.055 30.300 -0.092 0.000 0.895 130 R HN 0.267 nan 8.270 nan 0.000 0.450 131 R N 1.168 121.649 120.500 -0.031 0.000 2.115 131 R HA -0.079 4.262 4.340 0.001 0.000 0.230 131 R C 1.874 178.184 176.300 0.016 0.000 1.111 131 R CA 1.293 57.388 56.100 -0.008 0.000 0.976 131 R CB 0.102 30.401 30.300 -0.000 0.000 0.870 131 R HN 0.117 nan 8.270 nan 0.000 0.445 132 R N -0.350 120.171 120.500 0.036 0.000 2.075 132 R HA 0.015 4.355 4.340 0.001 0.000 0.226 132 R C 2.359 178.725 176.300 0.110 0.000 1.114 132 R CA 1.476 57.633 56.100 0.095 0.000 0.972 132 R CB -0.273 30.123 30.300 0.159 0.000 0.869 132 R HN 0.229 nan 8.270 nan 0.000 0.437 133 M N 0.539 120.145 119.600 0.010 0.000 2.106 133 M HA -0.204 4.277 4.480 0.001 0.000 0.259 133 M C 2.150 178.468 176.300 0.030 0.000 1.068 133 M CA 1.589 56.868 55.300 -0.035 0.000 1.100 133 M CB -0.230 32.202 32.600 -0.279 0.000 1.351 133 M HN 0.090 nan 8.290 nan 0.000 0.404 134 L N 0.053 121.278 121.223 0.002 0.000 2.217 134 L HA -0.124 4.217 4.340 0.001 0.000 0.211 134 L C 1.961 178.851 176.870 0.034 0.000 1.107 134 L CA 1.316 56.163 54.840 0.011 0.000 0.783 134 L CB -0.406 41.647 42.059 -0.010 0.000 0.919 134 L HN 0.287 nan 8.230 nan 0.000 0.442 135 N N -0.550 118.179 118.700 0.048 0.000 2.424 135 N HA 0.022 4.763 4.740 0.001 0.000 0.178 135 N C 1.415 176.965 175.510 0.067 0.000 1.060 135 N CA 0.956 54.036 53.050 0.050 0.000 0.901 135 N CB 0.475 38.991 38.487 0.048 0.000 0.979 135 N HN 0.339 nan 8.380 nan 0.000 0.451 136 G N 0.186 109.043 108.800 0.095 0.000 2.225 136 G HA2 -0.288 3.673 3.960 0.001 0.000 0.254 136 G HA3 -0.288 3.673 3.960 0.001 0.000 0.254 136 G C 0.072 175.043 174.900 0.118 0.000 0.988 136 G CA 0.323 45.488 45.100 0.108 0.000 0.625 136 G HN 0.489 nan 8.290 nan 0.000 0.527 137 E N 0.504 120.773 120.200 0.115 0.000 2.438 137 E HA 0.368 4.719 4.350 0.001 0.000 0.261 137 E C 0.699 177.410 176.600 0.184 0.000 1.103 137 E CA 0.333 56.807 56.400 0.124 0.000 0.959 137 E CB 0.365 30.130 29.700 0.108 0.000 0.958 137 E HN 0.348 nan 8.360 nan 0.000 0.447 138 K N 1.471 121.979 120.400 0.179 0.000 2.090 138 K HA 0.158 4.479 4.320 0.001 0.000 0.250 138 K C -0.019 176.750 176.600 0.281 0.000 1.004 138 K CA -0.192 56.207 56.287 0.187 0.000 0.919 138 K CB 0.501 33.078 32.500 0.128 0.000 1.045 138 K HN 0.654 nan 8.250 nan 0.000 0.471 139 W N 1.684 123.047 121.300 0.105 0.000 1.686 139 W HA 0.192 4.853 4.660 0.001 0.000 0.209 139 W C 0.118 176.603 176.519 -0.056 0.000 0.828 139 W CA -0.139 57.203 57.345 -0.005 0.000 0.960 139 W CB 0.182 29.648 29.460 0.011 0.000 0.883 139 W HN 0.616 nan 8.180 nan 0.000 0.533 140 E N 1.511 121.379 120.200 -0.552 0.000 2.418 140 E HA -0.183 4.168 4.350 0.001 0.000 0.197 140 E C 1.318 177.859 176.600 -0.098 0.000 1.026 140 E CA 1.733 57.814 56.400 -0.533 0.000 0.862 140 E CB -0.294 28.987 29.700 -0.699 0.000 0.799 140 E HN 0.622 nan 8.360 nan 0.000 0.518 141 H N -1.733 117.324 119.070 -0.022 0.000 2.586 141 H HA 0.221 4.778 4.556 0.001 0.000 0.273 141 H C 1.284 176.690 175.328 0.130 0.000 0.997 141 H CA -0.118 55.950 56.048 0.034 0.000 1.177 141 H CB -0.065 29.708 29.762 0.018 0.000 1.471 141 H HN 0.036 nan 8.280 nan 0.000 0.538 142 L N 1.019 122.053 121.223 -0.314 0.000 2.592 142 L HA 0.253 4.594 4.340 0.001 0.000 0.227 142 L C 0.003 176.858 176.870 -0.025 0.000 1.127 142 L CA -0.378 54.413 54.840 -0.081 0.000 0.884 142 L CB 0.225 42.245 42.059 -0.066 0.000 1.065 142 L HN 0.325 nan 8.230 nan 0.000 0.457 143 V N -5.469 114.487 119.914 0.069 0.000 3.159 143 V HA 0.641 4.762 4.120 0.001 0.000 0.308 143 V C -2.803 173.345 176.094 0.091 0.000 1.190 143 V CA -2.641 59.720 62.300 0.101 0.000 1.037 143 V CB 1.597 33.571 31.823 0.252 0.000 1.060 143 V HN -0.200 nan 8.190 nan 0.000 0.437 144 P HA 0.083 nan 4.420 nan 0.000 0.266 144 P C 0.609 177.961 177.300 0.086 0.000 1.186 144 P CA 0.301 63.462 63.100 0.103 0.000 0.767 144 P CB 0.344 32.136 31.700 0.153 0.000 0.820 145 K N 2.363 122.794 120.400 0.052 0.000 2.173 145 K HA -0.234 4.087 4.320 0.001 0.000 0.207 145 K C 1.776 178.397 176.600 0.035 0.000 1.046 145 K CA 1.983 58.288 56.287 0.029 0.000 0.929 145 K CB -0.495 32.010 32.500 0.008 0.000 0.720 145 K HN 0.495 nan 8.250 nan 0.000 0.453 146 A N 0.753 123.594 122.820 0.036 0.000 1.968 146 A HA -0.069 4.252 4.320 0.001 0.000 0.217 146 A C 2.298 179.890 177.584 0.013 0.000 1.169 146 A CA 1.019 53.060 52.037 0.007 0.000 0.638 146 A CB -0.221 18.771 19.000 -0.014 0.000 0.812 146 A HN 0.065 nan 8.150 nan 0.000 0.446 147 V N -0.295 119.652 119.914 0.056 0.000 2.407 147 V HA -0.181 3.940 4.120 0.001 0.000 0.245 147 V C 2.565 178.737 176.094 0.129 0.000 1.041 147 V CA 1.692 64.034 62.300 0.069 0.000 1.040 147 V CB -0.714 31.197 31.823 0.147 0.000 0.671 147 V HN 0.373 nan 8.190 nan 0.000 0.455 148 V N 0.655 120.690 119.914 0.201 0.000 2.231 148 V HA -0.355 3.766 4.120 0.001 0.000 0.250 148 V C 2.307 178.465 176.094 0.106 0.000 1.058 148 V CA 2.485 64.903 62.300 0.197 0.000 1.022 148 V CB -1.029 30.810 31.823 0.026 0.000 0.640 148 V HN 0.513 nan 8.190 nan 0.000 0.445 149 D N 0.099 120.526 120.400 0.045 0.000 2.133 149 D HA -0.174 4.467 4.640 0.001 0.000 0.192 149 D C 2.112 178.424 176.300 0.021 0.000 1.001 149 D CA 1.629 55.643 54.000 0.023 0.000 0.844 149 D CB -0.677 40.124 40.800 0.003 0.000 0.944 149 D HN 0.337 nan 8.370 nan 0.000 0.447 150 V N 0.947 120.861 119.914 -0.001 0.000 2.270 150 V HA -0.189 3.932 4.120 0.001 0.000 0.245 150 V C 2.436 178.498 176.094 -0.054 0.000 1.043 150 V CA 1.069 63.340 62.300 -0.047 0.000 1.014 150 V CB -0.387 31.376 31.823 -0.100 0.000 0.645 150 V HN 0.224 nan 8.190 nan 0.000 0.447 151 I N -0.501 120.038 120.570 -0.051 0.000 2.623 151 I HA -0.303 3.867 4.170 0.001 0.000 0.261 151 I C 2.445 178.618 176.117 0.093 0.000 1.204 151 I CA 1.528 62.813 61.300 -0.024 0.000 1.444 151 I CB -0.417 37.597 38.000 0.023 0.000 1.094 151 I HN 0.321 nan 8.210 nan 0.000 0.451 152 K N 0.568 121.026 120.400 0.097 0.000 2.099 152 K HA -0.139 4.182 4.320 0.001 0.000 0.203 152 K C 2.049 178.681 176.600 0.054 0.000 1.047 152 K CA 0.766 57.106 56.287 0.088 0.000 0.963 152 K CB -0.029 32.515 32.500 0.073 0.000 0.759 152 K HN 0.204 nan 8.250 nan 0.000 0.451 153 E N 1.238 121.456 120.200 0.030 0.000 2.086 153 E HA -0.230 4.121 4.350 0.001 0.000 0.200 153 E C 1.661 178.280 176.600 0.032 0.000 1.012 153 E CA 1.910 58.323 56.400 0.022 0.000 0.812 153 E CB -0.088 29.616 29.700 0.005 0.000 0.743 153 E HN 0.460 nan 8.360 nan 0.000 0.453 154 I N -2.653 117.936 120.570 0.031 0.000 3.956 154 I HA 0.185 4.356 4.170 0.001 0.000 0.333 154 I C -0.459 175.703 176.117 0.075 0.000 1.302 154 I CA -0.274 61.054 61.300 0.046 0.000 1.122 154 I CB 0.025 38.044 38.000 0.033 0.000 1.013 154 I HN -0.103 nan 8.210 nan 0.000 0.405 155 K N 1.986 122.433 120.400 0.079 0.000 3.653 155 K HA -0.161 4.160 4.320 0.001 0.000 0.275 155 K C 1.009 177.685 176.600 0.126 0.000 0.962 155 K CA 0.295 56.641 56.287 0.098 0.000 0.773 155 K CB -1.985 30.565 32.500 0.083 0.000 1.463 155 K HN 0.684 nan 8.250 nan 0.000 0.450 156 G N 0.070 108.970 108.800 0.166 0.000 2.494 156 G HA2 -0.065 3.896 3.960 0.001 0.000 0.216 156 G HA3 -0.065 3.896 3.960 0.001 0.000 0.216 156 G C 1.282 176.292 174.900 0.182 0.000 1.140 156 G CA 0.480 45.760 45.100 0.300 0.000 0.801 156 G HN 0.237 nan 8.290 nan 0.000 0.536 157 V N 0.883 120.882 119.914 0.141 0.000 2.427 157 V HA -0.144 3.977 4.120 0.001 0.000 0.248 157 V C 2.618 178.755 176.094 0.071 0.000 1.051 157 V CA 2.032 64.384 62.300 0.087 0.000 1.048 157 V CB -0.421 31.501 31.823 0.164 0.000 0.666 157 V HN 0.451 nan 8.190 nan 0.000 0.456 158 E N 0.192 120.444 120.200 0.086 0.000 2.031 158 E HA -0.244 4.107 4.350 0.001 0.000 0.193 158 E C 2.379 179.008 176.600 0.048 0.000 0.994 158 E CA 1.282 57.722 56.400 0.066 0.000 0.800 158 E CB -0.292 29.450 29.700 0.069 0.000 0.752 158 E HN 0.437 nan 8.360 nan 0.000 0.447 159 R N 0.817 121.349 120.500 0.053 0.000 2.136 159 R HA -0.253 4.088 4.340 0.001 0.000 0.242 159 R C 2.377 178.672 176.300 -0.008 0.000 1.131 159 R CA 1.711 57.831 56.100 0.033 0.000 0.937 159 R CB -0.474 29.840 30.300 0.022 0.000 0.863 159 R HN 0.137 nan 8.270 nan 0.000 0.435 160 L N 1.328 122.523 121.223 -0.046 0.000 2.042 160 L HA -0.179 4.162 4.340 0.001 0.000 0.210 160 L C 2.415 179.263 176.870 -0.035 0.000 1.076 160 L CA 1.798 56.589 54.840 -0.082 0.000 0.749 160 L CB -0.498 41.489 42.059 -0.120 0.000 0.893 160 L HN 0.218 nan 8.230 nan 0.000 0.432 161 R N -0.762 119.734 120.500 -0.007 0.000 2.073 161 R HA -0.120 4.221 4.340 0.001 0.000 0.229 161 R C 2.180 178.486 176.300 0.010 0.000 1.120 161 R CA 1.208 57.312 56.100 0.007 0.000 0.967 161 R CB -0.266 30.050 30.300 0.025 0.000 0.862 161 R HN 0.366 nan 8.270 nan 0.000 0.436 162 K N 0.837 121.247 120.400 0.017 0.000 2.097 162 K HA -0.099 4.221 4.320 0.001 0.000 0.206 162 K C 2.070 178.678 176.600 0.013 0.000 1.049 162 K CA 1.138 57.437 56.287 0.019 0.000 0.933 162 K CB -0.174 32.344 32.500 0.030 0.000 0.717 162 K HN 0.108 nan 8.250 nan 0.000 0.442 163 L N 0.719 121.946 121.223 0.007 0.000 2.201 163 L HA -0.088 4.252 4.340 0.001 0.000 0.212 163 L C 1.388 178.254 176.870 -0.006 0.000 1.105 163 L CA 0.195 55.036 54.840 0.001 0.000 0.775 163 L CB -0.544 41.509 42.059 -0.010 0.000 0.913 163 L HN 0.134 nan 8.230 nan 0.000 0.440 164 A N 0.000 122.815 122.820 -0.009 0.000 2.254 164 A HA 0.000 4.321 4.320 0.001 0.000 0.244 164 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 164 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 164 A HN 0.000 nan 8.150 nan 0.000 0.486