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 3iam_1_5 DATA FIRST_RESID 1 DATA SEQUENCE MRLERVLEEA RAKGYPIEDN GLGNLWVVLP RERFKEEMAH YKAMGFNFLA DATA SEQUENCE DIVGLDYLTY PDPRPERFAV VYELVSLPGW KDGDGSRFFV RVYVPEEDPR DATA SEQUENCE LPTVTDLWGS ANFLEREVYD LFGIVFEGHP DLRKILTPED LEGHPLRKDY DATA SEQUENCE PLGETPTLFR EGRYIIPAEF RAALTGKDPG LTFYKGGSRK GYRSLW 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 0.000 176.276 176.300 -0.040 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 2 R N 0.567 121.027 120.500 -0.066 0.000 2.280 2 R HA 0.161 4.503 4.340 0.004 0.000 0.207 2 R C 1.681 177.949 176.300 -0.053 0.000 1.043 2 R CA 0.829 56.857 56.100 -0.120 0.000 1.006 2 R CB -0.124 30.008 30.300 -0.278 0.000 0.885 2 R HN 0.272 nan 8.270 nan 0.000 0.467 3 L N 0.639 121.863 121.223 0.001 0.000 2.307 3 L HA 0.004 4.347 4.340 0.004 0.000 0.211 3 L C 1.780 178.625 176.870 -0.042 0.000 1.099 3 L CA 1.507 56.341 54.840 -0.011 0.000 0.816 3 L CB -0.011 42.034 42.059 -0.022 0.000 0.952 3 L HN -0.046 nan 8.230 nan 0.000 0.455 4 E N 0.346 120.533 120.200 -0.021 0.000 2.038 4 E HA -0.239 4.114 4.350 0.004 0.000 0.195 4 E C 2.246 178.839 176.600 -0.011 0.000 1.000 4 E CA 1.292 57.685 56.400 -0.012 0.000 0.803 4 E CB -0.304 29.392 29.700 -0.007 0.000 0.750 4 E HN 0.497 nan 8.360 nan 0.000 0.448 5 R N 0.426 120.913 120.500 -0.021 0.000 2.241 5 R HA -0.068 4.275 4.340 0.004 0.000 0.224 5 R C 2.294 178.583 176.300 -0.019 0.000 1.101 5 R CA 0.567 56.653 56.100 -0.022 0.000 0.995 5 R CB -0.061 30.213 30.300 -0.043 0.000 0.870 5 R HN 0.034 nan 8.270 nan 0.000 0.463 6 V N 0.643 120.545 119.914 -0.019 0.000 2.379 6 V HA -0.143 3.980 4.120 0.004 0.000 0.243 6 V C 2.157 178.281 176.094 0.051 0.000 1.035 6 V CA 1.308 63.606 62.300 -0.003 0.000 1.035 6 V CB -0.241 31.555 31.823 -0.045 0.000 0.673 6 V HN 0.253 nan 8.190 nan 0.000 0.457 7 L N -0.253 120.985 121.223 0.024 0.000 2.072 7 L HA -0.113 4.230 4.340 0.004 0.000 0.205 7 L C 2.512 179.424 176.870 0.069 0.000 1.079 7 L CA 1.454 56.331 54.840 0.062 0.000 0.752 7 L CB -0.609 41.474 42.059 0.040 0.000 0.906 7 L HN 0.374 nan 8.230 nan 0.000 0.436 8 E N -0.184 120.042 120.200 0.044 0.000 2.265 8 E HA -0.262 4.090 4.350 0.004 0.000 0.196 8 E C 1.897 178.525 176.600 0.047 0.000 0.996 8 E CA 1.001 57.425 56.400 0.039 0.000 0.832 8 E CB 0.102 29.816 29.700 0.023 0.000 0.756 8 E HN 0.490 nan 8.360 nan 0.000 0.491 9 E N 0.360 120.600 120.200 0.067 0.000 2.075 9 E HA -0.041 4.312 4.350 0.004 0.000 0.190 9 E C 2.080 178.744 176.600 0.108 0.000 0.969 9 E CA 0.646 57.096 56.400 0.083 0.000 0.815 9 E CB 0.002 29.765 29.700 0.106 0.000 0.776 9 E HN 0.165 nan 8.360 nan 0.000 0.457 10 A N 1.662 124.600 122.820 0.195 0.000 1.908 10 A HA -0.197 4.125 4.320 0.004 0.000 0.218 10 A C 2.171 179.825 177.584 0.117 0.000 1.181 10 A CA 1.511 53.721 52.037 0.288 0.000 0.627 10 A CB -0.551 18.712 19.000 0.438 0.000 0.818 10 A HN 0.179 nan 8.150 nan 0.000 0.445 11 R N -0.566 119.996 120.500 0.103 0.000 2.112 11 R HA -0.205 4.137 4.340 0.004 0.000 0.242 11 R C 2.511 178.817 176.300 0.010 0.000 1.137 11 R CA 1.531 57.668 56.100 0.061 0.000 0.944 11 R CB -0.637 29.696 30.300 0.056 0.000 0.857 11 R HN 0.527 nan 8.270 nan 0.000 0.435 12 A N 1.978 124.798 122.820 0.001 0.000 1.917 12 A HA -0.211 4.111 4.320 0.004 0.000 0.219 12 A C 1.199 178.738 177.584 -0.074 0.000 1.182 12 A CA 1.856 53.878 52.037 -0.024 0.000 0.633 12 A CB -0.337 18.655 19.000 -0.014 0.000 0.819 12 A HN 0.452 nan 8.150 nan 0.000 0.448 13 K N -2.071 118.239 120.400 -0.151 0.000 2.901 13 K HA 0.496 4.819 4.320 0.004 0.000 0.199 13 K C 0.494 176.811 176.600 -0.472 0.000 1.140 13 K CA -0.042 56.076 56.287 -0.282 0.000 1.030 13 K CB -0.255 32.056 32.500 -0.316 0.000 1.437 13 K HN 0.721 nan 8.250 nan 0.000 0.552 14 G N 1.191 109.855 108.800 -0.226 0.000 2.233 14 G HA2 -0.299 3.664 3.960 0.004 0.000 0.270 14 G HA3 -0.299 3.664 3.960 0.004 0.000 0.270 14 G C -0.688 174.204 174.900 -0.013 0.000 1.011 14 G CA 0.349 45.374 45.100 -0.125 0.000 0.762 14 G HN 0.515 nan 8.290 nan 0.000 0.511 15 Y N -0.041 120.321 120.300 0.103 0.000 2.326 15 Y HA 0.495 5.048 4.550 0.004 0.000 0.337 15 Y C -1.920 174.055 175.900 0.124 0.000 1.023 15 Y CA -3.541 54.636 58.100 0.129 0.000 1.143 15 Y CB 1.262 39.822 38.460 0.168 0.000 1.183 15 Y HN -0.033 nan 8.280 nan 0.000 0.485 16 P HA 0.156 nan 4.420 nan 0.000 0.282 16 P C -0.611 176.817 177.300 0.214 0.000 1.274 16 P CA -0.043 63.177 63.100 0.201 0.000 0.770 16 P CB 0.538 32.336 31.700 0.163 0.000 0.867 17 I N 3.582 124.266 120.570 0.190 0.000 2.312 17 I HA 0.198 4.370 4.170 0.004 0.000 0.291 17 I C 0.801 177.033 176.117 0.192 0.000 1.031 17 I CA -0.251 61.174 61.300 0.208 0.000 1.293 17 I CB 0.108 38.216 38.000 0.179 0.000 1.403 17 I HN 0.309 nan 8.210 nan 0.000 0.484 18 E N 4.624 124.973 120.200 0.248 0.000 2.197 18 E HA 0.396 4.748 4.350 0.004 0.000 0.281 18 E C -0.967 175.818 176.600 0.307 0.000 0.995 18 E CA -0.526 55.992 56.400 0.196 0.000 0.808 18 E CB 1.889 31.634 29.700 0.074 0.000 1.093 18 E HN 0.388 nan 8.360 nan 0.000 0.394 19 D N 2.667 123.191 120.400 0.207 0.000 2.616 19 D HA 0.115 4.758 4.640 0.004 0.000 0.238 19 D C -1.330 175.078 176.300 0.180 0.000 1.354 19 D CA -0.678 53.468 54.000 0.243 0.000 0.970 19 D CB 0.655 41.565 40.800 0.184 0.000 1.369 19 D HN 0.420 nan 8.370 nan 0.000 0.585 20 N N 0.925 119.767 118.700 0.235 0.000 2.515 20 N HA 0.404 5.147 4.740 0.004 0.000 0.279 20 N C 1.310 176.919 175.510 0.164 0.000 1.164 20 N CA -0.492 52.660 53.050 0.170 0.000 0.982 20 N CB 1.394 39.994 38.487 0.188 0.000 1.170 20 N HN 0.284 nan 8.380 nan 0.000 0.474 21 G N 0.098 108.978 108.800 0.134 0.000 2.625 21 G HA2 -0.094 3.869 3.960 0.004 0.000 0.214 21 G HA3 -0.094 3.869 3.960 0.004 0.000 0.214 21 G C 0.889 175.863 174.900 0.123 0.000 1.132 21 G CA 0.321 45.499 45.100 0.130 0.000 0.782 21 G HN 0.581 nan 8.290 nan 0.000 0.538 22 L N -0.738 120.565 121.223 0.133 0.000 2.375 22 L HA 0.304 4.646 4.340 0.004 0.000 0.215 22 L C 1.967 178.898 176.870 0.102 0.000 1.108 22 L CA 0.745 55.654 54.840 0.115 0.000 0.830 22 L CB 0.165 42.298 42.059 0.124 0.000 0.959 22 L HN 0.335 nan 8.230 nan 0.000 0.457 23 G N -0.334 108.538 108.800 0.120 0.000 2.370 23 G HA2 -0.159 3.804 3.960 0.004 0.000 0.174 23 G HA3 -0.159 3.804 3.960 0.004 0.000 0.174 23 G C -0.287 174.679 174.900 0.110 0.000 1.002 23 G CA -0.581 44.577 45.100 0.097 0.000 0.730 23 G HN 0.398 nan 8.290 nan 0.000 0.497 24 N N 0.285 119.077 118.700 0.154 0.000 2.384 24 N HA 0.837 5.580 4.740 0.004 0.000 0.301 24 N C -0.392 175.220 175.510 0.171 0.000 1.133 24 N CA -0.750 52.367 53.050 0.112 0.000 0.853 24 N CB 1.989 40.497 38.487 0.035 0.000 1.241 24 N HN 0.422 nan 8.380 nan 0.000 0.502 25 L N -2.760 118.514 121.223 0.085 0.000 2.482 25 L HA 0.641 4.983 4.340 0.004 0.000 0.263 25 L C -1.305 175.706 176.870 0.236 0.000 0.957 25 L CA -0.894 54.119 54.840 0.289 0.000 0.836 25 L CB 1.581 43.787 42.059 0.245 0.000 1.324 25 L HN 0.542 nan 8.230 nan 0.000 0.406 26 W N 1.717 123.142 121.300 0.209 0.000 2.367 26 W HA 0.728 5.390 4.660 0.003 0.000 0.369 26 W C -0.541 176.100 176.519 0.203 0.000 1.276 26 W CA -0.815 56.648 57.345 0.196 0.000 1.415 26 W CB 2.290 31.800 29.460 0.083 0.000 1.306 26 W HN 0.416 nan 8.180 nan 0.000 0.669 27 V N 2.202 122.365 119.914 0.415 0.000 2.653 27 V HA 0.298 4.420 4.120 0.004 0.000 0.298 27 V C -1.711 174.502 176.094 0.199 0.000 1.097 27 V CA -0.665 61.818 62.300 0.304 0.000 0.908 27 V CB 1.329 33.343 31.823 0.319 0.000 1.024 27 V HN 0.264 nan 8.190 nan 0.000 0.435 28 V N 8.511 128.534 119.914 0.181 0.000 2.334 28 V HA 0.553 4.675 4.120 0.004 0.000 0.267 28 V C -0.089 176.037 176.094 0.053 0.000 1.040 28 V CA -0.167 62.203 62.300 0.117 0.000 0.866 28 V CB 0.875 32.806 31.823 0.181 0.000 1.019 28 V HN 0.827 nan 8.190 nan 0.000 0.468 29 L N 9.653 130.840 121.223 -0.059 0.000 2.375 29 L HA 0.542 4.884 4.340 0.004 0.000 0.271 29 L C -1.760 175.131 176.870 0.034 0.000 1.107 29 L CA -1.797 52.946 54.840 -0.163 0.000 0.806 29 L CB 1.303 43.255 42.059 -0.179 0.000 1.146 29 L HN 0.464 nan 8.230 nan 0.000 0.447 30 P HA 0.096 nan 4.420 nan 0.000 0.275 30 P C 0.114 177.490 177.300 0.127 0.000 1.270 30 P CA -0.472 62.714 63.100 0.142 0.000 0.791 30 P CB 0.901 32.711 31.700 0.182 0.000 1.089 31 R N 1.025 121.590 120.500 0.109 0.000 2.127 31 R HA -0.209 4.133 4.340 0.004 0.000 0.228 31 R C 2.374 178.778 176.300 0.173 0.000 1.125 31 R CA 2.516 58.677 56.100 0.102 0.000 0.904 31 R CB -1.122 29.225 30.300 0.078 0.000 0.831 31 R HN 0.572 nan 8.270 nan 0.000 0.431 32 E N 0.470 120.759 120.200 0.147 0.000 2.051 32 E HA -0.233 4.119 4.350 0.004 0.000 0.192 32 E C 1.938 178.634 176.600 0.160 0.000 0.991 32 E CA 1.388 57.874 56.400 0.143 0.000 0.799 32 E CB -0.560 29.204 29.700 0.106 0.000 0.748 32 E HN 0.378 nan 8.360 nan 0.000 0.449 33 R N -0.114 120.491 120.500 0.174 0.000 2.328 33 R HA -0.025 4.318 4.340 0.004 0.000 0.207 33 R C 2.058 178.462 176.300 0.172 0.000 1.056 33 R CA 0.727 56.934 56.100 0.179 0.000 1.016 33 R CB -0.465 29.988 30.300 0.255 0.000 0.872 33 R HN 0.189 nan 8.270 nan 0.000 0.471 34 F N 2.083 122.056 119.950 0.038 0.000 2.060 34 F HA -0.211 4.319 4.527 0.004 0.000 0.295 34 F C 2.250 178.063 175.800 0.021 0.000 1.120 34 F CA 1.609 59.608 58.000 -0.001 0.000 1.205 34 F CB -0.355 38.632 39.000 -0.021 0.000 0.986 34 F HN -0.256 nan 8.300 nan 0.000 0.470 35 K N 0.997 121.179 120.400 -0.363 0.000 2.000 35 K HA -0.294 4.028 4.320 0.004 0.000 0.218 35 K C 2.151 178.581 176.600 -0.284 0.000 1.053 35 K CA 2.561 58.575 56.287 -0.456 0.000 0.946 35 K CB -0.927 31.508 32.500 -0.108 0.000 0.723 35 K HN 0.672 nan 8.250 nan 0.000 0.446 36 E N -0.354 119.785 120.200 -0.101 0.000 2.015 36 E HA -0.196 4.156 4.350 0.004 0.000 0.191 36 E C 1.903 178.522 176.600 0.031 0.000 0.991 36 E CA 1.147 57.528 56.400 -0.031 0.000 0.802 36 E CB -0.484 29.216 29.700 0.001 0.000 0.759 36 E HN 0.227 nan 8.360 nan 0.000 0.447 37 E N 0.282 120.535 120.200 0.089 0.000 2.204 37 E HA -0.175 4.178 4.350 0.004 0.000 0.195 37 E C 1.902 178.754 176.600 0.421 0.000 0.990 37 E CA 1.098 57.646 56.400 0.247 0.000 0.821 37 E CB -0.174 29.709 29.700 0.305 0.000 0.750 37 E HN 0.332 nan 8.360 nan 0.000 0.477 38 M N 0.346 120.041 119.600 0.158 0.000 2.175 38 M HA -0.065 4.418 4.480 0.004 0.000 0.264 38 M C 1.978 178.438 176.300 0.266 0.000 1.063 38 M CA 1.530 56.909 55.300 0.132 0.000 1.119 38 M CB -0.170 32.185 32.600 -0.408 0.000 1.377 38 M HN 0.032 nan 8.290 nan 0.000 0.415 39 A N -1.276 121.608 122.820 0.106 0.000 1.898 39 A HA -0.210 4.112 4.320 0.004 0.000 0.216 39 A C 2.043 179.731 177.584 0.173 0.000 1.181 39 A CA 2.004 54.077 52.037 0.059 0.000 0.620 39 A CB -1.299 17.690 19.000 -0.019 0.000 0.819 39 A HN 0.708 nan 8.150 nan 0.000 0.442 40 H N -1.276 117.850 119.070 0.094 0.000 2.394 40 H HA -0.243 4.316 4.556 0.004 0.000 0.297 40 H C 1.596 176.966 175.328 0.069 0.000 1.113 40 H CA 2.325 58.396 56.048 0.038 0.000 1.277 40 H CB -0.451 29.297 29.762 -0.024 0.000 1.370 40 H HN 0.619 nan 8.280 nan 0.000 0.506 41 Y N 0.330 120.743 120.300 0.188 0.000 2.242 41 Y HA -0.123 4.430 4.550 0.004 0.000 0.291 41 Y C 2.772 178.922 175.900 0.417 0.000 1.137 41 Y CA 1.601 59.886 58.100 0.307 0.000 1.181 41 Y CB -0.212 38.458 38.460 0.349 0.000 0.989 41 Y HN 0.202 nan 8.280 nan 0.000 0.527 42 K N 0.552 121.243 120.400 0.485 0.000 2.026 42 K HA -0.190 4.133 4.320 0.004 0.000 0.208 42 K C 2.292 178.993 176.600 0.169 0.000 1.048 42 K CA 1.417 57.909 56.287 0.342 0.000 0.929 42 K CB -0.407 32.036 32.500 -0.095 0.000 0.713 42 K HN 0.196 nan 8.250 nan 0.000 0.439 43 A N 1.063 123.931 122.820 0.079 0.000 1.940 43 A HA -0.189 4.134 4.320 0.004 0.000 0.219 43 A C 2.159 179.739 177.584 -0.006 0.000 1.176 43 A CA 1.831 53.883 52.037 0.025 0.000 0.631 43 A CB -0.570 18.445 19.000 0.026 0.000 0.814 43 A HN 0.544 nan 8.150 nan 0.000 0.446 44 M N -1.625 117.954 119.600 -0.035 0.000 2.358 44 M HA -0.006 4.477 4.480 0.004 0.000 0.264 44 M C 1.241 177.455 176.300 -0.142 0.000 1.064 44 M CA 1.653 56.881 55.300 -0.120 0.000 1.093 44 M CB 0.099 32.600 32.600 -0.165 0.000 1.401 44 M HN 0.629 nan 8.290 nan 0.000 0.440 45 G N -1.253 107.497 108.800 -0.083 0.000 2.276 45 G HA2 -0.137 3.825 3.960 0.004 0.000 0.177 45 G HA3 -0.137 3.825 3.960 0.004 0.000 0.177 45 G C -0.316 174.510 174.900 -0.123 0.000 1.017 45 G CA -0.808 44.216 45.100 -0.126 0.000 0.750 45 G HN 0.334 nan 8.290 nan 0.000 0.506 46 F N 2.986 123.073 119.950 0.229 0.000 2.462 46 F HA 0.258 4.787 4.527 0.004 0.000 0.354 46 F C 1.662 177.722 175.800 0.432 0.000 1.192 46 F CA 0.035 58.221 58.000 0.310 0.000 1.173 46 F CB 0.270 39.487 39.000 0.363 0.000 1.402 46 F HN 0.320 nan 8.300 nan 0.000 0.595 47 N N 2.137 121.135 118.700 0.497 0.000 2.251 47 N HA -0.095 4.648 4.740 0.004 0.000 0.181 47 N C 0.330 176.190 175.510 0.584 0.000 1.019 47 N CA 0.100 53.438 53.050 0.480 0.000 0.862 47 N CB 0.064 38.725 38.487 0.291 0.000 0.992 47 N HN 0.308 nan 8.380 nan 0.000 0.429 48 F N 1.767 121.853 119.950 0.226 0.000 2.404 48 F HA 0.470 4.999 4.527 0.004 0.000 0.339 48 F C -0.674 175.005 175.800 -0.201 0.000 1.105 48 F CA -1.812 56.214 58.000 0.043 0.000 1.087 48 F CB 1.415 40.417 39.000 0.004 0.000 1.143 48 F HN -0.089 nan 8.300 nan 0.000 0.491 49 L N 7.361 128.056 121.223 -0.880 0.000 2.435 49 L HA 0.512 4.854 4.340 0.004 0.000 0.253 49 L C 0.653 176.829 176.870 -1.158 0.000 1.087 49 L CA -0.040 54.166 54.840 -1.058 0.000 0.950 49 L CB 0.041 41.543 42.059 -0.929 0.000 1.304 49 L HN 0.802 nan 8.230 nan 0.000 0.453 50 A N 2.539 124.512 122.820 -1.411 0.000 1.865 50 A HA -0.051 4.271 4.320 0.004 0.000 0.217 50 A C 0.937 178.253 177.584 -0.446 0.000 1.191 50 A CA 1.601 53.025 52.037 -1.022 0.000 0.623 50 A CB -0.225 18.424 19.000 -0.584 0.000 0.826 50 A HN 0.658 nan 8.150 nan 0.000 0.444 51 D N -3.184 116.988 120.400 -0.381 0.000 2.752 51 D HA 0.571 5.213 4.640 0.004 0.000 0.313 51 D C -1.547 174.610 176.300 -0.238 0.000 1.225 51 D CA -0.298 53.567 54.000 -0.225 0.000 0.976 51 D CB 1.639 42.368 40.800 -0.119 0.000 1.443 51 D HN 0.213 nan 8.370 nan 0.000 0.515 52 I N 1.711 122.156 120.570 -0.209 0.000 2.654 52 I HA 0.280 4.453 4.170 0.004 0.000 0.282 52 I C -1.975 173.987 176.117 -0.257 0.000 1.258 52 I CA -0.487 60.616 61.300 -0.328 0.000 1.088 52 I CB 1.186 38.971 38.000 -0.359 0.000 1.316 52 I HN 0.137 nan 8.210 nan 0.000 0.448 53 V N 7.180 126.935 119.914 -0.265 0.000 2.459 53 V HA 0.883 5.006 4.120 0.004 0.000 0.295 53 V C 0.198 176.118 176.094 -0.290 0.000 1.029 53 V CA 0.086 62.269 62.300 -0.195 0.000 0.874 53 V CB 1.665 33.412 31.823 -0.127 0.000 0.985 53 V HN 0.799 nan 8.190 nan 0.000 0.438 54 G N 6.273 114.867 108.800 -0.343 0.000 2.356 54 G HA2 0.626 4.588 3.960 0.004 0.000 0.298 54 G HA3 0.626 4.588 3.960 0.004 0.000 0.298 54 G C -1.370 172.990 174.900 -0.899 0.000 1.145 54 G CA -0.473 44.178 45.100 -0.748 0.000 0.850 54 G HN 0.685 nan 8.290 nan 0.000 0.487 55 L N 1.910 122.709 121.223 -0.707 0.000 2.381 55 L HA 0.391 4.734 4.340 0.004 0.000 0.274 55 L C -0.820 175.859 176.870 -0.318 0.000 0.988 55 L CA -0.686 53.858 54.840 -0.493 0.000 0.824 55 L CB 2.417 44.186 42.059 -0.484 0.000 1.263 55 L HN 0.445 nan 8.230 nan 0.000 0.410 56 D N 1.164 121.481 120.400 -0.138 0.000 2.392 56 D HA 0.249 4.892 4.640 0.004 0.000 0.228 56 D C -0.269 175.925 176.300 -0.176 0.000 1.074 56 D CA -0.130 53.856 54.000 -0.023 0.000 0.838 56 D CB 0.801 41.765 40.800 0.272 0.000 1.067 56 D HN 0.345 nan 8.370 nan 0.000 0.511 57 Y N 3.026 123.262 120.300 -0.107 0.000 2.493 57 Y HA 0.106 4.659 4.550 0.004 0.000 0.275 57 Y C 1.645 177.535 175.900 -0.016 0.000 1.183 57 Y CA -0.299 57.767 58.100 -0.057 0.000 1.258 57 Y CB 0.223 38.614 38.460 -0.115 0.000 1.108 57 Y HN 0.420 nan 8.280 nan 0.000 0.521 58 L N 0.099 121.340 121.223 0.030 0.000 2.021 58 L HA -0.234 4.108 4.340 0.004 0.000 0.215 58 L C 1.607 178.517 176.870 0.066 0.000 1.074 58 L CA 2.167 57.009 54.840 0.004 0.000 0.760 58 L CB -0.888 41.147 42.059 -0.040 0.000 0.889 58 L HN 0.075 nan 8.230 nan 0.000 0.433 59 T N -0.800 113.808 114.554 0.090 0.000 3.273 59 T HA 0.094 4.447 4.350 0.004 0.000 0.254 59 T C -0.484 174.288 174.700 0.121 0.000 1.002 59 T CA -0.180 61.969 62.100 0.081 0.000 0.913 59 T CB -0.741 68.160 68.868 0.055 0.000 1.056 59 T HN 0.163 nan 8.240 nan 0.000 0.576 60 Y N 3.373 123.708 120.300 0.059 0.000 2.316 60 Y HA 0.269 4.821 4.550 0.004 0.000 0.331 60 Y C -1.399 174.527 175.900 0.043 0.000 1.083 60 Y CA -2.458 55.691 58.100 0.082 0.000 1.206 60 Y CB 1.362 39.942 38.460 0.200 0.000 1.195 60 Y HN 0.012 nan 8.280 nan 0.000 0.497 61 P HA -0.164 nan 4.420 nan 0.000 0.215 61 P C -0.544 176.730 177.300 -0.044 0.000 1.157 61 P CA 1.514 64.504 63.100 -0.184 0.000 0.874 61 P CB 0.320 31.835 31.700 -0.308 0.000 0.790 62 D N 0.602 121.034 120.400 0.052 0.000 2.193 62 D HA 0.255 4.897 4.640 0.004 0.000 0.249 62 D C -2.091 174.305 176.300 0.159 0.000 1.034 62 D CA -1.794 52.279 54.000 0.122 0.000 0.902 62 D CB 0.549 41.436 40.800 0.145 0.000 1.182 62 D HN 0.152 nan 8.370 nan 0.000 0.436 63 P HA 0.200 nan 4.420 nan 0.000 0.272 63 P C -0.281 176.946 177.300 -0.121 0.000 1.223 63 P CA -0.423 62.660 63.100 -0.028 0.000 0.784 63 P CB 1.115 32.786 31.700 -0.047 0.000 0.923 64 R N 1.813 122.188 120.500 -0.209 0.000 2.740 64 R HA 0.352 4.694 4.340 0.004 0.000 0.273 64 R C -1.658 174.387 176.300 -0.424 0.000 0.998 64 R CA -2.026 53.835 56.100 -0.399 0.000 0.900 64 R CB -0.298 29.643 30.300 -0.599 0.000 1.223 64 R HN 0.215 nan 8.270 nan 0.000 0.466 65 P HA -0.201 nan 4.420 nan 0.000 0.221 65 P C -0.241 176.874 177.300 -0.309 0.000 1.160 65 P CA 1.673 64.441 63.100 -0.554 0.000 0.933 65 P CB 0.417 31.514 31.700 -1.005 0.000 0.793 66 E N -4.478 115.576 120.200 -0.242 0.000 2.446 66 E HA 0.331 4.683 4.350 0.004 0.000 0.276 66 E C 0.829 177.424 176.600 -0.008 0.000 0.969 66 E CA -0.769 55.597 56.400 -0.055 0.000 0.800 66 E CB 1.013 30.738 29.700 0.040 0.000 1.341 66 E HN -0.239 nan 8.360 nan 0.000 0.460 67 R N 0.721 121.199 120.500 -0.037 0.000 2.091 67 R HA 0.002 4.345 4.340 0.004 0.000 0.238 67 R C -0.127 176.038 176.300 -0.225 0.000 1.136 67 R CA 1.313 57.304 56.100 -0.181 0.000 0.959 67 R CB -0.045 30.030 30.300 -0.375 0.000 0.856 67 R HN 0.332 nan 8.270 nan 0.000 0.437 68 F N -0.806 119.208 119.950 0.106 0.000 2.509 68 F HA 0.688 5.217 4.527 0.004 0.000 0.334 68 F C -0.001 175.836 175.800 0.061 0.000 1.060 68 F CA -0.596 57.437 58.000 0.055 0.000 0.997 68 F CB 2.008 40.983 39.000 -0.040 0.000 1.271 68 F HN 0.075 nan 8.300 nan 0.000 0.488 69 A N 0.422 123.331 122.820 0.147 0.000 2.582 69 A HA 0.687 5.009 4.320 0.004 0.000 0.297 69 A C -2.070 175.390 177.584 -0.207 0.000 1.059 69 A CA -0.660 51.328 52.037 -0.083 0.000 0.705 69 A CB 1.025 19.927 19.000 -0.163 0.000 1.279 69 A HN 0.465 nan 8.150 nan 0.000 0.404 70 V N 1.319 121.080 119.914 -0.255 0.000 2.604 70 V HA 0.689 4.811 4.120 0.004 0.000 0.305 70 V C -0.331 175.592 176.094 -0.286 0.000 1.043 70 V CA -0.692 61.423 62.300 -0.310 0.000 0.888 70 V CB 1.731 33.367 31.823 -0.312 0.000 0.995 70 V HN 0.799 nan 8.190 nan 0.000 0.429 71 V N 4.157 123.880 119.914 -0.318 0.000 2.555 71 V HA 0.560 4.683 4.120 0.004 0.000 0.302 71 V C -1.097 174.805 176.094 -0.321 0.000 1.038 71 V CA -0.716 61.483 62.300 -0.170 0.000 0.887 71 V CB 1.591 33.396 31.823 -0.030 0.000 0.991 71 V HN 0.749 nan 8.190 nan 0.000 0.434 72 Y N 1.430 121.643 120.300 -0.145 0.000 2.509 72 Y HA 0.609 5.161 4.550 0.004 0.000 0.341 72 Y C 0.241 175.897 175.900 -0.406 0.000 1.038 72 Y CA -0.906 57.037 58.100 -0.262 0.000 1.089 72 Y CB 1.712 39.993 38.460 -0.297 0.000 1.241 72 Y HN 0.589 nan 8.280 nan 0.000 0.468 73 E N 2.833 122.786 120.200 -0.411 0.000 2.216 73 E HA 0.508 4.861 4.350 0.004 0.000 0.260 73 E C -1.854 174.263 176.600 -0.805 0.000 0.880 73 E CA -0.407 55.553 56.400 -0.733 0.000 0.765 73 E CB 1.018 30.311 29.700 -0.678 0.000 1.174 73 E HN 0.635 nan 8.360 nan 0.000 0.417 74 L N 3.810 124.459 121.223 -0.957 0.000 2.334 74 L HA 0.677 5.020 4.340 0.004 0.000 0.273 74 L C -0.633 175.998 176.870 -0.399 0.000 1.013 74 L CA -0.966 53.389 54.840 -0.808 0.000 0.816 74 L CB 1.890 43.297 42.059 -1.086 0.000 1.278 74 L HN 0.331 nan 8.230 nan 0.000 0.431 75 V N 0.234 120.161 119.914 0.022 0.000 3.159 75 V HA 0.450 4.573 4.120 0.004 0.000 0.308 75 V C -0.612 175.823 176.094 0.568 0.000 1.190 75 V CA -0.650 61.852 62.300 0.337 0.000 1.037 75 V CB 2.246 34.236 31.823 0.278 0.000 1.060 75 V HN 0.695 nan 8.190 nan 0.000 0.437 76 S N 2.254 118.177 115.700 0.372 0.000 2.542 76 S HA 0.517 4.989 4.470 0.004 0.000 0.245 76 S C -0.428 174.263 174.600 0.152 0.000 1.325 76 S CA -0.430 57.891 58.200 0.201 0.000 1.176 76 S CB 0.271 63.485 63.200 0.024 0.000 1.045 76 S HN 0.541 nan 8.310 nan 0.000 0.481 77 L N 4.090 125.400 121.223 0.144 0.000 2.601 77 L HA 0.085 4.428 4.340 0.004 0.000 0.277 77 L C -1.733 175.192 176.870 0.092 0.000 1.219 77 L CA -0.811 54.069 54.840 0.067 0.000 0.915 77 L CB 0.254 42.289 42.059 -0.039 0.000 1.160 77 L HN 0.348 nan 8.230 nan 0.000 0.494 78 P HA 0.073 nan 4.420 nan 0.000 0.259 78 P C 0.658 178.001 177.300 0.071 0.000 1.480 78 P CA 0.282 63.419 63.100 0.062 0.000 0.842 78 P CB 0.332 32.056 31.700 0.041 0.000 1.513 79 G N -2.427 106.441 108.800 0.114 0.000 4.773 79 G HA2 0.113 4.075 3.960 0.004 0.000 0.269 79 G HA3 0.113 4.075 3.960 0.004 0.000 0.269 79 G C -0.375 174.728 174.900 0.340 0.000 0.992 79 G CA -0.172 45.018 45.100 0.150 0.000 0.775 79 G HN 0.230 nan 8.290 nan 0.000 0.471 80 W N -0.117 121.169 121.300 -0.022 0.000 4.121 80 W HA 0.304 4.966 4.660 0.004 0.000 0.631 80 W C 0.727 177.236 176.519 -0.016 0.000 3.085 80 W CA -0.359 56.975 57.345 -0.018 0.000 1.070 80 W CB 0.394 29.846 29.460 -0.013 0.000 2.471 80 W HN -0.172 nan 8.180 nan 0.000 0.477 81 K N 0.892 121.142 120.400 -0.250 0.000 1.983 81 K HA -0.173 4.150 4.320 0.004 0.000 0.225 81 K C 1.020 177.543 176.600 -0.127 0.000 1.030 81 K CA 2.470 58.574 56.287 -0.306 0.000 1.027 81 K CB -1.111 31.290 32.500 -0.164 0.000 0.757 81 K HN 0.475 nan 8.250 nan 0.000 0.444 82 D N -1.366 119.006 120.400 -0.048 0.000 2.473 82 D HA 0.051 4.693 4.640 0.004 0.000 0.242 82 D C 0.729 177.026 176.300 -0.005 0.000 1.106 82 D CA 0.083 54.062 54.000 -0.035 0.000 0.854 82 D CB -0.825 39.947 40.800 -0.046 0.000 1.192 82 D HN 0.205 nan 8.370 nan 0.000 0.503 83 G N 2.328 111.142 108.800 0.023 0.000 2.927 83 G HA2 -0.169 3.793 3.960 0.004 0.000 0.302 83 G HA3 -0.169 3.793 3.960 0.004 0.000 0.302 83 G C 0.498 175.409 174.900 0.019 0.000 0.283 83 G CA 0.968 46.087 45.100 0.031 0.000 1.200 83 G HN 0.324 nan 8.290 nan 0.000 0.197 84 D N 1.005 121.401 120.400 -0.007 0.000 2.240 84 D HA 0.249 4.891 4.640 0.004 0.000 0.206 84 D C 1.805 178.119 176.300 0.025 0.000 0.963 84 D CA 0.914 54.913 54.000 -0.001 0.000 0.863 84 D CB -0.120 40.666 40.800 -0.022 0.000 0.973 84 D HN 1.487 nan 8.370 nan 0.000 0.501 85 G N -0.353 108.475 108.800 0.047 0.000 2.151 85 G HA2 -0.193 3.769 3.960 0.004 0.000 0.156 85 G HA3 -0.193 3.769 3.960 0.004 0.000 0.156 85 G C -0.044 174.919 174.900 0.106 0.000 1.017 85 G CA -0.074 45.072 45.100 0.077 0.000 0.686 85 G HN 0.319 nan 8.290 nan 0.000 0.503 86 S N -0.042 115.739 115.700 0.135 0.000 2.549 86 S HA 0.625 5.098 4.470 0.004 0.000 0.283 86 S C 0.516 175.340 174.600 0.374 0.000 1.320 86 S CA 0.167 58.502 58.200 0.226 0.000 1.058 86 S CB 1.722 65.067 63.200 0.242 0.000 0.882 86 S HN 0.734 nan 8.310 nan 0.000 0.498 87 R N 1.404 122.062 120.500 0.262 0.000 2.739 87 R HA 0.694 5.036 4.340 0.004 0.000 0.271 87 R C -1.668 174.753 176.300 0.203 0.000 1.010 87 R CA -0.630 55.573 56.100 0.171 0.000 0.897 87 R CB 1.214 31.513 30.300 -0.001 0.000 1.236 87 R HN 0.626 nan 8.270 nan 0.000 0.466 88 F N -0.516 119.160 119.950 -0.456 0.000 3.132 88 F HA 0.512 5.042 4.527 0.004 0.000 0.331 88 F C -2.379 172.951 175.800 -0.782 0.000 1.108 88 F CA -1.646 56.047 58.000 -0.511 0.000 0.858 88 F CB 0.540 39.380 39.000 -0.265 0.000 1.420 88 F HN 0.285 nan 8.300 nan 0.000 0.454 89 F N 1.427 120.955 119.950 -0.704 0.000 2.522 89 F HA 0.739 5.268 4.527 0.004 0.000 0.324 89 F C -0.225 175.189 175.800 -0.644 0.000 1.077 89 F CA -1.238 56.276 58.000 -0.810 0.000 0.944 89 F CB 2.105 40.460 39.000 -1.076 0.000 1.175 89 F HN 0.571 nan 8.300 nan 0.000 0.468 90 V N 4.368 124.093 119.914 -0.315 0.000 2.531 90 V HA 0.702 4.824 4.120 0.004 0.000 0.301 90 V C -1.031 175.091 176.094 0.047 0.000 1.034 90 V CA -0.466 61.751 62.300 -0.139 0.000 0.865 90 V CB 1.591 33.221 31.823 -0.322 0.000 0.995 90 V HN 0.914 nan 8.190 nan 0.000 0.424 91 R N 5.462 126.009 120.500 0.079 0.000 2.803 91 R HA 0.931 5.274 4.340 0.004 0.000 0.276 91 R C -1.782 174.430 176.300 -0.146 0.000 0.978 91 R CA -0.469 55.620 56.100 -0.018 0.000 0.939 91 R CB 2.430 32.721 30.300 -0.015 0.000 1.179 91 R HN 1.098 nan 8.270 nan 0.000 0.472 92 V N -0.165 119.591 119.914 -0.262 0.000 2.733 92 V HA 0.479 4.602 4.120 0.004 0.000 0.306 92 V C -1.178 174.734 176.094 -0.304 0.000 1.084 92 V CA -1.168 60.982 62.300 -0.251 0.000 0.905 92 V CB 1.024 32.681 31.823 -0.276 0.000 1.010 92 V HN 0.729 nan 8.190 nan 0.000 0.424 93 Y N 2.481 122.747 120.300 -0.057 0.000 2.300 93 Y HA 0.746 5.298 4.550 0.004 0.000 0.328 93 Y C 0.440 176.322 175.900 -0.030 0.000 1.270 93 Y CA -0.529 57.548 58.100 -0.038 0.000 1.352 93 Y CB 1.555 39.982 38.460 -0.056 0.000 1.286 93 Y HN 0.565 nan 8.280 nan 0.000 0.536 94 V N 3.191 123.202 119.914 0.162 0.000 2.668 94 V HA 0.310 4.432 4.120 0.004 0.000 0.304 94 V C -2.430 173.760 176.094 0.161 0.000 1.071 94 V CA -2.433 59.923 62.300 0.094 0.000 0.894 94 V CB 1.945 33.773 31.823 0.008 0.000 1.008 94 V HN 0.554 nan 8.190 nan 0.000 0.425 95 P HA -0.036 nan 4.420 nan 0.000 0.266 95 P C 0.765 178.183 177.300 0.196 0.000 1.180 95 P CA 0.522 63.689 63.100 0.112 0.000 0.765 95 P CB 0.894 32.634 31.700 0.066 0.000 0.806 96 E N 2.451 122.765 120.200 0.191 0.000 2.076 96 E HA -0.162 4.191 4.350 0.004 0.000 0.190 96 E C 1.067 177.781 176.600 0.189 0.000 0.979 96 E CA 0.646 57.220 56.400 0.290 0.000 0.807 96 E CB 0.044 29.834 29.700 0.150 0.000 0.761 96 E HN 0.485 nan 8.360 nan 0.000 0.454 97 E N 0.970 121.235 120.200 0.108 0.000 2.365 97 E HA -0.068 4.284 4.350 0.004 0.000 0.188 97 E C -0.677 175.953 176.600 0.050 0.000 1.102 97 E CA 0.486 56.928 56.400 0.071 0.000 0.927 97 E CB 0.029 29.760 29.700 0.052 0.000 1.073 97 E HN 0.121 nan 8.360 nan 0.000 0.467 98 D N 0.484 120.911 120.400 0.045 0.000 3.171 98 D HA 0.058 4.701 4.640 0.004 0.000 0.240 98 D C -2.415 173.876 176.300 -0.015 0.000 1.432 98 D CA -0.758 53.251 54.000 0.016 0.000 0.892 98 D CB 0.763 41.576 40.800 0.022 0.000 1.499 98 D HN -0.139 nan 8.370 nan 0.000 0.597 99 P HA -0.013 nan 4.420 nan 0.000 0.269 99 P C -0.033 177.159 177.300 -0.181 0.000 1.461 99 P CA 0.009 63.012 63.100 -0.161 0.000 0.809 99 P CB -0.431 31.130 31.700 -0.233 0.000 1.503 100 R N 0.861 121.289 120.500 -0.120 0.000 2.428 100 R HA 0.564 4.906 4.340 0.004 0.000 0.294 100 R C -1.530 174.680 176.300 -0.150 0.000 1.000 100 R CA -0.731 55.293 56.100 -0.126 0.000 0.960 100 R CB 0.785 31.055 30.300 -0.049 0.000 1.076 100 R HN -0.025 nan 8.270 nan 0.000 0.475 101 L N 5.090 126.193 121.223 -0.200 0.000 2.737 101 L HA 0.370 4.712 4.340 0.004 0.000 0.261 101 L C -2.598 174.285 176.870 0.021 0.000 0.949 101 L CA -1.622 53.129 54.840 -0.149 0.000 0.952 101 L CB 2.299 44.157 42.059 -0.336 0.000 1.337 101 L HN 0.658 nan 8.230 nan 0.000 0.430 102 P HA 0.027 nan 4.420 nan 0.000 0.265 102 P C -0.310 177.257 177.300 0.445 0.000 1.187 102 P CA 0.203 63.471 63.100 0.279 0.000 0.766 102 P CB 0.470 32.316 31.700 0.243 0.000 0.820 103 T N -0.149 114.636 114.554 0.386 0.000 2.849 103 T HA 0.262 4.615 4.350 0.004 0.000 0.284 103 T C 0.924 175.779 174.700 0.258 0.000 1.004 103 T CA -0.474 61.867 62.100 0.402 0.000 1.021 103 T CB 0.263 69.323 68.868 0.320 0.000 1.013 103 T HN 0.243 nan 8.240 nan 0.000 0.527 104 V N 0.783 120.851 119.914 0.256 0.000 3.214 104 V HA 0.285 4.407 4.120 0.004 0.000 0.330 104 V C 1.729 177.932 176.094 0.183 0.000 1.403 104 V CA 0.311 62.732 62.300 0.202 0.000 1.143 104 V CB -0.982 31.041 31.823 0.333 0.000 1.098 104 V HN 0.919 nan 8.190 nan 0.000 0.463 105 T N 1.062 115.711 114.554 0.160 0.000 2.897 105 T HA -0.154 4.199 4.350 0.004 0.000 0.271 105 T C 1.377 176.094 174.700 0.028 0.000 1.084 105 T CA 1.988 64.156 62.100 0.113 0.000 1.123 105 T CB -0.373 68.555 68.868 0.100 0.000 0.865 105 T HN 0.634 nan 8.240 nan 0.000 0.496 106 D N 1.465 121.863 120.400 -0.003 0.000 2.104 106 D HA -0.048 4.594 4.640 0.004 0.000 0.194 106 D C 2.047 178.258 176.300 -0.149 0.000 0.994 106 D CA 1.028 54.989 54.000 -0.065 0.000 0.830 106 D CB -0.249 40.507 40.800 -0.073 0.000 0.959 106 D HN 0.390 nan 8.370 nan 0.000 0.452 107 L N -1.844 119.236 121.223 -0.239 0.000 2.200 107 L HA 0.122 4.465 4.340 0.004 0.000 0.200 107 L C 0.875 177.323 176.870 -0.703 0.000 1.072 107 L CA 0.353 54.822 54.840 -0.619 0.000 0.787 107 L CB -0.028 41.392 42.059 -1.065 0.000 0.957 107 L HN -0.029 nan 8.230 nan 0.000 0.459 108 W N -0.075 121.229 121.300 0.006 0.000 2.666 108 W HA 0.421 5.084 4.660 0.005 0.000 0.334 108 W C 0.821 177.342 176.519 0.004 0.000 1.051 108 W CA -0.689 56.661 57.345 0.008 0.000 1.224 108 W CB 1.420 30.879 29.460 -0.003 0.000 1.405 108 W HN -0.077 nan 8.180 nan 0.000 0.513 109 G N 0.245 109.164 108.800 0.198 0.000 2.494 109 G HA2 -0.189 3.773 3.960 0.004 0.000 0.216 109 G HA3 -0.189 3.773 3.960 0.004 0.000 0.216 109 G C 1.528 176.478 174.900 0.082 0.000 1.140 109 G CA 1.037 46.195 45.100 0.096 0.000 0.801 109 G HN 0.445 nan 8.290 nan 0.000 0.536 110 S N 1.425 117.191 115.700 0.110 0.000 2.399 110 S HA 0.067 4.540 4.470 0.004 0.000 0.231 110 S C 2.513 177.146 174.600 0.055 0.000 1.022 110 S CA 1.334 59.563 58.200 0.048 0.000 0.983 110 S CB -0.490 62.733 63.200 0.039 0.000 0.803 110 S HN 0.546 nan 8.310 nan 0.000 0.480 111 A N 2.224 125.108 122.820 0.107 0.000 2.234 111 A HA -0.126 4.196 4.320 0.004 0.000 0.216 111 A C 1.922 179.568 177.584 0.103 0.000 1.167 111 A CA 1.607 53.703 52.037 0.097 0.000 0.698 111 A CB -1.150 17.965 19.000 0.191 0.000 0.779 111 A HN 0.677 nan 8.150 nan 0.000 0.475 112 N N -0.257 118.544 118.700 0.169 0.000 2.025 112 N HA -0.152 4.590 4.740 0.004 0.000 0.194 112 N C 1.309 177.058 175.510 0.399 0.000 1.069 112 N CA 1.901 55.158 53.050 0.345 0.000 0.855 112 N CB -0.566 38.059 38.487 0.229 0.000 1.054 112 N HN 0.237 nan 8.380 nan 0.000 0.427 113 F N 0.935 120.923 119.950 0.064 0.000 2.095 113 F HA -0.052 4.478 4.527 0.004 0.000 0.298 113 F C 2.328 178.102 175.800 -0.044 0.000 1.104 113 F CA 0.666 58.679 58.000 0.021 0.000 1.232 113 F CB -1.041 37.970 39.000 0.019 0.000 0.987 113 F HN 0.111 nan 8.300 nan 0.000 0.475 114 L N -0.342 120.968 121.223 0.145 0.000 2.013 114 L HA -0.257 4.086 4.340 0.004 0.000 0.212 114 L C 2.394 179.182 176.870 -0.136 0.000 1.073 114 L CA 1.646 56.484 54.840 -0.003 0.000 0.753 114 L CB -0.659 41.378 42.059 -0.038 0.000 0.890 114 L HN 0.167 nan 8.230 nan 0.000 0.432 115 E N -0.425 119.596 120.200 -0.299 0.000 2.153 115 E HA -0.209 4.144 4.350 0.004 0.000 0.194 115 E C 2.340 178.625 176.600 -0.524 0.000 0.988 115 E CA 0.828 56.778 56.400 -0.750 0.000 0.811 115 E CB -0.003 28.947 29.700 -1.249 0.000 0.746 115 E HN 0.448 nan 8.360 nan 0.000 0.466 116 R N 0.732 121.024 120.500 -0.348 0.000 2.081 116 R HA -0.142 4.200 4.340 0.004 0.000 0.235 116 R C 2.403 178.723 176.300 0.033 0.000 1.131 116 R CA 1.260 57.268 56.100 -0.153 0.000 0.960 116 R CB -0.207 30.032 30.300 -0.101 0.000 0.856 116 R HN 0.217 nan 8.270 nan 0.000 0.436 117 E N 0.767 120.965 120.200 -0.002 0.000 2.077 117 E HA -0.161 4.192 4.350 0.004 0.000 0.193 117 E C 1.836 178.507 176.600 0.118 0.000 0.989 117 E CA 1.213 57.636 56.400 0.038 0.000 0.800 117 E CB 0.148 29.860 29.700 0.020 0.000 0.746 117 E HN 0.089 nan 8.360 nan 0.000 0.452 118 V N 0.727 120.726 119.914 0.142 0.000 2.720 118 V HA -0.235 3.888 4.120 0.004 0.000 0.256 118 V C 1.961 178.254 176.094 0.332 0.000 1.082 118 V CA 1.914 64.369 62.300 0.258 0.000 1.101 118 V CB -0.648 31.292 31.823 0.195 0.000 0.693 118 V HN 0.439 nan 8.190 nan 0.000 0.479 119 Y N 0.441 120.845 120.300 0.174 0.000 2.397 119 Y HA -0.018 4.535 4.550 0.004 0.000 0.292 119 Y C 2.218 178.173 175.900 0.091 0.000 1.115 119 Y CA 1.478 59.653 58.100 0.126 0.000 1.208 119 Y CB -0.069 38.484 38.460 0.156 0.000 1.046 119 Y HN 0.280 nan 8.280 nan 0.000 0.552 120 D N 0.581 121.000 120.400 0.031 0.000 2.078 120 D HA -0.174 4.468 4.640 0.004 0.000 0.193 120 D C 1.946 178.174 176.300 -0.121 0.000 0.990 120 D CA 2.113 56.059 54.000 -0.090 0.000 0.827 120 D CB -0.264 40.524 40.800 -0.021 0.000 0.975 120 D HN 0.468 nan 8.370 nan 0.000 0.451 121 L N -1.256 119.890 121.223 -0.127 0.000 2.179 121 L HA 0.066 4.408 4.340 0.004 0.000 0.208 121 L C 0.433 176.952 176.870 -0.584 0.000 1.096 121 L CA 0.235 54.864 54.840 -0.351 0.000 0.779 121 L CB -0.172 41.657 42.059 -0.383 0.000 0.922 121 L HN -0.080 nan 8.230 nan 0.000 0.443 122 F N -1.308 118.559 119.950 -0.139 0.000 2.556 122 F HA 0.489 5.018 4.527 0.004 0.000 0.327 122 F C 1.184 176.656 175.800 -0.546 0.000 1.059 122 F CA -0.996 56.851 58.000 -0.255 0.000 0.953 122 F CB 0.937 39.800 39.000 -0.229 0.000 1.227 122 F HN -0.317 nan 8.300 nan 0.000 0.478 123 G N 1.329 109.706 108.800 -0.704 0.000 3.332 123 G HA2 0.219 4.182 3.960 0.004 0.000 0.242 123 G HA3 0.219 4.182 3.960 0.004 0.000 0.242 123 G C 0.138 174.696 174.900 -0.570 0.000 1.276 123 G CA -0.045 44.377 45.100 -1.129 0.000 0.988 123 G HN 0.417 nan 8.290 nan 0.000 0.517 124 I N 1.349 121.700 120.570 -0.364 0.000 2.396 124 I HA 0.133 4.305 4.170 0.004 0.000 0.289 124 I C 0.244 176.314 176.117 -0.078 0.000 1.056 124 I CA -0.609 60.510 61.300 -0.302 0.000 1.365 124 I CB 1.386 39.144 38.000 -0.404 0.000 1.407 124 I HN -0.238 nan 8.210 nan 0.000 0.509 125 V N 6.701 126.532 119.914 -0.139 0.000 2.834 125 V HA 0.242 4.365 4.120 0.004 0.000 0.301 125 V C -0.328 175.568 176.094 -0.330 0.000 1.066 125 V CA -0.248 62.019 62.300 -0.055 0.000 1.052 125 V CB 1.026 32.840 31.823 -0.015 0.000 1.021 125 V HN 0.389 nan 8.190 nan 0.000 0.480 126 F N 1.189 121.118 119.950 -0.035 0.000 2.513 126 F HA 0.350 4.879 4.527 0.004 0.000 0.358 126 F C 0.591 176.416 175.800 0.042 0.000 1.118 126 F CA -0.643 57.365 58.000 0.012 0.000 1.037 126 F CB 1.259 40.247 39.000 -0.019 0.000 1.276 126 F HN 0.426 nan 8.300 nan 0.000 0.446 127 E N 2.837 123.140 120.200 0.171 0.000 2.311 127 E HA 0.187 4.539 4.350 0.004 0.000 0.247 127 E C 1.034 177.724 176.600 0.151 0.000 1.215 127 E CA 0.648 57.124 56.400 0.128 0.000 0.957 127 E CB 0.272 30.030 29.700 0.097 0.000 1.020 127 E HN 0.988 nan 8.360 nan 0.000 0.461 128 G N 3.079 111.959 108.800 0.134 0.000 2.135 128 G HA2 -0.224 3.739 3.960 0.004 0.000 0.183 128 G HA3 -0.224 3.739 3.960 0.004 0.000 0.183 128 G C 0.078 175.053 174.900 0.126 0.000 1.004 128 G CA -0.193 44.971 45.100 0.107 0.000 0.677 128 G HN 0.702 nan 8.290 nan 0.000 0.512 129 H N 1.180 120.283 119.070 0.056 0.000 2.646 129 H HA 0.290 4.848 4.556 0.004 0.000 0.325 129 H C -0.562 174.768 175.328 0.004 0.000 1.075 129 H CA -0.748 55.315 56.048 0.026 0.000 1.421 129 H CB 1.399 31.164 29.762 0.004 0.000 1.461 129 H HN 0.011 nan 8.280 nan 0.000 0.525 130 P HA -0.225 nan 4.420 nan 0.000 0.225 130 P C -0.542 176.663 177.300 -0.158 0.000 1.154 130 P CA 1.856 64.786 63.100 -0.283 0.000 0.933 130 P CB 0.184 31.657 31.700 -0.378 0.000 0.790 131 D N -2.985 117.333 120.400 -0.137 0.000 2.312 131 D HA 0.046 4.689 4.640 0.004 0.000 0.229 131 D C -0.648 175.747 176.300 0.158 0.000 1.337 131 D CA -0.244 53.773 54.000 0.028 0.000 0.964 131 D CB -0.361 40.443 40.800 0.006 0.000 1.456 131 D HN 0.010 nan 8.370 nan 0.000 0.547 132 L N 2.320 123.598 121.223 0.093 0.000 2.574 132 L HA 0.165 4.507 4.340 0.004 0.000 0.281 132 L C 0.420 177.223 176.870 -0.112 0.000 1.212 132 L CA 0.429 55.181 54.840 -0.148 0.000 1.082 132 L CB -0.257 41.487 42.059 -0.525 0.000 1.362 132 L HN 0.123 nan 8.230 nan 0.000 0.451 133 R N 2.584 123.097 120.500 0.022 0.000 2.562 133 R HA 0.309 4.652 4.340 0.004 0.000 0.298 133 R C -0.265 176.112 176.300 0.128 0.000 0.961 133 R CA -1.110 55.041 56.100 0.085 0.000 0.881 133 R CB 2.115 32.442 30.300 0.046 0.000 1.159 133 R HN 0.240 nan 8.270 nan 0.000 0.450 134 K N 2.064 122.564 120.400 0.167 0.000 2.548 134 K HA -0.142 4.180 4.320 0.004 0.000 0.277 134 K C 0.602 177.205 176.600 0.004 0.000 1.001 134 K CA 0.521 56.863 56.287 0.091 0.000 1.102 134 K CB 0.369 32.891 32.500 0.036 0.000 0.848 134 K HN 0.544 nan 8.250 nan 0.000 0.487 135 I N 3.696 124.247 120.570 -0.032 0.000 2.899 135 I HA -0.140 4.032 4.170 0.004 0.000 0.257 135 I C 1.506 177.567 176.117 -0.094 0.000 1.115 135 I CA 0.582 61.815 61.300 -0.112 0.000 1.451 135 I CB 0.072 37.967 38.000 -0.174 0.000 1.251 135 I HN 0.664 nan 8.210 nan 0.000 0.456 136 L N -0.079 121.101 121.223 -0.072 0.000 2.433 136 L HA 0.074 4.417 4.340 0.004 0.000 0.200 136 L C 1.180 178.015 176.870 -0.059 0.000 1.059 136 L CA 0.249 55.051 54.840 -0.063 0.000 0.835 136 L CB 0.042 42.067 42.059 -0.056 0.000 1.076 136 L HN 0.256 nan 8.230 nan 0.000 0.481 137 T N -0.455 114.057 114.554 -0.071 0.000 2.919 137 T HA 0.228 4.581 4.350 0.004 0.000 0.302 137 T C -2.315 172.350 174.700 -0.059 0.000 1.031 137 T CA -1.558 60.497 62.100 -0.075 0.000 1.127 137 T CB 0.561 69.359 68.868 -0.116 0.000 0.952 137 T HN -0.090 nan 8.240 nan 0.000 0.540 138 P HA 0.004 nan 4.420 nan 0.000 0.268 138 P C 0.733 178.009 177.300 -0.038 0.000 1.189 138 P CA 0.068 63.147 63.100 -0.036 0.000 0.771 138 P CB 0.554 32.237 31.700 -0.028 0.000 0.822 139 E N 1.858 122.042 120.200 -0.027 0.000 2.118 139 E HA -0.209 4.144 4.350 0.004 0.000 0.195 139 E C 0.851 177.434 176.600 -0.028 0.000 0.992 139 E CA 1.747 58.133 56.400 -0.023 0.000 0.804 139 E CB -0.471 29.222 29.700 -0.012 0.000 0.741 139 E HN 0.496 nan 8.360 nan 0.000 0.458 140 D N 0.041 120.425 120.400 -0.027 0.000 2.587 140 D HA 0.005 4.648 4.640 0.004 0.000 0.233 140 D C -0.178 176.102 176.300 -0.033 0.000 1.213 140 D CA -0.392 53.593 54.000 -0.026 0.000 0.827 140 D CB -0.368 40.422 40.800 -0.017 0.000 1.006 140 D HN 0.142 nan 8.370 nan 0.000 0.490 141 L N 1.321 122.513 121.223 -0.052 0.000 2.281 141 L HA 0.232 4.575 4.340 0.004 0.000 0.285 141 L C 0.000 176.813 176.870 -0.095 0.000 1.074 141 L CA -0.413 54.391 54.840 -0.059 0.000 0.817 141 L CB 1.229 43.237 42.059 -0.085 0.000 1.168 141 L HN -0.149 nan 8.230 nan 0.000 0.434 142 E N 4.522 124.695 120.200 -0.044 0.000 1.932 142 E HA 0.541 4.894 4.350 0.004 0.000 0.275 142 E C 0.277 176.824 176.600 -0.088 0.000 1.159 142 E CA 0.784 57.150 56.400 -0.056 0.000 0.905 142 E CB -0.227 29.474 29.700 0.001 0.000 1.059 142 E HN 0.899 nan 8.360 nan 0.000 0.400 143 G N 3.811 112.417 108.800 -0.323 0.000 2.447 143 G HA2 -0.142 3.820 3.960 0.004 0.000 0.220 143 G HA3 -0.142 3.820 3.960 0.004 0.000 0.220 143 G C -1.216 173.137 174.900 -0.910 0.000 1.261 143 G CA -0.623 44.153 45.100 -0.541 0.000 1.000 143 G HN 0.567 nan 8.290 nan 0.000 0.515 144 H N 1.089 119.902 119.070 -0.428 0.000 2.866 144 H HA 0.332 4.891 4.556 0.004 0.000 0.287 144 H C -1.774 173.102 175.328 -0.752 0.000 1.106 144 H CA -0.970 54.768 56.048 -0.517 0.000 1.396 144 H CB 1.986 31.539 29.762 -0.348 0.000 1.469 144 H HN 0.326 nan 8.280 nan 0.000 0.500 145 P HA -0.174 nan 4.420 nan 0.000 0.216 145 P C 1.477 178.542 177.300 -0.392 0.000 1.150 145 P CA 0.519 63.072 63.100 -0.912 0.000 0.837 145 P CB 0.754 32.142 31.700 -0.520 0.000 0.786 146 L N -0.322 120.593 121.223 -0.515 0.000 2.552 146 L HA 0.031 4.373 4.340 0.004 0.000 0.227 146 L C 1.522 178.124 176.870 -0.447 0.000 1.146 146 L CA 0.586 55.089 54.840 -0.562 0.000 0.858 146 L CB -1.182 40.298 42.059 -0.965 0.000 0.969 146 L HN 0.053 nan 8.230 nan 0.000 0.451 147 R N -0.764 119.569 120.500 -0.278 0.000 2.531 147 R HA 0.152 4.495 4.340 0.004 0.000 0.273 147 R C 0.807 177.180 176.300 0.122 0.000 1.070 147 R CA -0.737 55.409 56.100 0.076 0.000 1.112 147 R CB 0.688 31.166 30.300 0.298 0.000 1.049 147 R HN -0.212 nan 8.270 nan 0.000 0.508 148 K N 1.337 121.818 120.400 0.135 0.000 2.063 148 K HA -0.152 4.171 4.320 0.004 0.000 0.208 148 K C 1.145 177.804 176.600 0.098 0.000 1.048 148 K CA 2.019 58.365 56.287 0.097 0.000 0.928 148 K CB -0.390 32.152 32.500 0.071 0.000 0.713 148 K HN 0.796 nan 8.250 nan 0.000 0.442 149 D N -1.211 119.258 120.400 0.114 0.000 2.338 149 D HA -0.135 4.507 4.640 0.004 0.000 0.239 149 D C -0.030 176.351 176.300 0.135 0.000 1.095 149 D CA -0.165 53.897 54.000 0.103 0.000 0.888 149 D CB -0.724 40.132 40.800 0.094 0.000 0.899 149 D HN 0.127 nan 8.370 nan 0.000 0.525 150 Y N 1.500 121.810 120.300 0.018 0.000 2.328 150 Y HA 0.428 4.981 4.550 0.004 0.000 0.337 150 Y C -2.415 173.478 175.900 -0.011 0.000 0.966 150 Y CA -2.533 55.566 58.100 -0.001 0.000 1.136 150 Y CB 1.359 39.810 38.460 -0.016 0.000 1.170 150 Y HN -0.220 nan 8.280 nan 0.000 0.470 151 P HA 0.021 nan 4.420 nan 0.000 0.271 151 P C 0.409 177.623 177.300 -0.143 0.000 1.218 151 P CA -0.296 62.671 63.100 -0.221 0.000 0.780 151 P CB 1.067 32.601 31.700 -0.278 0.000 0.901 152 L N 2.219 123.420 121.223 -0.038 0.000 2.141 152 L HA 0.151 4.494 4.340 0.004 0.000 0.209 152 L C 1.014 177.872 176.870 -0.021 0.000 1.094 152 L CA 1.884 56.728 54.840 0.007 0.000 0.763 152 L CB -1.231 40.838 42.059 0.016 0.000 0.908 152 L HN 0.733 nan 8.230 nan 0.000 0.437 153 G N 1.017 109.781 108.800 -0.060 0.000 2.531 153 G HA2 -0.223 3.739 3.960 0.004 0.000 0.283 153 G HA3 -0.223 3.739 3.960 0.004 0.000 0.283 153 G C -0.308 174.574 174.900 -0.029 0.000 1.068 153 G CA 0.302 45.366 45.100 -0.060 0.000 1.273 153 G HN 0.559 nan 8.290 nan 0.000 0.532 154 E N 0.650 120.838 120.200 -0.021 0.000 2.202 154 E HA 0.641 4.993 4.350 0.004 0.000 0.272 154 E C -0.024 176.570 176.600 -0.009 0.000 0.951 154 E CA -0.842 55.553 56.400 -0.009 0.000 0.813 154 E CB 1.649 31.352 29.700 0.005 0.000 1.151 154 E HN 0.177 nan 8.360 nan 0.000 0.398 155 T N 2.780 117.328 114.554 -0.011 0.000 2.875 155 T HA 0.325 4.678 4.350 0.004 0.000 0.284 155 T C -2.309 172.393 174.700 0.003 0.000 0.995 155 T CA -1.520 60.571 62.100 -0.015 0.000 1.060 155 T CB 0.960 69.812 68.868 -0.027 0.000 0.967 155 T HN 0.232 nan 8.240 nan 0.000 0.476 156 P HA 0.182 nan 4.420 nan 0.000 0.271 156 P C 0.074 177.406 177.300 0.052 0.000 1.220 156 P CA -0.359 62.786 63.100 0.075 0.000 0.768 156 P CB 0.172 31.926 31.700 0.090 0.000 0.848 157 T N 2.159 116.752 114.554 0.065 0.000 2.907 157 T HA 0.478 4.830 4.350 0.004 0.000 0.298 157 T C -0.159 174.552 174.700 0.018 0.000 1.017 157 T CA -0.580 61.508 62.100 -0.020 0.000 1.118 157 T CB 0.049 68.881 68.868 -0.060 0.000 0.948 157 T HN 0.139 nan 8.240 nan 0.000 0.531 158 L N 2.827 123.903 121.223 -0.246 0.000 2.342 158 L HA 0.755 5.097 4.340 0.004 0.000 0.271 158 L C -0.781 175.798 176.870 -0.486 0.000 1.008 158 L CA -1.061 53.699 54.840 -0.133 0.000 0.818 158 L CB 1.545 43.560 42.059 -0.072 0.000 1.296 158 L HN 0.641 nan 8.230 nan 0.000 0.427 159 F N -0.527 119.443 119.950 0.033 0.000 2.849 159 F HA 0.590 5.120 4.527 0.004 0.000 0.341 159 F C 0.188 176.003 175.800 0.025 0.000 1.185 159 F CA -1.070 56.941 58.000 0.018 0.000 1.007 159 F CB 0.869 39.874 39.000 0.008 0.000 1.454 159 F HN 0.240 nan 8.300 nan 0.000 0.518 160 R N 0.417 121.055 120.500 0.229 0.000 2.637 160 R HA 0.335 4.677 4.340 0.004 0.000 0.269 160 R C -0.404 175.965 176.300 0.116 0.000 1.089 160 R CA -0.212 55.964 56.100 0.126 0.000 1.177 160 R CB 0.131 30.486 30.300 0.092 0.000 1.091 160 R HN 0.523 nan 8.270 nan 0.000 0.540 161 E N -0.042 120.206 120.200 0.081 0.000 3.070 161 E HA -0.195 4.157 4.350 0.004 0.000 0.285 161 E C 0.526 177.178 176.600 0.086 0.000 0.972 161 E CA 1.212 57.652 56.400 0.067 0.000 0.915 161 E CB -1.855 27.875 29.700 0.051 0.000 1.466 161 E HN 1.111 nan 8.360 nan 0.000 0.432 162 G N 0.551 109.418 108.800 0.111 0.000 2.233 162 G HA2 -0.413 3.549 3.960 0.004 0.000 0.270 162 G HA3 -0.413 3.549 3.960 0.004 0.000 0.270 162 G C 0.270 175.306 174.900 0.226 0.000 1.011 162 G CA 0.805 45.999 45.100 0.158 0.000 0.762 162 G HN 0.303 nan 8.290 nan 0.000 0.511 163 R N -0.051 120.553 120.500 0.174 0.000 2.296 163 R HA 0.484 4.827 4.340 0.004 0.000 0.323 163 R C 0.300 176.761 176.300 0.268 0.000 1.067 163 R CA 0.010 56.179 56.100 0.114 0.000 0.946 163 R CB 0.158 30.467 30.300 0.016 0.000 0.991 163 R HN 0.631 nan 8.270 nan 0.000 0.448 164 Y N 0.461 120.832 120.300 0.119 0.000 2.634 164 Y HA 0.738 5.291 4.550 0.005 0.000 0.340 164 Y C -0.710 175.261 175.900 0.118 0.000 1.058 164 Y CA -1.500 56.709 58.100 0.183 0.000 1.081 164 Y CB 1.391 39.918 38.460 0.111 0.000 1.295 164 Y HN 0.224 nan 8.280 nan 0.000 0.487 165 I N 2.927 123.648 120.570 0.251 0.000 2.498 165 I HA 0.387 4.559 4.170 0.004 0.000 0.290 165 I C -1.033 175.189 176.117 0.175 0.000 1.032 165 I CA -0.871 60.477 61.300 0.081 0.000 1.073 165 I CB 2.273 40.233 38.000 -0.067 0.000 1.251 165 I HN 0.576 nan 8.210 nan 0.000 0.426 166 I N 7.719 128.388 120.570 0.166 0.000 2.330 166 I HA 0.227 4.400 4.170 0.004 0.000 0.286 166 I C -1.569 174.628 176.117 0.134 0.000 1.025 166 I CA -1.612 59.786 61.300 0.164 0.000 1.197 166 I CB 1.437 39.545 38.000 0.181 0.000 1.358 166 I HN 0.319 nan 8.210 nan 0.000 0.467 167 P HA -0.272 nan 4.420 nan 0.000 0.216 167 P C 1.522 178.902 177.300 0.133 0.000 1.154 167 P CA 1.420 64.572 63.100 0.086 0.000 0.865 167 P CB 0.298 32.023 31.700 0.041 0.000 0.789 168 A N 0.104 122.983 122.820 0.098 0.000 1.883 168 A HA -0.214 4.109 4.320 0.004 0.000 0.217 168 A C 2.004 179.643 177.584 0.092 0.000 1.186 168 A CA 1.611 53.697 52.037 0.082 0.000 0.624 168 A CB -1.013 18.021 19.000 0.056 0.000 0.822 168 A HN 0.141 nan 8.150 nan 0.000 0.444 169 E N -1.767 118.500 120.200 0.111 0.000 2.502 169 E HA 0.021 4.374 4.350 0.004 0.000 0.194 169 E C 1.263 177.927 176.600 0.107 0.000 1.062 169 E CA 0.246 56.700 56.400 0.091 0.000 0.867 169 E CB -0.120 29.631 29.700 0.085 0.000 0.888 169 E HN 0.748 nan 8.360 nan 0.000 0.510 170 F N 1.294 121.246 119.950 0.002 0.000 2.343 170 F HA 0.145 4.675 4.527 0.004 0.000 0.286 170 F C 0.863 176.659 175.800 -0.007 0.000 1.057 170 F CA -0.036 57.960 58.000 -0.006 0.000 1.365 170 F CB 0.410 39.412 39.000 0.003 0.000 1.114 170 F HN -0.288 nan 8.300 nan 0.000 0.545 171 R N 1.053 121.669 120.500 0.194 0.000 2.526 171 R HA -0.031 4.312 4.340 0.004 0.000 0.319 171 R C 1.154 177.447 176.300 -0.012 0.000 0.888 171 R CA 0.269 56.434 56.100 0.107 0.000 1.127 171 R CB 0.210 30.564 30.300 0.090 0.000 0.888 171 R HN 0.362 nan 8.270 nan 0.000 0.410 172 A N 3.658 126.450 122.820 -0.048 0.000 2.119 172 A HA 0.028 4.351 4.320 0.004 0.000 0.217 172 A C 1.045 178.606 177.584 -0.038 0.000 1.153 172 A CA 0.945 52.936 52.037 -0.077 0.000 0.692 172 A CB 0.104 19.049 19.000 -0.092 0.000 0.799 172 A HN 0.770 nan 8.150 nan 0.000 0.458 173 A N -0.203 122.612 122.820 -0.007 0.000 2.407 173 A HA 0.552 4.874 4.320 0.004 0.000 0.248 173 A C 0.043 177.625 177.584 -0.003 0.000 1.082 173 A CA -0.126 51.911 52.037 0.000 0.000 0.785 173 A CB 0.020 19.031 19.000 0.019 0.000 1.020 173 A HN 0.421 nan 8.150 nan 0.000 0.489 174 L N 0.966 122.185 121.223 -0.007 0.000 2.334 174 L HA 0.542 4.884 4.340 0.004 0.000 0.270 174 L C 1.345 178.212 176.870 -0.005 0.000 1.018 174 L CA -0.244 54.590 54.840 -0.009 0.000 0.811 174 L CB 1.950 43.999 42.059 -0.018 0.000 1.271 174 L HN 0.839 nan 8.230 nan 0.000 0.443 175 T N -1.706 112.843 114.554 -0.008 0.000 3.214 175 T HA 0.308 4.661 4.350 0.004 0.000 0.264 175 T C 1.132 175.816 174.700 -0.027 0.000 1.012 175 T CA 0.332 62.427 62.100 -0.008 0.000 0.901 175 T CB -0.065 68.803 68.868 -0.000 0.000 1.070 175 T HN 0.975 nan 8.240 nan 0.000 0.561 176 G N 2.531 111.310 108.800 -0.035 0.000 3.078 176 G HA2 -0.396 3.567 3.960 0.004 0.000 0.227 176 G HA3 -0.396 3.567 3.960 0.004 0.000 0.227 176 G C 0.888 175.740 174.900 -0.080 0.000 1.306 176 G CA 0.748 45.808 45.100 -0.067 0.000 0.841 176 G HN 0.625 nan 8.290 nan 0.000 0.530 177 K N 1.352 121.707 120.400 -0.074 0.000 2.487 177 K HA 0.084 4.406 4.320 0.004 0.000 0.192 177 K C 0.016 176.600 176.600 -0.027 0.000 1.027 177 K CA 0.364 56.617 56.287 -0.057 0.000 1.054 177 K CB -0.013 32.458 32.500 -0.048 0.000 0.824 177 K HN 0.391 nan 8.250 nan 0.000 0.510 178 D N 1.342 121.729 120.400 -0.021 0.000 2.308 178 D HA 0.052 4.694 4.640 0.004 0.000 0.251 178 D C -1.499 174.799 176.300 -0.003 0.000 1.127 178 D CA -2.112 51.882 54.000 -0.009 0.000 0.876 178 D CB 1.764 42.558 40.800 -0.010 0.000 1.176 178 D HN 0.040 nan 8.370 nan 0.000 0.446 179 P HA 0.067 nan 4.420 nan 0.000 0.221 179 P C 0.569 177.877 177.300 0.013 0.000 1.150 179 P CA 0.573 63.688 63.100 0.025 0.000 0.800 179 P CB 0.395 32.116 31.700 0.035 0.000 0.787 180 G N -0.292 108.504 108.800 -0.005 0.000 2.592 180 G HA2 -0.160 3.802 3.960 0.004 0.000 0.684 180 G HA3 -0.160 3.802 3.960 0.004 0.000 0.684 180 G C -0.250 174.634 174.900 -0.027 0.000 1.291 180 G CA -0.311 44.772 45.100 -0.029 0.000 0.891 180 G HN 0.207 nan 8.290 nan 0.000 0.544 181 L N 0.798 121.989 121.223 -0.053 0.000 2.375 181 L HA 0.322 4.665 4.340 0.004 0.000 0.215 181 L C 2.261 179.100 176.870 -0.050 0.000 1.108 181 L CA 2.507 57.317 54.840 -0.051 0.000 0.830 181 L CB -0.461 41.554 42.059 -0.074 0.000 0.959 181 L HN 1.230 nan 8.230 nan 0.000 0.457 182 T N -5.015 109.481 114.554 -0.096 0.000 2.893 182 T HA 0.221 4.574 4.350 0.004 0.000 0.279 182 T C 1.455 176.170 174.700 0.024 0.000 0.991 182 T CA -0.377 61.635 62.100 -0.146 0.000 0.950 182 T CB 0.012 68.661 68.868 -0.366 0.000 1.223 182 T HN 0.096 nan 8.240 nan 0.000 0.585 183 F N 0.354 120.272 119.950 -0.052 0.000 2.063 183 F HA -0.030 4.501 4.527 0.006 0.000 0.298 183 F C 1.156 177.025 175.800 0.115 0.000 1.109 183 F CA 1.260 59.295 58.000 0.058 0.000 1.212 183 F CB -0.351 38.755 39.000 0.177 0.000 0.973 183 F HN 0.708 nan 8.300 nan 0.000 0.480 184 Y N -0.759 119.639 120.300 0.163 0.000 2.705 184 Y HA 0.560 5.113 4.550 0.004 0.000 0.332 184 Y C -1.155 174.762 175.900 0.029 0.000 1.221 184 Y CA -2.368 55.782 58.100 0.082 0.000 1.059 184 Y CB 0.950 39.461 38.460 0.086 0.000 1.298 184 Y HN -0.120 nan 8.280 nan 0.000 0.459 185 K N 1.054 121.535 120.400 0.136 0.000 2.385 185 K HA 0.942 5.264 4.320 0.004 0.000 0.248 185 K C -0.930 175.805 176.600 0.226 0.000 0.955 185 K CA -0.791 55.500 56.287 0.007 0.000 0.816 185 K CB 2.637 35.129 32.500 -0.014 0.000 1.250 185 K HN 1.224 nan 8.250 nan 0.000 0.434 186 G N -0.407 108.482 108.800 0.148 0.000 2.663 186 G HA2 0.599 4.562 3.960 0.004 0.000 0.299 186 G HA3 0.599 4.562 3.960 0.004 0.000 0.299 186 G C 0.035 174.991 174.900 0.092 0.000 1.372 186 G CA -0.275 44.931 45.100 0.176 0.000 0.781 186 G HN 0.980 nan 8.290 nan 0.000 0.491 187 G N -0.046 108.803 108.800 0.083 0.000 2.611 187 G HA2 -0.217 3.745 3.960 0.004 0.000 0.301 187 G HA3 -0.217 3.745 3.960 0.004 0.000 0.301 187 G C 1.516 176.453 174.900 0.061 0.000 1.233 187 G CA 1.070 46.208 45.100 0.062 0.000 0.993 187 G HN 1.665 nan 8.290 nan 0.000 0.553 188 S N 0.899 116.629 115.700 0.049 0.000 2.537 188 S HA -0.005 4.467 4.470 0.004 0.000 0.240 188 S C 1.910 176.538 174.600 0.047 0.000 0.981 188 S CA 1.368 59.608 58.200 0.066 0.000 0.948 188 S CB -0.151 63.033 63.200 -0.028 0.000 0.759 188 S HN 0.511 nan 8.310 nan 0.000 0.531 189 R N 0.397 120.911 120.500 0.024 0.000 2.388 189 R HA 0.234 4.577 4.340 0.004 0.000 0.247 189 R C 0.895 177.208 176.300 0.022 0.000 0.931 189 R CA 0.196 56.302 56.100 0.010 0.000 1.082 189 R CB 0.159 30.448 30.300 -0.019 0.000 1.135 189 R HN 0.184 nan 8.270 nan 0.000 0.525 190 K N 0.001 120.424 120.400 0.039 0.000 2.447 190 K HA 0.190 4.513 4.320 0.004 0.000 0.205 190 K C -0.227 176.394 176.600 0.035 0.000 1.059 190 K CA -0.026 56.279 56.287 0.031 0.000 1.065 190 K CB 1.905 34.427 32.500 0.037 0.000 0.885 190 K HN 0.229 nan 8.250 nan 0.000 0.545 191 G N 1.086 109.922 108.800 0.060 0.000 2.462 191 G HA2 -0.014 3.949 3.960 0.004 0.000 0.424 191 G HA3 -0.014 3.949 3.960 0.004 0.000 0.424 191 G C -2.326 172.657 174.900 0.139 0.000 1.573 191 G CA -0.990 44.155 45.100 0.076 0.000 0.913 191 G HN 0.046 nan 8.290 nan 0.000 0.672 192 Y N 2.104 122.408 120.300 0.007 0.000 2.492 192 Y HA 0.870 5.422 4.550 0.003 0.000 0.346 192 Y C -0.384 175.522 175.900 0.011 0.000 0.997 192 Y CA -1.348 56.755 58.100 0.005 0.000 1.025 192 Y CB 2.255 40.716 38.460 0.002 0.000 1.263 192 Y HN 0.871 nan 8.280 nan 0.000 0.454 193 R N 3.645 123.569 120.500 -0.960 0.000 2.535 193 R HA 0.518 4.860 4.340 0.004 0.000 0.274 193 R C -1.415 174.328 176.300 -0.928 0.000 1.090 193 R CA -0.442 55.218 56.100 -0.732 0.000 0.930 193 R CB 1.923 32.045 30.300 -0.296 0.000 1.223 193 R HN 0.774 nan 8.270 nan 0.000 0.441 194 S N 2.595 117.923 115.700 -0.621 0.000 2.655 194 S HA 0.373 4.846 4.470 0.004 0.000 0.265 194 S C -0.009 174.409 174.600 -0.304 0.000 1.240 194 S CA -0.536 57.459 58.200 -0.342 0.000 0.986 194 S CB 0.563 63.725 63.200 -0.065 0.000 0.985 194 S HN 0.521 nan 8.310 nan 0.000 0.562 195 L N 4.216 125.230 121.223 -0.348 0.000 3.084 195 L HA 0.285 4.628 4.340 0.004 0.000 0.238 195 L C 0.291 176.602 176.870 -0.930 0.000 1.327 195 L CA -0.071 54.338 54.840 -0.718 0.000 1.094 195 L CB -1.886 39.791 42.059 -0.636 0.000 1.477 195 L HN 0.832 nan 8.230 nan 0.000 0.514 196 W N 0.000 121.298 121.300 -0.003 0.000 2.388 196 W HA 0.000 4.662 4.660 0.004 0.000 0.303 196 W CA 0.000 57.351 57.345 0.011 0.000 1.226 196 W CB 0.000 29.466 29.460 0.011 0.000 1.126 196 W HN 0.000 nan 8.180 nan 0.000 0.535