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_F 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 54.908 54.840 0.114 0.000 0.813 1 L CB 0.000 42.120 42.059 0.102 0.000 0.961 2 R N 2.228 122.843 120.500 0.191 0.000 2.604 2 R HA 0.894 5.235 4.340 0.002 0.000 0.287 2 R C 0.151 176.620 176.300 0.282 0.000 0.970 2 R CA -0.614 55.630 56.100 0.240 0.000 0.946 2 R CB 1.845 32.303 30.300 0.264 0.000 1.127 2 R HN 0.674 nan 8.270 nan 0.000 0.473 3 G N 1.099 110.052 108.800 0.255 0.000 2.471 3 G HA2 0.569 4.530 3.960 0.002 0.000 0.332 3 G HA3 0.569 4.530 3.960 0.002 0.000 0.332 3 G C -1.674 173.314 174.900 0.146 0.000 1.176 3 G CA -0.406 44.866 45.100 0.287 0.000 0.949 3 G HN 0.418 nan 8.290 nan 0.000 0.488 4 F N 0.920 120.784 119.950 -0.143 0.000 2.540 4 F HA 0.769 5.297 4.527 0.002 0.000 0.317 4 F C -0.685 175.058 175.800 -0.095 0.000 1.104 4 F CA -1.386 56.375 58.000 -0.399 0.000 0.913 4 F CB 1.761 40.023 39.000 -1.228 0.000 1.170 4 F HN 0.407 nan 8.300 nan 0.000 0.450 5 I N 7.310 127.409 120.570 -0.786 0.000 2.828 5 I HA 0.622 4.793 4.170 0.002 0.000 0.302 5 I C -1.859 173.759 176.117 -0.831 0.000 1.101 5 I CA -1.060 59.913 61.300 -0.544 0.000 1.031 5 I CB 2.067 39.984 38.000 -0.138 0.000 1.231 5 I HN 0.741 nan 8.210 nan 0.000 0.427 6 I N 5.372 125.713 120.570 -0.382 0.000 2.647 6 I HA 0.831 5.002 4.170 0.002 0.000 0.295 6 I C -0.759 175.279 176.117 -0.131 0.000 1.078 6 I CA -0.176 61.040 61.300 -0.139 0.000 1.048 6 I CB 1.892 39.986 38.000 0.157 0.000 1.239 6 I HN 0.695 nan 8.210 nan 0.000 0.421 7 G N 5.501 114.097 108.800 -0.340 0.000 2.687 7 G HA2 0.394 4.355 3.960 0.002 0.000 0.291 7 G HA3 0.394 4.355 3.960 0.002 0.000 0.291 7 G C -0.336 174.163 174.900 -0.668 0.000 1.420 7 G CA -0.630 43.985 45.100 -0.808 0.000 0.796 7 G HN 0.615 nan 8.290 nan 0.000 0.485 8 R N -1.059 119.120 120.500 -0.534 0.000 2.156 8 R HA 0.218 4.559 4.340 0.002 0.000 0.207 8 R C 0.015 176.254 176.300 -0.101 0.000 1.040 8 R CA 0.089 56.072 56.100 -0.194 0.000 1.013 8 R CB -0.046 30.211 30.300 -0.070 0.000 0.931 8 R HN 0.494 nan 8.270 nan 0.000 0.465 9 F N 1.296 121.233 119.950 -0.022 0.000 2.905 9 F HA -0.246 4.282 4.527 0.002 0.000 0.291 9 F C -0.309 175.564 175.800 0.123 0.000 1.002 9 F CA 0.232 58.196 58.000 -0.061 0.000 0.978 9 F CB -1.514 37.444 39.000 -0.070 0.000 1.036 9 F HN 0.155 nan 8.300 nan 0.000 0.820 10 Q N 1.339 121.298 119.800 0.266 0.000 2.721 10 Q HA 0.321 4.663 4.340 0.002 0.000 0.257 10 Q C -2.229 173.962 176.000 0.318 0.000 1.070 10 Q CA -1.552 54.457 55.803 0.343 0.000 0.910 10 Q CB 1.709 30.548 28.738 0.168 0.000 1.163 10 Q HN 0.095 nan 8.270 nan 0.000 0.501 11 P HA 0.242 nan 4.420 nan 0.000 0.293 11 P C -0.806 176.717 177.300 0.372 0.000 1.305 11 P CA -0.860 62.450 63.100 0.351 0.000 0.874 11 P CB 1.020 32.833 31.700 0.188 0.000 1.288 12 F N 2.051 122.097 119.950 0.160 0.000 2.602 12 F HA 0.086 4.614 4.527 0.002 0.000 0.385 12 F C 0.795 176.721 175.800 0.210 0.000 1.063 12 F CA 1.229 59.291 58.000 0.104 0.000 1.233 12 F CB -0.032 38.882 39.000 -0.144 0.000 1.067 12 F HN 0.406 nan 8.300 nan 0.000 0.564 13 H N 2.717 121.765 119.070 -0.038 0.000 2.949 13 H HA 0.498 5.055 4.556 0.002 0.000 0.310 13 H C 0.189 175.234 175.328 -0.472 0.000 1.405 13 H CA -1.060 54.887 56.048 -0.169 0.000 1.253 13 H CB 0.678 30.372 29.762 -0.114 0.000 1.932 13 H HN 0.437 nan 8.280 nan 0.000 0.602 14 K N -0.450 119.749 120.400 -0.334 0.000 2.366 14 K HA 0.033 4.354 4.320 0.002 0.000 0.198 14 K C 1.903 178.105 176.600 -0.663 0.000 1.044 14 K CA 0.839 56.745 56.287 -0.635 0.000 0.973 14 K CB -0.100 31.813 32.500 -0.980 0.000 0.767 14 K HN 0.773 nan 8.250 nan 0.000 0.475 15 G N 0.196 108.754 108.800 -0.402 0.000 2.403 15 G HA2 -0.219 3.742 3.960 0.002 0.000 0.216 15 G HA3 -0.219 3.742 3.960 0.002 0.000 0.216 15 G C 0.965 175.785 174.900 -0.134 0.000 1.154 15 G CA 0.667 45.768 45.100 0.002 0.000 0.784 15 G HN 0.358 nan 8.290 nan 0.000 0.538 16 H N -0.420 118.421 119.070 -0.381 0.000 2.353 16 H HA 0.062 4.620 4.556 0.002 0.000 0.300 16 H C 2.432 177.485 175.328 -0.457 0.000 1.090 16 H CA 1.057 56.776 56.048 -0.548 0.000 1.327 16 H CB -0.019 29.056 29.762 -1.145 0.000 1.383 16 H HN 0.185 nan 8.280 nan 0.000 0.508 17 L N 0.820 121.786 121.223 -0.428 0.000 2.083 17 L HA -0.174 4.168 4.340 0.002 0.000 0.209 17 L C 1.858 178.567 176.870 -0.268 0.000 1.083 17 L CA 1.403 56.100 54.840 -0.239 0.000 0.752 17 L CB -0.083 41.861 42.059 -0.191 0.000 0.899 17 L HN 0.378 nan 8.230 nan 0.000 0.433 18 E N -0.579 119.427 120.200 -0.324 0.000 2.072 18 E HA -0.207 4.144 4.350 0.002 0.000 0.191 18 E C 2.120 178.555 176.600 -0.274 0.000 0.985 18 E CA 1.294 57.405 56.400 -0.482 0.000 0.801 18 E CB -0.555 28.514 29.700 -1.052 0.000 0.750 18 E HN 0.393 nan 8.360 nan 0.000 0.452 19 V N 1.227 121.144 119.914 0.005 0.000 2.515 19 V HA -0.161 3.961 4.120 0.002 0.000 0.250 19 V C 2.145 178.227 176.094 -0.019 0.000 1.058 19 V CA 0.985 63.395 62.300 0.183 0.000 1.064 19 V CB -0.248 31.700 31.823 0.208 0.000 0.675 19 V HN 0.158 nan 8.190 nan 0.000 0.461 20 I N -0.510 120.014 120.570 -0.078 0.000 2.493 20 I HA -0.186 3.985 4.170 0.002 0.000 0.254 20 I C 2.491 178.510 176.117 -0.163 0.000 1.160 20 I CA 1.364 62.589 61.300 -0.126 0.000 1.445 20 I CB -0.274 37.661 38.000 -0.107 0.000 1.086 20 I HN 0.256 nan 8.210 nan 0.000 0.433 21 K N 0.485 120.770 120.400 -0.191 0.000 2.103 21 K HA -0.190 4.131 4.320 0.002 0.000 0.204 21 K C 2.135 178.666 176.600 -0.116 0.000 1.052 21 K CA 0.953 57.124 56.287 -0.194 0.000 0.945 21 K CB -0.018 32.334 32.500 -0.247 0.000 0.722 21 K HN -0.054 nan 8.250 nan 0.000 0.443 22 K N 1.661 122.015 120.400 -0.077 0.000 2.057 22 K HA -0.058 4.263 4.320 0.002 0.000 0.207 22 K C 1.688 178.248 176.600 -0.066 0.000 1.049 22 K CA 1.303 57.583 56.287 -0.011 0.000 0.931 22 K CB -0.229 32.343 32.500 0.121 0.000 0.714 22 K HN 0.064 nan 8.250 nan 0.000 0.440 23 I N 0.259 120.728 120.570 -0.168 0.000 2.394 23 I HA -0.155 4.016 4.170 0.002 0.000 0.251 23 I C 1.864 177.886 176.117 -0.157 0.000 1.136 23 I CA 1.001 62.107 61.300 -0.324 0.000 1.425 23 I CB -0.221 37.407 38.000 -0.621 0.000 1.079 23 I HN 0.154 nan 8.210 nan 0.000 0.425 24 A N 0.128 122.884 122.820 -0.107 0.000 2.239 24 A HA -0.102 4.220 4.320 0.002 0.000 0.209 24 A C 1.991 179.564 177.584 -0.018 0.000 1.171 24 A CA 0.895 52.902 52.037 -0.050 0.000 0.768 24 A CB -0.512 18.454 19.000 -0.057 0.000 0.790 24 A HN 0.447 nan 8.150 nan 0.000 0.478 25 E N -0.624 119.567 120.200 -0.015 0.000 2.371 25 E HA -0.072 4.279 4.350 0.002 0.000 0.194 25 E C 1.156 177.778 176.600 0.037 0.000 1.012 25 E CA 0.676 57.084 56.400 0.013 0.000 0.860 25 E CB 0.095 29.806 29.700 0.017 0.000 0.811 25 E HN 0.732 nan 8.360 nan 0.000 0.502 26 E N 0.096 120.325 120.200 0.048 0.000 2.489 26 E HA 0.131 4.482 4.350 0.002 0.000 0.204 26 E C -0.471 176.195 176.600 0.110 0.000 1.006 26 E CA -0.102 56.355 56.400 0.095 0.000 0.936 26 E CB 1.450 31.249 29.700 0.165 0.000 1.002 26 E HN -0.141 nan 8.360 nan 0.000 0.488 27 V N 0.527 120.495 119.914 0.090 0.000 3.087 27 V HA 0.036 4.158 4.120 0.002 0.000 0.306 27 V C -0.515 175.631 176.094 0.086 0.000 1.187 27 V CA -0.652 61.716 62.300 0.113 0.000 0.999 27 V CB 2.253 34.170 31.823 0.155 0.000 1.049 27 V HN -0.009 nan 8.190 nan 0.000 0.431 28 D N 1.724 122.180 120.400 0.093 0.000 2.183 28 D HA 0.058 4.699 4.640 0.002 0.000 0.203 28 D C 0.274 176.625 176.300 0.085 0.000 0.969 28 D CA 1.122 55.170 54.000 0.080 0.000 0.842 28 D CB 0.603 41.452 40.800 0.082 0.000 0.957 28 D HN 0.676 nan 8.370 nan 0.000 0.484 29 E N -0.321 119.952 120.200 0.122 0.000 2.356 29 E HA 0.518 4.870 4.350 0.002 0.000 0.275 29 E C -0.726 175.978 176.600 0.173 0.000 0.904 29 E CA -0.523 55.964 56.400 0.144 0.000 0.757 29 E CB 2.925 32.774 29.700 0.248 0.000 1.232 29 E HN -0.116 nan 8.360 nan 0.000 0.442 30 I N 2.775 123.437 120.570 0.153 0.000 2.389 30 I HA 0.354 4.526 4.170 0.002 0.000 0.288 30 I C -0.556 175.695 176.117 0.222 0.000 0.999 30 I CA -0.786 60.597 61.300 0.138 0.000 1.129 30 I CB 1.228 39.252 38.000 0.041 0.000 1.288 30 I HN 0.338 nan 8.210 nan 0.000 0.444 31 I N 6.986 127.685 120.570 0.215 0.000 2.371 31 I HA 0.219 4.390 4.170 0.002 0.000 0.290 31 I C -0.020 176.117 176.117 0.033 0.000 1.028 31 I CA 0.070 61.506 61.300 0.226 0.000 1.345 31 I CB 0.744 38.884 38.000 0.234 0.000 1.407 31 I HN 0.381 nan 8.210 nan 0.000 0.501 32 I N 6.479 127.085 120.570 0.060 0.000 2.361 32 I HA 0.275 4.447 4.170 0.002 0.000 0.282 32 I C 0.846 176.982 176.117 0.032 0.000 1.075 32 I CA -0.410 60.865 61.300 -0.041 0.000 1.205 32 I CB 0.685 38.613 38.000 -0.120 0.000 1.406 32 I HN 0.652 nan 8.210 nan 0.000 0.481 33 G N 6.983 115.763 108.800 -0.035 0.000 2.334 33 G HA2 0.354 4.315 3.960 0.002 0.000 0.261 33 G HA3 0.354 4.315 3.960 0.002 0.000 0.261 33 G C -0.136 174.923 174.900 0.264 0.000 1.257 33 G CA -0.246 44.952 45.100 0.162 0.000 0.935 33 G HN 0.591 nan 8.290 nan 0.000 0.480 34 I N 3.484 124.208 120.570 0.257 0.000 2.282 34 I HA 0.245 4.416 4.170 0.002 0.000 0.290 34 I C 1.309 177.570 176.117 0.240 0.000 1.090 34 I CA -0.366 61.120 61.300 0.310 0.000 1.231 34 I CB 0.860 39.003 38.000 0.239 0.000 1.434 34 I HN 0.509 nan 8.210 nan 0.000 0.487 35 G N 2.827 111.751 108.800 0.206 0.000 2.616 35 G HA2 0.252 4.214 3.960 0.002 0.000 0.268 35 G HA3 0.252 4.214 3.960 0.002 0.000 0.268 35 G C 0.374 175.373 174.900 0.164 0.000 1.213 35 G CA -0.443 44.784 45.100 0.212 0.000 0.926 35 G HN 0.608 nan 8.290 nan 0.000 0.523 36 S N -1.728 114.072 115.700 0.167 0.000 3.477 36 S HA -0.210 4.261 4.470 0.002 0.000 0.371 36 S C 1.492 176.169 174.600 0.129 0.000 0.965 36 S CA 0.620 58.895 58.200 0.126 0.000 1.239 36 S CB -1.463 61.782 63.200 0.076 0.000 0.918 36 S HN 1.442 nan 8.310 nan 0.000 0.498 37 A N 1.082 123.995 122.820 0.156 0.000 2.016 37 A HA -0.110 4.212 4.320 0.002 0.000 0.217 37 A C 2.213 179.872 177.584 0.125 0.000 1.162 37 A CA 1.178 53.303 52.037 0.147 0.000 0.662 37 A CB -0.200 18.895 19.000 0.157 0.000 0.812 37 A HN 0.787 nan 8.150 nan 0.000 0.450 38 Q N 0.452 120.323 119.800 0.118 0.000 2.432 38 Q HA 0.040 4.381 4.340 0.002 0.000 0.205 38 Q C -0.166 175.889 176.000 0.092 0.000 0.945 38 Q CA 0.500 56.363 55.803 0.099 0.000 0.924 38 Q CB -0.213 28.578 28.738 0.088 0.000 1.016 38 Q HN 0.472 nan 8.270 nan 0.000 0.503 39 K N 2.304 122.756 120.400 0.087 0.000 2.349 39 K HA 0.250 4.572 4.320 0.002 0.000 0.288 39 K C -0.331 176.314 176.600 0.074 0.000 1.058 39 K CA 0.203 56.532 56.287 0.070 0.000 0.953 39 K CB 0.870 33.400 32.500 0.051 0.000 0.997 39 K HN 0.342 nan 8.250 nan 0.000 0.477 40 S N 1.249 117.006 115.700 0.095 0.000 2.615 40 S HA 0.246 4.717 4.470 0.002 0.000 0.269 40 S C -0.423 174.279 174.600 0.171 0.000 1.161 40 S CA -0.954 57.303 58.200 0.095 0.000 0.817 40 S CB 0.874 64.194 63.200 0.199 0.000 1.131 40 S HN 0.864 nan 8.310 nan 0.000 0.467 41 H N -0.935 118.097 119.070 -0.063 0.000 2.692 41 H HA -0.113 4.445 4.556 0.002 0.000 0.316 41 H C -0.257 175.028 175.328 -0.073 0.000 1.176 41 H CA 1.236 57.242 56.048 -0.069 0.000 1.142 41 H CB -2.050 27.696 29.762 -0.026 0.000 1.475 41 H HN 0.737 nan 8.280 nan 0.000 0.423 42 T N -0.286 114.241 114.554 -0.044 0.000 2.888 42 T HA 0.415 4.766 4.350 0.002 0.000 0.288 42 T C 1.683 176.321 174.700 -0.102 0.000 1.063 42 T CA -0.770 61.301 62.100 -0.047 0.000 1.010 42 T CB 1.853 70.704 68.868 -0.029 0.000 1.214 42 T HN 0.148 nan 8.240 nan 0.000 0.533 43 L N 0.730 121.905 121.223 -0.080 0.000 2.217 43 L HA 0.041 4.382 4.340 0.002 0.000 0.211 43 L C 2.337 179.144 176.870 -0.105 0.000 1.107 43 L CA 1.211 55.993 54.840 -0.096 0.000 0.783 43 L CB -0.166 41.855 42.059 -0.063 0.000 0.919 43 L HN 0.669 nan 8.230 nan 0.000 0.442 44 E N -0.227 119.923 120.200 -0.083 0.000 2.250 44 E HA 0.028 4.379 4.350 0.002 0.000 0.192 44 E C 0.223 176.767 176.600 -0.093 0.000 0.986 44 E CA 0.389 56.746 56.400 -0.072 0.000 0.849 44 E CB 0.293 29.967 29.700 -0.043 0.000 0.797 44 E HN 0.396 nan 8.360 nan 0.000 0.482 45 N N 1.038 119.669 118.700 -0.114 0.000 2.804 45 N HA 0.134 4.875 4.740 0.002 0.000 0.251 45 N C -2.205 173.160 175.510 -0.242 0.000 1.250 45 N CA -1.070 51.906 53.050 -0.124 0.000 0.820 45 N CB 1.795 40.256 38.487 -0.044 0.000 1.156 45 N HN -0.002 nan 8.380 nan 0.000 0.512 46 P HA 0.085 nan 4.420 nan 0.000 0.226 46 P C -0.156 176.667 177.300 -0.795 0.000 1.161 46 P CA 0.597 63.239 63.100 -0.763 0.000 0.804 46 P CB 0.408 31.403 31.700 -1.176 0.000 0.829 47 F N -0.708 119.179 119.950 -0.105 0.000 2.492 47 F HA 0.371 4.899 4.527 0.002 0.000 0.327 47 F C 1.419 177.198 175.800 -0.036 0.000 1.079 47 F CA -1.005 56.936 58.000 -0.097 0.000 0.967 47 F CB 0.944 39.919 39.000 -0.041 0.000 1.169 47 F HN -0.392 nan 8.300 nan 0.000 0.472 48 T N 0.756 115.415 114.554 0.174 0.000 2.698 48 T HA 0.244 4.595 4.350 0.002 0.000 0.295 48 T C 1.226 176.014 174.700 0.146 0.000 1.007 48 T CA 0.315 62.503 62.100 0.147 0.000 0.980 48 T CB 1.105 70.062 68.868 0.148 0.000 1.036 48 T HN 0.741 nan 8.240 nan 0.000 0.526 49 A N 0.562 123.456 122.820 0.123 0.000 1.929 49 A HA 0.135 4.456 4.320 0.002 0.000 0.216 49 A C 2.351 179.986 177.584 0.085 0.000 1.176 49 A CA 1.756 53.861 52.037 0.113 0.000 0.628 49 A CB -1.196 17.867 19.000 0.105 0.000 0.816 49 A HN 0.858 nan 8.150 nan 0.000 0.444 50 G N -0.303 108.542 108.800 0.075 0.000 2.394 50 G HA2 -0.140 3.821 3.960 0.002 0.000 0.214 50 G HA3 -0.140 3.821 3.960 0.002 0.000 0.214 50 G C 1.338 176.256 174.900 0.030 0.000 1.176 50 G CA 0.878 46.007 45.100 0.048 0.000 0.786 50 G HN 0.613 nan 8.290 nan 0.000 0.533 51 E N 0.362 120.589 120.200 0.044 0.000 2.086 51 E HA -0.206 4.145 4.350 0.002 0.000 0.200 51 E C 2.670 179.251 176.600 -0.031 0.000 1.012 51 E CA 1.139 57.540 56.400 0.003 0.000 0.812 51 E CB -0.158 29.558 29.700 0.027 0.000 0.743 51 E HN 0.329 nan 8.360 nan 0.000 0.453 52 R N 0.329 120.847 120.500 0.031 0.000 2.070 52 R HA -0.116 4.225 4.340 0.002 0.000 0.233 52 R C 2.516 178.774 176.300 -0.069 0.000 1.137 52 R CA 1.361 57.472 56.100 0.018 0.000 0.945 52 R CB -0.425 29.950 30.300 0.125 0.000 0.845 52 R HN 0.184 nan 8.270 nan 0.000 0.430 53 I N 0.754 121.302 120.570 -0.038 0.000 2.151 53 I HA -0.333 3.838 4.170 0.002 0.000 0.243 53 I C 2.389 178.448 176.117 -0.097 0.000 1.080 53 I CA 1.114 62.375 61.300 -0.065 0.000 1.339 53 I CB -0.278 37.715 38.000 -0.012 0.000 1.039 53 I HN 0.177 nan 8.210 nan 0.000 0.409 54 L N 0.382 121.559 121.223 -0.076 0.000 2.046 54 L HA -0.215 4.126 4.340 0.002 0.000 0.208 54 L C 2.479 179.267 176.870 -0.136 0.000 1.077 54 L CA 1.786 56.574 54.840 -0.087 0.000 0.747 54 L CB -0.410 41.611 42.059 -0.063 0.000 0.896 54 L HN 0.147 nan 8.230 nan 0.000 0.432 55 M N -0.963 118.539 119.600 -0.162 0.000 2.073 55 M HA -0.283 4.198 4.480 0.002 0.000 0.258 55 M C 2.294 178.379 176.300 -0.358 0.000 1.070 55 M CA 2.198 57.378 55.300 -0.201 0.000 1.103 55 M CB -0.702 31.802 32.600 -0.160 0.000 1.321 55 M HN 0.267 nan 8.290 nan 0.000 0.405 56 I N -0.299 119.973 120.570 -0.497 0.000 2.163 56 I HA -0.250 3.921 4.170 0.002 0.000 0.240 56 I C 2.476 178.211 176.117 -0.636 0.000 1.081 56 I CA 1.505 62.267 61.300 -0.896 0.000 1.353 56 I CB -0.708 36.797 38.000 -0.825 0.000 1.054 56 I HN 0.338 nan 8.210 nan 0.000 0.407 57 T N 0.263 114.629 114.554 -0.313 0.000 2.635 57 T HA -0.226 4.125 4.350 0.002 0.000 0.267 57 T C 1.875 176.491 174.700 -0.139 0.000 1.040 57 T CA 1.231 63.263 62.100 -0.113 0.000 1.156 57 T CB -0.279 68.587 68.868 -0.003 0.000 0.863 57 T HN 0.292 nan 8.240 nan 0.000 0.430 58 Q N 0.862 120.574 119.800 -0.145 0.000 2.234 58 Q HA -0.013 4.328 4.340 0.002 0.000 0.206 58 Q C 2.645 178.573 176.000 -0.120 0.000 0.980 58 Q CA 1.015 56.754 55.803 -0.107 0.000 0.869 58 Q CB -0.573 28.113 28.738 -0.086 0.000 0.912 58 Q HN 0.453 nan 8.270 nan 0.000 0.436 59 S N 0.403 115.979 115.700 -0.207 0.000 2.371 59 S HA 0.029 4.500 4.470 0.002 0.000 0.224 59 S C 1.880 176.442 174.600 -0.063 0.000 1.029 59 S CA 0.666 58.782 58.200 -0.141 0.000 0.978 59 S CB 0.057 63.107 63.200 -0.251 0.000 0.833 59 S HN 0.296 nan 8.310 nan 0.000 0.466 60 L N 1.411 122.495 121.223 -0.232 0.000 2.554 60 L HA 0.142 4.483 4.340 0.002 0.000 0.225 60 L C 2.169 179.045 176.870 0.010 0.000 1.104 60 L CA 0.227 54.950 54.840 -0.195 0.000 0.866 60 L CB -0.231 41.295 42.059 -0.888 0.000 1.047 60 L HN 0.336 nan 8.230 nan 0.000 0.468 61 K N -0.656 119.752 120.400 0.012 0.000 2.148 61 K HA -0.129 4.192 4.320 0.002 0.000 0.204 61 K C 0.731 177.352 176.600 0.035 0.000 1.050 61 K CA 1.321 57.656 56.287 0.080 0.000 0.942 61 K CB -0.084 32.434 32.500 0.030 0.000 0.724 61 K HN 0.165 nan 8.250 nan 0.000 0.446 62 D N -0.098 120.275 120.400 -0.045 0.000 2.339 62 D HA 0.044 4.685 4.640 0.002 0.000 0.217 62 D C -0.297 175.910 176.300 -0.155 0.000 1.050 62 D CA 0.225 54.153 54.000 -0.121 0.000 0.856 62 D CB 0.076 40.758 40.800 -0.197 0.000 0.922 62 D HN 0.170 nan 8.370 nan 0.000 0.518 63 Y N 0.749 121.029 120.300 -0.032 0.000 2.316 63 Y HA 0.115 4.667 4.550 0.002 0.000 0.324 63 Y C 1.079 176.975 175.900 -0.007 0.000 1.267 63 Y CA -0.693 57.388 58.100 -0.031 0.000 1.311 63 Y CB 0.734 39.162 38.460 -0.054 0.000 1.267 63 Y HN -0.294 nan 8.280 nan 0.000 0.516 64 D N 2.593 123.095 120.400 0.169 0.000 2.619 64 D HA 0.162 4.803 4.640 0.002 0.000 0.224 64 D C -1.439 174.910 176.300 0.083 0.000 1.133 64 D CA 0.280 54.334 54.000 0.089 0.000 1.017 64 D CB -0.472 40.365 40.800 0.061 0.000 1.077 64 D HN 0.194 nan 8.370 nan 0.000 0.503 65 L N 1.792 123.075 121.223 0.100 0.000 2.464 65 L HA 0.353 4.694 4.340 0.002 0.000 0.266 65 L C -0.574 176.348 176.870 0.087 0.000 0.965 65 L CA -0.461 54.435 54.840 0.094 0.000 0.833 65 L CB 2.243 44.363 42.059 0.101 0.000 1.296 65 L HN -0.014 nan 8.230 nan 0.000 0.405 66 T N 4.766 119.319 114.554 -0.003 0.000 2.727 66 T HA 0.504 4.855 4.350 0.002 0.000 0.298 66 T C -0.559 174.005 174.700 -0.227 0.000 0.942 66 T CA -0.087 61.907 62.100 -0.178 0.000 0.997 66 T CB -0.009 68.765 68.868 -0.157 0.000 0.917 66 T HN 0.438 nan 8.240 nan 0.000 0.487 67 Y N 0.490 120.536 120.300 -0.423 0.000 2.605 67 Y HA 0.747 5.298 4.550 0.002 0.000 0.343 67 Y C -1.767 173.796 175.900 -0.561 0.000 1.036 67 Y CA -2.237 55.631 58.100 -0.387 0.000 1.065 67 Y CB 1.354 39.685 38.460 -0.215 0.000 1.288 67 Y HN 0.464 nan 8.280 nan 0.000 0.481 68 Y N 1.956 122.253 120.300 -0.006 0.000 2.373 68 Y HA 0.441 4.992 4.550 0.002 0.000 0.327 68 Y C -2.768 173.161 175.900 0.048 0.000 1.036 68 Y CA -2.588 55.481 58.100 -0.052 0.000 1.265 68 Y CB 2.058 40.508 38.460 -0.018 0.000 1.108 68 Y HN 0.379 nan 8.280 nan 0.000 0.471 69 P HA 0.318 nan 4.420 nan 0.000 0.283 69 P C -0.460 176.890 177.300 0.084 0.000 1.412 69 P CA 0.177 63.334 63.100 0.094 0.000 0.912 69 P CB 0.715 32.446 31.700 0.052 0.000 1.132 70 I N 6.398 127.029 120.570 0.103 0.000 2.382 70 I HA 0.297 4.468 4.170 0.002 0.000 0.286 70 I C -2.134 174.044 176.117 0.102 0.000 1.002 70 I CA -3.029 58.327 61.300 0.094 0.000 1.135 70 I CB 2.578 40.635 38.000 0.095 0.000 1.288 70 I HN 0.050 nan 8.210 nan 0.000 0.448 71 P HA 0.193 nan 4.420 nan 0.000 0.271 71 P C -0.739 176.629 177.300 0.113 0.000 1.233 71 P CA 0.289 63.458 63.100 0.114 0.000 0.764 71 P CB 0.540 32.301 31.700 0.101 0.000 0.825 72 I N 3.545 124.213 120.570 0.163 0.000 2.382 72 I HA 0.284 4.455 4.170 0.002 0.000 0.285 72 I C 0.787 177.090 176.117 0.311 0.000 1.007 72 I CA -0.993 60.426 61.300 0.198 0.000 1.142 72 I CB 1.566 39.695 38.000 0.216 0.000 1.289 72 I HN 0.114 nan 8.210 nan 0.000 0.453 73 K N 4.265 124.901 120.400 0.393 0.000 2.414 73 K HA 0.089 4.410 4.320 0.002 0.000 0.272 73 K C -0.435 176.360 176.600 0.325 0.000 0.993 73 K CA -0.403 56.070 56.287 0.311 0.000 0.964 73 K CB 0.578 33.228 32.500 0.250 0.000 0.925 73 K HN 0.426 nan 8.250 nan 0.000 0.487 74 D N 3.097 123.628 120.400 0.218 0.000 2.401 74 D HA 0.087 4.728 4.640 0.002 0.000 0.254 74 D C 0.210 176.586 176.300 0.127 0.000 1.192 74 D CA 0.282 54.391 54.000 0.182 0.000 0.885 74 D CB 0.282 41.146 40.800 0.107 0.000 1.147 74 D HN 0.349 nan 8.370 nan 0.000 0.478 75 I N -1.865 118.787 120.570 0.137 0.000 2.957 75 I HA 0.423 4.594 4.170 0.002 0.000 0.310 75 I C -0.085 176.093 176.117 0.101 0.000 1.063 75 I CA -0.846 60.478 61.300 0.041 0.000 1.033 75 I CB 2.243 40.169 38.000 -0.124 0.000 1.230 75 I HN -0.069 nan 8.210 nan 0.000 0.447 76 E N 3.945 124.203 120.200 0.097 0.000 2.731 76 E HA 0.337 4.688 4.350 0.002 0.000 0.220 76 E C -1.614 175.051 176.600 0.108 0.000 1.087 76 E CA 0.076 56.517 56.400 0.068 0.000 1.020 76 E CB 0.954 30.655 29.700 0.002 0.000 1.339 76 E HN 0.641 nan 8.360 nan 0.000 0.444 77 F N 1.670 121.630 119.950 0.017 0.000 3.397 77 F HA 0.162 4.690 4.527 0.002 0.000 0.406 77 F C 0.613 176.453 175.800 0.068 0.000 1.166 77 F CA -0.516 57.499 58.000 0.025 0.000 1.322 77 F CB 0.697 39.703 39.000 0.010 0.000 2.322 77 F HN 0.019 nan 8.300 nan 0.000 0.709 78 N N 0.556 119.440 118.700 0.306 0.000 2.309 78 N HA -0.143 4.598 4.740 0.002 0.000 0.182 78 N C 1.966 177.603 175.510 0.212 0.000 1.018 78 N CA 1.241 54.402 53.050 0.185 0.000 0.876 78 N CB 0.194 38.716 38.487 0.059 0.000 0.972 78 N HN 0.432 nan 8.380 nan 0.000 0.434 79 S N 0.443 116.290 115.700 0.245 0.000 2.481 79 S HA 0.046 4.517 4.470 0.002 0.000 0.231 79 S C 1.544 176.162 174.600 0.029 0.000 0.996 79 S CA 0.301 58.587 58.200 0.144 0.000 0.942 79 S CB -0.069 63.261 63.200 0.217 0.000 0.768 79 S HN 0.464 nan 8.310 nan 0.000 0.520 80 I N -2.965 117.564 120.570 -0.069 0.000 4.018 80 I HA 0.370 4.541 4.170 0.002 0.000 0.337 80 I C 1.627 177.728 176.117 -0.027 0.000 1.327 80 I CA -0.433 60.759 61.300 -0.180 0.000 1.100 80 I CB -0.343 37.353 38.000 -0.506 0.000 1.025 80 I HN 0.273 nan 8.210 nan 0.000 0.396 81 W N 2.053 123.305 121.300 -0.080 0.000 2.381 81 W HA -0.093 4.568 4.660 0.002 0.000 0.301 81 W C 2.012 178.488 176.519 -0.072 0.000 1.205 81 W CA 1.737 59.075 57.345 -0.012 0.000 1.285 81 W CB -0.130 29.323 29.460 -0.013 0.000 1.133 81 W HN -0.061 nan 8.180 nan 0.000 0.521 82 V N 0.154 119.975 119.914 -0.155 0.000 2.407 82 V HA -0.326 3.795 4.120 0.002 0.000 0.248 82 V C 2.475 178.372 176.094 -0.329 0.000 1.055 82 V CA 2.211 64.235 62.300 -0.460 0.000 1.049 82 V CB -1.278 30.322 31.823 -0.372 0.000 0.662 82 V HN 0.331 nan 8.190 nan 0.000 0.455 83 S N -1.374 114.217 115.700 -0.182 0.000 2.383 83 S HA -0.216 4.255 4.470 0.002 0.000 0.227 83 S C 1.989 176.510 174.600 -0.132 0.000 1.026 83 S CA 1.541 59.661 58.200 -0.133 0.000 0.981 83 S CB -0.401 62.744 63.200 -0.091 0.000 0.818 83 S HN 0.666 nan 8.310 nan 0.000 0.472 84 Y N 2.392 122.532 120.300 -0.267 0.000 2.097 84 Y HA -0.129 4.422 4.550 0.002 0.000 0.282 84 Y C 2.216 177.935 175.900 -0.300 0.000 1.152 84 Y CA 1.689 59.639 58.100 -0.250 0.000 1.136 84 Y CB -0.981 37.337 38.460 -0.235 0.000 0.975 84 Y HN 0.104 nan 8.280 nan 0.000 0.498 85 V N 0.929 120.466 119.914 -0.628 0.000 2.255 85 V HA -0.353 3.768 4.120 0.002 0.000 0.247 85 V C 2.221 178.094 176.094 -0.369 0.000 1.051 85 V CA 2.428 64.343 62.300 -0.643 0.000 1.018 85 V CB -0.774 30.546 31.823 -0.839 0.000 0.641 85 V HN 0.442 nan 8.190 nan 0.000 0.445 86 E N -0.173 119.860 120.200 -0.278 0.000 2.219 86 E HA -0.224 4.127 4.350 0.002 0.000 0.198 86 E C 2.379 178.883 176.600 -0.159 0.000 0.998 86 E CA 1.502 57.792 56.400 -0.182 0.000 0.818 86 E CB -0.240 29.356 29.700 -0.174 0.000 0.741 86 E HN 0.500 nan 8.360 nan 0.000 0.477 87 S N 0.422 116.012 115.700 -0.182 0.000 2.368 87 S HA -0.045 4.426 4.470 0.002 0.000 0.224 87 S C 1.773 176.286 174.600 -0.144 0.000 1.029 87 S CA 0.750 58.868 58.200 -0.136 0.000 0.988 87 S CB 0.032 63.158 63.200 -0.123 0.000 0.838 87 S HN 0.197 nan 8.310 nan 0.000 0.462 88 L N 1.196 122.289 121.223 -0.216 0.000 2.558 88 L HA 0.125 4.466 4.340 0.002 0.000 0.225 88 L C 0.610 177.412 176.870 -0.112 0.000 1.128 88 L CA 0.251 54.981 54.840 -0.182 0.000 0.868 88 L CB -0.168 41.719 42.059 -0.288 0.000 1.006 88 L HN 0.329 nan 8.230 nan 0.000 0.454 89 T N -3.693 110.809 114.554 -0.088 0.000 2.907 89 T HA 0.531 4.883 4.350 0.002 0.000 0.292 89 T C -2.681 171.981 174.700 -0.063 0.000 1.043 89 T CA -2.229 59.849 62.100 -0.036 0.000 1.003 89 T CB 1.576 70.502 68.868 0.096 0.000 1.084 89 T HN -0.296 nan 8.240 nan 0.000 0.483 90 P HA 0.198 nan 4.420 nan 0.000 0.264 90 P C -2.448 174.857 177.300 0.009 0.000 1.179 90 P CA -0.655 62.348 63.100 -0.161 0.000 0.763 90 P CB -0.759 30.682 31.700 -0.432 0.000 0.806 91 P HA -0.023 nan 4.420 nan 0.000 0.264 91 P C -0.722 176.643 177.300 0.107 0.000 1.173 91 P CA 0.736 63.807 63.100 -0.049 0.000 0.761 91 P CB -0.040 31.623 31.700 -0.062 0.000 0.794 92 F N -0.417 119.576 119.950 0.071 0.000 2.715 92 F HA 0.609 5.138 4.527 0.002 0.000 0.318 92 F C 0.040 175.951 175.800 0.186 0.000 1.141 92 F CA -0.776 57.293 58.000 0.114 0.000 0.950 92 F CB 0.905 39.970 39.000 0.108 0.000 1.374 92 F HN 0.122 nan 8.300 nan 0.000 0.477 93 D N 0.169 120.836 120.400 0.446 0.000 2.331 93 D HA 0.325 4.966 4.640 0.002 0.000 0.300 93 D C 0.005 176.491 176.300 0.310 0.000 1.090 93 D CA 0.784 54.940 54.000 0.260 0.000 0.905 93 D CB 1.764 42.665 40.800 0.169 0.000 1.600 93 D HN 0.335 nan 8.370 nan 0.000 0.511 94 I N 1.526 122.284 120.570 0.313 0.000 2.730 94 I HA 0.353 4.524 4.170 0.002 0.000 0.298 94 I C -0.770 175.376 176.117 0.049 0.000 1.089 94 I CA -0.962 60.406 61.300 0.113 0.000 1.041 94 I CB 3.215 41.219 38.000 0.007 0.000 1.235 94 I HN -0.370 nan 8.210 nan 0.000 0.423 95 V N 5.085 124.897 119.914 -0.170 0.000 2.540 95 V HA 0.367 4.488 4.120 0.002 0.000 0.302 95 V C -1.263 174.648 176.094 -0.305 0.000 1.035 95 V CA -0.602 61.574 62.300 -0.207 0.000 0.873 95 V CB 1.880 33.408 31.823 -0.493 0.000 0.992 95 V HN 0.415 nan 8.190 nan 0.000 0.428 96 Y N 2.908 123.195 120.300 -0.022 0.000 2.417 96 Y HA 0.660 5.211 4.550 0.002 0.000 0.336 96 Y C 0.492 176.403 175.900 0.017 0.000 0.961 96 Y CA -0.061 58.041 58.100 0.003 0.000 1.215 96 Y CB 1.771 40.229 38.460 -0.003 0.000 1.120 96 Y HN 0.572 nan 8.280 nan 0.000 0.499 97 S N 1.155 116.926 115.700 0.117 0.000 2.533 97 S HA 0.582 5.053 4.470 0.002 0.000 0.271 97 S C 0.446 175.097 174.600 0.085 0.000 1.143 97 S CA -0.175 58.095 58.200 0.116 0.000 0.891 97 S CB 1.095 64.390 63.200 0.159 0.000 1.105 97 S HN 0.814 nan 8.310 nan 0.000 0.468 98 G N 2.260 111.101 108.800 0.068 0.000 3.126 98 G HA2 0.135 4.096 3.960 0.002 0.000 0.224 98 G HA3 0.135 4.096 3.960 0.002 0.000 0.224 98 G C 0.237 175.160 174.900 0.039 0.000 1.142 98 G CA -0.344 44.783 45.100 0.046 0.000 0.759 98 G HN 0.649 nan 8.290 nan 0.000 0.550 99 N N 0.986 119.714 118.700 0.047 0.000 2.430 99 N HA 0.304 5.046 4.740 0.002 0.000 0.265 99 N C -1.165 174.363 175.510 0.030 0.000 1.100 99 N CA -1.435 51.631 53.050 0.026 0.000 0.961 99 N CB 1.956 40.453 38.487 0.016 0.000 1.075 99 N HN -0.192 nan 8.380 nan 0.000 0.478 100 P HA -0.206 nan 4.420 nan 0.000 0.214 100 P C 1.360 178.666 177.300 0.010 0.000 1.163 100 P CA 0.697 63.806 63.100 0.015 0.000 0.889 100 P CB 0.121 31.823 31.700 0.003 0.000 0.790 101 L N -0.369 120.839 121.223 -0.024 0.000 1.989 101 L HA -0.156 4.185 4.340 0.002 0.000 0.211 101 L C 2.251 179.090 176.870 -0.053 0.000 1.071 101 L CA 1.930 56.734 54.840 -0.060 0.000 0.749 101 L CB -1.272 40.710 42.059 -0.129 0.000 0.890 101 L HN -0.196 nan 8.230 nan 0.000 0.431 102 V N -0.170 119.723 119.914 -0.036 0.000 2.490 102 V HA -0.284 3.837 4.120 0.002 0.000 0.250 102 V C 2.775 179.040 176.094 0.285 0.000 1.061 102 V CA 2.076 64.429 62.300 0.087 0.000 1.064 102 V CB -0.791 31.154 31.823 0.203 0.000 0.670 102 V HN 0.509 nan 8.190 nan 0.000 0.461 103 R N -0.294 120.321 120.500 0.192 0.000 2.062 103 R HA -0.092 4.249 4.340 0.002 0.000 0.229 103 R C 2.242 178.651 176.300 0.182 0.000 1.128 103 R CA 1.359 57.581 56.100 0.203 0.000 0.960 103 R CB -0.238 30.132 30.300 0.118 0.000 0.855 103 R HN 0.372 nan 8.270 nan 0.000 0.432 104 V N 1.431 121.412 119.914 0.112 0.000 2.343 104 V HA -0.249 3.872 4.120 0.002 0.000 0.247 104 V C 2.283 178.440 176.094 0.106 0.000 1.051 104 V CA 1.645 63.999 62.300 0.091 0.000 1.036 104 V CB -0.350 31.503 31.823 0.048 0.000 0.654 104 V HN 0.341 nan 8.190 nan 0.000 0.451 105 L N -1.780 119.495 121.223 0.086 0.000 2.093 105 L HA -0.105 4.236 4.340 0.002 0.000 0.208 105 L C 2.324 179.237 176.870 0.071 0.000 1.085 105 L CA 1.609 56.477 54.840 0.047 0.000 0.755 105 L CB -0.487 41.574 42.059 0.004 0.000 0.904 105 L HN 0.246 nan 8.230 nan 0.000 0.435 106 F N 0.062 120.125 119.950 0.189 0.000 2.234 106 F HA -0.104 4.424 4.527 0.002 0.000 0.296 106 F C 2.533 178.479 175.800 0.243 0.000 1.089 106 F CA 0.879 58.995 58.000 0.193 0.000 1.343 106 F CB 0.032 39.107 39.000 0.125 0.000 1.040 106 F HN 0.022 nan 8.300 nan 0.000 0.498 107 E N 0.123 120.536 120.200 0.355 0.000 2.106 107 E HA -0.188 4.163 4.350 0.002 0.000 0.192 107 E C 1.831 178.538 176.600 0.179 0.000 0.984 107 E CA 1.004 57.548 56.400 0.240 0.000 0.806 107 E CB -0.152 29.645 29.700 0.161 0.000 0.750 107 E HN 0.508 nan 8.360 nan 0.000 0.458 108 E N 0.286 120.579 120.200 0.155 0.000 2.268 108 E HA -0.089 4.262 4.350 0.002 0.000 0.195 108 E C 1.498 178.169 176.600 0.118 0.000 0.995 108 E CA 0.341 56.806 56.400 0.108 0.000 0.836 108 E CB 0.209 29.958 29.700 0.083 0.000 0.763 108 E HN 0.024 nan 8.360 nan 0.000 0.491 109 R N -0.410 120.200 120.500 0.184 0.000 2.334 109 R HA 0.087 4.428 4.340 0.002 0.000 0.220 109 R C 1.047 177.425 176.300 0.130 0.000 0.917 109 R CA 0.653 56.860 56.100 0.179 0.000 1.073 109 R CB 0.719 31.191 30.300 0.286 0.000 1.056 109 R HN 0.286 nan 8.270 nan 0.000 0.506 110 G N 0.396 109.273 108.800 0.128 0.000 2.175 110 G HA2 -0.299 3.662 3.960 0.002 0.000 0.244 110 G HA3 -0.299 3.662 3.960 0.002 0.000 0.244 110 G C -0.159 174.741 174.900 0.001 0.000 0.982 110 G CA -0.157 44.957 45.100 0.023 0.000 0.641 110 G HN 0.285 nan 8.290 nan 0.000 0.527 111 Y N 0.835 121.201 120.300 0.111 0.000 2.300 111 Y HA 0.508 5.059 4.550 0.002 0.000 0.328 111 Y C 1.012 176.945 175.900 0.056 0.000 1.270 111 Y CA -0.198 57.953 58.100 0.085 0.000 1.352 111 Y CB 0.632 39.168 38.460 0.127 0.000 1.286 111 Y HN 0.254 nan 8.280 nan 0.000 0.536 112 E N 1.094 121.398 120.200 0.174 0.000 2.338 112 E HA 0.407 4.758 4.350 0.002 0.000 0.272 112 E C -1.554 175.073 176.600 0.044 0.000 1.029 112 E CA -0.293 56.156 56.400 0.081 0.000 0.872 112 E CB 0.674 30.389 29.700 0.025 0.000 1.015 112 E HN 0.393 nan 8.360 nan 0.000 0.417 113 V N 4.816 124.735 119.914 0.008 0.000 2.588 113 V HA 0.379 4.501 4.120 0.002 0.000 0.304 113 V C -0.555 175.483 176.094 -0.094 0.000 1.042 113 V CA -0.802 61.470 62.300 -0.047 0.000 0.877 113 V CB 1.839 33.692 31.823 0.051 0.000 0.996 113 V HN 0.653 nan 8.190 nan 0.000 0.425 114 K N 3.490 123.767 120.400 -0.205 0.000 2.318 114 K HA 0.625 4.947 4.320 0.002 0.000 0.249 114 K C -0.701 175.881 176.600 -0.030 0.000 0.942 114 K CA -0.938 55.262 56.287 -0.146 0.000 0.808 114 K CB 2.661 35.007 32.500 -0.257 0.000 1.189 114 K HN 0.494 nan 8.250 nan 0.000 0.428 115 R N 2.829 123.349 120.500 0.033 0.000 2.298 115 R HA 0.215 4.556 4.340 0.002 0.000 0.310 115 R C -2.029 174.343 176.300 0.121 0.000 1.068 115 R CA -1.499 54.642 56.100 0.068 0.000 0.957 115 R CB 0.375 30.697 30.300 0.036 0.000 1.003 115 R HN 0.476 nan 8.270 nan 0.000 0.454 116 P HA 0.113 nan 4.420 nan 0.000 0.276 116 P C -0.801 176.498 177.300 -0.002 0.000 1.252 116 P CA -0.431 62.748 63.100 0.133 0.000 0.802 116 P CB 0.819 32.602 31.700 0.138 0.000 1.035 117 E N 0.718 120.862 120.200 -0.092 0.000 2.373 117 E HA 0.175 4.527 4.350 0.002 0.000 0.267 117 E C 0.003 176.320 176.600 -0.471 0.000 1.032 117 E CA -0.275 55.928 56.400 -0.328 0.000 0.889 117 E CB 0.352 29.727 29.700 -0.542 0.000 0.984 117 E HN 0.303 nan 8.360 nan 0.000 0.425 118 M N 2.620 121.973 119.600 -0.412 0.000 2.277 118 M HA 0.331 4.812 4.480 0.002 0.000 0.350 118 M C -0.710 175.311 176.300 -0.466 0.000 1.180 118 M CA -0.156 54.958 55.300 -0.310 0.000 1.103 118 M CB 0.129 32.648 32.600 -0.134 0.000 1.577 118 M HN 0.386 nan 8.290 nan 0.000 0.459 119 F N 1.926 121.903 119.950 0.045 0.000 2.460 119 F HA 0.258 4.786 4.527 0.002 0.000 0.341 119 F C 0.813 176.633 175.800 0.033 0.000 1.130 119 F CA -0.783 57.255 58.000 0.064 0.000 0.962 119 F CB 0.935 40.014 39.000 0.130 0.000 1.171 119 F HN 0.745 nan 8.300 nan 0.000 0.436 120 N N 1.789 120.524 118.700 0.059 0.000 2.738 120 N HA -0.221 4.520 4.740 0.002 0.000 0.249 120 N C 1.125 176.525 175.510 -0.183 0.000 1.047 120 N CA 0.379 53.330 53.050 -0.165 0.000 0.707 120 N CB -0.424 37.752 38.487 -0.519 0.000 0.937 120 N HN 0.651 nan 8.380 nan 0.000 0.545 121 R N 0.085 120.538 120.500 -0.079 0.000 2.193 121 R HA -0.042 4.299 4.340 0.002 0.000 0.229 121 R C 1.130 177.377 176.300 -0.087 0.000 1.110 121 R CA 1.195 57.258 56.100 -0.062 0.000 0.988 121 R CB 0.031 30.308 30.300 -0.039 0.000 0.871 121 R HN 0.480 nan 8.270 nan 0.000 0.458 122 K N -0.173 120.166 120.400 -0.102 0.000 2.439 122 K HA -0.096 4.225 4.320 0.002 0.000 0.197 122 K C 1.185 177.724 176.600 -0.102 0.000 1.041 122 K CA 0.899 57.135 56.287 -0.086 0.000 0.970 122 K CB 0.243 32.703 32.500 -0.066 0.000 0.773 122 K HN 0.322 nan 8.250 nan 0.000 0.479 123 E N -0.734 119.367 120.200 -0.165 0.000 2.406 123 E HA 0.056 4.407 4.350 0.002 0.000 0.204 123 E C -0.069 176.475 176.600 -0.094 0.000 0.820 123 E CA -0.039 56.270 56.400 -0.151 0.000 1.136 123 E CB 0.354 29.906 29.700 -0.247 0.000 1.129 123 E HN 0.234 nan 8.360 nan 0.000 0.530 124 Y N 1.986 122.132 120.300 -0.257 0.000 2.632 124 Y HA 0.265 4.816 4.550 0.002 0.000 0.336 124 Y C 0.085 175.520 175.900 -0.775 0.000 1.237 124 Y CA -0.681 57.089 58.100 -0.550 0.000 1.595 124 Y CB 0.618 38.884 38.460 -0.323 0.000 1.508 124 Y HN -0.122 nan 8.280 nan 0.000 0.480 125 S N 1.034 116.385 115.700 -0.581 0.000 2.616 125 S HA 0.315 4.786 4.470 0.002 0.000 0.276 125 S C 0.797 175.338 174.600 -0.098 0.000 1.159 125 S CA -0.182 57.870 58.200 -0.247 0.000 1.000 125 S CB 0.753 63.889 63.200 -0.107 0.000 1.117 125 S HN 0.761 nan 8.310 nan 0.000 0.464 126 G N 3.242 112.113 108.800 0.119 0.000 2.529 126 G HA2 -0.237 3.725 3.960 0.002 0.000 0.219 126 G HA3 -0.237 3.725 3.960 0.002 0.000 0.219 126 G C 1.270 176.197 174.900 0.045 0.000 1.177 126 G CA 1.948 47.145 45.100 0.161 0.000 0.773 126 G HN 0.779 nan 8.290 nan 0.000 0.573 127 T N 0.605 115.171 114.554 0.021 0.000 2.665 127 T HA -0.163 4.188 4.350 0.002 0.000 0.268 127 T C 2.224 176.914 174.700 -0.016 0.000 1.035 127 T CA 1.874 63.970 62.100 -0.006 0.000 1.151 127 T CB -0.199 68.664 68.868 -0.009 0.000 0.862 127 T HN 0.450 nan 8.240 nan 0.000 0.438 128 E N 0.730 120.918 120.200 -0.020 0.000 2.106 128 E HA -0.025 4.326 4.350 0.002 0.000 0.192 128 E C 1.975 178.572 176.600 -0.004 0.000 0.984 128 E CA 0.868 57.258 56.400 -0.016 0.000 0.806 128 E CB -0.507 29.176 29.700 -0.028 0.000 0.750 128 E HN 0.551 nan 8.360 nan 0.000 0.458 129 I N 0.253 120.817 120.570 -0.010 0.000 2.099 129 I HA -0.312 3.859 4.170 0.002 0.000 0.239 129 I C 2.615 178.680 176.117 -0.087 0.000 1.066 129 I CA 1.499 62.793 61.300 -0.010 0.000 1.324 129 I CB -0.279 37.726 38.000 0.009 0.000 1.037 129 I HN 0.068 nan 8.210 nan 0.000 0.401 130 R N 0.147 120.594 120.500 -0.088 0.000 2.091 130 R HA -0.221 4.120 4.340 0.002 0.000 0.238 130 R C 2.441 178.689 176.300 -0.086 0.000 1.136 130 R CA 1.659 57.685 56.100 -0.123 0.000 0.959 130 R CB -0.469 29.771 30.300 -0.099 0.000 0.856 130 R HN 0.300 nan 8.270 nan 0.000 0.437 131 R N 1.149 121.622 120.500 -0.044 0.000 2.091 131 R HA -0.143 4.198 4.340 0.002 0.000 0.238 131 R C 2.205 178.508 176.300 0.006 0.000 1.136 131 R CA 1.651 57.740 56.100 -0.018 0.000 0.959 131 R CB -0.050 30.246 30.300 -0.006 0.000 0.856 131 R HN 0.138 nan 8.270 nan 0.000 0.437 132 R N -0.273 120.245 120.500 0.030 0.000 2.096 132 R HA -0.075 4.266 4.340 0.002 0.000 0.235 132 R C 2.410 178.774 176.300 0.106 0.000 1.127 132 R CA 1.976 58.134 56.100 0.098 0.000 0.968 132 R CB -0.306 30.104 30.300 0.184 0.000 0.861 132 R HN 0.302 nan 8.270 nan 0.000 0.440 133 M N 0.432 120.007 119.600 -0.042 0.000 2.149 133 M HA -0.191 4.290 4.480 0.002 0.000 0.261 133 M C 2.141 178.445 176.300 0.006 0.000 1.064 133 M CA 1.619 56.860 55.300 -0.098 0.000 1.102 133 M CB -0.246 32.124 32.600 -0.383 0.000 1.369 133 M HN 0.155 nan 8.290 nan 0.000 0.408 134 L N 0.434 121.650 121.223 -0.012 0.000 2.072 134 L HA -0.182 4.159 4.340 0.002 0.000 0.205 134 L C 1.918 178.808 176.870 0.033 0.000 1.079 134 L CA 1.121 55.963 54.840 0.003 0.000 0.752 134 L CB -0.616 41.435 42.059 -0.013 0.000 0.906 134 L HN 0.480 nan 8.230 nan 0.000 0.436 135 N N -0.460 118.267 118.700 0.045 0.000 2.270 135 N HA 0.061 4.802 4.740 0.002 0.000 0.198 135 N C 1.065 176.617 175.510 0.069 0.000 1.117 135 N CA 0.727 53.806 53.050 0.049 0.000 0.845 135 N CB 0.615 39.127 38.487 0.041 0.000 0.980 135 N HN 0.210 nan 8.380 nan 0.000 0.486 136 G N -0.664 108.196 108.800 0.100 0.000 2.157 136 G HA2 -0.271 3.690 3.960 0.002 0.000 0.239 136 G HA3 -0.271 3.690 3.960 0.002 0.000 0.239 136 G C -0.406 174.570 174.900 0.128 0.000 0.982 136 G CA 0.100 45.267 45.100 0.111 0.000 0.650 136 G HN 0.503 nan 8.290 nan 0.000 0.527 137 E N 0.000 120.291 120.200 0.151 0.000 2.314 137 E HA 0.514 4.865 4.350 0.002 0.000 0.262 137 E C 0.151 176.881 176.600 0.217 0.000 1.093 137 E CA -0.604 55.885 56.400 0.149 0.000 0.908 137 E CB 0.806 30.582 29.700 0.128 0.000 1.091 137 E HN 0.105 nan 8.360 nan 0.000 0.425 138 K N 2.675 123.180 120.400 0.175 0.000 2.244 138 K HA 0.096 4.417 4.320 0.002 0.000 0.263 138 K C 0.144 176.881 176.600 0.227 0.000 1.103 138 K CA -0.272 56.092 56.287 0.127 0.000 0.966 138 K CB 0.381 32.908 32.500 0.044 0.000 1.429 138 K HN 0.664 nan 8.250 nan 0.000 0.434 139 W N 3.067 124.453 121.300 0.143 0.000 3.197 139 W HA 0.086 4.747 4.660 0.001 0.000 0.274 139 W C 0.288 176.808 176.519 0.002 0.000 1.297 139 W CA -0.063 57.312 57.345 0.049 0.000 1.662 139 W CB -0.087 29.396 29.460 0.038 0.000 1.106 139 W HN 0.444 nan 8.180 nan 0.000 0.663 140 E N 1.095 120.940 120.200 -0.592 0.000 2.268 140 E HA -0.213 4.138 4.350 0.002 0.000 0.195 140 E C 1.601 178.118 176.600 -0.138 0.000 0.995 140 E CA 1.671 57.693 56.400 -0.630 0.000 0.836 140 E CB -0.431 28.851 29.700 -0.696 0.000 0.763 140 E HN 0.649 nan 8.360 nan 0.000 0.491 141 H N -0.982 118.045 119.070 -0.073 0.000 2.556 141 H HA 0.123 4.680 4.556 0.002 0.000 0.268 141 H C 1.643 177.038 175.328 0.113 0.000 0.996 141 H CA 0.272 56.328 56.048 0.013 0.000 1.157 141 H CB -0.013 29.753 29.762 0.007 0.000 1.355 141 H HN 0.080 nan 8.280 nan 0.000 0.597 142 L N 0.934 122.003 121.223 -0.257 0.000 2.477 142 L HA 0.161 4.502 4.340 0.002 0.000 0.220 142 L C 0.450 177.310 176.870 -0.018 0.000 1.106 142 L CA -0.139 54.664 54.840 -0.062 0.000 0.851 142 L CB 0.472 42.501 42.059 -0.051 0.000 0.994 142 L HN 0.358 nan 8.230 nan 0.000 0.462 143 V N -4.635 115.322 119.914 0.073 0.000 3.046 143 V HA 0.625 4.746 4.120 0.002 0.000 0.316 143 V C -2.689 173.454 176.094 0.081 0.000 1.104 143 V CA -2.581 59.785 62.300 0.109 0.000 1.006 143 V CB 1.439 33.421 31.823 0.265 0.000 1.058 143 V HN -0.187 nan 8.190 nan 0.000 0.440 144 P HA 0.210 nan 4.420 nan 0.000 0.269 144 P C 0.540 177.887 177.300 0.079 0.000 1.209 144 P CA -0.068 63.087 63.100 0.093 0.000 0.776 144 P CB 0.463 32.252 31.700 0.148 0.000 0.876 145 K N 2.201 122.628 120.400 0.045 0.000 2.059 145 K HA -0.245 4.076 4.320 0.002 0.000 0.212 145 K C 1.874 178.489 176.600 0.025 0.000 1.050 145 K CA 2.146 58.446 56.287 0.023 0.000 0.927 145 K CB -0.723 31.778 32.500 0.002 0.000 0.714 145 K HN 0.497 nan 8.250 nan 0.000 0.447 146 A N 1.068 123.900 122.820 0.020 0.000 1.917 146 A HA -0.171 4.150 4.320 0.002 0.000 0.219 146 A C 2.399 179.989 177.584 0.011 0.000 1.182 146 A CA 1.845 53.882 52.037 0.001 0.000 0.633 146 A CB -0.712 18.273 19.000 -0.025 0.000 0.819 146 A HN 0.114 nan 8.150 nan 0.000 0.448 147 V N -0.446 119.500 119.914 0.053 0.000 2.358 147 V HA -0.230 3.891 4.120 0.002 0.000 0.246 147 V C 2.567 178.726 176.094 0.109 0.000 1.047 147 V CA 1.828 64.170 62.300 0.071 0.000 1.035 147 V CB -0.873 31.042 31.823 0.153 0.000 0.658 147 V HN 0.393 nan 8.190 nan 0.000 0.452 148 V N 0.519 120.525 119.914 0.153 0.000 2.220 148 V HA -0.355 3.766 4.120 0.002 0.000 0.250 148 V C 2.317 178.472 176.094 0.102 0.000 1.056 148 V CA 2.439 64.837 62.300 0.163 0.000 1.016 148 V CB -0.953 30.880 31.823 0.017 0.000 0.639 148 V HN 0.542 nan 8.190 nan 0.000 0.446 149 D N 0.120 120.546 120.400 0.043 0.000 2.303 149 D HA -0.218 4.423 4.640 0.002 0.000 0.190 149 D C 2.100 178.410 176.300 0.016 0.000 1.011 149 D CA 1.984 55.996 54.000 0.021 0.000 0.860 149 D CB -0.935 39.865 40.800 0.002 0.000 0.961 149 D HN 0.320 nan 8.370 nan 0.000 0.453 150 V N 0.884 120.793 119.914 -0.008 0.000 2.287 150 V HA -0.237 3.884 4.120 0.002 0.000 0.248 150 V C 2.576 178.636 176.094 -0.056 0.000 1.053 150 V CA 1.381 63.651 62.300 -0.049 0.000 1.027 150 V CB -0.449 31.316 31.823 -0.096 0.000 0.646 150 V HN 0.227 nan 8.190 nan 0.000 0.447 151 I N -0.681 119.863 120.570 -0.044 0.000 2.208 151 I HA -0.300 3.871 4.170 0.002 0.000 0.245 151 I C 2.602 178.764 176.117 0.075 0.000 1.097 151 I CA 1.683 62.967 61.300 -0.026 0.000 1.363 151 I CB -0.439 37.600 38.000 0.065 0.000 1.051 151 I HN 0.287 nan 8.210 nan 0.000 0.413 152 K N 0.674 121.139 120.400 0.108 0.000 2.032 152 K HA -0.279 4.042 4.320 0.002 0.000 0.209 152 K C 2.098 178.730 176.600 0.053 0.000 1.048 152 K CA 1.932 58.271 56.287 0.087 0.000 0.927 152 K CB -0.197 32.346 32.500 0.072 0.000 0.712 152 K HN 0.313 nan 8.250 nan 0.000 0.441 153 E N 1.021 121.239 120.200 0.030 0.000 2.114 153 E HA -0.227 4.124 4.350 0.002 0.000 0.199 153 E C 1.664 178.281 176.600 0.028 0.000 1.008 153 E CA 1.897 58.310 56.400 0.021 0.000 0.810 153 E CB -0.163 29.540 29.700 0.005 0.000 0.739 153 E HN 0.535 nan 8.360 nan 0.000 0.456 154 I N -2.458 118.127 120.570 0.025 0.000 3.956 154 I HA 0.195 4.366 4.170 0.002 0.000 0.333 154 I C -0.362 175.797 176.117 0.070 0.000 1.302 154 I CA -0.353 60.972 61.300 0.041 0.000 1.122 154 I CB 0.030 38.046 38.000 0.027 0.000 1.013 154 I HN -0.115 nan 8.210 nan 0.000 0.405 155 K N 1.859 122.303 120.400 0.073 0.000 3.451 155 K HA -0.180 4.142 4.320 0.002 0.000 0.273 155 K C 1.135 177.806 176.600 0.118 0.000 0.944 155 K CA 0.308 56.651 56.287 0.092 0.000 0.734 155 K CB -1.906 30.642 32.500 0.080 0.000 1.437 155 K HN 0.718 nan 8.250 nan 0.000 0.454 156 G N 0.153 109.043 108.800 0.150 0.000 2.430 156 G HA2 -0.114 3.847 3.960 0.002 0.000 0.216 156 G HA3 -0.114 3.847 3.960 0.002 0.000 0.216 156 G C 1.345 176.350 174.900 0.175 0.000 1.146 156 G CA 0.595 45.861 45.100 0.275 0.000 0.793 156 G HN 0.231 nan 8.290 nan 0.000 0.537 157 V N 0.710 120.700 119.914 0.126 0.000 2.295 157 V HA -0.180 3.941 4.120 0.002 0.000 0.246 157 V C 2.610 178.740 176.094 0.061 0.000 1.049 157 V CA 2.124 64.466 62.300 0.070 0.000 1.024 157 V CB -0.543 31.364 31.823 0.140 0.000 0.648 157 V HN 0.426 nan 8.190 nan 0.000 0.447 158 E N -0.050 120.199 120.200 0.080 0.000 2.038 158 E HA -0.287 4.064 4.350 0.002 0.000 0.195 158 E C 2.463 179.092 176.600 0.047 0.000 1.000 158 E CA 1.634 58.072 56.400 0.064 0.000 0.803 158 E CB -0.245 29.497 29.700 0.069 0.000 0.750 158 E HN 0.433 nan 8.360 nan 0.000 0.448 159 R N 0.565 121.096 120.500 0.052 0.000 2.094 159 R HA -0.222 4.119 4.340 0.002 0.000 0.239 159 R C 2.387 178.681 176.300 -0.009 0.000 1.137 159 R CA 1.438 57.557 56.100 0.032 0.000 0.943 159 R CB -0.344 29.969 30.300 0.022 0.000 0.850 159 R HN 0.128 nan 8.270 nan 0.000 0.433 160 L N 1.226 122.424 121.223 -0.043 0.000 2.046 160 L HA -0.133 4.208 4.340 0.002 0.000 0.208 160 L C 2.328 179.175 176.870 -0.038 0.000 1.077 160 L CA 1.761 56.553 54.840 -0.081 0.000 0.747 160 L CB -0.427 41.561 42.059 -0.118 0.000 0.896 160 L HN 0.165 nan 8.230 nan 0.000 0.432 161 R N -0.897 119.597 120.500 -0.010 0.000 2.092 161 R HA -0.129 4.212 4.340 0.002 0.000 0.231 161 R C 2.201 178.506 176.300 0.008 0.000 1.119 161 R CA 1.214 57.316 56.100 0.003 0.000 0.970 161 R CB -0.227 30.085 30.300 0.021 0.000 0.864 161 R HN 0.305 nan 8.270 nan 0.000 0.440 162 K N 0.644 121.053 120.400 0.015 0.000 2.097 162 K HA -0.095 4.226 4.320 0.002 0.000 0.206 162 K C 1.935 178.542 176.600 0.012 0.000 1.049 162 K CA 1.129 57.427 56.287 0.019 0.000 0.933 162 K CB -0.053 32.466 32.500 0.030 0.000 0.717 162 K HN 0.125 nan 8.250 nan 0.000 0.442 163 L N 0.419 121.644 121.223 0.005 0.000 2.313 163 L HA -0.001 4.340 4.340 0.002 0.000 0.214 163 L C 1.213 178.079 176.870 -0.007 0.000 1.119 163 L CA -0.180 54.660 54.840 0.002 0.000 0.809 163 L CB -0.257 41.794 42.059 -0.013 0.000 0.933 163 L HN 0.126 nan 8.230 nan 0.000 0.449 164 A N 0.000 122.813 122.820 -0.011 0.000 2.254 164 A HA 0.000 4.321 4.320 0.002 0.000 0.244 164 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 164 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 164 A HN 0.000 nan 8.150 nan 0.000 0.486