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 3c80_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRYCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.742 176.300 -0.931 0.000 1.140 1 M CA 0.000 54.760 55.300 -0.900 0.000 0.988 1 M CB 0.000 31.695 32.600 -1.508 0.000 1.302 2 N N 2.412 120.684 118.700 -0.713 0.000 3.039 2 N HA 0.509 5.249 4.740 -0.001 0.000 0.257 2 N C -0.070 175.301 175.510 -0.232 0.000 1.497 2 N CA -0.850 52.011 53.050 -0.315 0.000 0.861 2 N CB 0.336 38.787 38.487 -0.059 0.000 1.479 2 N HN 0.546 nan 8.380 nan 0.000 0.547 3 I N -0.349 120.202 120.570 -0.033 0.000 2.248 3 I HA -0.070 4.099 4.170 -0.001 0.000 0.248 3 I C 1.103 177.090 176.117 -0.217 0.000 1.107 3 I CA 1.451 62.680 61.300 -0.118 0.000 1.373 3 I CB -0.603 37.298 38.000 -0.166 0.000 1.055 3 I HN 0.615 nan 8.210 nan 0.000 0.418 4 F N 0.852 120.728 119.950 -0.123 0.000 2.113 4 F HA -0.138 4.389 4.527 -0.001 0.000 0.297 4 F C 2.503 178.349 175.800 0.078 0.000 1.103 4 F CA 1.695 59.663 58.000 -0.053 0.000 1.248 4 F CB -0.754 38.183 39.000 -0.106 0.000 0.999 4 F HN 0.110 nan 8.300 nan 0.000 0.475 5 E N -0.182 120.086 120.200 0.112 0.000 2.150 5 E HA -0.237 4.113 4.350 -0.001 0.000 0.193 5 E C 2.201 178.754 176.600 -0.079 0.000 0.985 5 E CA 1.123 57.522 56.400 -0.003 0.000 0.814 5 E CB -0.265 29.354 29.700 -0.135 0.000 0.752 5 E HN 0.430 nan 8.360 nan 0.000 0.466 6 M N 0.652 120.127 119.600 -0.208 0.000 2.077 6 M HA -0.156 4.323 4.480 -0.001 0.000 0.261 6 M C 2.088 178.317 176.300 -0.117 0.000 1.070 6 M CA 1.496 56.599 55.300 -0.329 0.000 1.125 6 M CB 0.028 32.370 32.600 -0.430 0.000 1.339 6 M HN 0.123 nan 8.290 nan 0.000 0.409 7 L N -0.171 121.013 121.223 -0.066 0.000 2.217 7 L HA -0.159 4.180 4.340 -0.001 0.000 0.211 7 L C 2.541 179.356 176.870 -0.092 0.000 1.107 7 L CA 0.695 55.481 54.840 -0.090 0.000 0.783 7 L CB -0.549 41.388 42.059 -0.203 0.000 0.919 7 L HN 0.323 nan 8.230 nan 0.000 0.442 8 R N 0.902 121.398 120.500 -0.007 0.000 2.115 8 R HA -0.109 4.230 4.340 -0.001 0.000 0.230 8 R C 1.903 178.174 176.300 -0.048 0.000 1.111 8 R CA 1.606 57.641 56.100 -0.108 0.000 0.976 8 R CB -0.476 29.832 30.300 0.014 0.000 0.870 8 R HN 0.294 nan 8.270 nan 0.000 0.445 9 I N 0.244 120.829 120.570 0.024 0.000 2.277 9 I HA -0.178 3.991 4.170 -0.001 0.000 0.243 9 I C 1.348 177.515 176.117 0.084 0.000 1.094 9 I CA 1.374 62.720 61.300 0.076 0.000 1.393 9 I CB -0.286 37.824 38.000 0.184 0.000 1.078 9 I HN 0.146 nan 8.210 nan 0.000 0.417 10 D N 0.556 121.029 120.400 0.121 0.000 2.178 10 D HA -0.132 4.507 4.640 -0.001 0.000 0.202 10 D C 2.022 178.366 176.300 0.074 0.000 0.974 10 D CA 1.044 55.117 54.000 0.121 0.000 0.841 10 D CB -0.053 40.853 40.800 0.176 0.000 0.953 10 D HN 0.328 nan 8.370 nan 0.000 0.478 11 E N 0.057 120.268 120.200 0.018 0.000 2.307 11 E HA 0.204 4.553 4.350 -0.001 0.000 0.195 11 E C 1.372 177.978 176.600 0.010 0.000 0.975 11 E CA 0.467 56.888 56.400 0.035 0.000 0.878 11 E CB 0.572 30.262 29.700 -0.016 0.000 0.845 11 E HN 0.199 nan 8.360 nan 0.000 0.488 12 G N 1.432 110.205 108.800 -0.044 0.000 2.782 12 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.228 12 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.228 12 G C -0.967 173.883 174.900 -0.084 0.000 1.372 12 G CA -0.142 44.920 45.100 -0.063 0.000 0.862 12 G HN 0.187 nan 8.290 nan 0.000 0.547 13 L N -0.039 121.136 121.223 -0.081 0.000 2.441 13 L HA 0.868 5.208 4.340 -0.001 0.000 0.270 13 L C -0.165 176.672 176.870 -0.055 0.000 0.973 13 L CA -0.560 54.245 54.840 -0.057 0.000 0.842 13 L CB 1.578 43.605 42.059 -0.052 0.000 1.239 13 L HN 0.798 nan 8.230 nan 0.000 0.406 14 R N 5.315 125.808 120.500 -0.012 0.000 2.538 14 R HA 0.478 4.818 4.340 -0.001 0.000 0.292 14 R C -0.017 176.340 176.300 0.095 0.000 1.008 14 R CA -0.696 55.395 56.100 -0.016 0.000 0.896 14 R CB 1.804 31.984 30.300 -0.201 0.000 1.187 14 R HN 0.686 nan 8.270 nan 0.000 0.440 15 L N 1.423 122.686 121.223 0.067 0.000 2.591 15 L HA 0.205 4.545 4.340 -0.001 0.000 0.228 15 L C 0.222 177.148 176.870 0.093 0.000 1.133 15 L CA 0.691 55.577 54.840 0.076 0.000 0.880 15 L CB -0.234 41.851 42.059 0.044 0.000 1.033 15 L HN 0.284 nan 8.230 nan 0.000 0.450 16 K N 1.012 121.487 120.400 0.124 0.000 2.259 16 K HA 0.481 4.800 4.320 -0.001 0.000 0.252 16 K C -0.264 176.461 176.600 0.208 0.000 0.936 16 K CA -0.919 55.444 56.287 0.126 0.000 0.810 16 K CB 2.800 35.358 32.500 0.095 0.000 1.143 16 K HN -0.082 nan 8.250 nan 0.000 0.427 17 I N 3.598 124.254 120.570 0.143 0.000 2.845 17 I HA -0.148 4.021 4.170 -0.001 0.000 0.296 17 I C -0.005 176.260 176.117 0.247 0.000 1.216 17 I CA 0.670 62.052 61.300 0.138 0.000 1.438 17 I CB -0.427 37.589 38.000 0.027 0.000 1.342 17 I HN 0.612 nan 8.210 nan 0.000 0.577 18 Y N 4.370 124.769 120.300 0.166 0.000 2.715 18 Y HA 0.632 5.182 4.550 -0.001 0.000 0.331 18 Y C -1.089 174.924 175.900 0.189 0.000 1.197 18 Y CA -1.545 56.651 58.100 0.162 0.000 1.079 18 Y CB 0.966 39.483 38.460 0.096 0.000 1.298 18 Y HN 0.255 nan 8.280 nan 0.000 0.477 19 K N 1.957 122.470 120.400 0.188 0.000 2.159 19 K HA 0.228 4.547 4.320 -0.001 0.000 0.266 19 K C -0.964 175.697 176.600 0.102 0.000 0.975 19 K CA -0.818 55.461 56.287 -0.012 0.000 0.865 19 K CB 0.948 33.408 32.500 -0.066 0.000 1.087 19 K HN 0.815 nan 8.250 nan 0.000 0.446 20 D N 0.555 120.944 120.400 -0.018 0.000 2.478 20 D HA -0.052 4.587 4.640 -0.001 0.000 0.269 20 D C 1.143 177.481 176.300 0.064 0.000 1.232 20 D CA -0.306 53.765 54.000 0.118 0.000 1.059 20 D CB 0.204 41.057 40.800 0.089 0.000 1.104 20 D HN 0.576 nan 8.370 nan 0.000 0.566 21 T N -2.591 112.017 114.554 0.090 0.000 2.869 21 T HA -0.193 4.156 4.350 -0.001 0.000 0.270 21 T C 1.005 175.685 174.700 -0.033 0.000 1.082 21 T CA 1.143 63.267 62.100 0.040 0.000 1.123 21 T CB -0.273 68.635 68.868 0.067 0.000 0.856 21 T HN 0.415 nan 8.240 nan 0.000 0.499 22 E N 0.806 120.955 120.200 -0.085 0.000 2.479 22 E HA 0.258 4.608 4.350 -0.001 0.000 0.193 22 E C 1.619 177.898 176.600 -0.535 0.000 1.049 22 E CA 0.567 56.812 56.400 -0.258 0.000 0.870 22 E CB 0.064 29.638 29.700 -0.210 0.000 0.944 22 E HN 0.757 nan 8.360 nan 0.000 0.492 23 G N 1.162 109.743 108.800 -0.366 0.000 2.132 23 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.234 23 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.234 23 G C -0.197 174.420 174.900 -0.471 0.000 0.989 23 G CA -0.026 44.843 45.100 -0.384 0.000 0.676 23 G HN 0.284 nan 8.290 nan 0.000 0.522 24 Y N -0.602 119.586 120.300 -0.187 0.000 2.342 24 Y HA 0.545 5.095 4.550 -0.001 0.000 0.334 24 Y C 0.982 176.731 175.900 -0.252 0.000 1.067 24 Y CA -1.444 56.516 58.100 -0.233 0.000 1.128 24 Y CB 0.911 39.295 38.460 -0.126 0.000 1.200 24 Y HN 0.179 nan 8.280 nan 0.000 0.464 25 Y N 2.345 122.686 120.300 0.070 0.000 2.802 25 Y HA 0.022 4.571 4.550 -0.001 0.000 0.333 25 Y C 0.546 176.353 175.900 -0.155 0.000 1.244 25 Y CA 0.501 58.566 58.100 -0.059 0.000 1.558 25 Y CB 0.163 38.611 38.460 -0.020 0.000 1.233 25 Y HN 0.540 nan 8.280 nan 0.000 0.547 26 T N 4.980 119.421 114.554 -0.190 0.000 2.883 26 T HA 0.680 5.029 4.350 -0.001 0.000 0.296 26 T C -1.208 173.266 174.700 -0.376 0.000 1.117 26 T CA -0.733 61.154 62.100 -0.354 0.000 1.006 26 T CB 2.052 70.568 68.868 -0.587 0.000 1.191 26 T HN 0.510 nan 8.240 nan 0.000 0.508 27 I N -0.139 120.406 120.570 -0.043 0.000 3.006 27 I HA 0.566 4.736 4.170 -0.001 0.000 0.306 27 I C 0.685 176.961 176.117 0.266 0.000 1.250 27 I CA 0.253 61.660 61.300 0.178 0.000 0.996 27 I CB 1.639 39.726 38.000 0.145 0.000 1.261 27 I HN 0.882 nan 8.210 nan 0.000 0.442 28 G N 5.235 114.187 108.800 0.253 0.000 2.596 28 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.304 28 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.304 28 G C 0.018 175.005 174.900 0.144 0.000 1.189 28 G CA 0.469 45.670 45.100 0.168 0.000 0.986 28 G HN 0.702 nan 8.290 nan 0.000 0.548 29 I N 2.732 123.342 120.570 0.067 0.000 2.448 29 I HA 0.473 4.643 4.170 -0.001 0.000 0.284 29 I C 1.394 177.582 176.117 0.118 0.000 1.135 29 I CA 0.717 61.956 61.300 -0.102 0.000 1.207 29 I CB 0.192 37.799 38.000 -0.656 0.000 1.548 29 I HN 1.717 nan 8.210 nan 0.000 0.543 30 G N 2.709 111.667 108.800 0.264 0.000 2.198 30 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.260 30 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.260 30 G C 0.178 175.259 174.900 0.301 0.000 1.025 30 G CA 0.081 45.400 45.100 0.364 0.000 0.769 30 G HN 0.763 nan 8.290 nan 0.000 0.507 31 H N -0.197 118.973 119.070 0.166 0.000 2.969 31 H HA 0.515 5.070 4.556 -0.001 0.000 0.269 31 H C 0.734 176.066 175.328 0.006 0.000 1.223 31 H CA -0.880 55.212 56.048 0.074 0.000 1.400 31 H CB 0.246 30.064 29.762 0.093 0.000 1.500 31 H HN 0.347 nan 8.280 nan 0.000 0.486 32 L N 5.511 126.485 121.223 -0.414 0.000 2.513 32 L HA 0.016 4.355 4.340 -0.001 0.000 0.272 32 L C -0.042 176.583 176.870 -0.409 0.000 1.187 32 L CA 0.579 55.227 54.840 -0.320 0.000 0.895 32 L CB 0.179 42.077 42.059 -0.268 0.000 1.147 32 L HN 0.876 nan 8.230 nan 0.000 0.483 33 L N 3.117 124.249 121.223 -0.150 0.000 2.221 33 L HA 0.227 4.567 4.340 -0.001 0.000 0.202 33 L C 0.831 177.671 176.870 -0.049 0.000 1.074 33 L CA 0.867 55.679 54.840 -0.047 0.000 0.795 33 L CB -0.006 42.088 42.059 0.058 0.000 0.960 33 L HN 0.835 nan 8.230 nan 0.000 0.458 34 T N -2.125 112.406 114.554 -0.038 0.000 2.831 34 T HA 0.162 4.511 4.350 -0.001 0.000 0.333 34 T C -0.577 174.048 174.700 -0.124 0.000 1.684 34 T CA -0.668 61.395 62.100 -0.063 0.000 1.049 34 T CB 1.328 70.206 68.868 0.016 0.000 1.518 34 T HN -0.036 nan 8.240 nan 0.000 0.491 35 K N 1.073 121.327 120.400 -0.243 0.000 2.404 35 K HA 0.201 4.520 4.320 -0.001 0.000 0.194 35 K C 0.782 177.344 176.600 -0.063 0.000 1.023 35 K CA -0.108 55.899 56.287 -0.468 0.000 1.094 35 K CB 0.420 32.525 32.500 -0.660 0.000 0.841 35 K HN 0.453 nan 8.250 nan 0.000 0.523 36 S N 1.896 117.608 115.700 0.021 0.000 2.548 36 S HA 0.137 4.606 4.470 -0.001 0.000 0.277 36 S C -1.929 172.775 174.600 0.173 0.000 1.315 36 S CA -1.390 56.864 58.200 0.090 0.000 1.050 36 S CB 0.864 64.109 63.200 0.075 0.000 0.918 36 S HN -0.072 nan 8.310 nan 0.000 0.497 37 P HA 0.074 nan 4.420 nan 0.000 0.242 37 P C -0.115 177.335 177.300 0.251 0.000 1.197 37 P CA 0.284 63.467 63.100 0.138 0.000 0.765 37 P CB 0.068 31.819 31.700 0.084 0.000 0.936 38 S N 0.251 116.093 115.700 0.237 0.000 2.422 38 S HA 0.195 4.665 4.470 -0.001 0.000 0.298 38 S C 0.968 175.640 174.600 0.120 0.000 1.118 38 S CA -0.707 57.599 58.200 0.176 0.000 1.083 38 S CB 0.078 63.328 63.200 0.082 0.000 0.971 38 S HN -0.108 nan 8.310 nan 0.000 0.478 39 L N 5.865 127.081 121.223 -0.011 0.000 2.191 39 L HA 0.042 4.382 4.340 -0.001 0.000 0.212 39 L C 1.707 178.420 176.870 -0.262 0.000 1.103 39 L CA 1.834 56.406 54.840 -0.447 0.000 0.769 39 L CB -0.621 41.214 42.059 -0.373 0.000 0.908 39 L HN 0.643 nan 8.230 nan 0.000 0.438 40 N N -0.258 118.377 118.700 -0.109 0.000 2.270 40 N HA -0.026 4.714 4.740 -0.001 0.000 0.181 40 N C 1.835 177.311 175.510 -0.057 0.000 1.016 40 N CA 1.236 54.242 53.050 -0.073 0.000 0.870 40 N CB -0.286 38.180 38.487 -0.034 0.000 0.979 40 N HN 0.494 nan 8.380 nan 0.000 0.431 41 A N 0.613 123.413 122.820 -0.033 0.000 1.902 41 A HA 0.023 4.342 4.320 -0.001 0.000 0.217 41 A C 2.283 179.854 177.584 -0.022 0.000 1.181 41 A CA 1.828 53.859 52.037 -0.009 0.000 0.623 41 A CB -0.924 18.090 19.000 0.024 0.000 0.818 41 A HN 0.295 nan 8.150 nan 0.000 0.443 42 A N -0.092 122.692 122.820 -0.059 0.000 1.877 42 A HA -0.174 4.145 4.320 -0.001 0.000 0.216 42 A C 2.119 179.658 177.584 -0.074 0.000 1.186 42 A CA 1.801 53.794 52.037 -0.073 0.000 0.620 42 A CB -0.467 18.386 19.000 -0.245 0.000 0.822 42 A HN 0.520 nan 8.150 nan 0.000 0.443 43 K N -0.416 119.918 120.400 -0.111 0.000 2.103 43 K HA -0.126 4.194 4.320 -0.001 0.000 0.207 43 K C 2.443 179.022 176.600 -0.035 0.000 1.048 43 K CA 1.378 57.622 56.287 -0.073 0.000 0.930 43 K CB -0.233 32.219 32.500 -0.080 0.000 0.716 43 K HN 0.473 nan 8.250 nan 0.000 0.444 44 S N 1.016 116.698 115.700 -0.029 0.000 2.355 44 S HA -0.142 4.328 4.470 -0.001 0.000 0.222 44 S C 1.803 176.402 174.600 -0.002 0.000 1.031 44 S CA 1.139 59.331 58.200 -0.013 0.000 0.993 44 S CB -0.044 63.150 63.200 -0.011 0.000 0.859 44 S HN 0.194 nan 8.310 nan 0.000 0.453 45 E N 0.941 121.143 120.200 0.004 0.000 2.118 45 E HA -0.127 4.222 4.350 -0.001 0.000 0.195 45 E C 2.069 178.692 176.600 0.038 0.000 0.992 45 E CA 0.863 57.279 56.400 0.025 0.000 0.804 45 E CB -0.648 29.072 29.700 0.033 0.000 0.741 45 E HN 0.474 nan 8.360 nan 0.000 0.458 46 L N 2.002 123.242 121.223 0.028 0.000 1.994 46 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 46 L C 1.535 178.410 176.870 0.008 0.000 1.071 46 L CA 2.012 56.869 54.840 0.027 0.000 0.745 46 L CB -0.608 41.461 42.059 0.016 0.000 0.892 46 L HN -0.084 nan 8.230 nan 0.000 0.431 47 D N -0.410 119.991 120.400 0.001 0.000 2.144 47 D HA -0.225 4.414 4.640 -0.001 0.000 0.199 47 D C 2.114 178.414 176.300 -0.001 0.000 0.984 47 D CA 1.431 55.430 54.000 -0.003 0.000 0.834 47 D CB -0.100 40.697 40.800 -0.005 0.000 0.955 47 D HN 0.452 nan 8.370 nan 0.000 0.465 48 K N 0.856 121.259 120.400 0.004 0.000 2.057 48 K HA -0.072 4.248 4.320 -0.001 0.000 0.207 48 K C 2.010 178.613 176.600 0.004 0.000 1.049 48 K CA 1.297 57.587 56.287 0.005 0.000 0.931 48 K CB -0.031 32.475 32.500 0.010 0.000 0.714 48 K HN 0.014 nan 8.250 nan 0.000 0.440 49 A N 1.154 123.978 122.820 0.007 0.000 1.902 49 A HA -0.100 4.219 4.320 -0.001 0.000 0.217 49 A C 2.007 179.570 177.584 -0.036 0.000 1.181 49 A CA 1.318 53.347 52.037 -0.014 0.000 0.623 49 A CB -0.385 18.598 19.000 -0.029 0.000 0.818 49 A HN 0.321 nan 8.150 nan 0.000 0.443 50 I N -1.574 118.978 120.570 -0.029 0.000 2.584 50 I HA 0.094 4.264 4.170 -0.001 0.000 0.255 50 I C 1.788 177.897 176.117 -0.013 0.000 1.145 50 I CA 1.474 62.759 61.300 -0.025 0.000 1.462 50 I CB -1.532 36.457 38.000 -0.019 0.000 1.102 50 I HN 0.550 nan 8.210 nan 0.000 0.433 51 G N 2.653 111.448 108.800 -0.009 0.000 2.140 51 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.211 51 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.211 51 G C 0.303 175.200 174.900 -0.004 0.000 1.013 51 G CA 0.302 45.399 45.100 -0.005 0.000 0.705 51 G HN 0.638 nan 8.290 nan 0.000 0.508 52 R N -2.004 118.494 120.500 -0.004 0.000 2.728 52 R HA 0.411 4.751 4.340 -0.001 0.000 0.274 52 R C -1.305 174.993 176.300 -0.003 0.000 1.032 52 R CA -0.880 55.218 56.100 -0.003 0.000 0.866 52 R CB 0.061 30.360 30.300 -0.002 0.000 1.263 52 R HN 0.032 nan 8.270 nan 0.000 0.475 53 N N 0.313 119.011 118.700 -0.003 0.000 2.402 53 N HA 0.192 4.931 4.740 -0.001 0.000 0.252 53 N C -0.161 175.348 175.510 -0.003 0.000 1.118 53 N CA -0.375 52.672 53.050 -0.004 0.000 0.945 53 N CB 0.831 39.316 38.487 -0.004 0.000 1.147 53 N HN 0.475 nan 8.380 nan 0.000 0.495 54 C N 1.280 120.578 119.300 -0.003 0.000 2.634 54 C HA 0.217 4.677 4.460 -0.001 0.000 0.268 54 C C 1.078 176.067 174.990 -0.001 0.000 1.322 54 C CA -0.414 58.603 59.018 -0.000 0.000 1.737 54 C CB -1.386 26.355 27.740 0.002 0.000 1.976 54 C HN 0.861 nan 8.230 nan 0.000 0.547 55 N N 0.288 118.984 118.700 -0.007 0.000 2.727 55 N HA -0.150 4.590 4.740 -0.001 0.000 0.249 55 N C 0.867 176.371 175.510 -0.010 0.000 1.048 55 N CA 1.358 54.402 53.050 -0.010 0.000 0.714 55 N CB -1.305 37.179 38.487 -0.005 0.000 0.959 55 N HN 0.866 nan 8.380 nan 0.000 0.544 56 G N -2.887 105.906 108.800 -0.013 0.000 2.168 56 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.263 56 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.263 56 G C -0.031 174.879 174.900 0.017 0.000 0.977 56 G CA 0.565 45.659 45.100 -0.009 0.000 0.659 56 G HN 0.831 nan 8.290 nan 0.000 0.533 57 V N 1.644 121.569 119.914 0.018 0.000 2.709 57 V HA 0.811 4.931 4.120 -0.001 0.000 0.308 57 V C 0.442 176.551 176.094 0.025 0.000 1.062 57 V CA -0.399 61.918 62.300 0.028 0.000 0.901 57 V CB 1.976 33.813 31.823 0.023 0.000 1.003 57 V HN 0.755 nan 8.190 nan 0.000 0.425 58 I N 0.657 121.246 120.570 0.033 0.000 3.239 58 I HA 0.890 5.059 4.170 -0.001 0.000 0.314 58 I C 0.130 176.263 176.117 0.027 0.000 1.126 58 I CA -0.642 60.674 61.300 0.027 0.000 0.973 58 I CB 2.584 40.601 38.000 0.028 0.000 1.252 58 I HN 0.660 nan 8.210 nan 0.000 0.463 59 T N -1.123 113.444 114.554 0.022 0.000 2.881 59 T HA 0.319 4.669 4.350 -0.001 0.000 0.278 59 T C 0.742 175.459 174.700 0.027 0.000 0.982 59 T CA -0.452 61.660 62.100 0.021 0.000 0.989 59 T CB 1.866 70.744 68.868 0.016 0.000 1.058 59 T HN 0.909 nan 8.240 nan 0.000 0.529 60 K N 0.117 120.532 120.400 0.024 0.000 2.057 60 K HA -0.158 4.161 4.320 -0.001 0.000 0.207 60 K C 1.472 178.094 176.600 0.037 0.000 1.049 60 K CA 1.765 58.069 56.287 0.028 0.000 0.931 60 K CB -0.364 32.148 32.500 0.020 0.000 0.714 60 K HN 0.591 nan 8.250 nan 0.000 0.440 61 D N 0.804 121.222 120.400 0.029 0.000 2.097 61 D HA -0.152 4.487 4.640 -0.001 0.000 0.195 61 D C 1.723 178.046 176.300 0.039 0.000 0.989 61 D CA 1.305 55.323 54.000 0.030 0.000 0.827 61 D CB -0.098 40.712 40.800 0.018 0.000 0.966 61 D HN 0.371 nan 8.370 nan 0.000 0.456 62 E N 0.441 120.659 120.200 0.030 0.000 2.077 62 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 62 E C 2.096 178.721 176.600 0.041 0.000 0.989 62 E CA 1.023 57.438 56.400 0.026 0.000 0.800 62 E CB -0.075 29.634 29.700 0.014 0.000 0.746 62 E HN 0.206 nan 8.360 nan 0.000 0.452 63 A N 1.435 124.288 122.820 0.055 0.000 1.883 63 A HA -0.273 4.047 4.320 -0.001 0.000 0.217 63 A C 1.957 179.627 177.584 0.144 0.000 1.186 63 A CA 1.746 53.831 52.037 0.080 0.000 0.624 63 A CB -0.518 18.521 19.000 0.066 0.000 0.822 63 A HN 0.167 nan 8.150 nan 0.000 0.444 64 E N -0.661 119.630 120.200 0.152 0.000 2.153 64 E HA -0.199 4.150 4.350 -0.001 0.000 0.194 64 E C 2.086 178.824 176.600 0.230 0.000 0.988 64 E CA 1.374 57.923 56.400 0.248 0.000 0.811 64 E CB -0.090 29.707 29.700 0.162 0.000 0.746 64 E HN 0.658 nan 8.360 nan 0.000 0.466 65 K N 0.744 121.222 120.400 0.130 0.000 2.026 65 K HA -0.135 4.184 4.320 -0.001 0.000 0.208 65 K C 2.057 178.724 176.600 0.112 0.000 1.048 65 K CA 0.944 57.286 56.287 0.093 0.000 0.929 65 K CB -0.024 32.502 32.500 0.043 0.000 0.713 65 K HN 0.101 nan 8.250 nan 0.000 0.439 66 L N 0.236 121.515 121.223 0.093 0.000 2.083 66 L HA -0.156 4.184 4.340 -0.001 0.000 0.209 66 L C 2.346 179.373 176.870 0.262 0.000 1.083 66 L CA 1.141 56.013 54.840 0.053 0.000 0.752 66 L CB -0.396 41.580 42.059 -0.139 0.000 0.899 66 L HN 0.281 nan 8.230 nan 0.000 0.433 67 F N 1.251 121.301 119.950 0.166 0.000 2.069 67 F HA -0.305 4.221 4.527 -0.001 0.000 0.298 67 F C 2.372 178.357 175.800 0.308 0.000 1.113 67 F CA 1.425 59.590 58.000 0.274 0.000 1.214 67 F CB 0.026 39.179 39.000 0.256 0.000 0.978 67 F HN 0.229 nan 8.300 nan 0.000 0.474 68 N N 0.642 119.496 118.700 0.257 0.000 2.166 68 N HA -0.205 4.534 4.740 -0.001 0.000 0.186 68 N C 1.593 177.183 175.510 0.133 0.000 1.019 68 N CA 1.533 54.700 53.050 0.194 0.000 0.856 68 N CB -0.756 37.825 38.487 0.156 0.000 0.993 68 N HN 0.511 nan 8.380 nan 0.000 0.426 69 Q N 0.343 120.222 119.800 0.132 0.000 2.084 69 Q HA -0.112 4.227 4.340 -0.001 0.000 0.202 69 Q C 1.001 177.062 176.000 0.102 0.000 0.978 69 Q CA 1.180 57.040 55.803 0.095 0.000 0.844 69 Q CB -0.059 28.725 28.738 0.076 0.000 0.898 69 Q HN 0.376 nan 8.270 nan 0.000 0.426 70 D N 0.052 120.557 120.400 0.174 0.000 2.097 70 D HA -0.114 4.525 4.640 -0.001 0.000 0.197 70 D C 2.052 178.451 176.300 0.164 0.000 0.984 70 D CA 0.882 54.978 54.000 0.161 0.000 0.826 70 D CB -0.257 40.699 40.800 0.259 0.000 0.973 70 D HN 0.026 nan 8.370 nan 0.000 0.460 71 V N 1.176 121.192 119.914 0.170 0.000 2.255 71 V HA -0.265 3.854 4.120 -0.001 0.000 0.247 71 V C 1.862 177.938 176.094 -0.030 0.000 1.051 71 V CA 1.987 64.279 62.300 -0.013 0.000 1.018 71 V CB -0.563 30.909 31.823 -0.583 0.000 0.641 71 V HN 0.057 nan 8.190 nan 0.000 0.445 72 D N -0.023 120.369 120.400 -0.013 0.000 2.123 72 D HA -0.146 4.493 4.640 -0.001 0.000 0.196 72 D C 2.167 178.456 176.300 -0.018 0.000 0.992 72 D CA 1.514 55.510 54.000 -0.006 0.000 0.833 72 D CB -0.280 40.535 40.800 0.025 0.000 0.954 72 D HN 0.438 nan 8.370 nan 0.000 0.455 73 A N 0.642 123.459 122.820 -0.004 0.000 1.902 73 A HA -0.079 4.241 4.320 -0.001 0.000 0.217 73 A C 2.273 179.832 177.584 -0.043 0.000 1.181 73 A CA 2.046 54.069 52.037 -0.024 0.000 0.623 73 A CB -0.964 18.024 19.000 -0.021 0.000 0.818 73 A HN 0.253 nan 8.150 nan 0.000 0.443 74 A N -0.554 122.252 122.820 -0.024 0.000 1.908 74 A HA -0.029 4.290 4.320 -0.001 0.000 0.218 74 A C 2.244 179.786 177.584 -0.069 0.000 1.181 74 A CA 1.956 53.979 52.037 -0.022 0.000 0.627 74 A CB -0.940 18.104 19.000 0.073 0.000 0.818 74 A HN 0.426 nan 8.150 nan 0.000 0.445 75 V N -0.295 119.565 119.914 -0.089 0.000 2.307 75 V HA -0.188 3.931 4.120 -0.001 0.000 0.245 75 V C 2.690 178.652 176.094 -0.219 0.000 1.045 75 V CA 1.944 64.130 62.300 -0.189 0.000 1.024 75 V CB -0.822 30.906 31.823 -0.159 0.000 0.651 75 V HN 0.405 nan 8.190 nan 0.000 0.449 76 R N 0.883 121.300 120.500 -0.138 0.000 2.105 76 R HA -0.112 4.228 4.340 -0.001 0.000 0.239 76 R C 2.353 178.579 176.300 -0.123 0.000 1.135 76 R CA 1.529 57.556 56.100 -0.121 0.000 0.967 76 R CB -1.498 28.757 30.300 -0.075 0.000 0.861 76 R HN 0.566 nan 8.270 nan 0.000 0.442 77 G N 0.465 109.199 108.800 -0.109 0.000 2.433 77 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.216 77 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.216 77 G C 1.687 176.518 174.900 -0.115 0.000 1.186 77 G CA 0.761 45.804 45.100 -0.094 0.000 0.779 77 G HN 0.305 nan 8.290 nan 0.000 0.543 78 I N 0.563 121.038 120.570 -0.159 0.000 2.163 78 I HA -0.171 3.999 4.170 -0.001 0.000 0.243 78 I C 2.698 178.687 176.117 -0.213 0.000 1.085 78 I CA 0.828 62.015 61.300 -0.189 0.000 1.347 78 I CB -0.194 37.626 38.000 -0.300 0.000 1.044 78 I HN 0.113 nan 8.210 nan 0.000 0.408 79 L N -0.068 120.986 121.223 -0.281 0.000 2.187 79 L HA -0.201 4.139 4.340 -0.001 0.000 0.213 79 L C 2.241 179.036 176.870 -0.124 0.000 1.100 79 L CA 1.318 56.023 54.840 -0.226 0.000 0.765 79 L CB -0.498 41.421 42.059 -0.233 0.000 0.904 79 L HN 0.241 nan 8.230 nan 0.000 0.437 80 R N -0.826 119.613 120.500 -0.103 0.000 2.362 80 R HA 0.082 4.421 4.340 -0.001 0.000 0.227 80 R C 0.575 176.845 176.300 -0.051 0.000 0.905 80 R CA -0.211 55.849 56.100 -0.066 0.000 1.067 80 R CB 0.182 30.447 30.300 -0.058 0.000 1.078 80 R HN 0.176 nan 8.270 nan 0.000 0.516 81 N N 0.694 119.360 118.700 -0.056 0.000 2.414 81 N HA 0.080 4.820 4.740 -0.001 0.000 0.256 81 N C 0.586 176.083 175.510 -0.022 0.000 1.029 81 N CA 0.076 53.105 53.050 -0.036 0.000 0.948 81 N CB 1.653 40.118 38.487 -0.036 0.000 1.102 81 N HN 0.053 nan 8.380 nan 0.000 0.496 82 A N 4.602 127.413 122.820 -0.014 0.000 1.986 82 A HA -0.185 4.135 4.320 -0.001 0.000 0.220 82 A C 2.003 179.590 177.584 0.004 0.000 1.171 82 A CA 1.577 53.611 52.037 -0.005 0.000 0.640 82 A CB -0.081 18.916 19.000 -0.004 0.000 0.811 82 A HN 0.765 nan 8.150 nan 0.000 0.451 83 K N -1.018 119.385 120.400 0.006 0.000 2.211 83 K HA 0.261 4.580 4.320 -0.001 0.000 0.201 83 K C 1.729 178.344 176.600 0.025 0.000 1.052 83 K CA 0.547 56.844 56.287 0.016 0.000 0.973 83 K CB -0.089 32.422 32.500 0.019 0.000 0.766 83 K HN 0.461 nan 8.250 nan 0.000 0.466 84 L N 0.443 121.676 121.223 0.017 0.000 2.162 84 L HA -0.039 4.301 4.340 -0.001 0.000 0.205 84 L C 2.335 179.237 176.870 0.053 0.000 1.086 84 L CA 0.823 55.683 54.840 0.032 0.000 0.778 84 L CB -0.240 41.822 42.059 0.004 0.000 0.928 84 L HN 0.079 nan 8.230 nan 0.000 0.446 85 K N 0.621 121.031 120.400 0.016 0.000 2.034 85 K HA -0.190 4.130 4.320 -0.001 0.000 0.214 85 K C -0.578 176.076 176.600 0.089 0.000 1.051 85 K CA 1.951 58.254 56.287 0.027 0.000 0.931 85 K CB -0.824 31.669 32.500 -0.012 0.000 0.715 85 K HN 0.169 nan 8.250 nan 0.000 0.446 86 P HA -0.131 nan 4.420 nan 0.000 0.218 86 P C 1.377 178.738 177.300 0.101 0.000 1.149 86 P CA 1.162 64.306 63.100 0.073 0.000 0.817 86 P CB -0.031 31.697 31.700 0.046 0.000 0.785 87 V N -0.871 119.111 119.914 0.113 0.000 2.270 87 V HA -0.248 3.871 4.120 -0.001 0.000 0.245 87 V C 2.608 178.820 176.094 0.196 0.000 1.043 87 V CA 1.687 64.068 62.300 0.136 0.000 1.014 87 V CB -1.747 30.150 31.823 0.123 0.000 0.645 87 V HN -0.033 nan 8.190 nan 0.000 0.447 88 Y N 1.639 121.986 120.300 0.079 0.000 2.114 88 Y HA -0.298 4.251 4.550 -0.002 0.000 0.282 88 Y C 2.388 178.336 175.900 0.080 0.000 1.165 88 Y CA 2.240 60.382 58.100 0.069 0.000 1.148 88 Y CB -0.323 38.104 38.460 -0.055 0.000 0.972 88 Y HN 0.278 nan 8.280 nan 0.000 0.504 89 D N -0.803 119.748 120.400 0.252 0.000 2.218 89 D HA -0.153 4.486 4.640 -0.001 0.000 0.204 89 D C 2.342 178.711 176.300 0.114 0.000 0.976 89 D CA 1.480 55.578 54.000 0.163 0.000 0.853 89 D CB -0.373 40.514 40.800 0.145 0.000 0.939 89 D HN 0.480 nan 8.370 nan 0.000 0.481 90 S N -0.765 115.006 115.700 0.119 0.000 2.527 90 S HA 0.035 4.505 4.470 -0.001 0.000 0.222 90 S C 0.874 175.562 174.600 0.146 0.000 0.985 90 S CA -0.154 58.114 58.200 0.113 0.000 0.921 90 S CB -0.063 63.196 63.200 0.098 0.000 0.772 90 S HN 0.067 nan 8.310 nan 0.000 0.529 91 L N 2.376 123.693 121.223 0.157 0.000 2.375 91 L HA 0.487 4.826 4.340 -0.001 0.000 0.268 91 L C -0.019 176.883 176.870 0.053 0.000 1.058 91 L CA -1.115 53.822 54.840 0.161 0.000 0.803 91 L CB 0.892 43.059 42.059 0.181 0.000 1.212 91 L HN 0.279 nan 8.230 nan 0.000 0.451 92 D N 0.493 120.853 120.400 -0.067 0.000 2.371 92 D HA 0.259 4.899 4.640 -0.001 0.000 0.242 92 D C 0.937 176.886 176.300 -0.585 0.000 1.218 92 D CA -0.103 53.773 54.000 -0.206 0.000 0.945 92 D CB 0.982 41.666 40.800 -0.193 0.000 1.137 92 D HN 0.559 nan 8.370 nan 0.000 0.464 93 A N 0.691 123.116 122.820 -0.659 0.000 1.940 93 A HA -0.164 4.156 4.320 -0.001 0.000 0.219 93 A C 2.096 179.172 177.584 -0.846 0.000 1.176 93 A CA 1.574 52.967 52.037 -1.074 0.000 0.631 93 A CB -1.027 17.707 19.000 -0.442 0.000 0.814 93 A HN 0.454 nan 8.150 nan 0.000 0.446 94 V N -0.020 119.550 119.914 -0.574 0.000 2.244 94 V HA -0.279 3.840 4.120 -0.001 0.000 0.244 94 V C 2.606 178.274 176.094 -0.709 0.000 1.042 94 V CA 2.237 64.136 62.300 -0.669 0.000 1.006 94 V CB -0.871 30.489 31.823 -0.773 0.000 0.641 94 V HN 0.546 nan 8.190 nan 0.000 0.446 95 R N -0.056 120.086 120.500 -0.598 0.000 2.103 95 R HA -0.234 4.105 4.340 -0.001 0.000 0.242 95 R C 2.415 178.510 176.300 -0.341 0.000 1.142 95 R CA 2.229 58.045 56.100 -0.473 0.000 0.960 95 R CB -0.816 29.308 30.300 -0.293 0.000 0.858 95 R HN 0.817 nan 8.270 nan 0.000 0.439 96 Y N -0.708 119.445 120.300 -0.245 0.000 2.403 96 Y HA -0.110 4.439 4.550 -0.001 0.000 0.291 96 Y C 2.025 177.850 175.900 -0.124 0.000 1.143 96 Y CA -0.200 57.778 58.100 -0.203 0.000 1.257 96 Y CB -1.240 36.911 38.460 -0.515 0.000 0.984 96 Y HN -0.061 nan 8.280 nan 0.000 0.550 97 C N 1.042 120.315 119.300 -0.045 0.000 2.435 97 C HA 0.014 4.473 4.460 -0.001 0.000 0.279 97 C C 3.171 178.091 174.990 -0.117 0.000 1.321 97 C CA 1.149 60.179 59.018 0.020 0.000 1.752 97 C CB -1.612 26.164 27.740 0.061 0.000 1.959 97 C HN 0.796 nan 8.230 nan 0.000 0.500 98 A N -0.153 122.423 122.820 -0.406 0.000 1.933 98 A HA -0.125 4.195 4.320 -0.001 0.000 0.218 98 A C 2.005 179.392 177.584 -0.329 0.000 1.175 98 A CA 1.454 53.108 52.037 -0.638 0.000 0.628 98 A CB -0.518 17.462 19.000 -1.700 0.000 0.814 98 A HN 0.496 nan 8.150 nan 0.000 0.444 99 L N -0.198 120.986 121.223 -0.066 0.000 2.072 99 L HA -0.030 4.310 4.340 -0.001 0.000 0.205 99 L C 2.222 179.180 176.870 0.147 0.000 1.079 99 L CA 1.546 56.543 54.840 0.261 0.000 0.752 99 L CB -0.405 41.891 42.059 0.394 0.000 0.906 99 L HN 0.416 nan 8.230 nan 0.000 0.436 100 I N -0.255 120.409 120.570 0.156 0.000 2.163 100 I HA -0.337 3.833 4.170 -0.001 0.000 0.243 100 I C 2.421 178.600 176.117 0.103 0.000 1.085 100 I CA 1.460 62.834 61.300 0.124 0.000 1.347 100 I CB -0.643 37.431 38.000 0.125 0.000 1.044 100 I HN 0.435 nan 8.210 nan 0.000 0.408 101 N N 1.228 119.966 118.700 0.064 0.000 2.036 101 N HA -0.237 4.502 4.740 -0.001 0.000 0.195 101 N C 1.973 177.549 175.510 0.109 0.000 1.037 101 N CA 2.014 55.110 53.050 0.076 0.000 0.855 101 N CB -0.185 38.338 38.487 0.060 0.000 1.033 101 N HN 0.274 nan 8.380 nan 0.000 0.423 102 M N 0.077 119.687 119.600 0.017 0.000 2.073 102 M HA -0.178 4.302 4.480 -0.001 0.000 0.258 102 M C 2.289 178.526 176.300 -0.104 0.000 1.070 102 M CA 1.366 56.565 55.300 -0.170 0.000 1.103 102 M CB -0.344 32.028 32.600 -0.379 0.000 1.321 102 M HN -0.023 nan 8.290 nan 0.000 0.405 103 V N -0.057 119.836 119.914 -0.034 0.000 2.287 103 V HA -0.290 3.830 4.120 -0.001 0.000 0.248 103 V C 2.117 178.240 176.094 0.048 0.000 1.053 103 V CA 2.041 64.330 62.300 -0.018 0.000 1.027 103 V CB -0.838 30.980 31.823 -0.008 0.000 0.646 103 V HN 0.373 nan 8.190 nan 0.000 0.447 104 F N 0.707 120.643 119.950 -0.024 0.000 2.091 104 F HA -0.301 4.225 4.527 -0.001 0.000 0.299 104 F C 2.651 178.464 175.800 0.021 0.000 1.103 104 F CA 2.545 60.553 58.000 0.013 0.000 1.228 104 F CB -0.310 38.721 39.000 0.051 0.000 0.984 104 F HN 0.156 nan 8.300 nan 0.000 0.477 105 Q N 0.016 120.002 119.800 0.309 0.000 2.079 105 Q HA -0.190 4.149 4.340 -0.001 0.000 0.200 105 Q C 1.872 177.921 176.000 0.081 0.000 0.974 105 Q CA 2.036 57.971 55.803 0.219 0.000 0.840 105 Q CB -0.108 28.779 28.738 0.250 0.000 0.898 105 Q HN 0.657 nan 8.270 nan 0.000 0.430 106 M N -2.734 116.864 119.600 -0.004 0.000 2.300 106 M HA 0.429 4.908 4.480 -0.001 0.000 0.313 106 M C 0.283 176.562 176.300 -0.036 0.000 0.988 106 M CA 0.394 55.684 55.300 -0.017 0.000 1.012 106 M CB 1.596 34.163 32.600 -0.055 0.000 1.586 106 M HN 0.089 nan 8.290 nan 0.000 0.562 107 G N 1.894 110.659 108.800 -0.057 0.000 2.705 107 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.686 107 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.686 107 G C -0.119 174.747 174.900 -0.057 0.000 1.285 107 G CA 0.044 45.106 45.100 -0.063 0.000 0.800 107 G HN 0.547 nan 8.290 nan 0.000 0.611 108 E N -0.200 119.967 120.200 -0.054 0.000 2.033 108 E HA -0.199 4.151 4.350 -0.001 0.000 0.199 108 E C 2.616 179.200 176.600 -0.026 0.000 1.011 108 E CA 2.376 58.749 56.400 -0.046 0.000 0.815 108 E CB -0.250 29.422 29.700 -0.047 0.000 0.755 108 E HN 0.664 nan 8.360 nan 0.000 0.451 109 T N 0.007 114.551 114.554 -0.017 0.000 2.699 109 T HA -0.174 4.176 4.350 -0.001 0.000 0.268 109 T C 1.665 176.384 174.700 0.031 0.000 1.036 109 T CA 1.242 63.344 62.100 0.004 0.000 1.147 109 T CB -0.772 68.096 68.868 0.001 0.000 0.862 109 T HN 0.442 nan 8.240 nan 0.000 0.446 110 G N 1.339 110.156 108.800 0.029 0.000 2.480 110 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.216 110 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.216 110 G C 1.704 176.684 174.900 0.133 0.000 1.200 110 G CA 1.215 46.365 45.100 0.082 0.000 0.782 110 G HN 0.462 nan 8.290 nan 0.000 0.554 111 V N 1.708 121.602 119.914 -0.033 0.000 2.407 111 V HA -0.099 4.021 4.120 -0.001 0.000 0.248 111 V C 3.305 179.415 176.094 0.026 0.000 1.055 111 V CA 1.830 64.025 62.300 -0.175 0.000 1.049 111 V CB -1.040 30.632 31.823 -0.250 0.000 0.662 111 V HN 0.484 nan 8.190 nan 0.000 0.455 112 A N 0.793 123.636 122.820 0.038 0.000 2.131 112 A HA -0.078 4.241 4.320 -0.001 0.000 0.220 112 A C 2.253 179.901 177.584 0.108 0.000 1.158 112 A CA 1.683 53.754 52.037 0.055 0.000 0.665 112 A CB -0.903 18.113 19.000 0.027 0.000 0.795 112 A HN 0.573 nan 8.150 nan 0.000 0.460 113 G N -2.002 106.903 108.800 0.175 0.000 2.712 113 G HA2 0.112 4.072 3.960 -0.001 0.000 0.212 113 G HA3 0.112 4.072 3.960 -0.001 0.000 0.212 113 G C 0.526 175.533 174.900 0.179 0.000 1.142 113 G CA -0.145 45.049 45.100 0.156 0.000 0.789 113 G HN 0.470 nan 8.290 nan 0.000 0.535 114 F N 2.299 122.237 119.950 -0.019 0.000 2.705 114 F HA 0.143 4.668 4.527 -0.002 0.000 0.355 114 F C 2.019 177.806 175.800 -0.022 0.000 1.172 114 F CA -0.575 57.415 58.000 -0.018 0.000 1.332 114 F CB -0.111 38.868 39.000 -0.035 0.000 1.621 114 F HN -0.039 nan 8.300 nan 0.000 0.605 115 T N -0.236 114.373 114.554 0.091 0.000 2.592 115 T HA -0.298 4.052 4.350 -0.001 0.000 0.267 115 T C 1.988 176.710 174.700 0.036 0.000 1.060 115 T CA 1.895 64.025 62.100 0.049 0.000 1.167 115 T CB -0.153 68.724 68.868 0.016 0.000 0.863 115 T HN 0.435 nan 8.240 nan 0.000 0.431 116 N N 1.112 119.822 118.700 0.017 0.000 2.104 116 N HA -0.066 4.674 4.740 -0.001 0.000 0.190 116 N C 2.206 177.725 175.510 0.016 0.000 1.024 116 N CA 1.394 54.447 53.050 0.005 0.000 0.853 116 N CB -0.556 37.923 38.487 -0.013 0.000 1.008 116 N HN 0.340 nan 8.380 nan 0.000 0.424 117 S N 1.537 117.271 115.700 0.057 0.000 2.368 117 S HA 0.054 4.523 4.470 -0.001 0.000 0.224 117 S C 2.238 176.833 174.600 -0.008 0.000 1.029 117 S CA 0.467 58.694 58.200 0.046 0.000 0.988 117 S CB -0.298 62.991 63.200 0.149 0.000 0.838 117 S HN 0.217 nan 8.310 nan 0.000 0.462 118 L N 1.296 122.533 121.223 0.024 0.000 1.990 118 L HA -0.188 4.152 4.340 -0.001 0.000 0.213 118 L C 2.829 179.692 176.870 -0.011 0.000 1.072 118 L CA 1.669 56.509 54.840 0.001 0.000 0.755 118 L CB -0.529 41.551 42.059 0.035 0.000 0.889 118 L HN 0.299 nan 8.230 nan 0.000 0.432 119 R N 0.218 120.713 120.500 -0.009 0.000 2.083 119 R HA -0.205 4.135 4.340 -0.001 0.000 0.237 119 R C 2.331 178.596 176.300 -0.059 0.000 1.137 119 R CA 1.753 57.837 56.100 -0.027 0.000 0.951 119 R CB -0.206 30.081 30.300 -0.022 0.000 0.851 119 R HN 0.283 nan 8.270 nan 0.000 0.434 120 M N 0.449 120.012 119.600 -0.062 0.000 2.159 120 M HA -0.177 4.303 4.480 -0.001 0.000 0.263 120 M C 2.255 178.463 176.300 -0.153 0.000 1.063 120 M CA 1.522 56.763 55.300 -0.099 0.000 1.110 120 M CB -0.156 32.404 32.600 -0.066 0.000 1.374 120 M HN 0.226 nan 8.290 nan 0.000 0.411 121 L N -0.524 120.642 121.223 -0.096 0.000 2.017 121 L HA -0.249 4.090 4.340 -0.001 0.000 0.208 121 L C 2.596 179.406 176.870 -0.101 0.000 1.073 121 L CA 1.495 56.308 54.840 -0.045 0.000 0.745 121 L CB -0.663 41.391 42.059 -0.008 0.000 0.894 121 L HN 0.374 nan 8.230 nan 0.000 0.432 122 Q N -0.190 119.574 119.800 -0.059 0.000 2.135 122 Q HA -0.258 4.082 4.340 -0.001 0.000 0.204 122 Q C 2.127 178.050 176.000 -0.129 0.000 0.981 122 Q CA 1.553 57.328 55.803 -0.046 0.000 0.856 122 Q CB 0.080 28.807 28.738 -0.019 0.000 0.902 122 Q HN 0.516 nan 8.270 nan 0.000 0.425 123 Q N -0.177 119.515 119.800 -0.180 0.000 2.472 123 Q HA -0.039 4.300 4.340 -0.001 0.000 0.208 123 Q C -0.264 175.510 176.000 -0.378 0.000 0.958 123 Q CA 0.448 56.122 55.803 -0.215 0.000 0.932 123 Q CB 0.339 28.974 28.738 -0.171 0.000 1.007 123 Q HN 0.196 nan 8.270 nan 0.000 0.508 124 K N 0.162 120.173 120.400 -0.648 0.000 3.192 124 K HA -0.189 4.131 4.320 -0.001 0.000 0.278 124 K C -0.731 175.101 176.600 -1.281 0.000 1.164 124 K CA 0.491 55.952 56.287 -1.377 0.000 0.816 124 K CB -1.239 30.752 32.500 -0.849 0.000 1.256 124 K HN 0.268 nan 8.250 nan 0.000 0.497 125 R N 0.268 120.319 120.500 -0.747 0.000 3.570 125 R HA 0.095 4.434 4.340 -0.001 0.000 0.233 125 R C 0.757 176.924 176.300 -0.220 0.000 1.492 125 R CA -0.353 55.510 56.100 -0.396 0.000 1.504 125 R CB -0.206 29.966 30.300 -0.213 0.000 1.314 125 R HN 0.276 nan 8.270 nan 0.000 0.687 126 W N 0.681 121.984 121.300 0.004 0.000 2.302 126 W HA -0.251 4.410 4.660 0.001 0.000 0.320 126 W C 1.265 177.795 176.519 0.018 0.000 1.241 126 W CA 0.641 57.996 57.345 0.017 0.000 1.264 126 W CB -0.113 29.363 29.460 0.027 0.000 1.154 126 W HN 0.357 nan 8.180 nan 0.000 0.483 127 D N -0.063 120.474 120.400 0.228 0.000 2.117 127 D HA -0.136 4.503 4.640 -0.001 0.000 0.198 127 D C 1.850 178.200 176.300 0.083 0.000 0.982 127 D CA 1.435 55.516 54.000 0.135 0.000 0.828 127 D CB -0.468 40.388 40.800 0.093 0.000 0.967 127 D HN 0.258 nan 8.370 nan 0.000 0.464 128 E N 0.328 120.557 120.200 0.050 0.000 2.110 128 E HA -0.114 4.236 4.350 -0.001 0.000 0.193 128 E C 2.053 178.667 176.600 0.023 0.000 0.988 128 E CA 0.925 57.335 56.400 0.017 0.000 0.804 128 E CB -0.040 29.651 29.700 -0.015 0.000 0.745 128 E HN 0.208 nan 8.360 nan 0.000 0.458 129 A N 1.588 124.432 122.820 0.040 0.000 1.877 129 A HA -0.128 4.191 4.320 -0.001 0.000 0.216 129 A C 2.432 180.053 177.584 0.061 0.000 1.186 129 A CA 1.702 53.760 52.037 0.036 0.000 0.620 129 A CB -0.771 18.260 19.000 0.052 0.000 0.822 129 A HN 0.296 nan 8.150 nan 0.000 0.443 130 A N -0.703 122.180 122.820 0.104 0.000 1.940 130 A HA -0.043 4.276 4.320 -0.001 0.000 0.219 130 A C 2.256 179.871 177.584 0.053 0.000 1.176 130 A CA 1.940 54.046 52.037 0.115 0.000 0.631 130 A CB -0.910 18.171 19.000 0.135 0.000 0.814 130 A HN 0.395 nan 8.150 nan 0.000 0.446 131 V N 0.845 120.774 119.914 0.026 0.000 2.307 131 V HA -0.234 3.885 4.120 -0.001 0.000 0.245 131 V C 2.501 178.580 176.094 -0.026 0.000 1.045 131 V CA 2.053 64.341 62.300 -0.021 0.000 1.024 131 V CB -0.837 30.978 31.823 -0.014 0.000 0.651 131 V HN 0.752 nan 8.190 nan 0.000 0.449 132 N N 0.218 118.922 118.700 0.007 0.000 2.120 132 N HA -0.147 4.593 4.740 -0.001 0.000 0.188 132 N C 1.913 177.464 175.510 0.068 0.000 1.024 132 N CA 1.423 54.483 53.050 0.017 0.000 0.852 132 N CB -0.093 38.406 38.487 0.020 0.000 1.003 132 N HN 0.419 nan 8.380 nan 0.000 0.424 133 L N 0.796 122.099 121.223 0.133 0.000 2.127 133 L HA -0.141 4.198 4.340 -0.001 0.000 0.211 133 L C 2.433 179.476 176.870 0.288 0.000 1.089 133 L CA 1.251 56.282 54.840 0.317 0.000 0.757 133 L CB -0.362 41.918 42.059 0.368 0.000 0.899 133 L HN 0.190 nan 8.230 nan 0.000 0.434 134 A N -0.563 122.249 122.820 -0.013 0.000 2.167 134 A HA -0.078 4.242 4.320 -0.001 0.000 0.214 134 A C 1.193 178.617 177.584 -0.266 0.000 1.151 134 A CA 0.568 52.361 52.037 -0.407 0.000 0.735 134 A CB -0.229 18.210 19.000 -0.936 0.000 0.802 134 A HN 0.267 nan 8.150 nan 0.000 0.467 135 K N 1.865 122.219 120.400 -0.076 0.000 2.307 135 K HA 0.267 4.587 4.320 -0.001 0.000 0.240 135 K C -0.638 175.985 176.600 0.037 0.000 1.214 135 K CA 0.213 56.482 56.287 -0.030 0.000 1.149 135 K CB -0.117 32.361 32.500 -0.038 0.000 1.668 135 K HN 0.470 nan 8.250 nan 0.000 0.314 136 S N -0.911 114.867 115.700 0.130 0.000 2.547 136 S HA 0.262 4.731 4.470 -0.001 0.000 0.270 136 S C 0.549 175.301 174.600 0.255 0.000 1.150 136 S CA -1.190 57.125 58.200 0.191 0.000 0.850 136 S CB 1.975 65.409 63.200 0.390 0.000 1.118 136 S HN 0.530 nan 8.310 nan 0.000 0.461 137 R N 0.186 120.817 120.500 0.218 0.000 2.091 137 R HA -0.147 4.192 4.340 -0.001 0.000 0.238 137 R C 1.873 178.350 176.300 0.295 0.000 1.136 137 R CA 2.223 58.448 56.100 0.208 0.000 0.959 137 R CB -0.589 29.814 30.300 0.171 0.000 0.856 137 R HN 0.784 nan 8.270 nan 0.000 0.437 138 W N 0.809 122.234 121.300 0.208 0.000 2.290 138 W HA -0.342 4.319 4.660 0.000 0.000 0.323 138 W C 1.945 178.589 176.519 0.207 0.000 1.260 138 W CA 2.106 59.586 57.345 0.225 0.000 1.266 138 W CB -1.122 28.530 29.460 0.320 0.000 1.149 138 W HN 0.266 nan 8.180 nan 0.000 0.482 139 Y N 1.529 121.781 120.300 -0.081 0.000 2.181 139 Y HA -0.225 4.325 4.550 -0.001 0.000 0.288 139 Y C 2.168 177.967 175.900 -0.169 0.000 1.146 139 Y CA 2.723 60.617 58.100 -0.344 0.000 1.164 139 Y CB -0.980 37.376 38.460 -0.174 0.000 0.982 139 Y HN 0.035 nan 8.280 nan 0.000 0.515 140 N N -0.590 118.142 118.700 0.055 0.000 2.270 140 N HA -0.153 4.587 4.740 -0.001 0.000 0.181 140 N C 1.609 177.075 175.510 -0.073 0.000 1.016 140 N CA 1.289 54.330 53.050 -0.015 0.000 0.870 140 N CB -0.037 38.504 38.487 0.089 0.000 0.979 140 N HN 0.382 nan 8.380 nan 0.000 0.431 141 Q N -0.618 119.167 119.800 -0.026 0.000 2.204 141 Q HA 0.074 4.414 4.340 -0.001 0.000 0.198 141 Q C 0.430 176.396 176.000 -0.058 0.000 0.946 141 Q CA 1.037 56.834 55.803 -0.010 0.000 0.859 141 Q CB 0.117 28.895 28.738 0.066 0.000 0.946 141 Q HN 0.418 nan 8.270 nan 0.000 0.474 142 T N -1.747 112.731 114.554 -0.126 0.000 3.504 142 T HA 0.264 4.614 4.350 -0.001 0.000 0.286 142 T C -2.253 172.241 174.700 -0.343 0.000 1.530 142 T CA -1.485 60.524 62.100 -0.152 0.000 1.652 142 T CB 1.272 70.130 68.868 -0.017 0.000 0.895 142 T HN -0.112 nan 8.240 nan 0.000 0.674 143 P HA -0.139 nan 4.420 nan 0.000 0.216 143 P C 1.147 178.180 177.300 -0.445 0.000 1.153 143 P CA 1.243 63.935 63.100 -0.680 0.000 0.858 143 P CB 0.226 31.559 31.700 -0.612 0.000 0.789 144 N N -0.227 118.315 118.700 -0.262 0.000 2.106 144 N HA -0.135 4.605 4.740 -0.001 0.000 0.188 144 N C 2.047 177.472 175.510 -0.142 0.000 1.029 144 N CA 1.023 53.970 53.050 -0.172 0.000 0.848 144 N CB -0.897 37.518 38.487 -0.120 0.000 1.007 144 N HN 0.200 nan 8.380 nan 0.000 0.423 145 R N 0.884 121.319 120.500 -0.109 0.000 2.075 145 R HA 0.010 4.349 4.340 -0.001 0.000 0.232 145 R C 1.943 178.226 176.300 -0.029 0.000 1.126 145 R CA 1.394 57.485 56.100 -0.015 0.000 0.963 145 R CB -0.276 30.074 30.300 0.083 0.000 0.858 145 R HN 0.154 nan 8.270 nan 0.000 0.435 146 A N 1.502 124.161 122.820 -0.267 0.000 1.940 146 A HA -0.187 4.133 4.320 -0.001 0.000 0.219 146 A C 2.015 179.496 177.584 -0.172 0.000 1.176 146 A CA 1.722 53.422 52.037 -0.562 0.000 0.631 146 A CB -0.374 17.867 19.000 -1.264 0.000 0.814 146 A HN 0.399 nan 8.150 nan 0.000 0.446 147 K N -0.696 119.638 120.400 -0.111 0.000 2.097 147 K HA -0.133 4.186 4.320 -0.001 0.000 0.206 147 K C 2.335 178.946 176.600 0.019 0.000 1.049 147 K CA 1.422 57.717 56.287 0.013 0.000 0.933 147 K CB -0.187 32.305 32.500 -0.014 0.000 0.717 147 K HN 0.425 nan 8.250 nan 0.000 0.442 148 R N 0.445 120.928 120.500 -0.029 0.000 2.070 148 R HA -0.095 4.244 4.340 -0.001 0.000 0.233 148 R C 2.367 178.749 176.300 0.137 0.000 1.137 148 R CA 1.346 57.401 56.100 -0.076 0.000 0.945 148 R CB -0.572 29.529 30.300 -0.331 0.000 0.845 148 R HN 0.003 nan 8.270 nan 0.000 0.430 149 V N 1.589 121.652 119.914 0.249 0.000 2.332 149 V HA -0.252 3.867 4.120 -0.001 0.000 0.248 149 V C 2.308 178.581 176.094 0.298 0.000 1.055 149 V CA 1.773 64.257 62.300 0.307 0.000 1.038 149 V CB -0.408 31.727 31.823 0.519 0.000 0.651 149 V HN 0.289 nan 8.190 nan 0.000 0.450 150 I N -0.382 120.410 120.570 0.371 0.000 2.226 150 I HA -0.232 3.938 4.170 -0.001 0.000 0.245 150 I C 2.568 178.834 176.117 0.249 0.000 1.100 150 I CA 1.778 63.321 61.300 0.404 0.000 1.374 150 I CB -0.570 37.602 38.000 0.287 0.000 1.057 150 I HN 0.284 nan 8.210 nan 0.000 0.413 151 T N 0.113 114.749 114.554 0.138 0.000 2.788 151 T HA -0.162 4.187 4.350 -0.001 0.000 0.268 151 T C 1.875 176.581 174.700 0.011 0.000 1.044 151 T CA 1.967 64.106 62.100 0.065 0.000 1.139 151 T CB -0.204 68.680 68.868 0.027 0.000 0.867 151 T HN 0.391 nan 8.240 nan 0.000 0.454 152 T N 1.232 115.780 114.554 -0.010 0.000 2.708 152 T HA -0.019 4.331 4.350 -0.001 0.000 0.266 152 T C 1.573 176.122 174.700 -0.251 0.000 1.037 152 T CA 1.121 63.104 62.100 -0.195 0.000 1.146 152 T CB -0.534 68.181 68.868 -0.254 0.000 0.865 152 T HN 0.390 nan 8.240 nan 0.000 0.435 153 F N 1.055 120.942 119.950 -0.105 0.000 2.134 153 F HA -0.035 4.492 4.527 -0.000 0.000 0.299 153 F C 2.806 178.473 175.800 -0.222 0.000 1.097 153 F CA 0.979 58.899 58.000 -0.134 0.000 1.264 153 F CB -0.132 38.902 39.000 0.057 0.000 1.001 153 F HN -0.041 nan 8.300 nan 0.000 0.479 154 R N 0.228 120.801 120.500 0.121 0.000 2.081 154 R HA -0.172 4.167 4.340 -0.001 0.000 0.235 154 R C 2.123 178.330 176.300 -0.154 0.000 1.131 154 R CA 2.088 58.221 56.100 0.056 0.000 0.960 154 R CB -0.469 29.897 30.300 0.110 0.000 0.856 154 R HN 0.384 nan 8.270 nan 0.000 0.436 155 T N -4.487 109.948 114.554 -0.198 0.000 3.015 155 T HA 0.192 4.541 4.350 -0.001 0.000 0.250 155 T C 1.251 175.738 174.700 -0.355 0.000 1.057 155 T CA 0.581 62.543 62.100 -0.231 0.000 1.066 155 T CB 0.617 69.406 68.868 -0.131 0.000 0.959 155 T HN 0.405 nan 8.240 nan 0.000 0.488 156 G N 1.813 110.341 108.800 -0.454 0.000 2.160 156 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.251 156 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.251 156 G C 0.224 174.862 174.900 -0.437 0.000 1.008 156 G CA 0.825 45.620 45.100 -0.508 0.000 0.724 156 G HN 1.287 nan 8.290 nan 0.000 0.514 157 T N -4.655 109.670 114.554 -0.382 0.000 2.907 157 T HA 0.587 4.936 4.350 -0.001 0.000 0.290 157 T C 0.302 174.805 174.700 -0.329 0.000 1.066 157 T CA -0.598 61.325 62.100 -0.295 0.000 1.012 157 T CB 1.444 70.238 68.868 -0.122 0.000 1.184 157 T HN 0.296 nan 8.240 nan 0.000 0.522 158 W N 0.470 121.757 121.300 -0.022 0.000 3.305 158 W HA 0.251 4.911 4.660 -0.000 0.000 0.392 158 W C 0.849 177.418 176.519 0.084 0.000 1.121 158 W CA -0.563 56.806 57.345 0.041 0.000 1.909 158 W CB 0.092 29.560 29.460 0.013 0.000 1.065 158 W HN 0.757 nan 8.180 nan 0.000 0.714 159 D N 0.886 121.398 120.400 0.187 0.000 2.149 159 D HA -0.241 4.399 4.640 -0.001 0.000 0.194 159 D C 2.207 178.569 176.300 0.104 0.000 1.001 159 D CA 1.855 55.928 54.000 0.121 0.000 0.849 159 D CB -0.619 40.209 40.800 0.047 0.000 0.939 159 D HN 0.197 nan 8.370 nan 0.000 0.449 160 A N -0.654 122.219 122.820 0.089 0.000 2.216 160 A HA -0.125 4.195 4.320 -0.001 0.000 0.214 160 A C 1.110 178.538 177.584 -0.260 0.000 1.160 160 A CA 0.674 52.658 52.037 -0.088 0.000 0.725 160 A CB -0.564 18.347 19.000 -0.148 0.000 0.784 160 A HN 0.292 nan 8.150 nan 0.000 0.472 161 Y N -0.357 120.024 120.300 0.136 0.000 2.507 161 Y HA 0.257 4.807 4.550 -0.001 0.000 0.254 161 Y C 0.571 176.504 175.900 0.056 0.000 1.171 161 Y CA -0.070 58.097 58.100 0.112 0.000 1.238 161 Y CB 0.356 38.919 38.460 0.172 0.000 1.148 161 Y HN 0.204 nan 8.280 nan 0.000 0.525 162 K N 0.000 120.477 120.400 0.128 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.332 56.287 0.075 0.000 0.838 162 K CB 0.000 32.549 32.500 0.082 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543