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 35c8_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVKPGASVKL ScTASGFNIK DTYMHWVKQK PEQGLEWIAQ DATA SEQUENCE IPANGNTKYD PKFQGKATIT ADTSSNTAYL HLTSEDSAVY YcAADPPYYG DATA SEQUENCE DYWGQGTTLT VSSAKTTPPS VYPLAPGSAA XXQTNSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVPSSXTWP DATA SEQUENCE XSETVTXcNV AHPASSTKVD KKIXXV 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.628 176.600 0.046 0.000 1.382 1 E CA 0.000 56.433 56.400 0.056 0.000 0.976 1 E CB 0.000 29.743 29.700 0.072 0.000 0.812 2 V N 3.251 123.196 119.914 0.052 0.000 2.649 2 V HA 0.542 4.664 4.120 0.003 0.000 0.292 2 V C -0.161 175.903 176.094 -0.049 0.000 1.055 2 V CA 0.364 62.644 62.300 -0.033 0.000 1.023 2 V CB 1.007 32.706 31.823 -0.207 0.000 0.992 2 V HN 0.661 nan 8.190 nan 0.000 0.480 3 Q N 4.209 123.984 119.800 -0.042 0.000 2.721 3 Q HA 0.551 4.893 4.340 0.003 0.000 0.282 3 Q C -2.276 173.745 176.000 0.035 0.000 0.932 3 Q CA -1.001 54.837 55.803 0.059 0.000 0.816 3 Q CB 1.694 30.482 28.738 0.085 0.000 1.506 3 Q HN 0.502 nan 8.270 nan 0.000 0.399 4 L N 1.902 123.185 121.223 0.099 0.000 2.305 4 L HA 0.502 4.843 4.340 0.003 0.000 0.284 4 L C -0.754 176.143 176.870 0.045 0.000 1.013 4 L CA -0.708 54.159 54.840 0.044 0.000 0.819 4 L CB 1.809 43.915 42.059 0.078 0.000 1.227 4 L HN 0.704 nan 8.230 nan 0.000 0.417 5 Q N 3.447 123.250 119.800 0.005 0.000 2.348 5 Q HA 0.343 4.685 4.340 0.003 0.000 0.265 5 Q C -1.094 174.927 176.000 0.035 0.000 0.998 5 Q CA -0.318 55.502 55.803 0.028 0.000 0.831 5 Q CB 1.460 30.204 28.738 0.011 0.000 1.251 5 Q HN 0.496 nan 8.270 nan 0.000 0.456 6 Q N 1.375 121.221 119.800 0.076 0.000 2.205 6 Q HA 0.509 4.851 4.340 0.003 0.000 0.249 6 Q C -0.237 175.826 176.000 0.105 0.000 0.948 6 Q CA -0.757 55.117 55.803 0.118 0.000 0.895 6 Q CB 1.463 30.309 28.738 0.180 0.000 1.249 6 Q HN 0.860 nan 8.270 nan 0.000 0.458 7 S N -0.111 115.661 115.700 0.120 0.000 2.596 7 S HA 0.343 4.815 4.470 0.003 0.000 0.260 7 S C 0.575 175.218 174.600 0.072 0.000 1.336 7 S CA -0.583 57.669 58.200 0.086 0.000 0.993 7 S CB 0.387 63.639 63.200 0.087 0.000 0.923 7 S HN 0.719 nan 8.310 nan 0.000 0.567 8 G N -0.261 108.568 108.800 0.048 0.000 2.684 8 G HA2 0.480 4.441 3.960 0.003 0.000 0.255 8 G HA3 0.480 4.441 3.960 0.003 0.000 0.255 8 G C 0.236 175.154 174.900 0.029 0.000 1.219 8 G CA -0.479 44.643 45.100 0.036 0.000 0.901 8 G HN 1.214 nan 8.290 nan 0.000 0.548 9 A N -0.245 122.587 122.820 0.021 0.000 2.520 9 A HA 0.434 4.755 4.320 0.003 0.000 0.235 9 A C 0.353 177.941 177.584 0.007 0.000 1.065 9 A CA 0.252 52.298 52.037 0.015 0.000 0.764 9 A CB 0.182 19.184 19.000 0.003 0.000 1.002 9 A HN 0.541 nan 8.150 nan 0.000 0.502 10 E N 0.518 120.723 120.200 0.008 0.000 2.199 10 E HA 0.476 4.828 4.350 0.003 0.000 0.269 10 E C -1.593 175.018 176.600 0.018 0.000 0.899 10 E CA -0.731 55.669 56.400 0.001 0.000 0.772 10 E CB 2.069 31.753 29.700 -0.027 0.000 1.155 10 E HN 0.441 nan 8.360 nan 0.000 0.408 11 L N 3.253 124.491 121.223 0.025 0.000 2.377 11 L HA 0.393 4.735 4.340 0.003 0.000 0.270 11 L C -1.554 175.356 176.870 0.066 0.000 0.991 11 L CA -0.722 54.156 54.840 0.063 0.000 0.851 11 L CB 1.413 43.506 42.059 0.057 0.000 1.218 11 L HN 0.239 nan 8.230 nan 0.000 0.420 12 V N 4.280 124.236 119.914 0.070 0.000 2.823 12 V HA 0.567 4.688 4.120 0.003 0.000 0.312 12 V C -0.133 175.993 176.094 0.054 0.000 1.072 12 V CA -1.063 61.262 62.300 0.042 0.000 0.937 12 V CB 2.112 33.934 31.823 -0.001 0.000 1.013 12 V HN 0.555 nan 8.190 nan 0.000 0.430 13 K N 2.830 123.250 120.400 0.034 0.000 2.185 13 K HA 0.402 4.724 4.320 0.003 0.000 0.271 13 K C -2.600 174.004 176.600 0.006 0.000 1.013 13 K CA -1.619 54.681 56.287 0.021 0.000 0.943 13 K CB 0.879 33.385 32.500 0.010 0.000 0.998 13 K HN 0.348 nan 8.250 nan 0.000 0.468 14 P HA -0.030 nan 4.420 nan 0.000 0.267 14 P C 0.739 178.033 177.300 -0.010 0.000 1.200 14 P CA 0.579 63.676 63.100 -0.005 0.000 0.772 14 P CB 0.438 32.132 31.700 -0.009 0.000 0.855 15 G N 0.291 109.083 108.800 -0.013 0.000 2.241 15 G HA2 -0.180 3.782 3.960 0.003 0.000 0.244 15 G HA3 -0.180 3.782 3.960 0.003 0.000 0.244 15 G C 0.506 175.396 174.900 -0.017 0.000 0.998 15 G CA 0.193 45.285 45.100 -0.014 0.000 0.621 15 G HN 0.861 nan 8.290 nan 0.000 0.519 16 A N -0.141 122.667 122.820 -0.021 0.000 2.250 16 A HA 0.918 5.240 4.320 0.003 0.000 0.283 16 A C 0.810 178.362 177.584 -0.054 0.000 1.206 16 A CA 1.033 53.054 52.037 -0.027 0.000 0.840 16 A CB 0.749 19.735 19.000 -0.023 0.000 1.220 16 A HN 2.052 nan 8.150 nan 0.000 0.505 17 S N -2.269 113.388 115.700 -0.072 0.000 2.661 17 S HA 0.766 5.237 4.470 0.003 0.000 0.285 17 S C -1.055 173.431 174.600 -0.189 0.000 1.138 17 S CA -0.442 57.662 58.200 -0.160 0.000 0.855 17 S CB 1.360 64.490 63.200 -0.117 0.000 1.136 17 S HN 1.828 nan 8.310 nan 0.000 0.484 18 V N 0.368 120.079 119.914 -0.338 0.000 3.048 18 V HA 0.707 4.828 4.120 0.003 0.000 0.303 18 V C -1.755 174.140 176.094 -0.332 0.000 1.214 18 V CA -0.672 61.473 62.300 -0.259 0.000 0.984 18 V CB 2.323 34.018 31.823 -0.214 0.000 1.054 18 V HN 1.130 nan 8.190 nan 0.000 0.430 19 K N 5.706 126.005 120.400 -0.168 0.000 2.394 19 K HA 0.699 5.021 4.320 0.003 0.000 0.260 19 K C -1.349 175.196 176.600 -0.093 0.000 0.967 19 K CA -0.536 55.686 56.287 -0.108 0.000 0.855 19 K CB 1.208 33.720 32.500 0.020 0.000 1.101 19 K HN 0.674 nan 8.250 nan 0.000 0.433 20 L N 2.723 123.826 121.223 -0.200 0.000 2.343 20 L HA 0.505 4.846 4.340 0.003 0.000 0.275 20 L C 0.170 177.080 176.870 0.066 0.000 1.056 20 L CA -0.822 53.927 54.840 -0.152 0.000 0.804 20 L CB 1.657 43.462 42.059 -0.423 0.000 1.203 20 L HN 0.727 nan 8.230 nan 0.000 0.440 21 S N 0.583 116.413 115.700 0.215 0.000 2.599 21 S HA 0.665 5.136 4.470 0.003 0.000 0.294 21 S C -0.943 173.813 174.600 0.259 0.000 1.094 21 S CA -0.779 57.557 58.200 0.227 0.000 0.931 21 S CB 2.062 65.361 63.200 0.165 0.000 1.093 21 S HN 0.772 nan 8.310 nan 0.000 0.488 22 c N 2.587 121.228 118.600 0.068 0.000 2.505 22 c HA 0.742 5.314 4.570 0.003 0.000 0.342 22 c C -0.635 173.361 174.090 -0.155 0.000 1.121 22 c CA 0.011 56.315 56.329 -0.041 0.000 1.306 22 c CB 0.062 42.433 42.510 -0.233 0.000 1.897 22 c HN 0.969 nan 8.230 nan 0.000 0.446 23 T N 5.171 119.652 114.554 -0.122 0.000 2.779 23 T HA 0.688 5.039 4.350 0.003 0.000 0.280 23 T C 0.194 174.784 174.700 -0.184 0.000 0.987 23 T CA -0.062 61.943 62.100 -0.158 0.000 0.966 23 T CB 1.406 70.208 68.868 -0.110 0.000 0.933 23 T HN 1.084 nan 8.240 nan 0.000 0.442 24 A N 3.120 125.764 122.820 -0.293 0.000 2.316 24 A HA 0.758 5.080 4.320 0.003 0.000 0.284 24 A C 0.281 177.613 177.584 -0.421 0.000 1.115 24 A CA -0.674 51.086 52.037 -0.462 0.000 0.812 24 A CB 0.389 18.828 19.000 -0.934 0.000 1.064 24 A HN 0.868 nan 8.150 nan 0.000 0.489 25 S N 0.306 115.790 115.700 -0.360 0.000 2.547 25 S HA 0.725 5.196 4.470 0.003 0.000 0.281 25 S C 0.436 174.936 174.600 -0.166 0.000 1.118 25 S CA -0.016 58.050 58.200 -0.223 0.000 0.947 25 S CB 1.401 64.535 63.200 -0.111 0.000 1.053 25 S HN 2.544 nan 8.310 nan 0.000 0.482 26 G N 0.949 109.701 108.800 -0.080 0.000 2.213 26 G HA2 -0.066 3.895 3.960 0.003 0.000 0.226 26 G HA3 -0.066 3.895 3.960 0.003 0.000 0.226 26 G C -0.222 174.856 174.900 0.297 0.000 0.992 26 G CA 0.270 45.423 45.100 0.088 0.000 0.632 26 G HN 1.961 nan 8.290 nan 0.000 0.511 27 F N -0.902 119.049 119.950 0.002 0.000 2.770 27 F HA 0.660 5.188 4.527 0.002 0.000 0.313 27 F C -1.095 174.655 175.800 -0.085 0.000 1.154 27 F CA -1.676 56.304 58.000 -0.034 0.000 0.923 27 F CB 0.379 39.229 39.000 -0.250 0.000 1.301 27 F HN -0.023 nan 8.300 nan 0.000 0.449 28 N N 2.216 120.938 118.700 0.036 0.000 2.426 28 N HA 0.447 5.189 4.740 0.003 0.000 0.275 28 N C 1.246 176.769 175.510 0.021 0.000 1.019 28 N CA -0.592 52.410 53.050 -0.081 0.000 0.941 28 N CB 2.268 40.741 38.487 -0.022 0.000 1.123 28 N HN 0.814 nan 8.380 nan 0.000 0.486 29 I N 0.438 120.937 120.570 -0.119 0.000 2.567 29 I HA -0.228 3.944 4.170 0.003 0.000 0.257 29 I C 1.706 177.814 176.117 -0.016 0.000 1.184 29 I CA 1.174 62.477 61.300 0.006 0.000 1.451 29 I CB -0.265 37.680 38.000 -0.092 0.000 1.089 29 I HN 0.433 nan 8.210 nan 0.000 0.441 30 K N 0.502 120.875 120.400 -0.044 0.000 2.442 30 K HA -0.036 4.286 4.320 0.003 0.000 0.198 30 K C 0.917 177.461 176.600 -0.092 0.000 1.042 30 K CA 1.270 57.516 56.287 -0.069 0.000 0.958 30 K CB -0.353 32.116 32.500 -0.052 0.000 0.766 30 K HN 0.310 nan 8.250 nan 0.000 0.474 31 D N 0.156 120.523 120.400 -0.055 0.000 2.339 31 D HA 0.030 4.671 4.640 0.003 0.000 0.217 31 D C 0.230 176.442 176.300 -0.147 0.000 1.050 31 D CA 0.459 54.408 54.000 -0.085 0.000 0.856 31 D CB 0.686 41.456 40.800 -0.049 0.000 0.922 31 D HN 0.326 nan 8.370 nan 0.000 0.518 32 T N -1.592 112.862 114.554 -0.167 0.000 2.590 32 T HA 0.412 4.764 4.350 0.003 0.000 0.282 32 T C -1.769 172.725 174.700 -0.343 0.000 0.989 32 T CA -0.517 61.460 62.100 -0.205 0.000 1.091 32 T CB 0.528 69.323 68.868 -0.121 0.000 1.460 32 T HN -0.245 nan 8.240 nan 0.000 0.499 33 Y N 0.915 121.198 120.300 -0.028 0.000 2.409 33 Y HA 0.680 5.230 4.550 0.001 0.000 0.343 33 Y C 0.253 176.066 175.900 -0.144 0.000 0.973 33 Y CA -1.104 56.942 58.100 -0.089 0.000 1.064 33 Y CB 1.800 40.224 38.460 -0.060 0.000 1.207 33 Y HN 0.340 nan 8.280 nan 0.000 0.452 34 M N 3.866 123.401 119.600 -0.109 0.000 2.404 34 M HA 0.403 4.884 4.480 0.003 0.000 0.338 34 M C -0.606 175.458 176.300 -0.393 0.000 1.150 34 M CA -0.460 54.732 55.300 -0.181 0.000 1.016 34 M CB 1.276 33.788 32.600 -0.147 0.000 1.672 34 M HN 0.720 nan 8.290 nan 0.000 0.448 35 H N 0.107 119.070 119.070 -0.178 0.000 2.894 35 H HA 0.466 5.024 4.556 0.003 0.000 0.368 35 H C -1.553 173.549 175.328 -0.376 0.000 1.181 35 H CA -0.420 55.555 56.048 -0.122 0.000 1.146 35 H CB 1.949 31.730 29.762 0.032 0.000 1.839 35 H HN 0.688 nan 8.280 nan 0.000 0.557 36 W N 0.804 122.096 121.300 -0.013 0.000 2.739 36 W HA 0.505 5.167 4.660 0.002 0.000 0.331 36 W C -0.932 175.527 176.519 -0.100 0.000 1.049 36 W CA -0.512 56.799 57.345 -0.058 0.000 1.234 36 W CB 1.911 31.323 29.460 -0.079 0.000 1.404 36 W HN 0.141 nan 8.180 nan 0.000 0.477 37 V N 3.242 123.293 119.914 0.228 0.000 2.656 37 V HA 0.459 4.581 4.120 0.003 0.000 0.307 37 V C -0.490 175.729 176.094 0.209 0.000 1.051 37 V CA -1.473 60.940 62.300 0.189 0.000 0.893 37 V CB 1.859 33.801 31.823 0.200 0.000 0.999 37 V HN 0.416 nan 8.190 nan 0.000 0.426 38 K N 3.324 123.759 120.400 0.059 0.000 2.221 38 K HA 0.648 4.970 4.320 0.003 0.000 0.258 38 K C -0.908 175.693 176.600 0.002 0.000 0.944 38 K CA -0.591 55.585 56.287 -0.185 0.000 0.823 38 K CB 1.775 34.115 32.500 -0.266 0.000 1.113 38 K HN 0.775 nan 8.250 nan 0.000 0.431 39 Q N 4.251 124.018 119.800 -0.055 0.000 2.337 39 Q HA 0.220 4.562 4.340 0.003 0.000 0.264 39 Q C -1.184 174.814 176.000 -0.005 0.000 1.007 39 Q CA -0.735 55.109 55.803 0.068 0.000 0.727 39 Q CB 1.341 30.208 28.738 0.214 0.000 1.256 39 Q HN 0.452 nan 8.270 nan 0.000 0.467 40 K N 3.639 124.053 120.400 0.023 0.000 2.258 40 K HA 0.247 4.569 4.320 0.003 0.000 0.264 40 K C -2.342 174.286 176.600 0.047 0.000 1.007 40 K CA -1.617 54.687 56.287 0.028 0.000 0.941 40 K CB 0.459 32.990 32.500 0.051 0.000 0.966 40 K HN 0.487 nan 8.250 nan 0.000 0.480 41 P HA -0.094 nan 4.420 nan 0.000 0.257 41 P C -0.887 176.452 177.300 0.065 0.000 1.162 41 P CA 0.783 63.923 63.100 0.066 0.000 0.762 41 P CB 0.077 31.826 31.700 0.083 0.000 0.753 42 E N -0.360 119.879 120.200 0.065 0.000 2.586 42 E HA -0.259 4.093 4.350 0.003 0.000 0.259 42 E C 0.229 176.863 176.600 0.056 0.000 1.107 42 E CA 0.806 57.242 56.400 0.060 0.000 0.754 42 E CB -1.378 28.358 29.700 0.059 0.000 1.335 42 E HN 0.557 nan 8.360 nan 0.000 0.411 43 Q N -0.931 118.906 119.800 0.062 0.000 3.156 43 Q HA 0.668 5.010 4.340 0.003 0.000 0.301 43 Q C 0.829 176.870 176.000 0.069 0.000 1.026 43 Q CA -0.384 55.456 55.803 0.062 0.000 0.827 43 Q CB 1.008 29.784 28.738 0.064 0.000 1.490 43 Q HN 0.138 nan 8.270 nan 0.000 0.492 44 G N 0.003 108.847 108.800 0.074 0.000 2.510 44 G HA2 0.563 4.524 3.960 0.003 0.000 0.280 44 G HA3 0.563 4.524 3.960 0.003 0.000 0.280 44 G C -0.706 174.263 174.900 0.116 0.000 1.386 44 G CA -0.607 44.542 45.100 0.082 0.000 1.047 44 G HN 0.266 nan 8.290 nan 0.000 0.527 45 L N -0.113 121.190 121.223 0.133 0.000 2.309 45 L HA 0.458 4.800 4.340 0.003 0.000 0.282 45 L C -0.274 176.724 176.870 0.214 0.000 1.036 45 L CA -0.368 54.587 54.840 0.192 0.000 0.806 45 L CB 1.711 43.900 42.059 0.217 0.000 1.220 45 L HN 0.475 nan 8.230 nan 0.000 0.429 46 E N 2.108 122.453 120.200 0.241 0.000 2.216 46 E HA 0.134 4.486 4.350 0.003 0.000 0.260 46 E C -1.530 175.252 176.600 0.302 0.000 0.880 46 E CA -0.692 55.885 56.400 0.294 0.000 0.765 46 E CB 1.940 31.846 29.700 0.344 0.000 1.174 46 E HN 0.437 nan 8.360 nan 0.000 0.417 47 W N 5.334 126.722 121.300 0.148 0.000 2.253 47 W HA 0.185 4.846 4.660 0.002 0.000 0.322 47 W C -0.281 176.287 176.519 0.081 0.000 1.342 47 W CA 0.102 57.504 57.345 0.093 0.000 1.218 47 W CB 0.392 29.894 29.460 0.070 0.000 1.205 47 W HN 0.629 nan 8.180 nan 0.000 0.551 48 I N 4.196 124.288 120.570 -0.796 0.000 2.962 48 I HA 0.363 4.535 4.170 0.003 0.000 0.246 48 I C 1.018 176.387 176.117 -1.246 0.000 1.091 48 I CA 0.373 61.063 61.300 -1.016 0.000 1.469 48 I CB -0.491 37.023 38.000 -0.810 0.000 1.324 48 I HN 0.486 nan 8.210 nan 0.000 0.461 49 A N 0.123 122.229 122.820 -1.191 0.000 2.610 49 A HA 0.635 4.956 4.320 0.003 0.000 0.291 49 A C -1.408 175.976 177.584 -0.333 0.000 1.086 49 A CA -0.391 51.086 52.037 -0.934 0.000 0.677 49 A CB 1.700 20.323 19.000 -0.629 0.000 1.278 49 A HN 0.200 nan 8.150 nan 0.000 0.414 50 Q N 0.642 120.403 119.800 -0.064 0.000 2.394 50 Q HA 0.842 5.184 4.340 0.003 0.000 0.273 50 Q C -1.448 174.490 176.000 -0.104 0.000 1.089 50 Q CA -0.535 55.266 55.803 -0.003 0.000 0.812 50 Q CB 1.957 30.864 28.738 0.282 0.000 1.353 50 Q HN 0.901 nan 8.270 nan 0.000 0.438 51 I N 1.900 122.410 120.570 -0.101 0.000 3.710 51 I HA 0.538 4.710 4.170 0.003 0.000 0.293 51 I C -2.452 173.692 176.117 0.044 0.000 1.170 51 I CA -1.901 59.392 61.300 -0.012 0.000 1.186 51 I CB 2.720 40.719 38.000 -0.003 0.000 1.308 51 I HN 0.604 nan 8.210 nan 0.000 0.437 52 P HA 0.349 nan 4.420 nan 0.000 0.507 52 P C -0.046 177.227 177.300 -0.045 0.000 1.183 52 P CA 0.319 63.392 63.100 -0.045 0.000 2.191 52 P CB 1.093 32.763 31.700 -0.050 0.000 1.307 53 A N 1.455 124.230 122.820 -0.075 0.000 2.014 53 A HA -0.103 4.219 4.320 0.003 0.000 0.218 53 A C 1.510 179.078 177.584 -0.027 0.000 1.163 53 A CA 2.126 54.129 52.037 -0.056 0.000 0.652 53 A CB -0.981 17.971 19.000 -0.080 0.000 0.808 53 A HN 0.347 nan 8.150 nan 0.000 0.449 54 N N -4.226 114.464 118.700 -0.017 0.000 2.082 54 N HA 0.273 5.015 4.740 0.003 0.000 0.228 54 N C 0.850 176.371 175.510 0.019 0.000 1.341 54 N CA 1.017 54.071 53.050 0.005 0.000 0.873 54 N CB -0.081 38.414 38.487 0.013 0.000 1.137 54 N HN 0.638 nan 8.380 nan 0.000 0.505 55 G N 0.097 108.909 108.800 0.020 0.000 2.184 55 G HA2 -0.331 3.631 3.960 0.003 0.000 0.264 55 G HA3 -0.331 3.631 3.960 0.003 0.000 0.264 55 G C -0.455 174.473 174.900 0.048 0.000 0.975 55 G CA 0.136 45.257 45.100 0.035 0.000 0.642 55 G HN 0.450 nan 8.290 nan 0.000 0.536 56 N N 1.551 120.283 118.700 0.053 0.000 2.454 56 N HA 0.434 5.176 4.740 0.003 0.000 0.254 56 N C 0.715 176.261 175.510 0.061 0.000 1.228 56 N CA 1.317 54.408 53.050 0.068 0.000 0.900 56 N CB 1.024 39.559 38.487 0.081 0.000 1.089 56 N HN 0.745 nan 8.380 nan 0.000 0.449 57 T N -1.443 113.141 114.554 0.050 0.000 2.916 57 T HA 0.645 4.997 4.350 0.003 0.000 0.292 57 T C -0.423 174.264 174.700 -0.021 0.000 1.064 57 T CA -0.952 61.126 62.100 -0.036 0.000 1.011 57 T CB 2.292 71.090 68.868 -0.115 0.000 1.152 57 T HN 0.264 nan 8.240 nan 0.000 0.510 58 K N 0.604 120.931 120.400 -0.122 0.000 2.498 58 K HA 0.573 4.895 4.320 0.003 0.000 0.254 58 K C -1.934 174.577 176.600 -0.148 0.000 0.933 58 K CA -0.746 55.587 56.287 0.078 0.000 0.806 58 K CB 2.208 34.889 32.500 0.302 0.000 1.301 58 K HN 0.658 nan 8.250 nan 0.000 0.432 59 Y N 0.170 120.592 120.300 0.203 0.000 2.512 59 Y HA 0.154 4.705 4.550 0.002 0.000 0.348 59 Y C -0.182 175.817 175.900 0.165 0.000 0.990 59 Y CA -0.956 57.150 58.100 0.009 0.000 1.033 59 Y CB 1.619 40.107 38.460 0.046 0.000 1.259 59 Y HN 0.527 nan 8.280 nan 0.000 0.461 60 D N 3.545 124.085 120.400 0.234 0.000 2.351 60 D HA 0.116 4.758 4.640 0.003 0.000 0.251 60 D C -1.874 174.641 176.300 0.359 0.000 1.137 60 D CA -1.721 52.559 54.000 0.467 0.000 0.879 60 D CB 1.868 42.998 40.800 0.549 0.000 1.181 60 D HN 0.247 nan 8.370 nan 0.000 0.448 61 P HA -0.201 nan 4.420 nan 0.000 0.217 61 P C 1.065 178.410 177.300 0.075 0.000 1.148 61 P CA 1.819 65.012 63.100 0.155 0.000 0.834 61 P CB -0.017 31.755 31.700 0.119 0.000 0.783 62 K N -1.662 118.747 120.400 0.014 0.000 2.504 62 K HA -0.018 4.303 4.320 0.003 0.000 0.195 62 K C 0.786 177.191 176.600 -0.325 0.000 1.036 62 K CA 1.072 57.248 56.287 -0.186 0.000 0.984 62 K CB -0.619 31.700 32.500 -0.303 0.000 0.788 62 K HN 0.144 nan 8.250 nan 0.000 0.488 63 F N 1.240 121.210 119.950 0.034 0.000 2.678 63 F HA 0.255 4.782 4.527 0.000 0.000 0.305 63 F C 0.460 176.219 175.800 -0.068 0.000 1.090 63 F CA -0.753 57.250 58.000 0.005 0.000 1.272 63 F CB 0.347 39.366 39.000 0.032 0.000 1.060 63 F HN -0.037 nan 8.300 nan 0.000 0.576 64 Q N 0.338 120.171 119.800 0.054 0.000 2.300 64 Q HA 0.389 4.730 4.340 0.003 0.000 0.280 64 Q C 1.235 177.188 176.000 -0.080 0.000 1.033 64 Q CA 1.417 57.169 55.803 -0.083 0.000 0.903 64 Q CB 0.585 29.302 28.738 -0.035 0.000 1.195 64 Q HN 0.522 nan 8.270 nan 0.000 0.386 65 G N 3.026 111.748 108.800 -0.131 0.000 2.199 65 G HA2 -0.346 3.616 3.960 0.003 0.000 0.254 65 G HA3 -0.346 3.616 3.960 0.003 0.000 0.254 65 G C 0.768 175.644 174.900 -0.040 0.000 0.982 65 G CA 0.715 45.769 45.100 -0.077 0.000 0.632 65 G HN 0.599 nan 8.290 nan 0.000 0.529 66 K N 0.359 120.747 120.400 -0.020 0.000 2.325 66 K HA 0.739 5.061 4.320 0.003 0.000 0.203 66 K C 1.146 177.760 176.600 0.023 0.000 1.128 66 K CA 1.486 57.789 56.287 0.027 0.000 0.931 66 K CB 0.207 32.761 32.500 0.091 0.000 1.125 66 K HN 1.067 nan 8.250 nan 0.000 0.487 67 A N 0.348 123.181 122.820 0.022 0.000 2.324 67 A HA 0.679 5.000 4.320 0.003 0.000 0.330 67 A C -1.056 176.522 177.584 -0.009 0.000 1.165 67 A CA -0.524 51.518 52.037 0.009 0.000 0.813 67 A CB 1.349 20.373 19.000 0.040 0.000 1.197 67 A HN 0.211 nan 8.150 nan 0.000 0.484 68 T N 2.506 117.122 114.554 0.103 0.000 2.937 68 T HA 0.445 4.797 4.350 0.003 0.000 0.297 68 T C -0.644 174.191 174.700 0.226 0.000 0.991 68 T CA -0.053 62.160 62.100 0.188 0.000 0.990 68 T CB 0.783 69.700 68.868 0.081 0.000 0.991 68 T HN 0.594 nan 8.240 nan 0.000 0.440 69 I N 3.917 124.689 120.570 0.337 0.000 2.437 69 I HA 0.706 4.878 4.170 0.003 0.000 0.298 69 I C 0.011 176.238 176.117 0.185 0.000 0.984 69 I CA -0.081 61.332 61.300 0.187 0.000 1.214 69 I CB 1.231 39.286 38.000 0.092 0.000 1.365 69 I HN 0.813 nan 8.210 nan 0.000 0.469 70 T N 3.325 118.012 114.554 0.222 0.000 2.787 70 T HA 0.899 5.251 4.350 0.003 0.000 0.297 70 T C -0.945 173.923 174.700 0.280 0.000 1.221 70 T CA -0.779 61.448 62.100 0.211 0.000 1.006 70 T CB 1.798 70.768 68.868 0.171 0.000 1.328 70 T HN 0.837 nan 8.240 nan 0.000 0.509 71 A N 0.331 123.291 122.820 0.232 0.000 2.606 71 A HA 0.754 5.075 4.320 0.003 0.000 0.293 71 A C -2.007 175.689 177.584 0.185 0.000 1.082 71 A CA -0.686 51.463 52.037 0.186 0.000 0.685 71 A CB 1.972 21.013 19.000 0.068 0.000 1.284 71 A HN 0.887 nan 8.150 nan 0.000 0.408 72 D N 0.812 121.307 120.400 0.157 0.000 2.473 72 D HA 0.399 5.040 4.640 0.003 0.000 0.253 72 D C 1.207 177.531 176.300 0.039 0.000 1.233 72 D CA 0.434 54.513 54.000 0.131 0.000 0.908 72 D CB 1.479 42.420 40.800 0.235 0.000 1.170 72 D HN 0.543 nan 8.370 nan 0.000 0.558 73 T N -0.004 114.558 114.554 0.014 0.000 2.915 73 T HA -0.133 4.219 4.350 0.003 0.000 0.269 73 T C 1.641 176.328 174.700 -0.022 0.000 1.071 73 T CA 1.328 63.416 62.100 -0.019 0.000 1.132 73 T CB -0.196 68.659 68.868 -0.021 0.000 0.878 73 T HN 0.245 nan 8.240 nan 0.000 0.479 74 S N 2.464 118.163 115.700 -0.002 0.000 2.402 74 S HA -0.071 4.400 4.470 0.003 0.000 0.229 74 S C 2.186 176.780 174.600 -0.009 0.000 1.021 74 S CA 0.957 59.154 58.200 -0.004 0.000 0.974 74 S CB -0.606 62.599 63.200 0.007 0.000 0.800 74 S HN 0.764 nan 8.310 nan 0.000 0.484 75 S N 0.762 116.462 115.700 0.001 0.000 2.540 75 S HA 0.253 4.724 4.470 0.003 0.000 0.218 75 S C 0.499 175.062 174.600 -0.062 0.000 0.977 75 S CA -0.027 58.167 58.200 -0.009 0.000 0.918 75 S CB -0.529 62.696 63.200 0.040 0.000 0.806 75 S HN 0.349 nan 8.310 nan 0.000 0.496 76 N N 1.286 119.937 118.700 -0.081 0.000 2.740 76 N HA -0.130 4.611 4.740 0.003 0.000 0.248 76 N C -1.244 174.155 175.510 -0.185 0.000 1.062 76 N CA 1.115 54.076 53.050 -0.148 0.000 0.704 76 N CB -1.663 36.709 38.487 -0.192 0.000 0.968 76 N HN 0.563 nan 8.380 nan 0.000 0.547 77 T N -0.301 114.149 114.554 -0.175 0.000 2.861 77 T HA 0.802 5.154 4.350 0.003 0.000 0.287 77 T C -0.188 174.271 174.700 -0.401 0.000 1.003 77 T CA -0.026 61.885 62.100 -0.315 0.000 0.977 77 T CB 1.843 70.476 68.868 -0.391 0.000 0.996 77 T HN 0.364 nan 8.240 nan 0.000 0.448 78 A N 2.667 125.257 122.820 -0.383 0.000 2.324 78 A HA 0.859 5.180 4.320 0.003 0.000 0.330 78 A C -1.562 175.942 177.584 -0.134 0.000 1.165 78 A CA -0.625 51.310 52.037 -0.170 0.000 0.813 78 A CB 0.638 19.591 19.000 -0.079 0.000 1.197 78 A HN 0.803 nan 8.150 nan 0.000 0.484 79 Y N 0.215 120.731 120.300 0.359 0.000 2.536 79 Y HA 0.636 5.188 4.550 0.003 0.000 0.347 79 Y C -0.469 175.448 175.900 0.029 0.000 1.000 79 Y CA -0.946 57.302 58.100 0.247 0.000 1.051 79 Y CB 2.199 40.712 38.460 0.087 0.000 1.259 79 Y HN 0.582 nan 8.280 nan 0.000 0.468 80 L N 3.337 124.364 121.223 -0.327 0.000 2.372 80 L HA 0.439 4.781 4.340 0.003 0.000 0.274 80 L C -1.153 175.472 176.870 -0.409 0.000 0.988 80 L CA -0.342 54.048 54.840 -0.749 0.000 0.833 80 L CB 0.764 41.694 42.059 -1.882 0.000 1.236 80 L HN 0.750 nan 8.230 nan 0.000 0.410 81 H N 6.003 124.905 119.070 -0.279 0.000 2.533 81 H HA 0.771 5.330 4.556 0.005 0.000 0.343 81 H C -1.668 173.535 175.328 -0.209 0.000 1.160 81 H CA -0.569 55.352 56.048 -0.212 0.000 1.218 81 H CB 1.677 31.362 29.762 -0.129 0.000 1.566 81 H HN 0.714 nan 8.280 nan 0.000 0.522 82 L N 2.503 123.706 121.223 -0.034 0.000 2.643 82 L HA 0.221 4.563 4.340 0.003 0.000 0.256 82 L C -0.617 176.252 176.870 -0.001 0.000 0.931 82 L CA -0.628 54.199 54.840 -0.021 0.000 0.895 82 L CB 2.426 44.465 42.059 -0.035 0.000 1.430 82 L HN 0.800 nan 8.230 nan 0.000 0.419 83 T N -3.334 111.229 114.554 0.016 0.000 2.865 83 T HA 0.300 4.651 4.350 0.003 0.000 0.294 83 T C 0.897 175.619 174.700 0.037 0.000 1.119 83 T CA 0.041 62.151 62.100 0.018 0.000 1.007 83 T CB 1.697 70.572 68.868 0.013 0.000 1.225 83 T HN 0.651 nan 8.240 nan 0.000 0.515 84 S N -0.086 115.633 115.700 0.031 0.000 2.419 84 S HA -0.157 4.315 4.470 0.003 0.000 0.235 84 S C 1.357 175.993 174.600 0.060 0.000 1.019 84 S CA 1.232 59.460 58.200 0.045 0.000 0.982 84 S CB -0.846 62.370 63.200 0.025 0.000 0.789 84 S HN 0.768 nan 8.310 nan 0.000 0.490 85 E N 0.956 121.187 120.200 0.052 0.000 2.338 85 E HA -0.093 4.259 4.350 0.003 0.000 0.197 85 E C 0.811 177.474 176.600 0.105 0.000 1.007 85 E CA 0.911 57.348 56.400 0.062 0.000 0.849 85 E CB -0.164 29.560 29.700 0.040 0.000 0.774 85 E HN 0.654 nan 8.360 nan 0.000 0.506 86 D N 0.476 120.949 120.400 0.122 0.000 2.348 86 D HA 0.011 4.652 4.640 0.003 0.000 0.211 86 D C 0.188 176.630 176.300 0.236 0.000 0.998 86 D CA 0.255 54.373 54.000 0.198 0.000 0.873 86 D CB 0.227 41.113 40.800 0.142 0.000 0.925 86 D HN -0.118 nan 8.370 nan 0.000 0.524 87 S N 0.735 116.532 115.700 0.161 0.000 2.515 87 S HA 0.437 4.908 4.470 0.003 0.000 0.285 87 S C 0.340 175.021 174.600 0.133 0.000 1.265 87 S CA -0.191 58.106 58.200 0.161 0.000 1.079 87 S CB 0.950 64.230 63.200 0.134 0.000 0.877 87 S HN 0.362 nan 8.310 nan 0.000 0.493 88 A N 3.079 125.980 122.820 0.134 0.000 2.456 88 A HA 0.569 4.890 4.320 0.003 0.000 0.294 88 A C -1.370 176.176 177.584 -0.063 0.000 1.057 88 A CA -0.757 51.259 52.037 -0.034 0.000 0.623 88 A CB 0.503 19.362 19.000 -0.235 0.000 1.338 88 A HN 0.526 nan 8.150 nan 0.000 0.464 89 V N 0.903 120.706 119.914 -0.184 0.000 2.439 89 V HA 0.487 4.609 4.120 0.003 0.000 0.282 89 V C -1.193 174.654 176.094 -0.412 0.000 1.039 89 V CA -0.043 62.126 62.300 -0.217 0.000 0.913 89 V CB 0.761 32.416 31.823 -0.281 0.000 0.983 89 V HN 0.645 nan 8.190 nan 0.000 0.460 90 Y N 4.320 124.521 120.300 -0.165 0.000 2.335 90 Y HA 0.601 5.153 4.550 0.003 0.000 0.338 90 Y C -0.385 175.552 175.900 0.061 0.000 0.977 90 Y CA -0.605 57.503 58.100 0.013 0.000 1.114 90 Y CB 1.284 39.788 38.460 0.073 0.000 1.182 90 Y HN 0.527 nan 8.280 nan 0.000 0.463 91 Y N 1.921 122.461 120.300 0.399 0.000 2.409 91 Y HA 0.536 5.087 4.550 0.002 0.000 0.339 91 Y C 0.254 176.136 175.900 -0.030 0.000 1.033 91 Y CA -1.426 56.825 58.100 0.251 0.000 1.094 91 Y CB 1.250 39.903 38.460 0.322 0.000 1.210 91 Y HN 0.705 nan 8.280 nan 0.000 0.456 92 c N 0.829 119.278 118.600 -0.252 0.000 2.365 92 c HA 1.015 5.587 4.570 0.003 0.000 0.349 92 c C -0.032 173.743 174.090 -0.525 0.000 1.191 92 c CA -0.706 55.089 56.329 -0.890 0.000 2.114 92 c CB 0.226 41.852 42.510 -1.472 0.000 2.367 92 c HN 1.022 nan 8.230 nan 0.000 0.530 93 A N 1.581 124.061 122.820 -0.567 0.000 2.539 93 A HA 0.959 5.280 4.320 0.003 0.000 0.296 93 A C -0.598 176.852 177.584 -0.222 0.000 1.073 93 A CA -0.047 51.644 52.037 -0.576 0.000 0.700 93 A CB 1.307 19.598 19.000 -1.181 0.000 1.296 93 A HN 2.358 nan 8.150 nan 0.000 0.405 94 A N 1.511 124.287 122.820 -0.073 0.000 2.343 94 A HA 0.671 4.993 4.320 0.003 0.000 0.316 94 A C -0.853 176.757 177.584 0.044 0.000 1.104 94 A CA -0.607 51.461 52.037 0.052 0.000 0.768 94 A CB 0.502 19.585 19.000 0.137 0.000 1.213 94 A HN 0.754 nan 8.150 nan 0.000 0.456 95 D N 2.543 123.004 120.400 0.100 0.000 2.419 95 D HA 0.237 4.878 4.640 0.003 0.000 0.236 95 D C -2.342 173.944 176.300 -0.023 0.000 1.165 95 D CA -0.520 53.522 54.000 0.070 0.000 0.882 95 D CB 0.118 41.018 40.800 0.167 0.000 1.201 95 D HN 0.204 nan 8.370 nan 0.000 0.443 96 P HA -0.041 nan 4.420 nan 0.000 0.253 96 P C -1.772 175.430 177.300 -0.163 0.000 1.159 96 P CA -0.537 62.531 63.100 -0.055 0.000 0.779 96 P CB 0.119 31.803 31.700 -0.027 0.000 0.745 97 P HA -0.047 nan 4.420 nan 0.000 0.227 97 P C -0.408 176.481 177.300 -0.686 0.000 1.161 97 P CA 1.275 63.942 63.100 -0.721 0.000 0.788 97 P CB 0.344 31.140 31.700 -1.506 0.000 0.822 98 Y N -1.860 118.425 120.300 -0.026 0.000 2.477 98 Y HA 0.312 4.864 4.550 0.004 0.000 0.347 98 Y C 0.081 176.036 175.900 0.092 0.000 0.981 98 Y CA -1.816 56.315 58.100 0.052 0.000 1.033 98 Y CB 0.629 39.127 38.460 0.062 0.000 1.245 98 Y HN -0.238 nan 8.280 nan 0.000 0.455 99 Y N 2.966 123.376 120.300 0.182 0.000 2.525 99 Y HA 0.343 4.894 4.550 0.002 0.000 0.337 99 Y C 0.680 176.633 175.900 0.089 0.000 1.248 99 Y CA -0.194 57.964 58.100 0.097 0.000 1.882 99 Y CB -0.657 37.847 38.460 0.074 0.000 1.811 99 Y HN 0.706 nan 8.280 nan 0.000 0.434 100 G N 3.445 112.161 108.800 -0.138 0.000 2.504 100 G HA2 0.120 4.082 3.960 0.003 0.000 0.257 100 G HA3 0.120 4.082 3.960 0.003 0.000 0.257 100 G C -0.566 174.195 174.900 -0.232 0.000 1.451 100 G CA -0.278 44.721 45.100 -0.167 0.000 1.059 100 G HN 0.601 nan 8.290 nan 0.000 0.550 101 D N -1.828 118.455 120.400 -0.195 0.000 2.451 101 D HA 0.384 5.025 4.640 0.003 0.000 0.259 101 D C -1.290 174.819 176.300 -0.319 0.000 1.201 101 D CA -0.334 53.593 54.000 -0.123 0.000 1.028 101 D CB 0.686 41.519 40.800 0.054 0.000 1.095 101 D HN 0.279 nan 8.370 nan 0.000 0.539 102 Y N -1.908 118.458 120.300 0.109 0.000 2.442 102 Y HA 0.440 4.991 4.550 0.002 0.000 0.344 102 Y C -0.905 175.118 175.900 0.205 0.000 0.976 102 Y CA -0.881 57.322 58.100 0.171 0.000 1.040 102 Y CB 1.798 40.325 38.460 0.112 0.000 1.228 102 Y HN 0.283 nan 8.280 nan 0.000 0.451 103 W N 1.440 122.799 121.300 0.097 0.000 2.702 103 W HA 0.676 5.339 4.660 0.005 0.000 0.331 103 W C 0.352 176.932 176.519 0.102 0.000 1.049 103 W CA -1.236 56.137 57.345 0.046 0.000 1.230 103 W CB 1.700 31.114 29.460 -0.076 0.000 1.408 103 W HN 0.688 nan 8.180 nan 0.000 0.492 104 G N 1.703 110.676 108.800 0.288 0.000 2.651 104 G HA2 0.168 4.130 3.960 0.003 0.000 0.260 104 G HA3 0.168 4.130 3.960 0.003 0.000 0.260 104 G C 0.756 175.867 174.900 0.352 0.000 1.216 104 G CA -0.336 44.910 45.100 0.243 0.000 0.913 104 G HN 0.534 nan 8.290 nan 0.000 0.535 105 Q N -0.164 119.795 119.800 0.265 0.000 2.436 105 Q HA 0.201 4.543 4.340 0.003 0.000 0.209 105 Q C 0.828 177.016 176.000 0.313 0.000 0.965 105 Q CA 1.055 57.018 55.803 0.266 0.000 0.910 105 Q CB -0.415 28.422 28.738 0.165 0.000 0.980 105 Q HN 1.842 nan 8.270 nan 0.000 0.491 106 G N 0.078 109.050 108.800 0.286 0.000 2.712 106 G HA2 -0.124 3.837 3.960 0.003 0.000 0.686 106 G HA3 -0.124 3.837 3.960 0.003 0.000 0.686 106 G C -0.935 173.988 174.900 0.038 0.000 1.181 106 G CA -0.274 44.830 45.100 0.006 0.000 0.762 106 G HN 0.194 nan 8.290 nan 0.000 0.641 107 T N 2.138 116.713 114.554 0.035 0.000 2.847 107 T HA 0.615 4.966 4.350 0.003 0.000 0.291 107 T C 0.350 175.099 174.700 0.082 0.000 0.998 107 T CA -0.145 62.008 62.100 0.089 0.000 0.967 107 T CB 1.450 70.405 68.868 0.145 0.000 0.954 107 T HN 0.794 nan 8.240 nan 0.000 0.441 108 T N 4.040 118.624 114.554 0.050 0.000 2.851 108 T HA 0.427 4.779 4.350 0.003 0.000 0.298 108 T C -0.283 174.470 174.700 0.089 0.000 0.977 108 T CA -0.382 61.753 62.100 0.059 0.000 1.126 108 T CB 0.303 69.188 68.868 0.028 0.000 0.916 108 T HN 0.351 nan 8.240 nan 0.000 0.529 109 L N 3.991 125.303 121.223 0.148 0.000 2.349 109 L HA 0.555 4.897 4.340 0.003 0.000 0.278 109 L C -0.456 176.492 176.870 0.129 0.000 0.996 109 L CA -0.087 54.826 54.840 0.122 0.000 0.825 109 L CB 1.710 43.845 42.059 0.128 0.000 1.243 109 L HN 0.541 nan 8.230 nan 0.000 0.412 110 T N 4.852 119.468 114.554 0.104 0.000 2.772 110 T HA 0.553 4.905 4.350 0.003 0.000 0.288 110 T C -0.605 174.184 174.700 0.149 0.000 0.994 110 T CA -0.363 61.822 62.100 0.141 0.000 0.951 110 T CB 1.242 70.198 68.868 0.146 0.000 0.933 110 T HN 0.347 nan 8.240 nan 0.000 0.447 111 V N 3.361 123.359 119.914 0.140 0.000 2.347 111 V HA 0.779 4.900 4.120 0.003 0.000 0.280 111 V C 0.124 176.287 176.094 0.114 0.000 1.021 111 V CA -0.425 61.939 62.300 0.106 0.000 0.847 111 V CB 1.131 32.995 31.823 0.069 0.000 0.990 111 V HN 0.918 nan 8.190 nan 0.000 0.444 112 S N 2.687 118.452 115.700 0.109 0.000 2.543 112 S HA 0.372 4.843 4.470 0.003 0.000 0.274 112 S C 0.607 175.174 174.600 -0.055 0.000 1.149 112 S CA 0.129 58.342 58.200 0.022 0.000 0.866 112 S CB 2.110 65.355 63.200 0.075 0.000 1.111 112 S HN 0.906 nan 8.310 nan 0.000 0.457 113 S N 2.289 117.906 115.700 -0.139 0.000 2.548 113 S HA 0.455 4.926 4.470 0.003 0.000 0.215 113 S C 0.976 175.440 174.600 -0.227 0.000 0.976 113 S CA 0.289 58.412 58.200 -0.128 0.000 0.908 113 S CB -0.259 62.884 63.200 -0.096 0.000 0.781 113 S HN 1.274 nan 8.310 nan 0.000 0.519 114 A N 1.955 124.492 122.820 -0.472 0.000 2.555 114 A HA 0.285 4.607 4.320 0.003 0.000 0.233 114 A C 0.342 177.660 177.584 -0.443 0.000 1.060 114 A CA 0.157 51.796 52.037 -0.664 0.000 0.759 114 A CB 0.012 18.184 19.000 -1.380 0.000 0.995 114 A HN 0.520 nan 8.150 nan 0.000 0.506 115 K N 0.376 120.663 120.400 -0.187 0.000 2.087 115 K HA 0.366 4.688 4.320 0.003 0.000 0.255 115 K C -0.054 176.680 176.600 0.224 0.000 0.988 115 K CA -0.261 56.045 56.287 0.032 0.000 0.915 115 K CB 0.967 33.483 32.500 0.026 0.000 1.043 115 K HN 0.703 nan 8.250 nan 0.000 0.457 116 T N 2.284 117.009 114.554 0.286 0.000 2.867 116 T HA 0.068 4.420 4.350 0.003 0.000 0.297 116 T C -0.442 174.429 174.700 0.284 0.000 0.989 116 T CA 0.282 62.594 62.100 0.354 0.000 1.159 116 T CB 0.160 69.162 68.868 0.224 0.000 0.928 116 T HN 0.446 nan 8.240 nan 0.000 0.538 117 T N 6.647 121.410 114.554 0.348 0.000 2.928 117 T HA 0.464 4.816 4.350 0.003 0.000 0.296 117 T C -2.666 172.146 174.700 0.186 0.000 1.000 117 T CA -1.348 60.889 62.100 0.228 0.000 0.989 117 T CB 2.052 71.031 68.868 0.184 0.000 1.005 117 T HN 0.288 nan 8.240 nan 0.000 0.442 118 P HA 0.346 nan 4.420 nan 0.000 0.277 118 P C -2.731 174.542 177.300 -0.045 0.000 1.240 118 P CA -1.820 61.305 63.100 0.042 0.000 0.798 118 P CB -0.032 31.714 31.700 0.077 0.000 0.979 119 P HA 0.135 nan 4.420 nan 0.000 0.276 119 P C -0.469 176.740 177.300 -0.152 0.000 1.244 119 P CA -0.162 62.872 63.100 -0.111 0.000 0.801 119 P CB 0.584 32.103 31.700 -0.302 0.000 1.006 120 S N 0.551 116.133 115.700 -0.196 0.000 2.429 120 S HA 0.334 4.805 4.470 0.003 0.000 0.302 120 S C -0.120 174.085 174.600 -0.659 0.000 1.115 120 S CA -0.558 57.382 58.200 -0.434 0.000 1.095 120 S CB 0.340 63.279 63.200 -0.435 0.000 0.987 120 S HN 0.165 nan 8.310 nan 0.000 0.474 121 V N 5.504 125.066 119.914 -0.586 0.000 2.347 121 V HA 0.423 4.545 4.120 0.003 0.000 0.280 121 V C -1.215 174.652 176.094 -0.379 0.000 1.021 121 V CA -0.624 61.432 62.300 -0.406 0.000 0.847 121 V CB 0.086 31.771 31.823 -0.231 0.000 0.990 121 V HN 0.734 nan 8.190 nan 0.000 0.444 122 Y N 6.200 126.509 120.300 0.016 0.000 2.393 122 Y HA 0.590 5.142 4.550 0.003 0.000 0.341 122 Y C -2.247 173.684 175.900 0.051 0.000 0.988 122 Y CA -3.317 54.804 58.100 0.034 0.000 1.078 122 Y CB 2.015 40.498 38.460 0.039 0.000 1.203 122 Y HN 0.413 nan 8.280 nan 0.000 0.453 123 P HA 0.301 nan 4.420 nan 0.000 0.284 123 P C -0.980 176.429 177.300 0.181 0.000 1.253 123 P CA -0.285 62.931 63.100 0.194 0.000 0.800 123 P CB 1.571 33.380 31.700 0.181 0.000 0.961 124 L N 2.233 123.563 121.223 0.179 0.000 2.337 124 L HA 0.597 4.939 4.340 0.003 0.000 0.269 124 L C 0.405 177.322 176.870 0.079 0.000 1.018 124 L CA -0.660 54.254 54.840 0.123 0.000 0.876 124 L CB 1.132 43.262 42.059 0.118 0.000 1.236 124 L HN 0.366 nan 8.230 nan 0.000 0.436 125 A N 3.864 126.737 122.820 0.089 0.000 2.325 125 A HA 0.893 5.215 4.320 0.003 0.000 0.333 125 A C -2.373 175.253 177.584 0.069 0.000 1.155 125 A CA -1.429 50.657 52.037 0.083 0.000 0.814 125 A CB 0.471 19.606 19.000 0.224 0.000 1.206 125 A HN 0.442 nan 8.150 nan 0.000 0.482 126 P HA 0.224 nan 4.420 nan 0.000 0.264 126 P C 0.879 178.232 177.300 0.088 0.000 1.193 126 P CA 0.481 63.614 63.100 0.055 0.000 0.763 126 P CB 0.956 32.690 31.700 0.055 0.000 0.810 127 G N 2.023 110.858 108.800 0.058 0.000 2.610 127 G HA2 -0.008 3.953 3.960 0.003 0.000 0.215 127 G HA3 -0.008 3.953 3.960 0.003 0.000 0.215 127 G C 0.273 175.203 174.900 0.049 0.000 1.243 127 G CA 0.292 45.424 45.100 0.053 0.000 0.847 127 G HN 0.661 nan 8.290 nan 0.000 0.560 128 S N 0.719 116.441 115.700 0.036 0.000 2.555 128 S HA 0.204 4.675 4.470 0.003 0.000 0.264 128 S C 1.836 176.461 174.600 0.041 0.000 1.378 128 S CA 0.438 58.657 58.200 0.032 0.000 0.996 128 S CB 0.678 63.892 63.200 0.024 0.000 0.869 128 S HN 1.148 nan 8.310 nan 0.000 0.546 129 A N 1.968 124.809 122.820 0.034 0.000 2.104 129 A HA 0.237 4.559 4.320 0.003 0.000 0.223 129 A C 1.438 179.051 177.584 0.049 0.000 1.164 129 A CA 1.906 53.965 52.037 0.037 0.000 0.659 129 A CB -1.975 17.041 19.000 0.027 0.000 0.808 129 A HN 2.538 nan 8.150 nan 0.000 0.465 134 T N 0.492 115.060 114.554 0.024 0.000 3.154 134 T HA 0.246 4.598 4.350 0.003 0.000 0.381 134 T C 0.980 175.693 174.700 0.021 0.000 1.368 134 T CA -0.583 61.526 62.100 0.016 0.000 1.155 134 T CB 0.654 69.526 68.868 0.006 0.000 1.120 134 T HN 0.277 nan 8.240 nan 0.000 0.570 135 N N 3.134 121.846 118.700 0.020 0.000 2.096 135 N HA -0.229 4.513 4.740 0.003 0.000 0.198 135 N C 2.095 177.619 175.510 0.023 0.000 1.017 135 N CA 2.513 55.576 53.050 0.021 0.000 0.889 135 N CB -0.333 38.163 38.487 0.015 0.000 1.081 135 N HN 0.610 nan 8.380 nan 0.000 0.549 136 S N -0.795 114.914 115.700 0.015 0.000 2.395 136 S HA 0.111 4.583 4.470 0.003 0.000 0.225 136 S C 1.046 175.653 174.600 0.012 0.000 1.027 136 S CA 0.639 58.847 58.200 0.014 0.000 0.965 136 S CB 0.286 63.490 63.200 0.007 0.000 0.812 136 S HN 0.215 nan 8.310 nan 0.000 0.482 137 M N 0.977 120.578 119.600 0.002 0.000 2.619 137 M HA 0.642 5.124 4.480 0.003 0.000 0.297 137 M C -1.315 174.969 176.300 -0.027 0.000 1.229 137 M CA -0.619 54.673 55.300 -0.015 0.000 0.860 137 M CB 2.276 34.859 32.600 -0.029 0.000 1.741 137 M HN 0.068 nan 8.290 nan 0.000 0.462 138 V N 0.891 120.766 119.914 -0.065 0.000 2.789 138 V HA 0.662 4.784 4.120 0.003 0.000 0.311 138 V C -0.911 175.058 176.094 -0.208 0.000 1.073 138 V CA -0.105 62.127 62.300 -0.113 0.000 0.921 138 V CB 2.487 34.247 31.823 -0.105 0.000 1.009 138 V HN 0.959 nan 8.190 nan 0.000 0.426 139 T N 7.529 121.962 114.554 -0.201 0.000 2.794 139 T HA 0.692 5.043 4.350 0.003 0.000 0.280 139 T C -0.496 174.029 174.700 -0.291 0.000 0.987 139 T CA -0.110 61.856 62.100 -0.223 0.000 0.993 139 T CB 1.017 69.816 68.868 -0.115 0.000 0.939 139 T HN 0.523 nan 8.240 nan 0.000 0.449 140 L N 1.610 122.601 121.223 -0.387 0.000 2.256 140 L HA 0.963 5.304 4.340 0.003 0.000 0.261 140 L C 0.627 177.368 176.870 -0.214 0.000 1.022 140 L CA -0.811 53.811 54.840 -0.364 0.000 0.828 140 L CB 2.172 43.892 42.059 -0.564 0.000 1.374 140 L HN 0.803 nan 8.230 nan 0.000 0.436 141 G N -1.169 107.649 108.800 0.030 0.000 2.687 141 G HA2 0.576 4.538 3.960 0.003 0.000 0.291 141 G HA3 0.576 4.538 3.960 0.003 0.000 0.291 141 G C -2.324 172.862 174.900 0.477 0.000 1.420 141 G CA -0.363 44.906 45.100 0.282 0.000 0.796 141 G HN 0.622 nan 8.290 nan 0.000 0.485 142 c N -0.300 118.556 118.600 0.426 0.000 2.782 142 c HA 0.709 5.281 4.570 0.003 0.000 0.328 142 c C -1.292 172.903 174.090 0.174 0.000 1.145 142 c CA -0.649 55.818 56.329 0.230 0.000 1.358 142 c CB 0.810 43.328 42.510 0.013 0.000 1.841 142 c HN 0.818 nan 8.230 nan 0.000 0.477 143 L N 6.378 127.691 121.223 0.150 0.000 2.294 143 L HA 0.699 5.041 4.340 0.003 0.000 0.283 143 L C -0.660 176.255 176.870 0.075 0.000 1.015 143 L CA 0.055 54.989 54.840 0.156 0.000 0.831 143 L CB 1.421 43.622 42.059 0.238 0.000 1.217 143 L HN 0.504 nan 8.230 nan 0.000 0.420 144 V N 5.369 125.319 119.914 0.060 0.000 2.304 144 V HA 0.477 4.598 4.120 0.003 0.000 0.269 144 V C 0.059 176.237 176.094 0.140 0.000 1.036 144 V CA -0.633 61.660 62.300 -0.012 0.000 0.840 144 V CB 0.636 32.404 31.823 -0.093 0.000 1.036 144 V HN 0.760 nan 8.190 nan 0.000 0.466 145 K N 3.346 123.802 120.400 0.094 0.000 2.318 145 K HA 0.660 4.981 4.320 0.003 0.000 0.249 145 K C 0.614 177.319 176.600 0.174 0.000 0.942 145 K CA -0.006 56.389 56.287 0.180 0.000 0.808 145 K CB 1.894 34.508 32.500 0.190 0.000 1.189 145 K HN 0.940 nan 8.250 nan 0.000 0.428 146 G N 3.257 112.148 108.800 0.152 0.000 2.333 146 G HA2 -0.271 3.691 3.960 0.003 0.000 0.296 146 G HA3 -0.271 3.691 3.960 0.003 0.000 0.296 146 G C -0.862 174.115 174.900 0.130 0.000 1.059 146 G CA 1.019 46.174 45.100 0.092 0.000 1.050 146 G HN 0.650 nan 8.290 nan 0.000 0.508 147 Y N -1.849 118.480 120.300 0.048 0.000 2.562 147 Y HA 0.880 5.432 4.550 0.003 0.000 0.343 147 Y C -0.613 175.426 175.900 0.232 0.000 1.025 147 Y CA -3.282 54.809 58.100 -0.016 0.000 1.082 147 Y CB 1.612 39.882 38.460 -0.316 0.000 1.264 147 Y HN 0.463 nan 8.280 nan 0.000 0.478 148 F N 3.953 124.001 119.950 0.165 0.000 2.635 148 F HA 0.690 5.218 4.527 0.002 0.000 0.314 148 F C -3.049 172.999 175.800 0.414 0.000 1.119 148 F CA -2.051 56.113 58.000 0.274 0.000 1.000 148 F CB 2.437 41.536 39.000 0.165 0.000 1.278 148 F HN 0.452 nan 8.300 nan 0.000 0.446 149 P HA 0.292 nan 4.420 nan 0.000 0.325 149 P C -1.091 176.100 177.300 -0.182 0.000 1.298 149 P CA -0.298 62.202 63.100 -1.000 0.000 0.771 149 P CB 1.193 32.091 31.700 -1.336 0.000 1.389 150 E N 0.018 119.956 120.200 -0.437 0.000 2.374 150 E HA 0.297 4.649 4.350 0.003 0.000 0.260 150 E C -1.759 174.757 176.600 -0.140 0.000 1.101 150 E CA -0.937 55.301 56.400 -0.269 0.000 0.907 150 E CB -0.035 29.358 29.700 -0.511 0.000 1.014 150 E HN 0.427 nan 8.360 nan 0.000 0.427 151 P HA 0.377 nan 4.420 nan 0.000 0.309 151 P C -1.003 176.322 177.300 0.041 0.000 1.302 151 P CA -0.606 62.486 63.100 -0.012 0.000 0.835 151 P CB 1.084 32.755 31.700 -0.047 0.000 1.324 152 V N -4.421 115.463 119.914 -0.050 0.000 2.914 152 V HA 0.773 4.895 4.120 0.003 0.000 0.314 152 V C -0.518 175.506 176.094 -0.117 0.000 1.084 152 V CA -0.536 61.670 62.300 -0.156 0.000 0.963 152 V CB 1.432 32.962 31.823 -0.488 0.000 1.025 152 V HN 0.512 nan 8.190 nan 0.000 0.432 153 T N 2.515 116.999 114.554 -0.117 0.000 2.786 153 T HA 0.739 5.090 4.350 0.003 0.000 0.283 153 T C -0.255 174.368 174.700 -0.128 0.000 0.992 153 T CA -0.291 61.751 62.100 -0.097 0.000 0.954 153 T CB 1.458 70.279 68.868 -0.078 0.000 0.934 153 T HN 0.702 nan 8.240 nan 0.000 0.440 163 S N -0.509 115.212 115.700 0.035 0.000 3.631 163 S HA -0.123 4.348 4.470 0.003 0.000 0.366 163 S C 1.345 175.957 174.600 0.021 0.000 0.993 163 S CA 1.487 59.693 58.200 0.010 0.000 1.167 163 S CB -1.706 61.500 63.200 0.010 0.000 0.909 163 S HN 1.174 nan 8.310 nan 0.000 0.478 164 G N -0.128 108.694 108.800 0.036 0.000 2.205 164 G HA2 -0.369 3.593 3.960 0.003 0.000 0.261 164 G HA3 -0.369 3.593 3.960 0.003 0.000 0.261 164 G C 1.069 175.998 174.900 0.048 0.000 0.980 164 G CA 0.988 46.111 45.100 0.038 0.000 0.632 164 G HN 1.795 nan 8.290 nan 0.000 0.533 165 S N -0.579 115.156 115.700 0.058 0.000 2.406 165 S HA 0.286 4.757 4.470 0.003 0.000 0.228 165 S C 1.156 175.790 174.600 0.057 0.000 1.020 165 S CA 0.770 59.000 58.200 0.051 0.000 0.965 165 S CB 0.089 63.320 63.200 0.051 0.000 0.798 165 S HN 0.557 nan 8.310 nan 0.000 0.488 166 L N 2.802 124.081 121.223 0.093 0.000 2.259 166 L HA 0.366 4.708 4.340 0.003 0.000 0.288 166 L C 0.902 177.818 176.870 0.077 0.000 1.051 166 L CA -0.182 54.705 54.840 0.078 0.000 0.824 166 L CB 1.352 43.481 42.059 0.116 0.000 1.206 166 L HN 0.474 nan 8.230 nan 0.000 0.429 167 S N -0.796 114.917 115.700 0.022 0.000 2.589 167 S HA 0.188 4.660 4.470 0.003 0.000 0.235 167 S C 0.613 175.187 174.600 -0.045 0.000 1.051 167 S CA -0.384 57.821 58.200 0.008 0.000 0.978 167 S CB 0.567 63.772 63.200 0.007 0.000 0.929 167 S HN 0.401 nan 8.310 nan 0.000 0.523 168 S N 1.602 117.266 115.700 -0.061 0.000 2.585 168 S HA 0.716 5.188 4.470 0.003 0.000 0.277 168 S C 0.659 175.175 174.600 -0.140 0.000 1.241 168 S CA 0.134 58.279 58.200 -0.091 0.000 1.041 168 S CB 0.749 63.910 63.200 -0.065 0.000 0.987 168 S HN 1.272 nan 8.310 nan 0.000 0.512 172 H N 1.940 120.953 119.070 -0.096 0.000 2.970 172 H HA 0.475 5.033 4.556 0.003 0.000 0.315 172 H C -0.704 174.451 175.328 -0.287 0.000 0.992 172 H CA -0.318 55.557 56.048 -0.289 0.000 1.363 172 H CB 2.149 31.661 29.762 -0.417 0.000 1.532 172 H HN 0.566 nan 8.280 nan 0.000 0.514 173 T N 5.198 119.667 114.554 -0.141 0.000 2.770 173 T HA 0.288 4.639 4.350 0.003 0.000 0.297 173 T C 0.228 174.858 174.700 -0.116 0.000 0.997 173 T CA -0.468 61.632 62.100 -0.000 0.000 0.949 173 T CB -0.060 68.843 68.868 0.058 0.000 0.941 173 T HN 0.162 nan 8.240 nan 0.000 0.457 174 F N 4.078 124.105 119.950 0.127 0.000 2.389 174 F HA 0.382 4.911 4.527 0.002 0.000 0.337 174 F C -1.658 174.200 175.800 0.097 0.000 1.112 174 F CA -2.564 55.498 58.000 0.103 0.000 1.192 174 F CB -0.062 38.992 39.000 0.090 0.000 1.185 174 F HN 0.328 nan 8.300 nan 0.000 0.552 175 P HA 0.096 nan 4.420 nan 0.000 0.265 175 P C -0.700 176.725 177.300 0.209 0.000 1.193 175 P CA -0.190 63.019 63.100 0.182 0.000 0.765 175 P CB 0.332 32.122 31.700 0.150 0.000 0.823 176 A N 3.077 126.016 122.820 0.198 0.000 2.425 176 A HA 0.377 4.698 4.320 0.003 0.000 0.242 176 A C -0.102 177.625 177.584 0.239 0.000 1.077 176 A CA 0.002 52.185 52.037 0.243 0.000 0.781 176 A CB 0.112 19.269 19.000 0.262 0.000 1.020 176 A HN 0.389 nan 8.150 nan 0.000 0.494 177 V N 1.838 121.880 119.914 0.214 0.000 2.735 177 V HA 0.387 4.508 4.120 0.003 0.000 0.310 177 V C -0.566 175.563 176.094 0.058 0.000 1.061 177 V CA -0.627 61.755 62.300 0.136 0.000 0.913 177 V CB 1.671 33.542 31.823 0.081 0.000 1.005 177 V HN 0.812 nan 8.190 nan 0.000 0.428 178 L N 4.481 125.673 121.223 -0.050 0.000 2.265 178 L HA 0.540 4.882 4.340 0.003 0.000 0.288 178 L C -0.016 176.758 176.870 -0.161 0.000 1.058 178 L CA 0.401 55.081 54.840 -0.266 0.000 0.809 178 L CB 1.167 43.018 42.059 -0.346 0.000 1.179 178 L HN 0.863 nan 8.230 nan 0.000 0.429 179 Q N 3.798 123.497 119.800 -0.167 0.000 2.533 179 Q HA 0.711 5.052 4.340 0.003 0.000 0.251 179 Q C -0.385 175.547 176.000 -0.112 0.000 0.966 179 Q CA -0.634 55.107 55.803 -0.102 0.000 0.714 179 Q CB 1.214 29.920 28.738 -0.054 0.000 1.284 179 Q HN 0.624 nan 8.270 nan 0.000 0.478 184 L N 0.946 122.026 121.223 -0.238 0.000 2.331 184 L HA 0.523 4.865 4.340 0.003 0.000 0.275 184 L C -0.570 176.111 176.870 -0.314 0.000 1.022 184 L CA -0.963 53.773 54.840 -0.174 0.000 0.812 184 L CB 1.147 43.163 42.059 -0.071 0.000 1.257 184 L HN -0.159 nan 8.230 nan 0.000 0.435 185 Y N 0.076 120.179 120.300 -0.329 0.000 2.376 185 Y HA 0.514 5.066 4.550 0.002 0.000 0.325 185 Y C 0.369 176.014 175.900 -0.425 0.000 1.199 185 Y CA -0.325 57.478 58.100 -0.495 0.000 1.206 185 Y CB 1.924 39.833 38.460 -0.917 0.000 1.229 185 Y HN 0.401 nan 8.280 nan 0.000 0.480 186 T N 3.957 118.545 114.554 0.057 0.000 2.952 186 T HA 0.607 4.958 4.350 0.003 0.000 0.305 186 T C -1.516 173.344 174.700 0.266 0.000 1.064 186 T CA -0.725 61.496 62.100 0.201 0.000 1.008 186 T CB 1.296 70.238 68.868 0.124 0.000 1.078 186 T HN 0.623 nan 8.240 nan 0.000 0.459 187 L N 1.724 123.133 121.223 0.310 0.000 2.491 187 L HA 0.952 5.294 4.340 0.003 0.000 0.254 187 L C -1.248 175.747 176.870 0.208 0.000 1.048 187 L CA -0.601 54.395 54.840 0.260 0.000 0.855 187 L CB 2.197 44.431 42.059 0.291 0.000 1.466 187 L HN 0.804 nan 8.230 nan 0.000 0.409 188 S N 0.662 116.506 115.700 0.240 0.000 2.588 188 S HA 0.798 5.269 4.470 0.003 0.000 0.275 188 S C -1.031 173.809 174.600 0.399 0.000 1.130 188 S CA -0.602 57.746 58.200 0.247 0.000 0.855 188 S CB 1.732 65.024 63.200 0.152 0.000 1.116 188 S HN 0.814 nan 8.310 nan 0.000 0.472 189 S N 0.719 116.658 115.700 0.398 0.000 2.548 189 S HA 0.772 5.244 4.470 0.003 0.000 0.276 189 S C -0.896 174.040 174.600 0.560 0.000 1.129 189 S CA -0.358 58.140 58.200 0.498 0.000 0.931 189 S CB 1.326 64.787 63.200 0.435 0.000 1.068 189 S HN 1.482 nan 8.310 nan 0.000 0.480 190 S N 2.640 118.602 115.700 0.437 0.000 2.568 190 S HA 0.875 5.346 4.470 0.003 0.000 0.302 190 S C -0.988 173.519 174.600 -0.155 0.000 1.082 190 S CA -0.717 57.590 58.200 0.178 0.000 1.009 190 S CB 1.643 64.994 63.200 0.251 0.000 1.069 190 S HN 1.035 nan 8.310 nan 0.000 0.500 191 V N 1.894 121.493 119.914 -0.525 0.000 2.733 191 V HA 0.680 4.802 4.120 0.003 0.000 0.306 191 V C -1.107 174.695 176.094 -0.488 0.000 1.084 191 V CA -0.159 61.718 62.300 -0.705 0.000 0.905 191 V CB 2.257 33.206 31.823 -1.457 0.000 1.010 191 V HN 1.150 nan 8.190 nan 0.000 0.424 192 T N 6.293 120.654 114.554 -0.321 0.000 2.779 192 T HA 0.721 5.072 4.350 0.003 0.000 0.280 192 T C -0.449 174.129 174.700 -0.203 0.000 0.987 192 T CA -0.342 61.619 62.100 -0.231 0.000 0.966 192 T CB 1.311 70.103 68.868 -0.127 0.000 0.933 192 T HN 1.090 nan 8.240 nan 0.000 0.442 193 V N 1.038 120.838 119.914 -0.189 0.000 3.102 193 V HA 0.786 4.907 4.120 0.003 0.000 0.312 193 V C -3.114 172.949 176.094 -0.052 0.000 1.135 193 V CA -3.496 58.735 62.300 -0.115 0.000 1.022 193 V CB 1.598 33.352 31.823 -0.115 0.000 1.056 193 V HN 0.450 nan 8.190 nan 0.000 0.436 194 P HA 0.149 nan 4.420 nan 0.000 0.265 194 P C 0.864 178.205 177.300 0.069 0.000 1.193 194 P CA 0.548 63.661 63.100 0.023 0.000 0.765 194 P CB 0.799 32.515 31.700 0.027 0.000 0.823 195 S N 0.852 116.595 115.700 0.071 0.000 2.489 195 S HA -0.038 4.434 4.470 0.003 0.000 0.228 195 S C 1.003 175.679 174.600 0.126 0.000 0.995 195 S CA 0.248 58.526 58.200 0.130 0.000 0.934 195 S CB -0.844 62.416 63.200 0.101 0.000 0.771 195 S HN 0.577 nan 8.310 nan 0.000 0.522 199 W N 2.864 124.164 121.300 -0.002 0.000 2.883 199 W HA 0.713 5.374 4.660 0.003 0.000 0.335 199 W C -2.930 173.592 176.519 0.005 0.000 1.083 199 W CA -1.669 55.678 57.345 0.002 0.000 1.233 199 W CB 1.931 31.387 29.460 -0.006 0.000 1.412 199 W HN -0.032 nan 8.180 nan 0.000 0.490 203 E N 4.303 124.504 120.200 0.001 0.000 2.046 203 E HA 0.421 4.772 4.350 0.003 0.000 0.279 203 E C -0.258 176.418 176.600 0.127 0.000 0.989 203 E CA -0.034 56.402 56.400 0.060 0.000 0.798 203 E CB 1.244 30.994 29.700 0.082 0.000 1.086 203 E HN 0.587 nan 8.360 nan 0.000 0.399 204 T N -0.471 114.145 114.554 0.104 0.000 2.946 204 T HA 0.075 4.427 4.350 0.003 0.000 0.311 204 T C 0.244 175.106 174.700 0.269 0.000 1.063 204 T CA -0.497 61.709 62.100 0.176 0.000 1.139 204 T CB 0.636 69.576 68.868 0.121 0.000 0.994 204 T HN 0.130 nan 8.240 nan 0.000 0.547 205 V N 4.304 124.454 119.914 0.393 0.000 2.378 205 V HA 0.484 4.606 4.120 0.003 0.000 0.288 205 V C 0.500 176.821 176.094 0.379 0.000 1.016 205 V CA -0.585 61.930 62.300 0.359 0.000 0.840 205 V CB 1.676 33.651 31.823 0.254 0.000 0.994 205 V HN 1.230 nan 8.190 nan 0.000 0.431 209 N N 3.826 122.277 118.700 -0.415 0.000 2.446 209 N HA 0.640 5.381 4.740 0.003 0.000 0.265 209 N C -0.904 174.452 175.510 -0.258 0.000 0.975 209 N CA -0.584 52.317 53.050 -0.249 0.000 0.928 209 N CB 2.032 40.422 38.487 -0.162 0.000 1.160 209 N HN 0.551 nan 8.380 nan 0.000 0.495 210 V N 1.166 120.951 119.914 -0.215 0.000 2.459 210 V HA 0.819 4.941 4.120 0.003 0.000 0.295 210 V C -0.306 175.698 176.094 -0.149 0.000 1.029 210 V CA -0.773 61.404 62.300 -0.205 0.000 0.874 210 V CB 1.357 33.043 31.823 -0.227 0.000 0.985 210 V HN 0.791 nan 8.190 nan 0.000 0.438 211 A N 3.281 126.022 122.820 -0.131 0.000 2.343 211 A HA 0.662 4.983 4.320 0.003 0.000 0.308 211 A C -0.778 176.776 177.584 -0.049 0.000 1.092 211 A CA -0.495 51.492 52.037 -0.083 0.000 0.751 211 A CB 0.814 19.767 19.000 -0.078 0.000 1.203 211 A HN 0.969 nan 8.150 nan 0.000 0.452 212 H N 4.733 123.716 119.070 -0.145 0.000 2.718 212 H HA 0.278 4.836 4.556 0.003 0.000 0.295 212 H C -2.178 173.100 175.328 -0.084 0.000 1.051 212 H CA -2.019 53.945 56.048 -0.140 0.000 1.260 212 H CB 1.709 31.389 29.762 -0.137 0.000 1.403 212 H HN 0.384 nan 8.280 nan 0.000 0.488 213 P HA -0.181 nan 4.420 nan 0.000 0.214 213 P C 1.402 178.520 177.300 -0.304 0.000 1.163 213 P CA 1.951 64.907 63.100 -0.239 0.000 0.889 213 P CB 0.151 31.740 31.700 -0.186 0.000 0.790 214 A N -0.109 122.410 122.820 -0.502 0.000 1.986 214 A HA -0.189 4.133 4.320 0.003 0.000 0.220 214 A C 2.127 179.586 177.584 -0.208 0.000 1.171 214 A CA 2.408 54.234 52.037 -0.352 0.000 0.640 214 A CB -1.452 17.330 19.000 -0.364 0.000 0.811 214 A HN 0.387 nan 8.150 nan 0.000 0.451 215 S N -2.389 113.182 115.700 -0.216 0.000 2.554 215 S HA 0.302 4.773 4.470 0.003 0.000 0.226 215 S C 0.532 175.137 174.600 0.009 0.000 0.980 215 S CA 0.673 58.891 58.200 0.030 0.000 0.939 215 S CB -0.288 63.070 63.200 0.263 0.000 0.832 215 S HN 0.627 nan 8.310 nan 0.000 0.486 216 S N 1.952 117.621 115.700 -0.052 0.000 3.550 216 S HA -0.129 4.343 4.470 0.003 0.000 0.372 216 S C 0.346 174.941 174.600 -0.008 0.000 0.966 216 S CA 0.969 59.148 58.200 -0.035 0.000 1.229 216 S CB -2.169 61.017 63.200 -0.024 0.000 0.917 216 S HN 1.103 nan 8.310 nan 0.000 0.496 217 T N -1.265 113.293 114.554 0.007 0.000 2.912 217 T HA 0.773 5.124 4.350 0.003 0.000 0.288 217 T C -0.814 173.878 174.700 -0.012 0.000 1.030 217 T CA -0.894 61.212 62.100 0.011 0.000 1.020 217 T CB 2.352 71.243 68.868 0.037 0.000 1.056 217 T HN 0.142 nan 8.240 nan 0.000 0.480 218 K N 1.945 122.328 120.400 -0.028 0.000 2.651 218 K HA 0.480 4.802 4.320 0.003 0.000 0.259 218 K C -1.858 174.710 176.600 -0.053 0.000 1.017 218 K CA -0.515 55.743 56.287 -0.048 0.000 0.897 218 K CB 2.395 34.868 32.500 -0.044 0.000 1.262 218 K HN 0.613 nan 8.250 nan 0.000 0.460 219 V N 2.517 122.386 119.914 -0.076 0.000 2.628 219 V HA 0.378 4.499 4.120 0.003 0.000 0.306 219 V C -0.585 175.456 176.094 -0.088 0.000 1.045 219 V CA -0.823 61.432 62.300 -0.076 0.000 0.905 219 V CB 1.959 33.726 31.823 -0.093 0.000 0.997 219 V HN 0.585 nan 8.190 nan 0.000 0.436 220 D N 3.397 123.759 120.400 -0.063 0.000 2.453 220 D HA 0.366 5.008 4.640 0.003 0.000 0.238 220 D C -0.453 175.824 176.300 -0.038 0.000 1.088 220 D CA -0.545 53.419 54.000 -0.060 0.000 0.854 220 D CB 1.778 42.559 40.800 -0.032 0.000 1.076 220 D HN 0.201 nan 8.370 nan 0.000 0.533 221 K N 2.127 122.496 120.400 -0.053 0.000 2.316 221 K HA 0.205 4.527 4.320 0.003 0.000 0.267 221 K C -0.448 176.179 176.600 0.044 0.000 1.025 221 K CA -0.741 55.544 56.287 -0.003 0.000 0.896 221 K CB 0.799 33.291 32.500 -0.013 0.000 1.124 221 K HN 0.172 nan 8.250 nan 0.000 0.451 222 K N 6.142 126.592 120.400 0.084 0.000 2.258 222 K HA 0.230 4.552 4.320 0.003 0.000 0.284 222 K C 0.213 176.930 176.600 0.195 0.000 1.051 222 K CA -0.546 55.825 56.287 0.140 0.000 0.923 222 K CB 0.473 33.042 32.500 0.114 0.000 1.046 222 K HN 0.423 nan 8.250 nan 0.000 0.474 226 V N 0.000 120.106 119.914 0.319 0.000 2.409 226 V HA 0.000 4.122 4.120 0.003 0.000 0.244 226 V CA 0.000 62.432 62.300 0.220 0.000 1.235 226 V CB 0.000 31.890 31.823 0.112 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556