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 2gsw_1_D DATA FIRST_RESID 4 DATA SEQUENCE LVINGTPRKH GRTRIAASYI AALYHTDLID LSEFVLPVFN GEAEQSELLK DATA SEQUENCE VQELKQRVTK ADAIVLLSPE YHSGXSGALK NALDFLSSEQ FKYKPVALLA DATA SEQUENCE VAGGGKGGIN ALNNXRTVXR GVYANVIPKQ LVLDPVHIDV ENATVAENIK DATA SEQUENCE ESIKELVEEL SXFAKAG 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.856 176.870 -0.024 0.000 1.165 4 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 4 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 5 V N 5.193 125.087 119.914 -0.032 0.000 2.531 5 V HA 0.602 4.807 4.120 0.142 0.000 0.301 5 V C -0.350 175.716 176.094 -0.047 0.000 1.034 5 V CA -0.333 61.945 62.300 -0.038 0.000 0.865 5 V CB 1.799 33.601 31.823 -0.035 0.000 0.995 5 V HN 0.606 nan 8.190 nan 0.000 0.424 6 I N 4.012 124.553 120.570 -0.047 0.000 2.378 6 I HA 0.407 4.662 4.170 0.142 0.000 0.291 6 I C -0.214 175.871 176.117 -0.054 0.000 0.992 6 I CA -0.574 60.690 61.300 -0.061 0.000 1.154 6 I CB 1.879 39.849 38.000 -0.051 0.000 1.315 6 I HN 0.590 nan 8.210 nan 0.000 0.448 7 N N 3.994 122.663 118.700 -0.051 0.000 2.434 7 N HA 0.301 5.127 4.740 0.142 0.000 0.272 7 N C 0.792 176.271 175.510 -0.052 0.000 1.040 7 N CA -0.086 52.939 53.050 -0.042 0.000 0.956 7 N CB 1.822 40.297 38.487 -0.019 0.000 1.108 7 N HN 0.704 nan 8.380 nan 0.000 0.481 8 G N 1.500 110.255 108.800 -0.075 0.000 2.441 8 G HA2 -0.104 3.941 3.960 0.142 0.000 0.212 8 G HA3 -0.104 3.941 3.960 0.142 0.000 0.212 8 G C 0.492 175.325 174.900 -0.112 0.000 1.164 8 G CA 0.224 45.261 45.100 -0.104 0.000 0.811 8 G HN 0.603 nan 8.290 nan 0.000 0.535 9 T N 2.877 117.366 114.554 -0.109 0.000 2.831 9 T HA 0.230 4.666 4.350 0.142 0.000 0.291 9 T C -0.995 173.695 174.700 -0.018 0.000 0.981 9 T CA -0.813 61.241 62.100 -0.076 0.000 1.174 9 T CB 1.251 70.090 68.868 -0.049 0.000 0.929 9 T HN 0.058 nan 8.240 nan 0.000 0.532 10 P HA 0.079 nan 4.420 nan 0.000 0.249 10 P C -0.232 177.077 177.300 0.015 0.000 1.229 10 P CA 0.059 63.185 63.100 0.043 0.000 0.788 10 P CB 0.209 31.957 31.700 0.080 0.000 1.072 11 R N 0.893 121.369 120.500 -0.041 0.000 2.202 11 R HA 0.278 4.703 4.340 0.142 0.000 0.334 11 R C 1.202 177.394 176.300 -0.181 0.000 1.036 11 R CA -0.469 55.513 56.100 -0.195 0.000 0.878 11 R CB 0.762 30.826 30.300 -0.393 0.000 1.067 11 R HN -0.026 nan 8.270 nan 0.000 0.457 12 K N 1.474 121.837 120.400 -0.062 0.000 2.360 12 K HA -0.181 4.224 4.320 0.142 0.000 0.201 12 K C 0.374 177.015 176.600 0.068 0.000 1.046 12 K CA 1.433 57.745 56.287 0.042 0.000 0.940 12 K CB -0.142 32.428 32.500 0.117 0.000 0.748 12 K HN 0.729 nan 8.250 nan 0.000 0.465 13 H N -1.716 117.378 119.070 0.041 0.000 2.505 13 H HA 0.423 5.074 4.556 0.158 0.000 0.260 13 H C 0.121 175.472 175.328 0.038 0.000 1.232 13 H CA -0.742 55.327 56.048 0.035 0.000 0.991 13 H CB 0.313 30.092 29.762 0.028 0.000 1.729 13 H HN 0.013 nan 8.280 nan 0.000 0.561 14 G N 0.272 109.022 108.800 -0.083 0.000 2.410 14 G HA2 0.232 4.277 3.960 0.142 0.000 0.330 14 G HA3 0.232 4.277 3.960 0.142 0.000 0.330 14 G C 0.456 175.360 174.900 0.006 0.000 1.142 14 G CA -1.133 43.936 45.100 -0.052 0.000 0.902 14 G HN 0.406 nan 8.290 nan 0.000 0.491 15 R N 0.101 120.611 120.500 0.017 0.000 2.148 15 R HA -0.071 4.354 4.340 0.142 0.000 0.227 15 R C 2.462 178.767 176.300 0.008 0.000 1.103 15 R CA 1.624 57.736 56.100 0.020 0.000 0.983 15 R CB -0.251 30.062 30.300 0.023 0.000 0.874 15 R HN 0.544 nan 8.270 nan 0.000 0.451 16 T N 0.600 115.151 114.554 -0.005 0.000 2.867 16 T HA -0.118 4.318 4.350 0.142 0.000 0.268 16 T C 1.736 176.432 174.700 -0.007 0.000 1.057 16 T CA 0.968 63.056 62.100 -0.019 0.000 1.136 16 T CB -0.121 68.717 68.868 -0.050 0.000 0.874 16 T HN 0.274 nan 8.240 nan 0.000 0.466 17 R N 0.650 121.149 120.500 -0.001 0.000 2.091 17 R HA -0.035 4.390 4.340 0.142 0.000 0.238 17 R C 2.299 178.619 176.300 0.032 0.000 1.136 17 R CA 1.264 57.371 56.100 0.013 0.000 0.959 17 R CB -0.443 29.867 30.300 0.017 0.000 0.856 17 R HN 0.392 nan 8.270 nan 0.000 0.437 18 I N 0.426 121.017 120.570 0.036 0.000 2.127 18 I HA -0.286 3.969 4.170 0.142 0.000 0.241 18 I C 2.574 178.734 176.117 0.072 0.000 1.075 18 I CA 1.430 62.761 61.300 0.051 0.000 1.334 18 I CB -0.545 37.476 38.000 0.035 0.000 1.040 18 I HN 0.294 nan 8.210 nan 0.000 0.405 19 A N 0.808 123.656 122.820 0.047 0.000 1.917 19 A HA -0.240 4.165 4.320 0.142 0.000 0.219 19 A C 2.533 180.176 177.584 0.099 0.000 1.182 19 A CA 2.177 54.252 52.037 0.064 0.000 0.633 19 A CB -0.912 18.097 19.000 0.015 0.000 0.819 19 A HN 0.484 nan 8.150 nan 0.000 0.448 20 A N -0.764 122.087 122.820 0.053 0.000 1.877 20 A HA -0.077 4.328 4.320 0.142 0.000 0.216 20 A C 2.469 180.085 177.584 0.053 0.000 1.186 20 A CA 2.113 54.171 52.037 0.035 0.000 0.620 20 A CB -0.961 18.046 19.000 0.011 0.000 0.822 20 A HN 0.461 nan 8.150 nan 0.000 0.443 21 S N -1.665 114.077 115.700 0.070 0.000 2.368 21 S HA -0.163 4.392 4.470 0.142 0.000 0.225 21 S C 1.801 176.455 174.600 0.091 0.000 1.030 21 S CA 1.508 59.751 58.200 0.071 0.000 0.999 21 S CB -0.582 62.665 63.200 0.077 0.000 0.844 21 S HN 0.676 nan 8.310 nan 0.000 0.459 22 Y N 2.366 122.674 120.300 0.014 0.000 2.030 22 Y HA -0.215 4.419 4.550 0.140 0.000 0.274 22 Y C 1.961 177.883 175.900 0.035 0.000 1.153 22 Y CA 1.462 59.575 58.100 0.022 0.000 1.115 22 Y CB -0.738 37.735 38.460 0.021 0.000 0.969 22 Y HN 0.158 nan 8.280 nan 0.000 0.488 23 I N 0.393 120.965 120.570 0.003 0.000 2.069 23 I HA -0.425 3.830 4.170 0.142 0.000 0.237 23 I C 2.725 178.793 176.117 -0.082 0.000 1.053 23 I CA 1.671 62.913 61.300 -0.096 0.000 1.311 23 I CB -1.070 36.904 38.000 -0.044 0.000 1.030 23 I HN 0.414 nan 8.210 nan 0.000 0.398 24 A N 0.506 123.300 122.820 -0.043 0.000 1.948 24 A HA -0.243 4.163 4.320 0.142 0.000 0.220 24 A C 2.428 179.985 177.584 -0.045 0.000 1.177 24 A CA 2.343 54.365 52.037 -0.025 0.000 0.636 24 A CB -0.842 18.154 19.000 -0.006 0.000 0.815 24 A HN 0.531 nan 8.150 nan 0.000 0.449 25 A N -0.633 122.136 122.820 -0.084 0.000 1.831 25 A HA 0.134 4.539 4.320 0.142 0.000 0.213 25 A C 2.030 179.437 177.584 -0.295 0.000 1.223 25 A CA 1.374 53.341 52.037 -0.116 0.000 0.604 25 A CB -0.894 18.063 19.000 -0.073 0.000 0.878 25 A HN 0.903 nan 8.150 nan 0.000 0.450 26 L N -1.737 119.264 121.223 -0.370 0.000 2.263 26 L HA -0.157 4.268 4.340 0.142 0.000 0.216 26 L C 1.453 177.923 176.870 -0.666 0.000 1.111 26 L CA 1.862 56.402 54.840 -0.499 0.000 0.773 26 L CB -0.631 41.062 42.059 -0.610 0.000 0.906 26 L HN 0.470 nan 8.230 nan 0.000 0.439 27 Y N -0.977 119.002 120.300 -0.534 0.000 2.481 27 Y HA 0.254 4.890 4.550 0.143 0.000 0.247 27 Y C 0.144 175.863 175.900 -0.301 0.000 1.151 27 Y CA -0.803 57.063 58.100 -0.390 0.000 1.238 27 Y CB -0.114 38.230 38.460 -0.193 0.000 1.179 27 Y HN 0.246 nan 8.280 nan 0.000 0.524 28 H N 0.397 119.489 119.070 0.036 0.000 2.740 28 H HA -0.134 4.508 4.556 0.143 0.000 0.327 28 H C 0.194 175.545 175.328 0.037 0.000 1.077 28 H CA 1.023 57.081 56.048 0.017 0.000 1.088 28 H CB -1.773 27.984 29.762 -0.007 0.000 1.619 28 H HN 0.364 nan 8.280 nan 0.000 0.386 29 T N -2.347 112.261 114.554 0.090 0.000 2.916 29 T HA 0.372 4.807 4.350 0.142 0.000 0.292 29 T C -0.112 174.611 174.700 0.039 0.000 1.064 29 T CA -1.045 61.092 62.100 0.063 0.000 1.011 29 T CB 3.187 72.078 68.868 0.038 0.000 1.152 29 T HN 0.178 nan 8.240 nan 0.000 0.510 30 D N 0.963 121.377 120.400 0.024 0.000 2.358 30 D HA 0.316 5.041 4.640 0.142 0.000 0.258 30 D C -0.663 175.634 176.300 -0.005 0.000 1.223 30 D CA -0.400 53.607 54.000 0.011 0.000 0.886 30 D CB 0.298 41.098 40.800 0.002 0.000 1.120 30 D HN 0.531 nan 8.370 nan 0.000 0.482 31 L N 4.667 125.890 121.223 -0.000 0.000 2.325 31 L HA 0.569 4.994 4.340 0.142 0.000 0.278 31 L C -0.914 175.938 176.870 -0.030 0.000 1.023 31 L CA -0.513 54.319 54.840 -0.013 0.000 0.811 31 L CB 1.351 43.414 42.059 0.006 0.000 1.249 31 L HN 0.447 nan 8.230 nan 0.000 0.431 32 I N 4.505 125.032 120.570 -0.071 0.000 2.563 32 I HA 0.226 4.481 4.170 0.142 0.000 0.276 32 I C -0.911 175.151 176.117 -0.092 0.000 1.074 32 I CA -0.511 60.700 61.300 -0.148 0.000 1.124 32 I CB 1.282 39.085 38.000 -0.328 0.000 1.225 32 I HN 0.546 nan 8.210 nan 0.000 0.482 33 D N 5.689 126.092 120.400 0.006 0.000 2.336 33 D HA 0.092 4.817 4.640 0.142 0.000 0.249 33 D C 0.718 177.071 176.300 0.088 0.000 1.213 33 D CA -0.176 53.849 54.000 0.041 0.000 0.870 33 D CB 1.550 42.390 40.800 0.066 0.000 1.076 33 D HN 0.334 nan 8.370 nan 0.000 0.483 34 L N 3.293 124.547 121.223 0.053 0.000 2.622 34 L HA -0.059 4.367 4.340 0.142 0.000 0.233 34 L C 2.196 179.135 176.870 0.115 0.000 1.156 34 L CA 0.828 55.729 54.840 0.102 0.000 0.866 34 L CB -0.196 41.892 42.059 0.049 0.000 0.980 34 L HN 0.304 nan 8.230 nan 0.000 0.448 35 S N -0.588 115.165 115.700 0.087 0.000 2.414 35 S HA -0.117 4.439 4.470 0.142 0.000 0.227 35 S C 1.663 176.318 174.600 0.091 0.000 1.022 35 S CA 1.303 59.547 58.200 0.073 0.000 0.958 35 S CB 0.045 63.275 63.200 0.050 0.000 0.797 35 S HN 0.721 nan 8.310 nan 0.000 0.493 36 E N -0.022 120.248 120.200 0.116 0.000 2.306 36 E HA 0.161 4.596 4.350 0.142 0.000 0.201 36 E C 0.520 177.202 176.600 0.136 0.000 0.874 36 E CA -0.260 56.204 56.400 0.107 0.000 0.972 36 E CB -0.379 29.379 29.700 0.096 0.000 0.957 36 E HN 0.381 nan 8.360 nan 0.000 0.492 37 F N 3.500 123.470 119.950 0.034 0.000 2.662 37 F HA 0.204 4.808 4.527 0.129 0.000 0.343 37 F C -0.798 175.032 175.800 0.049 0.000 1.302 37 F CA -0.531 57.491 58.000 0.036 0.000 1.142 37 F CB 0.319 39.339 39.000 0.034 0.000 1.524 37 F HN -0.223 nan 8.300 nan 0.000 0.668 38 V N 6.264 126.237 119.914 0.099 0.000 2.547 38 V HA 0.453 4.658 4.120 0.142 0.000 0.299 38 V C -0.129 176.011 176.094 0.076 0.000 1.040 38 V CA -0.756 61.624 62.300 0.134 0.000 0.913 38 V CB 1.601 33.479 31.823 0.091 0.000 0.992 38 V HN 0.436 nan 8.190 nan 0.000 0.449 39 L N 5.028 126.363 121.223 0.186 0.000 2.256 39 L HA 0.736 5.161 4.340 0.142 0.000 0.261 39 L C -2.252 174.762 176.870 0.240 0.000 1.022 39 L CA -1.727 53.232 54.840 0.199 0.000 0.828 39 L CB 1.024 43.302 42.059 0.364 0.000 1.374 39 L HN 0.457 nan 8.230 nan 0.000 0.436 40 P HA 0.189 nan 4.420 nan 0.000 0.276 40 P C -0.803 176.704 177.300 0.344 0.000 1.244 40 P CA -0.403 62.842 63.100 0.241 0.000 0.801 40 P CB 1.080 32.890 31.700 0.183 0.000 1.006 41 V N 3.634 123.669 119.914 0.203 0.000 2.409 41 V HA -0.090 4.115 4.120 0.142 0.000 0.270 41 V C 0.986 177.185 176.094 0.174 0.000 1.019 41 V CA -0.027 62.360 62.300 0.145 0.000 1.066 41 V CB -1.730 30.142 31.823 0.082 0.000 1.021 41 V HN 0.487 nan 8.190 nan 0.000 0.476 42 F N 6.361 126.253 119.950 -0.096 0.000 2.547 42 F HA -0.111 4.496 4.527 0.133 0.000 0.386 42 F C 1.052 176.869 175.800 0.028 0.000 1.031 42 F CA 1.014 58.956 58.000 -0.096 0.000 1.255 42 F CB 0.288 38.950 39.000 -0.562 0.000 0.947 42 F HN 0.782 nan 8.300 nan 0.000 0.574 43 N N 2.514 120.828 118.700 -0.642 0.000 2.081 43 N HA 0.218 5.043 4.740 0.142 0.000 0.230 43 N C 0.167 175.243 175.510 -0.724 0.000 1.351 43 N CA 0.068 52.775 53.050 -0.571 0.000 0.840 43 N CB 0.451 38.815 38.487 -0.205 0.000 1.189 43 N HN 0.969 nan 8.380 nan 0.000 0.503 44 G N 0.170 108.258 108.800 -1.186 0.000 2.438 44 G HA2 -0.207 3.838 3.960 0.142 0.000 0.272 44 G HA3 -0.207 3.838 3.960 0.142 0.000 0.272 44 G C -0.966 173.852 174.900 -0.137 0.000 0.991 44 G CA 0.231 45.025 45.100 -0.510 0.000 1.348 44 G HN 0.525 nan 8.290 nan 0.000 0.483 45 E N -0.219 119.971 120.200 -0.016 0.000 2.311 45 E HA 0.577 5.012 4.350 0.142 0.000 0.281 45 E C 1.145 177.774 176.600 0.048 0.000 0.905 45 E CA -0.377 56.028 56.400 0.009 0.000 0.778 45 E CB 1.381 31.071 29.700 -0.016 0.000 1.240 45 E HN 0.769 nan 8.360 nan 0.000 0.410 46 A N 3.711 126.555 122.820 0.041 0.000 1.882 46 A HA -0.336 4.069 4.320 0.142 0.000 0.220 46 A C 1.872 179.471 177.584 0.025 0.000 1.253 46 A CA 2.447 54.507 52.037 0.038 0.000 0.664 46 A CB -0.699 18.316 19.000 0.025 0.000 0.838 46 A HN 0.846 nan 8.150 nan 0.000 0.460 47 E N 0.036 120.244 120.200 0.013 0.000 2.136 47 E HA -0.371 4.064 4.350 0.142 0.000 0.202 47 E C 2.045 178.641 176.600 -0.006 0.000 1.019 47 E CA 1.963 58.363 56.400 0.001 0.000 0.819 47 E CB -0.900 28.799 29.700 -0.001 0.000 0.739 47 E HN 0.851 nan 8.360 nan 0.000 0.458 48 Q N 1.183 120.988 119.800 0.008 0.000 2.084 48 Q HA -0.125 4.300 4.340 0.142 0.000 0.202 48 Q C 1.966 177.934 176.000 -0.055 0.000 0.978 48 Q CA 2.045 57.846 55.803 -0.004 0.000 0.844 48 Q CB -0.088 28.693 28.738 0.071 0.000 0.898 48 Q HN 0.415 nan 8.270 nan 0.000 0.426 49 S N -0.671 115.033 115.700 0.007 0.000 2.803 49 S HA -0.037 4.518 4.470 0.142 0.000 0.226 49 S C 0.562 175.140 174.600 -0.038 0.000 0.962 49 S CA 0.715 58.912 58.200 -0.006 0.000 0.968 49 S CB 0.359 63.605 63.200 0.078 0.000 0.786 49 S HN 0.342 nan 8.310 nan 0.000 0.527 50 E N -0.670 119.499 120.200 -0.052 0.000 3.085 50 E HA 0.412 4.848 4.350 0.142 0.000 0.179 50 E C 0.040 176.606 176.600 -0.056 0.000 0.951 50 E CA -0.226 56.148 56.400 -0.045 0.000 1.326 50 E CB -0.277 29.411 29.700 -0.021 0.000 1.043 50 E HN 0.308 nan 8.360 nan 0.000 0.457 51 L N -0.026 121.144 121.223 -0.087 0.000 2.483 51 L HA 0.158 4.583 4.340 0.142 0.000 0.159 51 L C 1.588 178.409 176.870 -0.081 0.000 1.273 51 L CA 1.027 55.816 54.840 -0.085 0.000 2.526 51 L CB -0.337 41.654 42.059 -0.114 0.000 2.598 51 L HN 0.258 nan 8.230 nan 0.000 0.766 52 L N -1.804 119.361 121.223 -0.097 0.000 2.546 52 L HA 0.101 4.526 4.340 0.142 0.000 0.185 52 L C 2.150 178.954 176.870 -0.110 0.000 1.247 52 L CA 0.014 54.796 54.840 -0.096 0.000 0.848 52 L CB -0.613 41.383 42.059 -0.106 0.000 1.133 52 L HN 0.245 nan 8.230 nan 0.000 0.504 53 K N 0.562 120.854 120.400 -0.181 0.000 2.209 53 K HA -0.089 4.316 4.320 0.142 0.000 0.204 53 K C 1.874 178.483 176.600 0.016 0.000 1.048 53 K CA 0.831 56.982 56.287 -0.225 0.000 0.940 53 K CB -0.697 31.443 32.500 -0.600 0.000 0.729 53 K HN 0.050 nan 8.250 nan 0.000 0.451 54 V N 2.289 122.150 119.914 -0.089 0.000 2.252 54 V HA -0.315 3.890 4.120 0.142 0.000 0.249 54 V C 2.441 178.513 176.094 -0.037 0.000 1.056 54 V CA 2.215 64.435 62.300 -0.133 0.000 1.022 54 V CB -0.670 30.947 31.823 -0.345 0.000 0.641 54 V HN 0.507 nan 8.190 nan 0.000 0.445 55 Q N 0.544 120.324 119.800 -0.034 0.000 2.297 55 Q HA -0.229 4.196 4.340 0.142 0.000 0.204 55 Q C 1.985 178.000 176.000 0.025 0.000 0.962 55 Q CA 1.901 57.698 55.803 -0.010 0.000 0.879 55 Q CB -0.418 28.310 28.738 -0.018 0.000 0.947 55 Q HN 0.836 nan 8.270 nan 0.000 0.462 56 E N 0.853 121.094 120.200 0.068 0.000 2.072 56 E HA -0.166 4.269 4.350 0.142 0.000 0.190 56 E C 2.069 178.748 176.600 0.131 0.000 0.982 56 E CA 0.625 57.097 56.400 0.119 0.000 0.803 56 E CB -0.029 29.786 29.700 0.191 0.000 0.755 56 E HN 0.281 nan 8.360 nan 0.000 0.453 57 L N 1.668 123.007 121.223 0.194 0.000 1.989 57 L HA -0.184 4.241 4.340 0.142 0.000 0.211 57 L C 2.100 178.960 176.870 -0.017 0.000 1.071 57 L CA 1.995 56.873 54.840 0.064 0.000 0.749 57 L CB -0.353 41.782 42.059 0.126 0.000 0.890 57 L HN 0.011 nan 8.230 nan 0.000 0.431 58 K N -0.962 119.436 120.400 -0.002 0.000 2.103 58 K HA -0.227 4.178 4.320 0.142 0.000 0.207 58 K C 2.092 178.653 176.600 -0.065 0.000 1.048 58 K CA 1.834 58.093 56.287 -0.046 0.000 0.930 58 K CB -0.242 32.244 32.500 -0.023 0.000 0.716 58 K HN 0.538 nan 8.250 nan 0.000 0.444 59 Q N 0.566 120.347 119.800 -0.032 0.000 1.965 59 Q HA -0.089 4.336 4.340 0.142 0.000 0.200 59 Q C 2.168 178.138 176.000 -0.050 0.000 0.981 59 Q CA 1.351 57.134 55.803 -0.032 0.000 0.834 59 Q CB -0.060 28.674 28.738 -0.006 0.000 0.900 59 Q HN 0.227 nan 8.270 nan 0.000 0.426 60 R N -0.123 120.352 120.500 -0.042 0.000 2.139 60 R HA -0.149 4.276 4.340 0.142 0.000 0.243 60 R C 2.219 178.463 176.300 -0.093 0.000 1.145 60 R CA 1.319 57.386 56.100 -0.055 0.000 0.976 60 R CB -0.381 29.887 30.300 -0.053 0.000 0.866 60 R HN 0.128 nan 8.270 nan 0.000 0.449 61 V N -0.408 119.420 119.914 -0.143 0.000 2.302 61 V HA -0.176 4.030 4.120 0.142 0.000 0.243 61 V C 2.193 178.144 176.094 -0.238 0.000 1.036 61 V CA 2.071 64.231 62.300 -0.233 0.000 1.020 61 V CB -0.359 31.228 31.823 -0.393 0.000 0.657 61 V HN 0.336 nan 8.190 nan 0.000 0.453 62 T N -0.916 113.515 114.554 -0.205 0.000 3.163 62 T HA -0.119 4.316 4.350 0.142 0.000 0.260 62 T C 1.768 176.417 174.700 -0.085 0.000 1.156 62 T CA 1.009 63.018 62.100 -0.152 0.000 1.072 62 T CB -0.242 68.556 68.868 -0.117 0.000 0.937 62 T HN 0.300 nan 8.240 nan 0.000 0.528 63 K N 0.407 120.763 120.400 -0.074 0.000 2.313 63 K HA 0.357 4.762 4.320 0.142 0.000 0.197 63 K C 0.840 177.422 176.600 -0.029 0.000 1.061 63 K CA 0.144 56.407 56.287 -0.041 0.000 0.980 63 K CB 0.039 32.521 32.500 -0.031 0.000 0.888 63 K HN 0.318 nan 8.250 nan 0.000 0.502 64 A N 2.083 124.880 122.820 -0.038 0.000 2.425 64 A HA 0.081 4.486 4.320 0.142 0.000 0.249 64 A C 0.538 178.121 177.584 -0.002 0.000 1.084 64 A CA -0.113 51.914 52.037 -0.018 0.000 0.781 64 A CB 0.255 19.241 19.000 -0.022 0.000 1.019 64 A HN 0.269 nan 8.150 nan 0.000 0.490 65 D N 0.687 121.097 120.400 0.016 0.000 2.123 65 D HA 0.154 4.879 4.640 0.142 0.000 0.200 65 D C 0.773 177.101 176.300 0.046 0.000 0.976 65 D CA 1.962 55.981 54.000 0.032 0.000 0.831 65 D CB 0.193 41.015 40.800 0.036 0.000 0.974 65 D HN 0.689 nan 8.370 nan 0.000 0.469 66 A N 0.094 122.938 122.820 0.039 0.000 2.475 66 A HA 0.668 5.074 4.320 0.142 0.000 0.301 66 A C -0.948 176.652 177.584 0.027 0.000 1.059 66 A CA -0.558 51.505 52.037 0.043 0.000 0.710 66 A CB 1.611 20.636 19.000 0.042 0.000 1.288 66 A HN 0.016 nan 8.150 nan 0.000 0.408 67 I N 0.864 121.454 120.570 0.034 0.000 2.569 67 I HA 0.490 4.746 4.170 0.142 0.000 0.296 67 I C -0.860 175.254 176.117 -0.006 0.000 1.028 67 I CA -1.080 60.237 61.300 0.028 0.000 1.082 67 I CB 2.324 40.380 38.000 0.094 0.000 1.264 67 I HN 0.270 nan 8.210 nan 0.000 0.429 68 V N 6.149 126.046 119.914 -0.027 0.000 2.293 68 V HA 0.275 4.480 4.120 0.142 0.000 0.275 68 V C -0.394 175.671 176.094 -0.049 0.000 1.021 68 V CA -0.526 61.740 62.300 -0.056 0.000 0.815 68 V CB 1.309 33.083 31.823 -0.082 0.000 1.025 68 V HN 0.360 nan 8.190 nan 0.000 0.448 69 L N 6.878 128.068 121.223 -0.054 0.000 2.260 69 L HA 0.570 4.995 4.340 0.142 0.000 0.289 69 L C -0.582 176.243 176.870 -0.075 0.000 1.057 69 L CA 0.190 54.995 54.840 -0.059 0.000 0.811 69 L CB 0.919 42.935 42.059 -0.072 0.000 1.184 69 L HN 0.450 nan 8.230 nan 0.000 0.429 70 L N 4.171 125.351 121.223 -0.072 0.000 2.346 70 L HA 0.768 5.194 4.340 0.142 0.000 0.276 70 L C -0.130 176.682 176.870 -0.096 0.000 1.006 70 L CA -0.008 54.785 54.840 -0.078 0.000 0.817 70 L CB 1.980 44.002 42.059 -0.061 0.000 1.272 70 L HN 0.616 nan 8.230 nan 0.000 0.421 71 S N 3.135 118.765 115.700 -0.117 0.000 2.537 71 S HA 0.764 5.319 4.470 0.142 0.000 0.270 71 S C -3.016 171.468 174.600 -0.192 0.000 1.142 71 S CA -1.044 57.056 58.200 -0.166 0.000 0.870 71 S CB 2.234 65.330 63.200 -0.174 0.000 1.112 71 S HN 0.322 nan 8.310 nan 0.000 0.466 72 P HA 0.298 nan 4.420 nan 0.000 0.279 72 P C -1.179 175.925 177.300 -0.327 0.000 1.252 72 P CA -0.375 62.554 63.100 -0.285 0.000 0.811 72 P CB 0.650 32.134 31.700 -0.360 0.000 1.035 73 E N 1.638 121.761 120.200 -0.128 0.000 2.152 73 E HA 0.165 4.600 4.350 0.142 0.000 0.285 73 E C -1.162 175.513 176.600 0.125 0.000 1.043 73 E CA -0.356 56.016 56.400 -0.048 0.000 0.839 73 E CB 0.047 29.747 29.700 0.001 0.000 1.069 73 E HN 0.414 nan 8.360 nan 0.000 0.399 74 Y N 4.325 124.570 120.300 -0.092 0.000 2.388 74 Y HA 0.176 4.728 4.550 0.005 0.000 0.328 74 Y C -0.302 175.529 175.900 -0.115 0.000 0.963 74 Y CA -1.432 56.547 58.100 -0.202 0.000 1.240 74 Y CB 0.868 39.206 38.460 -0.202 0.000 1.118 74 Y HN 0.684 nan 8.280 nan 0.000 0.484 75 H N 0.923 120.074 119.070 0.135 0.000 2.819 75 H HA -0.172 4.472 4.556 0.146 0.000 0.323 75 H C 0.592 175.950 175.328 0.050 0.000 1.243 75 H CA 0.373 56.461 56.048 0.066 0.000 1.163 75 H CB -1.811 27.983 29.762 0.053 0.000 1.493 75 H HN 0.818 nan 8.280 nan 0.000 0.434 76 S N -2.080 113.703 115.700 0.138 0.000 3.581 76 S HA -0.121 4.434 4.470 0.142 0.000 0.354 76 S C 1.103 175.736 174.600 0.054 0.000 1.059 76 S CA 1.302 59.547 58.200 0.074 0.000 1.060 76 S CB -0.914 62.321 63.200 0.059 0.000 0.908 76 S HN 1.284 nan 8.310 nan 0.000 0.475 80 G N 1.728 110.569 108.800 0.069 0.000 2.499 80 G HA2 0.052 4.097 3.960 0.142 0.000 0.221 80 G HA3 0.052 4.097 3.960 0.142 0.000 0.221 80 G C 1.354 176.272 174.900 0.031 0.000 1.109 80 G CA 1.144 46.280 45.100 0.061 0.000 0.749 80 G HN 1.435 nan 8.290 nan 0.000 0.568 81 A N 0.421 123.262 122.820 0.035 0.000 1.872 81 A HA 0.130 4.535 4.320 0.142 0.000 0.214 81 A C 2.308 179.892 177.584 0.001 0.000 1.187 81 A CA 1.514 53.570 52.037 0.032 0.000 0.614 81 A CB -0.455 18.574 19.000 0.048 0.000 0.826 81 A HN 0.423 nan 8.150 nan 0.000 0.442 82 L N -0.217 120.984 121.223 -0.037 0.000 2.042 82 L HA -0.129 4.297 4.340 0.142 0.000 0.210 82 L C 2.232 179.067 176.870 -0.058 0.000 1.076 82 L CA 2.640 57.450 54.840 -0.051 0.000 0.749 82 L CB -0.484 41.521 42.059 -0.090 0.000 0.893 82 L HN 0.335 nan 8.230 nan 0.000 0.432 83 K N -0.085 120.274 120.400 -0.067 0.000 2.097 83 K HA -0.182 4.223 4.320 0.142 0.000 0.205 83 K C 2.039 178.569 176.600 -0.116 0.000 1.050 83 K CA 1.575 57.811 56.287 -0.085 0.000 0.938 83 K CB -0.589 31.872 32.500 -0.065 0.000 0.718 83 K HN 0.519 nan 8.250 nan 0.000 0.442 84 N N -0.122 118.518 118.700 -0.100 0.000 2.142 84 N HA -0.145 4.680 4.740 0.142 0.000 0.186 84 N C 1.501 176.835 175.510 -0.293 0.000 1.023 84 N CA 1.378 54.324 53.050 -0.174 0.000 0.852 84 N CB -0.045 38.396 38.487 -0.078 0.000 0.998 84 N HN 0.272 nan 8.380 nan 0.000 0.424 85 A N 1.245 124.008 122.820 -0.094 0.000 1.969 85 A HA 0.010 4.415 4.320 0.142 0.000 0.218 85 A C 2.330 179.926 177.584 0.019 0.000 1.169 85 A CA 0.571 52.640 52.037 0.053 0.000 0.635 85 A CB -0.482 18.589 19.000 0.119 0.000 0.810 85 A HN 0.321 nan 8.150 nan 0.000 0.445 86 L N -0.488 120.702 121.223 -0.055 0.000 2.291 86 L HA -0.108 4.318 4.340 0.142 0.000 0.214 86 L C 1.382 178.171 176.870 -0.135 0.000 1.120 86 L CA 0.802 55.621 54.840 -0.035 0.000 0.799 86 L CB -0.360 41.649 42.059 -0.083 0.000 0.925 86 L HN 0.299 nan 8.230 nan 0.000 0.446 87 D N -0.362 119.839 120.400 -0.331 0.000 2.348 87 D HA -0.104 4.621 4.640 0.142 0.000 0.216 87 D C 2.003 177.833 176.300 -0.784 0.000 0.970 87 D CA 1.088 54.730 54.000 -0.596 0.000 0.889 87 D CB 0.119 40.481 40.800 -0.730 0.000 0.912 87 D HN 0.351 nan 8.370 nan 0.000 0.524 88 F N 0.390 120.128 119.950 -0.354 0.000 2.270 88 F HA 0.066 4.679 4.527 0.144 0.000 0.295 88 F C 1.536 177.271 175.800 -0.109 0.000 1.087 88 F CA -0.033 57.838 58.000 -0.215 0.000 1.365 88 F CB 0.286 39.273 39.000 -0.023 0.000 1.056 88 F HN -0.199 nan 8.300 nan 0.000 0.506 89 L N -0.686 120.621 121.223 0.140 0.000 2.567 89 L HA 0.409 4.835 4.340 0.142 0.000 0.238 89 L C 0.417 177.349 176.870 0.104 0.000 1.168 89 L CA -0.413 54.504 54.840 0.128 0.000 0.817 89 L CB 0.797 42.983 42.059 0.210 0.000 1.409 89 L HN 0.019 nan 8.230 nan 0.000 0.502 90 S N -2.507 113.284 115.700 0.151 0.000 2.694 90 S HA 0.108 4.663 4.470 0.142 0.000 0.273 90 S C 0.437 175.156 174.600 0.197 0.000 1.180 90 S CA -0.071 58.211 58.200 0.136 0.000 0.864 90 S CB 0.709 63.946 63.200 0.062 0.000 1.198 90 S HN 0.630 nan 8.310 nan 0.000 0.499 91 S N 0.089 115.865 115.700 0.127 0.000 2.419 91 S HA -0.189 4.366 4.470 0.142 0.000 0.235 91 S C 1.399 176.055 174.600 0.092 0.000 1.019 91 S CA 1.657 59.931 58.200 0.123 0.000 0.982 91 S CB -0.926 62.294 63.200 0.033 0.000 0.789 91 S HN 0.786 nan 8.310 nan 0.000 0.490 92 E N 0.746 120.976 120.200 0.051 0.000 2.333 92 E HA -0.174 4.262 4.350 0.142 0.000 0.198 92 E C 1.400 177.993 176.600 -0.012 0.000 1.007 92 E CA 1.074 57.485 56.400 0.018 0.000 0.845 92 E CB -0.003 29.703 29.700 0.009 0.000 0.766 92 E HN 0.694 nan 8.360 nan 0.000 0.507 93 Q N -2.104 117.666 119.800 -0.050 0.000 2.214 93 Q HA 0.193 4.618 4.340 0.142 0.000 0.229 93 Q C 0.459 176.258 176.000 -0.335 0.000 0.835 93 Q CA 0.049 55.719 55.803 -0.222 0.000 0.953 93 Q CB 0.535 29.051 28.738 -0.370 0.000 1.131 93 Q HN 0.221 nan 8.270 nan 0.000 0.501 94 F N 0.289 120.252 119.950 0.021 0.000 2.711 94 F HA 0.252 4.862 4.527 0.138 0.000 0.296 94 F C 0.578 176.409 175.800 0.051 0.000 1.096 94 F CA -0.676 57.337 58.000 0.023 0.000 1.280 94 F CB 0.688 39.689 39.000 0.001 0.000 1.060 94 F HN -0.227 nan 8.300 nan 0.000 0.608 95 K N 1.186 121.727 120.400 0.235 0.000 2.427 95 K HA -0.264 4.141 4.320 0.142 0.000 0.262 95 K C -0.282 176.487 176.600 0.282 0.000 1.094 95 K CA 0.645 57.047 56.287 0.192 0.000 1.184 95 K CB -0.357 32.236 32.500 0.155 0.000 0.796 95 K HN 0.343 nan 8.250 nan 0.000 0.491 96 Y N -0.368 120.068 120.300 0.226 0.000 4.879 96 Y HA -0.370 4.266 4.550 0.143 0.000 0.235 96 Y C 0.441 176.411 175.900 0.118 0.000 0.988 96 Y CA 1.714 59.907 58.100 0.155 0.000 1.960 96 Y CB -1.415 37.132 38.460 0.145 0.000 1.534 96 Y HN 0.628 nan 8.280 nan 0.000 0.550 97 K N 2.380 122.925 120.400 0.242 0.000 2.349 97 K HA 0.237 4.642 4.320 0.142 0.000 0.288 97 K C -2.565 174.123 176.600 0.147 0.000 1.058 97 K CA -1.606 54.792 56.287 0.186 0.000 0.953 97 K CB 0.670 33.276 32.500 0.177 0.000 0.997 97 K HN -0.172 nan 8.250 nan 0.000 0.477 98 P HA -0.060 nan 4.420 nan 0.000 0.263 98 P C -1.266 176.050 177.300 0.028 0.000 1.195 98 P CA -0.074 63.065 63.100 0.065 0.000 0.762 98 P CB 0.751 32.511 31.700 0.100 0.000 0.799 99 V N 2.639 122.529 119.914 -0.039 0.000 2.876 99 V HA 0.794 4.999 4.120 0.142 0.000 0.312 99 V C -0.306 175.721 176.094 -0.112 0.000 1.085 99 V CA -0.981 61.289 62.300 -0.051 0.000 0.945 99 V CB 2.283 34.071 31.823 -0.057 0.000 1.017 99 V HN 0.519 nan 8.190 nan 0.000 0.428 100 A N 4.051 126.812 122.820 -0.099 0.000 2.332 100 A HA 0.824 5.229 4.320 0.142 0.000 0.300 100 A C -0.878 176.642 177.584 -0.107 0.000 1.153 100 A CA -0.474 51.491 52.037 -0.119 0.000 0.764 100 A CB 0.658 19.593 19.000 -0.109 0.000 1.174 100 A HN 0.789 nan 8.150 nan 0.000 0.467 101 L N 2.303 123.457 121.223 -0.115 0.000 2.371 101 L HA 0.609 5.034 4.340 0.142 0.000 0.272 101 L C -0.251 176.560 176.870 -0.097 0.000 1.124 101 L CA -0.357 54.419 54.840 -0.107 0.000 0.816 101 L CB 1.102 43.095 42.059 -0.111 0.000 1.129 101 L HN 0.715 nan 8.230 nan 0.000 0.448 102 L N 2.860 124.028 121.223 -0.092 0.000 2.580 102 L HA 0.685 5.110 4.340 0.142 0.000 0.266 102 L C -0.925 175.895 176.870 -0.084 0.000 0.955 102 L CA -0.131 54.658 54.840 -0.086 0.000 0.886 102 L CB 1.496 43.505 42.059 -0.082 0.000 1.263 102 L HN 0.740 nan 8.230 nan 0.000 0.406 103 A N 4.305 127.077 122.820 -0.079 0.000 2.340 103 A HA 0.859 5.264 4.320 0.142 0.000 0.331 103 A C -1.169 176.378 177.584 -0.062 0.000 1.140 103 A CA -0.542 51.448 52.037 -0.078 0.000 0.801 103 A CB 1.907 20.863 19.000 -0.074 0.000 1.234 103 A HN 0.425 nan 8.150 nan 0.000 0.469 104 V N 1.493 121.371 119.914 -0.060 0.000 2.378 104 V HA 0.664 4.869 4.120 0.142 0.000 0.288 104 V C 0.465 176.549 176.094 -0.016 0.000 1.016 104 V CA -0.053 62.228 62.300 -0.032 0.000 0.840 104 V CB 0.690 32.494 31.823 -0.031 0.000 0.994 104 V HN 1.237 nan 8.190 nan 0.000 0.431 105 A N 3.319 126.143 122.820 0.007 0.000 2.344 105 A HA 0.828 5.234 4.320 0.142 0.000 0.307 105 A C 0.976 178.579 177.584 0.032 0.000 1.151 105 A CA -0.149 51.901 52.037 0.021 0.000 0.842 105 A CB 1.375 20.385 19.000 0.017 0.000 1.350 105 A HN 0.996 nan 8.150 nan 0.000 0.459 106 G N -0.318 108.501 108.800 0.032 0.000 3.474 106 G HA2 0.542 4.587 3.960 0.142 0.000 0.269 106 G HA3 0.542 4.587 3.960 0.142 0.000 0.269 106 G C 0.881 175.793 174.900 0.020 0.000 1.339 106 G CA 0.921 46.037 45.100 0.027 0.000 1.258 106 G HN 2.127 nan 8.290 nan 0.000 0.560 107 G N -0.848 107.968 108.800 0.025 0.000 2.693 107 G HA2 0.340 4.385 3.960 0.142 0.000 0.226 107 G HA3 0.340 4.385 3.960 0.142 0.000 0.226 107 G C 0.933 175.844 174.900 0.019 0.000 1.354 107 G CA 0.258 45.370 45.100 0.021 0.000 0.873 107 G HN 2.200 nan 8.290 nan 0.000 0.562 108 G N -1.239 107.569 108.800 0.013 0.000 2.547 108 G HA2 -0.068 3.978 3.960 0.142 0.000 0.271 108 G HA3 -0.068 3.978 3.960 0.142 0.000 0.271 108 G C 0.818 175.727 174.900 0.015 0.000 1.209 108 G CA 1.135 46.242 45.100 0.012 0.000 0.959 108 G HN 1.528 nan 8.290 nan 0.000 0.563 109 K N 1.697 122.104 120.400 0.013 0.000 2.374 109 K HA 0.238 4.643 4.320 0.142 0.000 0.196 109 K C 1.596 178.203 176.600 0.011 0.000 1.023 109 K CA 0.795 57.088 56.287 0.011 0.000 1.103 109 K CB 0.085 32.590 32.500 0.008 0.000 0.848 109 K HN 0.852 nan 8.250 nan 0.000 0.528 110 G N -0.153 108.656 108.800 0.015 0.000 2.614 110 G HA2 0.308 4.353 3.960 0.142 0.000 0.239 110 G HA3 0.308 4.353 3.960 0.142 0.000 0.239 110 G C 0.890 175.795 174.900 0.008 0.000 1.240 110 G CA 0.551 45.660 45.100 0.015 0.000 0.842 110 G HN 0.280 nan 8.290 nan 0.000 0.584 111 G N 0.073 108.873 108.800 -0.000 0.000 2.561 111 G HA2 -0.257 3.788 3.960 0.142 0.000 0.203 111 G HA3 -0.257 3.788 3.960 0.142 0.000 0.203 111 G C 1.331 176.217 174.900 -0.024 0.000 1.101 111 G CA 0.418 45.509 45.100 -0.014 0.000 0.711 111 G HN 0.529 nan 8.290 nan 0.000 0.511 112 I N 2.347 122.906 120.570 -0.018 0.000 2.208 112 I HA -0.113 4.142 4.170 0.142 0.000 0.245 112 I C 2.432 178.533 176.117 -0.026 0.000 1.097 112 I CA 1.925 63.211 61.300 -0.024 0.000 1.363 112 I CB -1.189 36.800 38.000 -0.018 0.000 1.051 112 I HN 0.285 nan 8.210 nan 0.000 0.413 113 N N 1.095 119.785 118.700 -0.017 0.000 2.166 113 N HA -0.094 4.732 4.740 0.142 0.000 0.186 113 N C 1.916 177.410 175.510 -0.026 0.000 1.019 113 N CA 1.503 54.544 53.050 -0.016 0.000 0.856 113 N CB -0.133 38.354 38.487 -0.000 0.000 0.993 113 N HN 0.365 nan 8.380 nan 0.000 0.426 114 A N 1.322 124.124 122.820 -0.030 0.000 1.873 114 A HA -0.028 4.377 4.320 0.142 0.000 0.215 114 A C 2.416 179.962 177.584 -0.065 0.000 1.186 114 A CA 0.788 52.795 52.037 -0.050 0.000 0.616 114 A CB -0.727 18.237 19.000 -0.061 0.000 0.823 114 A HN 0.171 nan 8.150 nan 0.000 0.442 115 L N -0.034 121.152 121.223 -0.062 0.000 1.989 115 L HA -0.250 4.176 4.340 0.142 0.000 0.211 115 L C 2.358 179.184 176.870 -0.074 0.000 1.071 115 L CA 1.504 56.301 54.840 -0.072 0.000 0.749 115 L CB -0.753 41.266 42.059 -0.066 0.000 0.890 115 L HN 0.387 nan 8.230 nan 0.000 0.431 116 N N 0.187 118.851 118.700 -0.061 0.000 2.149 116 N HA -0.179 4.646 4.740 0.142 0.000 0.188 116 N C 0.863 176.333 175.510 -0.067 0.000 1.019 116 N CA 0.659 53.672 53.050 -0.061 0.000 0.857 116 N CB -0.793 37.666 38.487 -0.047 0.000 0.997 116 N HN 0.460 nan 8.380 nan 0.000 0.426 120 T N 1.454 115.945 114.554 -0.105 0.000 2.759 120 T HA 0.023 4.458 4.350 0.142 0.000 0.269 120 T C 1.047 175.681 174.700 -0.109 0.000 1.042 120 T CA 1.437 63.480 62.100 -0.096 0.000 1.140 120 T CB -0.095 68.728 68.868 -0.074 0.000 0.864 120 T HN 0.014 nan 8.240 nan 0.000 0.455 124 G N 0.942 109.677 108.800 -0.108 0.000 2.432 124 G HA2 -0.131 3.915 3.960 0.142 0.000 0.219 124 G HA3 -0.131 3.915 3.960 0.142 0.000 0.219 124 G C 0.930 175.824 174.900 -0.011 0.000 1.135 124 G CA 1.291 46.357 45.100 -0.057 0.000 0.767 124 G HN 0.197 nan 8.290 nan 0.000 0.550 125 V N -4.123 115.763 119.914 -0.047 0.000 3.337 125 V HA 0.408 4.613 4.120 0.142 0.000 0.343 125 V C 1.000 177.165 176.094 0.118 0.000 1.302 125 V CA -0.877 61.438 62.300 0.024 0.000 1.268 125 V CB -1.476 30.328 31.823 -0.031 0.000 1.185 125 V HN 0.343 nan 8.190 nan 0.000 0.447 126 Y N -0.215 120.012 120.300 -0.122 0.000 4.538 126 Y HA -0.334 4.300 4.550 0.141 0.000 0.225 126 Y C 1.481 177.268 175.900 -0.187 0.000 1.074 126 Y CA 0.219 58.206 58.100 -0.188 0.000 1.942 126 Y CB -1.488 36.831 38.460 -0.236 0.000 1.618 126 Y HN 0.763 nan 8.280 nan 0.000 0.642 127 A N 0.514 123.305 122.820 -0.049 0.000 2.364 127 A HA 0.371 4.777 4.320 0.142 0.000 0.258 127 A C 0.568 178.097 177.584 -0.091 0.000 1.131 127 A CA 0.446 52.467 52.037 -0.027 0.000 0.800 127 A CB 0.107 19.048 19.000 -0.098 0.000 1.086 127 A HN 0.490 nan 8.150 nan 0.000 0.508 128 N N -0.657 118.019 118.700 -0.040 0.000 2.746 128 N HA 0.392 5.217 4.740 0.142 0.000 0.250 128 N C -1.362 174.072 175.510 -0.126 0.000 1.146 128 N CA -0.304 52.709 53.050 -0.061 0.000 0.828 128 N CB 0.836 39.348 38.487 0.042 0.000 1.158 128 N HN 0.304 nan 8.380 nan 0.000 0.519 129 V N 4.681 124.495 119.914 -0.166 0.000 2.470 129 V HA 0.207 4.412 4.120 0.142 0.000 0.276 129 V C 1.181 177.098 176.094 -0.295 0.000 1.040 129 V CA -0.735 61.444 62.300 -0.202 0.000 1.008 129 V CB -0.089 31.630 31.823 -0.174 0.000 0.990 129 V HN 0.550 nan 8.190 nan 0.000 0.477 130 I N 3.668 123.998 120.570 -0.399 0.000 2.696 130 I HA 0.294 4.550 4.170 0.142 0.000 0.284 130 I C -1.480 174.435 176.117 -0.337 0.000 1.129 130 I CA -1.515 59.416 61.300 -0.615 0.000 1.410 130 I CB 0.455 38.037 38.000 -0.697 0.000 1.399 130 I HN 0.346 nan 8.210 nan 0.000 0.579 131 P HA -0.213 nan 4.420 nan 0.000 0.215 131 P C -0.018 177.223 177.300 -0.100 0.000 1.163 131 P CA 1.481 64.507 63.100 -0.123 0.000 0.894 131 P CB -0.021 31.653 31.700 -0.043 0.000 0.791 132 K N 1.243 121.590 120.400 -0.089 0.000 2.436 132 K HA -0.016 4.390 4.320 0.142 0.000 0.282 132 K C 0.085 176.632 176.600 -0.088 0.000 1.044 132 K CA 0.462 56.709 56.287 -0.065 0.000 1.028 132 K CB -0.482 31.995 32.500 -0.038 0.000 0.919 132 K HN 0.227 nan 8.250 nan 0.000 0.474 133 Q N 3.292 123.046 119.800 -0.076 0.000 2.421 133 Q HA 0.631 5.057 4.340 0.142 0.000 0.280 133 Q C -1.585 174.370 176.000 -0.076 0.000 1.085 133 Q CA -1.316 54.437 55.803 -0.083 0.000 0.807 133 Q CB 1.654 30.342 28.738 -0.083 0.000 1.405 133 Q HN 0.401 nan 8.270 nan 0.000 0.419 134 L N 1.078 122.251 121.223 -0.083 0.000 2.350 134 L HA 0.745 5.171 4.340 0.142 0.000 0.260 134 L C -1.689 175.126 176.870 -0.092 0.000 1.015 134 L CA -0.803 53.983 54.840 -0.091 0.000 0.821 134 L CB 2.750 44.747 42.059 -0.103 0.000 1.370 134 L HN 0.677 nan 8.230 nan 0.000 0.416 135 V N 4.273 124.126 119.914 -0.103 0.000 2.577 135 V HA 0.487 4.692 4.120 0.142 0.000 0.303 135 V C -0.669 175.357 176.094 -0.114 0.000 1.042 135 V CA -0.568 61.683 62.300 -0.081 0.000 0.872 135 V CB 1.695 33.491 31.823 -0.044 0.000 0.998 135 V HN 0.538 nan 8.190 nan 0.000 0.423 136 L N 4.461 125.642 121.223 -0.069 0.000 2.294 136 L HA 0.579 5.004 4.340 0.142 0.000 0.283 136 L C -0.300 176.640 176.870 0.115 0.000 1.015 136 L CA -0.446 54.380 54.840 -0.024 0.000 0.831 136 L CB 1.327 43.361 42.059 -0.042 0.000 1.217 136 L HN 0.577 nan 8.230 nan 0.000 0.420 137 D N 3.848 124.439 120.400 0.318 0.000 2.432 137 D HA 0.225 4.950 4.640 0.142 0.000 0.258 137 D C -1.631 174.721 176.300 0.087 0.000 1.146 137 D CA -1.521 52.574 54.000 0.159 0.000 1.015 137 D CB 1.307 42.176 40.800 0.115 0.000 1.107 137 D HN 0.185 nan 8.370 nan 0.000 0.529 138 P HA -0.145 nan 4.420 nan 0.000 0.217 138 P C 1.536 178.810 177.300 -0.044 0.000 1.148 138 P CA 0.593 63.691 63.100 -0.002 0.000 0.828 138 P CB 0.256 31.952 31.700 -0.007 0.000 0.783 139 V N -0.880 118.962 119.914 -0.120 0.000 2.867 139 V HA -0.231 3.974 4.120 0.142 0.000 0.260 139 V C 1.405 177.339 176.094 -0.266 0.000 1.099 139 V CA 2.029 64.199 62.300 -0.218 0.000 1.122 139 V CB -1.160 30.472 31.823 -0.319 0.000 0.708 139 V HN 0.242 nan 8.190 nan 0.000 0.490 140 H N -0.962 118.088 119.070 -0.034 0.000 2.551 140 H HA 0.371 5.011 4.556 0.141 0.000 0.271 140 H C -0.027 175.262 175.328 -0.065 0.000 0.984 140 H CA -0.234 55.784 56.048 -0.050 0.000 1.164 140 H CB 0.450 30.182 29.762 -0.050 0.000 1.437 140 H HN 0.264 nan 8.280 nan 0.000 0.550 141 I N 1.113 121.703 120.570 0.033 0.000 2.406 141 I HA 0.085 4.340 4.170 0.142 0.000 0.290 141 I C -0.328 175.781 176.117 -0.012 0.000 0.999 141 I CA -0.771 60.530 61.300 0.002 0.000 1.124 141 I CB 1.731 39.738 38.000 0.012 0.000 1.289 141 I HN 0.098 nan 8.210 nan 0.000 0.441 142 D N 6.450 126.837 120.400 -0.021 0.000 2.524 142 D HA 0.167 4.892 4.640 0.142 0.000 0.222 142 D C 1.181 177.480 176.300 -0.001 0.000 1.142 142 D CA -0.206 53.785 54.000 -0.015 0.000 0.973 142 D CB 0.952 41.740 40.800 -0.020 0.000 1.025 142 D HN 0.265 nan 8.370 nan 0.000 0.519 143 V N 2.459 122.376 119.914 0.005 0.000 2.688 143 V HA -0.224 3.982 4.120 0.142 0.000 0.256 143 V C 2.312 178.416 176.094 0.017 0.000 1.084 143 V CA 1.225 63.535 62.300 0.017 0.000 1.103 143 V CB -0.439 31.397 31.823 0.022 0.000 0.688 143 V HN 0.378 nan 8.190 nan 0.000 0.480 144 E N 2.430 122.636 120.200 0.010 0.000 2.038 144 E HA -0.188 4.247 4.350 0.142 0.000 0.195 144 E C 1.446 178.054 176.600 0.014 0.000 1.000 144 E CA 1.821 58.227 56.400 0.010 0.000 0.803 144 E CB -0.240 29.463 29.700 0.005 0.000 0.750 144 E HN 0.816 nan 8.360 nan 0.000 0.448 145 N N -0.313 118.395 118.700 0.014 0.000 2.389 145 N HA 0.250 5.075 4.740 0.142 0.000 0.260 145 N C -0.507 175.019 175.510 0.027 0.000 1.191 145 N CA 0.429 53.491 53.050 0.020 0.000 0.885 145 N CB 0.811 39.309 38.487 0.018 0.000 1.162 145 N HN 0.211 nan 8.380 nan 0.000 0.512 146 A N -0.124 122.712 122.820 0.027 0.000 2.462 146 A HA -0.182 4.224 4.320 0.142 0.000 0.294 146 A C 0.272 177.880 177.584 0.039 0.000 1.461 146 A CA 1.551 53.609 52.037 0.035 0.000 0.765 146 A CB -2.109 16.918 19.000 0.044 0.000 1.071 146 A HN 0.578 nan 8.150 nan 0.000 0.401 147 T N -1.517 113.047 114.554 0.018 0.000 2.889 147 T HA 0.562 4.997 4.350 0.142 0.000 0.315 147 T C -0.055 174.599 174.700 -0.078 0.000 1.291 147 T CA 0.103 62.203 62.100 0.001 0.000 1.028 147 T CB 1.394 70.278 68.868 0.027 0.000 1.235 147 T HN 1.769 nan 8.240 nan 0.000 0.491 148 V N 2.451 122.235 119.914 -0.216 0.000 2.740 148 V HA 0.764 4.969 4.120 0.142 0.000 0.303 148 V C 0.825 176.795 176.094 -0.206 0.000 1.054 148 V CA -0.417 61.719 62.300 -0.273 0.000 1.106 148 V CB -0.178 31.312 31.823 -0.555 0.000 0.957 148 V HN 1.151 nan 8.190 nan 0.000 0.486 149 A N 3.398 126.155 122.820 -0.105 0.000 2.477 149 A HA 0.273 4.678 4.320 0.142 0.000 0.246 149 A C 1.266 178.815 177.584 -0.057 0.000 1.078 149 A CA -0.170 51.832 52.037 -0.059 0.000 0.770 149 A CB 0.026 19.011 19.000 -0.026 0.000 1.011 149 A HN 1.005 nan 8.150 nan 0.000 0.494 150 E N 2.089 122.267 120.200 -0.036 0.000 2.114 150 E HA -0.299 4.136 4.350 0.142 0.000 0.199 150 E C 1.659 178.262 176.600 0.006 0.000 1.008 150 E CA 2.014 58.406 56.400 -0.014 0.000 0.810 150 E CB -0.470 29.232 29.700 0.003 0.000 0.739 150 E HN 0.998 nan 8.360 nan 0.000 0.456 151 N N 0.248 118.960 118.700 0.021 0.000 2.493 151 N HA -0.191 4.635 4.740 0.142 0.000 0.191 151 N C 1.714 177.276 175.510 0.086 0.000 1.041 151 N CA 0.871 53.951 53.050 0.051 0.000 0.904 151 N CB -0.097 38.420 38.487 0.049 0.000 0.948 151 N HN 0.109 nan 8.380 nan 0.000 0.446 152 I N 0.200 120.810 120.570 0.065 0.000 4.187 152 I HA 0.089 4.344 4.170 0.142 0.000 0.326 152 I C 1.488 177.593 176.117 -0.020 0.000 1.302 152 I CA -0.186 61.123 61.300 0.015 0.000 1.196 152 I CB 0.167 38.151 38.000 -0.027 0.000 1.095 152 I HN -0.065 nan 8.210 nan 0.000 0.411 153 K N 0.483 120.877 120.400 -0.010 0.000 2.173 153 K HA -0.277 4.128 4.320 0.142 0.000 0.207 153 K C 1.820 178.474 176.600 0.090 0.000 1.046 153 K CA 1.737 58.057 56.287 0.055 0.000 0.929 153 K CB -0.122 32.429 32.500 0.086 0.000 0.720 153 K HN 0.279 nan 8.250 nan 0.000 0.453 154 E N 1.222 121.454 120.200 0.055 0.000 2.047 154 E HA -0.119 4.317 4.350 0.142 0.000 0.191 154 E C 1.829 178.452 176.600 0.039 0.000 0.987 154 E CA 1.776 58.207 56.400 0.052 0.000 0.799 154 E CB -0.102 29.620 29.700 0.037 0.000 0.752 154 E HN 0.145 nan 8.360 nan 0.000 0.449 155 S N 0.515 116.220 115.700 0.009 0.000 2.354 155 S HA -0.172 4.383 4.470 0.142 0.000 0.219 155 S C 2.095 176.689 174.600 -0.009 0.000 1.035 155 S CA 1.523 59.712 58.200 -0.018 0.000 1.037 155 S CB -0.603 62.553 63.200 -0.073 0.000 0.956 155 S HN 0.331 nan 8.310 nan 0.000 0.428 156 I N 1.931 122.500 120.570 -0.002 0.000 2.236 156 I HA -0.314 3.941 4.170 0.142 0.000 0.249 156 I C 2.583 178.710 176.117 0.016 0.000 1.102 156 I CA 1.426 62.732 61.300 0.010 0.000 1.365 156 I CB -0.481 37.575 38.000 0.093 0.000 1.051 156 I HN 0.314 nan 8.210 nan 0.000 0.420 157 K N 1.682 122.137 120.400 0.092 0.000 1.978 157 K HA -0.247 4.158 4.320 0.142 0.000 0.214 157 K C 1.990 178.639 176.600 0.082 0.000 1.049 157 K CA 2.331 58.706 56.287 0.148 0.000 0.939 157 K CB -0.228 32.365 32.500 0.154 0.000 0.721 157 K HN 0.520 nan 8.250 nan 0.000 0.441 158 E N 0.787 121.020 120.200 0.054 0.000 2.338 158 E HA -0.192 4.243 4.350 0.142 0.000 0.197 158 E C 2.136 178.745 176.600 0.014 0.000 1.007 158 E CA 0.659 57.083 56.400 0.040 0.000 0.849 158 E CB -0.247 29.474 29.700 0.034 0.000 0.774 158 E HN 0.248 nan 8.360 nan 0.000 0.506 159 L N 1.517 122.729 121.223 -0.018 0.000 1.988 159 L HA -0.123 4.303 4.340 0.142 0.000 0.207 159 L C 2.351 179.181 176.870 -0.066 0.000 1.071 159 L CA 1.382 56.193 54.840 -0.048 0.000 0.744 159 L CB -0.473 41.541 42.059 -0.073 0.000 0.893 159 L HN -0.023 nan 8.230 nan 0.000 0.433 160 V N -0.297 119.540 119.914 -0.129 0.000 2.407 160 V HA -0.271 3.934 4.120 0.142 0.000 0.248 160 V C 2.566 178.628 176.094 -0.053 0.000 1.055 160 V CA 1.898 64.081 62.300 -0.195 0.000 1.049 160 V CB -0.753 30.730 31.823 -0.567 0.000 0.662 160 V HN 0.539 nan 8.190 nan 0.000 0.455 161 E N 0.081 120.291 120.200 0.016 0.000 2.077 161 E HA -0.259 4.177 4.350 0.142 0.000 0.193 161 E C 2.323 178.970 176.600 0.079 0.000 0.989 161 E CA 1.415 57.861 56.400 0.077 0.000 0.800 161 E CB -0.068 29.686 29.700 0.090 0.000 0.746 161 E HN 0.702 nan 8.360 nan 0.000 0.452 162 E N -0.059 120.187 120.200 0.076 0.000 2.150 162 E HA -0.185 4.251 4.350 0.142 0.000 0.193 162 E C 2.060 178.778 176.600 0.197 0.000 0.985 162 E CA 0.484 56.969 56.400 0.141 0.000 0.814 162 E CB 0.026 29.801 29.700 0.125 0.000 0.752 162 E HN 0.179 nan 8.360 nan 0.000 0.466 163 L N 1.324 122.600 121.223 0.087 0.000 1.970 163 L HA -0.126 4.299 4.340 0.142 0.000 0.212 163 L C 1.339 178.288 176.870 0.131 0.000 1.071 163 L CA 1.753 56.633 54.840 0.066 0.000 0.751 163 L CB -0.917 41.132 42.059 -0.016 0.000 0.889 163 L HN 0.110 nan 8.230 nan 0.000 0.432 167 A N 0.724 123.660 122.820 0.194 0.000 1.877 167 A HA -0.170 4.236 4.320 0.142 0.000 0.216 167 A C 2.009 179.637 177.584 0.073 0.000 1.186 167 A CA 2.136 54.245 52.037 0.120 0.000 0.620 167 A CB -0.463 18.593 19.000 0.093 0.000 0.822 167 A HN 0.382 nan 8.150 nan 0.000 0.443 168 K N -0.295 120.135 120.400 0.049 0.000 2.103 168 K HA 0.081 4.486 4.320 0.142 0.000 0.204 168 K C 2.323 178.923 176.600 -0.000 0.000 1.052 168 K CA 0.835 57.134 56.287 0.021 0.000 0.945 168 K CB -0.321 32.187 32.500 0.012 0.000 0.722 168 K HN 0.417 nan 8.250 nan 0.000 0.443 169 A N 1.746 124.552 122.820 -0.022 0.000 1.859 169 A HA -0.077 4.328 4.320 0.142 0.000 0.217 169 A C 1.374 178.944 177.584 -0.022 0.000 1.198 169 A CA 1.901 53.906 52.037 -0.053 0.000 0.629 169 A CB -0.756 18.164 19.000 -0.134 0.000 0.830 169 A HN 0.411 nan 8.150 nan 0.000 0.446 170 G N 0.000 108.807 108.800 0.011 0.000 5.446 170 G HA2 0.000 4.045 3.960 0.142 0.000 0.244 170 G HA3 0.000 4.045 3.960 0.142 0.000 0.244 170 G CA 0.000 45.109 45.100 0.015 0.000 0.502 170 G HN 0.000 nan 8.290 nan 0.000 0.925