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 1yc1_1_A DATA FIRST_RESID 15 DATA SEQUENCE EEVETFAFQA EIAQLMSLII NTFYSNKEIF LRELISNSSD ALDKIRYETL DATA SEQUENCE TDPSKLDSGK ELHINLIPNK QDRTLTIVDT GIGMTKADLI NNLGTIAKSG DATA SEQUENCE TKAFMEALQA GADISMIGQF GVGFYSAYLV AEKVTVITKH NDDEQYAWES DATA SEQUENCE SAGGSFTVRT DTGEPMGRGT KVILHLKEDQ TEYLEERRIK EIVKKHSQFI DATA SEQUENCE GYPITLFVEK 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 15 E HA 0.000 nan 4.350 nan 0.000 0.291 15 E C 0.000 176.606 176.600 0.011 0.000 1.382 15 E CA 0.000 56.406 56.400 0.010 0.000 0.976 15 E CB 0.000 29.709 29.700 0.016 0.000 0.812 16 E N 1.348 121.559 120.200 0.019 0.000 2.194 16 E HA 0.431 4.784 4.350 0.006 0.000 0.284 16 E C -1.246 175.372 176.600 0.030 0.000 1.035 16 E CA -0.470 55.941 56.400 0.018 0.000 0.836 16 E CB 1.124 30.841 29.700 0.028 0.000 1.070 16 E HN 0.224 nan 8.360 nan 0.000 0.401 17 V N 4.649 124.567 119.914 0.007 0.000 2.540 17 V HA 0.317 4.441 4.120 0.006 0.000 0.302 17 V C -0.444 175.625 176.094 -0.041 0.000 1.035 17 V CA -0.826 61.481 62.300 0.010 0.000 0.873 17 V CB 1.781 33.600 31.823 -0.006 0.000 0.992 17 V HN 0.781 nan 8.190 nan 0.000 0.428 18 E N 1.904 122.087 120.200 -0.028 0.000 2.179 18 E HA 0.587 4.941 4.350 0.006 0.000 0.275 18 E C -0.837 175.567 176.600 -0.326 0.000 0.945 18 E CA -0.504 55.766 56.400 -0.218 0.000 0.792 18 E CB 2.019 31.586 29.700 -0.221 0.000 1.125 18 E HN 0.654 nan 8.360 nan 0.000 0.397 19 T N 2.797 117.020 114.554 -0.551 0.000 2.823 19 T HA 0.540 4.893 4.350 0.006 0.000 0.279 19 T C -0.938 173.244 174.700 -0.863 0.000 0.998 19 T CA -0.504 61.291 62.100 -0.509 0.000 0.994 19 T CB 0.379 69.052 68.868 -0.326 0.000 0.960 19 T HN 0.208 nan 8.240 nan 0.000 0.448 20 F N 0.876 120.376 119.950 -0.749 0.000 2.588 20 F HA 0.715 5.245 4.527 0.005 0.000 0.314 20 F C 0.307 175.592 175.800 -0.858 0.000 1.069 20 F CA -1.268 56.208 58.000 -0.874 0.000 0.931 20 F CB 1.474 39.603 39.000 -1.451 0.000 1.260 20 F HN 0.616 nan 8.300 nan 0.000 0.465 21 A N 1.578 124.239 122.820 -0.264 0.000 2.310 21 A HA 0.678 5.002 4.320 0.006 0.000 0.299 21 A C -0.954 176.661 177.584 0.053 0.000 1.147 21 A CA -0.404 51.566 52.037 -0.112 0.000 0.818 21 A CB 0.112 19.113 19.000 0.002 0.000 1.096 21 A HN 0.532 nan 8.150 nan 0.000 0.495 22 F N 0.690 120.822 119.950 0.304 0.000 2.506 22 F HA 0.179 4.709 4.527 0.006 0.000 0.351 22 F C 1.337 177.256 175.800 0.200 0.000 1.136 22 F CA 0.734 58.958 58.000 0.375 0.000 1.298 22 F CB 0.675 39.836 39.000 0.269 0.000 1.145 22 F HN 0.716 nan 8.300 nan 0.000 0.593 23 Q N 1.937 121.971 119.800 0.391 0.000 2.386 23 Q HA 0.158 4.502 4.340 0.006 0.000 0.282 23 Q C 1.072 177.176 176.000 0.173 0.000 1.050 23 Q CA 0.188 56.120 55.803 0.216 0.000 0.918 23 Q CB 1.138 29.975 28.738 0.165 0.000 1.266 23 Q HN 0.882 nan 8.270 nan 0.000 0.423 24 A N 3.795 126.678 122.820 0.106 0.000 1.903 24 A HA -0.302 4.022 4.320 0.006 0.000 0.219 24 A C 1.644 179.240 177.584 0.019 0.000 1.191 24 A CA 2.241 54.316 52.037 0.063 0.000 0.638 24 A CB -0.626 18.397 19.000 0.038 0.000 0.823 24 A HN 0.945 nan 8.150 nan 0.000 0.451 25 E N -0.266 119.938 120.200 0.007 0.000 2.110 25 E HA -0.121 4.233 4.350 0.006 0.000 0.193 25 E C 1.836 178.379 176.600 -0.096 0.000 0.988 25 E CA 1.044 57.422 56.400 -0.036 0.000 0.804 25 E CB -0.195 29.494 29.700 -0.020 0.000 0.745 25 E HN 0.593 nan 8.360 nan 0.000 0.458 26 I N 0.558 121.074 120.570 -0.091 0.000 2.353 26 I HA -0.142 4.032 4.170 0.006 0.000 0.248 26 I C 2.204 178.106 176.117 -0.358 0.000 1.119 26 I CA 1.117 62.251 61.300 -0.276 0.000 1.417 26 I CB -1.352 36.552 38.000 -0.159 0.000 1.078 26 I HN 0.060 nan 8.210 nan 0.000 0.421 27 A N 0.466 123.186 122.820 -0.166 0.000 1.902 27 A HA -0.237 4.087 4.320 0.006 0.000 0.217 27 A C 2.256 179.730 177.584 -0.183 0.000 1.181 27 A CA 1.452 53.383 52.037 -0.177 0.000 0.623 27 A CB -0.611 18.410 19.000 0.034 0.000 0.818 27 A HN 0.498 nan 8.150 nan 0.000 0.443 28 Q N -1.133 118.586 119.800 -0.135 0.000 2.084 28 Q HA -0.143 4.201 4.340 0.006 0.000 0.202 28 Q C 2.091 177.990 176.000 -0.168 0.000 0.978 28 Q CA 1.421 57.147 55.803 -0.127 0.000 0.844 28 Q CB -0.342 28.337 28.738 -0.098 0.000 0.898 28 Q HN 0.602 nan 8.270 nan 0.000 0.426 29 L N 0.283 121.380 121.223 -0.209 0.000 2.017 29 L HA -0.150 4.194 4.340 0.006 0.000 0.208 29 L C 2.075 178.808 176.870 -0.228 0.000 1.073 29 L CA 1.740 56.452 54.840 -0.213 0.000 0.745 29 L CB -0.325 41.584 42.059 -0.251 0.000 0.894 29 L HN 0.223 nan 8.230 nan 0.000 0.432 30 M N -1.389 118.012 119.600 -0.332 0.000 2.108 30 M HA -0.222 4.262 4.480 0.006 0.000 0.261 30 M C 2.508 178.669 176.300 -0.231 0.000 1.066 30 M CA 2.003 57.102 55.300 -0.334 0.000 1.107 30 M CB -0.548 31.726 32.600 -0.544 0.000 1.356 30 M HN 0.417 nan 8.290 nan 0.000 0.406 31 S N 0.463 116.042 115.700 -0.200 0.000 2.382 31 S HA -0.091 4.383 4.470 0.006 0.000 0.228 31 S C 1.733 176.258 174.600 -0.124 0.000 1.027 31 S CA 1.062 59.176 58.200 -0.142 0.000 0.991 31 S CB -0.117 63.014 63.200 -0.115 0.000 0.823 31 S HN 0.270 nan 8.310 nan 0.000 0.469 32 L N 1.100 122.244 121.223 -0.132 0.000 2.056 32 L HA 0.050 4.394 4.340 0.006 0.000 0.207 32 L C 2.188 178.993 176.870 -0.109 0.000 1.078 32 L CA 1.316 56.081 54.840 -0.125 0.000 0.749 32 L CB -0.439 41.529 42.059 -0.151 0.000 0.901 32 L HN 0.354 nan 8.230 nan 0.000 0.433 33 I N -0.966 119.548 120.570 -0.093 0.000 2.252 33 I HA -0.295 3.878 4.170 0.006 0.000 0.245 33 I C 2.243 178.335 176.117 -0.041 0.000 1.102 33 I CA 1.350 62.621 61.300 -0.048 0.000 1.385 33 I CB -0.159 37.844 38.000 0.004 0.000 1.064 33 I HN 0.172 nan 8.210 nan 0.000 0.414 34 I N 0.636 121.171 120.570 -0.057 0.000 2.439 34 I HA -0.230 3.944 4.170 0.006 0.000 0.251 34 I C 1.692 177.738 176.117 -0.117 0.000 1.139 34 I CA 1.113 62.381 61.300 -0.052 0.000 1.438 34 I CB -0.300 37.669 38.000 -0.051 0.000 1.085 34 I HN 0.276 nan 8.210 nan 0.000 0.427 35 N N -0.170 118.445 118.700 -0.141 0.000 2.336 35 N HA 0.005 4.749 4.740 0.006 0.000 0.189 35 N C 0.744 176.066 175.510 -0.314 0.000 1.113 35 N CA 0.258 53.182 53.050 -0.209 0.000 0.858 35 N CB 0.238 38.639 38.487 -0.144 0.000 0.970 35 N HN 0.183 nan 8.380 nan 0.000 0.471 36 T N -0.789 113.630 114.554 -0.224 0.000 2.909 36 T HA 0.269 4.623 4.350 0.006 0.000 0.289 36 T C 0.620 175.176 174.700 -0.240 0.000 1.005 36 T CA -0.316 61.682 62.100 -0.170 0.000 1.084 36 T CB 0.560 69.423 68.868 -0.010 0.000 0.975 36 T HN -0.008 nan 8.240 nan 0.000 0.509 37 F N 2.523 122.529 119.950 0.092 0.000 2.693 37 F HA 0.260 4.791 4.527 0.006 0.000 0.303 37 F C 0.477 176.343 175.800 0.110 0.000 1.097 37 F CA -0.816 57.233 58.000 0.082 0.000 1.330 37 F CB -0.025 39.004 39.000 0.049 0.000 1.067 37 F HN 0.623 nan 8.300 nan 0.000 0.565 38 Y N 1.934 122.317 120.300 0.138 0.000 2.996 38 Y HA -0.230 4.324 4.550 0.006 0.000 0.347 38 Y C 1.750 177.724 175.900 0.123 0.000 1.276 38 Y CA 0.020 58.185 58.100 0.109 0.000 1.601 38 Y CB 0.706 39.208 38.460 0.070 0.000 1.193 38 Y HN 0.164 nan 8.280 nan 0.000 0.582 39 S N 2.226 117.687 115.700 -0.399 0.000 2.478 39 S HA -0.064 4.410 4.470 0.006 0.000 0.222 39 S C 0.866 175.326 174.600 -0.233 0.000 1.008 39 S CA 0.380 58.453 58.200 -0.212 0.000 0.928 39 S CB -0.146 62.978 63.200 -0.128 0.000 0.781 39 S HN 0.723 nan 8.310 nan 0.000 0.518 40 N N 2.047 120.402 118.700 -0.575 0.000 3.303 40 N HA 0.228 4.972 4.740 0.006 0.000 0.304 40 N C 0.597 176.181 175.510 0.124 0.000 1.302 40 N CA -0.175 52.765 53.050 -0.184 0.000 1.213 40 N CB -0.173 38.196 38.487 -0.196 0.000 1.481 40 N HN 0.380 nan 8.380 nan 0.000 0.546 41 K N 0.022 120.525 120.400 0.172 0.000 2.365 41 K HA -0.128 4.196 4.320 0.006 0.000 0.199 41 K C 1.230 177.963 176.600 0.222 0.000 1.045 41 K CA 0.862 57.301 56.287 0.254 0.000 0.962 41 K CB 0.174 32.805 32.500 0.218 0.000 0.759 41 K HN 0.628 nan 8.250 nan 0.000 0.469 42 E N 1.875 122.174 120.200 0.166 0.000 2.401 42 E HA -0.183 4.170 4.350 0.006 0.000 0.199 42 E C 1.775 178.154 176.600 -0.368 0.000 1.023 42 E CA 0.793 57.177 56.400 -0.027 0.000 0.859 42 E CB -0.693 29.063 29.700 0.092 0.000 0.780 42 E HN 0.543 nan 8.360 nan 0.000 0.523 43 I N -0.266 120.173 120.570 -0.218 0.000 2.530 43 I HA -0.198 3.976 4.170 0.006 0.000 0.257 43 I C 2.375 178.322 176.117 -0.284 0.000 1.179 43 I CA 0.907 62.021 61.300 -0.310 0.000 1.440 43 I CB -0.909 37.067 38.000 -0.041 0.000 1.087 43 I HN 0.098 nan 8.210 nan 0.000 0.440 44 F N 1.289 121.107 119.950 -0.219 0.000 2.161 44 F HA -0.161 4.370 4.527 0.007 0.000 0.300 44 F C 1.992 177.676 175.800 -0.193 0.000 1.089 44 F CA 1.202 59.074 58.000 -0.213 0.000 1.282 44 F CB -0.949 37.891 39.000 -0.266 0.000 1.010 44 F HN 0.101 nan 8.300 nan 0.000 0.485 45 L N 1.174 121.471 121.223 -1.543 0.000 2.056 45 L HA -0.028 4.316 4.340 0.006 0.000 0.207 45 L C 2.801 179.408 176.870 -0.438 0.000 1.078 45 L CA 1.626 55.854 54.840 -1.020 0.000 0.749 45 L CB -1.020 40.425 42.059 -1.023 0.000 0.901 45 L HN 0.293 nan 8.230 nan 0.000 0.433 46 R N -0.697 119.582 120.500 -0.369 0.000 2.091 46 R HA -0.175 4.168 4.340 0.006 0.000 0.238 46 R C 1.982 178.209 176.300 -0.122 0.000 1.136 46 R CA 1.641 57.644 56.100 -0.161 0.000 0.959 46 R CB -0.079 30.163 30.300 -0.097 0.000 0.856 46 R HN 0.379 nan 8.270 nan 0.000 0.437 47 E N 0.676 120.794 120.200 -0.137 0.000 2.072 47 E HA -0.143 4.211 4.350 0.006 0.000 0.190 47 E C 2.153 178.727 176.600 -0.044 0.000 0.982 47 E CA 0.939 57.297 56.400 -0.070 0.000 0.803 47 E CB -0.184 29.485 29.700 -0.051 0.000 0.755 47 E HN 0.425 nan 8.360 nan 0.000 0.453 48 L N 0.438 121.629 121.223 -0.054 0.000 2.093 48 L HA -0.092 4.252 4.340 0.006 0.000 0.208 48 L C 2.548 179.407 176.870 -0.018 0.000 1.085 48 L CA 0.759 55.595 54.840 -0.007 0.000 0.755 48 L CB -0.377 41.693 42.059 0.019 0.000 0.904 48 L HN 0.063 nan 8.230 nan 0.000 0.435 49 I N -0.812 119.735 120.570 -0.040 0.000 2.286 49 I HA -0.292 3.882 4.170 0.006 0.000 0.248 49 I C 2.848 178.969 176.117 0.008 0.000 1.115 49 I CA 1.236 62.532 61.300 -0.008 0.000 1.392 49 I CB -0.186 37.811 38.000 -0.005 0.000 1.065 49 I HN 0.229 nan 8.210 nan 0.000 0.418 50 S N 1.126 116.823 115.700 -0.006 0.000 2.368 50 S HA -0.194 4.280 4.470 0.006 0.000 0.225 50 S C 1.844 176.445 174.600 0.002 0.000 1.030 50 S CA 1.822 60.025 58.200 0.005 0.000 0.999 50 S CB -0.260 62.931 63.200 -0.016 0.000 0.844 50 S HN 0.400 nan 8.310 nan 0.000 0.459 51 N N 1.281 119.973 118.700 -0.013 0.000 2.166 51 N HA 0.006 4.750 4.740 0.006 0.000 0.186 51 N C 1.950 177.435 175.510 -0.041 0.000 1.019 51 N CA 1.431 54.463 53.050 -0.030 0.000 0.856 51 N CB -0.785 37.680 38.487 -0.037 0.000 0.993 51 N HN 0.343 nan 8.380 nan 0.000 0.426 52 S N -0.194 115.484 115.700 -0.037 0.000 2.356 52 S HA -0.123 4.351 4.470 0.006 0.000 0.223 52 S C 2.067 176.609 174.600 -0.096 0.000 1.032 52 S CA 1.205 59.365 58.200 -0.066 0.000 1.005 52 S CB -0.470 62.703 63.200 -0.045 0.000 0.867 52 S HN 0.411 nan 8.310 nan 0.000 0.449 53 S N 1.324 117.010 115.700 -0.024 0.000 2.370 53 S HA -0.177 4.297 4.470 0.006 0.000 0.226 53 S C 1.446 176.069 174.600 0.037 0.000 1.033 53 S CA 1.532 59.756 58.200 0.040 0.000 1.011 53 S CB -0.569 62.739 63.200 0.181 0.000 0.852 53 S HN 0.392 nan 8.310 nan 0.000 0.457 54 D N 1.296 121.711 120.400 0.024 0.000 2.144 54 D HA 0.027 4.671 4.640 0.006 0.000 0.199 54 D C 2.188 178.487 176.300 -0.002 0.000 0.984 54 D CA 1.295 55.313 54.000 0.030 0.000 0.834 54 D CB -0.635 40.169 40.800 0.007 0.000 0.955 54 D HN 0.506 nan 8.370 nan 0.000 0.465 55 A N 0.348 123.136 122.820 -0.053 0.000 1.969 55 A HA -0.060 4.264 4.320 0.006 0.000 0.218 55 A C 2.333 179.848 177.584 -0.115 0.000 1.169 55 A CA 0.678 52.671 52.037 -0.074 0.000 0.635 55 A CB -0.614 18.330 19.000 -0.094 0.000 0.810 55 A HN 0.183 nan 8.150 nan 0.000 0.445 56 L N -0.541 120.550 121.223 -0.220 0.000 2.056 56 L HA -0.171 4.173 4.340 0.006 0.000 0.207 56 L C 2.075 178.849 176.870 -0.160 0.000 1.078 56 L CA 1.332 55.933 54.840 -0.399 0.000 0.749 56 L CB -0.570 40.853 42.059 -1.060 0.000 0.901 56 L HN 0.273 nan 8.230 nan 0.000 0.433 57 D N 0.209 120.621 120.400 0.020 0.000 2.123 57 D HA -0.186 4.458 4.640 0.006 0.000 0.196 57 D C 2.183 178.621 176.300 0.231 0.000 0.992 57 D CA 1.190 55.317 54.000 0.212 0.000 0.833 57 D CB -0.038 40.929 40.800 0.280 0.000 0.954 57 D HN 0.248 nan 8.370 nan 0.000 0.455 58 K N -0.030 120.449 120.400 0.132 0.000 2.009 58 K HA -0.142 4.182 4.320 0.006 0.000 0.210 58 K C 2.160 178.817 176.600 0.095 0.000 1.049 58 K CA 0.663 57.021 56.287 0.120 0.000 0.929 58 K CB -0.241 32.285 32.500 0.043 0.000 0.714 58 K HN 0.069 nan 8.250 nan 0.000 0.440 59 I N 1.401 121.978 120.570 0.013 0.000 2.315 59 I HA -0.210 3.964 4.170 0.006 0.000 0.248 59 I C 2.340 178.459 176.117 0.003 0.000 1.117 59 I CA 1.251 62.537 61.300 -0.023 0.000 1.404 59 I CB -0.166 37.781 38.000 -0.088 0.000 1.071 59 I HN 0.051 nan 8.210 nan 0.000 0.419 60 R N -1.031 119.475 120.500 0.010 0.000 2.081 60 R HA -0.219 4.125 4.340 0.006 0.000 0.235 60 R C 2.367 178.651 176.300 -0.027 0.000 1.131 60 R CA 1.719 57.813 56.100 -0.010 0.000 0.960 60 R CB -0.518 29.788 30.300 0.010 0.000 0.856 60 R HN 0.369 nan 8.270 nan 0.000 0.436 61 Y N 1.068 121.379 120.300 0.019 0.000 2.114 61 Y HA -0.208 4.345 4.550 0.006 0.000 0.284 61 Y C 2.292 178.195 175.900 0.005 0.000 1.143 61 Y CA 1.973 60.082 58.100 0.015 0.000 1.135 61 Y CB 0.004 38.472 38.460 0.014 0.000 0.980 61 Y HN 0.193 nan 8.280 nan 0.000 0.499 62 E N -0.903 119.400 120.200 0.172 0.000 2.209 62 E HA -0.217 4.137 4.350 0.006 0.000 0.196 62 E C 2.076 178.706 176.600 0.050 0.000 0.993 62 E CA 1.686 58.139 56.400 0.090 0.000 0.819 62 E CB -0.296 29.434 29.700 0.050 0.000 0.745 62 E HN 0.583 nan 8.360 nan 0.000 0.477 63 T N -0.978 113.594 114.554 0.029 0.000 3.023 63 T HA -0.003 4.351 4.350 0.006 0.000 0.266 63 T C 1.964 176.668 174.700 0.007 0.000 1.093 63 T CA 0.223 62.327 62.100 0.007 0.000 1.129 63 T CB -0.243 68.619 68.868 -0.010 0.000 0.899 63 T HN 0.068 nan 8.240 nan 0.000 0.491 64 L N 0.903 122.134 121.223 0.013 0.000 2.131 64 L HA -0.043 4.301 4.340 0.006 0.000 0.210 64 L C 2.798 179.681 176.870 0.022 0.000 1.092 64 L CA 1.458 56.304 54.840 0.009 0.000 0.759 64 L CB -0.945 41.123 42.059 0.016 0.000 0.903 64 L HN 0.346 nan 8.230 nan 0.000 0.435 65 T N -2.666 111.909 114.554 0.035 0.000 3.040 65 T HA 0.015 4.369 4.350 0.006 0.000 0.252 65 T C 0.342 175.055 174.700 0.021 0.000 1.064 65 T CA 0.353 62.472 62.100 0.031 0.000 1.110 65 T CB 0.185 69.077 68.868 0.040 0.000 0.921 65 T HN 0.092 nan 8.240 nan 0.000 0.480 66 D N 0.609 121.020 120.400 0.018 0.000 2.336 66 D HA 0.289 4.933 4.640 0.006 0.000 0.248 66 D C -2.379 173.923 176.300 0.005 0.000 1.326 66 D CA -2.156 51.851 54.000 0.011 0.000 0.973 66 D CB 1.960 42.768 40.800 0.013 0.000 1.255 66 D HN -0.141 nan 8.370 nan 0.000 0.558 67 P HA -0.149 nan 4.420 nan 0.000 0.216 67 P C 1.397 178.693 177.300 -0.006 0.000 1.150 67 P CA 1.171 64.269 63.100 -0.003 0.000 0.837 67 P CB 0.217 31.916 31.700 -0.001 0.000 0.786 68 S N -1.103 114.594 115.700 -0.004 0.000 2.500 68 S HA -0.112 4.362 4.470 0.006 0.000 0.239 68 S C 1.749 176.340 174.600 -0.015 0.000 0.989 68 S CA 0.800 58.996 58.200 -0.007 0.000 0.951 68 S CB -0.843 62.356 63.200 -0.003 0.000 0.759 68 S HN 0.044 nan 8.310 nan 0.000 0.523 69 K N 1.392 121.781 120.400 -0.017 0.000 2.209 69 K HA 0.119 4.442 4.320 0.006 0.000 0.204 69 K C 1.436 178.009 176.600 -0.045 0.000 1.048 69 K CA 0.795 57.062 56.287 -0.033 0.000 0.940 69 K CB -0.507 31.975 32.500 -0.029 0.000 0.729 69 K HN 0.514 nan 8.250 nan 0.000 0.451 70 L N 0.848 122.051 121.223 -0.033 0.000 2.685 70 L HA 0.040 4.383 4.340 0.006 0.000 0.233 70 L C 0.832 177.685 176.870 -0.029 0.000 1.173 70 L CA -0.202 54.617 54.840 -0.037 0.000 0.961 70 L CB -0.046 41.996 42.059 -0.029 0.000 1.217 70 L HN -0.108 nan 8.230 nan 0.000 0.478 71 D N 0.330 120.715 120.400 -0.025 0.000 2.218 71 D HA -0.140 4.503 4.640 0.006 0.000 0.204 71 D C 2.147 178.435 176.300 -0.020 0.000 0.976 71 D CA 1.451 55.441 54.000 -0.017 0.000 0.853 71 D CB 0.150 40.942 40.800 -0.013 0.000 0.939 71 D HN 0.324 nan 8.370 nan 0.000 0.481 72 S N -0.931 114.750 115.700 -0.032 0.000 2.603 72 S HA 0.369 4.843 4.470 0.006 0.000 0.220 72 S C 0.981 175.559 174.600 -0.037 0.000 0.967 72 S CA 0.124 58.303 58.200 -0.034 0.000 0.920 72 S CB 0.530 63.701 63.200 -0.048 0.000 0.773 72 S HN 0.243 nan 8.310 nan 0.000 0.529 73 G N 0.713 109.492 108.800 -0.035 0.000 2.177 73 G HA2 0.150 4.114 3.960 0.006 0.000 0.202 73 G HA3 0.150 4.114 3.960 0.006 0.000 0.202 73 G C -0.241 174.637 174.900 -0.037 0.000 1.581 73 G CA -0.897 44.184 45.100 -0.033 0.000 0.983 73 G HN 0.083 nan 8.290 nan 0.000 0.689 74 K N 0.039 120.430 120.400 -0.016 0.000 2.305 74 K HA 0.076 4.400 4.320 0.006 0.000 0.199 74 K C 0.689 177.283 176.600 -0.009 0.000 1.047 74 K CA 0.443 56.722 56.287 -0.012 0.000 0.976 74 K CB 0.219 32.721 32.500 0.004 0.000 0.765 74 K HN 0.507 nan 8.250 nan 0.000 0.474 75 E N 1.100 121.301 120.200 0.002 0.000 2.384 75 E HA 0.091 4.444 4.350 0.006 0.000 0.266 75 E C -0.715 175.807 176.600 -0.129 0.000 1.012 75 E CA 0.356 56.776 56.400 0.032 0.000 0.901 75 E CB 0.506 30.317 29.700 0.185 0.000 0.967 75 E HN 0.074 nan 8.360 nan 0.000 0.435 76 L N 4.750 125.937 121.223 -0.061 0.000 2.388 76 L HA 0.454 4.798 4.340 0.006 0.000 0.267 76 L C -0.891 175.959 176.870 -0.034 0.000 0.995 76 L CA -0.720 54.038 54.840 -0.137 0.000 0.864 76 L CB 0.213 42.284 42.059 0.020 0.000 1.216 76 L HN 0.719 nan 8.230 nan 0.000 0.430 77 H N 1.846 120.904 119.070 -0.019 0.000 2.967 77 H HA 0.676 5.236 4.556 0.006 0.000 0.318 77 H C -1.429 173.902 175.328 0.006 0.000 1.375 77 H CA -0.984 55.091 56.048 0.045 0.000 1.132 77 H CB 1.222 31.034 29.762 0.083 0.000 1.848 77 H HN 0.248 nan 8.280 nan 0.000 0.524 78 I N 1.633 122.380 120.570 0.295 0.000 2.436 78 I HA 0.360 4.533 4.170 0.006 0.000 0.289 78 I C -0.891 175.366 176.117 0.234 0.000 1.010 78 I CA -0.872 60.551 61.300 0.205 0.000 1.098 78 I CB 1.702 39.774 38.000 0.120 0.000 1.266 78 I HN 0.451 nan 8.210 nan 0.000 0.434 79 N N 6.886 125.712 118.700 0.210 0.000 2.314 79 N HA 0.633 5.377 4.740 0.006 0.000 0.304 79 N C -1.121 174.473 175.510 0.139 0.000 1.073 79 N CA -0.505 52.669 53.050 0.206 0.000 0.822 79 N CB 2.575 41.139 38.487 0.127 0.000 1.280 79 N HN 0.419 nan 8.380 nan 0.000 0.489 80 L N 2.286 123.625 121.223 0.194 0.000 2.313 80 L HA 0.602 4.946 4.340 0.006 0.000 0.283 80 L C -0.289 176.680 176.870 0.166 0.000 1.013 80 L CA -0.584 54.340 54.840 0.140 0.000 0.816 80 L CB 1.325 43.464 42.059 0.133 0.000 1.236 80 L HN 0.369 nan 8.230 nan 0.000 0.419 81 I N 5.131 125.748 120.570 0.079 0.000 2.537 81 I HA 0.286 4.460 4.170 0.006 0.000 0.276 81 I C -2.302 173.848 176.117 0.055 0.000 1.063 81 I CA -1.615 59.717 61.300 0.052 0.000 1.144 81 I CB 1.691 39.637 38.000 -0.089 0.000 1.252 81 I HN 0.319 nan 8.210 nan 0.000 0.480 82 P HA 0.169 nan 4.420 nan 0.000 0.278 82 P C -1.087 176.245 177.300 0.053 0.000 1.238 82 P CA -0.438 62.706 63.100 0.073 0.000 0.794 82 P CB 1.188 32.943 31.700 0.092 0.000 0.955 83 N N 1.289 120.010 118.700 0.035 0.000 2.609 83 N HA 0.130 4.874 4.740 0.006 0.000 0.268 83 N C 0.780 176.306 175.510 0.027 0.000 1.106 83 N CA -0.516 52.550 53.050 0.027 0.000 0.823 83 N CB 0.855 39.348 38.487 0.010 0.000 1.263 83 N HN 0.078 nan 8.380 nan 0.000 0.533 84 K N 1.222 121.641 120.400 0.032 0.000 2.097 84 K HA -0.143 4.181 4.320 0.006 0.000 0.205 84 K C 1.245 177.861 176.600 0.027 0.000 1.050 84 K CA 1.352 57.657 56.287 0.029 0.000 0.938 84 K CB 0.168 32.685 32.500 0.028 0.000 0.718 84 K HN 0.534 nan 8.250 nan 0.000 0.442 85 Q N 0.904 120.720 119.800 0.026 0.000 2.084 85 Q HA -0.148 4.196 4.340 0.006 0.000 0.202 85 Q C 1.191 177.208 176.000 0.029 0.000 0.978 85 Q CA 1.521 57.339 55.803 0.026 0.000 0.844 85 Q CB 0.002 28.754 28.738 0.024 0.000 0.898 85 Q HN 0.239 nan 8.270 nan 0.000 0.426 86 D N -0.713 119.704 120.400 0.029 0.000 2.350 86 D HA 0.041 4.684 4.640 0.006 0.000 0.213 86 D C -0.120 176.204 176.300 0.040 0.000 1.031 86 D CA 0.064 54.086 54.000 0.036 0.000 0.861 86 D CB 0.158 40.974 40.800 0.028 0.000 0.926 86 D HN 0.115 nan 8.370 nan 0.000 0.520 87 R N 0.913 121.432 120.500 0.030 0.000 3.416 87 R HA -0.168 4.175 4.340 0.006 0.000 0.263 87 R C -0.945 175.360 176.300 0.007 0.000 1.053 87 R CA 0.973 57.091 56.100 0.029 0.000 0.705 87 R CB -2.226 28.099 30.300 0.041 0.000 1.124 87 R HN 0.329 nan 8.270 nan 0.000 0.444 88 T N -1.886 112.656 114.554 -0.020 0.000 2.893 88 T HA 0.640 4.994 4.350 0.006 0.000 0.291 88 T C -0.467 174.208 174.700 -0.041 0.000 1.028 88 T CA -1.129 60.920 62.100 -0.086 0.000 0.995 88 T CB 2.303 71.068 68.868 -0.173 0.000 1.051 88 T HN 0.171 nan 8.240 nan 0.000 0.470 89 L N 1.896 123.091 121.223 -0.046 0.000 2.356 89 L HA 0.726 5.069 4.340 0.006 0.000 0.277 89 L C -0.611 176.256 176.870 -0.005 0.000 0.996 89 L CA -0.033 54.820 54.840 0.022 0.000 0.822 89 L CB 1.975 44.092 42.059 0.096 0.000 1.256 89 L HN 0.941 nan 8.230 nan 0.000 0.413 90 T N 6.105 120.660 114.554 0.003 0.000 2.807 90 T HA 0.667 5.021 4.350 0.006 0.000 0.279 90 T C -0.614 174.097 174.700 0.018 0.000 0.993 90 T CA -0.062 62.032 62.100 -0.010 0.000 0.970 90 T CB 1.047 69.890 68.868 -0.041 0.000 0.950 90 T HN 0.357 nan 8.240 nan 0.000 0.441 91 I N 3.314 123.900 120.570 0.027 0.000 2.382 91 I HA 0.423 4.597 4.170 0.006 0.000 0.286 91 I C -0.491 175.638 176.117 0.020 0.000 1.002 91 I CA -0.558 60.764 61.300 0.037 0.000 1.135 91 I CB 1.670 39.698 38.000 0.047 0.000 1.288 91 I HN 0.308 nan 8.210 nan 0.000 0.448 92 V N 5.565 125.491 119.914 0.021 0.000 2.495 92 V HA 0.604 4.728 4.120 0.006 0.000 0.298 92 V C -0.713 175.398 176.094 0.028 0.000 1.031 92 V CA -0.562 61.745 62.300 0.012 0.000 0.871 92 V CB 1.869 33.691 31.823 -0.001 0.000 0.988 92 V HN 0.869 nan 8.190 nan 0.000 0.432 93 D N 1.281 121.668 120.400 -0.021 0.000 2.547 93 D HA 0.511 5.154 4.640 0.006 0.000 0.231 93 D C 0.138 176.355 176.300 -0.139 0.000 1.099 93 D CA -0.463 53.493 54.000 -0.073 0.000 0.901 93 D CB 1.976 42.717 40.800 -0.099 0.000 1.478 93 D HN 0.492 nan 8.370 nan 0.000 0.471 94 T N -1.685 112.717 114.554 -0.254 0.000 3.258 94 T HA 0.520 4.874 4.350 0.006 0.000 0.259 94 T C 0.904 175.465 174.700 -0.231 0.000 0.963 94 T CA -0.531 61.415 62.100 -0.257 0.000 0.919 94 T CB -0.311 68.322 68.868 -0.392 0.000 1.110 94 T HN 0.539 nan 8.240 nan 0.000 0.550 95 G N 0.799 109.476 108.800 -0.205 0.000 2.486 95 G HA2 0.418 4.382 3.960 0.006 0.000 0.272 95 G HA3 0.418 4.382 3.960 0.006 0.000 0.272 95 G C 0.846 175.658 174.900 -0.146 0.000 1.426 95 G CA -0.767 44.219 45.100 -0.189 0.000 1.058 95 G HN 0.432 nan 8.290 nan 0.000 0.531 96 I N -0.112 120.386 120.570 -0.121 0.000 2.614 96 I HA 0.111 4.285 4.170 0.006 0.000 0.258 96 I C 1.480 177.531 176.117 -0.111 0.000 1.189 96 I CA 1.412 62.632 61.300 -0.134 0.000 1.462 96 I CB -0.578 37.379 38.000 -0.073 0.000 1.092 96 I HN 0.926 nan 8.210 nan 0.000 0.442 97 G N 0.995 109.771 108.800 -0.040 0.000 2.796 97 G HA2 -0.271 3.693 3.960 0.006 0.000 0.226 97 G HA3 -0.271 3.693 3.960 0.006 0.000 0.226 97 G C -0.472 174.509 174.900 0.135 0.000 1.381 97 G CA -0.187 44.928 45.100 0.025 0.000 0.867 97 G HN 0.249 nan 8.290 nan 0.000 0.552 98 M N 0.901 120.569 119.600 0.114 0.000 2.386 98 M HA 0.443 4.927 4.480 0.006 0.000 0.293 98 M C 0.728 177.034 176.300 0.011 0.000 1.120 98 M CA -0.381 54.939 55.300 0.033 0.000 0.909 98 M CB 2.556 35.105 32.600 -0.084 0.000 1.661 98 M HN 1.077 nan 8.290 nan 0.000 0.452 99 T N -1.616 112.839 114.554 -0.164 0.000 2.802 99 T HA 0.185 4.539 4.350 0.006 0.000 0.305 99 T C 0.991 175.580 174.700 -0.185 0.000 1.053 99 T CA -0.467 61.542 62.100 -0.151 0.000 1.058 99 T CB 1.285 69.997 68.868 -0.259 0.000 0.988 99 T HN 0.833 nan 8.240 nan 0.000 0.539 100 K N 0.542 120.757 120.400 -0.307 0.000 2.063 100 K HA -0.153 4.171 4.320 0.006 0.000 0.208 100 K C 2.475 178.875 176.600 -0.333 0.000 1.048 100 K CA 1.402 57.333 56.287 -0.595 0.000 0.928 100 K CB -0.875 31.076 32.500 -0.915 0.000 0.713 100 K HN 0.753 nan 8.250 nan 0.000 0.442 101 A N 1.422 124.103 122.820 -0.233 0.000 1.902 101 A HA -0.190 4.134 4.320 0.006 0.000 0.217 101 A C 1.694 179.176 177.584 -0.171 0.000 1.181 101 A CA 2.045 53.980 52.037 -0.171 0.000 0.623 101 A CB -0.502 18.424 19.000 -0.123 0.000 0.818 101 A HN 0.371 nan 8.150 nan 0.000 0.443 102 D N -0.780 119.512 120.400 -0.181 0.000 2.224 102 D HA -0.062 4.581 4.640 0.006 0.000 0.205 102 D C 1.811 177.985 176.300 -0.209 0.000 0.965 102 D CA 0.834 54.731 54.000 -0.173 0.000 0.852 102 D CB -0.206 40.494 40.800 -0.167 0.000 0.947 102 D HN 0.354 nan 8.370 nan 0.000 0.494 103 L N 0.623 121.709 121.223 -0.228 0.000 2.027 103 L HA -0.070 4.274 4.340 0.006 0.000 0.206 103 L C 2.043 178.720 176.870 -0.321 0.000 1.074 103 L CA 1.402 56.072 54.840 -0.283 0.000 0.745 103 L CB -0.456 41.478 42.059 -0.208 0.000 0.898 103 L HN -0.044 nan 8.230 nan 0.000 0.433 104 I N -0.187 120.237 120.570 -0.244 0.000 2.226 104 I HA -0.297 3.877 4.170 0.006 0.000 0.245 104 I C 2.254 178.264 176.117 -0.179 0.000 1.100 104 I CA 1.613 62.780 61.300 -0.222 0.000 1.374 104 I CB -0.440 37.380 38.000 -0.301 0.000 1.057 104 I HN 0.421 nan 8.210 nan 0.000 0.413 105 N N 1.002 119.610 118.700 -0.154 0.000 2.106 105 N HA -0.161 4.583 4.740 0.006 0.000 0.188 105 N C 1.584 177.030 175.510 -0.106 0.000 1.029 105 N CA 1.404 54.398 53.050 -0.094 0.000 0.848 105 N CB -0.079 38.360 38.487 -0.081 0.000 1.007 105 N HN 0.173 nan 8.380 nan 0.000 0.423 106 N N -0.126 118.464 118.700 -0.183 0.000 2.244 106 N HA -0.018 4.726 4.740 0.006 0.000 0.183 106 N C 1.194 176.554 175.510 -0.249 0.000 1.016 106 N CA 0.738 53.667 53.050 -0.203 0.000 0.866 106 N CB 0.014 38.337 38.487 -0.273 0.000 0.980 106 N HN 0.368 nan 8.380 nan 0.000 0.430 107 L N -1.451 119.535 121.223 -0.394 0.000 2.609 107 L HA 0.291 4.635 4.340 0.006 0.000 0.230 107 L C 1.866 178.755 176.870 0.032 0.000 1.087 107 L CA 0.265 54.844 54.840 -0.434 0.000 0.874 107 L CB 0.146 41.447 42.059 -1.263 0.000 1.114 107 L HN 0.072 nan 8.230 nan 0.000 0.488 108 G N -0.175 108.568 108.800 -0.096 0.000 2.986 108 G HA2 0.076 4.040 3.960 0.006 0.000 0.213 108 G HA3 0.076 4.040 3.960 0.006 0.000 0.213 108 G C 0.626 175.732 174.900 0.343 0.000 1.156 108 G CA 0.767 45.934 45.100 0.111 0.000 0.763 108 G HN 0.332 nan 8.290 nan 0.000 0.547 109 T N -3.224 111.451 114.554 0.203 0.000 2.838 109 T HA 0.472 4.825 4.350 0.006 0.000 0.292 109 T C 1.203 175.976 174.700 0.122 0.000 1.113 109 T CA -0.690 61.508 62.100 0.163 0.000 1.008 109 T CB 1.413 70.343 68.868 0.104 0.000 1.259 109 T HN -0.156 nan 8.240 nan 0.000 0.520 110 I N 1.348 121.970 120.570 0.086 0.000 2.335 110 I HA 0.018 4.191 4.170 0.006 0.000 0.251 110 I C 2.352 178.505 176.117 0.060 0.000 1.129 110 I CA 1.418 62.758 61.300 0.065 0.000 1.402 110 I CB -1.151 36.879 38.000 0.051 0.000 1.069 110 I HN 1.072 nan 8.210 nan 0.000 0.424 111 A N 1.161 124.008 122.820 0.045 0.000 5.391 111 A HA -0.393 3.931 4.320 0.006 0.000 0.315 111 A C 1.394 178.989 177.584 0.019 0.000 1.874 111 A CA 2.100 54.150 52.037 0.021 0.000 0.714 111 A CB -1.306 17.698 19.000 0.007 0.000 1.335 111 A HN 0.421 nan 8.150 nan 0.000 0.382 112 K N 0.854 121.260 120.400 0.010 0.000 2.417 112 K HA 0.244 4.568 4.320 0.006 0.000 0.196 112 K C 0.823 177.435 176.600 0.020 0.000 1.023 112 K CA 0.663 56.954 56.287 0.007 0.000 1.122 112 K CB 0.066 32.560 32.500 -0.010 0.000 0.850 112 K HN 0.816 nan 8.250 nan 0.000 0.521 113 S N -0.562 115.162 115.700 0.041 0.000 2.645 113 S HA 0.252 4.726 4.470 0.006 0.000 0.266 113 S C 0.967 175.618 174.600 0.085 0.000 1.258 113 S CA -0.627 57.610 58.200 0.061 0.000 0.990 113 S CB 1.440 64.692 63.200 0.086 0.000 0.967 113 S HN 0.186 nan 8.310 nan 0.000 0.556 114 G N 0.314 109.194 108.800 0.134 0.000 3.562 114 G HA2 0.281 4.245 3.960 0.006 0.000 0.279 114 G HA3 0.281 4.245 3.960 0.006 0.000 0.279 114 G C 0.696 175.754 174.900 0.264 0.000 1.314 114 G CA -0.241 44.993 45.100 0.225 0.000 1.189 114 G HN 0.739 nan 8.290 nan 0.000 0.562 115 T N 0.844 115.489 114.554 0.152 0.000 2.665 115 T HA -0.170 4.183 4.350 0.006 0.000 0.268 115 T C 2.459 177.219 174.700 0.099 0.000 1.035 115 T CA 1.368 63.538 62.100 0.117 0.000 1.151 115 T CB -0.061 68.837 68.868 0.050 0.000 0.862 115 T HN 0.395 nan 8.240 nan 0.000 0.438 116 K N 0.989 121.438 120.400 0.081 0.000 2.026 116 K HA -0.011 4.312 4.320 0.006 0.000 0.208 116 K C 2.689 179.320 176.600 0.053 0.000 1.048 116 K CA 1.298 57.614 56.287 0.048 0.000 0.929 116 K CB -0.336 32.191 32.500 0.045 0.000 0.713 116 K HN 0.308 nan 8.250 nan 0.000 0.439 117 A N 1.121 124.019 122.820 0.131 0.000 1.933 117 A HA -0.173 4.151 4.320 0.006 0.000 0.218 117 A C 1.969 179.569 177.584 0.027 0.000 1.175 117 A CA 1.108 53.251 52.037 0.176 0.000 0.628 117 A CB -0.608 18.619 19.000 0.378 0.000 0.814 117 A HN 0.326 nan 8.150 nan 0.000 0.444 118 F N 0.236 119.954 119.950 -0.386 0.000 2.146 118 F HA -0.143 4.387 4.527 0.006 0.000 0.298 118 F C 2.163 177.681 175.800 -0.470 0.000 1.096 118 F CA 1.617 59.049 58.000 -0.947 0.000 1.275 118 F CB -0.243 38.247 39.000 -0.850 0.000 1.008 118 F HN 0.093 nan 8.300 nan 0.000 0.480 119 M N 0.129 119.574 119.600 -0.258 0.000 2.213 119 M HA -0.163 4.320 4.480 0.006 0.000 0.263 119 M C 1.940 178.089 176.300 -0.252 0.000 1.062 119 M CA 1.387 56.507 55.300 -0.300 0.000 1.105 119 M CB -1.332 31.174 32.600 -0.155 0.000 1.385 119 M HN 0.284 nan 8.290 nan 0.000 0.417 120 E N 0.199 120.299 120.200 -0.167 0.000 2.112 120 E HA -0.023 4.331 4.350 0.006 0.000 0.190 120 E C 2.123 178.639 176.600 -0.140 0.000 0.979 120 E CA 0.977 57.310 56.400 -0.111 0.000 0.814 120 E CB -0.094 29.583 29.700 -0.038 0.000 0.762 120 E HN 0.483 nan 8.360 nan 0.000 0.460 121 A N 1.284 123.991 122.820 -0.188 0.000 1.972 121 A HA -0.141 4.182 4.320 0.006 0.000 0.219 121 A C 2.150 179.583 177.584 -0.252 0.000 1.169 121 A CA 0.967 52.904 52.037 -0.166 0.000 0.635 121 A CB -0.497 18.401 19.000 -0.171 0.000 0.810 121 A HN 0.124 nan 8.150 nan 0.000 0.446 122 L N -0.944 120.023 121.223 -0.426 0.000 2.072 122 L HA -0.179 4.165 4.340 0.006 0.000 0.205 122 L C 2.861 179.596 176.870 -0.225 0.000 1.079 122 L CA 0.863 55.461 54.840 -0.403 0.000 0.752 122 L CB -0.579 41.138 42.059 -0.570 0.000 0.906 122 L HN 0.369 nan 8.230 nan 0.000 0.436 123 Q N 0.439 120.127 119.800 -0.187 0.000 2.014 123 Q HA -0.219 4.125 4.340 0.006 0.000 0.207 123 Q C 2.347 178.297 176.000 -0.082 0.000 0.993 123 Q CA 1.943 57.677 55.803 -0.115 0.000 0.850 123 Q CB -0.740 27.943 28.738 -0.092 0.000 0.916 123 Q HN 0.501 nan 8.270 nan 0.000 0.417 124 A N 0.261 123.037 122.820 -0.073 0.000 2.285 124 A HA 0.065 4.389 4.320 0.006 0.000 0.214 124 A C 1.323 178.886 177.584 -0.034 0.000 1.188 124 A CA 1.298 53.311 52.037 -0.039 0.000 0.707 124 A CB -0.908 18.079 19.000 -0.022 0.000 0.771 124 A HN 0.567 nan 8.150 nan 0.000 0.488 125 G N -2.110 106.655 108.800 -0.058 0.000 2.289 125 G HA2 0.152 4.116 3.960 0.006 0.000 0.280 125 G HA3 0.152 4.116 3.960 0.006 0.000 0.280 125 G C 0.259 175.146 174.900 -0.022 0.000 1.089 125 G CA 0.426 45.501 45.100 -0.041 0.000 0.939 125 G HN 1.577 nan 8.290 nan 0.000 0.499 126 A N -0.644 122.147 122.820 -0.047 0.000 2.246 126 A HA 0.746 5.070 4.320 0.006 0.000 0.291 126 A C 0.166 177.757 177.584 0.011 0.000 1.103 126 A CA -0.281 51.761 52.037 0.008 0.000 0.844 126 A CB 0.778 19.797 19.000 0.032 0.000 1.136 126 A HN 0.279 nan 8.150 nan 0.000 0.500 127 D N -0.111 120.339 120.400 0.084 0.000 2.185 127 D HA 0.329 4.973 4.640 0.006 0.000 0.247 127 D C 1.427 177.758 176.300 0.051 0.000 1.027 127 D CA -0.268 53.783 54.000 0.085 0.000 0.861 127 D CB 1.225 42.166 40.800 0.235 0.000 1.202 127 D HN 0.436 nan 8.370 nan 0.000 0.453 128 I N 0.360 120.838 120.570 -0.154 0.000 3.055 128 I HA -0.215 3.959 4.170 0.006 0.000 0.277 128 I C 1.488 177.580 176.117 -0.043 0.000 1.306 128 I CA 0.972 62.237 61.300 -0.058 0.000 1.426 128 I CB -0.317 37.513 38.000 -0.284 0.000 1.081 128 I HN 0.132 nan 8.210 nan 0.000 0.502 129 S N 0.951 116.644 115.700 -0.012 0.000 2.507 129 S HA -0.019 4.454 4.470 0.006 0.000 0.235 129 S C 1.750 176.419 174.600 0.116 0.000 0.988 129 S CA 0.645 58.909 58.200 0.108 0.000 0.944 129 S CB -0.445 62.904 63.200 0.247 0.000 0.762 129 S HN 0.623 nan 8.310 nan 0.000 0.526 130 M N 0.626 120.335 119.600 0.182 0.000 2.618 130 M HA 0.274 4.758 4.480 0.006 0.000 0.240 130 M C 1.775 178.149 176.300 0.123 0.000 1.123 130 M CA 0.193 55.625 55.300 0.220 0.000 1.060 130 M CB -0.391 32.442 32.600 0.389 0.000 1.535 130 M HN 0.417 nan 8.290 nan 0.000 0.507 131 I N 0.439 120.959 120.570 -0.083 0.000 2.236 131 I HA -0.268 3.905 4.170 0.006 0.000 0.249 131 I C 2.042 178.003 176.117 -0.261 0.000 1.102 131 I CA 1.752 62.728 61.300 -0.540 0.000 1.365 131 I CB -0.136 37.720 38.000 -0.239 0.000 1.051 131 I HN 0.318 nan 8.210 nan 0.000 0.420 132 G N -0.741 108.003 108.800 -0.094 0.000 2.484 132 G HA2 -0.198 3.765 3.960 0.006 0.000 0.218 132 G HA3 -0.198 3.765 3.960 0.006 0.000 0.218 132 G C 1.472 176.331 174.900 -0.068 0.000 1.130 132 G CA 0.213 45.275 45.100 -0.063 0.000 0.784 132 G HN 0.497 nan 8.290 nan 0.000 0.543 133 Q N -0.934 118.824 119.800 -0.070 0.000 2.435 133 Q HA 0.112 4.456 4.340 0.006 0.000 0.207 133 Q C 0.949 176.758 176.000 -0.317 0.000 0.956 133 Q CA 0.322 56.021 55.803 -0.173 0.000 0.917 133 Q CB 0.036 28.655 28.738 -0.199 0.000 0.997 133 Q HN 0.592 nan 8.270 nan 0.000 0.497 134 F N -1.003 118.812 119.950 -0.226 0.000 2.664 134 F HA 0.268 4.799 4.527 0.006 0.000 0.303 134 F C 1.327 177.035 175.800 -0.153 0.000 1.092 134 F CA 0.362 58.237 58.000 -0.208 0.000 1.305 134 F CB 0.951 39.735 39.000 -0.360 0.000 1.054 134 F HN 0.055 nan 8.300 nan 0.000 0.565 135 G N 0.616 109.414 108.800 -0.004 0.000 2.143 135 G HA2 -0.267 3.697 3.960 0.006 0.000 0.248 135 G HA3 -0.267 3.697 3.960 0.006 0.000 0.248 135 G C 0.443 175.374 174.900 0.052 0.000 0.991 135 G CA 0.485 45.590 45.100 0.009 0.000 0.689 135 G HN 0.528 nan 8.290 nan 0.000 0.522 136 V N -2.602 117.339 119.914 0.045 0.000 2.991 136 V HA 0.679 4.802 4.120 0.006 0.000 0.355 136 V C 1.912 178.113 176.094 0.178 0.000 1.384 136 V CA 0.838 63.252 62.300 0.191 0.000 1.171 136 V CB -0.008 31.928 31.823 0.188 0.000 1.190 136 V HN 0.729 nan 8.190 nan 0.000 0.540 137 G N 0.841 109.674 108.800 0.055 0.000 2.450 137 G HA2 -0.302 3.662 3.960 0.006 0.000 0.220 137 G HA3 -0.302 3.662 3.960 0.006 0.000 0.220 137 G C 1.149 176.064 174.900 0.024 0.000 1.130 137 G CA 1.298 46.410 45.100 0.021 0.000 0.760 137 G HN 0.597 nan 8.290 nan 0.000 0.557 138 F N 1.224 121.082 119.950 -0.154 0.000 2.115 138 F HA -0.201 4.329 4.527 0.005 0.000 0.300 138 F C 2.213 177.860 175.800 -0.255 0.000 1.092 138 F CA 1.244 59.067 58.000 -0.295 0.000 1.245 138 F CB -0.376 38.284 39.000 -0.567 0.000 0.995 138 F HN 0.256 nan 8.300 nan 0.000 0.481 139 Y N 0.516 120.718 120.300 -0.164 0.000 2.574 139 Y HA -0.097 4.457 4.550 0.006 0.000 0.294 139 Y C 2.777 178.608 175.900 -0.115 0.000 1.142 139 Y CA 0.878 58.864 58.100 -0.190 0.000 1.314 139 Y CB -1.196 37.261 38.460 -0.006 0.000 0.991 139 Y HN 0.224 nan 8.280 nan 0.000 0.555 140 S N -0.250 115.440 115.700 -0.016 0.000 2.469 140 S HA -0.196 4.278 4.470 0.006 0.000 0.238 140 S C 2.221 176.781 174.600 -0.067 0.000 0.998 140 S CA 0.614 58.816 58.200 0.004 0.000 0.957 140 S CB -0.589 62.625 63.200 0.024 0.000 0.764 140 S HN 0.403 nan 8.310 nan 0.000 0.514 141 A N 0.835 123.503 122.820 -0.254 0.000 1.978 141 A HA -0.051 4.273 4.320 0.006 0.000 0.220 141 A C 1.742 179.025 177.584 -0.502 0.000 1.170 141 A CA 1.275 53.060 52.037 -0.419 0.000 0.636 141 A CB -1.106 17.486 19.000 -0.680 0.000 0.810 141 A HN 0.657 nan 8.150 nan 0.000 0.448 142 Y N -0.196 119.973 120.300 -0.218 0.000 2.632 142 Y HA 0.081 4.635 4.550 0.005 0.000 0.301 142 Y C 1.818 177.648 175.900 -0.117 0.000 1.172 142 Y CA 0.403 58.420 58.100 -0.137 0.000 1.328 142 Y CB -0.341 38.070 38.460 -0.082 0.000 1.016 142 Y HN 0.224 nan 8.280 nan 0.000 0.529 143 L N -0.856 120.341 121.223 -0.044 0.000 2.156 143 L HA -0.118 4.226 4.340 0.006 0.000 0.208 143 L C 1.941 178.750 176.870 -0.101 0.000 1.095 143 L CA 1.170 55.996 54.840 -0.024 0.000 0.770 143 L CB -0.239 41.839 42.059 0.032 0.000 0.914 143 L HN 0.275 nan 8.230 nan 0.000 0.439 144 V N -5.074 114.665 119.914 -0.292 0.000 3.612 144 V HA 0.480 4.604 4.120 0.006 0.000 0.268 144 V C 0.689 176.608 176.094 -0.293 0.000 1.365 144 V CA 0.001 62.092 62.300 -0.349 0.000 1.044 144 V CB 0.109 31.458 31.823 -0.789 0.000 0.820 144 V HN 0.093 nan 8.190 nan 0.000 0.444 145 A N 1.415 124.043 122.820 -0.319 0.000 2.337 145 A HA 0.687 5.011 4.320 0.006 0.000 0.329 145 A C 0.874 178.403 177.584 -0.091 0.000 1.146 145 A CA 0.109 52.008 52.037 -0.231 0.000 0.800 145 A CB 1.213 20.001 19.000 -0.353 0.000 1.220 145 A HN 0.532 nan 8.150 nan 0.000 0.472 146 E N 1.348 121.553 120.200 0.008 0.000 2.299 146 E HA 0.079 4.433 4.350 0.006 0.000 0.193 146 E C 0.421 177.108 176.600 0.144 0.000 0.998 146 E CA 0.633 57.084 56.400 0.085 0.000 0.851 146 E CB 0.207 29.944 29.700 0.061 0.000 0.795 146 E HN 0.474 nan 8.360 nan 0.000 0.492 147 K N 0.560 121.028 120.400 0.113 0.000 2.523 147 K HA 0.420 4.743 4.320 0.006 0.000 0.257 147 K C -1.960 174.769 176.600 0.215 0.000 0.932 147 K CA -0.721 55.658 56.287 0.155 0.000 0.812 147 K CB 2.719 35.192 32.500 -0.046 0.000 1.326 147 K HN -0.036 nan 8.250 nan 0.000 0.433 148 V N 2.256 122.333 119.914 0.271 0.000 2.656 148 V HA 0.476 4.600 4.120 0.006 0.000 0.307 148 V C -0.803 175.597 176.094 0.509 0.000 1.051 148 V CA -0.671 61.820 62.300 0.318 0.000 0.893 148 V CB 2.109 34.043 31.823 0.184 0.000 0.999 148 V HN 0.881 nan 8.190 nan 0.000 0.426 149 T N 3.703 118.538 114.554 0.468 0.000 2.807 149 T HA 0.647 5.001 4.350 0.006 0.000 0.279 149 T C -0.651 174.285 174.700 0.395 0.000 0.993 149 T CA -0.450 61.919 62.100 0.449 0.000 0.970 149 T CB 1.758 70.857 68.868 0.385 0.000 0.950 149 T HN 0.352 nan 8.240 nan 0.000 0.441 150 V N 4.640 124.823 119.914 0.447 0.000 2.407 150 V HA 0.490 4.613 4.120 0.006 0.000 0.291 150 V C -0.385 175.825 176.094 0.193 0.000 1.018 150 V CA -0.739 61.694 62.300 0.221 0.000 0.842 150 V CB 1.276 33.100 31.823 0.001 0.000 0.996 150 V HN 0.802 nan 8.190 nan 0.000 0.426 151 I N 3.943 124.587 120.570 0.123 0.000 2.377 151 I HA 0.622 4.796 4.170 0.006 0.000 0.293 151 I C 0.091 176.248 176.117 0.067 0.000 0.987 151 I CA -0.023 61.344 61.300 0.111 0.000 1.185 151 I CB 2.105 40.158 38.000 0.088 0.000 1.341 151 I HN 0.611 nan 8.210 nan 0.000 0.455 152 T N 4.861 119.467 114.554 0.086 0.000 2.894 152 T HA 0.559 4.912 4.350 0.006 0.000 0.309 152 T C -1.399 173.356 174.700 0.092 0.000 1.208 152 T CA -0.675 61.461 62.100 0.059 0.000 1.016 152 T CB 1.543 70.428 68.868 0.029 0.000 1.192 152 T HN 0.483 nan 8.240 nan 0.000 0.491 153 K N 2.362 122.802 120.400 0.066 0.000 2.565 153 K HA 0.515 4.839 4.320 0.006 0.000 0.249 153 K C -1.745 174.905 176.600 0.083 0.000 0.958 153 K CA -0.625 55.706 56.287 0.073 0.000 0.806 153 K CB 0.973 33.485 32.500 0.020 0.000 1.194 153 K HN 0.784 nan 8.250 nan 0.000 0.434 154 H N 2.586 121.672 119.070 0.028 0.000 2.573 154 H HA 0.441 5.000 4.556 0.006 0.000 0.351 154 H C 0.552 175.887 175.328 0.013 0.000 1.163 154 H CA -0.494 55.560 56.048 0.010 0.000 1.205 154 H CB 1.330 31.101 29.762 0.015 0.000 1.605 154 H HN 0.654 nan 8.280 nan 0.000 0.525 155 N N 1.746 120.319 118.700 -0.213 0.000 2.205 155 N HA -0.146 4.598 4.740 0.006 0.000 0.186 155 N C 0.149 175.743 175.510 0.140 0.000 1.015 155 N CA 1.241 54.264 53.050 -0.044 0.000 0.862 155 N CB 0.054 38.463 38.487 -0.129 0.000 0.986 155 N HN 0.656 nan 8.380 nan 0.000 0.429 156 D N -0.110 120.545 120.400 0.425 0.000 2.328 156 D HA 0.074 4.718 4.640 0.006 0.000 0.226 156 D C -0.076 176.319 176.300 0.158 0.000 1.066 156 D CA 0.463 54.614 54.000 0.252 0.000 0.861 156 D CB 0.296 41.219 40.800 0.206 0.000 0.912 156 D HN 0.194 nan 8.370 nan 0.000 0.521 157 D N -0.577 119.931 120.400 0.180 0.000 2.759 157 D HA 0.184 4.828 4.640 0.006 0.000 0.321 157 D C -0.579 175.807 176.300 0.143 0.000 1.267 157 D CA -0.504 53.596 54.000 0.167 0.000 0.933 157 D CB 1.298 42.216 40.800 0.198 0.000 1.431 157 D HN -0.239 nan 8.370 nan 0.000 0.504 158 E N -0.084 120.190 120.200 0.123 0.000 2.322 158 E HA 0.251 4.605 4.350 0.006 0.000 0.257 158 E C -0.335 176.149 176.600 -0.194 0.000 1.155 158 E CA -0.565 55.779 56.400 -0.093 0.000 0.936 158 E CB 0.835 30.369 29.700 -0.278 0.000 1.130 158 E HN 0.216 nan 8.360 nan 0.000 0.465 159 Q N 0.980 120.619 119.800 -0.268 0.000 2.288 159 Q HA 0.175 4.519 4.340 0.006 0.000 0.258 159 Q C -1.674 174.099 176.000 -0.378 0.000 0.957 159 Q CA -0.037 55.657 55.803 -0.180 0.000 0.919 159 Q CB 0.411 29.092 28.738 -0.095 0.000 1.185 159 Q HN 0.369 nan 8.270 nan 0.000 0.408 160 Y N 0.982 121.315 120.300 0.055 0.000 2.524 160 Y HA 0.669 5.223 4.550 0.006 0.000 0.344 160 Y C -0.307 175.654 175.900 0.101 0.000 1.012 160 Y CA -0.922 57.225 58.100 0.078 0.000 1.068 160 Y CB 2.279 40.788 38.460 0.082 0.000 1.249 160 Y HN 0.676 nan 8.280 nan 0.000 0.468 161 A N 2.303 125.300 122.820 0.295 0.000 2.318 161 A HA 0.538 4.862 4.320 0.006 0.000 0.317 161 A C -1.814 175.973 177.584 0.337 0.000 1.159 161 A CA -0.559 51.635 52.037 0.261 0.000 0.799 161 A CB 0.320 19.430 19.000 0.184 0.000 1.194 161 A HN 0.854 nan 8.150 nan 0.000 0.479 162 W N 2.159 123.539 121.300 0.134 0.000 2.570 162 W HA 0.678 5.343 4.660 0.007 0.000 0.337 162 W C -0.301 176.322 176.519 0.173 0.000 1.067 162 W CA -0.230 57.199 57.345 0.139 0.000 1.229 162 W CB 1.028 30.501 29.460 0.022 0.000 1.355 162 W HN 0.769 nan 8.180 nan 0.000 0.555 163 E N 3.522 123.524 120.200 -0.331 0.000 2.372 163 E HA 0.480 4.834 4.350 0.006 0.000 0.279 163 E C -1.858 174.359 176.600 -0.637 0.000 0.946 163 E CA -0.657 55.587 56.400 -0.260 0.000 0.769 163 E CB 2.134 31.820 29.700 -0.024 0.000 1.230 163 E HN 0.279 nan 8.360 nan 0.000 0.442 164 S N 1.367 116.884 115.700 -0.305 0.000 2.543 164 S HA 0.364 4.837 4.470 0.006 0.000 0.273 164 S C -0.973 173.784 174.600 0.261 0.000 1.152 164 S CA -0.516 57.663 58.200 -0.036 0.000 0.910 164 S CB 1.715 64.979 63.200 0.106 0.000 1.105 164 S HN 0.334 nan 8.310 nan 0.000 0.465 165 S N 2.720 118.534 115.700 0.189 0.000 2.561 165 S HA 0.641 5.115 4.470 0.006 0.000 0.245 165 S C 0.737 175.431 174.600 0.157 0.000 1.001 165 S CA 0.265 58.592 58.200 0.212 0.000 1.002 165 S CB -0.267 62.991 63.200 0.097 0.000 0.805 165 S HN 1.568 nan 8.310 nan 0.000 0.458 166 A N 1.016 123.913 122.820 0.129 0.000 5.818 166 A HA 0.142 4.466 4.320 0.006 0.000 0.265 166 A C 1.375 179.015 177.584 0.093 0.000 2.155 166 A CA 0.438 52.471 52.037 -0.008 0.000 0.711 166 A CB -1.787 17.081 19.000 -0.220 0.000 1.085 166 A HN 1.751 nan 8.150 nan 0.000 0.357 167 G N -2.361 106.457 108.800 0.029 0.000 2.184 167 G HA2 0.352 4.315 3.960 0.006 0.000 0.264 167 G HA3 0.352 4.315 3.960 0.006 0.000 0.264 167 G C 1.381 176.342 174.900 0.103 0.000 0.975 167 G CA 1.069 46.199 45.100 0.050 0.000 0.642 167 G HN 3.200 nan 8.290 nan 0.000 0.536 168 G N -2.021 106.906 108.800 0.211 0.000 2.195 168 G HA2 0.208 4.172 3.960 0.006 0.000 0.224 168 G HA3 0.208 4.172 3.960 0.006 0.000 0.224 168 G C 0.564 175.703 174.900 0.398 0.000 0.990 168 G CA 1.346 46.639 45.100 0.323 0.000 0.639 168 G HN 2.524 nan 8.290 nan 0.000 0.514 169 S N -0.514 115.361 115.700 0.292 0.000 2.661 169 S HA 0.947 5.421 4.470 0.006 0.000 0.285 169 S C -0.662 173.914 174.600 -0.040 0.000 1.138 169 S CA -0.276 57.912 58.200 -0.020 0.000 0.855 169 S CB 2.654 65.799 63.200 -0.091 0.000 1.136 169 S HN 1.724 nan 8.310 nan 0.000 0.484 170 F N -1.429 118.286 119.950 -0.392 0.000 2.662 170 F HA 0.861 5.391 4.527 0.005 0.000 0.312 170 F C -0.653 174.969 175.800 -0.296 0.000 1.113 170 F CA -0.722 56.972 58.000 -0.509 0.000 0.951 170 F CB 1.284 39.712 39.000 -0.954 0.000 1.344 170 F HN 0.824 nan 8.300 nan 0.000 0.462 171 T N -0.446 114.029 114.554 -0.132 0.000 2.908 171 T HA 0.845 5.198 4.350 0.006 0.000 0.290 171 T C -1.381 173.404 174.700 0.141 0.000 1.034 171 T CA -0.842 61.257 62.100 -0.003 0.000 1.010 171 T CB 1.749 70.595 68.868 -0.036 0.000 1.068 171 T HN 0.762 nan 8.240 nan 0.000 0.481 172 V N 2.406 122.495 119.914 0.291 0.000 2.709 172 V HA 0.822 4.946 4.120 0.006 0.000 0.308 172 V C -0.334 175.929 176.094 0.282 0.000 1.062 172 V CA -1.025 61.471 62.300 0.328 0.000 0.901 172 V CB 1.870 33.914 31.823 0.368 0.000 1.003 172 V HN 1.199 nan 8.190 nan 0.000 0.425 173 R N 1.058 121.733 120.500 0.291 0.000 2.710 173 R HA 0.605 4.949 4.340 0.006 0.000 0.270 173 R C -0.976 175.488 176.300 0.275 0.000 1.021 173 R CA -0.690 55.555 56.100 0.242 0.000 0.889 173 R CB 1.583 31.966 30.300 0.137 0.000 1.243 173 R HN 0.465 nan 8.270 nan 0.000 0.464 174 T N 1.458 116.111 114.554 0.165 0.000 2.916 174 T HA -0.004 4.350 4.350 0.006 0.000 0.303 174 T C -0.418 174.257 174.700 -0.041 0.000 1.025 174 T CA 0.495 62.551 62.100 -0.074 0.000 1.142 174 T CB 0.511 69.309 68.868 -0.116 0.000 0.947 174 T HN 0.479 nan 8.240 nan 0.000 0.544 175 D N 1.270 121.614 120.400 -0.094 0.000 2.249 175 D HA 0.244 4.888 4.640 0.006 0.000 0.246 175 D C 1.116 177.393 176.300 -0.038 0.000 1.114 175 D CA -0.426 53.559 54.000 -0.026 0.000 0.854 175 D CB 0.919 41.717 40.800 -0.003 0.000 1.132 175 D HN 0.530 nan 8.370 nan 0.000 0.461 176 T N 0.367 114.914 114.554 -0.011 0.000 3.105 176 T HA 0.369 4.723 4.350 0.006 0.000 0.253 176 T C 1.064 175.762 174.700 -0.003 0.000 1.047 176 T CA -0.363 61.731 62.100 -0.011 0.000 0.944 176 T CB 0.152 69.018 68.868 -0.003 0.000 1.016 176 T HN 0.270 nan 8.240 nan 0.000 0.544 177 G N 1.131 109.933 108.800 0.003 0.000 2.553 177 G HA2 0.405 4.369 3.960 0.006 0.000 0.278 177 G HA3 0.405 4.369 3.960 0.006 0.000 0.278 177 G C -0.395 174.505 174.900 0.000 0.000 1.349 177 G CA -0.766 44.338 45.100 0.008 0.000 1.037 177 G HN 0.434 nan 8.290 nan 0.000 0.508 178 E N 0.353 120.554 120.200 0.001 0.000 2.558 178 E HA 0.150 4.504 4.350 0.006 0.000 0.255 178 E C -2.084 174.512 176.600 -0.007 0.000 0.968 178 E CA -0.731 55.667 56.400 -0.004 0.000 0.939 178 E CB 0.258 29.954 29.700 -0.006 0.000 0.921 178 E HN 0.049 nan 8.360 nan 0.000 0.477 179 P HA 0.045 nan 4.420 nan 0.000 0.268 179 P C -0.842 176.452 177.300 -0.011 0.000 1.205 179 P CA 0.478 63.570 63.100 -0.013 0.000 0.771 179 P CB 0.614 32.306 31.700 -0.014 0.000 0.858 180 M N 1.395 120.987 119.600 -0.012 0.000 2.404 180 M HA 0.354 4.838 4.480 0.006 0.000 0.338 180 M C 1.607 177.897 176.300 -0.017 0.000 1.150 180 M CA -0.326 54.967 55.300 -0.013 0.000 1.016 180 M CB 1.914 34.507 32.600 -0.013 0.000 1.672 180 M HN 0.409 nan 8.290 nan 0.000 0.448 181 G N 1.403 110.191 108.800 -0.019 0.000 2.403 181 G HA2 -0.011 3.952 3.960 0.006 0.000 0.216 181 G HA3 -0.011 3.952 3.960 0.006 0.000 0.216 181 G C 0.496 175.375 174.900 -0.036 0.000 1.154 181 G CA 0.496 45.581 45.100 -0.024 0.000 0.784 181 G HN 0.623 nan 8.290 nan 0.000 0.538 182 R N -1.919 118.552 120.500 -0.048 0.000 2.736 182 R HA 0.489 4.833 4.340 0.006 0.000 0.250 182 R C -0.532 175.722 176.300 -0.077 0.000 1.098 182 R CA 0.280 56.341 56.100 -0.066 0.000 0.978 182 R CB 0.495 30.738 30.300 -0.096 0.000 1.263 182 R HN 0.785 nan 8.270 nan 0.000 0.460 183 G N 0.864 109.624 108.800 -0.068 0.000 2.293 183 G HA2 0.071 4.035 3.960 0.006 0.000 0.282 183 G HA3 0.071 4.035 3.960 0.006 0.000 0.282 183 G C -1.563 173.308 174.900 -0.048 0.000 1.299 183 G CA -0.412 44.642 45.100 -0.077 0.000 1.018 183 G HN 0.553 nan 8.290 nan 0.000 0.478 184 T N 0.339 114.861 114.554 -0.055 0.000 2.916 184 T HA 0.632 4.985 4.350 0.006 0.000 0.298 184 T C -0.647 174.036 174.700 -0.028 0.000 1.031 184 T CA -0.549 61.526 62.100 -0.042 0.000 0.993 184 T CB 1.947 70.772 68.868 -0.071 0.000 1.045 184 T HN 0.713 nan 8.240 nan 0.000 0.454 185 K N 2.580 122.976 120.400 -0.007 0.000 2.413 185 K HA 0.683 5.007 4.320 0.006 0.000 0.257 185 K C -1.430 175.188 176.600 0.029 0.000 0.946 185 K CA -0.618 55.673 56.287 0.007 0.000 0.823 185 K CB 1.148 33.654 32.500 0.010 0.000 1.109 185 K HN 0.354 nan 8.250 nan 0.000 0.427 186 V N 6.446 126.381 119.914 0.035 0.000 2.384 186 V HA 0.403 4.527 4.120 0.006 0.000 0.287 186 V C -0.228 175.893 176.094 0.045 0.000 1.020 186 V CA -0.736 61.608 62.300 0.072 0.000 0.850 186 V CB 1.275 33.155 31.823 0.094 0.000 0.987 186 V HN 0.709 nan 8.190 nan 0.000 0.436 187 I N 6.196 126.792 120.570 0.044 0.000 2.330 187 I HA 0.391 4.565 4.170 0.006 0.000 0.289 187 I C -0.466 175.568 176.117 -0.138 0.000 1.001 187 I CA -0.313 60.941 61.300 -0.076 0.000 1.193 187 I CB 1.255 39.188 38.000 -0.112 0.000 1.345 187 I HN 0.350 nan 8.210 nan 0.000 0.461 188 L N 6.759 127.876 121.223 -0.176 0.000 2.255 188 L HA 0.339 4.682 4.340 0.006 0.000 0.289 188 L C -0.519 176.211 176.870 -0.233 0.000 1.046 188 L CA -0.657 54.078 54.840 -0.176 0.000 0.816 188 L CB 0.210 42.155 42.059 -0.190 0.000 1.197 188 L HN 0.536 nan 8.230 nan 0.000 0.427 189 H N 3.953 122.990 119.070 -0.055 0.000 2.911 189 H HA 0.319 4.878 4.556 0.004 0.000 0.273 189 H C -0.130 175.165 175.328 -0.055 0.000 1.157 189 H CA -0.311 55.721 56.048 -0.027 0.000 1.402 189 H CB 0.339 30.101 29.762 0.001 0.000 1.463 189 H HN 0.409 nan 8.280 nan 0.000 0.475 190 L N 2.778 124.007 121.223 0.010 0.000 2.439 190 L HA 0.117 4.461 4.340 0.006 0.000 0.269 190 L C 0.693 177.571 176.870 0.013 0.000 1.179 190 L CA -0.241 54.586 54.840 -0.023 0.000 0.828 190 L CB 0.503 42.556 42.059 -0.010 0.000 1.106 190 L HN 0.532 nan 8.230 nan 0.000 0.467 191 K N 1.309 121.707 120.400 -0.004 0.000 2.319 191 K HA -0.037 4.287 4.320 0.006 0.000 0.265 191 K C 0.966 177.584 176.600 0.030 0.000 1.000 191 K CA -0.104 56.195 56.287 0.019 0.000 0.943 191 K CB 0.639 33.148 32.500 0.015 0.000 0.950 191 K HN 0.533 nan 8.250 nan 0.000 0.485 192 E N 1.287 121.508 120.200 0.034 0.000 2.130 192 E HA -0.240 4.114 4.350 0.006 0.000 0.196 192 E C 0.217 176.837 176.600 0.034 0.000 0.998 192 E CA 1.394 57.814 56.400 0.033 0.000 0.806 192 E CB 0.216 29.936 29.700 0.032 0.000 0.738 192 E HN 0.446 nan 8.360 nan 0.000 0.459 193 D N -0.219 120.205 120.400 0.041 0.000 2.325 193 D HA -0.002 4.642 4.640 0.006 0.000 0.225 193 D C 0.428 176.758 176.300 0.050 0.000 1.096 193 D CA 0.274 54.300 54.000 0.043 0.000 0.844 193 D CB 0.504 41.337 40.800 0.055 0.000 0.925 193 D HN 0.116 nan 8.370 nan 0.000 0.513 194 Q N -0.426 119.410 119.800 0.061 0.000 2.157 194 Q HA 0.065 4.409 4.340 0.006 0.000 0.229 194 Q C 1.274 177.333 176.000 0.099 0.000 0.827 194 Q CA 0.132 56.004 55.803 0.115 0.000 1.055 194 Q CB 0.448 29.270 28.738 0.140 0.000 1.157 194 Q HN 0.237 nan 8.270 nan 0.000 0.482 195 T N -2.524 112.048 114.554 0.030 0.000 3.163 195 T HA -0.094 4.260 4.350 0.006 0.000 0.260 195 T C 1.404 176.079 174.700 -0.042 0.000 1.156 195 T CA 0.752 62.864 62.100 0.020 0.000 1.072 195 T CB -0.017 68.860 68.868 0.016 0.000 0.937 195 T HN 0.485 nan 8.240 nan 0.000 0.528 196 E N 0.280 120.381 120.200 -0.166 0.000 2.265 196 E HA -0.208 4.145 4.350 0.006 0.000 0.196 196 E C 0.858 177.251 176.600 -0.344 0.000 0.996 196 E CA 0.898 57.126 56.400 -0.287 0.000 0.832 196 E CB -0.751 28.694 29.700 -0.427 0.000 0.756 196 E HN 0.660 nan 8.360 nan 0.000 0.491 197 Y N 0.803 121.150 120.300 0.078 0.000 2.553 197 Y HA 0.151 4.704 4.550 0.005 0.000 0.303 197 Y C 1.488 177.446 175.900 0.097 0.000 1.194 197 Y CA 0.394 58.570 58.100 0.126 0.000 1.305 197 Y CB 0.075 38.664 38.460 0.214 0.000 1.045 197 Y HN 0.054 nan 8.280 nan 0.000 0.514 198 L N -0.758 120.536 121.223 0.117 0.000 2.693 198 L HA 0.161 4.505 4.340 0.006 0.000 0.235 198 L C 0.304 177.209 176.870 0.059 0.000 1.127 198 L CA 0.003 54.898 54.840 0.092 0.000 0.914 198 L CB 0.187 42.285 42.059 0.063 0.000 1.193 198 L HN -0.050 nan 8.230 nan 0.000 0.502 199 E N 1.272 121.491 120.200 0.031 0.000 2.259 199 E HA -0.013 4.341 4.350 0.006 0.000 0.281 199 E C 0.606 177.226 176.600 0.034 0.000 1.037 199 E CA 0.019 56.429 56.400 0.016 0.000 0.854 199 E CB 1.776 31.465 29.700 -0.018 0.000 1.051 199 E HN 0.171 nan 8.360 nan 0.000 0.409 200 E N 4.074 124.295 120.200 0.035 0.000 2.097 200 E HA -0.285 4.069 4.350 0.006 0.000 0.196 200 E C 1.830 178.450 176.600 0.034 0.000 1.000 200 E CA 1.321 57.745 56.400 0.039 0.000 0.804 200 E CB 0.150 29.867 29.700 0.029 0.000 0.740 200 E HN 0.405 nan 8.360 nan 0.000 0.454 201 R N 0.138 120.651 120.500 0.022 0.000 2.096 201 R HA -0.177 4.167 4.340 0.006 0.000 0.235 201 R C 2.457 178.772 176.300 0.026 0.000 1.127 201 R CA 1.645 57.757 56.100 0.019 0.000 0.968 201 R CB -0.131 30.174 30.300 0.009 0.000 0.861 201 R HN -0.032 nan 8.270 nan 0.000 0.440 202 R N 0.921 121.433 120.500 0.020 0.000 2.073 202 R HA 0.034 4.378 4.340 0.006 0.000 0.229 202 R C 2.014 178.364 176.300 0.083 0.000 1.120 202 R CA 1.625 57.741 56.100 0.025 0.000 0.967 202 R CB -0.555 29.719 30.300 -0.045 0.000 0.862 202 R HN 0.355 nan 8.270 nan 0.000 0.436 203 I N 0.695 121.323 120.570 0.097 0.000 2.252 203 I HA -0.265 3.909 4.170 0.006 0.000 0.245 203 I C 2.049 178.219 176.117 0.089 0.000 1.102 203 I CA 1.388 62.762 61.300 0.124 0.000 1.385 203 I CB -0.258 37.816 38.000 0.124 0.000 1.064 203 I HN 0.153 nan 8.210 nan 0.000 0.414 204 K N 0.596 121.036 120.400 0.067 0.000 2.026 204 K HA -0.253 4.070 4.320 0.006 0.000 0.208 204 K C 2.051 178.688 176.600 0.061 0.000 1.048 204 K CA 1.579 57.898 56.287 0.055 0.000 0.929 204 K CB -0.345 32.178 32.500 0.038 0.000 0.713 204 K HN 0.365 nan 8.250 nan 0.000 0.439 205 E N 1.171 121.409 120.200 0.063 0.000 2.118 205 E HA -0.202 4.152 4.350 0.006 0.000 0.195 205 E C 1.994 178.653 176.600 0.098 0.000 0.992 205 E CA 1.079 57.520 56.400 0.069 0.000 0.804 205 E CB -0.023 29.715 29.700 0.063 0.000 0.741 205 E HN 0.281 nan 8.360 nan 0.000 0.458 206 I N 0.145 120.786 120.570 0.117 0.000 2.353 206 I HA -0.210 3.964 4.170 0.006 0.000 0.248 206 I C 2.361 178.561 176.117 0.137 0.000 1.119 206 I CA 0.348 61.739 61.300 0.152 0.000 1.417 206 I CB -0.012 38.057 38.000 0.115 0.000 1.078 206 I HN 0.029 nan 8.210 nan 0.000 0.421 207 V N 1.258 121.228 119.914 0.093 0.000 2.295 207 V HA -0.328 3.796 4.120 0.006 0.000 0.246 207 V C 2.542 178.704 176.094 0.113 0.000 1.049 207 V CA 2.227 64.579 62.300 0.086 0.000 1.024 207 V CB -0.638 31.227 31.823 0.071 0.000 0.648 207 V HN 0.409 nan 8.190 nan 0.000 0.447 208 K N 0.632 121.090 120.400 0.097 0.000 2.103 208 K HA -0.257 4.067 4.320 0.006 0.000 0.207 208 K C 2.081 178.749 176.600 0.114 0.000 1.048 208 K CA 1.935 58.279 56.287 0.095 0.000 0.930 208 K CB -0.185 32.352 32.500 0.062 0.000 0.716 208 K HN 0.305 nan 8.250 nan 0.000 0.444 209 K N -0.409 120.045 120.400 0.091 0.000 2.116 209 K HA -0.051 4.273 4.320 0.006 0.000 0.203 209 K C 0.840 177.335 176.600 -0.176 0.000 1.052 209 K CA 1.647 57.930 56.287 -0.007 0.000 0.952 209 K CB -0.002 32.488 32.500 -0.015 0.000 0.729 209 K HN 0.394 nan 8.250 nan 0.000 0.446 210 H N -1.653 117.427 119.070 0.018 0.000 2.755 210 H HA 0.382 4.942 4.556 0.007 0.000 0.273 210 H C 0.105 175.375 175.328 -0.097 0.000 1.055 210 H CA 0.306 56.302 56.048 -0.086 0.000 1.191 210 H CB 1.073 30.776 29.762 -0.099 0.000 1.536 210 H HN 0.062 nan 8.280 nan 0.000 0.529 211 S N -0.576 115.210 115.700 0.143 0.000 2.800 211 S HA -0.058 4.415 4.470 0.006 0.000 0.266 211 S C 1.249 176.040 174.600 0.317 0.000 1.029 211 S CA -0.294 58.019 58.200 0.187 0.000 1.302 211 S CB 0.460 63.723 63.200 0.105 0.000 1.212 211 S HN 0.495 nan 8.310 nan 0.000 0.683 212 Q N 0.580 120.594 119.800 0.355 0.000 2.518 212 Q HA 0.128 4.471 4.340 0.006 0.000 0.217 212 Q C 0.210 176.238 176.000 0.047 0.000 0.974 212 Q CA 0.830 56.734 55.803 0.168 0.000 0.971 212 Q CB -0.815 27.960 28.738 0.062 0.000 0.988 212 Q HN 0.440 nan 8.270 nan 0.000 0.536 213 F N 0.188 120.140 119.950 0.002 0.000 2.695 213 F HA 0.299 4.829 4.527 0.006 0.000 0.303 213 F C 0.518 176.318 175.800 0.001 0.000 1.091 213 F CA -0.632 57.366 58.000 -0.003 0.000 1.300 213 F CB 0.522 39.524 39.000 0.004 0.000 1.071 213 F HN 0.102 nan 8.300 nan 0.000 0.578 214 I N 0.386 121.076 120.570 0.201 0.000 2.365 214 I HA 0.204 4.377 4.170 0.006 0.000 0.291 214 I C 1.447 177.586 176.117 0.037 0.000 1.004 214 I CA -0.057 61.330 61.300 0.145 0.000 1.311 214 I CB 0.868 38.974 38.000 0.178 0.000 1.401 214 I HN 0.091 nan 8.210 nan 0.000 0.491 215 G N 6.290 115.041 108.800 -0.082 0.000 3.374 215 G HA2 0.128 4.092 3.960 0.006 0.000 0.252 215 G HA3 0.128 4.092 3.960 0.006 0.000 0.252 215 G C -0.272 174.182 174.900 -0.743 0.000 1.326 215 G CA 0.218 45.100 45.100 -0.363 0.000 1.133 215 G HN 0.486 nan 8.290 nan 0.000 0.528 216 Y N -0.868 119.453 120.300 0.035 0.000 2.562 216 Y HA 0.422 4.976 4.550 0.007 0.000 0.345 216 Y C -2.225 173.710 175.900 0.058 0.000 1.045 216 Y CA -2.620 55.506 58.100 0.044 0.000 1.028 216 Y CB 2.008 40.495 38.460 0.045 0.000 1.297 216 Y HN -0.110 nan 8.280 nan 0.000 0.463 217 P HA 0.304 nan 4.420 nan 0.000 0.276 217 P C -0.755 176.648 177.300 0.173 0.000 1.230 217 P CA 0.290 63.484 63.100 0.156 0.000 0.776 217 P CB 0.973 32.754 31.700 0.134 0.000 0.888 218 I N 2.505 123.148 120.570 0.122 0.000 2.382 218 I HA 0.228 4.401 4.170 0.006 0.000 0.285 218 I C 0.054 176.221 176.117 0.085 0.000 1.007 218 I CA -0.202 61.169 61.300 0.119 0.000 1.142 218 I CB 1.655 39.718 38.000 0.105 0.000 1.289 218 I HN 0.153 nan 8.210 nan 0.000 0.453 219 T N 6.830 121.444 114.554 0.099 0.000 2.807 219 T HA 0.429 4.783 4.350 0.006 0.000 0.279 219 T C -0.547 174.224 174.700 0.118 0.000 0.993 219 T CA -0.427 61.700 62.100 0.045 0.000 0.970 219 T CB 1.719 70.582 68.868 -0.009 0.000 0.950 219 T HN 0.221 nan 8.240 nan 0.000 0.441 220 L N 4.104 125.353 121.223 0.044 0.000 2.276 220 L HA 0.578 4.922 4.340 0.006 0.000 0.286 220 L C -1.195 175.687 176.870 0.021 0.000 1.061 220 L CA -0.512 54.389 54.840 0.103 0.000 0.807 220 L CB -0.132 41.962 42.059 0.059 0.000 1.177 220 L HN 0.548 nan 8.230 nan 0.000 0.429 221 F N 4.906 124.862 119.950 0.010 0.000 2.424 221 F HA 0.369 4.900 4.527 0.008 0.000 0.356 221 F C 0.293 176.101 175.800 0.012 0.000 1.110 221 F CA -0.440 57.563 58.000 0.005 0.000 1.161 221 F CB 1.221 40.223 39.000 0.004 0.000 1.115 221 F HN 0.182 nan 8.300 nan 0.000 0.507 222 V N 4.271 124.218 119.914 0.055 0.000 2.498 222 V HA 0.096 4.219 4.120 0.006 0.000 0.279 222 V C 0.228 176.368 176.094 0.077 0.000 1.048 222 V CA -0.903 61.427 62.300 0.051 0.000 0.967 222 V CB 0.924 32.747 31.823 -0.000 0.000 0.988 222 V HN 0.649 nan 8.190 nan 0.000 0.473 223 E N 3.820 124.063 120.200 0.072 0.000 2.354 223 E HA 0.229 4.583 4.350 0.006 0.000 0.269 223 E C -0.296 176.331 176.600 0.045 0.000 1.036 223 E CA -0.377 56.063 56.400 0.066 0.000 0.876 223 E CB 1.214 30.948 29.700 0.056 0.000 1.009 223 E HN 0.541 nan 8.360 nan 0.000 0.416 224 K N 0.000 120.427 120.400 0.045 0.000 2.780 224 K HA 0.000 4.324 4.320 0.006 0.000 0.191 224 K CA 0.000 56.306 56.287 0.032 0.000 0.838 224 K CB 0.000 32.520 32.500 0.034 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543