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 1x78_1_B DATA FIRST_RESID 263 DATA SEQUENCE LSPEQLVLTL LEAEPPHVLI SRPSAPFTEA SMMMSLTKLA DKELVHMISW DATA SEQUENCE AKKIPGFVEL SLFDQVRLLE SCWMEVLMMG LMWRSIDHPG KLIFAPDLVL DATA SEQUENCE DRDEGKCVEG ILEIFDMLLA TTSRFRELKL QHKEYLCVKA MILLNSSMXX DATA SEQUENCE XXXXXXXXDS SRKLAHLLNA VTDALVWVIA KSGISSQQQS MRLANLLMLL DATA SEQUENCE SHVRHASNKG MEHLLNMKCK NVVPVYDLLL EMLNAHVL 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 263 L HA 0.000 nan 4.340 nan 0.000 0.249 263 L C 0.000 176.801 176.870 -0.115 0.000 1.165 263 L CA 0.000 54.793 54.840 -0.078 0.000 0.813 263 L CB 0.000 42.013 42.059 -0.077 0.000 0.961 264 S N 3.852 119.464 115.700 -0.147 0.000 2.589 264 S HA 0.504 4.971 4.470 -0.005 0.000 0.265 264 S C -1.889 172.521 174.600 -0.315 0.000 1.342 264 S CA -0.421 57.648 58.200 -0.219 0.000 1.005 264 S CB 0.739 63.794 63.200 -0.241 0.000 0.909 264 S HN 0.571 nan 8.310 nan 0.000 0.555 265 P HA -0.090 nan 4.420 nan 0.000 0.215 265 P C 1.483 178.373 177.300 -0.684 0.000 1.153 265 P CA 1.320 64.118 63.100 -0.505 0.000 0.853 265 P CB 0.013 31.381 31.700 -0.553 0.000 0.788 266 E N -0.097 119.427 120.200 -1.127 0.000 2.058 266 E HA -0.258 4.089 4.350 -0.005 0.000 0.194 266 E C 2.036 178.409 176.600 -0.378 0.000 0.997 266 E CA 1.217 57.044 56.400 -0.955 0.000 0.801 266 E CB -0.282 28.917 29.700 -0.835 0.000 0.746 266 E HN 0.277 nan 8.360 nan 0.000 0.450 267 Q N -0.096 119.524 119.800 -0.300 0.000 2.124 267 Q HA -0.176 4.161 4.340 -0.005 0.000 0.202 267 Q C 2.314 178.228 176.000 -0.143 0.000 0.977 267 Q CA 1.025 56.727 55.803 -0.168 0.000 0.850 267 Q CB -0.112 28.542 28.738 -0.139 0.000 0.901 267 Q HN 0.280 nan 8.270 nan 0.000 0.429 268 L N 0.172 121.289 121.223 -0.176 0.000 2.056 268 L HA -0.129 4.208 4.340 -0.005 0.000 0.207 268 L C 2.086 178.893 176.870 -0.105 0.000 1.078 268 L CA 1.407 56.166 54.840 -0.134 0.000 0.749 268 L CB -0.462 41.510 42.059 -0.145 0.000 0.901 268 L HN -0.027 nan 8.230 nan 0.000 0.433 269 V N -0.896 118.951 119.914 -0.112 0.000 2.358 269 V HA -0.236 3.881 4.120 -0.005 0.000 0.246 269 V C 2.489 178.570 176.094 -0.022 0.000 1.047 269 V CA 1.166 63.441 62.300 -0.043 0.000 1.035 269 V CB -0.544 31.304 31.823 0.040 0.000 0.658 269 V HN 0.325 nan 8.190 nan 0.000 0.452 270 L N 0.028 121.232 121.223 -0.030 0.000 2.083 270 L HA -0.128 4.209 4.340 -0.005 0.000 0.209 270 L C 2.560 179.428 176.870 -0.004 0.000 1.083 270 L CA 2.172 57.012 54.840 -0.001 0.000 0.752 270 L CB -1.461 40.591 42.059 -0.011 0.000 0.899 270 L HN 0.352 nan 8.230 nan 0.000 0.433 271 T N -0.579 113.958 114.554 -0.029 0.000 2.821 271 T HA -0.131 4.216 4.350 -0.005 0.000 0.267 271 T C 2.007 176.701 174.700 -0.011 0.000 1.046 271 T CA 1.041 63.125 62.100 -0.026 0.000 1.139 271 T CB -0.160 68.677 68.868 -0.052 0.000 0.871 271 T HN 0.215 nan 8.240 nan 0.000 0.454 272 L N 0.485 121.699 121.223 -0.015 0.000 2.141 272 L HA 0.058 4.396 4.340 -0.005 0.000 0.209 272 L C 2.425 179.332 176.870 0.061 0.000 1.094 272 L CA 0.706 55.559 54.840 0.023 0.000 0.763 272 L CB -0.519 41.538 42.059 -0.004 0.000 0.908 272 L HN 0.250 nan 8.230 nan 0.000 0.437 273 L N 0.187 121.430 121.223 0.033 0.000 2.017 273 L HA -0.254 4.083 4.340 -0.005 0.000 0.208 273 L C 2.655 179.583 176.870 0.098 0.000 1.073 273 L CA 1.731 56.612 54.840 0.068 0.000 0.745 273 L CB -0.169 41.935 42.059 0.075 0.000 0.894 273 L HN 0.357 nan 8.230 nan 0.000 0.432 274 E N -0.138 120.104 120.200 0.071 0.000 2.106 274 E HA -0.233 4.114 4.350 -0.005 0.000 0.192 274 E C 1.945 178.597 176.600 0.086 0.000 0.984 274 E CA 1.043 57.483 56.400 0.067 0.000 0.806 274 E CB -0.075 29.650 29.700 0.041 0.000 0.750 274 E HN 0.595 nan 8.360 nan 0.000 0.458 275 A N 1.170 124.052 122.820 0.103 0.000 2.121 275 A HA -0.079 4.238 4.320 -0.005 0.000 0.218 275 A C 0.914 178.674 177.584 0.294 0.000 1.154 275 A CA 0.325 52.460 52.037 0.164 0.000 0.679 275 A CB -0.223 18.843 19.000 0.110 0.000 0.795 275 A HN 0.188 nan 8.150 nan 0.000 0.458 276 E N 1.132 121.470 120.200 0.230 0.000 2.708 276 E HA 0.015 4.362 4.350 -0.005 0.000 0.260 276 E C -2.146 174.530 176.600 0.126 0.000 0.937 276 E CA -0.908 55.598 56.400 0.177 0.000 0.953 276 E CB 0.280 30.082 29.700 0.170 0.000 0.915 276 E HN 0.383 nan 8.360 nan 0.000 0.487 277 P HA 0.255 nan 4.420 nan 0.000 0.276 277 P C -2.429 174.861 177.300 -0.016 0.000 1.244 277 P CA -1.307 61.800 63.100 0.013 0.000 0.801 277 P CB 0.160 31.868 31.700 0.013 0.000 1.006 278 P HA 0.179 nan 4.420 nan 0.000 0.277 278 P C -0.322 176.991 177.300 0.022 0.000 1.240 278 P CA -0.148 62.897 63.100 -0.092 0.000 0.798 278 P CB 0.527 32.131 31.700 -0.160 0.000 0.979 279 H N -0.160 118.879 119.070 -0.050 0.000 2.848 279 H HA 0.140 4.693 4.556 -0.006 0.000 0.317 279 H C 0.068 175.404 175.328 0.014 0.000 1.046 279 H CA -0.861 55.179 56.048 -0.013 0.000 1.470 279 H CB 0.702 30.459 29.762 -0.008 0.000 1.483 279 H HN 0.116 nan 8.280 nan 0.000 0.548 280 V N 6.631 126.634 119.914 0.148 0.000 2.479 280 V HA -0.035 4.082 4.120 -0.005 0.000 0.281 280 V C 0.429 176.589 176.094 0.109 0.000 1.031 280 V CA -0.002 62.389 62.300 0.153 0.000 1.038 280 V CB 0.236 32.162 31.823 0.172 0.000 0.981 280 V HN 0.509 nan 8.190 nan 0.000 0.478 281 L N 6.898 128.182 121.223 0.102 0.000 2.260 281 L HA 0.540 4.877 4.340 -0.005 0.000 0.289 281 L C -0.340 176.571 176.870 0.069 0.000 1.057 281 L CA -0.171 54.715 54.840 0.077 0.000 0.811 281 L CB 0.972 43.071 42.059 0.066 0.000 1.184 281 L HN 0.533 nan 8.230 nan 0.000 0.429 282 I N 2.378 122.987 120.570 0.064 0.000 2.533 282 I HA 0.371 4.538 4.170 -0.005 0.000 0.290 282 I C -0.253 175.898 176.117 0.056 0.000 1.056 282 I CA 0.025 61.361 61.300 0.061 0.000 1.057 282 I CB 2.242 40.282 38.000 0.067 0.000 1.240 282 I HN 0.439 nan 8.210 nan 0.000 0.423 283 S N 6.659 122.387 115.700 0.047 0.000 2.499 283 S HA 0.447 4.914 4.470 -0.005 0.000 0.279 283 S C 0.012 174.637 174.600 0.041 0.000 1.219 283 S CA -0.662 57.559 58.200 0.036 0.000 1.062 283 S CB 0.400 63.612 63.200 0.021 0.000 0.978 283 S HN 0.721 nan 8.310 nan 0.000 0.489 284 R N 4.717 125.236 120.500 0.032 0.000 2.537 284 R HA 0.182 4.519 4.340 -0.005 0.000 0.280 284 R C -2.134 174.118 176.300 -0.081 0.000 1.058 284 R CA -1.210 54.897 56.100 0.011 0.000 1.057 284 R CB 0.135 30.421 30.300 -0.023 0.000 0.973 284 R HN 0.497 nan 8.270 nan 0.000 0.438 285 P HA -0.060 nan 4.420 nan 0.000 0.265 285 P C 0.365 177.549 177.300 -0.193 0.000 1.187 285 P CA 0.128 63.147 63.100 -0.136 0.000 0.766 285 P CB 0.750 32.376 31.700 -0.123 0.000 0.820 286 S N 2.155 117.785 115.700 -0.116 0.000 2.359 286 S HA -0.096 4.371 4.470 -0.005 0.000 0.224 286 S C 1.176 175.699 174.600 -0.129 0.000 1.035 286 S CA 0.856 58.994 58.200 -0.103 0.000 1.018 286 S CB -0.907 62.256 63.200 -0.062 0.000 0.876 286 S HN 0.776 nan 8.310 nan 0.000 0.448 287 A N 2.720 125.464 122.820 -0.127 0.000 2.271 287 A HA 0.652 4.969 4.320 -0.005 0.000 0.288 287 A C -2.529 174.940 177.584 -0.192 0.000 1.094 287 A CA -1.814 50.151 52.037 -0.119 0.000 0.828 287 A CB -0.473 18.486 19.000 -0.069 0.000 1.091 287 A HN 0.254 nan 8.150 nan 0.000 0.493 288 P HA 0.181 nan 4.420 nan 0.000 0.268 288 P C -0.614 176.632 177.300 -0.090 0.000 1.205 288 P CA 0.180 63.197 63.100 -0.139 0.000 0.771 288 P CB 0.076 31.753 31.700 -0.040 0.000 0.858 289 F N 1.151 121.102 119.950 0.001 0.000 2.628 289 F HA 0.120 4.644 4.527 -0.006 0.000 0.362 289 F C 1.635 177.432 175.800 -0.006 0.000 1.148 289 F CA 0.750 58.747 58.000 -0.004 0.000 1.352 289 F CB -0.305 38.693 39.000 -0.003 0.000 1.081 289 F HN 0.236 nan 8.300 nan 0.000 0.605 290 T N -1.396 113.294 114.554 0.227 0.000 2.930 290 T HA 0.299 4.646 4.350 -0.005 0.000 0.290 290 T C 0.817 175.567 174.700 0.083 0.000 1.052 290 T CA -0.804 61.362 62.100 0.111 0.000 1.017 290 T CB 1.658 70.568 68.868 0.071 0.000 1.137 290 T HN 0.699 nan 8.240 nan 0.000 0.511 291 E N 0.483 120.704 120.200 0.035 0.000 2.097 291 E HA -0.228 4.119 4.350 -0.005 0.000 0.196 291 E C 2.163 178.767 176.600 0.007 0.000 1.000 291 E CA 1.655 58.057 56.400 0.002 0.000 0.804 291 E CB -0.463 29.233 29.700 -0.007 0.000 0.740 291 E HN 0.772 nan 8.360 nan 0.000 0.454 292 A N 0.589 123.423 122.820 0.024 0.000 1.872 292 A HA -0.163 4.154 4.320 -0.005 0.000 0.214 292 A C 2.317 179.929 177.584 0.046 0.000 1.187 292 A CA 1.878 53.930 52.037 0.026 0.000 0.614 292 A CB -0.703 18.313 19.000 0.026 0.000 0.826 292 A HN 0.438 nan 8.150 nan 0.000 0.442 293 S N -0.668 115.084 115.700 0.087 0.000 2.402 293 S HA -0.169 4.298 4.470 -0.005 0.000 0.229 293 S C 2.065 176.769 174.600 0.173 0.000 1.021 293 S CA 1.599 59.882 58.200 0.139 0.000 0.974 293 S CB -0.517 62.790 63.200 0.179 0.000 0.800 293 S HN 0.543 nan 8.310 nan 0.000 0.484 294 M N 0.278 119.935 119.600 0.096 0.000 2.123 294 M HA 0.042 4.519 4.480 -0.005 0.000 0.263 294 M C 1.994 178.202 176.300 -0.153 0.000 1.069 294 M CA 1.423 56.611 55.300 -0.187 0.000 1.133 294 M CB -0.186 32.177 32.600 -0.396 0.000 1.356 294 M HN 0.242 nan 8.290 nan 0.000 0.415 295 M N -0.401 119.155 119.600 -0.073 0.000 2.213 295 M HA -0.176 4.301 4.480 -0.005 0.000 0.263 295 M C 2.149 178.439 176.300 -0.018 0.000 1.062 295 M CA 1.498 56.774 55.300 -0.040 0.000 1.105 295 M CB -1.144 31.451 32.600 -0.007 0.000 1.385 295 M HN 0.412 nan 8.290 nan 0.000 0.417 296 M N 0.089 119.692 119.600 0.004 0.000 2.132 296 M HA -0.084 4.393 4.480 -0.005 0.000 0.263 296 M C 2.171 178.484 176.300 0.022 0.000 1.065 296 M CA 1.722 57.036 55.300 0.025 0.000 1.122 296 M CB -0.363 32.263 32.600 0.045 0.000 1.365 296 M HN 0.127 nan 8.290 nan 0.000 0.411 297 S N 0.080 115.791 115.700 0.019 0.000 2.371 297 S HA -0.024 4.443 4.470 -0.005 0.000 0.224 297 S C 1.880 176.457 174.600 -0.039 0.000 1.029 297 S CA 1.168 59.377 58.200 0.016 0.000 0.978 297 S CB -0.514 62.724 63.200 0.062 0.000 0.833 297 S HN 0.484 nan 8.310 nan 0.000 0.466 298 L N 1.512 122.672 121.223 -0.106 0.000 2.056 298 L HA -0.117 4.220 4.340 -0.005 0.000 0.207 298 L C 2.959 179.832 176.870 0.004 0.000 1.078 298 L CA 1.621 56.393 54.840 -0.115 0.000 0.749 298 L CB -1.292 40.667 42.059 -0.167 0.000 0.901 298 L HN 0.489 nan 8.230 nan 0.000 0.433 299 T N -3.049 111.515 114.554 0.016 0.000 2.812 299 T HA -0.160 4.187 4.350 -0.005 0.000 0.264 299 T C 1.875 176.599 174.700 0.040 0.000 1.042 299 T CA 0.729 62.855 62.100 0.043 0.000 1.140 299 T CB -0.159 68.728 68.868 0.032 0.000 0.870 299 T HN 0.194 nan 8.240 nan 0.000 0.445 300 K N 0.402 120.822 120.400 0.033 0.000 2.057 300 K HA 0.062 4.379 4.320 -0.005 0.000 0.207 300 K C 2.211 178.836 176.600 0.041 0.000 1.049 300 K CA 1.108 57.416 56.287 0.035 0.000 0.931 300 K CB -0.383 32.139 32.500 0.036 0.000 0.714 300 K HN 0.213 nan 8.250 nan 0.000 0.440 301 L N 1.011 122.263 121.223 0.049 0.000 2.017 301 L HA -0.110 4.227 4.340 -0.005 0.000 0.208 301 L C 2.159 179.080 176.870 0.086 0.000 1.073 301 L CA 1.892 56.774 54.840 0.070 0.000 0.745 301 L CB -0.723 41.385 42.059 0.081 0.000 0.894 301 L HN 0.096 nan 8.230 nan 0.000 0.432 302 A N -0.744 122.136 122.820 0.101 0.000 1.902 302 A HA -0.299 4.018 4.320 -0.005 0.000 0.217 302 A C 2.087 179.711 177.584 0.067 0.000 1.181 302 A CA 1.976 54.091 52.037 0.131 0.000 0.623 302 A CB -1.139 17.975 19.000 0.189 0.000 0.818 302 A HN 0.611 nan 8.150 nan 0.000 0.443 303 D N -0.734 119.683 120.400 0.028 0.000 2.104 303 D HA -0.158 4.479 4.640 -0.005 0.000 0.194 303 D C 1.995 178.277 176.300 -0.030 0.000 0.994 303 D CA 1.724 55.714 54.000 -0.018 0.000 0.830 303 D CB -0.062 40.732 40.800 -0.010 0.000 0.959 303 D HN 0.454 nan 8.370 nan 0.000 0.452 304 K N -0.073 120.319 120.400 -0.013 0.000 2.057 304 K HA -0.122 4.195 4.320 -0.005 0.000 0.207 304 K C 2.176 178.735 176.600 -0.068 0.000 1.049 304 K CA 1.186 57.441 56.287 -0.053 0.000 0.931 304 K CB -0.046 32.459 32.500 0.007 0.000 0.714 304 K HN 0.307 nan 8.250 nan 0.000 0.440 305 E N 0.717 120.944 120.200 0.046 0.000 2.208 305 E HA -0.106 4.241 4.350 -0.005 0.000 0.193 305 E C 2.000 178.648 176.600 0.080 0.000 0.988 305 E CA 0.508 56.974 56.400 0.112 0.000 0.828 305 E CB 0.027 29.800 29.700 0.121 0.000 0.763 305 E HN 0.232 nan 8.360 nan 0.000 0.478 306 L N 0.530 121.775 121.223 0.036 0.000 2.083 306 L HA -0.181 4.156 4.340 -0.005 0.000 0.209 306 L C 2.396 179.269 176.870 0.006 0.000 1.083 306 L CA 0.705 55.558 54.840 0.021 0.000 0.752 306 L CB -0.292 41.723 42.059 -0.072 0.000 0.899 306 L HN 0.061 nan 8.230 nan 0.000 0.433 307 V N -0.932 118.942 119.914 -0.067 0.000 2.343 307 V HA -0.300 3.817 4.120 -0.005 0.000 0.247 307 V C 2.458 178.535 176.094 -0.030 0.000 1.051 307 V CA 1.640 63.882 62.300 -0.096 0.000 1.036 307 V CB -0.781 30.915 31.823 -0.211 0.000 0.654 307 V HN 0.466 nan 8.190 nan 0.000 0.451 308 H N -1.164 117.951 119.070 0.075 0.000 2.462 308 H HA -0.019 4.534 4.556 -0.005 0.000 0.292 308 H C 2.135 177.551 175.328 0.147 0.000 1.049 308 H CA 1.622 57.729 56.048 0.098 0.000 1.334 308 H CB -0.225 29.587 29.762 0.084 0.000 1.404 308 H HN 0.384 nan 8.280 nan 0.000 0.544 309 M N 0.284 120.031 119.600 0.246 0.000 2.117 309 M HA -0.142 4.335 4.480 -0.005 0.000 0.262 309 M C 1.598 178.088 176.300 0.317 0.000 1.065 309 M CA 1.245 56.717 55.300 0.287 0.000 1.114 309 M CB 0.098 32.822 32.600 0.207 0.000 1.361 309 M HN 0.043 nan 8.290 nan 0.000 0.408 310 I N 0.074 120.754 120.570 0.184 0.000 2.163 310 I HA -0.241 3.926 4.170 -0.005 0.000 0.243 310 I C 2.385 178.565 176.117 0.106 0.000 1.085 310 I CA 1.398 62.771 61.300 0.121 0.000 1.347 310 I CB -1.851 36.201 38.000 0.087 0.000 1.044 310 I HN 0.304 nan 8.210 nan 0.000 0.408 311 S N -0.001 115.788 115.700 0.148 0.000 2.368 311 S HA -0.230 4.237 4.470 -0.005 0.000 0.225 311 S C 1.692 176.366 174.600 0.123 0.000 1.030 311 S CA 1.354 59.634 58.200 0.132 0.000 0.999 311 S CB -0.601 62.702 63.200 0.173 0.000 0.844 311 S HN 0.653 nan 8.310 nan 0.000 0.459 312 W N 2.772 124.069 121.300 -0.005 0.000 2.358 312 W HA -0.133 4.525 4.660 -0.004 0.000 0.303 312 W C 2.363 178.798 176.519 -0.141 0.000 1.208 312 W CA 1.213 58.530 57.345 -0.047 0.000 1.274 312 W CB -0.703 28.740 29.460 -0.027 0.000 1.138 312 W HN 0.236 nan 8.180 nan 0.000 0.515 313 A N 0.984 123.527 122.820 -0.461 0.000 1.908 313 A HA -0.236 4.081 4.320 -0.005 0.000 0.218 313 A C 1.957 179.034 177.584 -0.846 0.000 1.181 313 A CA 2.090 53.481 52.037 -1.076 0.000 0.627 313 A CB -0.824 17.585 19.000 -0.985 0.000 0.818 313 A HN 0.418 nan 8.150 nan 0.000 0.445 314 K N -0.216 120.004 120.400 -0.301 0.000 2.360 314 K HA -0.096 4.221 4.320 -0.005 0.000 0.201 314 K C 1.493 178.055 176.600 -0.063 0.000 1.046 314 K CA 1.268 57.556 56.287 0.001 0.000 0.945 314 K CB -0.092 32.445 32.500 0.061 0.000 0.750 314 K HN 0.459 nan 8.250 nan 0.000 0.464 315 K N 0.522 120.804 120.400 -0.196 0.000 2.379 315 K HA 0.136 4.453 4.320 -0.005 0.000 0.194 315 K C 0.450 176.922 176.600 -0.213 0.000 1.031 315 K CA 0.080 56.272 56.287 -0.158 0.000 1.037 315 K CB 0.310 32.737 32.500 -0.122 0.000 0.824 315 K HN 0.073 nan 8.250 nan 0.000 0.516 316 I N 3.849 124.206 120.570 -0.354 0.000 2.505 316 I HA 0.027 4.194 4.170 -0.005 0.000 0.287 316 I C -2.253 173.798 176.117 -0.111 0.000 1.104 316 I CA -2.126 58.990 61.300 -0.306 0.000 1.387 316 I CB 0.286 38.008 38.000 -0.464 0.000 1.404 316 I HN -0.240 nan 8.210 nan 0.000 0.528 317 P HA -0.086 nan 4.420 nan 0.000 0.255 317 P C 0.862 178.144 177.300 -0.029 0.000 1.161 317 P CA 1.003 64.069 63.100 -0.057 0.000 0.768 317 P CB 0.318 31.973 31.700 -0.075 0.000 0.746 318 G N 2.893 111.688 108.800 -0.008 0.000 2.225 318 G HA2 -0.388 3.569 3.960 -0.005 0.000 0.254 318 G HA3 -0.388 3.569 3.960 -0.005 0.000 0.254 318 G C 0.828 175.725 174.900 -0.004 0.000 0.988 318 G CA 0.209 45.304 45.100 -0.009 0.000 0.625 318 G HN 0.494 nan 8.290 nan 0.000 0.527 319 F N 2.275 122.163 119.950 -0.103 0.000 2.069 319 F HA -0.074 4.451 4.527 -0.004 0.000 0.298 319 F C 2.757 178.513 175.800 -0.074 0.000 1.113 319 F CA 3.221 61.159 58.000 -0.103 0.000 1.214 319 F CB -0.430 38.476 39.000 -0.158 0.000 0.978 319 F HN 0.496 nan 8.300 nan 0.000 0.474 320 V N -1.974 117.924 119.914 -0.026 0.000 2.867 320 V HA -0.190 3.927 4.120 -0.005 0.000 0.260 320 V C 1.709 177.711 176.094 -0.154 0.000 1.099 320 V CA 1.979 64.221 62.300 -0.096 0.000 1.122 320 V CB -1.107 30.726 31.823 0.017 0.000 0.708 320 V HN 0.450 nan 8.190 nan 0.000 0.490 321 E N 0.316 120.436 120.200 -0.135 0.000 2.427 321 E HA 0.179 4.526 4.350 -0.005 0.000 0.196 321 E C 0.800 177.311 176.600 -0.149 0.000 1.028 321 E CA -0.054 56.278 56.400 -0.113 0.000 0.864 321 E CB 0.001 29.660 29.700 -0.068 0.000 0.813 321 E HN 0.633 nan 8.360 nan 0.000 0.514 322 L N 1.096 122.177 121.223 -0.237 0.000 2.476 322 L HA 0.069 4.406 4.340 -0.005 0.000 0.255 322 L C 0.891 177.631 176.870 -0.216 0.000 1.218 322 L CA -0.546 54.154 54.840 -0.232 0.000 0.819 322 L CB 0.390 42.244 42.059 -0.342 0.000 1.119 322 L HN 0.040 nan 8.230 nan 0.000 0.485 323 S N 0.180 115.780 115.700 -0.167 0.000 2.593 323 S HA 0.081 4.548 4.470 -0.005 0.000 0.269 323 S C 0.787 175.280 174.600 -0.178 0.000 1.334 323 S CA -0.653 57.443 58.200 -0.172 0.000 1.015 323 S CB 0.989 64.105 63.200 -0.140 0.000 0.912 323 S HN 0.569 nan 8.310 nan 0.000 0.541 324 L N 1.180 122.270 121.223 -0.222 0.000 2.042 324 L HA -0.019 4.318 4.340 -0.005 0.000 0.210 324 L C 1.893 178.803 176.870 0.067 0.000 1.076 324 L CA 1.899 56.661 54.840 -0.130 0.000 0.749 324 L CB -0.723 41.232 42.059 -0.173 0.000 0.893 324 L HN 0.756 nan 8.230 nan 0.000 0.432 325 F N 0.040 119.962 119.950 -0.046 0.000 2.216 325 F HA -0.180 4.344 4.527 -0.005 0.000 0.300 325 F C 2.329 178.110 175.800 -0.031 0.000 1.085 325 F CA 1.022 59.005 58.000 -0.028 0.000 1.326 325 F CB -1.252 37.734 39.000 -0.022 0.000 1.027 325 F HN 0.230 nan 8.300 nan 0.000 0.497 326 D N -0.262 120.211 120.400 0.122 0.000 2.123 326 D HA -0.127 4.510 4.640 -0.005 0.000 0.200 326 D C 2.272 178.583 176.300 0.017 0.000 0.976 326 D CA 0.933 54.956 54.000 0.039 0.000 0.831 326 D CB -0.454 40.326 40.800 -0.033 0.000 0.974 326 D HN 0.331 nan 8.370 nan 0.000 0.469 327 Q N 0.198 119.957 119.800 -0.067 0.000 2.096 327 Q HA -0.115 4.222 4.340 -0.005 0.000 0.204 327 Q C 2.316 178.431 176.000 0.190 0.000 0.982 327 Q CA 0.959 56.745 55.803 -0.029 0.000 0.850 327 Q CB -0.028 28.612 28.738 -0.162 0.000 0.901 327 Q HN 0.166 nan 8.270 nan 0.000 0.422 328 V N 0.770 120.772 119.914 0.146 0.000 2.270 328 V HA -0.273 3.844 4.120 -0.005 0.000 0.245 328 V C 2.354 178.522 176.094 0.124 0.000 1.043 328 V CA 2.036 64.422 62.300 0.143 0.000 1.014 328 V CB -0.584 31.316 31.823 0.130 0.000 0.645 328 V HN 0.321 nan 8.190 nan 0.000 0.447 329 R N -0.164 120.395 120.500 0.098 0.000 2.083 329 R HA -0.166 4.172 4.340 -0.005 0.000 0.237 329 R C 2.294 178.646 176.300 0.087 0.000 1.137 329 R CA 1.767 57.906 56.100 0.064 0.000 0.951 329 R CB -0.354 29.972 30.300 0.043 0.000 0.851 329 R HN 0.456 nan 8.270 nan 0.000 0.434 330 L N 0.503 121.805 121.223 0.133 0.000 2.012 330 L HA -0.231 4.106 4.340 -0.005 0.000 0.210 330 L C 2.514 179.505 176.870 0.201 0.000 1.073 330 L CA 1.380 56.321 54.840 0.170 0.000 0.748 330 L CB -0.489 41.721 42.059 0.252 0.000 0.891 330 L HN 0.274 nan 8.230 nan 0.000 0.431 331 L N -0.659 120.707 121.223 0.237 0.000 2.093 331 L HA -0.183 4.154 4.340 -0.005 0.000 0.208 331 L C 2.569 179.634 176.870 0.324 0.000 1.085 331 L CA 1.177 56.174 54.840 0.261 0.000 0.755 331 L CB -0.476 41.719 42.059 0.227 0.000 0.904 331 L HN 0.289 nan 8.230 nan 0.000 0.435 332 E N -0.326 120.018 120.200 0.241 0.000 2.110 332 E HA -0.215 4.132 4.350 -0.005 0.000 0.193 332 E C 2.296 179.073 176.600 0.295 0.000 0.988 332 E CA 1.610 58.179 56.400 0.282 0.000 0.804 332 E CB -0.048 29.725 29.700 0.121 0.000 0.745 332 E HN 0.460 nan 8.360 nan 0.000 0.458 333 S N 0.055 115.779 115.700 0.040 0.000 2.470 333 S HA -0.066 4.401 4.470 -0.005 0.000 0.225 333 S C 2.106 176.774 174.600 0.113 0.000 1.006 333 S CA 0.730 58.766 58.200 -0.274 0.000 0.934 333 S CB -0.020 63.032 63.200 -0.246 0.000 0.778 333 S HN 0.491 nan 8.310 nan 0.000 0.517 334 C N 0.695 120.113 119.300 0.197 0.000 3.336 334 C HA 0.494 4.951 4.460 -0.005 0.000 0.291 334 C C 2.416 177.499 174.990 0.156 0.000 1.363 334 C CA -0.420 58.693 59.018 0.159 0.000 1.737 334 C CB -1.659 26.174 27.740 0.156 0.000 2.274 334 C HN 0.784 nan 8.230 nan 0.000 0.663 335 W N 1.906 123.299 121.300 0.154 0.000 2.304 335 W HA -0.275 4.382 4.660 -0.005 0.000 0.315 335 W C 1.957 178.531 176.519 0.092 0.000 1.233 335 W CA 1.693 59.110 57.345 0.121 0.000 1.261 335 W CB -1.438 28.093 29.460 0.118 0.000 1.150 335 W HN 0.369 nan 8.180 nan 0.000 0.494 336 M N 1.943 121.147 119.600 -0.660 0.000 2.229 336 M HA -0.108 4.369 4.480 -0.005 0.000 0.264 336 M C 2.090 178.262 176.300 -0.214 0.000 1.063 336 M CA 1.989 56.938 55.300 -0.585 0.000 1.114 336 M CB -0.690 31.306 32.600 -1.006 0.000 1.387 336 M HN 0.081 nan 8.290 nan 0.000 0.420 337 E N -0.975 119.131 120.200 -0.157 0.000 2.051 337 E HA -0.178 4.169 4.350 -0.005 0.000 0.192 337 E C 1.946 178.537 176.600 -0.014 0.000 0.991 337 E CA 1.690 58.060 56.400 -0.049 0.000 0.799 337 E CB -0.301 29.400 29.700 0.003 0.000 0.748 337 E HN 0.386 nan 8.360 nan 0.000 0.449 338 V N 1.622 121.542 119.914 0.010 0.000 2.295 338 V HA -0.263 3.854 4.120 -0.005 0.000 0.246 338 V C 2.375 178.446 176.094 -0.037 0.000 1.049 338 V CA 1.471 63.758 62.300 -0.023 0.000 1.024 338 V CB -0.491 31.334 31.823 0.004 0.000 0.648 338 V HN 0.265 nan 8.190 nan 0.000 0.447 339 L N -1.083 120.155 121.223 0.025 0.000 2.012 339 L HA -0.268 4.069 4.340 -0.005 0.000 0.210 339 L C 2.577 179.440 176.870 -0.012 0.000 1.073 339 L CA 1.983 56.845 54.840 0.037 0.000 0.748 339 L CB -0.481 41.654 42.059 0.127 0.000 0.891 339 L HN 0.318 nan 8.230 nan 0.000 0.431 340 M N -1.605 117.980 119.600 -0.024 0.000 2.229 340 M HA -0.230 4.247 4.480 -0.005 0.000 0.264 340 M C 2.292 178.573 176.300 -0.031 0.000 1.063 340 M CA 1.479 56.752 55.300 -0.046 0.000 1.114 340 M CB -0.236 32.343 32.600 -0.035 0.000 1.387 340 M HN 0.256 nan 8.290 nan 0.000 0.420 341 M N 0.592 120.188 119.600 -0.007 0.000 2.132 341 M HA -0.019 4.458 4.480 -0.005 0.000 0.263 341 M C 1.993 178.343 176.300 0.085 0.000 1.065 341 M CA 1.813 57.123 55.300 0.016 0.000 1.122 341 M CB -1.005 31.584 32.600 -0.018 0.000 1.365 341 M HN 0.211 nan 8.290 nan 0.000 0.411 342 G N 0.014 108.848 108.800 0.058 0.000 2.421 342 G HA2 -0.204 3.753 3.960 -0.005 0.000 0.216 342 G HA3 -0.204 3.753 3.960 -0.005 0.000 0.216 342 G C 1.438 176.327 174.900 -0.019 0.000 1.171 342 G CA 1.071 46.228 45.100 0.095 0.000 0.775 342 G HN 0.507 nan 8.290 nan 0.000 0.543 343 L N 0.489 121.641 121.223 -0.118 0.000 2.012 343 L HA -0.033 4.304 4.340 -0.005 0.000 0.210 343 L C 2.846 179.576 176.870 -0.233 0.000 1.073 343 L CA 1.946 56.624 54.840 -0.269 0.000 0.748 343 L CB -0.394 41.410 42.059 -0.425 0.000 0.891 343 L HN 0.257 nan 8.230 nan 0.000 0.431 344 M N -1.914 117.605 119.600 -0.135 0.000 2.108 344 M HA -0.277 4.200 4.480 -0.005 0.000 0.261 344 M C 2.261 178.527 176.300 -0.055 0.000 1.066 344 M CA 2.327 57.579 55.300 -0.079 0.000 1.107 344 M CB -0.829 31.771 32.600 0.001 0.000 1.356 344 M HN 0.602 nan 8.290 nan 0.000 0.406 345 W N 1.727 122.852 121.300 -0.291 0.000 2.358 345 W HA -0.200 4.458 4.660 -0.002 0.000 0.303 345 W C 2.043 178.382 176.519 -0.299 0.000 1.208 345 W CA 1.321 58.419 57.345 -0.411 0.000 1.274 345 W CB -0.232 28.717 29.460 -0.852 0.000 1.138 345 W HN 0.172 nan 8.180 nan 0.000 0.515 346 R N 0.003 120.320 120.500 -0.304 0.000 2.152 346 R HA -0.095 4.242 4.340 -0.005 0.000 0.232 346 R C 1.976 178.088 176.300 -0.313 0.000 1.117 346 R CA 1.636 57.522 56.100 -0.357 0.000 0.981 346 R CB -0.453 29.667 30.300 -0.300 0.000 0.870 346 R HN 0.025 nan 8.270 nan 0.000 0.451 347 S N 0.422 115.970 115.700 -0.252 0.000 2.556 347 S HA 0.031 4.498 4.470 -0.005 0.000 0.216 347 S C 1.415 175.973 174.600 -0.071 0.000 0.970 347 S CA -0.220 57.886 58.200 -0.157 0.000 0.912 347 S CB 0.139 63.227 63.200 -0.188 0.000 0.790 347 S HN 0.130 nan 8.310 nan 0.000 0.504 348 I N 3.127 123.594 120.570 -0.171 0.000 2.151 348 I HA -0.226 3.941 4.170 -0.005 0.000 0.243 348 I C 0.687 176.726 176.117 -0.129 0.000 1.080 348 I CA 1.691 62.897 61.300 -0.156 0.000 1.339 348 I CB -0.019 37.779 38.000 -0.336 0.000 1.039 348 I HN 0.121 nan 8.210 nan 0.000 0.409 349 D N -0.666 119.634 120.400 -0.166 0.000 2.434 349 D HA 0.087 4.724 4.640 -0.005 0.000 0.232 349 D C -0.308 175.637 176.300 -0.591 0.000 1.166 349 D CA 0.267 54.074 54.000 -0.323 0.000 0.830 349 D CB -0.299 40.257 40.800 -0.406 0.000 0.960 349 D HN 0.519 nan 8.370 nan 0.000 0.497 350 H N -0.036 118.965 119.070 -0.115 0.000 2.514 350 H HA 0.192 4.746 4.556 -0.004 0.000 0.226 350 H C -2.379 172.908 175.328 -0.068 0.000 1.421 350 H CA -1.393 54.603 56.048 -0.087 0.000 1.394 350 H CB 0.690 30.394 29.762 -0.096 0.000 1.701 350 H HN -0.037 nan 8.280 nan 0.000 0.515 351 P HA -0.044 nan 4.420 nan 0.000 0.266 351 P C 1.264 178.576 177.300 0.021 0.000 1.186 351 P CA 1.587 64.691 63.100 0.007 0.000 0.767 351 P CB 0.882 32.577 31.700 -0.009 0.000 0.820 352 G N 0.630 109.441 108.800 0.017 0.000 2.196 352 G HA2 -0.280 3.677 3.960 -0.005 0.000 0.268 352 G HA3 -0.280 3.677 3.960 -0.005 0.000 0.268 352 G C 0.167 175.079 174.900 0.021 0.000 0.975 352 G CA 0.830 45.944 45.100 0.024 0.000 0.648 352 G HN 0.671 nan 8.290 nan 0.000 0.538 353 K N -0.272 120.135 120.400 0.011 0.000 2.270 353 K HA 0.795 5.112 4.320 -0.005 0.000 0.255 353 K C -0.351 176.198 176.600 -0.086 0.000 0.936 353 K CA -0.611 55.670 56.287 -0.010 0.000 0.809 353 K CB 1.354 33.868 32.500 0.025 0.000 1.131 353 K HN 0.120 nan 8.250 nan 0.000 0.427 354 L N 4.944 126.084 121.223 -0.139 0.000 2.318 354 L HA 0.446 4.783 4.340 -0.005 0.000 0.277 354 L C -0.558 176.159 176.870 -0.257 0.000 1.008 354 L CA -0.764 53.898 54.840 -0.297 0.000 0.846 354 L CB 1.046 42.822 42.059 -0.471 0.000 1.220 354 L HN 0.458 nan 8.230 nan 0.000 0.423 355 I N 3.650 124.035 120.570 -0.308 0.000 2.227 355 I HA 0.028 4.195 4.170 -0.005 0.000 0.297 355 I C 0.899 176.864 176.117 -0.254 0.000 1.173 355 I CA 0.153 61.309 61.300 -0.240 0.000 1.356 355 I CB -0.414 37.401 38.000 -0.309 0.000 1.485 355 I HN 0.566 nan 8.210 nan 0.000 0.604 356 F N 3.126 122.980 119.950 -0.160 0.000 2.216 356 F HA 0.041 4.565 4.527 -0.005 0.000 0.300 356 F C 1.411 177.135 175.800 -0.126 0.000 1.085 356 F CA 0.940 58.860 58.000 -0.134 0.000 1.326 356 F CB 0.131 39.071 39.000 -0.100 0.000 1.027 356 F HN 0.533 nan 8.300 nan 0.000 0.497 357 A N -2.087 120.770 122.820 0.063 0.000 2.586 357 A HA 0.479 4.796 4.320 -0.005 0.000 0.290 357 A C -2.075 175.504 177.584 -0.008 0.000 1.086 357 A CA -1.093 50.943 52.037 -0.002 0.000 0.665 357 A CB 0.112 19.144 19.000 0.053 0.000 1.279 357 A HN -0.166 nan 8.150 nan 0.000 0.423 358 P HA -0.182 nan 4.420 nan 0.000 0.216 358 P C 0.344 177.645 177.300 0.003 0.000 1.167 358 P CA 2.234 65.336 63.100 0.003 0.000 0.914 358 P CB 0.196 31.918 31.700 0.036 0.000 0.793 359 D N -1.677 118.738 120.400 0.024 0.000 2.895 359 D HA 0.194 4.831 4.640 -0.005 0.000 0.258 359 D C -0.516 175.817 176.300 0.056 0.000 1.311 359 D CA -0.123 53.893 54.000 0.027 0.000 0.843 359 D CB -0.761 40.052 40.800 0.022 0.000 1.055 359 D HN -0.143 nan 8.370 nan 0.000 0.486 360 L N 1.202 122.470 121.223 0.075 0.000 2.613 360 L HA 0.328 4.665 4.340 -0.005 0.000 0.275 360 L C -1.481 175.484 176.870 0.159 0.000 1.453 360 L CA -0.476 54.448 54.840 0.139 0.000 0.725 360 L CB 1.115 43.257 42.059 0.138 0.000 1.013 360 L HN -0.159 nan 8.230 nan 0.000 0.520 361 V N 2.716 122.700 119.914 0.116 0.000 2.368 361 V HA 0.332 4.449 4.120 -0.005 0.000 0.266 361 V C 0.332 176.516 176.094 0.150 0.000 1.045 361 V CA -0.260 62.092 62.300 0.085 0.000 0.899 361 V CB 1.156 32.984 31.823 0.008 0.000 1.006 361 V HN 0.280 nan 8.190 nan 0.000 0.470 362 L N 3.909 125.233 121.223 0.169 0.000 2.275 362 L HA 0.501 4.838 4.340 -0.005 0.000 0.288 362 L C 0.037 176.983 176.870 0.128 0.000 1.046 362 L CA -0.577 54.370 54.840 0.178 0.000 0.805 362 L CB 1.444 43.592 42.059 0.149 0.000 1.193 362 L HN 0.495 nan 8.230 nan 0.000 0.426 363 D N 2.041 122.534 120.400 0.155 0.000 2.341 363 D HA 0.027 4.664 4.640 -0.005 0.000 0.245 363 D C 1.121 177.520 176.300 0.166 0.000 1.106 363 D CA -0.207 53.868 54.000 0.125 0.000 0.905 363 D CB 1.161 42.031 40.800 0.117 0.000 1.202 363 D HN 0.337 nan 8.370 nan 0.000 0.426 364 R N 2.437 123.020 120.500 0.139 0.000 2.103 364 R HA -0.200 4.137 4.340 -0.005 0.000 0.242 364 R C 0.963 177.385 176.300 0.203 0.000 1.142 364 R CA 2.131 58.349 56.100 0.196 0.000 0.960 364 R CB -0.587 29.787 30.300 0.125 0.000 0.858 364 R HN 0.672 nan 8.270 nan 0.000 0.439 365 D N -0.076 120.404 120.400 0.133 0.000 2.178 365 D HA -0.170 4.467 4.640 -0.005 0.000 0.201 365 D C 1.276 177.632 176.300 0.094 0.000 0.980 365 D CA 1.188 55.245 54.000 0.095 0.000 0.842 365 D CB -0.637 40.208 40.800 0.074 0.000 0.948 365 D HN 0.450 nan 8.370 nan 0.000 0.472 366 E N 0.103 120.387 120.200 0.140 0.000 2.401 366 E HA -0.021 4.326 4.350 -0.005 0.000 0.199 366 E C 1.861 178.483 176.600 0.037 0.000 1.023 366 E CA 0.699 57.178 56.400 0.133 0.000 0.859 366 E CB -0.314 29.515 29.700 0.215 0.000 0.780 366 E HN 0.531 nan 8.360 nan 0.000 0.523 367 G N 0.783 109.590 108.800 0.011 0.000 2.956 367 G HA2 -0.147 3.810 3.960 -0.005 0.000 0.207 367 G HA3 -0.147 3.810 3.960 -0.005 0.000 0.207 367 G C 1.300 176.040 174.900 -0.266 0.000 1.162 367 G CA 0.010 44.891 45.100 -0.364 0.000 0.796 367 G HN -0.008 nan 8.290 nan 0.000 0.527 368 K N 0.341 120.676 120.400 -0.110 0.000 2.262 368 K HA 0.011 4.328 4.320 -0.005 0.000 0.200 368 K C 2.470 179.032 176.600 -0.063 0.000 1.049 368 K CA 0.817 57.059 56.287 -0.074 0.000 0.979 368 K CB -0.640 31.845 32.500 -0.024 0.000 0.773 368 K HN 0.502 nan 8.250 nan 0.000 0.474 369 C N 0.078 119.348 119.300 -0.051 0.000 2.449 369 C HA 0.149 4.606 4.460 -0.005 0.000 0.283 369 C C 1.008 175.966 174.990 -0.053 0.000 1.453 369 C CA -0.658 58.344 59.018 -0.026 0.000 1.779 369 C CB -1.035 26.718 27.740 0.022 0.000 1.779 369 C HN -0.119 nan 8.230 nan 0.000 0.546 370 V N 2.380 122.231 119.914 -0.106 0.000 2.378 370 V HA 0.271 4.388 4.120 -0.005 0.000 0.288 370 V C 0.111 176.169 176.094 -0.059 0.000 1.016 370 V CA -0.322 61.926 62.300 -0.087 0.000 0.840 370 V CB 1.183 32.922 31.823 -0.140 0.000 0.994 370 V HN 0.548 nan 8.190 nan 0.000 0.431 371 E N 4.558 124.747 120.200 -0.018 0.000 2.498 371 E HA 0.261 4.608 4.350 -0.005 0.000 0.252 371 E C 1.169 177.798 176.600 0.050 0.000 1.025 371 E CA 0.880 57.274 56.400 -0.011 0.000 0.938 371 E CB 0.087 29.769 29.700 -0.029 0.000 0.947 371 E HN 1.100 nan 8.360 nan 0.000 0.478 372 G N 4.213 113.023 108.800 0.016 0.000 2.148 372 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.254 372 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.254 372 G C 0.538 175.444 174.900 0.010 0.000 0.981 372 G CA 0.311 45.442 45.100 0.052 0.000 0.670 372 G HN 0.667 nan 8.290 nan 0.000 0.528 373 I N -0.618 119.846 120.570 -0.176 0.000 3.462 373 I HA 0.230 4.397 4.170 -0.005 0.000 0.290 373 I C 2.355 178.140 176.117 -0.553 0.000 1.236 373 I CA 0.468 61.452 61.300 -0.527 0.000 1.418 373 I CB 0.104 37.652 38.000 -0.753 0.000 1.102 373 I HN 0.239 nan 8.210 nan 0.000 0.441 374 L N 1.222 122.209 121.223 -0.394 0.000 2.127 374 L HA -0.239 4.098 4.340 -0.005 0.000 0.211 374 L C 2.246 179.072 176.870 -0.074 0.000 1.089 374 L CA 1.994 56.684 54.840 -0.251 0.000 0.757 374 L CB -0.531 41.449 42.059 -0.132 0.000 0.899 374 L HN 0.286 nan 8.230 nan 0.000 0.434 375 E N -0.061 120.094 120.200 -0.076 0.000 2.023 375 E HA -0.268 4.079 4.350 -0.005 0.000 0.196 375 E C 2.209 178.815 176.600 0.010 0.000 1.003 375 E CA 2.255 58.642 56.400 -0.022 0.000 0.809 375 E CB -0.310 29.372 29.700 -0.031 0.000 0.755 375 E HN 0.626 nan 8.360 nan 0.000 0.449 376 I N 0.338 120.898 120.570 -0.017 0.000 2.163 376 I HA -0.268 3.899 4.170 -0.005 0.000 0.243 376 I C 2.297 178.536 176.117 0.203 0.000 1.085 376 I CA 0.890 62.215 61.300 0.042 0.000 1.347 376 I CB -0.431 37.566 38.000 -0.004 0.000 1.044 376 I HN 0.144 nan 8.210 nan 0.000 0.408 377 F N 1.418 121.343 119.950 -0.042 0.000 2.154 377 F HA -0.255 4.269 4.527 -0.005 0.000 0.301 377 F C 2.361 178.161 175.800 -0.001 0.000 1.087 377 F CA 1.313 59.310 58.000 -0.004 0.000 1.274 377 F CB -0.967 38.036 39.000 0.005 0.000 1.009 377 F HN 0.167 nan 8.300 nan 0.000 0.485 378 D N 0.020 120.539 120.400 0.200 0.000 2.097 378 D HA -0.179 4.458 4.640 -0.005 0.000 0.197 378 D C 2.380 178.731 176.300 0.085 0.000 0.984 378 D CA 1.709 55.778 54.000 0.114 0.000 0.826 378 D CB -0.493 40.355 40.800 0.080 0.000 0.973 378 D HN 0.334 nan 8.370 nan 0.000 0.460 379 M N -0.601 119.047 119.600 0.079 0.000 2.296 379 M HA -0.022 4.455 4.480 -0.005 0.000 0.265 379 M C 2.116 178.465 176.300 0.081 0.000 1.064 379 M CA 1.198 56.545 55.300 0.078 0.000 1.109 379 M CB -0.454 32.184 32.600 0.064 0.000 1.396 379 M HN -0.084 nan 8.290 nan 0.000 0.430 380 L N 0.774 122.034 121.223 0.062 0.000 2.027 380 L HA -0.105 4.232 4.340 -0.005 0.000 0.206 380 L C 2.551 179.432 176.870 0.017 0.000 1.074 380 L CA 1.081 55.935 54.840 0.024 0.000 0.745 380 L CB -0.599 41.429 42.059 -0.052 0.000 0.898 380 L HN 0.338 nan 8.230 nan 0.000 0.433 381 L N -0.442 120.788 121.223 0.011 0.000 2.083 381 L HA -0.192 4.145 4.340 -0.005 0.000 0.209 381 L C 2.857 179.752 176.870 0.042 0.000 1.083 381 L CA 1.124 55.971 54.840 0.012 0.000 0.752 381 L CB -0.699 41.373 42.059 0.020 0.000 0.899 381 L HN 0.236 nan 8.230 nan 0.000 0.433 382 A N -0.328 122.526 122.820 0.057 0.000 1.858 382 A HA -0.208 4.109 4.320 -0.005 0.000 0.216 382 A C 2.374 179.994 177.584 0.061 0.000 1.190 382 A CA 2.409 54.483 52.037 0.061 0.000 0.617 382 A CB -1.002 18.044 19.000 0.076 0.000 0.827 382 A HN 0.385 nan 8.150 nan 0.000 0.443 383 T N -0.234 114.374 114.554 0.090 0.000 2.788 383 T HA -0.107 4.240 4.350 -0.005 0.000 0.268 383 T C 1.962 176.755 174.700 0.155 0.000 1.044 383 T CA 1.830 63.972 62.100 0.069 0.000 1.139 383 T CB -0.554 68.407 68.868 0.156 0.000 0.867 383 T HN 0.548 nan 8.240 nan 0.000 0.454 384 T N 1.909 116.579 114.554 0.193 0.000 2.746 384 T HA -0.094 4.253 4.350 -0.005 0.000 0.267 384 T C 2.405 177.204 174.700 0.165 0.000 1.039 384 T CA 1.400 63.633 62.100 0.221 0.000 1.142 384 T CB -0.394 68.526 68.868 0.086 0.000 0.866 384 T HN 0.318 nan 8.240 nan 0.000 0.444 385 S N 0.716 116.465 115.700 0.083 0.000 2.382 385 S HA -0.070 4.397 4.470 -0.005 0.000 0.228 385 S C 2.126 176.747 174.600 0.035 0.000 1.027 385 S CA 0.930 59.160 58.200 0.049 0.000 0.991 385 S CB -0.198 63.018 63.200 0.026 0.000 0.823 385 S HN 0.258 nan 8.310 nan 0.000 0.469 386 R N 1.105 121.600 120.500 -0.009 0.000 2.066 386 R HA 0.049 4.386 4.340 -0.005 0.000 0.232 386 R C 1.633 177.888 176.300 -0.075 0.000 1.131 386 R CA 1.472 57.511 56.100 -0.102 0.000 0.955 386 R CB -1.041 29.110 30.300 -0.247 0.000 0.851 386 R HN 0.345 nan 8.270 nan 0.000 0.432 387 F N 0.536 120.497 119.950 0.019 0.000 2.171 387 F HA -0.032 4.492 4.527 -0.006 0.000 0.300 387 F C 2.509 178.346 175.800 0.062 0.000 1.090 387 F CA 1.698 59.730 58.000 0.053 0.000 1.293 387 F CB -0.422 38.635 39.000 0.094 0.000 1.013 387 F HN 0.084 nan 8.300 nan 0.000 0.486 388 R N 0.519 121.150 120.500 0.218 0.000 2.066 388 R HA -0.182 4.155 4.340 -0.005 0.000 0.232 388 R C 2.258 178.606 176.300 0.080 0.000 1.131 388 R CA 1.699 57.871 56.100 0.120 0.000 0.955 388 R CB -0.436 29.899 30.300 0.058 0.000 0.851 388 R HN 0.337 nan 8.270 nan 0.000 0.432 389 E N 0.424 120.657 120.200 0.054 0.000 2.118 389 E HA -0.205 4.142 4.350 -0.005 0.000 0.195 389 E C 1.754 178.374 176.600 0.033 0.000 0.992 389 E CA 1.270 57.685 56.400 0.025 0.000 0.804 389 E CB -0.029 29.671 29.700 -0.000 0.000 0.741 389 E HN 0.415 nan 8.360 nan 0.000 0.458 390 L N 0.149 121.403 121.223 0.052 0.000 2.554 390 L HA 0.046 4.383 4.340 -0.005 0.000 0.226 390 L C 0.317 177.246 176.870 0.098 0.000 1.137 390 L CA 0.318 55.195 54.840 0.061 0.000 0.863 390 L CB -0.098 41.998 42.059 0.062 0.000 0.985 390 L HN 0.059 nan 8.230 nan 0.000 0.451 391 K N 0.830 121.301 120.400 0.118 0.000 3.244 391 K HA -0.196 4.121 4.320 -0.005 0.000 0.270 391 K C -0.130 176.578 176.600 0.180 0.000 1.016 391 K CA 0.062 56.424 56.287 0.125 0.000 0.754 391 K CB -1.695 30.852 32.500 0.077 0.000 1.326 391 K HN 0.085 nan 8.250 nan 0.000 0.465 392 L N 1.527 122.909 121.223 0.266 0.000 2.578 392 L HA -0.065 4.272 4.340 -0.005 0.000 0.279 392 L C 0.504 177.566 176.870 0.320 0.000 1.227 392 L CA 1.057 56.070 54.840 0.289 0.000 0.900 392 L CB 0.490 42.759 42.059 0.349 0.000 1.144 392 L HN 0.126 nan 8.230 nan 0.000 0.496 393 Q N 2.887 122.799 119.800 0.187 0.000 2.205 393 Q HA 0.099 4.436 4.340 -0.005 0.000 0.249 393 Q C 0.575 176.620 176.000 0.075 0.000 0.948 393 Q CA -0.446 55.484 55.803 0.211 0.000 0.895 393 Q CB 1.232 30.049 28.738 0.131 0.000 1.249 393 Q HN 0.794 nan 8.270 nan 0.000 0.458 394 H N 2.036 121.168 119.070 0.104 0.000 2.289 394 H HA -0.160 4.393 4.556 -0.004 0.000 0.296 394 H C 1.151 176.437 175.328 -0.069 0.000 1.091 394 H CA 2.320 58.346 56.048 -0.037 0.000 1.274 394 H CB 0.502 30.406 29.762 0.237 0.000 1.364 394 H HN 0.349 nan 8.280 nan 0.000 0.490 395 K N 0.532 120.902 120.400 -0.049 0.000 2.147 395 K HA -0.096 4.222 4.320 -0.005 0.000 0.205 395 K C 2.283 178.817 176.600 -0.109 0.000 1.049 395 K CA 1.544 57.774 56.287 -0.094 0.000 0.936 395 K CB -0.009 32.513 32.500 0.038 0.000 0.722 395 K HN 0.568 nan 8.250 nan 0.000 0.446 396 E N -1.147 119.000 120.200 -0.088 0.000 2.046 396 E HA -0.203 4.144 4.350 -0.005 0.000 0.190 396 E C 1.810 178.306 176.600 -0.174 0.000 0.982 396 E CA 1.106 57.459 56.400 -0.078 0.000 0.800 396 E CB -0.333 29.356 29.700 -0.018 0.000 0.756 396 E HN 0.349 nan 8.360 nan 0.000 0.449 397 Y N 2.201 122.234 120.300 -0.445 0.000 2.081 397 Y HA -0.282 4.266 4.550 -0.004 0.000 0.280 397 Y C 1.953 177.576 175.900 -0.461 0.000 1.163 397 Y CA 1.600 59.320 58.100 -0.634 0.000 1.135 397 Y CB -0.481 37.176 38.460 -1.338 0.000 0.970 397 Y HN -0.071 nan 8.280 nan 0.000 0.498 398 L N -0.767 120.017 121.223 -0.731 0.000 2.013 398 L HA -0.340 3.997 4.340 -0.005 0.000 0.212 398 L C 2.723 179.379 176.870 -0.357 0.000 1.073 398 L CA 1.671 56.146 54.840 -0.608 0.000 0.753 398 L CB -1.187 40.660 42.059 -0.352 0.000 0.890 398 L HN 0.391 nan 8.230 nan 0.000 0.432 399 C N -0.996 118.162 119.300 -0.237 0.000 2.432 399 C HA -0.126 4.331 4.460 -0.005 0.000 0.277 399 C C 2.858 177.776 174.990 -0.120 0.000 1.249 399 C CA 0.525 59.468 59.018 -0.125 0.000 1.725 399 C CB -0.566 27.136 27.740 -0.064 0.000 2.028 399 C HN 0.356 nan 8.230 nan 0.000 0.477 400 V N 1.083 120.901 119.914 -0.160 0.000 2.332 400 V HA -0.270 3.847 4.120 -0.005 0.000 0.248 400 V C 2.505 178.524 176.094 -0.126 0.000 1.055 400 V CA 2.239 64.472 62.300 -0.111 0.000 1.038 400 V CB -0.692 31.074 31.823 -0.096 0.000 0.651 400 V HN 0.575 nan 8.190 nan 0.000 0.450 401 K N 0.022 120.258 120.400 -0.274 0.000 2.057 401 K HA -0.168 4.149 4.320 -0.005 0.000 0.207 401 K C 2.149 178.790 176.600 0.067 0.000 1.049 401 K CA 1.534 57.690 56.287 -0.217 0.000 0.931 401 K CB -0.309 31.873 32.500 -0.530 0.000 0.714 401 K HN 0.456 nan 8.250 nan 0.000 0.440 402 A N 0.621 123.505 122.820 0.108 0.000 1.968 402 A HA -0.104 4.213 4.320 -0.005 0.000 0.217 402 A C 2.020 179.640 177.584 0.059 0.000 1.169 402 A CA 1.255 53.380 52.037 0.147 0.000 0.638 402 A CB -0.352 18.664 19.000 0.027 0.000 0.812 402 A HN 0.301 nan 8.150 nan 0.000 0.446 403 M N -0.638 118.977 119.600 0.026 0.000 2.175 403 M HA -0.051 4.426 4.480 -0.005 0.000 0.264 403 M C 1.991 178.322 176.300 0.053 0.000 1.063 403 M CA 1.306 56.622 55.300 0.026 0.000 1.119 403 M CB -0.464 32.144 32.600 0.014 0.000 1.377 403 M HN 0.383 nan 8.290 nan 0.000 0.415 404 I N 0.181 120.789 120.570 0.062 0.000 2.163 404 I HA -0.319 3.848 4.170 -0.005 0.000 0.243 404 I C 2.453 178.635 176.117 0.108 0.000 1.085 404 I CA 1.185 62.532 61.300 0.079 0.000 1.347 404 I CB -0.418 37.623 38.000 0.068 0.000 1.044 404 I HN 0.292 nan 8.210 nan 0.000 0.408 405 L N 0.758 122.069 121.223 0.146 0.000 2.027 405 L HA -0.161 4.176 4.340 -0.005 0.000 0.206 405 L C 2.241 179.185 176.870 0.122 0.000 1.074 405 L CA 1.841 56.774 54.840 0.156 0.000 0.745 405 L CB -0.425 41.730 42.059 0.160 0.000 0.898 405 L HN 0.118 nan 8.230 nan 0.000 0.433 406 L N -0.335 120.941 121.223 0.089 0.000 2.291 406 L HA -0.132 4.205 4.340 -0.005 0.000 0.214 406 L C 1.980 178.893 176.870 0.071 0.000 1.120 406 L CA 1.264 56.154 54.840 0.084 0.000 0.799 406 L CB -0.662 41.426 42.059 0.048 0.000 0.925 406 L HN 0.516 nan 8.230 nan 0.000 0.446 407 N N 0.044 118.784 118.700 0.067 0.000 2.270 407 N HA -0.057 4.680 4.740 -0.005 0.000 0.198 407 N C 1.050 176.599 175.510 0.064 0.000 1.117 407 N CA 0.255 53.340 53.050 0.058 0.000 0.845 407 N CB 0.420 38.938 38.487 0.052 0.000 0.980 407 N HN 0.193 nan 8.380 nan 0.000 0.486 408 S N 0.047 115.793 115.700 0.077 0.000 2.768 408 S HA -0.011 4.456 4.470 -0.005 0.000 0.246 408 S C 1.072 175.706 174.600 0.057 0.000 1.006 408 S CA -0.487 57.757 58.200 0.073 0.000 1.075 408 S CB -0.351 62.903 63.200 0.091 0.000 0.786 408 S HN 0.265 nan 8.310 nan 0.000 0.468 409 S N 1.504 117.235 115.700 0.051 0.000 2.977 409 S HA 0.081 4.548 4.470 -0.005 0.000 0.241 409 S C 0.869 175.486 174.600 0.029 0.000 0.994 409 S CA -0.194 58.030 58.200 0.040 0.000 1.054 409 S CB -0.947 62.275 63.200 0.037 0.000 0.818 409 S HN 0.496 nan 8.310 nan 0.000 0.534 422 S N 0.822 116.506 115.700 -0.026 0.000 2.475 422 S HA -0.057 4.410 4.470 -0.005 0.000 0.224 422 S C 1.833 176.423 174.600 -0.017 0.000 1.042 422 S CA 1.178 59.359 58.200 -0.032 0.000 0.935 422 S CB 0.377 63.548 63.200 -0.047 0.000 0.801 422 S HN 0.395 nan 8.310 nan 0.000 0.509 423 S N 1.047 116.744 115.700 -0.006 0.000 2.370 423 S HA -0.069 4.398 4.470 -0.005 0.000 0.226 423 S C 1.985 176.592 174.600 0.011 0.000 1.033 423 S CA 1.235 59.438 58.200 0.005 0.000 1.011 423 S CB -0.259 62.946 63.200 0.008 0.000 0.852 423 S HN 0.417 nan 8.310 nan 0.000 0.457 424 R N 1.184 121.689 120.500 0.008 0.000 2.148 424 R HA 0.190 4.527 4.340 -0.005 0.000 0.223 424 R C 2.237 178.558 176.300 0.036 0.000 1.088 424 R CA 1.044 57.153 56.100 0.014 0.000 0.985 424 R CB -0.358 29.941 30.300 -0.003 0.000 0.880 424 R HN 0.493 nan 8.270 nan 0.000 0.451 425 K N 0.039 120.455 120.400 0.027 0.000 2.217 425 K HA -0.059 4.258 4.320 -0.005 0.000 0.202 425 K C 1.606 178.240 176.600 0.058 0.000 1.051 425 K CA 0.716 57.034 56.287 0.051 0.000 0.952 425 K CB -0.001 32.505 32.500 0.009 0.000 0.736 425 K HN 0.061 nan 8.250 nan 0.000 0.453 426 L N 0.945 122.185 121.223 0.029 0.000 2.044 426 L HA 0.034 4.371 4.340 -0.005 0.000 0.205 426 L C 2.183 179.077 176.870 0.039 0.000 1.075 426 L CA 1.919 56.773 54.840 0.024 0.000 0.747 426 L CB -0.702 41.367 42.059 0.017 0.000 0.903 426 L HN 0.174 nan 8.230 nan 0.000 0.435 427 A N -1.374 121.477 122.820 0.051 0.000 1.940 427 A HA -0.309 4.008 4.320 -0.005 0.000 0.219 427 A C 2.283 179.918 177.584 0.084 0.000 1.176 427 A CA 1.899 53.970 52.037 0.057 0.000 0.631 427 A CB -1.019 18.013 19.000 0.053 0.000 0.814 427 A HN 0.720 nan 8.150 nan 0.000 0.446 428 H N -0.832 118.235 119.070 -0.005 0.000 2.395 428 H HA 0.035 4.589 4.556 -0.005 0.000 0.299 428 H C 1.610 176.933 175.328 -0.009 0.000 1.070 428 H CA 1.457 57.500 56.048 -0.009 0.000 1.356 428 H CB -0.177 29.576 29.762 -0.015 0.000 1.401 428 H HN 0.280 nan 8.280 nan 0.000 0.524 429 L N -0.227 120.929 121.223 -0.112 0.000 2.093 429 L HA -0.093 4.244 4.340 -0.005 0.000 0.208 429 L C 2.318 179.118 176.870 -0.117 0.000 1.085 429 L CA 1.013 55.759 54.840 -0.155 0.000 0.755 429 L CB -0.948 41.081 42.059 -0.051 0.000 0.904 429 L HN 0.329 nan 8.230 nan 0.000 0.435 430 L N -0.575 120.617 121.223 -0.053 0.000 2.141 430 L HA -0.135 4.202 4.340 -0.005 0.000 0.209 430 L C 2.185 179.031 176.870 -0.040 0.000 1.094 430 L CA 1.533 56.357 54.840 -0.028 0.000 0.763 430 L CB -0.794 41.269 42.059 0.006 0.000 0.908 430 L HN 0.304 nan 8.230 nan 0.000 0.437 431 N N -0.093 118.577 118.700 -0.050 0.000 2.188 431 N HA -0.073 4.664 4.740 -0.005 0.000 0.184 431 N C 1.830 177.295 175.510 -0.075 0.000 1.018 431 N CA 1.365 54.394 53.050 -0.035 0.000 0.858 431 N CB -0.285 38.210 38.487 0.013 0.000 0.989 431 N HN 0.466 nan 8.380 nan 0.000 0.426 432 A N 0.690 123.409 122.820 -0.169 0.000 1.902 432 A HA -0.076 4.241 4.320 -0.005 0.000 0.217 432 A C 2.476 179.996 177.584 -0.106 0.000 1.181 432 A CA 1.300 53.234 52.037 -0.171 0.000 0.623 432 A CB -0.718 18.119 19.000 -0.271 0.000 0.818 432 A HN 0.104 nan 8.150 nan 0.000 0.443 433 V N -0.337 119.522 119.914 -0.092 0.000 2.427 433 V HA -0.187 3.930 4.120 -0.005 0.000 0.248 433 V C 2.709 178.786 176.094 -0.028 0.000 1.051 433 V CA 2.344 64.607 62.300 -0.061 0.000 1.048 433 V CB -1.168 30.621 31.823 -0.056 0.000 0.666 433 V HN 0.604 nan 8.190 nan 0.000 0.456 434 T N -0.747 113.795 114.554 -0.020 0.000 2.746 434 T HA -0.219 4.128 4.350 -0.005 0.000 0.267 434 T C 1.823 176.535 174.700 0.021 0.000 1.039 434 T CA 1.603 63.706 62.100 0.005 0.000 1.142 434 T CB -0.378 68.495 68.868 0.008 0.000 0.866 434 T HN 0.473 nan 8.240 nan 0.000 0.444 435 D N 0.942 121.347 120.400 0.009 0.000 2.182 435 D HA -0.076 4.561 4.640 -0.005 0.000 0.201 435 D C 2.246 178.584 176.300 0.064 0.000 0.986 435 D CA 1.135 55.152 54.000 0.029 0.000 0.847 435 D CB -0.010 40.789 40.800 -0.001 0.000 0.942 435 D HN 0.399 nan 8.370 nan 0.000 0.467 436 A N 0.595 123.434 122.820 0.031 0.000 1.929 436 A HA -0.110 4.207 4.320 -0.005 0.000 0.216 436 A C 2.109 179.794 177.584 0.168 0.000 1.176 436 A CA 0.632 52.712 52.037 0.070 0.000 0.628 436 A CB -0.489 18.502 19.000 -0.016 0.000 0.816 436 A HN 0.302 nan 8.150 nan 0.000 0.444 437 L N 0.135 121.413 121.223 0.092 0.000 2.017 437 L HA -0.088 4.249 4.340 -0.005 0.000 0.208 437 L C 2.308 179.237 176.870 0.099 0.000 1.073 437 L CA 1.938 56.826 54.840 0.079 0.000 0.745 437 L CB -0.726 41.355 42.059 0.037 0.000 0.894 437 L HN 0.138 nan 8.230 nan 0.000 0.432 438 V N -1.146 118.829 119.914 0.101 0.000 2.392 438 V HA -0.304 3.813 4.120 -0.005 0.000 0.249 438 V C 2.177 178.346 176.094 0.126 0.000 1.059 438 V CA 2.032 64.387 62.300 0.091 0.000 1.051 438 V CB -1.040 30.834 31.823 0.084 0.000 0.658 438 V HN 0.776 nan 8.190 nan 0.000 0.455 439 W N 0.420 121.715 121.300 -0.009 0.000 2.379 439 W HA -0.151 4.506 4.660 -0.004 0.000 0.307 439 W C 2.265 178.781 176.519 -0.004 0.000 1.200 439 W CA 1.904 59.245 57.345 -0.006 0.000 1.297 439 W CB -0.354 29.101 29.460 -0.010 0.000 1.140 439 W HN 0.031 nan 8.180 nan 0.000 0.507 440 V N 1.504 121.484 119.914 0.110 0.000 2.255 440 V HA -0.359 3.758 4.120 -0.005 0.000 0.247 440 V C 2.264 178.254 176.094 -0.173 0.000 1.051 440 V CA 2.322 64.559 62.300 -0.104 0.000 1.018 440 V CB -1.036 30.831 31.823 0.072 0.000 0.641 440 V HN 0.223 nan 8.190 nan 0.000 0.445 441 I N 0.421 120.949 120.570 -0.071 0.000 2.208 441 I HA -0.281 3.886 4.170 -0.005 0.000 0.245 441 I C 2.644 178.696 176.117 -0.109 0.000 1.097 441 I CA 1.568 62.829 61.300 -0.064 0.000 1.363 441 I CB -0.596 37.393 38.000 -0.017 0.000 1.051 441 I HN 0.309 nan 8.210 nan 0.000 0.413 442 A N 0.313 123.048 122.820 -0.141 0.000 1.933 442 A HA -0.246 4.071 4.320 -0.005 0.000 0.218 442 A C 2.251 179.699 177.584 -0.228 0.000 1.175 442 A CA 1.518 53.462 52.037 -0.156 0.000 0.628 442 A CB -0.477 18.438 19.000 -0.141 0.000 0.814 442 A HN 0.325 nan 8.150 nan 0.000 0.444 443 K N 0.627 120.796 120.400 -0.384 0.000 2.589 443 K HA -0.031 4.286 4.320 -0.005 0.000 0.192 443 K C 1.603 178.069 176.600 -0.224 0.000 1.029 443 K CA 0.849 56.901 56.287 -0.391 0.000 1.031 443 K CB -0.126 31.969 32.500 -0.675 0.000 0.821 443 K HN 0.662 nan 8.250 nan 0.000 0.502 444 S N -1.632 113.973 115.700 -0.158 0.000 2.486 444 S HA 0.098 4.565 4.470 -0.005 0.000 0.220 444 S C 1.382 175.939 174.600 -0.071 0.000 1.011 444 S CA 0.426 58.571 58.200 -0.092 0.000 0.921 444 S CB 0.303 63.466 63.200 -0.061 0.000 0.785 444 S HN 0.385 nan 8.310 nan 0.000 0.517 445 G N 1.931 110.683 108.800 -0.079 0.000 2.141 445 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.242 445 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.242 445 G C 0.095 174.971 174.900 -0.039 0.000 0.982 445 G CA 0.189 45.255 45.100 -0.057 0.000 0.662 445 G HN 1.005 nan 8.290 nan 0.000 0.527 446 I N -0.339 120.209 120.570 -0.036 0.000 2.834 446 I HA 0.712 4.879 4.170 -0.005 0.000 0.305 446 I C 1.055 177.160 176.117 -0.021 0.000 1.008 446 I CA -0.302 60.984 61.300 -0.024 0.000 1.273 446 I CB 1.140 39.129 38.000 -0.018 0.000 1.432 446 I HN 0.419 nan 8.210 nan 0.000 0.557 447 S N 2.416 118.107 115.700 -0.015 0.000 2.559 447 S HA -0.075 4.392 4.470 -0.005 0.000 0.282 447 S C 1.311 175.905 174.600 -0.011 0.000 1.336 447 S CA 0.156 58.349 58.200 -0.012 0.000 1.037 447 S CB 1.106 64.301 63.200 -0.008 0.000 0.853 447 S HN 0.902 nan 8.310 nan 0.000 0.523 448 S N 1.307 117.002 115.700 -0.008 0.000 2.380 448 S HA -0.223 4.244 4.470 -0.005 0.000 0.229 448 S C 1.958 176.556 174.600 -0.003 0.000 1.043 448 S CA 1.668 59.865 58.200 -0.005 0.000 1.038 448 S CB -0.641 62.558 63.200 -0.001 0.000 0.872 448 S HN 0.753 nan 8.310 nan 0.000 0.456 449 Q N 0.243 120.041 119.800 -0.003 0.000 2.050 449 Q HA -0.060 4.277 4.340 -0.005 0.000 0.202 449 Q C 2.353 178.351 176.000 -0.003 0.000 0.980 449 Q CA 1.424 57.226 55.803 -0.002 0.000 0.840 449 Q CB -0.548 28.189 28.738 -0.002 0.000 0.898 449 Q HN 0.602 nan 8.270 nan 0.000 0.424 450 Q N 0.151 119.949 119.800 -0.005 0.000 2.364 450 Q HA -0.088 4.249 4.340 -0.005 0.000 0.207 450 Q C 1.872 177.869 176.000 -0.005 0.000 0.970 450 Q CA 0.827 56.627 55.803 -0.005 0.000 0.888 450 Q CB 0.014 28.749 28.738 -0.006 0.000 0.951 450 Q HN 0.503 nan 8.270 nan 0.000 0.469 451 Q N -0.482 119.315 119.800 -0.006 0.000 2.083 451 Q HA -0.044 4.293 4.340 -0.005 0.000 0.198 451 Q C 2.203 178.204 176.000 0.001 0.000 0.969 451 Q CA 1.234 57.034 55.803 -0.005 0.000 0.838 451 Q CB 0.145 28.877 28.738 -0.009 0.000 0.900 451 Q HN 0.230 nan 8.270 nan 0.000 0.436 452 S N 0.645 116.347 115.700 0.002 0.000 2.356 452 S HA -0.171 4.296 4.470 -0.005 0.000 0.223 452 S C 1.839 176.441 174.600 0.003 0.000 1.032 452 S CA 1.195 59.398 58.200 0.005 0.000 1.005 452 S CB -0.163 63.040 63.200 0.005 0.000 0.867 452 S HN 0.217 nan 8.310 nan 0.000 0.449 453 M N 1.465 121.065 119.600 0.000 0.000 2.149 453 M HA -0.045 4.432 4.480 -0.005 0.000 0.261 453 M C 1.998 178.297 176.300 -0.003 0.000 1.064 453 M CA 1.368 56.666 55.300 -0.003 0.000 1.102 453 M CB -0.421 32.176 32.600 -0.004 0.000 1.369 453 M HN 0.225 nan 8.290 nan 0.000 0.408 454 R N -0.524 119.977 120.500 0.001 0.000 2.075 454 R HA -0.153 4.184 4.340 -0.005 0.000 0.232 454 R C 2.039 178.346 176.300 0.011 0.000 1.126 454 R CA 1.515 57.618 56.100 0.006 0.000 0.963 454 R CB -0.652 29.654 30.300 0.010 0.000 0.858 454 R HN 0.369 nan 8.270 nan 0.000 0.435 455 L N 0.898 122.129 121.223 0.012 0.000 2.042 455 L HA -0.094 4.243 4.340 -0.005 0.000 0.210 455 L C 2.279 179.157 176.870 0.013 0.000 1.076 455 L CA 2.243 57.093 54.840 0.018 0.000 0.749 455 L CB -0.745 41.325 42.059 0.018 0.000 0.893 455 L HN 0.316 nan 8.230 nan 0.000 0.432 456 A N -0.452 122.371 122.820 0.005 0.000 1.877 456 A HA -0.205 4.112 4.320 -0.005 0.000 0.216 456 A C 2.086 179.659 177.584 -0.017 0.000 1.186 456 A CA 1.765 53.801 52.037 -0.003 0.000 0.620 456 A CB -0.813 18.184 19.000 -0.005 0.000 0.822 456 A HN 0.612 nan 8.150 nan 0.000 0.443 457 N N 0.170 118.856 118.700 -0.025 0.000 2.149 457 N HA -0.111 4.626 4.740 -0.005 0.000 0.188 457 N C 1.676 177.141 175.510 -0.075 0.000 1.019 457 N CA 1.331 54.348 53.050 -0.056 0.000 0.857 457 N CB -0.474 37.983 38.487 -0.050 0.000 0.997 457 N HN 0.516 nan 8.380 nan 0.000 0.426 458 L N 0.615 121.828 121.223 -0.016 0.000 2.023 458 L HA -0.044 4.293 4.340 -0.005 0.000 0.205 458 L C 2.206 179.096 176.870 0.033 0.000 1.073 458 L CA 0.771 55.633 54.840 0.037 0.000 0.745 458 L CB -0.396 41.724 42.059 0.102 0.000 0.900 458 L HN 0.099 nan 8.230 nan 0.000 0.435 459 L N -1.068 120.170 121.223 0.026 0.000 2.201 459 L HA -0.194 4.143 4.340 -0.005 0.000 0.212 459 L C 2.558 179.433 176.870 0.008 0.000 1.105 459 L CA 0.967 55.826 54.840 0.031 0.000 0.775 459 L CB -0.421 41.656 42.059 0.029 0.000 0.913 459 L HN 0.371 nan 8.230 nan 0.000 0.440 460 M N -0.335 119.247 119.600 -0.030 0.000 2.358 460 M HA -0.182 4.295 4.480 -0.005 0.000 0.264 460 M C 1.945 178.191 176.300 -0.090 0.000 1.064 460 M CA 1.470 56.743 55.300 -0.044 0.000 1.093 460 M CB -0.141 32.418 32.600 -0.069 0.000 1.401 460 M HN 0.295 nan 8.290 nan 0.000 0.440 461 L N -0.492 120.635 121.223 -0.160 0.000 2.554 461 L HA -0.078 4.259 4.340 -0.005 0.000 0.226 461 L C 1.980 178.864 176.870 0.023 0.000 1.137 461 L CA 0.131 54.825 54.840 -0.244 0.000 0.863 461 L CB -0.375 41.386 42.059 -0.497 0.000 0.985 461 L HN 0.344 nan 8.230 nan 0.000 0.451 462 L N -1.012 120.259 121.223 0.079 0.000 2.141 462 L HA -0.164 4.173 4.340 -0.005 0.000 0.209 462 L C 2.642 179.592 176.870 0.133 0.000 1.094 462 L CA 0.816 55.728 54.840 0.119 0.000 0.763 462 L CB -0.396 41.718 42.059 0.092 0.000 0.908 462 L HN 0.211 nan 8.230 nan 0.000 0.437 463 S N -1.321 114.464 115.700 0.142 0.000 2.356 463 S HA -0.194 4.274 4.470 -0.005 0.000 0.223 463 S C 1.824 176.548 174.600 0.207 0.000 1.032 463 S CA 1.035 59.328 58.200 0.154 0.000 1.005 463 S CB -0.410 62.880 63.200 0.149 0.000 0.867 463 S HN 0.524 nan 8.310 nan 0.000 0.449 464 H N -0.071 119.028 119.070 0.047 0.000 2.389 464 H HA -0.015 4.538 4.556 -0.005 0.000 0.299 464 H C 2.185 177.580 175.328 0.111 0.000 1.081 464 H CA 1.363 57.459 56.048 0.079 0.000 1.345 464 H CB -0.104 29.679 29.762 0.035 0.000 1.393 464 H HN 0.216 nan 8.280 nan 0.000 0.520 465 V N 1.120 121.177 119.914 0.239 0.000 2.270 465 V HA -0.249 3.868 4.120 -0.005 0.000 0.245 465 V C 2.550 178.710 176.094 0.111 0.000 1.043 465 V CA 1.936 64.334 62.300 0.165 0.000 1.014 465 V CB -0.452 31.468 31.823 0.163 0.000 0.645 465 V HN 0.245 nan 8.190 nan 0.000 0.447 466 R N -0.356 120.214 120.500 0.117 0.000 2.127 466 R HA -0.206 4.131 4.340 -0.005 0.000 0.238 466 R C 2.281 178.640 176.300 0.099 0.000 1.134 466 R CA 1.957 58.111 56.100 0.089 0.000 0.975 466 R CB -0.875 29.483 30.300 0.097 0.000 0.865 466 R HN 0.744 nan 8.270 nan 0.000 0.447 467 H N -0.931 118.143 119.070 0.007 0.000 2.307 467 H HA 0.011 4.564 4.556 -0.005 0.000 0.303 467 H C 1.634 176.943 175.328 -0.031 0.000 1.073 467 H CA 1.226 57.260 56.048 -0.023 0.000 1.338 467 H CB 0.070 29.803 29.762 -0.048 0.000 1.389 467 H HN 0.360 nan 8.280 nan 0.000 0.503 468 A N 0.233 123.027 122.820 -0.044 0.000 1.948 468 A HA -0.219 4.098 4.320 -0.005 0.000 0.220 468 A C 2.640 180.146 177.584 -0.130 0.000 1.177 468 A CA 1.957 53.930 52.037 -0.107 0.000 0.636 468 A CB -0.955 18.042 19.000 -0.006 0.000 0.815 468 A HN 0.513 nan 8.150 nan 0.000 0.449 469 S N -0.126 115.508 115.700 -0.110 0.000 2.368 469 S HA -0.204 4.263 4.470 -0.005 0.000 0.225 469 S C 1.801 176.258 174.600 -0.239 0.000 1.030 469 S CA 1.712 59.802 58.200 -0.183 0.000 0.999 469 S CB -0.681 62.420 63.200 -0.165 0.000 0.844 469 S HN 0.756 nan 8.310 nan 0.000 0.459 470 N N 0.182 118.766 118.700 -0.194 0.000 2.166 470 N HA -0.046 4.691 4.740 -0.005 0.000 0.186 470 N C 1.785 177.185 175.510 -0.184 0.000 1.019 470 N CA 0.972 53.904 53.050 -0.196 0.000 0.856 470 N CB 0.019 38.449 38.487 -0.095 0.000 0.993 470 N HN 0.245 nan 8.380 nan 0.000 0.426 471 K N 0.515 120.789 120.400 -0.211 0.000 2.076 471 K HA 0.038 4.355 4.320 -0.005 0.000 0.204 471 K C 2.140 178.689 176.600 -0.086 0.000 1.051 471 K CA 0.745 56.936 56.287 -0.161 0.000 0.949 471 K CB -0.739 31.630 32.500 -0.219 0.000 0.726 471 K HN 0.195 nan 8.250 nan 0.000 0.443 472 G N 1.221 109.954 108.800 -0.110 0.000 2.440 472 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.218 472 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.218 472 G C 1.631 176.506 174.900 -0.041 0.000 1.154 472 G CA 0.755 45.814 45.100 -0.069 0.000 0.767 472 G HN 0.183 nan 8.290 nan 0.000 0.552 473 M N -0.168 119.348 119.600 -0.139 0.000 2.254 473 M HA 0.042 4.519 4.480 -0.005 0.000 0.265 473 M C 2.428 178.711 176.300 -0.028 0.000 1.066 473 M CA 0.951 56.187 55.300 -0.107 0.000 1.123 473 M CB -0.159 32.289 32.600 -0.253 0.000 1.388 473 M HN 0.309 nan 8.290 nan 0.000 0.425 474 E N -0.025 120.147 120.200 -0.045 0.000 2.031 474 E HA -0.266 4.081 4.350 -0.005 0.000 0.193 474 E C 2.032 178.634 176.600 0.004 0.000 0.994 474 E CA 1.210 57.596 56.400 -0.023 0.000 0.800 474 E CB -0.219 29.461 29.700 -0.034 0.000 0.752 474 E HN 0.517 nan 8.360 nan 0.000 0.447 475 H N 0.759 119.794 119.070 -0.058 0.000 2.353 475 H HA -0.179 4.375 4.556 -0.005 0.000 0.298 475 H C 2.319 177.627 175.328 -0.033 0.000 1.103 475 H CA 1.674 57.693 56.048 -0.049 0.000 1.293 475 H CB -0.102 29.627 29.762 -0.054 0.000 1.372 475 H HN 0.222 nan 8.280 nan 0.000 0.501 476 L N 0.823 122.123 121.223 0.128 0.000 2.027 476 L HA -0.117 4.220 4.340 -0.005 0.000 0.206 476 L C 2.631 179.502 176.870 0.001 0.000 1.074 476 L CA 1.385 56.281 54.840 0.093 0.000 0.745 476 L CB -1.082 41.070 42.059 0.154 0.000 0.898 476 L HN 0.295 nan 8.230 nan 0.000 0.433 477 L N 0.079 121.304 121.223 0.003 0.000 2.079 477 L HA -0.247 4.090 4.340 -0.005 0.000 0.210 477 L C 2.333 179.166 176.870 -0.062 0.000 1.081 477 L CA 2.044 56.874 54.840 -0.016 0.000 0.752 477 L CB -1.087 40.971 42.059 -0.001 0.000 0.896 477 L HN 0.560 nan 8.230 nan 0.000 0.433 478 N N -0.862 117.778 118.700 -0.101 0.000 2.120 478 N HA -0.198 4.539 4.740 -0.005 0.000 0.188 478 N C 1.752 177.167 175.510 -0.158 0.000 1.024 478 N CA 1.643 54.611 53.050 -0.137 0.000 0.852 478 N CB 0.014 38.389 38.487 -0.186 0.000 1.003 478 N HN 0.321 nan 8.380 nan 0.000 0.424 479 M N 1.347 120.825 119.600 -0.204 0.000 2.213 479 M HA -0.107 4.370 4.480 -0.005 0.000 0.263 479 M C 2.122 178.361 176.300 -0.102 0.000 1.062 479 M CA 1.027 56.229 55.300 -0.163 0.000 1.105 479 M CB -0.881 31.630 32.600 -0.148 0.000 1.385 479 M HN 0.208 nan 8.290 nan 0.000 0.417 480 K N 0.051 120.395 120.400 -0.093 0.000 2.001 480 K HA -0.128 4.189 4.320 -0.005 0.000 0.208 480 K C 2.036 178.586 176.600 -0.084 0.000 1.048 480 K CA 1.665 57.893 56.287 -0.099 0.000 0.932 480 K CB -0.024 32.411 32.500 -0.110 0.000 0.715 480 K HN 0.319 nan 8.250 nan 0.000 0.437 481 C N 1.154 120.412 119.300 -0.071 0.000 2.419 481 C HA -0.003 4.454 4.460 -0.005 0.000 0.281 481 C C 2.340 177.301 174.990 -0.048 0.000 1.336 481 C CA 0.621 59.607 59.018 -0.052 0.000 1.770 481 C CB -0.617 27.096 27.740 -0.045 0.000 1.929 481 C HN 0.461 nan 8.230 nan 0.000 0.509 482 K N 0.752 121.115 120.400 -0.061 0.000 2.432 482 K HA 0.036 4.353 4.320 -0.005 0.000 0.196 482 K C 0.619 177.194 176.600 -0.042 0.000 1.038 482 K CA 0.430 56.684 56.287 -0.055 0.000 0.986 482 K CB -0.525 31.930 32.500 -0.075 0.000 0.782 482 K HN 0.615 nan 8.250 nan 0.000 0.485 483 N N -1.749 116.926 118.700 -0.042 0.000 2.782 483 N HA -0.182 4.555 4.740 -0.005 0.000 0.251 483 N C 0.217 175.714 175.510 -0.023 0.000 1.101 483 N CA 0.354 53.388 53.050 -0.025 0.000 0.764 483 N CB -1.462 37.019 38.487 -0.010 0.000 1.122 483 N HN -0.076 nan 8.380 nan 0.000 0.561 484 V N -0.641 119.251 119.914 -0.037 0.000 2.871 484 V HA 0.080 4.197 4.120 -0.005 0.000 0.256 484 V C 0.935 177.018 176.094 -0.018 0.000 1.082 484 V CA 1.390 63.672 62.300 -0.030 0.000 1.105 484 V CB 0.550 32.344 31.823 -0.049 0.000 0.713 484 V HN 0.346 nan 8.190 nan 0.000 0.473 485 V N 0.349 120.249 119.914 -0.023 0.000 3.098 485 V HA 0.438 4.555 4.120 -0.005 0.000 0.294 485 V C -2.854 173.223 176.094 -0.029 0.000 1.351 485 V CA -1.540 60.753 62.300 -0.011 0.000 0.999 485 V CB 2.917 34.734 31.823 -0.009 0.000 1.104 485 V HN 0.160 nan 8.190 nan 0.000 0.438 486 P HA 0.366 nan 4.420 nan 0.000 0.287 486 P C -1.132 176.105 177.300 -0.106 0.000 1.294 486 P CA -0.086 63.009 63.100 -0.007 0.000 0.776 486 P CB 1.413 33.221 31.700 0.181 0.000 0.889 487 V N 5.918 125.598 119.914 -0.391 0.000 2.350 487 V HA 0.388 4.505 4.120 -0.005 0.000 0.285 487 V C -0.547 175.193 176.094 -0.590 0.000 1.014 487 V CA -0.213 61.892 62.300 -0.326 0.000 0.831 487 V CB 0.232 31.922 31.823 -0.222 0.000 1.000 487 V HN 0.486 nan 8.190 nan 0.000 0.433 488 Y N 0.935 121.230 120.300 -0.009 0.000 2.818 488 Y HA 0.475 5.022 4.550 -0.005 0.000 0.322 488 Y C 0.803 176.685 175.900 -0.031 0.000 1.323 488 Y CA -0.742 57.349 58.100 -0.016 0.000 1.090 488 Y CB 0.958 39.412 38.460 -0.011 0.000 1.328 488 Y HN 0.610 nan 8.280 nan 0.000 0.482 489 D N -0.581 119.930 120.400 0.186 0.000 3.771 489 D HA -0.348 4.289 4.640 -0.005 0.000 0.145 489 D C 1.465 177.766 176.300 0.002 0.000 0.892 489 D CA 1.644 55.685 54.000 0.068 0.000 1.080 489 D CB -0.546 40.283 40.800 0.048 0.000 0.498 489 D HN 0.555 nan 8.370 nan 0.000 0.499 490 L N 0.295 121.499 121.223 -0.032 0.000 1.970 490 L HA -0.214 4.123 4.340 -0.005 0.000 0.212 490 L C 2.883 179.653 176.870 -0.167 0.000 1.071 490 L CA 1.761 56.546 54.840 -0.091 0.000 0.751 490 L CB -0.462 41.541 42.059 -0.094 0.000 0.889 490 L HN 0.427 nan 8.230 nan 0.000 0.432 491 L N -0.039 121.089 121.223 -0.159 0.000 2.013 491 L HA -0.275 4.062 4.340 -0.005 0.000 0.212 491 L C 2.370 179.128 176.870 -0.186 0.000 1.073 491 L CA 1.967 56.672 54.840 -0.225 0.000 0.753 491 L CB -0.871 41.124 42.059 -0.108 0.000 0.890 491 L HN 0.319 nan 8.230 nan 0.000 0.432 492 L N -0.474 120.693 121.223 -0.094 0.000 2.083 492 L HA -0.193 4.144 4.340 -0.005 0.000 0.209 492 L C 2.441 179.284 176.870 -0.045 0.000 1.083 492 L CA 2.001 56.805 54.840 -0.060 0.000 0.752 492 L CB -0.838 41.196 42.059 -0.041 0.000 0.899 492 L HN 0.515 nan 8.230 nan 0.000 0.433 493 E N -1.157 119.006 120.200 -0.062 0.000 2.110 493 E HA -0.218 4.129 4.350 -0.005 0.000 0.193 493 E C 2.010 178.566 176.600 -0.074 0.000 0.988 493 E CA 1.320 57.691 56.400 -0.049 0.000 0.804 493 E CB 0.029 29.700 29.700 -0.049 0.000 0.745 493 E HN 0.430 nan 8.360 nan 0.000 0.458 494 M N 0.068 119.538 119.600 -0.217 0.000 2.288 494 M HA -0.068 4.409 4.480 -0.005 0.000 0.266 494 M C 2.270 178.608 176.300 0.063 0.000 1.072 494 M CA 0.697 55.783 55.300 -0.357 0.000 1.132 494 M CB -0.844 31.025 32.600 -1.219 0.000 1.386 494 M HN 0.211 nan 8.290 nan 0.000 0.432 495 L N 1.372 122.656 121.223 0.101 0.000 2.005 495 L HA -0.117 4.220 4.340 -0.005 0.000 0.207 495 L C 2.031 179.053 176.870 0.254 0.000 1.072 495 L CA 1.846 56.895 54.840 0.349 0.000 0.744 495 L CB -0.885 41.299 42.059 0.209 0.000 0.895 495 L HN 0.274 nan 8.230 nan 0.000 0.433 496 N N -0.011 118.773 118.700 0.139 0.000 2.244 496 N HA -0.063 4.674 4.740 -0.005 0.000 0.183 496 N C 1.571 177.161 175.510 0.133 0.000 1.016 496 N CA 1.222 54.338 53.050 0.110 0.000 0.866 496 N CB -0.242 38.281 38.487 0.060 0.000 0.980 496 N HN 0.467 nan 8.380 nan 0.000 0.430 497 A N -0.248 122.657 122.820 0.141 0.000 2.264 497 A HA -0.118 4.199 4.320 -0.005 0.000 0.207 497 A C 1.573 179.271 177.584 0.190 0.000 1.196 497 A CA 0.917 53.031 52.037 0.129 0.000 0.778 497 A CB -0.404 18.651 19.000 0.092 0.000 0.779 497 A HN 0.309 nan 8.150 nan 0.000 0.483 498 H N -1.679 117.492 119.070 0.170 0.000 2.926 498 H HA 0.153 4.706 4.556 -0.005 0.000 0.249 498 H C 1.224 176.609 175.328 0.094 0.000 0.963 498 H CA 1.234 57.376 56.048 0.157 0.000 1.158 498 H CB 0.597 30.487 29.762 0.214 0.000 1.445 498 H HN 0.155 nan 8.280 nan 0.000 0.452 499 V N 2.161 122.236 119.914 0.268 0.000 3.573 499 V HA 0.028 4.145 4.120 -0.005 0.000 0.270 499 V C 1.029 177.192 176.094 0.116 0.000 1.221 499 V CA 0.354 62.750 62.300 0.159 0.000 1.163 499 V CB -0.673 31.209 31.823 0.098 0.000 0.847 499 V HN 0.052 nan 8.190 nan 0.000 0.468 500 L N 0.000 121.293 121.223 0.116 0.000 2.949 500 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 500 L CA 0.000 54.880 54.840 0.067 0.000 0.813 500 L CB 0.000 42.092 42.059 0.055 0.000 0.961 500 L HN 0.000 nan 8.230 nan 0.000 0.502