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 1u3q_1_A DATA FIRST_RESID 263 DATA SEQUENCE LSPEQLVLTL LEAEPPHVLI SRPSAPFTEA SMMMSLTKLA DKELVHMISW DATA SEQUENCE AKKIPGFVEL SLFDQVRLLE SCWMEVLMMG LMWRSIDHPG KLIFAPDLVL DATA SEQUENCE DRDEGKCVEG ILEIFDMLLA TTSRFRELKL QHKEYLCVKA MILLNSSMYX DATA SEQUENCE XXXXXXXXDS SRKLAHLLNA VTDALVWVIA KSGISSQQQS MRLANLLMLL DATA SEQUENCE SHVRHASNKG MEHLLNMKCK NVVPVYDLLL EMLNA 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 0.000 176.800 176.870 -0.117 0.000 1.165 263 L CA 0.000 54.790 54.840 -0.084 0.000 0.813 263 L CB 0.000 42.007 42.059 -0.086 0.000 0.961 264 S N 1.627 117.237 115.700 -0.151 0.000 2.632 264 S HA 0.671 5.134 4.470 -0.011 0.000 0.271 264 S C -2.097 172.325 174.600 -0.297 0.000 1.260 264 S CA -1.059 57.012 58.200 -0.215 0.000 1.010 264 S CB 1.345 64.405 63.200 -0.234 0.000 0.965 264 S HN 0.531 nan 8.310 nan 0.000 0.534 265 P HA -0.227 nan 4.420 nan 0.000 0.216 265 P C 1.506 178.463 177.300 -0.573 0.000 1.167 265 P CA 1.674 64.494 63.100 -0.466 0.000 0.914 265 P CB -0.018 31.287 31.700 -0.657 0.000 0.793 266 E N -0.778 118.816 120.200 -1.010 0.000 2.130 266 E HA -0.289 4.054 4.350 -0.011 0.000 0.196 266 E C 1.968 178.414 176.600 -0.256 0.000 0.998 266 E CA 1.191 57.163 56.400 -0.714 0.000 0.806 266 E CB -0.209 29.120 29.700 -0.618 0.000 0.738 266 E HN 0.191 nan 8.360 nan 0.000 0.459 267 Q N 0.040 119.701 119.800 -0.233 0.000 2.187 267 Q HA -0.097 4.237 4.340 -0.011 0.000 0.199 267 Q C 2.219 178.159 176.000 -0.101 0.000 0.957 267 Q CA 0.498 56.224 55.803 -0.128 0.000 0.857 267 Q CB -0.193 28.475 28.738 -0.116 0.000 0.929 267 Q HN 0.304 nan 8.270 nan 0.000 0.453 268 L N 0.056 121.204 121.223 -0.124 0.000 2.056 268 L HA -0.085 4.249 4.340 -0.011 0.000 0.207 268 L C 2.078 178.914 176.870 -0.058 0.000 1.078 268 L CA 1.294 56.079 54.840 -0.091 0.000 0.749 268 L CB -0.605 41.394 42.059 -0.101 0.000 0.901 268 L HN -0.085 nan 8.230 nan 0.000 0.433 269 V N -0.407 119.488 119.914 -0.032 0.000 2.515 269 V HA -0.264 3.849 4.120 -0.011 0.000 0.250 269 V C 2.536 178.647 176.094 0.028 0.000 1.058 269 V CA 1.637 63.954 62.300 0.029 0.000 1.064 269 V CB -0.469 31.445 31.823 0.151 0.000 0.675 269 V HN 0.417 nan 8.190 nan 0.000 0.461 270 L N -0.575 120.655 121.223 0.012 0.000 2.109 270 L HA -0.119 4.215 4.340 -0.011 0.000 0.207 270 L C 2.599 179.471 176.870 0.004 0.000 1.086 270 L CA 1.661 56.513 54.840 0.020 0.000 0.760 270 L CB -0.840 41.224 42.059 0.008 0.000 0.910 270 L HN 0.347 nan 8.230 nan 0.000 0.437 271 T N 0.475 115.016 114.554 -0.022 0.000 2.746 271 T HA -0.143 4.200 4.350 -0.011 0.000 0.267 271 T C 1.992 176.671 174.700 -0.036 0.000 1.039 271 T CA 1.112 63.191 62.100 -0.035 0.000 1.142 271 T CB -0.187 68.646 68.868 -0.058 0.000 0.866 271 T HN 0.191 nan 8.240 nan 0.000 0.444 272 L N 0.436 121.636 121.223 -0.038 0.000 2.046 272 L HA -0.058 4.276 4.340 -0.011 0.000 0.208 272 L C 2.492 179.378 176.870 0.026 0.000 1.077 272 L CA 0.867 55.688 54.840 -0.032 0.000 0.747 272 L CB -0.682 41.346 42.059 -0.051 0.000 0.896 272 L HN 0.240 nan 8.230 nan 0.000 0.432 273 L N 0.019 121.266 121.223 0.040 0.000 2.046 273 L HA -0.207 4.127 4.340 -0.011 0.000 0.208 273 L C 2.524 179.445 176.870 0.084 0.000 1.077 273 L CA 1.827 56.722 54.840 0.091 0.000 0.747 273 L CB -0.743 41.382 42.059 0.110 0.000 0.896 273 L HN 0.216 nan 8.230 nan 0.000 0.432 274 E N -0.147 120.084 120.200 0.052 0.000 2.204 274 E HA -0.181 4.162 4.350 -0.011 0.000 0.194 274 E C 1.971 178.605 176.600 0.056 0.000 0.989 274 E CA 1.062 57.488 56.400 0.043 0.000 0.824 274 E CB 0.011 29.723 29.700 0.020 0.000 0.756 274 E HN 0.644 nan 8.360 nan 0.000 0.477 275 A N 0.977 123.835 122.820 0.063 0.000 2.014 275 A HA -0.076 4.237 4.320 -0.011 0.000 0.218 275 A C 1.056 178.800 177.584 0.266 0.000 1.163 275 A CA 0.251 52.352 52.037 0.106 0.000 0.652 275 A CB -0.145 18.847 19.000 -0.013 0.000 0.808 275 A HN 0.059 nan 8.150 nan 0.000 0.449 276 E N 1.302 121.635 120.200 0.222 0.000 2.694 276 E HA 0.064 4.408 4.350 -0.011 0.000 0.250 276 E C -2.046 174.618 176.600 0.107 0.000 0.963 276 E CA -0.862 55.644 56.400 0.177 0.000 0.949 276 E CB 0.424 30.215 29.700 0.152 0.000 0.911 276 E HN 0.443 nan 8.360 nan 0.000 0.500 277 P HA 0.415 nan 4.420 nan 0.000 0.281 277 P C -2.551 174.673 177.300 -0.126 0.000 1.281 277 P CA -1.614 61.456 63.100 -0.049 0.000 0.811 277 P CB 0.049 31.716 31.700 -0.054 0.000 1.154 278 P HA 0.236 nan 4.420 nan 0.000 0.274 278 P C -0.380 176.858 177.300 -0.103 0.000 1.246 278 P CA -0.012 62.957 63.100 -0.219 0.000 0.795 278 P CB 0.112 31.677 31.700 -0.224 0.000 1.006 279 H N -0.910 118.123 119.070 -0.061 0.000 2.582 279 H HA 0.249 4.799 4.556 -0.010 0.000 0.345 279 H C -0.260 175.098 175.328 0.051 0.000 1.104 279 H CA -1.082 54.968 56.048 0.003 0.000 1.390 279 H CB 0.738 30.511 29.762 0.018 0.000 1.461 279 H HN 0.068 nan 8.280 nan 0.000 0.551 280 V N 5.350 125.401 119.914 0.228 0.000 2.461 280 V HA 0.038 4.152 4.120 -0.011 0.000 0.275 280 V C 0.241 176.421 176.094 0.144 0.000 1.047 280 V CA -0.215 62.208 62.300 0.205 0.000 0.955 280 V CB 0.589 32.529 31.823 0.195 0.000 0.988 280 V HN 0.474 nan 8.190 nan 0.000 0.471 281 L N 6.715 128.011 121.223 0.123 0.000 2.292 281 L HA 0.622 4.956 4.340 -0.011 0.000 0.284 281 L C -0.233 176.682 176.870 0.076 0.000 1.065 281 L CA 0.017 54.912 54.840 0.092 0.000 0.806 281 L CB 1.250 43.355 42.059 0.078 0.000 1.175 281 L HN 0.554 nan 8.230 nan 0.000 0.431 282 I N 1.322 121.934 120.570 0.070 0.000 2.894 282 I HA 0.482 4.646 4.170 -0.011 0.000 0.302 282 I C -0.885 175.266 176.117 0.057 0.000 1.188 282 I CA -0.039 61.298 61.300 0.063 0.000 1.014 282 I CB 2.542 40.585 38.000 0.073 0.000 1.242 282 I HN 0.552 nan 8.210 nan 0.000 0.430 283 S N 3.425 119.152 115.700 0.045 0.000 2.634 283 S HA 0.578 5.042 4.470 -0.011 0.000 0.296 283 S C -0.769 173.843 174.600 0.020 0.000 1.104 283 S CA -0.677 57.541 58.200 0.030 0.000 0.920 283 S CB 1.932 65.136 63.200 0.008 0.000 1.111 283 S HN 0.585 nan 8.310 nan 0.000 0.493 284 R N 2.676 123.166 120.500 -0.016 0.000 2.585 284 R HA 0.160 4.494 4.340 -0.011 0.000 0.275 284 R C -1.929 174.264 176.300 -0.179 0.000 1.018 284 R CA -0.785 55.235 56.100 -0.133 0.000 1.072 284 R CB 0.042 30.232 30.300 -0.183 0.000 0.953 284 R HN 0.379 nan 8.270 nan 0.000 0.419 285 P HA 0.007 nan 4.420 nan 0.000 0.274 285 P C -0.112 177.078 177.300 -0.184 0.000 1.264 285 P CA -0.223 62.767 63.100 -0.183 0.000 0.795 285 P CB 0.577 32.172 31.700 -0.175 0.000 1.064 286 S N -0.371 115.260 115.700 -0.116 0.000 2.354 286 S HA -0.047 4.417 4.470 -0.011 0.000 0.219 286 S C 1.253 175.787 174.600 -0.111 0.000 1.035 286 S CA 1.472 59.617 58.200 -0.092 0.000 1.037 286 S CB -0.810 62.355 63.200 -0.058 0.000 0.956 286 S HN 0.813 nan 8.310 nan 0.000 0.428 287 A N 1.945 124.699 122.820 -0.109 0.000 2.248 287 A HA 0.640 4.953 4.320 -0.011 0.000 0.316 287 A C -2.312 175.179 177.584 -0.155 0.000 1.101 287 A CA -1.763 50.214 52.037 -0.100 0.000 0.875 287 A CB -0.329 18.637 19.000 -0.056 0.000 1.207 287 A HN 0.236 nan 8.150 nan 0.000 0.504 288 P HA 0.012 nan 4.420 nan 0.000 0.270 288 P C -0.740 176.516 177.300 -0.073 0.000 1.221 288 P CA 0.144 63.179 63.100 -0.110 0.000 0.788 288 P CB 0.109 31.794 31.700 -0.025 0.000 0.904 289 F N 0.766 120.717 119.950 0.002 0.000 2.541 289 F HA 0.105 4.627 4.527 -0.009 0.000 0.378 289 F C 1.673 177.472 175.800 -0.002 0.000 1.068 289 F CA 0.433 58.433 58.000 -0.000 0.000 1.199 289 F CB -0.303 38.700 39.000 0.005 0.000 1.091 289 F HN 0.201 nan 8.300 nan 0.000 0.555 290 T N -0.176 114.539 114.554 0.268 0.000 2.943 290 T HA 0.241 4.585 4.350 -0.011 0.000 0.284 290 T C 1.083 175.844 174.700 0.102 0.000 1.015 290 T CA -0.728 61.452 62.100 0.133 0.000 1.042 290 T CB 1.471 70.392 68.868 0.089 0.000 1.055 290 T HN 0.728 nan 8.240 nan 0.000 0.500 291 E N 0.852 121.078 120.200 0.044 0.000 2.118 291 E HA -0.181 4.163 4.350 -0.011 0.000 0.195 291 E C 2.169 178.773 176.600 0.007 0.000 0.992 291 E CA 1.350 57.753 56.400 0.006 0.000 0.804 291 E CB -0.479 29.221 29.700 -0.001 0.000 0.741 291 E HN 0.819 nan 8.360 nan 0.000 0.458 292 A N 0.793 123.628 122.820 0.026 0.000 1.898 292 A HA -0.170 4.144 4.320 -0.011 0.000 0.216 292 A C 2.342 179.949 177.584 0.039 0.000 1.181 292 A CA 1.935 53.985 52.037 0.022 0.000 0.620 292 A CB -0.697 18.314 19.000 0.019 0.000 0.819 292 A HN 0.449 nan 8.150 nan 0.000 0.442 293 S N -0.576 115.177 115.700 0.088 0.000 2.383 293 S HA -0.188 4.275 4.470 -0.011 0.000 0.227 293 S C 2.051 176.759 174.600 0.179 0.000 1.026 293 S CA 1.651 59.939 58.200 0.147 0.000 0.981 293 S CB -0.570 62.750 63.200 0.201 0.000 0.818 293 S HN 0.523 nan 8.310 nan 0.000 0.472 294 M N 0.425 120.070 119.600 0.076 0.000 2.159 294 M HA 0.044 4.518 4.480 -0.011 0.000 0.263 294 M C 2.041 178.230 176.300 -0.185 0.000 1.063 294 M CA 1.459 56.575 55.300 -0.308 0.000 1.110 294 M CB -0.254 32.020 32.600 -0.543 0.000 1.374 294 M HN 0.211 nan 8.290 nan 0.000 0.411 295 M N -0.483 119.071 119.600 -0.077 0.000 2.200 295 M HA -0.114 4.360 4.480 -0.011 0.000 0.265 295 M C 2.233 178.524 176.300 -0.014 0.000 1.066 295 M CA 1.288 56.567 55.300 -0.035 0.000 1.127 295 M CB -1.032 31.568 32.600 0.000 0.000 1.379 295 M HN 0.470 nan 8.290 nan 0.000 0.420 296 M N -0.119 119.481 119.600 0.001 0.000 2.159 296 M HA -0.120 4.354 4.480 -0.011 0.000 0.263 296 M C 1.921 178.230 176.300 0.014 0.000 1.063 296 M CA 1.559 56.862 55.300 0.005 0.000 1.110 296 M CB -0.557 32.050 32.600 0.011 0.000 1.374 296 M HN 0.137 nan 8.290 nan 0.000 0.411 297 S N 0.987 116.703 115.700 0.025 0.000 2.368 297 S HA -0.038 4.425 4.470 -0.011 0.000 0.224 297 S C 1.929 176.510 174.600 -0.031 0.000 1.029 297 S CA 1.051 59.269 58.200 0.029 0.000 0.988 297 S CB -0.195 63.063 63.200 0.096 0.000 0.838 297 S HN 0.522 nan 8.310 nan 0.000 0.462 298 L N 1.181 122.353 121.223 -0.085 0.000 2.095 298 L HA -0.051 4.282 4.340 -0.011 0.000 0.204 298 L C 2.904 179.791 176.870 0.028 0.000 1.080 298 L CA 1.535 56.325 54.840 -0.083 0.000 0.759 298 L CB -1.240 40.744 42.059 -0.126 0.000 0.914 298 L HN 0.434 nan 8.230 nan 0.000 0.439 299 T N -2.727 111.848 114.554 0.036 0.000 2.995 299 T HA -0.179 4.164 4.350 -0.011 0.000 0.269 299 T C 1.817 176.544 174.700 0.044 0.000 1.091 299 T CA 0.933 63.071 62.100 0.063 0.000 1.128 299 T CB -0.072 68.829 68.868 0.054 0.000 0.891 299 T HN 0.206 nan 8.240 nan 0.000 0.492 300 K N 0.172 120.589 120.400 0.029 0.000 2.062 300 K HA 0.070 4.384 4.320 -0.011 0.000 0.205 300 K C 2.193 178.818 176.600 0.041 0.000 1.051 300 K CA 0.816 57.118 56.287 0.025 0.000 0.941 300 K CB -0.263 32.249 32.500 0.020 0.000 0.719 300 K HN 0.290 nan 8.250 nan 0.000 0.440 301 L N 1.114 122.370 121.223 0.056 0.000 2.005 301 L HA -0.033 4.301 4.340 -0.011 0.000 0.207 301 L C 2.206 179.138 176.870 0.102 0.000 1.072 301 L CA 2.115 57.005 54.840 0.084 0.000 0.744 301 L CB -0.872 41.249 42.059 0.103 0.000 0.895 301 L HN 0.205 nan 8.230 nan 0.000 0.433 302 A N -0.437 122.458 122.820 0.125 0.000 1.851 302 A HA -0.334 3.980 4.320 -0.011 0.000 0.216 302 A C 2.120 179.756 177.584 0.086 0.000 1.195 302 A CA 2.117 54.251 52.037 0.162 0.000 0.622 302 A CB -1.349 17.798 19.000 0.245 0.000 0.831 302 A HN 0.620 nan 8.150 nan 0.000 0.444 303 D N -0.543 119.880 120.400 0.037 0.000 2.149 303 D HA -0.201 4.433 4.640 -0.011 0.000 0.194 303 D C 1.844 178.133 176.300 -0.018 0.000 1.001 303 D CA 2.034 56.026 54.000 -0.014 0.000 0.849 303 D CB -0.136 40.658 40.800 -0.010 0.000 0.939 303 D HN 0.557 nan 8.370 nan 0.000 0.449 304 K N -0.303 120.097 120.400 -0.001 0.000 2.228 304 K HA -0.008 4.306 4.320 -0.011 0.000 0.202 304 K C 2.111 178.681 176.600 -0.050 0.000 1.051 304 K CA 0.821 57.085 56.287 -0.037 0.000 0.960 304 K CB 0.051 32.548 32.500 -0.004 0.000 0.743 304 K HN 0.301 nan 8.250 nan 0.000 0.458 305 E N 0.928 121.158 120.200 0.049 0.000 2.216 305 E HA -0.056 4.288 4.350 -0.011 0.000 0.192 305 E C 1.835 178.491 176.600 0.093 0.000 0.988 305 E CA 0.471 56.941 56.400 0.117 0.000 0.834 305 E CB 0.037 29.821 29.700 0.140 0.000 0.772 305 E HN 0.233 nan 8.360 nan 0.000 0.479 306 L N 0.598 121.850 121.223 0.049 0.000 2.131 306 L HA -0.154 4.180 4.340 -0.011 0.000 0.210 306 L C 2.360 179.246 176.870 0.027 0.000 1.092 306 L CA 0.666 55.531 54.840 0.042 0.000 0.759 306 L CB -0.385 41.652 42.059 -0.038 0.000 0.903 306 L HN 0.063 nan 8.230 nan 0.000 0.435 307 V N -0.990 118.898 119.914 -0.043 0.000 2.427 307 V HA -0.262 3.852 4.120 -0.011 0.000 0.248 307 V C 2.462 178.557 176.094 0.000 0.000 1.051 307 V CA 1.502 63.762 62.300 -0.067 0.000 1.048 307 V CB -0.769 30.951 31.823 -0.173 0.000 0.666 307 V HN 0.448 nan 8.190 nan 0.000 0.456 308 H N -1.045 118.068 119.070 0.071 0.000 2.395 308 H HA 0.015 4.564 4.556 -0.011 0.000 0.299 308 H C 2.152 177.555 175.328 0.125 0.000 1.070 308 H CA 1.623 57.723 56.048 0.087 0.000 1.356 308 H CB -0.229 29.576 29.762 0.073 0.000 1.401 308 H HN 0.349 nan 8.280 nan 0.000 0.524 309 M N 0.358 120.097 119.600 0.232 0.000 2.213 309 M HA -0.113 4.360 4.480 -0.011 0.000 0.263 309 M C 1.745 178.238 176.300 0.322 0.000 1.062 309 M CA 1.285 56.731 55.300 0.244 0.000 1.105 309 M CB -0.053 32.644 32.600 0.163 0.000 1.385 309 M HN 0.113 nan 8.290 nan 0.000 0.417 310 I N -0.624 120.064 120.570 0.197 0.000 2.252 310 I HA -0.239 3.924 4.170 -0.011 0.000 0.245 310 I C 2.224 178.403 176.117 0.104 0.000 1.102 310 I CA 1.087 62.466 61.300 0.132 0.000 1.385 310 I CB -0.432 37.627 38.000 0.098 0.000 1.064 310 I HN 0.247 nan 8.210 nan 0.000 0.414 311 S N 0.136 115.923 115.700 0.144 0.000 2.383 311 S HA -0.219 4.244 4.470 -0.011 0.000 0.227 311 S C 1.540 176.206 174.600 0.110 0.000 1.026 311 S CA 1.193 59.465 58.200 0.119 0.000 0.981 311 S CB -0.503 62.789 63.200 0.153 0.000 0.818 311 S HN 0.620 nan 8.310 nan 0.000 0.472 312 W N 2.837 124.119 121.300 -0.030 0.000 2.333 312 W HA -0.169 4.485 4.660 -0.010 0.000 0.316 312 W C 2.436 178.855 176.519 -0.166 0.000 1.215 312 W CA 1.452 58.754 57.345 -0.072 0.000 1.278 312 W CB -0.839 28.589 29.460 -0.053 0.000 1.154 312 W HN 0.220 nan 8.180 nan 0.000 0.486 313 A N 0.737 123.301 122.820 -0.426 0.000 1.940 313 A HA -0.222 4.092 4.320 -0.011 0.000 0.219 313 A C 1.933 179.020 177.584 -0.829 0.000 1.176 313 A CA 2.051 53.434 52.037 -1.090 0.000 0.631 313 A CB -0.778 17.507 19.000 -1.193 0.000 0.814 313 A HN 0.454 nan 8.150 nan 0.000 0.446 314 K N -0.372 119.824 120.400 -0.340 0.000 2.362 314 K HA -0.055 4.259 4.320 -0.011 0.000 0.200 314 K C 1.277 177.828 176.600 -0.081 0.000 1.046 314 K CA 1.167 57.421 56.287 -0.054 0.000 0.952 314 K CB -0.051 32.473 32.500 0.039 0.000 0.753 314 K HN 0.408 nan 8.250 nan 0.000 0.466 315 K N 0.482 120.776 120.400 -0.177 0.000 2.374 315 K HA 0.182 4.496 4.320 -0.011 0.000 0.196 315 K C 0.198 176.677 176.600 -0.201 0.000 1.023 315 K CA -0.016 56.188 56.287 -0.139 0.000 1.103 315 K CB 0.408 32.851 32.500 -0.095 0.000 0.848 315 K HN 0.051 nan 8.250 nan 0.000 0.528 316 I N 2.723 123.105 120.570 -0.313 0.000 2.474 316 I HA 0.107 4.271 4.170 -0.011 0.000 0.287 316 I C -2.246 173.794 176.117 -0.128 0.000 1.048 316 I CA -2.584 58.533 61.300 -0.304 0.000 1.383 316 I CB 0.923 38.625 38.000 -0.497 0.000 1.412 316 I HN -0.266 nan 8.210 nan 0.000 0.531 317 P HA 0.021 nan 4.420 nan 0.000 0.256 317 P C 0.709 178.000 177.300 -0.016 0.000 1.189 317 P CA 0.801 63.869 63.100 -0.052 0.000 0.808 317 P CB 0.267 31.928 31.700 -0.065 0.000 0.793 318 G N 2.953 111.759 108.800 0.011 0.000 2.234 318 G HA2 -0.371 3.583 3.960 -0.011 0.000 0.235 318 G HA3 -0.371 3.583 3.960 -0.011 0.000 0.235 318 G C 0.835 175.758 174.900 0.039 0.000 0.997 318 G CA 0.082 45.196 45.100 0.023 0.000 0.623 318 G HN 0.474 nan 8.290 nan 0.000 0.514 319 F N 2.222 122.117 119.950 -0.090 0.000 2.102 319 F HA -0.035 4.486 4.527 -0.011 0.000 0.298 319 F C 2.729 178.489 175.800 -0.067 0.000 1.105 319 F CA 3.120 61.066 58.000 -0.090 0.000 1.239 319 F CB -0.180 38.736 39.000 -0.140 0.000 0.991 319 F HN 0.468 nan 8.300 nan 0.000 0.474 320 V N -2.223 117.751 119.914 0.100 0.000 3.141 320 V HA -0.108 4.006 4.120 -0.011 0.000 0.265 320 V C 1.599 177.651 176.094 -0.071 0.000 1.126 320 V CA 1.680 63.985 62.300 0.009 0.000 1.141 320 V CB -0.784 31.072 31.823 0.055 0.000 0.743 320 V HN 0.220 nan 8.190 nan 0.000 0.492 321 E N 0.503 120.662 120.200 -0.069 0.000 2.442 321 E HA 0.302 4.646 4.350 -0.011 0.000 0.195 321 E C 0.802 177.337 176.600 -0.108 0.000 1.030 321 E CA 0.050 56.408 56.400 -0.070 0.000 0.869 321 E CB -0.137 29.538 29.700 -0.040 0.000 0.857 321 E HN 0.666 nan 8.360 nan 0.000 0.505 322 L N 0.693 121.807 121.223 -0.180 0.000 2.476 322 L HA 0.158 4.492 4.340 -0.011 0.000 0.255 322 L C 0.857 177.611 176.870 -0.193 0.000 1.218 322 L CA -0.564 54.152 54.840 -0.208 0.000 0.819 322 L CB 0.424 42.281 42.059 -0.337 0.000 1.119 322 L HN 0.045 nan 8.230 nan 0.000 0.485 323 S N 0.294 115.909 115.700 -0.141 0.000 2.593 323 S HA 0.062 4.525 4.470 -0.011 0.000 0.269 323 S C 0.800 175.308 174.600 -0.154 0.000 1.334 323 S CA -0.639 57.504 58.200 -0.095 0.000 1.015 323 S CB 0.975 64.178 63.200 0.005 0.000 0.912 323 S HN 0.542 nan 8.310 nan 0.000 0.541 324 L N 1.552 122.657 121.223 -0.198 0.000 1.990 324 L HA 0.007 4.341 4.340 -0.011 0.000 0.213 324 L C 2.012 178.694 176.870 -0.313 0.000 1.072 324 L CA 1.859 56.508 54.840 -0.319 0.000 0.755 324 L CB -1.224 40.543 42.059 -0.487 0.000 0.889 324 L HN 0.831 nan 8.230 nan 0.000 0.432 325 F N -0.259 119.666 119.950 -0.042 0.000 2.171 325 F HA -0.193 4.327 4.527 -0.011 0.000 0.300 325 F C 2.330 178.115 175.800 -0.025 0.000 1.090 325 F CA 1.266 59.254 58.000 -0.020 0.000 1.293 325 F CB -0.604 38.391 39.000 -0.008 0.000 1.013 325 F HN 0.170 nan 8.300 nan 0.000 0.486 326 D N 0.032 120.487 120.400 0.093 0.000 2.097 326 D HA -0.155 4.479 4.640 -0.011 0.000 0.197 326 D C 2.216 178.476 176.300 -0.066 0.000 0.984 326 D CA 1.097 55.104 54.000 0.011 0.000 0.826 326 D CB -0.514 40.249 40.800 -0.061 0.000 0.973 326 D HN 0.342 nan 8.370 nan 0.000 0.460 327 Q N 0.192 119.855 119.800 -0.228 0.000 2.045 327 Q HA -0.139 4.195 4.340 -0.011 0.000 0.206 327 Q C 2.367 178.412 176.000 0.075 0.000 0.991 327 Q CA 1.198 56.781 55.803 -0.366 0.000 0.851 327 Q CB -0.108 28.351 28.738 -0.465 0.000 0.911 327 Q HN 0.143 nan 8.270 nan 0.000 0.418 328 V N 0.567 120.519 119.914 0.063 0.000 2.427 328 V HA -0.255 3.859 4.120 -0.011 0.000 0.248 328 V C 2.267 178.457 176.094 0.160 0.000 1.051 328 V CA 1.819 64.195 62.300 0.127 0.000 1.048 328 V CB -0.550 31.321 31.823 0.081 0.000 0.666 328 V HN 0.301 nan 8.190 nan 0.000 0.456 329 R N -0.286 120.303 120.500 0.148 0.000 2.081 329 R HA -0.101 4.232 4.340 -0.011 0.000 0.235 329 R C 2.283 178.690 176.300 0.178 0.000 1.131 329 R CA 1.449 57.642 56.100 0.156 0.000 0.960 329 R CB -0.209 30.177 30.300 0.142 0.000 0.856 329 R HN 0.434 nan 8.270 nan 0.000 0.436 330 L N 0.407 121.746 121.223 0.193 0.000 2.027 330 L HA -0.194 4.139 4.340 -0.011 0.000 0.206 330 L C 2.422 179.460 176.870 0.279 0.000 1.074 330 L CA 1.185 56.169 54.840 0.239 0.000 0.745 330 L CB -0.392 41.848 42.059 0.302 0.000 0.898 330 L HN 0.270 nan 8.230 nan 0.000 0.433 331 L N -0.504 120.911 121.223 0.320 0.000 2.046 331 L HA -0.203 4.130 4.340 -0.011 0.000 0.208 331 L C 2.561 179.629 176.870 0.329 0.000 1.077 331 L CA 1.291 56.320 54.840 0.314 0.000 0.747 331 L CB -0.438 41.798 42.059 0.294 0.000 0.896 331 L HN 0.292 nan 8.230 nan 0.000 0.432 332 E N -0.807 119.560 120.200 0.280 0.000 2.106 332 E HA -0.207 4.137 4.350 -0.011 0.000 0.192 332 E C 2.303 179.138 176.600 0.391 0.000 0.984 332 E CA 1.378 57.967 56.400 0.314 0.000 0.806 332 E CB -0.080 29.743 29.700 0.205 0.000 0.750 332 E HN 0.346 nan 8.360 nan 0.000 0.458 333 S N 0.509 116.370 115.700 0.269 0.000 2.406 333 S HA -0.106 4.357 4.470 -0.011 0.000 0.228 333 S C 2.153 176.840 174.600 0.145 0.000 1.020 333 S CA 1.222 59.538 58.200 0.193 0.000 0.965 333 S CB -0.110 63.183 63.200 0.154 0.000 0.798 333 S HN 0.540 nan 8.310 nan 0.000 0.488 334 C N 1.367 120.777 119.300 0.184 0.000 3.183 334 C HA 0.457 4.911 4.460 -0.011 0.000 0.285 334 C C 2.456 177.496 174.990 0.084 0.000 1.313 334 C CA -0.268 58.813 59.018 0.105 0.000 1.711 334 C CB -1.672 26.157 27.740 0.149 0.000 2.135 334 C HN 0.827 nan 8.230 nan 0.000 0.651 335 W N 2.142 123.502 121.300 0.100 0.000 2.290 335 W HA -0.323 4.329 4.660 -0.014 0.000 0.323 335 W C 1.938 178.492 176.519 0.059 0.000 1.260 335 W CA 1.901 59.295 57.345 0.082 0.000 1.266 335 W CB -1.442 28.067 29.460 0.083 0.000 1.149 335 W HN 0.364 nan 8.180 nan 0.000 0.482 336 M N 1.845 120.853 119.600 -0.987 0.000 2.175 336 M HA -0.109 4.364 4.480 -0.011 0.000 0.264 336 M C 2.171 178.271 176.300 -0.334 0.000 1.063 336 M CA 2.101 56.857 55.300 -0.908 0.000 1.119 336 M CB -0.807 31.055 32.600 -1.230 0.000 1.377 336 M HN 0.101 nan 8.290 nan 0.000 0.415 337 E N -1.018 119.039 120.200 -0.238 0.000 2.085 337 E HA -0.184 4.159 4.350 -0.011 0.000 0.194 337 E C 1.902 178.475 176.600 -0.044 0.000 0.994 337 E CA 1.709 58.055 56.400 -0.090 0.000 0.801 337 E CB -0.225 29.453 29.700 -0.036 0.000 0.743 337 E HN 0.383 nan 8.360 nan 0.000 0.453 338 V N 1.424 121.314 119.914 -0.041 0.000 2.358 338 V HA -0.246 3.868 4.120 -0.011 0.000 0.246 338 V C 2.298 178.339 176.094 -0.088 0.000 1.047 338 V CA 1.335 63.585 62.300 -0.083 0.000 1.035 338 V CB -0.404 31.352 31.823 -0.111 0.000 0.658 338 V HN 0.284 nan 8.190 nan 0.000 0.452 339 L N -1.016 120.190 121.223 -0.028 0.000 2.017 339 L HA -0.202 4.132 4.340 -0.011 0.000 0.208 339 L C 2.585 179.445 176.870 -0.016 0.000 1.073 339 L CA 1.791 56.636 54.840 0.007 0.000 0.745 339 L CB -0.484 41.634 42.059 0.097 0.000 0.894 339 L HN 0.322 nan 8.230 nan 0.000 0.432 340 M N -1.274 118.311 119.600 -0.025 0.000 2.159 340 M HA -0.247 4.226 4.480 -0.011 0.000 0.263 340 M C 2.335 178.635 176.300 0.001 0.000 1.063 340 M CA 1.635 56.923 55.300 -0.020 0.000 1.110 340 M CB -0.387 32.209 32.600 -0.006 0.000 1.374 340 M HN 0.262 nan 8.290 nan 0.000 0.411 341 M N 0.867 120.480 119.600 0.022 0.000 2.175 341 M HA -0.009 4.465 4.480 -0.011 0.000 0.264 341 M C 1.998 178.351 176.300 0.089 0.000 1.063 341 M CA 1.844 57.182 55.300 0.063 0.000 1.119 341 M CB -0.842 31.783 32.600 0.041 0.000 1.377 341 M HN 0.205 nan 8.290 nan 0.000 0.415 342 G N 0.014 108.850 108.800 0.060 0.000 2.408 342 G HA2 -0.178 3.776 3.960 -0.011 0.000 0.217 342 G HA3 -0.178 3.776 3.960 -0.011 0.000 0.217 342 G C 1.401 176.283 174.900 -0.030 0.000 1.150 342 G CA 1.017 46.164 45.100 0.079 0.000 0.776 342 G HN 0.499 nan 8.290 nan 0.000 0.542 343 L N 0.410 121.574 121.223 -0.098 0.000 2.046 343 L HA 0.071 4.404 4.340 -0.011 0.000 0.208 343 L C 2.785 179.540 176.870 -0.192 0.000 1.077 343 L CA 1.734 56.438 54.840 -0.228 0.000 0.747 343 L CB -0.416 41.447 42.059 -0.326 0.000 0.896 343 L HN 0.242 nan 8.230 nan 0.000 0.432 344 M N -1.903 117.649 119.600 -0.080 0.000 2.117 344 M HA -0.261 4.213 4.480 -0.011 0.000 0.262 344 M C 2.217 178.498 176.300 -0.032 0.000 1.065 344 M CA 2.282 57.574 55.300 -0.013 0.000 1.114 344 M CB -0.789 31.895 32.600 0.140 0.000 1.361 344 M HN 0.587 nan 8.290 nan 0.000 0.408 345 W N 1.887 123.024 121.300 -0.272 0.000 2.355 345 W HA -0.207 4.446 4.660 -0.011 0.000 0.309 345 W C 2.059 178.406 176.519 -0.287 0.000 1.206 345 W CA 1.536 58.630 57.345 -0.418 0.000 1.284 345 W CB -0.318 28.574 29.460 -0.947 0.000 1.145 345 W HN 0.162 nan 8.180 nan 0.000 0.502 346 R N 0.116 120.422 120.500 -0.323 0.000 2.120 346 R HA -0.113 4.221 4.340 -0.011 0.000 0.234 346 R C 2.161 178.280 176.300 -0.301 0.000 1.123 346 R CA 1.794 57.677 56.100 -0.361 0.000 0.975 346 R CB -0.591 29.529 30.300 -0.301 0.000 0.866 346 R HN 0.058 nan 8.270 nan 0.000 0.446 347 S N 0.724 116.275 115.700 -0.248 0.000 2.524 347 S HA 0.074 4.537 4.470 -0.011 0.000 0.216 347 S C 1.672 176.212 174.600 -0.099 0.000 0.987 347 S CA -0.102 58.007 58.200 -0.151 0.000 0.909 347 S CB 0.067 63.152 63.200 -0.191 0.000 0.781 347 S HN 0.246 nan 8.310 nan 0.000 0.521 348 I N 1.998 122.449 120.570 -0.198 0.000 2.381 348 I HA -0.250 3.914 4.170 -0.011 0.000 0.255 348 I C 0.728 176.729 176.117 -0.193 0.000 1.140 348 I CA 1.421 62.611 61.300 -0.182 0.000 1.404 348 I CB 0.093 37.931 38.000 -0.271 0.000 1.075 348 I HN 0.135 nan 8.210 nan 0.000 0.433 349 D N -1.004 119.248 120.400 -0.246 0.000 2.369 349 D HA 0.080 4.714 4.640 -0.011 0.000 0.211 349 D C -0.216 175.710 176.300 -0.623 0.000 1.077 349 D CA 0.349 54.103 54.000 -0.410 0.000 0.842 349 D CB 0.098 40.592 40.800 -0.510 0.000 0.947 349 D HN 0.469 nan 8.370 nan 0.000 0.509 350 H N 0.585 119.572 119.070 -0.138 0.000 2.423 350 H HA 0.238 4.787 4.556 -0.011 0.000 0.237 350 H C -2.296 172.977 175.328 -0.091 0.000 1.391 350 H CA -1.733 54.252 56.048 -0.106 0.000 1.453 350 H CB 0.672 30.369 29.762 -0.109 0.000 1.484 350 H HN -0.075 nan 8.280 nan 0.000 0.505 351 P HA 0.046 nan 4.420 nan 0.000 0.264 351 P C 1.083 178.378 177.300 -0.007 0.000 1.193 351 P CA 1.111 64.196 63.100 -0.025 0.000 0.763 351 P CB 1.079 32.755 31.700 -0.040 0.000 0.810 352 G N 2.298 111.091 108.800 -0.011 0.000 2.175 352 G HA2 -0.210 3.743 3.960 -0.011 0.000 0.244 352 G HA3 -0.210 3.743 3.960 -0.011 0.000 0.244 352 G C -0.065 174.833 174.900 -0.004 0.000 0.982 352 G CA 0.033 45.133 45.100 -0.001 0.000 0.641 352 G HN 0.588 nan 8.290 nan 0.000 0.527 353 K N -0.452 119.936 120.400 -0.019 0.000 2.385 353 K HA 0.795 5.109 4.320 -0.011 0.000 0.248 353 K C -0.405 176.123 176.600 -0.121 0.000 0.955 353 K CA -0.737 55.524 56.287 -0.043 0.000 0.816 353 K CB 2.158 34.647 32.500 -0.018 0.000 1.250 353 K HN 0.079 nan 8.250 nan 0.000 0.434 354 L N 3.614 124.731 121.223 -0.178 0.000 2.294 354 L HA 0.413 4.746 4.340 -0.011 0.000 0.283 354 L C -0.607 176.063 176.870 -0.333 0.000 1.015 354 L CA -0.844 53.771 54.840 -0.375 0.000 0.831 354 L CB 1.014 42.719 42.059 -0.589 0.000 1.217 354 L HN 0.481 nan 8.230 nan 0.000 0.420 355 I N 3.689 124.043 120.570 -0.360 0.000 2.227 355 I HA 0.014 4.177 4.170 -0.011 0.000 0.297 355 I C 0.935 176.873 176.117 -0.298 0.000 1.173 355 I CA 0.202 61.339 61.300 -0.272 0.000 1.356 355 I CB -0.565 37.251 38.000 -0.306 0.000 1.485 355 I HN 0.577 nan 8.210 nan 0.000 0.604 356 F N 2.968 122.831 119.950 -0.145 0.000 2.171 356 F HA 0.034 4.555 4.527 -0.011 0.000 0.300 356 F C 1.409 177.147 175.800 -0.103 0.000 1.090 356 F CA 0.933 58.863 58.000 -0.115 0.000 1.293 356 F CB 0.129 39.078 39.000 -0.085 0.000 1.013 356 F HN 0.514 nan 8.300 nan 0.000 0.486 357 A N -2.033 120.831 122.820 0.073 0.000 2.601 357 A HA 0.474 4.788 4.320 -0.011 0.000 0.291 357 A C -2.075 175.510 177.584 0.002 0.000 1.075 357 A CA -1.095 50.955 52.037 0.021 0.000 0.671 357 A CB 0.185 19.230 19.000 0.075 0.000 1.277 357 A HN -0.159 nan 8.150 nan 0.000 0.417 358 P HA -0.185 nan 4.420 nan 0.000 0.217 358 P C 0.354 177.650 177.300 -0.007 0.000 1.158 358 P CA 2.193 65.290 63.100 -0.005 0.000 0.887 358 P CB 0.239 31.956 31.700 0.029 0.000 0.792 359 D N -1.929 118.482 120.400 0.019 0.000 2.615 359 D HA 0.204 4.838 4.640 -0.011 0.000 0.236 359 D C -0.591 175.736 176.300 0.046 0.000 1.233 359 D CA -0.090 53.922 54.000 0.021 0.000 0.829 359 D CB -0.467 40.344 40.800 0.018 0.000 1.024 359 D HN -0.099 nan 8.370 nan 0.000 0.490 360 L N 0.964 122.226 121.223 0.065 0.000 2.475 360 L HA 0.346 4.679 4.340 -0.011 0.000 0.253 360 L C -1.519 175.435 176.870 0.141 0.000 1.483 360 L CA -0.510 54.405 54.840 0.125 0.000 0.869 360 L CB 1.378 43.527 42.059 0.150 0.000 1.086 360 L HN -0.215 nan 8.230 nan 0.000 0.514 361 V N 4.303 124.272 119.914 0.092 0.000 2.259 361 V HA 0.365 4.478 4.120 -0.011 0.000 0.267 361 V C 0.369 176.518 176.094 0.092 0.000 1.051 361 V CA -0.426 61.905 62.300 0.053 0.000 0.830 361 V CB 0.921 32.729 31.823 -0.025 0.000 1.080 361 V HN 0.404 nan 8.190 nan 0.000 0.467 362 L N 3.396 124.699 121.223 0.134 0.000 2.395 362 L HA 0.524 4.858 4.340 -0.011 0.000 0.269 362 L C -0.101 176.808 176.870 0.065 0.000 1.133 362 L CA -0.384 54.527 54.840 0.119 0.000 0.812 362 L CB 0.959 43.078 42.059 0.100 0.000 1.125 362 L HN 0.475 nan 8.230 nan 0.000 0.452 363 D N 0.324 120.779 120.400 0.093 0.000 2.268 363 D HA 0.252 4.886 4.640 -0.011 0.000 0.249 363 D C 0.820 177.194 176.300 0.123 0.000 1.008 363 D CA -0.716 53.330 54.000 0.077 0.000 0.939 363 D CB 1.237 42.081 40.800 0.073 0.000 1.170 363 D HN 0.271 nan 8.370 nan 0.000 0.468 364 R N 0.948 121.512 120.500 0.106 0.000 2.133 364 R HA -0.184 4.150 4.340 -0.011 0.000 0.245 364 R C 0.421 176.830 176.300 0.182 0.000 1.137 364 R CA 1.635 57.831 56.100 0.158 0.000 0.947 364 R CB -0.475 29.884 30.300 0.097 0.000 0.865 364 R HN 0.532 nan 8.270 nan 0.000 0.437 365 D N 0.477 120.947 120.400 0.118 0.000 2.403 365 D HA -0.106 4.528 4.640 -0.011 0.000 0.227 365 D C 0.957 177.321 176.300 0.106 0.000 0.995 365 D CA 0.625 54.681 54.000 0.093 0.000 0.928 365 D CB -0.093 40.747 40.800 0.067 0.000 0.887 365 D HN 0.491 nan 8.370 nan 0.000 0.529 366 E N -0.395 119.902 120.200 0.163 0.000 2.479 366 E HA 0.092 4.436 4.350 -0.011 0.000 0.193 366 E C 1.904 178.584 176.600 0.133 0.000 1.049 366 E CA -0.146 56.349 56.400 0.159 0.000 0.870 366 E CB 0.405 30.221 29.700 0.193 0.000 0.944 366 E HN 0.203 nan 8.360 nan 0.000 0.492 367 G N 1.307 110.175 108.800 0.112 0.000 2.511 367 G HA2 -0.194 3.760 3.960 -0.011 0.000 0.217 367 G HA3 -0.194 3.760 3.960 -0.011 0.000 0.217 367 G C 1.343 176.113 174.900 -0.217 0.000 1.133 367 G CA 0.064 44.998 45.100 -0.276 0.000 0.792 367 G HN 0.089 nan 8.290 nan 0.000 0.539 368 K N -0.209 120.146 120.400 -0.074 0.000 2.574 368 K HA 0.024 4.337 4.320 -0.011 0.000 0.193 368 K C 1.753 178.327 176.600 -0.043 0.000 1.035 368 K CA 0.145 56.402 56.287 -0.051 0.000 0.982 368 K CB -0.166 32.329 32.500 -0.008 0.000 0.795 368 K HN 0.297 nan 8.250 nan 0.000 0.491 369 C N 0.277 119.543 119.300 -0.057 0.000 2.533 369 C HA 0.099 4.553 4.460 -0.011 0.000 0.272 369 C C 0.898 175.852 174.990 -0.062 0.000 1.371 369 C CA -0.285 58.711 59.018 -0.036 0.000 1.758 369 C CB 0.006 27.732 27.740 -0.022 0.000 1.972 369 C HN 0.035 nan 8.230 nan 0.000 0.522 370 V N 0.984 120.831 119.914 -0.111 0.000 2.555 370 V HA 0.269 4.383 4.120 -0.011 0.000 0.302 370 V C -0.170 175.896 176.094 -0.046 0.000 1.038 370 V CA -0.639 61.614 62.300 -0.079 0.000 0.887 370 V CB 1.774 33.533 31.823 -0.106 0.000 0.991 370 V HN 0.272 nan 8.190 nan 0.000 0.434 371 E N 2.563 122.763 120.200 0.001 0.000 2.220 371 E HA 0.386 4.730 4.350 -0.011 0.000 0.272 371 E C 1.155 177.814 176.600 0.098 0.000 1.099 371 E CA 0.966 57.372 56.400 0.010 0.000 0.907 371 E CB 0.230 29.919 29.700 -0.018 0.000 1.022 371 E HN 1.061 nan 8.360 nan 0.000 0.428 372 G N 4.390 113.234 108.800 0.074 0.000 2.199 372 G HA2 -0.298 3.655 3.960 -0.011 0.000 0.254 372 G HA3 -0.298 3.655 3.960 -0.011 0.000 0.254 372 G C 0.709 175.647 174.900 0.063 0.000 0.982 372 G CA 0.259 45.445 45.100 0.144 0.000 0.632 372 G HN 0.653 nan 8.290 nan 0.000 0.529 373 I N 0.189 120.659 120.570 -0.167 0.000 3.226 373 I HA 0.226 4.390 4.170 -0.011 0.000 0.277 373 I C 2.344 178.041 176.117 -0.700 0.000 1.243 373 I CA 0.839 61.730 61.300 -0.682 0.000 1.459 373 I CB 0.050 37.559 38.000 -0.820 0.000 1.093 373 I HN 0.272 nan 8.210 nan 0.000 0.453 374 L N 0.965 121.907 121.223 -0.468 0.000 2.131 374 L HA -0.217 4.116 4.340 -0.011 0.000 0.210 374 L C 2.279 179.077 176.870 -0.120 0.000 1.092 374 L CA 1.959 56.604 54.840 -0.325 0.000 0.759 374 L CB -0.586 41.377 42.059 -0.160 0.000 0.903 374 L HN 0.295 nan 8.230 nan 0.000 0.435 375 E N -0.307 119.840 120.200 -0.089 0.000 2.077 375 E HA -0.233 4.111 4.350 -0.011 0.000 0.193 375 E C 2.205 178.823 176.600 0.030 0.000 0.989 375 E CA 1.635 58.030 56.400 -0.007 0.000 0.800 375 E CB -0.191 29.515 29.700 0.011 0.000 0.746 375 E HN 0.655 nan 8.360 nan 0.000 0.452 376 I N 0.330 120.895 120.570 -0.008 0.000 2.252 376 I HA -0.219 3.944 4.170 -0.011 0.000 0.245 376 I C 2.004 178.272 176.117 0.252 0.000 1.102 376 I CA 0.523 61.872 61.300 0.082 0.000 1.385 376 I CB -0.274 37.729 38.000 0.004 0.000 1.064 376 I HN 0.129 nan 8.210 nan 0.000 0.414 377 F N 1.449 121.394 119.950 -0.008 0.000 2.095 377 F HA -0.258 4.267 4.527 -0.004 0.000 0.298 377 F C 2.434 178.239 175.800 0.009 0.000 1.104 377 F CA 1.165 59.176 58.000 0.018 0.000 1.232 377 F CB -1.242 37.772 39.000 0.025 0.000 0.987 377 F HN 0.167 nan 8.300 nan 0.000 0.475 378 D N -0.112 120.414 120.400 0.209 0.000 2.133 378 D HA -0.227 4.406 4.640 -0.011 0.000 0.195 378 D C 2.452 178.793 176.300 0.068 0.000 0.997 378 D CA 1.432 55.495 54.000 0.105 0.000 0.840 378 D CB -0.397 40.444 40.800 0.069 0.000 0.947 378 D HN 0.272 nan 8.370 nan 0.000 0.452 379 M N 0.145 119.794 119.600 0.082 0.000 2.067 379 M HA -0.143 4.331 4.480 -0.011 0.000 0.260 379 M C 2.515 178.843 176.300 0.047 0.000 1.069 379 M CA 1.143 56.480 55.300 0.062 0.000 1.117 379 M CB -0.412 32.252 32.600 0.106 0.000 1.334 379 M HN -0.013 nan 8.290 nan 0.000 0.407 380 L N 0.009 121.272 121.223 0.067 0.000 2.129 380 L HA -0.241 4.093 4.340 -0.011 0.000 0.212 380 L C 2.309 179.172 176.870 -0.011 0.000 1.087 380 L CA 1.170 56.026 54.840 0.026 0.000 0.757 380 L CB -0.592 41.467 42.059 0.001 0.000 0.896 380 L HN 0.358 nan 8.230 nan 0.000 0.434 381 L N -1.199 120.018 121.223 -0.009 0.000 2.209 381 L HA -0.036 4.298 4.340 -0.011 0.000 0.207 381 L C 2.746 179.597 176.870 -0.031 0.000 1.094 381 L CA 0.704 55.527 54.840 -0.027 0.000 0.790 381 L CB -0.465 41.585 42.059 -0.015 0.000 0.932 381 L HN 0.171 nan 8.230 nan 0.000 0.447 382 A N -0.344 122.455 122.820 -0.035 0.000 1.897 382 A HA -0.150 4.164 4.320 -0.011 0.000 0.215 382 A C 2.341 179.852 177.584 -0.122 0.000 1.181 382 A CA 2.111 54.104 52.037 -0.074 0.000 0.620 382 A CB -0.783 18.170 19.000 -0.078 0.000 0.821 382 A HN 0.338 nan 8.150 nan 0.000 0.443 383 T N -0.114 114.374 114.554 -0.110 0.000 2.737 383 T HA -0.111 4.233 4.350 -0.011 0.000 0.265 383 T C 2.023 176.648 174.700 -0.125 0.000 1.038 383 T CA 1.887 63.881 62.100 -0.177 0.000 1.144 383 T CB -0.614 68.214 68.868 -0.067 0.000 0.866 383 T HN 0.527 nan 8.240 nan 0.000 0.434 384 T N 1.740 116.312 114.554 0.030 0.000 2.652 384 T HA -0.149 4.195 4.350 -0.011 0.000 0.267 384 T C 2.290 177.024 174.700 0.057 0.000 1.039 384 T CA 1.620 63.797 62.100 0.128 0.000 1.153 384 T CB -0.633 68.258 68.868 0.039 0.000 0.863 384 T HN 0.398 nan 8.240 nan 0.000 0.428 385 S N 0.486 116.174 115.700 -0.020 0.000 2.400 385 S HA -0.178 4.286 4.470 -0.011 0.000 0.232 385 S C 2.169 176.733 174.600 -0.061 0.000 1.025 385 S CA 1.305 59.483 58.200 -0.038 0.000 0.993 385 S CB -0.226 62.941 63.200 -0.054 0.000 0.808 385 S HN 0.231 nan 8.310 nan 0.000 0.478 386 R N 0.220 120.637 120.500 -0.138 0.000 2.073 386 R HA 0.118 4.452 4.340 -0.011 0.000 0.229 386 R C 1.702 177.908 176.300 -0.156 0.000 1.120 386 R CA 1.575 57.546 56.100 -0.214 0.000 0.967 386 R CB -1.186 28.884 30.300 -0.385 0.000 0.862 386 R HN 0.475 nan 8.270 nan 0.000 0.436 387 F N 0.631 120.581 119.950 -0.001 0.000 2.134 387 F HA -0.009 4.512 4.527 -0.011 0.000 0.299 387 F C 2.444 178.259 175.800 0.026 0.000 1.097 387 F CA 1.550 59.572 58.000 0.036 0.000 1.264 387 F CB -0.610 38.435 39.000 0.075 0.000 1.001 387 F HN 0.074 nan 8.300 nan 0.000 0.479 388 R N 1.255 121.857 120.500 0.169 0.000 2.083 388 R HA -0.222 4.112 4.340 -0.011 0.000 0.237 388 R C 2.087 178.415 176.300 0.045 0.000 1.137 388 R CA 2.207 58.349 56.100 0.070 0.000 0.951 388 R CB -0.508 29.796 30.300 0.008 0.000 0.851 388 R HN 0.519 nan 8.270 nan 0.000 0.434 389 E N 0.182 120.395 120.200 0.022 0.000 2.274 389 E HA -0.159 4.185 4.350 -0.011 0.000 0.194 389 E C 1.865 178.479 176.600 0.024 0.000 0.996 389 E CA 0.739 57.144 56.400 0.007 0.000 0.840 389 E CB -0.196 29.493 29.700 -0.019 0.000 0.772 389 E HN 0.421 nan 8.360 nan 0.000 0.491 390 L N 0.585 121.842 121.223 0.056 0.000 2.554 390 L HA 0.051 4.385 4.340 -0.011 0.000 0.226 390 L C -0.032 176.892 176.870 0.091 0.000 1.137 390 L CA -0.027 54.857 54.840 0.074 0.000 0.863 390 L CB -0.010 42.118 42.059 0.114 0.000 0.985 390 L HN -0.012 nan 8.230 nan 0.000 0.451 391 K N 0.764 121.220 120.400 0.093 0.000 3.393 391 K HA -0.191 4.122 4.320 -0.011 0.000 0.272 391 K C -0.308 176.374 176.600 0.136 0.000 1.004 391 K CA 0.359 56.700 56.287 0.089 0.000 0.764 391 K CB -2.080 30.453 32.500 0.055 0.000 1.373 391 K HN 0.137 nan 8.250 nan 0.000 0.458 392 L N 2.149 123.493 121.223 0.202 0.000 2.562 392 L HA -0.038 4.296 4.340 -0.011 0.000 0.271 392 L C 0.603 177.654 176.870 0.301 0.000 1.167 392 L CA 0.901 55.885 54.840 0.240 0.000 0.917 392 L CB 0.424 42.647 42.059 0.272 0.000 1.187 392 L HN 0.115 nan 8.230 nan 0.000 0.482 393 Q N 3.895 123.809 119.800 0.191 0.000 2.259 393 Q HA 0.046 4.380 4.340 -0.011 0.000 0.249 393 Q C 1.080 177.143 176.000 0.106 0.000 0.914 393 Q CA -0.139 55.782 55.803 0.197 0.000 0.904 393 Q CB 0.928 29.726 28.738 0.100 0.000 1.213 393 Q HN 0.704 nan 8.270 nan 0.000 0.428 394 H N 3.008 122.113 119.070 0.058 0.000 2.357 394 H HA -0.187 4.363 4.556 -0.011 0.000 0.296 394 H C 1.003 176.228 175.328 -0.172 0.000 1.108 394 H CA 2.210 58.112 56.048 -0.244 0.000 1.273 394 H CB 0.605 30.382 29.762 0.024 0.000 1.367 394 H HN 0.488 nan 8.280 nan 0.000 0.498 395 K N 0.172 120.551 120.400 -0.034 0.000 2.097 395 K HA -0.132 4.181 4.320 -0.011 0.000 0.206 395 K C 2.347 178.862 176.600 -0.143 0.000 1.049 395 K CA 1.581 57.826 56.287 -0.070 0.000 0.933 395 K CB 0.067 32.578 32.500 0.018 0.000 0.717 395 K HN 0.501 nan 8.250 nan 0.000 0.442 396 E N -0.323 119.807 120.200 -0.116 0.000 2.047 396 E HA -0.231 4.112 4.350 -0.011 0.000 0.191 396 E C 1.859 178.346 176.600 -0.189 0.000 0.987 396 E CA 1.279 57.618 56.400 -0.100 0.000 0.799 396 E CB -0.243 29.438 29.700 -0.032 0.000 0.752 396 E HN 0.331 nan 8.360 nan 0.000 0.449 397 Y N 2.003 122.034 120.300 -0.448 0.000 2.114 397 Y HA -0.278 4.265 4.550 -0.011 0.000 0.282 397 Y C 1.890 177.493 175.900 -0.496 0.000 1.165 397 Y CA 1.551 59.283 58.100 -0.614 0.000 1.148 397 Y CB -0.512 37.230 38.460 -1.196 0.000 0.972 397 Y HN -0.050 nan 8.280 nan 0.000 0.504 398 L N -0.856 119.854 121.223 -0.854 0.000 2.012 398 L HA -0.332 4.001 4.340 -0.011 0.000 0.210 398 L C 2.697 179.335 176.870 -0.387 0.000 1.073 398 L CA 1.706 56.113 54.840 -0.723 0.000 0.748 398 L CB -1.105 40.690 42.059 -0.439 0.000 0.891 398 L HN 0.396 nan 8.230 nan 0.000 0.431 399 C N -1.071 118.080 119.300 -0.248 0.000 2.446 399 C HA -0.101 4.352 4.460 -0.011 0.000 0.277 399 C C 2.839 177.764 174.990 -0.107 0.000 1.275 399 C CA 0.351 59.294 59.018 -0.124 0.000 1.727 399 C CB -0.468 27.236 27.740 -0.060 0.000 2.010 399 C HN 0.347 nan 8.230 nan 0.000 0.486 400 V N 1.085 120.914 119.914 -0.142 0.000 2.407 400 V HA -0.219 3.894 4.120 -0.011 0.000 0.248 400 V C 2.562 178.606 176.094 -0.082 0.000 1.055 400 V CA 1.872 64.123 62.300 -0.083 0.000 1.049 400 V CB -0.680 31.098 31.823 -0.076 0.000 0.662 400 V HN 0.554 nan 8.190 nan 0.000 0.455 401 K N 0.216 120.496 120.400 -0.201 0.000 2.057 401 K HA -0.157 4.157 4.320 -0.011 0.000 0.207 401 K C 2.176 178.865 176.600 0.149 0.000 1.049 401 K CA 1.528 57.742 56.287 -0.121 0.000 0.931 401 K CB -0.246 32.029 32.500 -0.374 0.000 0.714 401 K HN 0.449 nan 8.250 nan 0.000 0.440 402 A N 0.791 123.687 122.820 0.127 0.000 1.969 402 A HA -0.109 4.205 4.320 -0.011 0.000 0.218 402 A C 2.010 179.628 177.584 0.056 0.000 1.169 402 A CA 1.218 53.321 52.037 0.109 0.000 0.635 402 A CB -0.322 18.661 19.000 -0.029 0.000 0.810 402 A HN 0.300 nan 8.150 nan 0.000 0.445 403 M N -0.787 118.836 119.600 0.038 0.000 2.319 403 M HA 0.019 4.492 4.480 -0.011 0.000 0.265 403 M C 1.879 178.222 176.300 0.072 0.000 1.068 403 M CA 1.101 56.426 55.300 0.042 0.000 1.118 403 M CB -0.347 32.272 32.600 0.032 0.000 1.395 403 M HN 0.370 nan 8.290 nan 0.000 0.435 404 I N -0.048 120.577 120.570 0.091 0.000 2.252 404 I HA -0.276 3.888 4.170 -0.011 0.000 0.245 404 I C 2.363 178.562 176.117 0.136 0.000 1.102 404 I CA 0.905 62.267 61.300 0.103 0.000 1.385 404 I CB -0.264 37.792 38.000 0.092 0.000 1.064 404 I HN 0.271 nan 8.210 nan 0.000 0.414 405 L N 0.748 122.084 121.223 0.190 0.000 2.027 405 L HA -0.141 4.193 4.340 -0.011 0.000 0.206 405 L C 2.195 179.160 176.870 0.158 0.000 1.074 405 L CA 1.863 56.825 54.840 0.204 0.000 0.745 405 L CB -0.389 41.791 42.059 0.202 0.000 0.898 405 L HN 0.108 nan 8.230 nan 0.000 0.433 406 L N -0.269 121.022 121.223 0.113 0.000 2.376 406 L HA -0.096 4.237 4.340 -0.011 0.000 0.219 406 L C 1.917 178.843 176.870 0.094 0.000 1.133 406 L CA 1.091 55.993 54.840 0.102 0.000 0.816 406 L CB -0.598 41.497 42.059 0.060 0.000 0.933 406 L HN 0.500 nan 8.230 nan 0.000 0.449 407 N N -0.372 118.382 118.700 0.091 0.000 2.203 407 N HA -0.045 4.688 4.740 -0.011 0.000 0.207 407 N C 1.707 177.271 175.510 0.089 0.000 1.130 407 N CA 0.579 53.678 53.050 0.083 0.000 0.861 407 N CB 0.450 38.978 38.487 0.069 0.000 1.005 407 N HN 0.271 nan 8.380 nan 0.000 0.507 408 S N -0.036 115.727 115.700 0.105 0.000 2.361 408 S HA -0.089 4.375 4.470 -0.011 0.000 0.214 408 S C 1.152 175.811 174.600 0.099 0.000 1.034 408 S CA 0.554 58.815 58.200 0.103 0.000 1.025 408 S CB -0.725 62.552 63.200 0.128 0.000 0.996 408 S HN 0.187 nan 8.310 nan 0.000 0.422 409 S N 1.204 116.976 115.700 0.119 0.000 2.579 409 S HA 0.275 4.739 4.470 -0.011 0.000 0.275 409 S C 0.619 175.288 174.600 0.114 0.000 1.345 409 S CA -0.470 57.800 58.200 0.117 0.000 1.031 409 S CB -0.019 63.265 63.200 0.139 0.000 0.892 409 S HN 0.451 nan 8.310 nan 0.000 0.529 410 M N 5.266 124.918 119.600 0.087 0.000 3.029 410 M HA 0.142 4.616 4.480 -0.011 0.000 0.267 410 M C 0.093 176.414 176.300 0.035 0.000 1.270 410 M CA -0.477 54.857 55.300 0.057 0.000 1.101 410 M CB -1.510 31.098 32.600 0.014 0.000 1.266 410 M HN 0.790 nan 8.290 nan 0.000 0.503 422 S N -0.686 114.964 115.700 -0.083 0.000 2.562 422 S HA 0.082 4.546 4.470 -0.011 0.000 0.221 422 S C 1.649 176.170 174.600 -0.132 0.000 0.975 422 S CA 1.528 59.673 58.200 -0.092 0.000 0.918 422 S CB -0.178 62.976 63.200 -0.076 0.000 0.772 422 S HN 0.252 nan 8.310 nan 0.000 0.531 423 S N 0.887 116.484 115.700 -0.172 0.000 2.406 423 S HA 0.103 4.566 4.470 -0.011 0.000 0.224 423 S C 1.847 176.336 174.600 -0.185 0.000 1.030 423 S CA 0.411 58.442 58.200 -0.281 0.000 0.958 423 S CB -0.135 62.834 63.200 -0.385 0.000 0.811 423 S HN 0.587 nan 8.310 nan 0.000 0.489 424 R N 0.921 121.350 120.500 -0.118 0.000 2.193 424 R HA 0.245 4.578 4.340 -0.011 0.000 0.213 424 R C 2.179 178.458 176.300 -0.035 0.000 1.055 424 R CA 0.618 56.676 56.100 -0.070 0.000 0.995 424 R CB -0.064 30.193 30.300 -0.073 0.000 0.893 424 R HN 0.151 nan 8.270 nan 0.000 0.459 425 K N 0.562 120.931 120.400 -0.050 0.000 2.209 425 K HA -0.084 4.230 4.320 -0.011 0.000 0.204 425 K C 1.776 178.396 176.600 0.033 0.000 1.048 425 K CA 0.866 57.148 56.287 -0.008 0.000 0.940 425 K CB -0.189 32.286 32.500 -0.043 0.000 0.729 425 K HN 0.135 nan 8.250 nan 0.000 0.451 426 L N 0.679 121.895 121.223 -0.011 0.000 2.071 426 L HA 0.067 4.400 4.340 -0.011 0.000 0.201 426 L C 2.111 178.998 176.870 0.028 0.000 1.076 426 L CA 1.744 56.584 54.840 0.000 0.000 0.755 426 L CB -0.977 41.063 42.059 -0.031 0.000 0.915 426 L HN 0.088 nan 8.230 nan 0.000 0.445 427 A N -1.527 121.308 122.820 0.025 0.000 2.084 427 A HA -0.315 3.998 4.320 -0.011 0.000 0.221 427 A C 2.205 179.830 177.584 0.068 0.000 1.161 427 A CA 1.999 54.061 52.037 0.042 0.000 0.653 427 A CB -1.019 18.003 19.000 0.037 0.000 0.802 427 A HN 0.751 nan 8.150 nan 0.000 0.457 428 H N -0.769 118.288 119.070 -0.021 0.000 2.343 428 H HA 0.120 4.670 4.556 -0.011 0.000 0.303 428 H C 1.783 177.100 175.328 -0.017 0.000 1.068 428 H CA 1.526 57.562 56.048 -0.020 0.000 1.359 428 H CB -0.279 29.466 29.762 -0.028 0.000 1.402 428 H HN 0.316 nan 8.280 nan 0.000 0.515 429 L N -0.387 120.824 121.223 -0.019 0.000 1.989 429 L HA -0.169 4.165 4.340 -0.011 0.000 0.211 429 L C 2.289 179.112 176.870 -0.079 0.000 1.071 429 L CA 1.436 56.234 54.840 -0.070 0.000 0.749 429 L CB -0.368 41.693 42.059 0.003 0.000 0.890 429 L HN 0.368 nan 8.230 nan 0.000 0.431 430 L N 0.100 121.304 121.223 -0.030 0.000 2.012 430 L HA -0.290 4.044 4.340 -0.011 0.000 0.210 430 L C 2.181 179.030 176.870 -0.036 0.000 1.073 430 L CA 1.907 56.737 54.840 -0.017 0.000 0.748 430 L CB -1.068 40.999 42.059 0.014 0.000 0.891 430 L HN 0.311 nan 8.230 nan 0.000 0.431 431 N N -0.574 118.094 118.700 -0.052 0.000 2.205 431 N HA -0.169 4.565 4.740 -0.011 0.000 0.186 431 N C 1.674 177.129 175.510 -0.091 0.000 1.015 431 N CA 1.324 54.340 53.050 -0.057 0.000 0.862 431 N CB 0.007 38.465 38.487 -0.049 0.000 0.986 431 N HN 0.552 nan 8.380 nan 0.000 0.429 432 A N 0.499 123.226 122.820 -0.155 0.000 1.929 432 A HA -0.027 4.286 4.320 -0.011 0.000 0.216 432 A C 2.409 179.942 177.584 -0.086 0.000 1.176 432 A CA 0.837 52.783 52.037 -0.152 0.000 0.628 432 A CB -0.401 18.470 19.000 -0.215 0.000 0.816 432 A HN 0.101 nan 8.150 nan 0.000 0.444 433 V N -0.371 119.502 119.914 -0.068 0.000 2.453 433 V HA -0.166 3.948 4.120 -0.011 0.000 0.247 433 V C 2.672 178.760 176.094 -0.010 0.000 1.048 433 V CA 2.301 64.577 62.300 -0.040 0.000 1.049 433 V CB -1.048 30.750 31.823 -0.040 0.000 0.672 433 V HN 0.580 nan 8.190 nan 0.000 0.457 434 T N -0.713 113.837 114.554 -0.008 0.000 2.777 434 T HA -0.208 4.135 4.350 -0.011 0.000 0.266 434 T C 1.824 176.542 174.700 0.029 0.000 1.040 434 T CA 1.619 63.727 62.100 0.013 0.000 1.141 434 T CB -0.339 68.536 68.868 0.012 0.000 0.868 434 T HN 0.509 nan 8.240 nan 0.000 0.444 435 D N 0.901 121.310 120.400 0.015 0.000 2.144 435 D HA -0.074 4.560 4.640 -0.011 0.000 0.199 435 D C 2.324 178.675 176.300 0.085 0.000 0.984 435 D CA 1.114 55.135 54.000 0.035 0.000 0.834 435 D CB 0.012 40.809 40.800 -0.004 0.000 0.955 435 D HN 0.365 nan 8.370 nan 0.000 0.465 436 A N 0.987 123.845 122.820 0.064 0.000 1.877 436 A HA -0.167 4.146 4.320 -0.011 0.000 0.216 436 A C 2.203 179.922 177.584 0.225 0.000 1.186 436 A CA 1.075 53.195 52.037 0.139 0.000 0.620 436 A CB -0.788 18.249 19.000 0.062 0.000 0.822 436 A HN 0.340 nan 8.150 nan 0.000 0.443 437 L N 0.127 121.419 121.223 0.115 0.000 2.017 437 L HA -0.115 4.218 4.340 -0.011 0.000 0.208 437 L C 2.338 179.260 176.870 0.087 0.000 1.073 437 L CA 2.009 56.898 54.840 0.082 0.000 0.745 437 L CB -0.629 41.454 42.059 0.040 0.000 0.894 437 L HN 0.146 nan 8.230 nan 0.000 0.432 438 V N -1.019 118.953 119.914 0.097 0.000 2.453 438 V HA -0.310 3.804 4.120 -0.011 0.000 0.252 438 V C 2.130 178.297 176.094 0.121 0.000 1.068 438 V CA 2.114 64.467 62.300 0.088 0.000 1.070 438 V CB -1.045 30.828 31.823 0.084 0.000 0.664 438 V HN 0.819 nan 8.190 nan 0.000 0.461 439 W N 0.364 121.660 121.300 -0.007 0.000 2.441 439 W HA -0.094 4.559 4.660 -0.011 0.000 0.302 439 W C 2.209 178.728 176.519 -0.001 0.000 1.191 439 W CA 1.491 58.833 57.345 -0.004 0.000 1.327 439 W CB -0.472 28.982 29.460 -0.009 0.000 1.128 439 W HN 0.025 nan 8.180 nan 0.000 0.522 440 V N 1.805 121.604 119.914 -0.191 0.000 2.380 440 V HA -0.342 3.772 4.120 -0.011 0.000 0.251 440 V C 2.208 178.108 176.094 -0.323 0.000 1.063 440 V CA 2.187 64.220 62.300 -0.445 0.000 1.055 440 V CB -0.831 30.912 31.823 -0.134 0.000 0.657 440 V HN 0.265 nan 8.190 nan 0.000 0.455 441 I N 0.011 120.482 120.570 -0.164 0.000 2.406 441 I HA -0.130 4.034 4.170 -0.011 0.000 0.249 441 I C 2.622 178.661 176.117 -0.129 0.000 1.122 441 I CA 1.176 62.412 61.300 -0.108 0.000 1.431 441 I CB -0.525 37.452 38.000 -0.038 0.000 1.087 441 I HN 0.271 nan 8.210 nan 0.000 0.424 442 A N 0.683 123.419 122.820 -0.139 0.000 1.902 442 A HA -0.183 4.130 4.320 -0.011 0.000 0.217 442 A C 2.226 179.702 177.584 -0.179 0.000 1.181 442 A CA 1.337 53.306 52.037 -0.112 0.000 0.623 442 A CB -0.341 18.631 19.000 -0.048 0.000 0.818 442 A HN 0.163 nan 8.150 nan 0.000 0.443 443 K N 0.825 121.007 120.400 -0.363 0.000 2.218 443 K HA -0.150 4.164 4.320 -0.011 0.000 0.205 443 K C 2.284 178.759 176.600 -0.208 0.000 1.046 443 K CA 1.526 57.594 56.287 -0.364 0.000 0.933 443 K CB -0.597 31.507 32.500 -0.660 0.000 0.728 443 K HN 0.724 nan 8.250 nan 0.000 0.454 444 S N -0.662 114.934 115.700 -0.173 0.000 2.419 444 S HA -0.077 4.387 4.470 -0.011 0.000 0.233 444 S C 1.577 176.135 174.600 -0.070 0.000 1.016 444 S CA 1.436 59.575 58.200 -0.103 0.000 0.974 444 S CB -0.244 62.910 63.200 -0.077 0.000 0.786 444 S HN 0.431 nan 8.310 nan 0.000 0.492 445 G N 1.439 110.198 108.800 -0.068 0.000 2.157 445 G HA2 -0.248 3.706 3.960 -0.011 0.000 0.239 445 G HA3 -0.248 3.706 3.960 -0.011 0.000 0.239 445 G C 0.189 175.073 174.900 -0.027 0.000 0.982 445 G CA 0.095 45.170 45.100 -0.041 0.000 0.650 445 G HN 1.072 nan 8.290 nan 0.000 0.527 446 I N -0.728 119.825 120.570 -0.028 0.000 3.327 446 I HA 0.655 4.819 4.170 -0.011 0.000 0.280 446 I C 1.115 177.226 176.117 -0.011 0.000 1.207 446 I CA -0.048 61.242 61.300 -0.017 0.000 1.280 446 I CB 0.497 38.488 38.000 -0.015 0.000 1.417 446 I HN 0.189 nan 8.210 nan 0.000 0.639 447 S N 1.586 117.283 115.700 -0.006 0.000 2.568 447 S HA -0.028 4.435 4.470 -0.011 0.000 0.282 447 S C 1.361 175.961 174.600 0.001 0.000 1.338 447 S CA 0.319 58.518 58.200 -0.001 0.000 1.045 447 S CB 0.772 63.972 63.200 0.000 0.000 0.873 447 S HN 0.800 nan 8.310 nan 0.000 0.516 448 S N 2.171 117.873 115.700 0.004 0.000 2.374 448 S HA -0.203 4.261 4.470 -0.011 0.000 0.227 448 S C 1.885 176.489 174.600 0.007 0.000 1.037 448 S CA 2.097 60.301 58.200 0.007 0.000 1.024 448 S CB -0.598 62.607 63.200 0.009 0.000 0.861 448 S HN 0.820 nan 8.310 nan 0.000 0.456 449 Q N 0.968 120.772 119.800 0.006 0.000 2.084 449 Q HA -0.018 4.316 4.340 -0.011 0.000 0.202 449 Q C 2.129 178.133 176.000 0.007 0.000 0.978 449 Q CA 1.827 57.634 55.803 0.007 0.000 0.844 449 Q CB -0.549 28.193 28.738 0.006 0.000 0.898 449 Q HN 0.658 nan 8.270 nan 0.000 0.426 450 Q N -0.732 119.071 119.800 0.005 0.000 2.297 450 Q HA -0.111 4.223 4.340 -0.011 0.000 0.204 450 Q C 2.009 178.012 176.000 0.005 0.000 0.962 450 Q CA 0.973 56.779 55.803 0.004 0.000 0.879 450 Q CB 0.149 28.888 28.738 0.001 0.000 0.947 450 Q HN 0.571 nan 8.270 nan 0.000 0.462 451 Q N -0.674 119.129 119.800 0.004 0.000 2.123 451 Q HA -0.060 4.273 4.340 -0.011 0.000 0.199 451 Q C 2.041 178.049 176.000 0.013 0.000 0.966 451 Q CA 1.119 56.925 55.803 0.005 0.000 0.845 451 Q CB 0.220 28.960 28.738 0.003 0.000 0.907 451 Q HN 0.180 nan 8.270 nan 0.000 0.439 452 S N 0.480 116.188 115.700 0.014 0.000 2.406 452 S HA -0.095 4.369 4.470 -0.011 0.000 0.228 452 S C 1.747 176.358 174.600 0.019 0.000 1.020 452 S CA 0.809 59.020 58.200 0.017 0.000 0.965 452 S CB -0.045 63.165 63.200 0.016 0.000 0.798 452 S HN 0.231 nan 8.310 nan 0.000 0.488 453 M N 1.880 121.489 119.600 0.016 0.000 2.156 453 M HA 0.085 4.559 4.480 -0.011 0.000 0.264 453 M C 1.949 178.263 176.300 0.022 0.000 1.067 453 M CA 1.388 56.698 55.300 0.017 0.000 1.131 453 M CB -0.358 32.249 32.600 0.012 0.000 1.368 453 M HN 0.090 nan 8.290 nan 0.000 0.416 454 R N -0.456 120.058 120.500 0.023 0.000 2.081 454 R HA -0.160 4.174 4.340 -0.011 0.000 0.235 454 R C 2.082 178.408 176.300 0.043 0.000 1.131 454 R CA 1.640 57.759 56.100 0.032 0.000 0.960 454 R CB -0.542 29.774 30.300 0.026 0.000 0.856 454 R HN 0.430 nan 8.270 nan 0.000 0.436 455 L N 0.580 121.825 121.223 0.037 0.000 2.017 455 L HA -0.043 4.291 4.340 -0.011 0.000 0.208 455 L C 2.236 179.135 176.870 0.049 0.000 1.073 455 L CA 2.194 57.060 54.840 0.043 0.000 0.745 455 L CB -0.668 41.412 42.059 0.035 0.000 0.894 455 L HN 0.213 nan 8.230 nan 0.000 0.432 456 A N -0.568 122.276 122.820 0.039 0.000 1.933 456 A HA -0.186 4.128 4.320 -0.011 0.000 0.218 456 A C 2.069 179.679 177.584 0.044 0.000 1.175 456 A CA 1.738 53.798 52.037 0.038 0.000 0.628 456 A CB -0.734 18.283 19.000 0.028 0.000 0.814 456 A HN 0.606 nan 8.150 nan 0.000 0.444 457 N N -0.007 118.718 118.700 0.042 0.000 2.216 457 N HA -0.026 4.707 4.740 -0.011 0.000 0.183 457 N C 1.621 177.169 175.510 0.062 0.000 1.017 457 N CA 1.065 54.138 53.050 0.039 0.000 0.861 457 N CB -0.366 38.137 38.487 0.027 0.000 0.986 457 N HN 0.503 nan 8.380 nan 0.000 0.428 458 L N 0.375 121.658 121.223 0.098 0.000 2.109 458 L HA -0.005 4.329 4.340 -0.011 0.000 0.207 458 L C 2.086 179.054 176.870 0.164 0.000 1.086 458 L CA 0.634 55.578 54.840 0.174 0.000 0.760 458 L CB -0.261 41.898 42.059 0.168 0.000 0.910 458 L HN 0.089 nan 8.230 nan 0.000 0.437 459 L N -1.193 120.095 121.223 0.108 0.000 2.109 459 L HA -0.145 4.189 4.340 -0.011 0.000 0.207 459 L C 2.575 179.494 176.870 0.082 0.000 1.086 459 L CA 0.937 55.833 54.840 0.092 0.000 0.760 459 L CB -0.331 41.767 42.059 0.065 0.000 0.910 459 L HN 0.287 nan 8.230 nan 0.000 0.437 460 M N -0.452 119.190 119.600 0.071 0.000 2.213 460 M HA -0.208 4.266 4.480 -0.011 0.000 0.263 460 M C 2.166 178.528 176.300 0.104 0.000 1.062 460 M CA 1.624 56.962 55.300 0.062 0.000 1.105 460 M CB -0.230 32.408 32.600 0.062 0.000 1.385 460 M HN 0.270 nan 8.290 nan 0.000 0.417 461 L N -0.132 121.166 121.223 0.126 0.000 2.362 461 L HA -0.156 4.178 4.340 -0.011 0.000 0.219 461 L C 2.130 179.106 176.870 0.177 0.000 1.134 461 L CA 0.498 55.430 54.840 0.154 0.000 0.807 461 L CB -0.329 41.653 42.059 -0.128 0.000 0.927 461 L HN 0.343 nan 8.230 nan 0.000 0.447 462 L N -1.268 120.047 121.223 0.154 0.000 2.131 462 L HA -0.200 4.134 4.340 -0.011 0.000 0.210 462 L C 2.627 179.541 176.870 0.074 0.000 1.092 462 L CA 0.822 55.745 54.840 0.139 0.000 0.759 462 L CB -0.387 41.738 42.059 0.110 0.000 0.903 462 L HN 0.206 nan 8.230 nan 0.000 0.435 463 S N -1.339 114.357 115.700 -0.006 0.000 2.356 463 S HA -0.184 4.280 4.470 -0.011 0.000 0.223 463 S C 1.866 176.390 174.600 -0.128 0.000 1.032 463 S CA 0.971 59.106 58.200 -0.109 0.000 1.005 463 S CB -0.383 62.669 63.200 -0.246 0.000 0.867 463 S HN 0.486 nan 8.310 nan 0.000 0.449 464 H N 0.369 119.455 119.070 0.026 0.000 2.353 464 H HA 0.021 4.570 4.556 -0.011 0.000 0.300 464 H C 2.337 177.709 175.328 0.074 0.000 1.090 464 H CA 1.359 57.417 56.048 0.016 0.000 1.327 464 H CB -0.646 29.079 29.762 -0.063 0.000 1.383 464 H HN 0.225 nan 8.280 nan 0.000 0.508 465 V N 1.239 121.265 119.914 0.186 0.000 2.295 465 V HA -0.274 3.839 4.120 -0.011 0.000 0.246 465 V C 2.743 178.898 176.094 0.102 0.000 1.049 465 V CA 2.087 64.481 62.300 0.156 0.000 1.024 465 V CB -0.482 31.450 31.823 0.181 0.000 0.648 465 V HN 0.240 nan 8.190 nan 0.000 0.447 466 R N -0.400 120.148 120.500 0.080 0.000 2.091 466 R HA -0.216 4.118 4.340 -0.011 0.000 0.238 466 R C 2.445 178.773 176.300 0.045 0.000 1.136 466 R CA 1.937 58.062 56.100 0.041 0.000 0.959 466 R CB -0.804 29.514 30.300 0.030 0.000 0.856 466 R HN 0.689 nan 8.270 nan 0.000 0.437 467 H N -0.125 118.939 119.070 -0.011 0.000 2.321 467 H HA -0.047 4.503 4.556 -0.010 0.000 0.300 467 H C 1.589 176.924 175.328 0.011 0.000 1.087 467 H CA 2.002 58.047 56.048 -0.005 0.000 1.319 467 H CB -0.177 29.581 29.762 -0.006 0.000 1.379 467 H HN 0.355 nan 8.280 nan 0.000 0.501 468 A N 0.008 122.955 122.820 0.212 0.000 1.933 468 A HA -0.172 4.142 4.320 -0.011 0.000 0.218 468 A C 2.827 180.426 177.584 0.025 0.000 1.175 468 A CA 1.934 54.055 52.037 0.140 0.000 0.628 468 A CB -0.958 18.119 19.000 0.128 0.000 0.814 468 A HN 0.521 nan 8.150 nan 0.000 0.444 469 S N -0.195 115.496 115.700 -0.016 0.000 2.383 469 S HA -0.195 4.269 4.470 -0.011 0.000 0.227 469 S C 1.812 176.341 174.600 -0.119 0.000 1.026 469 S CA 1.703 59.842 58.200 -0.102 0.000 0.981 469 S CB -0.646 62.477 63.200 -0.128 0.000 0.818 469 S HN 0.738 nan 8.310 nan 0.000 0.472 470 N N 0.403 119.039 118.700 -0.107 0.000 2.084 470 N HA -0.052 4.682 4.740 -0.011 0.000 0.190 470 N C 1.918 177.369 175.510 -0.098 0.000 1.030 470 N CA 1.193 54.172 53.050 -0.118 0.000 0.849 470 N CB -0.018 38.368 38.487 -0.168 0.000 1.012 470 N HN 0.265 nan 8.380 nan 0.000 0.423 471 K N 0.504 120.838 120.400 -0.111 0.000 2.057 471 K HA -0.038 4.276 4.320 -0.011 0.000 0.206 471 K C 2.167 178.781 176.600 0.024 0.000 1.050 471 K CA 1.049 57.311 56.287 -0.043 0.000 0.935 471 K CB -0.745 31.744 32.500 -0.019 0.000 0.715 471 K HN 0.246 nan 8.250 nan 0.000 0.439 472 G N 1.550 110.353 108.800 0.006 0.000 2.469 472 G HA2 -0.263 3.691 3.960 -0.011 0.000 0.219 472 G HA3 -0.263 3.691 3.960 -0.011 0.000 0.219 472 G C 1.608 176.547 174.900 0.065 0.000 1.150 472 G CA 0.886 46.000 45.100 0.024 0.000 0.763 472 G HN 0.179 nan 8.290 nan 0.000 0.561 473 M N -0.067 119.541 119.600 0.015 0.000 2.156 473 M HA 0.037 4.510 4.480 -0.011 0.000 0.264 473 M C 2.439 178.795 176.300 0.094 0.000 1.067 473 M CA 1.378 56.717 55.300 0.065 0.000 1.131 473 M CB -0.395 32.217 32.600 0.020 0.000 1.368 473 M HN 0.412 nan 8.290 nan 0.000 0.416 474 E N 0.262 120.499 120.200 0.062 0.000 2.070 474 E HA -0.299 4.044 4.350 -0.011 0.000 0.197 474 E C 2.097 178.742 176.600 0.075 0.000 1.004 474 E CA 1.511 57.943 56.400 0.053 0.000 0.805 474 E CB -0.253 29.464 29.700 0.028 0.000 0.744 474 E HN 0.489 nan 8.360 nan 0.000 0.451 475 H N 0.480 119.556 119.070 0.011 0.000 2.290 475 H HA -0.171 4.385 4.556 -0.000 0.000 0.298 475 H C 2.328 177.673 175.328 0.028 0.000 1.087 475 H CA 1.823 57.877 56.048 0.011 0.000 1.291 475 H CB -0.237 29.527 29.762 0.004 0.000 1.369 475 H HN 0.304 nan 8.280 nan 0.000 0.492 476 L N 0.644 122.010 121.223 0.238 0.000 2.083 476 L HA -0.155 4.179 4.340 -0.011 0.000 0.209 476 L C 2.351 179.285 176.870 0.107 0.000 1.083 476 L CA 1.107 56.064 54.840 0.196 0.000 0.752 476 L CB -0.833 41.368 42.059 0.237 0.000 0.899 476 L HN 0.184 nan 8.230 nan 0.000 0.433 477 L N -0.241 121.038 121.223 0.093 0.000 2.093 477 L HA -0.198 4.135 4.340 -0.011 0.000 0.208 477 L C 2.365 179.244 176.870 0.015 0.000 1.085 477 L CA 1.729 56.608 54.840 0.064 0.000 0.755 477 L CB -1.588 40.511 42.059 0.066 0.000 0.904 477 L HN 0.559 nan 8.230 nan 0.000 0.435 478 N N -1.083 117.600 118.700 -0.028 0.000 2.106 478 N HA -0.199 4.534 4.740 -0.011 0.000 0.188 478 N C 1.851 177.309 175.510 -0.087 0.000 1.029 478 N CA 1.001 54.006 53.050 -0.075 0.000 0.848 478 N CB 0.118 38.519 38.487 -0.142 0.000 1.007 478 N HN 0.139 nan 8.380 nan 0.000 0.423 479 M N 1.576 121.104 119.600 -0.119 0.000 2.108 479 M HA -0.161 4.313 4.480 -0.011 0.000 0.261 479 M C 2.149 178.441 176.300 -0.014 0.000 1.066 479 M CA 1.287 56.539 55.300 -0.080 0.000 1.107 479 M CB -1.071 31.501 32.600 -0.047 0.000 1.356 479 M HN 0.213 nan 8.290 nan 0.000 0.406 480 K N -0.344 120.065 120.400 0.016 0.000 2.152 480 K HA -0.174 4.140 4.320 -0.011 0.000 0.206 480 K C 1.989 178.606 176.600 0.027 0.000 1.048 480 K CA 1.590 57.901 56.287 0.040 0.000 0.933 480 K CB 0.032 32.566 32.500 0.056 0.000 0.721 480 K HN 0.359 nan 8.250 nan 0.000 0.447 481 C N 0.892 120.197 119.300 0.008 0.000 2.466 481 C HA 0.044 4.498 4.460 -0.011 0.000 0.278 481 C C 2.085 177.074 174.990 -0.001 0.000 1.288 481 C CA 0.510 59.530 59.018 0.004 0.000 1.722 481 C CB -0.423 27.314 27.740 -0.005 0.000 2.017 481 C HN 0.457 nan 8.230 nan 0.000 0.488 482 K N 1.236 121.628 120.400 -0.014 0.000 2.555 482 K HA -0.027 4.287 4.320 -0.011 0.000 0.193 482 K C 0.370 176.969 176.600 -0.002 0.000 1.032 482 K CA 0.686 56.963 56.287 -0.016 0.000 1.004 482 K CB -0.320 32.159 32.500 -0.035 0.000 0.804 482 K HN 0.615 nan 8.250 nan 0.000 0.496 483 N N -0.990 117.717 118.700 0.011 0.000 2.678 483 N HA -0.204 4.530 4.740 -0.011 0.000 0.250 483 N C 0.597 176.117 175.510 0.018 0.000 1.136 483 N CA 0.836 53.902 53.050 0.028 0.000 0.757 483 N CB -2.072 36.436 38.487 0.034 0.000 1.135 483 N HN -0.020 nan 8.380 nan 0.000 0.565 484 V N -0.716 119.201 119.914 0.006 0.000 2.515 484 V HA -0.100 4.013 4.120 -0.011 0.000 0.250 484 V C 1.292 177.389 176.094 0.006 0.000 1.058 484 V CA 1.533 63.833 62.300 0.001 0.000 1.064 484 V CB -0.304 31.514 31.823 -0.008 0.000 0.675 484 V HN 0.522 nan 8.190 nan 0.000 0.461 485 V N -0.717 119.206 119.914 0.015 0.000 2.417 485 V HA 0.574 4.688 4.120 -0.011 0.000 0.291 485 V C -2.387 173.725 176.094 0.030 0.000 1.024 485 V CA -1.978 60.334 62.300 0.020 0.000 0.861 485 V CB 1.669 33.516 31.823 0.040 0.000 0.985 485 V HN 0.202 nan 8.190 nan 0.000 0.436 486 P HA 0.189 nan 4.420 nan 0.000 0.211 486 P C 0.176 177.514 177.300 0.063 0.000 1.833 486 P CA -0.225 62.867 63.100 -0.013 0.000 0.938 486 P CB 0.407 31.962 31.700 -0.242 0.000 1.808 487 V N -1.143 118.849 119.914 0.131 0.000 2.484 487 V HA -0.078 4.036 4.120 -0.011 0.000 0.276 487 V C 0.629 176.907 176.094 0.306 0.000 0.976 487 V CA 0.507 62.897 62.300 0.150 0.000 1.141 487 V CB -1.464 30.425 31.823 0.111 0.000 0.975 487 V HN 0.086 nan 8.190 nan 0.000 0.466 488 Y N 2.425 122.719 120.300 -0.011 0.000 2.504 488 Y HA 0.242 4.784 4.550 -0.013 0.000 0.235 488 Y C 1.872 177.756 175.900 -0.027 0.000 1.024 488 Y CA 0.460 58.551 58.100 -0.015 0.000 1.161 488 Y CB -0.405 38.049 38.460 -0.010 0.000 1.045 488 Y HN 0.574 nan 8.280 nan 0.000 0.480 489 D N -0.115 120.374 120.400 0.150 0.000 1.695 489 D HA -0.107 4.526 4.640 -0.011 0.000 0.313 489 D C 2.027 178.317 176.300 -0.017 0.000 1.070 489 D CA 0.500 54.522 54.000 0.036 0.000 0.883 489 D CB -0.671 40.151 40.800 0.038 0.000 1.314 489 D HN 0.143 nan 8.370 nan 0.000 0.442 490 L N 0.604 121.806 121.223 -0.035 0.000 2.077 490 L HA -0.265 4.069 4.340 -0.011 0.000 0.231 490 L C 2.364 179.145 176.870 -0.149 0.000 1.100 490 L CA 1.808 56.600 54.840 -0.080 0.000 0.819 490 L CB -1.094 40.920 42.059 -0.075 0.000 0.913 490 L HN 0.320 nan 8.230 nan 0.000 0.446 491 L N -1.225 119.904 121.223 -0.157 0.000 2.043 491 L HA -0.214 4.120 4.340 -0.011 0.000 0.212 491 L C 2.348 179.080 176.870 -0.230 0.000 1.075 491 L CA 2.112 56.792 54.840 -0.267 0.000 0.752 491 L CB -0.958 41.011 42.059 -0.152 0.000 0.891 491 L HN 0.487 nan 8.230 nan 0.000 0.432 492 L N -0.145 121.019 121.223 -0.097 0.000 2.079 492 L HA -0.215 4.119 4.340 -0.011 0.000 0.210 492 L C 2.462 179.289 176.870 -0.073 0.000 1.081 492 L CA 2.156 56.966 54.840 -0.051 0.000 0.752 492 L CB -0.900 41.146 42.059 -0.022 0.000 0.896 492 L HN 0.514 nan 8.230 nan 0.000 0.433 493 E N -1.084 119.056 120.200 -0.100 0.000 2.204 493 E HA -0.206 4.138 4.350 -0.011 0.000 0.195 493 E C 1.897 178.429 176.600 -0.114 0.000 0.990 493 E CA 1.404 57.755 56.400 -0.083 0.000 0.821 493 E CB -0.089 29.564 29.700 -0.077 0.000 0.750 493 E HN 0.442 nan 8.360 nan 0.000 0.477 494 M N -0.515 118.923 119.600 -0.270 0.000 2.334 494 M HA 0.055 4.529 4.480 -0.011 0.000 0.266 494 M C 2.104 178.384 176.300 -0.034 0.000 1.082 494 M CA 0.785 55.821 55.300 -0.440 0.000 1.141 494 M CB -0.503 31.230 32.600 -1.445 0.000 1.380 494 M HN 0.191 nan 8.290 nan 0.000 0.440 495 L N 0.274 121.502 121.223 0.009 0.000 2.034 495 L HA -0.149 4.185 4.340 -0.011 0.000 0.203 495 L C 2.289 179.246 176.870 0.146 0.000 1.074 495 L CA 0.757 55.717 54.840 0.200 0.000 0.748 495 L CB -0.704 41.447 42.059 0.154 0.000 0.905 495 L HN 0.275 nan 8.230 nan 0.000 0.439 496 N N 0.828 119.573 118.700 0.076 0.000 2.060 496 N HA -0.163 4.571 4.740 -0.011 0.000 0.195 496 N C 1.075 176.630 175.510 0.076 0.000 1.028 496 N CA 1.178 54.265 53.050 0.061 0.000 0.861 496 N CB -0.695 37.811 38.487 0.031 0.000 1.029 496 N HN 0.330 nan 8.380 nan 0.000 0.428 497 A N 0.000 122.872 122.820 0.086 0.000 2.254 497 A HA 0.000 4.314 4.320 -0.011 0.000 0.244 497 A CA 0.000 52.096 52.037 0.099 0.000 0.836 497 A CB 0.000 19.075 19.000 0.124 0.000 0.831 497 A HN 0.000 nan 8.150 nan 0.000 0.486