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 1zaf_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 MILLNSAMXX 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 0.000 176.798 176.870 -0.121 0.000 1.165 263 L CA 0.000 54.791 54.840 -0.081 0.000 0.813 263 L CB 0.000 42.012 42.059 -0.079 0.000 0.961 264 S N 3.779 119.392 115.700 -0.145 0.000 2.572 264 S HA 0.385 4.851 4.470 -0.005 0.000 0.267 264 S C -1.805 172.594 174.600 -0.333 0.000 1.361 264 S CA -0.156 57.914 58.200 -0.217 0.000 1.009 264 S CB 0.425 63.492 63.200 -0.221 0.000 0.888 264 S HN 0.592 nan 8.310 nan 0.000 0.553 265 P HA -0.103 nan 4.420 nan 0.000 0.215 265 P C 1.519 178.303 177.300 -0.860 0.000 1.153 265 P CA 1.408 64.133 63.100 -0.625 0.000 0.853 265 P CB 0.003 31.238 31.700 -0.776 0.000 0.788 266 E N -0.180 119.268 120.200 -1.253 0.000 2.077 266 E HA -0.254 4.092 4.350 -0.005 0.000 0.193 266 E C 2.053 178.408 176.600 -0.408 0.000 0.989 266 E CA 1.173 56.960 56.400 -1.022 0.000 0.800 266 E CB -0.262 29.038 29.700 -0.667 0.000 0.746 266 E HN 0.268 nan 8.360 nan 0.000 0.452 267 Q N -0.048 119.565 119.800 -0.311 0.000 2.124 267 Q HA -0.171 4.166 4.340 -0.005 0.000 0.202 267 Q C 2.293 178.199 176.000 -0.157 0.000 0.977 267 Q CA 1.069 56.766 55.803 -0.176 0.000 0.850 267 Q CB -0.087 28.567 28.738 -0.140 0.000 0.901 267 Q HN 0.277 nan 8.270 nan 0.000 0.429 268 L N -0.004 121.100 121.223 -0.199 0.000 2.027 268 L HA -0.126 4.211 4.340 -0.005 0.000 0.206 268 L C 2.077 178.871 176.870 -0.127 0.000 1.074 268 L CA 1.499 56.246 54.840 -0.155 0.000 0.745 268 L CB -0.700 41.258 42.059 -0.169 0.000 0.898 268 L HN -0.036 nan 8.230 nan 0.000 0.433 269 V N -0.398 119.428 119.914 -0.146 0.000 2.287 269 V HA -0.294 3.823 4.120 -0.005 0.000 0.248 269 V C 2.636 178.710 176.094 -0.034 0.000 1.053 269 V CA 1.712 63.971 62.300 -0.068 0.000 1.027 269 V CB -0.677 31.149 31.823 0.005 0.000 0.646 269 V HN 0.392 nan 8.190 nan 0.000 0.447 270 L N -0.077 121.121 121.223 -0.042 0.000 2.083 270 L HA -0.156 4.181 4.340 -0.005 0.000 0.209 270 L C 2.574 179.440 176.870 -0.008 0.000 1.083 270 L CA 2.295 57.132 54.840 -0.005 0.000 0.752 270 L CB -1.324 40.726 42.059 -0.014 0.000 0.899 270 L HN 0.363 nan 8.230 nan 0.000 0.433 271 T N -0.737 113.795 114.554 -0.036 0.000 2.821 271 T HA -0.131 4.216 4.350 -0.005 0.000 0.267 271 T C 2.007 176.695 174.700 -0.019 0.000 1.046 271 T CA 1.026 63.106 62.100 -0.033 0.000 1.139 271 T CB -0.166 68.666 68.868 -0.060 0.000 0.871 271 T HN 0.203 nan 8.240 nan 0.000 0.454 272 L N 0.480 121.687 121.223 -0.027 0.000 2.093 272 L HA 0.024 4.361 4.340 -0.005 0.000 0.208 272 L C 2.478 179.380 176.870 0.053 0.000 1.085 272 L CA 0.906 55.749 54.840 0.006 0.000 0.755 272 L CB -0.565 41.477 42.059 -0.027 0.000 0.904 272 L HN 0.258 nan 8.230 nan 0.000 0.435 273 L N 0.180 121.423 121.223 0.033 0.000 2.012 273 L HA -0.278 4.059 4.340 -0.005 0.000 0.210 273 L C 2.660 179.596 176.870 0.109 0.000 1.073 273 L CA 1.782 56.670 54.840 0.080 0.000 0.748 273 L CB -0.217 41.899 42.059 0.095 0.000 0.891 273 L HN 0.370 nan 8.230 nan 0.000 0.431 274 E N -0.122 120.125 120.200 0.077 0.000 2.106 274 E HA -0.228 4.119 4.350 -0.005 0.000 0.192 274 E C 1.874 178.527 176.600 0.088 0.000 0.984 274 E CA 1.041 57.484 56.400 0.070 0.000 0.806 274 E CB -0.090 29.636 29.700 0.042 0.000 0.750 274 E HN 0.596 nan 8.360 nan 0.000 0.458 275 A N 1.084 123.967 122.820 0.105 0.000 2.209 275 A HA -0.040 4.277 4.320 -0.005 0.000 0.212 275 A C 0.761 178.518 177.584 0.289 0.000 1.158 275 A CA 0.130 52.267 52.037 0.167 0.000 0.742 275 A CB -0.132 18.939 19.000 0.119 0.000 0.790 275 A HN 0.134 nan 8.150 nan 0.000 0.472 276 E N 1.788 122.116 120.200 0.214 0.000 2.585 276 E HA 0.068 4.415 4.350 -0.005 0.000 0.252 276 E C -2.184 174.490 176.600 0.124 0.000 0.981 276 E CA -1.480 55.020 56.400 0.166 0.000 0.943 276 E CB 0.406 30.219 29.700 0.188 0.000 0.923 276 E HN 0.378 nan 8.360 nan 0.000 0.486 277 P HA 0.197 nan 4.420 nan 0.000 0.275 277 P C -2.382 174.959 177.300 0.067 0.000 1.228 277 P CA -1.196 61.928 63.100 0.040 0.000 0.786 277 P CB 0.130 31.854 31.700 0.040 0.000 0.927 278 P HA 0.094 nan 4.420 nan 0.000 0.272 278 P C -0.212 177.191 177.300 0.171 0.000 1.230 278 P CA 0.044 63.160 63.100 0.027 0.000 0.788 278 P CB 0.479 32.147 31.700 -0.053 0.000 0.949 279 H N -0.645 118.442 119.070 0.028 0.000 2.764 279 H HA 0.182 4.734 4.556 -0.006 0.000 0.341 279 H C 0.068 175.445 175.328 0.081 0.000 1.072 279 H CA -1.051 55.030 56.048 0.055 0.000 1.444 279 H CB 0.764 30.547 29.762 0.035 0.000 1.458 279 H HN 0.114 nan 8.280 nan 0.000 0.572 280 V N 5.673 125.720 119.914 0.222 0.000 2.530 280 V HA 0.020 4.137 4.120 -0.005 0.000 0.282 280 V C 0.407 176.582 176.094 0.135 0.000 1.048 280 V CA -0.215 62.196 62.300 0.184 0.000 0.997 280 V CB 0.627 32.542 31.823 0.153 0.000 0.987 280 V HN 0.478 nan 8.190 nan 0.000 0.477 281 L N 6.312 127.604 121.223 0.114 0.000 2.275 281 L HA 0.620 4.957 4.340 -0.005 0.000 0.288 281 L C -0.429 176.484 176.870 0.071 0.000 1.046 281 L CA -0.195 54.697 54.840 0.088 0.000 0.805 281 L CB 1.302 43.405 42.059 0.072 0.000 1.193 281 L HN 0.531 nan 8.230 nan 0.000 0.426 282 I N 1.697 122.308 120.570 0.067 0.000 2.802 282 I HA 0.465 4.632 4.170 -0.005 0.000 0.298 282 I C -0.635 175.515 176.117 0.055 0.000 1.176 282 I CA 0.081 61.416 61.300 0.058 0.000 1.025 282 I CB 2.513 40.550 38.000 0.061 0.000 1.243 282 I HN 0.425 nan 8.210 nan 0.000 0.424 283 S N 5.295 121.021 115.700 0.042 0.000 2.593 283 S HA 0.636 5.103 4.470 -0.005 0.000 0.297 283 S C -0.393 174.224 174.600 0.029 0.000 1.112 283 S CA -0.805 57.414 58.200 0.032 0.000 1.043 283 S CB 1.366 64.573 63.200 0.012 0.000 1.054 283 S HN 0.521 nan 8.310 nan 0.000 0.516 284 R N 2.205 122.716 120.500 0.019 0.000 2.643 284 R HA 0.247 4.584 4.340 -0.005 0.000 0.270 284 R C -2.201 174.007 176.300 -0.154 0.000 1.061 284 R CA -1.162 54.916 56.100 -0.037 0.000 1.107 284 R CB -0.287 29.982 30.300 -0.053 0.000 0.999 284 R HN 0.410 nan 8.270 nan 0.000 0.460 285 P HA 0.019 nan 4.420 nan 0.000 0.272 285 P C 0.009 177.162 177.300 -0.245 0.000 1.223 285 P CA -0.129 62.829 63.100 -0.237 0.000 0.784 285 P CB 0.958 32.502 31.700 -0.260 0.000 0.923 286 S N 0.791 116.403 115.700 -0.147 0.000 2.393 286 S HA -0.174 4.293 4.470 -0.005 0.000 0.234 286 S C 1.227 175.750 174.600 -0.127 0.000 1.064 286 S CA 1.832 59.962 58.200 -0.117 0.000 1.088 286 S CB -0.577 62.580 63.200 -0.071 0.000 0.939 286 S HN 0.826 nan 8.310 nan 0.000 0.448 287 A N 1.125 123.859 122.820 -0.143 0.000 2.261 287 A HA 0.657 4.974 4.320 -0.005 0.000 0.323 287 A C -2.604 174.874 177.584 -0.177 0.000 1.107 287 A CA -1.768 50.197 52.037 -0.119 0.000 0.883 287 A CB -0.340 18.613 19.000 -0.079 0.000 1.251 287 A HN 0.128 nan 8.150 nan 0.000 0.502 288 P HA 0.193 nan 4.420 nan 0.000 0.266 288 P C -0.688 176.577 177.300 -0.058 0.000 1.195 288 P CA 0.300 63.361 63.100 -0.064 0.000 0.768 288 P CB 0.039 31.747 31.700 0.013 0.000 0.838 289 F N 0.919 120.876 119.950 0.011 0.000 2.589 289 F HA 0.158 4.681 4.527 -0.006 0.000 0.352 289 F C 1.668 177.472 175.800 0.007 0.000 1.168 289 F CA 0.790 58.795 58.000 0.009 0.000 1.353 289 F CB 0.014 39.023 39.000 0.014 0.000 1.116 289 F HN 0.255 nan 8.300 nan 0.000 0.608 290 T N -1.680 113.013 114.554 0.231 0.000 2.926 290 T HA 0.292 4.639 4.350 -0.005 0.000 0.289 290 T C 0.776 175.547 174.700 0.118 0.000 1.054 290 T CA -0.792 61.383 62.100 0.125 0.000 1.015 290 T CB 1.631 70.543 68.868 0.075 0.000 1.167 290 T HN 0.702 nan 8.240 nan 0.000 0.526 291 E N 0.343 120.582 120.200 0.064 0.000 2.070 291 E HA -0.192 4.155 4.350 -0.005 0.000 0.197 291 E C 2.249 178.876 176.600 0.045 0.000 1.004 291 E CA 1.562 57.985 56.400 0.038 0.000 0.805 291 E CB -0.502 29.209 29.700 0.018 0.000 0.744 291 E HN 0.767 nan 8.360 nan 0.000 0.451 292 A N 0.694 123.542 122.820 0.048 0.000 1.898 292 A HA -0.191 4.126 4.320 -0.005 0.000 0.216 292 A C 2.321 179.947 177.584 0.070 0.000 1.181 292 A CA 2.102 54.166 52.037 0.045 0.000 0.620 292 A CB -0.746 18.275 19.000 0.035 0.000 0.819 292 A HN 0.445 nan 8.150 nan 0.000 0.442 293 S N -0.811 114.952 115.700 0.105 0.000 2.423 293 S HA -0.139 4.328 4.470 -0.005 0.000 0.231 293 S C 2.024 176.773 174.600 0.249 0.000 1.014 293 S CA 1.522 59.812 58.200 0.150 0.000 0.965 293 S CB -0.496 62.785 63.200 0.134 0.000 0.785 293 S HN 0.562 nan 8.310 nan 0.000 0.495 294 M N 0.176 119.916 119.600 0.234 0.000 2.200 294 M HA 0.080 4.557 4.480 -0.005 0.000 0.265 294 M C 1.872 178.160 176.300 -0.020 0.000 1.066 294 M CA 1.298 56.630 55.300 0.053 0.000 1.127 294 M CB -0.151 32.341 32.600 -0.181 0.000 1.379 294 M HN 0.239 nan 8.290 nan 0.000 0.420 295 M N -0.493 119.116 119.600 0.014 0.000 2.254 295 M HA -0.116 4.360 4.480 -0.005 0.000 0.265 295 M C 2.158 178.470 176.300 0.021 0.000 1.066 295 M CA 1.375 56.683 55.300 0.013 0.000 1.123 295 M CB -1.062 31.553 32.600 0.025 0.000 1.388 295 M HN 0.420 nan 8.290 nan 0.000 0.425 296 M N 0.044 119.668 119.600 0.040 0.000 2.175 296 M HA -0.072 4.404 4.480 -0.005 0.000 0.264 296 M C 2.211 178.534 176.300 0.039 0.000 1.063 296 M CA 1.635 56.960 55.300 0.041 0.000 1.119 296 M CB -0.338 32.292 32.600 0.050 0.000 1.377 296 M HN 0.085 nan 8.290 nan 0.000 0.415 297 S N 0.217 115.948 115.700 0.053 0.000 2.345 297 S HA -0.057 4.410 4.470 -0.005 0.000 0.220 297 S C 1.820 176.402 174.600 -0.030 0.000 1.031 297 S CA 1.454 59.679 58.200 0.041 0.000 0.996 297 S CB -0.518 62.755 63.200 0.120 0.000 0.882 297 S HN 0.518 nan 8.310 nan 0.000 0.445 298 L N 1.251 122.419 121.223 -0.092 0.000 2.083 298 L HA -0.135 4.202 4.340 -0.005 0.000 0.209 298 L C 2.896 179.766 176.870 0.000 0.000 1.083 298 L CA 1.659 56.425 54.840 -0.123 0.000 0.752 298 L CB -1.193 40.777 42.059 -0.148 0.000 0.899 298 L HN 0.507 nan 8.230 nan 0.000 0.433 299 T N -3.504 111.063 114.554 0.021 0.000 2.896 299 T HA -0.128 4.218 4.350 -0.005 0.000 0.263 299 T C 1.852 176.573 174.700 0.034 0.000 1.050 299 T CA 0.573 62.700 62.100 0.044 0.000 1.140 299 T CB -0.112 68.778 68.868 0.036 0.000 0.877 299 T HN 0.207 nan 8.240 nan 0.000 0.457 300 K N 0.424 120.840 120.400 0.027 0.000 2.097 300 K HA 0.050 4.367 4.320 -0.005 0.000 0.206 300 K C 2.198 178.812 176.600 0.024 0.000 1.049 300 K CA 1.196 57.497 56.287 0.024 0.000 0.933 300 K CB -0.388 32.128 32.500 0.027 0.000 0.717 300 K HN 0.242 nan 8.250 nan 0.000 0.442 301 L N 1.015 122.258 121.223 0.034 0.000 2.027 301 L HA -0.093 4.244 4.340 -0.005 0.000 0.206 301 L C 2.190 179.095 176.870 0.058 0.000 1.074 301 L CA 1.854 56.725 54.840 0.051 0.000 0.745 301 L CB -0.702 41.400 42.059 0.071 0.000 0.898 301 L HN 0.087 nan 8.230 nan 0.000 0.433 302 A N -0.707 122.161 122.820 0.081 0.000 1.908 302 A HA -0.301 4.016 4.320 -0.005 0.000 0.218 302 A C 2.069 179.675 177.584 0.037 0.000 1.181 302 A CA 1.999 54.101 52.037 0.108 0.000 0.627 302 A CB -1.140 17.965 19.000 0.176 0.000 0.818 302 A HN 0.619 nan 8.150 nan 0.000 0.445 303 D N -0.685 119.717 120.400 0.003 0.000 2.092 303 D HA -0.158 4.479 4.640 -0.005 0.000 0.193 303 D C 1.992 178.251 176.300 -0.069 0.000 0.994 303 D CA 1.773 55.748 54.000 -0.043 0.000 0.828 303 D CB -0.075 40.708 40.800 -0.028 0.000 0.963 303 D HN 0.458 nan 8.370 nan 0.000 0.450 304 K N -0.089 120.271 120.400 -0.068 0.000 2.097 304 K HA -0.096 4.221 4.320 -0.005 0.000 0.205 304 K C 2.167 178.620 176.600 -0.244 0.000 1.050 304 K CA 1.082 57.279 56.287 -0.149 0.000 0.938 304 K CB -0.032 32.411 32.500 -0.094 0.000 0.718 304 K HN 0.319 nan 8.250 nan 0.000 0.442 305 E N 0.855 121.000 120.200 -0.091 0.000 2.150 305 E HA -0.130 4.217 4.350 -0.005 0.000 0.193 305 E C 2.009 178.597 176.600 -0.019 0.000 0.985 305 E CA 0.612 56.995 56.400 -0.029 0.000 0.814 305 E CB -0.038 29.694 29.700 0.053 0.000 0.752 305 E HN 0.243 nan 8.360 nan 0.000 0.466 306 L N 0.622 121.829 121.223 -0.028 0.000 2.046 306 L HA -0.192 4.145 4.340 -0.005 0.000 0.208 306 L C 2.451 179.310 176.870 -0.018 0.000 1.077 306 L CA 0.756 55.589 54.840 -0.013 0.000 0.747 306 L CB -0.371 41.636 42.059 -0.088 0.000 0.896 306 L HN 0.055 nan 8.230 nan 0.000 0.432 307 V N -0.808 119.051 119.914 -0.092 0.000 2.287 307 V HA -0.322 3.795 4.120 -0.005 0.000 0.248 307 V C 2.483 178.606 176.094 0.049 0.000 1.053 307 V CA 1.774 64.036 62.300 -0.064 0.000 1.027 307 V CB -0.830 30.907 31.823 -0.143 0.000 0.646 307 V HN 0.465 nan 8.190 nan 0.000 0.447 308 H N -1.182 117.928 119.070 0.066 0.000 2.457 308 H HA -0.045 4.508 4.556 -0.005 0.000 0.294 308 H C 2.099 177.505 175.328 0.130 0.000 1.064 308 H CA 1.554 57.654 56.048 0.087 0.000 1.330 308 H CB -0.398 29.407 29.762 0.072 0.000 1.395 308 H HN 0.369 nan 8.280 nan 0.000 0.541 309 M N 0.156 119.891 119.600 0.224 0.000 2.159 309 M HA -0.134 4.343 4.480 -0.005 0.000 0.263 309 M C 1.430 177.914 176.300 0.307 0.000 1.063 309 M CA 1.178 56.634 55.300 0.259 0.000 1.110 309 M CB 0.120 32.831 32.600 0.183 0.000 1.374 309 M HN 0.064 nan 8.290 nan 0.000 0.411 310 I N -0.277 120.406 120.570 0.189 0.000 2.226 310 I HA -0.212 3.955 4.170 -0.005 0.000 0.245 310 I C 2.368 178.555 176.117 0.116 0.000 1.100 310 I CA 1.283 62.662 61.300 0.132 0.000 1.374 310 I CB -1.793 36.268 38.000 0.103 0.000 1.057 310 I HN 0.266 nan 8.210 nan 0.000 0.413 311 S N 0.016 115.809 115.700 0.155 0.000 2.383 311 S HA -0.213 4.254 4.470 -0.005 0.000 0.227 311 S C 1.672 176.346 174.600 0.125 0.000 1.026 311 S CA 1.210 59.487 58.200 0.130 0.000 0.981 311 S CB -0.471 62.820 63.200 0.151 0.000 0.818 311 S HN 0.637 nan 8.310 nan 0.000 0.472 312 W N 2.772 124.062 121.300 -0.017 0.000 2.354 312 W HA -0.153 4.504 4.660 -0.004 0.000 0.315 312 W C 2.384 178.820 176.519 -0.138 0.000 1.206 312 W CA 1.358 58.670 57.345 -0.055 0.000 1.290 312 W CB -0.904 28.532 29.460 -0.039 0.000 1.152 312 W HN 0.216 nan 8.180 nan 0.000 0.489 313 A N 0.977 123.544 122.820 -0.422 0.000 1.917 313 A HA -0.277 4.040 4.320 -0.005 0.000 0.219 313 A C 1.961 179.056 177.584 -0.816 0.000 1.182 313 A CA 2.275 53.687 52.037 -1.042 0.000 0.633 313 A CB -0.870 17.535 19.000 -0.991 0.000 0.819 313 A HN 0.466 nan 8.150 nan 0.000 0.448 314 K N -0.443 119.775 120.400 -0.304 0.000 2.362 314 K HA -0.079 4.238 4.320 -0.005 0.000 0.200 314 K C 1.401 177.956 176.600 -0.074 0.000 1.046 314 K CA 1.244 57.521 56.287 -0.017 0.000 0.952 314 K CB -0.083 32.451 32.500 0.057 0.000 0.753 314 K HN 0.454 nan 8.250 nan 0.000 0.466 315 K N 0.545 120.828 120.400 -0.194 0.000 2.404 315 K HA 0.154 4.471 4.320 -0.005 0.000 0.194 315 K C 0.276 176.740 176.600 -0.227 0.000 1.023 315 K CA 0.039 56.231 56.287 -0.159 0.000 1.094 315 K CB 0.338 32.769 32.500 -0.115 0.000 0.841 315 K HN 0.062 nan 8.250 nan 0.000 0.523 316 I N 3.346 123.702 120.570 -0.356 0.000 2.396 316 I HA 0.076 4.243 4.170 -0.005 0.000 0.289 316 I C -2.261 173.777 176.117 -0.131 0.000 1.056 316 I CA -2.415 58.686 61.300 -0.332 0.000 1.365 316 I CB 0.541 38.231 38.000 -0.517 0.000 1.407 316 I HN -0.254 nan 8.210 nan 0.000 0.509 317 P HA -0.080 nan 4.420 nan 0.000 0.255 317 P C 0.875 178.161 177.300 -0.024 0.000 1.161 317 P CA 1.003 64.067 63.100 -0.060 0.000 0.768 317 P CB 0.304 31.957 31.700 -0.078 0.000 0.746 318 G N 2.899 111.698 108.800 -0.002 0.000 2.225 318 G HA2 -0.391 3.566 3.960 -0.005 0.000 0.254 318 G HA3 -0.391 3.566 3.960 -0.005 0.000 0.254 318 G C 0.841 175.751 174.900 0.017 0.000 0.988 318 G CA 0.219 45.321 45.100 0.004 0.000 0.625 318 G HN 0.494 nan 8.290 nan 0.000 0.527 319 F N 2.186 122.076 119.950 -0.100 0.000 2.095 319 F HA -0.068 4.456 4.527 -0.005 0.000 0.298 319 F C 2.736 178.492 175.800 -0.073 0.000 1.104 319 F CA 3.057 60.998 58.000 -0.099 0.000 1.232 319 F CB -0.341 38.569 39.000 -0.151 0.000 0.987 319 F HN 0.478 nan 8.300 nan 0.000 0.475 320 V N -2.183 117.737 119.914 0.009 0.000 2.913 320 V HA -0.166 3.951 4.120 -0.005 0.000 0.260 320 V C 1.634 177.648 176.094 -0.133 0.000 1.098 320 V CA 1.897 64.153 62.300 -0.073 0.000 1.121 320 V CB -1.013 30.818 31.823 0.013 0.000 0.714 320 V HN 0.437 nan 8.190 nan 0.000 0.487 321 E N 0.323 120.452 120.200 -0.117 0.000 2.435 321 E HA 0.207 4.554 4.350 -0.005 0.000 0.195 321 E C 0.760 177.275 176.600 -0.142 0.000 1.029 321 E CA -0.114 56.223 56.400 -0.104 0.000 0.865 321 E CB 0.088 29.751 29.700 -0.061 0.000 0.833 321 E HN 0.608 nan 8.360 nan 0.000 0.510 322 L N 1.150 122.238 121.223 -0.224 0.000 2.479 322 L HA 0.073 4.410 4.340 -0.005 0.000 0.248 322 L C 0.861 177.593 176.870 -0.229 0.000 1.205 322 L CA -0.509 54.193 54.840 -0.231 0.000 0.817 322 L CB 0.498 42.352 42.059 -0.341 0.000 1.162 322 L HN 0.013 nan 8.230 nan 0.000 0.486 323 S N 0.216 115.806 115.700 -0.184 0.000 2.580 323 S HA 0.104 4.571 4.470 -0.005 0.000 0.274 323 S C 0.796 175.264 174.600 -0.220 0.000 1.329 323 S CA -0.710 57.371 58.200 -0.198 0.000 1.036 323 S CB 1.133 64.240 63.200 -0.154 0.000 0.919 323 S HN 0.564 nan 8.310 nan 0.000 0.515 324 L N 1.970 123.023 121.223 -0.283 0.000 2.021 324 L HA -0.075 4.262 4.340 -0.005 0.000 0.215 324 L C 1.867 178.727 176.870 -0.017 0.000 1.074 324 L CA 2.061 56.778 54.840 -0.204 0.000 0.760 324 L CB -0.930 40.971 42.059 -0.262 0.000 0.889 324 L HN 0.773 nan 8.230 nan 0.000 0.433 325 F N 0.093 120.018 119.950 -0.042 0.000 2.161 325 F HA -0.203 4.321 4.527 -0.005 0.000 0.300 325 F C 2.407 178.195 175.800 -0.018 0.000 1.089 325 F CA 1.232 59.221 58.000 -0.018 0.000 1.282 325 F CB -1.360 37.633 39.000 -0.011 0.000 1.010 325 F HN 0.231 nan 8.300 nan 0.000 0.485 326 D N -0.232 120.243 120.400 0.125 0.000 2.123 326 D HA -0.129 4.508 4.640 -0.005 0.000 0.200 326 D C 2.266 178.575 176.300 0.014 0.000 0.976 326 D CA 0.947 54.975 54.000 0.048 0.000 0.831 326 D CB -0.473 40.313 40.800 -0.023 0.000 0.974 326 D HN 0.357 nan 8.370 nan 0.000 0.469 327 Q N 0.241 119.982 119.800 -0.099 0.000 2.096 327 Q HA -0.113 4.224 4.340 -0.005 0.000 0.204 327 Q C 2.364 178.476 176.000 0.186 0.000 0.982 327 Q CA 0.992 56.732 55.803 -0.106 0.000 0.850 327 Q CB -0.041 28.523 28.738 -0.290 0.000 0.901 327 Q HN 0.151 nan 8.270 nan 0.000 0.422 328 V N 0.847 120.851 119.914 0.150 0.000 2.261 328 V HA -0.286 3.831 4.120 -0.005 0.000 0.246 328 V C 2.361 178.554 176.094 0.166 0.000 1.047 328 V CA 2.093 64.494 62.300 0.168 0.000 1.015 328 V CB -0.631 31.288 31.823 0.160 0.000 0.642 328 V HN 0.336 nan 8.190 nan 0.000 0.446 329 R N -0.161 120.427 120.500 0.148 0.000 2.083 329 R HA -0.171 4.166 4.340 -0.005 0.000 0.237 329 R C 2.326 178.722 176.300 0.161 0.000 1.137 329 R CA 1.820 58.000 56.100 0.135 0.000 0.951 329 R CB -0.363 30.002 30.300 0.108 0.000 0.851 329 R HN 0.447 nan 8.270 nan 0.000 0.434 330 L N 0.573 121.904 121.223 0.179 0.000 2.012 330 L HA -0.226 4.111 4.340 -0.005 0.000 0.210 330 L C 2.509 179.522 176.870 0.239 0.000 1.073 330 L CA 1.331 56.296 54.840 0.209 0.000 0.748 330 L CB -0.396 41.828 42.059 0.273 0.000 0.891 330 L HN 0.314 nan 8.230 nan 0.000 0.431 331 L N -0.699 120.687 121.223 0.271 0.000 2.093 331 L HA -0.174 4.163 4.340 -0.005 0.000 0.208 331 L C 2.473 179.540 176.870 0.329 0.000 1.085 331 L CA 1.133 56.139 54.840 0.277 0.000 0.755 331 L CB -0.438 41.770 42.059 0.249 0.000 0.904 331 L HN 0.286 nan 8.230 nan 0.000 0.435 332 E N -0.742 119.626 120.200 0.281 0.000 2.204 332 E HA -0.192 4.155 4.350 -0.005 0.000 0.194 332 E C 2.269 179.108 176.600 0.399 0.000 0.989 332 E CA 1.295 57.898 56.400 0.338 0.000 0.824 332 E CB -0.022 29.806 29.700 0.214 0.000 0.756 332 E HN 0.314 nan 8.360 nan 0.000 0.477 333 S N 0.271 116.127 115.700 0.260 0.000 2.425 333 S HA -0.079 4.388 4.470 -0.005 0.000 0.225 333 S C 2.136 176.793 174.600 0.095 0.000 1.024 333 S CA 1.000 59.297 58.200 0.162 0.000 0.951 333 S CB -0.017 63.258 63.200 0.126 0.000 0.796 333 S HN 0.553 nan 8.310 nan 0.000 0.498 334 C N 1.470 120.855 119.300 0.142 0.000 3.230 334 C HA 0.431 4.888 4.460 -0.005 0.000 0.300 334 C C 2.541 177.566 174.990 0.058 0.000 1.292 334 C CA -0.177 58.884 59.018 0.071 0.000 1.707 334 C CB -1.680 26.132 27.740 0.120 0.000 2.181 334 C HN 0.833 nan 8.230 nan 0.000 0.655 335 W N 2.204 123.554 121.300 0.082 0.000 2.290 335 W HA -0.334 4.323 4.660 -0.005 0.000 0.323 335 W C 1.971 178.521 176.519 0.051 0.000 1.260 335 W CA 1.895 59.282 57.345 0.070 0.000 1.266 335 W CB -1.518 27.983 29.460 0.069 0.000 1.149 335 W HN 0.353 nan 8.180 nan 0.000 0.482 336 M N 1.933 121.050 119.600 -0.806 0.000 2.213 336 M HA -0.122 4.355 4.480 -0.005 0.000 0.263 336 M C 2.105 178.252 176.300 -0.255 0.000 1.062 336 M CA 2.065 56.957 55.300 -0.681 0.000 1.105 336 M CB -0.721 31.227 32.600 -1.087 0.000 1.385 336 M HN 0.116 nan 8.290 nan 0.000 0.417 337 E N -1.163 118.916 120.200 -0.201 0.000 2.072 337 E HA -0.160 4.187 4.350 -0.005 0.000 0.191 337 E C 1.956 178.537 176.600 -0.031 0.000 0.985 337 E CA 1.539 57.893 56.400 -0.077 0.000 0.801 337 E CB -0.210 29.467 29.700 -0.038 0.000 0.750 337 E HN 0.362 nan 8.360 nan 0.000 0.452 338 V N 1.561 121.467 119.914 -0.014 0.000 2.295 338 V HA -0.255 3.862 4.120 -0.005 0.000 0.246 338 V C 2.339 178.402 176.094 -0.051 0.000 1.049 338 V CA 1.407 63.682 62.300 -0.041 0.000 1.024 338 V CB -0.417 31.394 31.823 -0.021 0.000 0.648 338 V HN 0.285 nan 8.190 nan 0.000 0.447 339 L N -1.143 120.086 121.223 0.011 0.000 2.042 339 L HA -0.270 4.067 4.340 -0.005 0.000 0.210 339 L C 2.533 179.401 176.870 -0.002 0.000 1.076 339 L CA 1.958 56.817 54.840 0.032 0.000 0.749 339 L CB -0.429 41.706 42.059 0.128 0.000 0.893 339 L HN 0.337 nan 8.230 nan 0.000 0.432 340 M N -1.669 117.924 119.600 -0.011 0.000 2.254 340 M HA -0.215 4.262 4.480 -0.005 0.000 0.265 340 M C 2.261 178.556 176.300 -0.008 0.000 1.066 340 M CA 1.420 56.707 55.300 -0.021 0.000 1.123 340 M CB -0.188 32.407 32.600 -0.009 0.000 1.388 340 M HN 0.232 nan 8.290 nan 0.000 0.425 341 M N 0.521 120.126 119.600 0.008 0.000 2.159 341 M HA -0.022 4.455 4.480 -0.005 0.000 0.263 341 M C 1.944 178.298 176.300 0.090 0.000 1.063 341 M CA 1.770 57.091 55.300 0.036 0.000 1.110 341 M CB -0.884 31.714 32.600 -0.003 0.000 1.374 341 M HN 0.212 nan 8.290 nan 0.000 0.411 342 G N -0.063 108.768 108.800 0.053 0.000 2.402 342 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.216 342 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.216 342 G C 1.402 176.289 174.900 -0.022 0.000 1.162 342 G CA 0.983 46.131 45.100 0.080 0.000 0.777 342 G HN 0.492 nan 8.290 nan 0.000 0.539 343 L N 0.545 121.707 121.223 -0.102 0.000 2.042 343 L HA 0.040 4.377 4.340 -0.005 0.000 0.210 343 L C 2.776 179.516 176.870 -0.216 0.000 1.076 343 L CA 1.767 56.461 54.840 -0.244 0.000 0.749 343 L CB -0.402 41.438 42.059 -0.365 0.000 0.893 343 L HN 0.245 nan 8.230 nan 0.000 0.432 344 M N -2.202 117.338 119.600 -0.100 0.000 2.175 344 M HA -0.235 4.242 4.480 -0.005 0.000 0.264 344 M C 2.221 178.512 176.300 -0.015 0.000 1.063 344 M CA 1.926 57.204 55.300 -0.036 0.000 1.119 344 M CB -0.704 31.946 32.600 0.083 0.000 1.377 344 M HN 0.568 nan 8.290 nan 0.000 0.415 345 W N 1.875 123.016 121.300 -0.266 0.000 2.381 345 W HA -0.159 4.500 4.660 -0.002 0.000 0.301 345 W C 1.931 178.272 176.519 -0.297 0.000 1.205 345 W CA 1.201 58.306 57.345 -0.401 0.000 1.285 345 W CB -0.174 28.783 29.460 -0.837 0.000 1.133 345 W HN 0.143 nan 8.180 nan 0.000 0.521 346 R N 0.028 120.348 120.500 -0.299 0.000 2.189 346 R HA -0.080 4.257 4.340 -0.005 0.000 0.223 346 R C 2.012 178.115 176.300 -0.328 0.000 1.092 346 R CA 1.512 57.400 56.100 -0.354 0.000 0.989 346 R CB -0.357 29.773 30.300 -0.283 0.000 0.876 346 R HN 0.019 nan 8.270 nan 0.000 0.457 347 S N 0.409 115.948 115.700 -0.268 0.000 2.556 347 S HA 0.034 4.501 4.470 -0.005 0.000 0.216 347 S C 1.492 176.028 174.600 -0.107 0.000 0.970 347 S CA -0.231 57.855 58.200 -0.190 0.000 0.912 347 S CB 0.140 63.222 63.200 -0.195 0.000 0.790 347 S HN 0.127 nan 8.310 nan 0.000 0.504 348 I N 2.975 123.432 120.570 -0.189 0.000 2.145 348 I HA -0.240 3.927 4.170 -0.005 0.000 0.244 348 I C 0.565 176.617 176.117 -0.108 0.000 1.075 348 I CA 1.643 62.853 61.300 -0.150 0.000 1.332 348 I CB 0.006 37.809 38.000 -0.328 0.000 1.033 348 I HN 0.101 nan 8.210 nan 0.000 0.410 349 D N -0.412 119.925 120.400 -0.106 0.000 2.538 349 D HA 0.117 4.754 4.640 -0.005 0.000 0.234 349 D C -0.458 175.686 176.300 -0.260 0.000 1.191 349 D CA 0.267 54.185 54.000 -0.138 0.000 0.828 349 D CB -0.303 40.384 40.800 -0.188 0.000 0.981 349 D HN 0.483 nan 8.370 nan 0.000 0.490 350 H N -0.142 118.861 119.070 -0.112 0.000 2.643 350 H HA 0.178 4.732 4.556 -0.003 0.000 0.229 350 H C -2.400 172.887 175.328 -0.068 0.000 1.410 350 H CA -1.234 54.762 56.048 -0.085 0.000 1.458 350 H CB 0.895 30.601 29.762 -0.093 0.000 1.792 350 H HN -0.037 nan 8.280 nan 0.000 0.563 351 P HA 0.016 nan 4.420 nan 0.000 0.266 351 P C 1.208 178.517 177.300 0.016 0.000 1.193 351 P CA 1.432 64.535 63.100 0.005 0.000 0.770 351 P CB 0.944 32.637 31.700 -0.011 0.000 0.836 352 G N 0.741 109.548 108.800 0.011 0.000 2.189 352 G HA2 -0.272 3.684 3.960 -0.005 0.000 0.267 352 G HA3 -0.272 3.684 3.960 -0.005 0.000 0.267 352 G C 0.178 175.083 174.900 0.009 0.000 0.975 352 G CA 0.829 45.938 45.100 0.015 0.000 0.644 352 G HN 0.661 nan 8.290 nan 0.000 0.537 353 K N -0.535 119.865 120.400 0.001 0.000 2.328 353 K HA 0.832 5.149 4.320 -0.005 0.000 0.246 353 K C -0.342 176.193 176.600 -0.107 0.000 0.955 353 K CA -0.659 55.613 56.287 -0.026 0.000 0.817 353 K CB 1.452 33.964 32.500 0.021 0.000 1.208 353 K HN 0.099 nan 8.250 nan 0.000 0.432 354 L N 4.245 125.366 121.223 -0.171 0.000 2.345 354 L HA 0.448 4.784 4.340 -0.005 0.000 0.274 354 L C -0.648 176.047 176.870 -0.292 0.000 0.999 354 L CA -0.749 53.892 54.840 -0.332 0.000 0.849 354 L CB 1.156 42.904 42.059 -0.519 0.000 1.220 354 L HN 0.463 nan 8.230 nan 0.000 0.422 355 I N 3.567 123.940 120.570 -0.327 0.000 2.227 355 I HA 0.022 4.189 4.170 -0.005 0.000 0.297 355 I C 0.878 176.854 176.117 -0.236 0.000 1.173 355 I CA 0.241 61.393 61.300 -0.247 0.000 1.356 355 I CB -0.344 37.474 38.000 -0.303 0.000 1.485 355 I HN 0.584 nan 8.210 nan 0.000 0.604 356 F N 3.170 123.032 119.950 -0.145 0.000 2.234 356 F HA 0.084 4.607 4.527 -0.005 0.000 0.299 356 F C 1.377 177.123 175.800 -0.090 0.000 1.087 356 F CA 0.789 58.721 58.000 -0.114 0.000 1.340 356 F CB 0.209 39.155 39.000 -0.089 0.000 1.031 356 F HN 0.534 nan 8.300 nan 0.000 0.500 357 A N -1.891 120.995 122.820 0.110 0.000 2.608 357 A HA 0.463 4.780 4.320 -0.005 0.000 0.292 357 A C -2.101 175.508 177.584 0.043 0.000 1.066 357 A CA -1.087 50.990 52.037 0.066 0.000 0.676 357 A CB 0.164 19.221 19.000 0.095 0.000 1.277 357 A HN -0.159 nan 8.150 nan 0.000 0.413 358 P HA -0.180 nan 4.420 nan 0.000 0.217 358 P C 0.457 177.769 177.300 0.020 0.000 1.158 358 P CA 2.171 65.285 63.100 0.024 0.000 0.887 358 P CB 0.239 31.962 31.700 0.040 0.000 0.792 359 D N -1.954 118.470 120.400 0.039 0.000 2.491 359 D HA 0.137 4.774 4.640 -0.005 0.000 0.228 359 D C -0.427 175.912 176.300 0.064 0.000 1.183 359 D CA -0.061 53.963 54.000 0.040 0.000 0.827 359 D CB -0.478 40.341 40.800 0.032 0.000 0.989 359 D HN -0.106 nan 8.370 nan 0.000 0.494 360 L N 1.046 122.320 121.223 0.084 0.000 2.511 360 L HA 0.353 4.690 4.340 -0.005 0.000 0.252 360 L C -1.528 175.430 176.870 0.147 0.000 1.542 360 L CA -0.611 54.311 54.840 0.136 0.000 0.822 360 L CB 1.195 43.337 42.059 0.139 0.000 1.050 360 L HN -0.237 nan 8.230 nan 0.000 0.516 361 V N 3.692 123.671 119.914 0.109 0.000 2.348 361 V HA 0.384 4.501 4.120 -0.005 0.000 0.270 361 V C 0.343 176.501 176.094 0.105 0.000 1.037 361 V CA -0.404 61.937 62.300 0.068 0.000 0.872 361 V CB 1.258 33.084 31.823 0.005 0.000 1.002 361 V HN 0.378 nan 8.190 nan 0.000 0.464 362 L N 3.784 125.069 121.223 0.103 0.000 2.307 362 L HA 0.527 4.864 4.340 -0.005 0.000 0.282 362 L C 0.044 176.930 176.870 0.027 0.000 1.051 362 L CA -0.427 54.450 54.840 0.063 0.000 0.804 362 L CB 1.508 43.564 42.059 -0.004 0.000 1.197 362 L HN 0.514 nan 8.230 nan 0.000 0.431 363 D N 1.770 122.213 120.400 0.070 0.000 2.264 363 D HA 0.091 4.728 4.640 -0.005 0.000 0.249 363 D C 0.915 177.279 176.300 0.107 0.000 1.070 363 D CA -0.362 53.681 54.000 0.071 0.000 0.912 363 D CB 1.473 42.324 40.800 0.086 0.000 1.193 363 D HN 0.319 nan 8.370 nan 0.000 0.427 364 R N 2.359 122.920 120.500 0.102 0.000 2.117 364 R HA -0.152 4.185 4.340 -0.005 0.000 0.243 364 R C 0.999 177.406 176.300 0.178 0.000 1.143 364 R CA 1.741 57.945 56.100 0.173 0.000 0.968 364 R CB -0.394 29.975 30.300 0.114 0.000 0.863 364 R HN 0.690 nan 8.270 nan 0.000 0.444 365 D N -0.527 119.942 120.400 0.115 0.000 2.264 365 D HA -0.167 4.470 4.640 -0.005 0.000 0.208 365 D C 0.965 177.320 176.300 0.092 0.000 0.966 365 D CA 0.753 54.805 54.000 0.087 0.000 0.864 365 D CB -0.283 40.558 40.800 0.068 0.000 0.933 365 D HN 0.436 nan 8.370 nan 0.000 0.499 366 E N 0.589 120.863 120.200 0.123 0.000 2.347 366 E HA 0.000 4.347 4.350 -0.005 0.000 0.196 366 E C 1.988 178.628 176.600 0.067 0.000 1.008 366 E CA 0.431 56.896 56.400 0.108 0.000 0.852 366 E CB -0.079 29.689 29.700 0.115 0.000 0.783 366 E HN 0.404 nan 8.360 nan 0.000 0.505 367 G N 1.019 109.892 108.800 0.121 0.000 2.990 367 G HA2 -0.145 3.812 3.960 -0.005 0.000 0.206 367 G HA3 -0.145 3.812 3.960 -0.005 0.000 0.206 367 G C 1.265 176.058 174.900 -0.179 0.000 1.169 367 G CA 0.019 45.032 45.100 -0.146 0.000 0.819 367 G HN -0.010 nan 8.290 nan 0.000 0.517 368 K N 0.298 120.663 120.400 -0.058 0.000 2.361 368 K HA 0.020 4.337 4.320 -0.005 0.000 0.196 368 K C 2.324 178.902 176.600 -0.037 0.000 1.039 368 K CA 0.698 56.959 56.287 -0.044 0.000 1.001 368 K CB -0.309 32.189 32.500 -0.003 0.000 0.795 368 K HN 0.534 nan 8.250 nan 0.000 0.495 369 C N -0.438 118.845 119.300 -0.029 0.000 2.500 369 C HA 0.216 4.673 4.460 -0.005 0.000 0.273 369 C C 1.039 176.014 174.990 -0.025 0.000 1.428 369 C CA -0.686 58.329 59.018 -0.005 0.000 1.766 369 C CB -0.838 26.926 27.740 0.041 0.000 1.817 369 C HN -0.138 nan 8.230 nan 0.000 0.543 370 V N 2.090 121.961 119.914 -0.071 0.000 2.378 370 V HA 0.327 4.444 4.120 -0.005 0.000 0.288 370 V C -0.237 175.833 176.094 -0.041 0.000 1.016 370 V CA -0.033 62.236 62.300 -0.051 0.000 0.840 370 V CB 1.323 33.101 31.823 -0.075 0.000 0.994 370 V HN 0.303 nan 8.190 nan 0.000 0.431 371 E N 3.564 123.766 120.200 0.003 0.000 2.498 371 E HA 0.361 4.708 4.350 -0.005 0.000 0.252 371 E C 1.219 177.865 176.600 0.076 0.000 1.025 371 E CA 1.516 57.922 56.400 0.011 0.000 0.938 371 E CB 0.099 29.797 29.700 -0.002 0.000 0.947 371 E HN 0.976 nan 8.360 nan 0.000 0.478 372 G N 4.120 112.928 108.800 0.013 0.000 2.199 372 G HA2 -0.335 3.622 3.960 -0.005 0.000 0.254 372 G HA3 -0.335 3.622 3.960 -0.005 0.000 0.254 372 G C 0.900 175.721 174.900 -0.132 0.000 0.982 372 G CA 0.266 45.380 45.100 0.023 0.000 0.632 372 G HN 0.612 nan 8.290 nan 0.000 0.529 373 I N 0.116 120.501 120.570 -0.308 0.000 2.876 373 I HA 0.144 4.311 4.170 -0.005 0.000 0.264 373 I C 2.440 178.150 176.117 -0.677 0.000 1.204 373 I CA 1.096 61.980 61.300 -0.692 0.000 1.485 373 I CB -0.009 37.501 38.000 -0.816 0.000 1.103 373 I HN 0.276 nan 8.210 nan 0.000 0.446 374 L N 1.170 122.110 121.223 -0.472 0.000 2.127 374 L HA -0.268 4.069 4.340 -0.005 0.000 0.211 374 L C 2.317 179.099 176.870 -0.147 0.000 1.089 374 L CA 2.077 56.725 54.840 -0.319 0.000 0.757 374 L CB -0.691 41.271 42.059 -0.161 0.000 0.899 374 L HN 0.339 nan 8.230 nan 0.000 0.434 375 E N -0.547 119.574 120.200 -0.132 0.000 2.077 375 E HA -0.226 4.121 4.350 -0.005 0.000 0.193 375 E C 2.131 178.715 176.600 -0.027 0.000 0.989 375 E CA 1.443 57.810 56.400 -0.056 0.000 0.800 375 E CB -0.016 29.654 29.700 -0.049 0.000 0.746 375 E HN 0.499 nan 8.360 nan 0.000 0.452 376 I N 0.853 121.376 120.570 -0.079 0.000 2.142 376 I HA -0.246 3.921 4.170 -0.005 0.000 0.240 376 I C 2.303 178.542 176.117 0.202 0.000 1.078 376 I CA 1.161 62.470 61.300 0.014 0.000 1.343 376 I CB -1.469 36.500 38.000 -0.051 0.000 1.046 376 I HN 0.165 nan 8.210 nan 0.000 0.405 377 F N 1.641 121.568 119.950 -0.037 0.000 2.154 377 F HA -0.215 4.309 4.527 -0.005 0.000 0.301 377 F C 2.464 178.259 175.800 -0.008 0.000 1.087 377 F CA 0.978 58.973 58.000 -0.008 0.000 1.274 377 F CB -1.205 37.794 39.000 -0.001 0.000 1.009 377 F HN 0.211 nan 8.300 nan 0.000 0.485 378 D N 0.051 120.562 120.400 0.185 0.000 2.123 378 D HA -0.146 4.491 4.640 -0.005 0.000 0.200 378 D C 2.391 178.732 176.300 0.069 0.000 0.976 378 D CA 1.466 55.525 54.000 0.099 0.000 0.831 378 D CB -0.390 40.446 40.800 0.060 0.000 0.974 378 D HN 0.330 nan 8.370 nan 0.000 0.469 379 M N -0.663 118.977 119.600 0.066 0.000 2.394 379 M HA 0.032 4.509 4.480 -0.005 0.000 0.264 379 M C 2.028 178.368 176.300 0.067 0.000 1.073 379 M CA 1.062 56.392 55.300 0.051 0.000 1.111 379 M CB -0.353 32.279 32.600 0.054 0.000 1.401 379 M HN -0.090 nan 8.290 nan 0.000 0.448 380 L N 0.774 122.042 121.223 0.075 0.000 2.072 380 L HA -0.062 4.275 4.340 -0.005 0.000 0.205 380 L C 2.512 179.407 176.870 0.041 0.000 1.079 380 L CA 0.936 55.809 54.840 0.056 0.000 0.752 380 L CB -0.530 41.539 42.059 0.016 0.000 0.906 380 L HN 0.333 nan 8.230 nan 0.000 0.436 381 L N -0.411 120.831 121.223 0.031 0.000 2.093 381 L HA -0.171 4.166 4.340 -0.005 0.000 0.208 381 L C 2.865 179.758 176.870 0.037 0.000 1.085 381 L CA 1.048 55.900 54.840 0.020 0.000 0.755 381 L CB -0.689 41.384 42.059 0.023 0.000 0.904 381 L HN 0.235 nan 8.230 nan 0.000 0.435 382 A N -0.314 122.531 122.820 0.042 0.000 1.877 382 A HA -0.200 4.117 4.320 -0.005 0.000 0.216 382 A C 2.368 179.979 177.584 0.044 0.000 1.186 382 A CA 2.367 54.425 52.037 0.035 0.000 0.620 382 A CB -0.944 18.070 19.000 0.024 0.000 0.822 382 A HN 0.360 nan 8.150 nan 0.000 0.443 383 T N -0.226 114.369 114.554 0.070 0.000 2.746 383 T HA -0.112 4.235 4.350 -0.005 0.000 0.267 383 T C 1.998 176.758 174.700 0.100 0.000 1.039 383 T CA 1.895 64.033 62.100 0.063 0.000 1.142 383 T CB -0.534 68.419 68.868 0.142 0.000 0.866 383 T HN 0.556 nan 8.240 nan 0.000 0.444 384 T N 1.831 116.485 114.554 0.167 0.000 2.746 384 T HA -0.095 4.252 4.350 -0.005 0.000 0.267 384 T C 2.400 177.193 174.700 0.155 0.000 1.039 384 T CA 1.391 63.621 62.100 0.217 0.000 1.142 384 T CB -0.417 68.511 68.868 0.099 0.000 0.866 384 T HN 0.302 nan 8.240 nan 0.000 0.444 385 S N 0.685 116.431 115.700 0.076 0.000 2.383 385 S HA -0.100 4.367 4.470 -0.005 0.000 0.229 385 S C 2.120 176.741 174.600 0.036 0.000 1.030 385 S CA 1.083 59.311 58.200 0.047 0.000 1.002 385 S CB -0.203 63.013 63.200 0.025 0.000 0.829 385 S HN 0.287 nan 8.310 nan 0.000 0.467 386 R N 0.879 121.375 120.500 -0.007 0.000 2.066 386 R HA 0.051 4.388 4.340 -0.005 0.000 0.232 386 R C 1.660 177.926 176.300 -0.057 0.000 1.131 386 R CA 1.474 57.521 56.100 -0.088 0.000 0.955 386 R CB -0.858 29.311 30.300 -0.219 0.000 0.851 386 R HN 0.334 nan 8.270 nan 0.000 0.432 387 F N 0.569 120.553 119.950 0.057 0.000 2.216 387 F HA -0.042 4.481 4.527 -0.006 0.000 0.300 387 F C 2.458 178.308 175.800 0.082 0.000 1.085 387 F CA 1.561 59.611 58.000 0.083 0.000 1.326 387 F CB -0.416 38.659 39.000 0.125 0.000 1.027 387 F HN 0.085 nan 8.300 nan 0.000 0.497 388 R N 0.615 121.251 120.500 0.225 0.000 2.075 388 R HA -0.141 4.196 4.340 -0.005 0.000 0.232 388 R C 2.067 178.420 176.300 0.089 0.000 1.126 388 R CA 1.605 57.782 56.100 0.128 0.000 0.963 388 R CB -0.242 30.101 30.300 0.071 0.000 0.858 388 R HN 0.281 nan 8.270 nan 0.000 0.435 389 E N 0.437 120.676 120.200 0.064 0.000 2.070 389 E HA -0.217 4.130 4.350 -0.005 0.000 0.197 389 E C 1.890 178.519 176.600 0.048 0.000 1.004 389 E CA 1.555 57.977 56.400 0.037 0.000 0.805 389 E CB -0.113 29.594 29.700 0.012 0.000 0.744 389 E HN 0.377 nan 8.360 nan 0.000 0.451 390 L N 0.306 121.571 121.223 0.070 0.000 2.552 390 L HA -0.005 4.332 4.340 -0.005 0.000 0.227 390 L C 0.227 177.163 176.870 0.111 0.000 1.146 390 L CA 0.327 55.216 54.840 0.082 0.000 0.858 390 L CB -0.278 41.839 42.059 0.097 0.000 0.969 390 L HN 0.069 nan 8.230 nan 0.000 0.451 391 K N 0.463 120.940 120.400 0.128 0.000 3.150 391 K HA -0.198 4.119 4.320 -0.005 0.000 0.267 391 K C -0.046 176.665 176.600 0.185 0.000 1.028 391 K CA 0.055 56.421 56.287 0.132 0.000 0.753 391 K CB -1.845 30.706 32.500 0.085 0.000 1.288 391 K HN 0.100 nan 8.250 nan 0.000 0.473 392 L N 1.512 122.894 121.223 0.265 0.000 2.593 392 L HA -0.110 4.227 4.340 -0.005 0.000 0.287 392 L C 0.533 177.594 176.870 0.318 0.000 1.243 392 L CA 1.252 56.262 54.840 0.283 0.000 0.890 392 L CB 0.453 42.707 42.059 0.325 0.000 1.134 392 L HN 0.129 nan 8.230 nan 0.000 0.502 393 Q N 2.759 122.676 119.800 0.196 0.000 2.215 393 Q HA 0.117 4.454 4.340 -0.005 0.000 0.256 393 Q C 0.531 176.601 176.000 0.116 0.000 0.972 393 Q CA -0.550 55.391 55.803 0.230 0.000 0.889 393 Q CB 1.313 30.137 28.738 0.143 0.000 1.281 393 Q HN 0.794 nan 8.270 nan 0.000 0.456 394 H N 2.011 121.176 119.070 0.158 0.000 2.289 394 H HA -0.174 4.379 4.556 -0.005 0.000 0.296 394 H C 1.102 176.405 175.328 -0.041 0.000 1.091 394 H CA 2.410 58.478 56.048 0.034 0.000 1.274 394 H CB 0.521 30.436 29.762 0.255 0.000 1.364 394 H HN 0.336 nan 8.280 nan 0.000 0.490 395 K N 0.601 120.990 120.400 -0.018 0.000 2.147 395 K HA -0.090 4.227 4.320 -0.005 0.000 0.205 395 K C 2.317 178.853 176.600 -0.107 0.000 1.049 395 K CA 1.527 57.770 56.287 -0.075 0.000 0.936 395 K CB -0.071 32.468 32.500 0.064 0.000 0.722 395 K HN 0.559 nan 8.250 nan 0.000 0.446 396 E N -0.935 119.218 120.200 -0.078 0.000 2.051 396 E HA -0.226 4.120 4.350 -0.005 0.000 0.192 396 E C 1.870 178.361 176.600 -0.182 0.000 0.991 396 E CA 1.303 57.656 56.400 -0.078 0.000 0.799 396 E CB -0.351 29.337 29.700 -0.020 0.000 0.748 396 E HN 0.372 nan 8.360 nan 0.000 0.449 397 Y N 1.962 121.979 120.300 -0.471 0.000 2.114 397 Y HA -0.255 4.293 4.550 -0.004 0.000 0.282 397 Y C 1.940 177.537 175.900 -0.505 0.000 1.165 397 Y CA 1.485 59.178 58.100 -0.679 0.000 1.148 397 Y CB -0.419 37.203 38.460 -1.397 0.000 0.972 397 Y HN -0.064 nan 8.280 nan 0.000 0.504 398 L N -0.836 119.949 121.223 -0.730 0.000 2.012 398 L HA -0.320 4.017 4.340 -0.005 0.000 0.210 398 L C 2.702 179.351 176.870 -0.368 0.000 1.073 398 L CA 1.580 56.044 54.840 -0.626 0.000 0.748 398 L CB -1.053 40.780 42.059 -0.377 0.000 0.891 398 L HN 0.388 nan 8.230 nan 0.000 0.431 399 C N -1.101 118.051 119.300 -0.247 0.000 2.432 399 C HA -0.122 4.335 4.460 -0.005 0.000 0.277 399 C C 2.839 177.746 174.990 -0.137 0.000 1.249 399 C CA 0.439 59.373 59.018 -0.139 0.000 1.725 399 C CB -0.533 27.163 27.740 -0.074 0.000 2.028 399 C HN 0.345 nan 8.230 nan 0.000 0.477 400 V N 1.082 120.891 119.914 -0.176 0.000 2.332 400 V HA -0.270 3.847 4.120 -0.005 0.000 0.248 400 V C 2.509 178.518 176.094 -0.143 0.000 1.055 400 V CA 2.234 64.455 62.300 -0.131 0.000 1.038 400 V CB -0.662 31.085 31.823 -0.128 0.000 0.651 400 V HN 0.577 nan 8.190 nan 0.000 0.450 401 K N -0.119 120.110 120.400 -0.285 0.000 2.097 401 K HA -0.132 4.185 4.320 -0.005 0.000 0.205 401 K C 2.179 178.817 176.600 0.064 0.000 1.050 401 K CA 1.386 57.547 56.287 -0.209 0.000 0.938 401 K CB -0.293 31.909 32.500 -0.496 0.000 0.718 401 K HN 0.451 nan 8.250 nan 0.000 0.442 402 A N 0.830 123.701 122.820 0.086 0.000 1.930 402 A HA -0.140 4.177 4.320 -0.005 0.000 0.217 402 A C 2.060 179.665 177.584 0.033 0.000 1.175 402 A CA 1.437 53.541 52.037 0.111 0.000 0.627 402 A CB -0.407 18.585 19.000 -0.012 0.000 0.815 402 A HN 0.298 nan 8.150 nan 0.000 0.443 403 M N -0.579 119.023 119.600 0.003 0.000 2.117 403 M HA -0.102 4.375 4.480 -0.005 0.000 0.262 403 M C 2.039 178.360 176.300 0.035 0.000 1.065 403 M CA 1.472 56.777 55.300 0.007 0.000 1.114 403 M CB -0.547 32.051 32.600 -0.003 0.000 1.361 403 M HN 0.389 nan 8.290 nan 0.000 0.408 404 I N 0.161 120.758 120.570 0.045 0.000 2.151 404 I HA -0.317 3.850 4.170 -0.005 0.000 0.243 404 I C 2.460 178.630 176.117 0.088 0.000 1.080 404 I CA 1.103 62.440 61.300 0.061 0.000 1.339 404 I CB -0.473 37.559 38.000 0.053 0.000 1.039 404 I HN 0.297 nan 8.210 nan 0.000 0.409 405 L N 0.913 122.211 121.223 0.125 0.000 1.994 405 L HA -0.173 4.164 4.340 -0.005 0.000 0.208 405 L C 2.207 179.141 176.870 0.107 0.000 1.071 405 L CA 1.919 56.839 54.840 0.133 0.000 0.745 405 L CB -0.530 41.597 42.059 0.114 0.000 0.892 405 L HN 0.131 nan 8.230 nan 0.000 0.431 406 L N -0.379 120.887 121.223 0.073 0.000 2.376 406 L HA -0.099 4.238 4.340 -0.005 0.000 0.219 406 L C 2.103 179.012 176.870 0.066 0.000 1.133 406 L CA 1.158 56.044 54.840 0.075 0.000 0.816 406 L CB -0.653 41.429 42.059 0.038 0.000 0.933 406 L HN 0.520 nan 8.230 nan 0.000 0.449 407 N N -0.102 118.634 118.700 0.059 0.000 2.299 407 N HA -0.073 4.664 4.740 -0.005 0.000 0.187 407 N C 1.305 176.851 175.510 0.059 0.000 1.099 407 N CA 0.393 53.474 53.050 0.052 0.000 0.867 407 N CB 0.405 38.917 38.487 0.042 0.000 0.974 407 N HN 0.204 nan 8.380 nan 0.000 0.477 408 S N 0.072 115.816 115.700 0.075 0.000 2.942 408 S HA 0.175 4.642 4.470 -0.005 0.000 0.244 408 S C 0.978 175.626 174.600 0.079 0.000 1.011 408 S CA -0.424 57.823 58.200 0.077 0.000 1.102 408 S CB -0.036 63.221 63.200 0.095 0.000 0.812 408 S HN 0.304 nan 8.310 nan 0.000 0.486 409 A N 2.089 124.950 122.820 0.068 0.000 2.253 409 A HA 0.254 4.571 4.320 -0.005 0.000 0.225 409 A C 0.767 178.385 177.584 0.057 0.000 1.521 409 A CA 0.118 52.192 52.037 0.063 0.000 1.494 409 A CB -0.760 18.271 19.000 0.051 0.000 0.804 409 A HN 0.614 nan 8.150 nan 0.000 0.614 422 S N 0.740 116.426 115.700 -0.023 0.000 2.641 422 S HA -0.038 4.429 4.470 -0.005 0.000 0.239 422 S C 1.745 176.339 174.600 -0.010 0.000 1.081 422 S CA 0.597 58.780 58.200 -0.029 0.000 0.904 422 S CB 0.220 63.390 63.200 -0.049 0.000 0.803 422 S HN 0.494 nan 8.310 nan 0.000 0.510 423 S N 1.910 117.610 115.700 0.001 0.000 2.408 423 S HA -0.272 4.195 4.470 -0.005 0.000 0.241 423 S C 2.002 176.612 174.600 0.016 0.000 1.080 423 S CA 1.677 59.885 58.200 0.012 0.000 1.109 423 S CB -0.171 63.039 63.200 0.016 0.000 0.966 423 S HN 0.274 nan 8.310 nan 0.000 0.449 424 R N 0.982 121.489 120.500 0.011 0.000 2.073 424 R HA 0.156 4.493 4.340 -0.005 0.000 0.229 424 R C 2.379 178.698 176.300 0.033 0.000 1.120 424 R CA 1.502 57.611 56.100 0.015 0.000 0.967 424 R CB -0.551 29.747 30.300 -0.003 0.000 0.862 424 R HN 0.505 nan 8.270 nan 0.000 0.436 425 K N 0.164 120.577 120.400 0.021 0.000 2.209 425 K HA -0.105 4.212 4.320 -0.005 0.000 0.204 425 K C 1.711 178.344 176.600 0.056 0.000 1.048 425 K CA 0.905 57.215 56.287 0.040 0.000 0.940 425 K CB -0.095 32.406 32.500 0.001 0.000 0.729 425 K HN 0.041 nan 8.250 nan 0.000 0.451 426 L N 0.792 122.035 121.223 0.032 0.000 2.027 426 L HA -0.022 4.315 4.340 -0.005 0.000 0.206 426 L C 2.181 179.077 176.870 0.043 0.000 1.074 426 L CA 2.009 56.868 54.840 0.031 0.000 0.745 426 L CB -0.804 41.270 42.059 0.026 0.000 0.898 426 L HN 0.174 nan 8.230 nan 0.000 0.433 427 A N -1.267 121.585 122.820 0.052 0.000 1.908 427 A HA -0.335 3.982 4.320 -0.005 0.000 0.218 427 A C 2.315 179.943 177.584 0.075 0.000 1.181 427 A CA 2.020 54.090 52.037 0.055 0.000 0.627 427 A CB -1.130 17.903 19.000 0.055 0.000 0.818 427 A HN 0.725 nan 8.150 nan 0.000 0.445 428 H N -0.832 118.234 119.070 -0.006 0.000 2.423 428 H HA -0.010 4.543 4.556 -0.005 0.000 0.297 428 H C 1.557 176.878 175.328 -0.013 0.000 1.075 428 H CA 1.514 57.556 56.048 -0.011 0.000 1.342 428 H CB -0.107 29.646 29.762 -0.015 0.000 1.395 428 H HN 0.301 nan 8.280 nan 0.000 0.530 429 L N -0.339 120.851 121.223 -0.056 0.000 2.156 429 L HA -0.067 4.270 4.340 -0.005 0.000 0.208 429 L C 2.246 179.058 176.870 -0.098 0.000 1.095 429 L CA 0.906 55.684 54.840 -0.103 0.000 0.770 429 L CB -0.938 41.108 42.059 -0.020 0.000 0.914 429 L HN 0.335 nan 8.230 nan 0.000 0.439 430 L N -0.617 120.574 121.223 -0.053 0.000 2.109 430 L HA -0.071 4.266 4.340 -0.005 0.000 0.207 430 L C 2.032 178.869 176.870 -0.056 0.000 1.086 430 L CA 1.457 56.275 54.840 -0.036 0.000 0.760 430 L CB -0.704 41.354 42.059 -0.002 0.000 0.910 430 L HN 0.218 nan 8.230 nan 0.000 0.437 431 N N -0.066 118.589 118.700 -0.074 0.000 2.331 431 N HA -0.038 4.699 4.740 -0.005 0.000 0.180 431 N C 1.799 177.236 175.510 -0.121 0.000 1.019 431 N CA 1.202 54.209 53.050 -0.072 0.000 0.881 431 N CB -0.261 38.201 38.487 -0.042 0.000 0.972 431 N HN 0.493 nan 8.380 nan 0.000 0.435 432 A N 0.113 122.809 122.820 -0.208 0.000 1.873 432 A HA -0.050 4.267 4.320 -0.005 0.000 0.215 432 A C 2.288 179.794 177.584 -0.130 0.000 1.186 432 A CA 1.206 53.117 52.037 -0.210 0.000 0.616 432 A CB -0.676 18.157 19.000 -0.277 0.000 0.823 432 A HN 0.093 nan 8.150 nan 0.000 0.442 433 V N -0.331 119.518 119.914 -0.108 0.000 2.427 433 V HA -0.182 3.935 4.120 -0.005 0.000 0.248 433 V C 2.666 178.733 176.094 -0.045 0.000 1.051 433 V CA 2.308 64.562 62.300 -0.078 0.000 1.048 433 V CB -1.218 30.562 31.823 -0.071 0.000 0.666 433 V HN 0.576 nan 8.190 nan 0.000 0.456 434 T N -0.540 113.992 114.554 -0.037 0.000 2.746 434 T HA -0.192 4.155 4.350 -0.005 0.000 0.267 434 T C 1.753 176.456 174.700 0.006 0.000 1.039 434 T CA 1.611 63.705 62.100 -0.011 0.000 1.142 434 T CB -0.356 68.508 68.868 -0.008 0.000 0.866 434 T HN 0.426 nan 8.240 nan 0.000 0.444 435 D N 0.993 121.388 120.400 -0.010 0.000 2.144 435 D HA -0.033 4.604 4.640 -0.005 0.000 0.199 435 D C 2.327 178.660 176.300 0.056 0.000 0.984 435 D CA 1.180 55.190 54.000 0.016 0.000 0.834 435 D CB -0.267 40.520 40.800 -0.021 0.000 0.955 435 D HN 0.384 nan 8.370 nan 0.000 0.465 436 A N 0.839 123.665 122.820 0.010 0.000 1.877 436 A HA -0.164 4.153 4.320 -0.005 0.000 0.216 436 A C 2.171 179.854 177.584 0.164 0.000 1.186 436 A CA 1.128 53.191 52.037 0.043 0.000 0.620 436 A CB -0.782 18.189 19.000 -0.048 0.000 0.822 436 A HN 0.277 nan 8.150 nan 0.000 0.443 437 L N 0.190 121.464 121.223 0.085 0.000 2.012 437 L HA -0.133 4.204 4.340 -0.005 0.000 0.210 437 L C 2.369 179.302 176.870 0.104 0.000 1.073 437 L CA 2.106 56.994 54.840 0.079 0.000 0.748 437 L CB -0.795 41.283 42.059 0.031 0.000 0.891 437 L HN 0.154 nan 8.230 nan 0.000 0.431 438 V N -1.077 118.898 119.914 0.101 0.000 2.324 438 V HA -0.335 3.782 4.120 -0.005 0.000 0.250 438 V C 2.209 178.383 176.094 0.133 0.000 1.060 438 V CA 2.242 64.598 62.300 0.094 0.000 1.042 438 V CB -1.068 30.805 31.823 0.085 0.000 0.650 438 V HN 0.804 nan 8.190 nan 0.000 0.450 439 W N 0.302 121.594 121.300 -0.013 0.000 2.358 439 W HA -0.181 4.476 4.660 -0.005 0.000 0.303 439 W C 2.248 178.763 176.519 -0.006 0.000 1.208 439 W CA 2.007 59.346 57.345 -0.009 0.000 1.274 439 W CB -0.275 29.177 29.460 -0.013 0.000 1.138 439 W HN 0.047 nan 8.180 nan 0.000 0.515 440 V N 1.281 121.292 119.914 0.162 0.000 2.295 440 V HA -0.328 3.789 4.120 -0.005 0.000 0.246 440 V C 2.208 178.222 176.094 -0.133 0.000 1.049 440 V CA 2.200 64.472 62.300 -0.047 0.000 1.024 440 V CB -0.894 30.994 31.823 0.108 0.000 0.648 440 V HN 0.201 nan 8.190 nan 0.000 0.447 441 I N 0.593 121.133 120.570 -0.049 0.000 2.286 441 I HA -0.238 3.929 4.170 -0.005 0.000 0.248 441 I C 2.633 178.694 176.117 -0.093 0.000 1.115 441 I CA 1.438 62.709 61.300 -0.049 0.000 1.392 441 I CB -0.599 37.396 38.000 -0.009 0.000 1.065 441 I HN 0.286 nan 8.210 nan 0.000 0.418 442 A N 0.469 123.213 122.820 -0.126 0.000 1.972 442 A HA -0.228 4.089 4.320 -0.005 0.000 0.219 442 A C 2.289 179.743 177.584 -0.216 0.000 1.169 442 A CA 1.535 53.483 52.037 -0.147 0.000 0.635 442 A CB -0.442 18.474 19.000 -0.141 0.000 0.810 442 A HN 0.304 nan 8.150 nan 0.000 0.446 443 K N 0.398 120.589 120.400 -0.348 0.000 2.504 443 K HA -0.065 4.252 4.320 -0.005 0.000 0.195 443 K C 2.031 178.512 176.600 -0.198 0.000 1.036 443 K CA 0.958 57.033 56.287 -0.354 0.000 0.984 443 K CB -0.075 32.078 32.500 -0.577 0.000 0.788 443 K HN 0.691 nan 8.250 nan 0.000 0.488 444 S N -1.188 114.427 115.700 -0.141 0.000 2.428 444 S HA 0.004 4.471 4.470 -0.005 0.000 0.230 444 S C 1.545 176.107 174.600 -0.063 0.000 1.014 444 S CA 0.827 58.980 58.200 -0.080 0.000 0.957 444 S CB 0.050 63.221 63.200 -0.049 0.000 0.784 444 S HN 0.412 nan 8.310 nan 0.000 0.499 445 G N 1.572 110.329 108.800 -0.072 0.000 2.176 445 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.232 445 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.232 445 G C 0.167 175.045 174.900 -0.036 0.000 0.986 445 G CA -0.021 45.048 45.100 -0.053 0.000 0.643 445 G HN 0.994 nan 8.290 nan 0.000 0.522 446 I N 0.656 121.207 120.570 -0.032 0.000 3.004 446 I HA 0.619 4.786 4.170 -0.005 0.000 0.287 446 I C 1.187 177.292 176.117 -0.020 0.000 1.144 446 I CA -0.165 61.123 61.300 -0.021 0.000 1.353 446 I CB 0.729 38.721 38.000 -0.014 0.000 1.417 446 I HN 0.470 nan 8.210 nan 0.000 0.602 447 S N 2.543 118.235 115.700 -0.013 0.000 2.563 447 S HA -0.067 4.400 4.470 -0.005 0.000 0.269 447 S C 1.309 175.902 174.600 -0.010 0.000 1.364 447 S CA 0.206 58.400 58.200 -0.011 0.000 1.010 447 S CB 1.111 64.307 63.200 -0.007 0.000 0.877 447 S HN 0.883 nan 8.310 nan 0.000 0.549 448 S N 0.607 116.303 115.700 -0.008 0.000 2.383 448 S HA -0.161 4.306 4.470 -0.005 0.000 0.229 448 S C 1.949 176.548 174.600 -0.003 0.000 1.030 448 S CA 1.361 59.557 58.200 -0.005 0.000 1.002 448 S CB -0.654 62.544 63.200 -0.002 0.000 0.829 448 S HN 0.735 nan 8.310 nan 0.000 0.467 449 Q N 0.212 120.011 119.800 -0.002 0.000 2.119 449 Q HA -0.018 4.319 4.340 -0.005 0.000 0.201 449 Q C 2.268 178.267 176.000 -0.002 0.000 0.972 449 Q CA 1.215 57.017 55.803 -0.001 0.000 0.847 449 Q CB -0.404 28.333 28.738 -0.001 0.000 0.903 449 Q HN 0.571 nan 8.270 nan 0.000 0.433 450 Q N 0.151 119.949 119.800 -0.003 0.000 2.224 450 Q HA -0.092 4.245 4.340 -0.005 0.000 0.203 450 Q C 1.909 177.908 176.000 -0.002 0.000 0.970 450 Q CA 0.928 56.730 55.803 -0.002 0.000 0.865 450 Q CB -0.063 28.673 28.738 -0.004 0.000 0.922 450 Q HN 0.502 nan 8.270 nan 0.000 0.445 451 Q N -0.257 119.541 119.800 -0.004 0.000 2.079 451 Q HA -0.061 4.276 4.340 -0.005 0.000 0.200 451 Q C 2.231 178.233 176.000 0.003 0.000 0.974 451 Q CA 1.373 57.175 55.803 -0.003 0.000 0.840 451 Q CB 0.069 28.802 28.738 -0.007 0.000 0.898 451 Q HN 0.233 nan 8.270 nan 0.000 0.430 452 S N 0.520 116.221 115.700 0.003 0.000 2.368 452 S HA -0.167 4.300 4.470 -0.005 0.000 0.225 452 S C 1.816 176.419 174.600 0.004 0.000 1.030 452 S CA 1.178 59.381 58.200 0.005 0.000 0.999 452 S CB -0.140 63.062 63.200 0.004 0.000 0.844 452 S HN 0.221 nan 8.310 nan 0.000 0.459 453 M N 1.359 120.960 119.600 0.001 0.000 2.175 453 M HA 0.006 4.483 4.480 -0.005 0.000 0.264 453 M C 1.996 178.296 176.300 0.001 0.000 1.063 453 M CA 1.301 56.601 55.300 -0.001 0.000 1.119 453 M CB -0.405 32.194 32.600 -0.002 0.000 1.377 453 M HN 0.209 nan 8.290 nan 0.000 0.415 454 R N -0.518 119.986 120.500 0.006 0.000 2.075 454 R HA -0.143 4.193 4.340 -0.005 0.000 0.232 454 R C 2.014 178.325 176.300 0.018 0.000 1.126 454 R CA 1.398 57.506 56.100 0.014 0.000 0.963 454 R CB -0.604 29.707 30.300 0.018 0.000 0.858 454 R HN 0.357 nan 8.270 nan 0.000 0.435 455 L N 0.858 122.091 121.223 0.016 0.000 2.042 455 L HA -0.071 4.266 4.340 -0.005 0.000 0.210 455 L C 2.244 179.122 176.870 0.013 0.000 1.076 455 L CA 2.176 57.028 54.840 0.019 0.000 0.749 455 L CB -0.697 41.373 42.059 0.017 0.000 0.893 455 L HN 0.308 nan 8.230 nan 0.000 0.432 456 A N -0.516 122.307 122.820 0.004 0.000 1.873 456 A HA -0.192 4.125 4.320 -0.005 0.000 0.215 456 A C 2.106 179.677 177.584 -0.021 0.000 1.186 456 A CA 1.709 53.742 52.037 -0.007 0.000 0.616 456 A CB -0.770 18.224 19.000 -0.009 0.000 0.823 456 A HN 0.598 nan 8.150 nan 0.000 0.442 457 N N 0.169 118.857 118.700 -0.021 0.000 2.166 457 N HA -0.103 4.634 4.740 -0.005 0.000 0.186 457 N C 1.719 177.197 175.510 -0.054 0.000 1.019 457 N CA 1.320 54.343 53.050 -0.045 0.000 0.856 457 N CB -0.448 38.020 38.487 -0.032 0.000 0.993 457 N HN 0.500 nan 8.380 nan 0.000 0.426 458 L N 0.747 121.974 121.223 0.007 0.000 2.027 458 L HA -0.071 4.266 4.340 -0.005 0.000 0.206 458 L C 2.202 179.102 176.870 0.050 0.000 1.074 458 L CA 0.834 55.717 54.840 0.072 0.000 0.745 458 L CB -0.383 41.749 42.059 0.122 0.000 0.898 458 L HN 0.113 nan 8.230 nan 0.000 0.433 459 L N -1.104 120.133 121.223 0.022 0.000 2.291 459 L HA -0.165 4.172 4.340 -0.005 0.000 0.214 459 L C 2.464 179.314 176.870 -0.034 0.000 1.120 459 L CA 0.817 55.664 54.840 0.012 0.000 0.799 459 L CB -0.331 41.736 42.059 0.012 0.000 0.925 459 L HN 0.370 nan 8.230 nan 0.000 0.446 460 M N -0.476 119.075 119.600 -0.081 0.000 2.460 460 M HA -0.134 4.343 4.480 -0.005 0.000 0.263 460 M C 1.866 178.003 176.300 -0.272 0.000 1.071 460 M CA 1.255 56.472 55.300 -0.138 0.000 1.096 460 M CB -0.002 32.513 32.600 -0.142 0.000 1.408 460 M HN 0.299 nan 8.290 nan 0.000 0.463 461 L N -0.639 120.422 121.223 -0.270 0.000 2.418 461 L HA -0.063 4.274 4.340 -0.005 0.000 0.218 461 L C 2.012 178.816 176.870 -0.110 0.000 1.125 461 L CA 0.175 54.783 54.840 -0.386 0.000 0.835 461 L CB -0.324 41.440 42.059 -0.491 0.000 0.953 461 L HN 0.329 nan 8.230 nan 0.000 0.454 462 L N -0.708 120.511 121.223 -0.006 0.000 2.131 462 L HA -0.194 4.143 4.340 -0.005 0.000 0.210 462 L C 2.644 179.560 176.870 0.077 0.000 1.092 462 L CA 1.016 55.896 54.840 0.067 0.000 0.759 462 L CB -0.458 41.635 42.059 0.056 0.000 0.903 462 L HN 0.244 nan 8.230 nan 0.000 0.435 463 S N -1.437 114.297 115.700 0.056 0.000 2.382 463 S HA -0.201 4.266 4.470 -0.005 0.000 0.228 463 S C 1.750 176.487 174.600 0.228 0.000 1.027 463 S CA 1.075 59.347 58.200 0.121 0.000 0.991 463 S CB -0.475 62.795 63.200 0.117 0.000 0.823 463 S HN 0.561 nan 8.310 nan 0.000 0.469 464 H N -0.034 119.054 119.070 0.030 0.000 2.389 464 H HA 0.015 4.568 4.556 -0.005 0.000 0.299 464 H C 2.106 177.489 175.328 0.091 0.000 1.081 464 H CA 1.178 57.253 56.048 0.046 0.000 1.345 464 H CB 0.005 29.766 29.762 -0.001 0.000 1.393 464 H HN 0.205 nan 8.280 nan 0.000 0.520 465 V N 0.972 121.017 119.914 0.219 0.000 2.358 465 V HA -0.221 3.896 4.120 -0.005 0.000 0.246 465 V C 2.460 178.615 176.094 0.103 0.000 1.047 465 V CA 1.740 64.133 62.300 0.154 0.000 1.035 465 V CB -0.385 31.525 31.823 0.146 0.000 0.658 465 V HN 0.235 nan 8.190 nan 0.000 0.452 466 R N -0.258 120.307 120.500 0.108 0.000 2.096 466 R HA -0.173 4.164 4.340 -0.005 0.000 0.235 466 R C 2.373 178.721 176.300 0.080 0.000 1.127 466 R CA 1.740 57.883 56.100 0.072 0.000 0.968 466 R CB -0.809 29.539 30.300 0.080 0.000 0.861 466 R HN 0.676 nan 8.270 nan 0.000 0.440 467 H N -0.665 118.419 119.070 0.025 0.000 2.395 467 H HA 0.024 4.577 4.556 -0.005 0.000 0.299 467 H C 1.485 176.808 175.328 -0.008 0.000 1.070 467 H CA 1.461 57.511 56.048 0.003 0.000 1.356 467 H CB 0.192 29.950 29.762 -0.006 0.000 1.401 467 H HN 0.362 nan 8.280 nan 0.000 0.524 468 A N -0.007 122.840 122.820 0.044 0.000 1.930 468 A HA -0.149 4.168 4.320 -0.005 0.000 0.217 468 A C 2.706 180.247 177.584 -0.072 0.000 1.175 468 A CA 1.578 53.607 52.037 -0.013 0.000 0.627 468 A CB -0.835 18.195 19.000 0.050 0.000 0.815 468 A HN 0.466 nan 8.150 nan 0.000 0.443 469 S N 0.123 115.777 115.700 -0.075 0.000 2.359 469 S HA -0.233 4.234 4.470 -0.005 0.000 0.224 469 S C 1.843 176.343 174.600 -0.166 0.000 1.035 469 S CA 1.874 59.985 58.200 -0.149 0.000 1.018 469 S CB -0.699 62.401 63.200 -0.165 0.000 0.876 469 S HN 0.748 nan 8.310 nan 0.000 0.448 470 N N 0.423 119.035 118.700 -0.147 0.000 2.069 470 N HA -0.101 4.636 4.740 -0.005 0.000 0.191 470 N C 1.817 177.242 175.510 -0.141 0.000 1.031 470 N CA 1.324 54.288 53.050 -0.142 0.000 0.852 470 N CB -0.072 38.323 38.487 -0.153 0.000 1.018 470 N HN 0.264 nan 8.380 nan 0.000 0.423 471 K N 0.595 120.881 120.400 -0.190 0.000 2.097 471 K HA -0.043 4.274 4.320 -0.005 0.000 0.206 471 K C 2.123 178.696 176.600 -0.044 0.000 1.049 471 K CA 0.994 57.203 56.287 -0.130 0.000 0.933 471 K CB -0.831 31.571 32.500 -0.164 0.000 0.717 471 K HN 0.269 nan 8.250 nan 0.000 0.442 472 G N 1.102 109.866 108.800 -0.061 0.000 2.421 472 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.216 472 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.216 472 G C 1.633 176.547 174.900 0.023 0.000 1.171 472 G CA 0.675 45.764 45.100 -0.018 0.000 0.775 472 G HN 0.183 nan 8.290 nan 0.000 0.543 473 M N 0.158 119.730 119.600 -0.047 0.000 2.254 473 M HA 0.019 4.496 4.480 -0.005 0.000 0.265 473 M C 2.442 178.771 176.300 0.048 0.000 1.066 473 M CA 1.063 56.366 55.300 0.006 0.000 1.123 473 M CB -0.149 32.420 32.600 -0.051 0.000 1.388 473 M HN 0.289 nan 8.290 nan 0.000 0.425 474 E N 0.222 120.435 120.200 0.022 0.000 2.072 474 E HA -0.262 4.085 4.350 -0.005 0.000 0.191 474 E C 1.882 178.502 176.600 0.034 0.000 0.985 474 E CA 1.352 57.763 56.400 0.019 0.000 0.801 474 E CB -0.332 29.366 29.700 -0.003 0.000 0.750 474 E HN 0.574 nan 8.360 nan 0.000 0.452 475 H N 0.666 119.719 119.070 -0.028 0.000 2.293 475 H HA -0.141 4.412 4.556 -0.005 0.000 0.300 475 H C 2.397 177.719 175.328 -0.011 0.000 1.082 475 H CA 1.708 57.740 56.048 -0.027 0.000 1.308 475 H CB -0.143 29.597 29.762 -0.037 0.000 1.375 475 H HN 0.239 nan 8.280 nan 0.000 0.495 476 L N 1.339 122.638 121.223 0.127 0.000 2.042 476 L HA -0.152 4.185 4.340 -0.005 0.000 0.210 476 L C 2.601 179.471 176.870 -0.000 0.000 1.076 476 L CA 1.264 56.156 54.840 0.087 0.000 0.749 476 L CB -1.057 41.104 42.059 0.170 0.000 0.893 476 L HN 0.306 nan 8.230 nan 0.000 0.432 477 L N -0.044 121.189 121.223 0.016 0.000 2.042 477 L HA -0.276 4.061 4.340 -0.005 0.000 0.210 477 L C 2.316 179.152 176.870 -0.058 0.000 1.076 477 L CA 2.258 57.095 54.840 -0.005 0.000 0.749 477 L CB -1.316 40.754 42.059 0.018 0.000 0.893 477 L HN 0.608 nan 8.230 nan 0.000 0.432 478 N N -0.160 118.481 118.700 -0.099 0.000 2.142 478 N HA -0.202 4.535 4.740 -0.005 0.000 0.186 478 N C 1.803 177.215 175.510 -0.162 0.000 1.023 478 N CA 1.393 54.361 53.050 -0.136 0.000 0.852 478 N CB 0.012 38.388 38.487 -0.185 0.000 0.998 478 N HN 0.288 nan 8.380 nan 0.000 0.424 479 M N 1.285 120.755 119.600 -0.218 0.000 2.213 479 M HA -0.121 4.356 4.480 -0.005 0.000 0.263 479 M C 2.131 178.365 176.300 -0.111 0.000 1.062 479 M CA 1.041 56.237 55.300 -0.174 0.000 1.105 479 M CB -0.795 31.706 32.600 -0.165 0.000 1.385 479 M HN 0.226 nan 8.290 nan 0.000 0.417 480 K N -0.162 120.176 120.400 -0.103 0.000 2.031 480 K HA -0.123 4.194 4.320 -0.005 0.000 0.205 480 K C 2.034 178.574 176.600 -0.100 0.000 1.049 480 K CA 1.482 57.700 56.287 -0.116 0.000 0.939 480 K CB 0.019 32.444 32.500 -0.125 0.000 0.717 480 K HN 0.311 nan 8.250 nan 0.000 0.438 481 C N 1.059 120.311 119.300 -0.079 0.000 2.435 481 C HA 0.006 4.463 4.460 -0.005 0.000 0.279 481 C C 2.360 177.318 174.990 -0.053 0.000 1.321 481 C CA 0.648 59.631 59.018 -0.058 0.000 1.752 481 C CB -0.546 27.165 27.740 -0.049 0.000 1.959 481 C HN 0.470 nan 8.230 nan 0.000 0.500 482 K N 0.705 121.066 120.400 -0.065 0.000 2.432 482 K HA 0.023 4.340 4.320 -0.005 0.000 0.196 482 K C 0.605 177.178 176.600 -0.044 0.000 1.038 482 K CA 0.504 56.758 56.287 -0.055 0.000 0.986 482 K CB -0.401 32.056 32.500 -0.071 0.000 0.782 482 K HN 0.614 nan 8.250 nan 0.000 0.485 483 N N -1.829 116.841 118.700 -0.049 0.000 2.782 483 N HA -0.190 4.547 4.740 -0.005 0.000 0.251 483 N C 0.304 175.796 175.510 -0.029 0.000 1.101 483 N CA 0.347 53.375 53.050 -0.036 0.000 0.764 483 N CB -1.424 37.054 38.487 -0.015 0.000 1.122 483 N HN -0.069 nan 8.380 nan 0.000 0.561 484 V N -0.614 119.276 119.914 -0.040 0.000 2.667 484 V HA 0.034 4.151 4.120 -0.005 0.000 0.252 484 V C 0.968 177.052 176.094 -0.017 0.000 1.065 484 V CA 1.525 63.808 62.300 -0.028 0.000 1.083 484 V CB 0.435 32.234 31.823 -0.041 0.000 0.692 484 V HN 0.342 nan 8.190 nan 0.000 0.468 485 V N 0.637 120.533 119.914 -0.031 0.000 3.000 485 V HA 0.486 4.603 4.120 -0.005 0.000 0.300 485 V C -2.748 173.314 176.094 -0.054 0.000 1.251 485 V CA -1.721 60.567 62.300 -0.020 0.000 0.972 485 V CB 2.899 34.716 31.823 -0.010 0.000 1.065 485 V HN 0.148 nan 8.190 nan 0.000 0.431 486 P HA 0.416 nan 4.420 nan 0.000 0.278 486 P C -1.326 175.887 177.300 -0.146 0.000 1.238 486 P CA -0.153 62.903 63.100 -0.075 0.000 0.794 486 P CB 1.644 33.423 31.700 0.132 0.000 0.955 487 V N 4.106 123.754 119.914 -0.444 0.000 2.509 487 V HA 0.366 4.483 4.120 -0.005 0.000 0.289 487 V C -0.877 175.016 176.094 -0.336 0.000 1.026 487 V CA -0.226 61.901 62.300 -0.288 0.000 0.872 487 V CB 0.586 32.274 31.823 -0.226 0.000 1.017 487 V HN 0.540 nan 8.190 nan 0.000 0.436 488 Y N 0.782 121.070 120.300 -0.020 0.000 2.889 488 Y HA 0.505 5.052 4.550 -0.005 0.000 0.317 488 Y C 0.795 176.668 175.900 -0.044 0.000 1.414 488 Y CA -0.636 57.450 58.100 -0.025 0.000 1.091 488 Y CB 0.811 39.262 38.460 -0.016 0.000 1.358 488 Y HN 0.655 nan 8.280 nan 0.000 0.487 489 D N -0.425 120.061 120.400 0.143 0.000 3.417 489 D HA -0.347 4.290 4.640 -0.005 0.000 0.163 489 D C 1.331 177.618 176.300 -0.022 0.000 1.070 489 D CA 1.376 55.396 54.000 0.034 0.000 1.047 489 D CB -0.599 40.204 40.800 0.006 0.000 0.514 489 D HN 0.510 nan 8.370 nan 0.000 0.532 490 L N 0.173 121.365 121.223 -0.052 0.000 2.017 490 L HA -0.179 4.158 4.340 -0.005 0.000 0.208 490 L C 2.858 179.615 176.870 -0.187 0.000 1.073 490 L CA 1.548 56.325 54.840 -0.105 0.000 0.745 490 L CB -0.443 41.557 42.059 -0.099 0.000 0.894 490 L HN 0.372 nan 8.230 nan 0.000 0.432 491 L N -0.111 121.004 121.223 -0.180 0.000 2.043 491 L HA -0.269 4.067 4.340 -0.005 0.000 0.212 491 L C 2.330 179.063 176.870 -0.228 0.000 1.075 491 L CA 1.752 56.435 54.840 -0.261 0.000 0.752 491 L CB -0.683 41.293 42.059 -0.138 0.000 0.891 491 L HN 0.257 nan 8.230 nan 0.000 0.432 492 L N -0.449 120.710 121.223 -0.107 0.000 2.005 492 L HA -0.171 4.166 4.340 -0.005 0.000 0.207 492 L C 2.395 179.226 176.870 -0.065 0.000 1.072 492 L CA 1.771 56.578 54.840 -0.055 0.000 0.744 492 L CB -0.902 41.167 42.059 0.017 0.000 0.895 492 L HN 0.387 nan 8.230 nan 0.000 0.433 493 E N -0.934 119.210 120.200 -0.093 0.000 2.070 493 E HA -0.277 4.069 4.350 -0.005 0.000 0.197 493 E C 2.106 178.635 176.600 -0.119 0.000 1.004 493 E CA 1.813 58.146 56.400 -0.112 0.000 0.805 493 E CB -0.191 29.438 29.700 -0.118 0.000 0.744 493 E HN 0.423 nan 8.360 nan 0.000 0.451 494 M N 0.350 119.799 119.600 -0.251 0.000 2.086 494 M HA -0.152 4.325 4.480 -0.005 0.000 0.261 494 M C 2.431 178.703 176.300 -0.047 0.000 1.067 494 M CA 1.261 56.323 55.300 -0.397 0.000 1.116 494 M CB -1.123 30.752 32.600 -1.208 0.000 1.348 494 M HN 0.209 nan 8.290 nan 0.000 0.407 495 L N 0.367 121.578 121.223 -0.019 0.000 1.971 495 L HA -0.304 4.033 4.340 -0.005 0.000 0.215 495 L C 2.301 179.307 176.870 0.226 0.000 1.072 495 L CA 1.671 56.669 54.840 0.263 0.000 0.758 495 L CB -0.610 41.542 42.059 0.154 0.000 0.889 495 L HN 0.388 nan 8.230 nan 0.000 0.433 496 N N 0.167 118.963 118.700 0.160 0.000 2.289 496 N HA -0.149 4.588 4.740 -0.005 0.000 0.184 496 N C 1.052 176.725 175.510 0.271 0.000 1.016 496 N CA 1.081 54.272 53.050 0.234 0.000 0.872 496 N CB -0.242 38.446 38.487 0.334 0.000 0.973 496 N HN 0.432 nan 8.380 nan 0.000 0.433 497 A N 1.150 124.092 122.820 0.204 0.000 2.745 497 A HA -0.202 4.115 4.320 -0.005 0.000 0.296 497 A C 0.499 178.211 177.584 0.214 0.000 1.500 497 A CA 1.525 53.677 52.037 0.192 0.000 0.766 497 A CB -2.619 16.518 19.000 0.228 0.000 1.030 497 A HN 0.779 nan 8.150 nan 0.000 0.489 498 H N -2.060 117.035 119.070 0.041 0.000 2.750 498 H HA 0.356 4.909 4.556 -0.005 0.000 0.239 498 H C 0.648 175.979 175.328 0.005 0.000 1.210 498 H CA 0.596 56.656 56.048 0.020 0.000 0.936 498 H CB -0.844 28.927 29.762 0.016 0.000 2.074 498 H HN 0.808 nan 8.280 nan 0.000 0.622 499 V N -0.172 119.674 119.914 -0.113 0.000 3.141 499 V HA 0.143 4.260 4.120 -0.005 0.000 0.265 499 V C 0.601 176.667 176.094 -0.047 0.000 1.126 499 V CA 1.038 63.260 62.300 -0.130 0.000 1.141 499 V CB -1.371 30.410 31.823 -0.070 0.000 0.743 499 V HN 0.488 nan 8.190 nan 0.000 0.492 500 L N 0.000 121.217 121.223 -0.010 0.000 2.949 500 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 500 L CA 0.000 54.812 54.840 -0.046 0.000 0.813 500 L CB 0.000 41.965 42.059 -0.156 0.000 0.961 500 L HN 0.000 nan 8.230 nan 0.000 0.502