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 2v4b_1_B DATA FIRST_RESID 256 DATA SEQUENCE SHRYVETMLV ADQSMAEFHG SGLKHYLLTL FSVAARLYKH PSIRNSVSLV DATA SEQUENCE VVKILVIHDE QKGPEVTSNA ALTLRNFcNW QKQHNPPSDR DAEHYDTAIL DATA SEQUENCE FTRQDLcGSQ TcDTLGMADV GTVcDPSRSc SVIEDDGLQA AFTTAHELGH DATA SEQUENCE VFNMPHDDAK QcASLNXXXX XSHMMASMLX NLDHSQPWSP cSAYMITSFL DATA SEQUENCE DNGHGEcLMD KPQNPIQLPG DLPGTSYDAN RQcQFTFGED SKHcXXXXXT DATA SEQUENCE cSTLWcTGXX XXXLVcQTKH FPWADGTSCG EGKWcINGKC VNKLVPR 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 256 S HA 0.000 nan 4.470 nan 0.000 0.327 256 S C 0.000 174.504 174.600 -0.161 0.000 1.055 256 S CA 0.000 58.166 58.200 -0.056 0.000 1.107 256 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 257 H N 3.013 122.050 119.070 -0.054 0.000 2.646 257 H HA 0.392 4.947 4.556 -0.003 0.000 0.325 257 H C 0.173 175.329 175.328 -0.287 0.000 1.075 257 H CA -0.310 55.619 56.048 -0.197 0.000 1.421 257 H CB 0.711 30.361 29.762 -0.187 0.000 1.461 257 H HN 0.347 nan 8.280 nan 0.000 0.525 258 R N 3.218 123.540 120.500 -0.297 0.000 2.474 258 R HA 0.307 4.645 4.340 -0.003 0.000 0.295 258 R C -0.964 175.088 176.300 -0.414 0.000 0.980 258 R CA -0.726 55.258 56.100 -0.193 0.000 0.934 258 R CB 0.997 31.258 30.300 -0.064 0.000 1.101 258 R HN 0.571 nan 8.270 nan 0.000 0.469 259 Y N 0.004 120.375 120.300 0.118 0.000 2.329 259 Y HA 0.263 4.811 4.550 -0.003 0.000 0.328 259 Y C -0.014 175.966 175.900 0.133 0.000 0.992 259 Y CA -0.956 57.214 58.100 0.118 0.000 1.151 259 Y CB 1.996 40.516 38.460 0.099 0.000 1.150 259 Y HN 0.144 nan 8.280 nan 0.000 0.450 260 V N 3.550 123.618 119.914 0.257 0.000 2.320 260 V HA 0.188 4.306 4.120 -0.003 0.000 0.265 260 V C -0.042 176.191 176.094 0.232 0.000 1.048 260 V CA -0.888 61.547 62.300 0.225 0.000 0.865 260 V CB 0.210 32.154 31.823 0.201 0.000 1.043 260 V HN 0.729 nan 8.190 nan 0.000 0.474 261 E N 3.139 123.466 120.200 0.211 0.000 2.265 261 E HA 0.300 4.648 4.350 -0.003 0.000 0.272 261 E C -0.200 176.507 176.600 0.177 0.000 1.067 261 E CA 0.016 56.529 56.400 0.188 0.000 0.900 261 E CB 0.720 30.530 29.700 0.183 0.000 1.017 261 E HN 0.638 nan 8.360 nan 0.000 0.431 262 T N 3.632 118.253 114.554 0.112 0.000 2.812 262 T HA 0.291 4.640 4.350 -0.003 0.000 0.282 262 T C -0.254 174.357 174.700 -0.149 0.000 0.990 262 T CA -0.643 61.466 62.100 0.015 0.000 0.960 262 T CB 1.047 69.920 68.868 0.008 0.000 0.948 262 T HN 0.367 nan 8.240 nan 0.000 0.438 263 M N 4.645 124.045 119.600 -0.335 0.000 2.146 263 M HA 0.465 4.943 4.480 -0.003 0.000 0.357 263 M C -1.376 174.775 176.300 -0.248 0.000 1.261 263 M CA -0.585 54.440 55.300 -0.458 0.000 1.106 263 M CB 0.231 32.212 32.600 -1.032 0.000 1.612 263 M HN 0.507 nan 8.290 nan 0.000 0.470 264 L N 6.101 127.216 121.223 -0.179 0.000 2.282 264 L HA 0.606 4.944 4.340 -0.003 0.000 0.288 264 L C -0.887 175.992 176.870 0.014 0.000 1.033 264 L CA -0.940 53.879 54.840 -0.036 0.000 0.807 264 L CB 1.453 43.460 42.059 -0.086 0.000 1.209 264 L HN 0.450 nan 8.230 nan 0.000 0.423 265 V N 1.953 121.919 119.914 0.088 0.000 2.628 265 V HA 0.811 4.930 4.120 -0.003 0.000 0.306 265 V C -0.051 176.064 176.094 0.035 0.000 1.045 265 V CA -0.599 61.733 62.300 0.052 0.000 0.905 265 V CB 1.796 33.685 31.823 0.111 0.000 0.997 265 V HN 0.858 nan 8.190 nan 0.000 0.436 266 A N 2.655 125.459 122.820 -0.027 0.000 2.359 266 A HA 0.768 5.086 4.320 -0.003 0.000 0.303 266 A C -0.563 176.951 177.584 -0.116 0.000 1.066 266 A CA -0.658 51.356 52.037 -0.039 0.000 0.730 266 A CB 1.141 20.108 19.000 -0.054 0.000 1.211 266 A HN 0.915 nan 8.150 nan 0.000 0.439 267 D N 1.139 121.463 120.400 -0.127 0.000 2.447 267 D HA 0.056 4.695 4.640 -0.003 0.000 0.265 267 D C 0.966 177.193 176.300 -0.122 0.000 1.250 267 D CA -0.138 53.768 54.000 -0.157 0.000 1.046 267 D CB 0.337 41.035 40.800 -0.170 0.000 1.095 267 D HN 0.551 nan 8.370 nan 0.000 0.555 268 Q N -0.594 119.142 119.800 -0.107 0.000 2.119 268 Q HA -0.179 4.159 4.340 -0.003 0.000 0.201 268 Q C 1.961 177.938 176.000 -0.038 0.000 0.972 268 Q CA 2.022 57.780 55.803 -0.074 0.000 0.847 268 Q CB -0.132 28.579 28.738 -0.045 0.000 0.903 268 Q HN 0.595 nan 8.270 nan 0.000 0.433 269 S N -0.043 115.636 115.700 -0.034 0.000 2.370 269 S HA -0.198 4.270 4.470 -0.003 0.000 0.226 269 S C 1.951 176.566 174.600 0.025 0.000 1.033 269 S CA 1.358 59.554 58.200 -0.008 0.000 1.011 269 S CB -0.320 62.861 63.200 -0.032 0.000 0.852 269 S HN 0.330 nan 8.310 nan 0.000 0.457 270 M N 2.023 121.632 119.600 0.015 0.000 2.132 270 M HA 0.103 4.582 4.480 -0.003 0.000 0.263 270 M C 2.776 179.153 176.300 0.128 0.000 1.065 270 M CA 1.605 56.961 55.300 0.094 0.000 1.122 270 M CB -1.976 30.655 32.600 0.053 0.000 1.365 270 M HN 0.553 nan 8.290 nan 0.000 0.411 271 A N 0.342 123.169 122.820 0.012 0.000 1.883 271 A HA -0.196 4.122 4.320 -0.003 0.000 0.217 271 A C 2.084 179.703 177.584 0.060 0.000 1.186 271 A CA 1.923 53.949 52.037 -0.018 0.000 0.624 271 A CB -0.769 18.112 19.000 -0.199 0.000 0.822 271 A HN 0.589 nan 8.150 nan 0.000 0.444 272 E N -1.658 118.576 120.200 0.056 0.000 2.072 272 E HA -0.145 4.203 4.350 -0.003 0.000 0.191 272 E C 1.792 178.412 176.600 0.033 0.000 0.985 272 E CA 1.190 57.620 56.400 0.051 0.000 0.801 272 E CB -0.251 29.475 29.700 0.043 0.000 0.750 272 E HN 0.696 nan 8.360 nan 0.000 0.452 273 F N 1.046 120.935 119.950 -0.101 0.000 2.075 273 F HA -0.198 4.329 4.527 -0.000 0.000 0.297 273 F C 2.264 177.897 175.800 -0.277 0.000 1.113 273 F CA 1.641 59.507 58.000 -0.224 0.000 1.218 273 F CB 0.084 38.869 39.000 -0.359 0.000 0.984 273 F HN 0.071 nan 8.300 nan 0.000 0.472 274 H N -0.178 118.945 119.070 0.088 0.000 2.544 274 H HA 0.225 4.780 4.556 -0.002 0.000 0.269 274 H C 1.815 177.137 175.328 -0.010 0.000 0.970 274 H CA 0.736 56.787 56.048 0.005 0.000 1.219 274 H CB -0.497 29.248 29.762 -0.028 0.000 1.421 274 H HN 0.462 nan 8.280 nan 0.000 0.555 275 G N 1.200 110.059 108.800 0.099 0.000 2.596 275 G HA2 -0.430 3.529 3.960 -0.003 0.000 0.295 275 G HA3 -0.430 3.529 3.960 -0.003 0.000 0.295 275 G C 1.544 176.509 174.900 0.110 0.000 1.240 275 G CA 1.707 46.855 45.100 0.080 0.000 0.985 275 G HN 0.498 nan 8.290 nan 0.000 0.555 276 S N 0.042 115.796 115.700 0.089 0.000 2.419 276 S HA 0.112 4.580 4.470 -0.003 0.000 0.233 276 S C 2.468 177.132 174.600 0.107 0.000 1.016 276 S CA 1.784 60.038 58.200 0.091 0.000 0.974 276 S CB -0.683 62.556 63.200 0.065 0.000 0.786 276 S HN 2.118 nan 8.310 nan 0.000 0.492 277 G N 1.145 110.024 108.800 0.132 0.000 2.625 277 G HA2 0.030 3.988 3.960 -0.003 0.000 0.214 277 G HA3 0.030 3.988 3.960 -0.003 0.000 0.214 277 G C 1.156 176.160 174.900 0.174 0.000 1.132 277 G CA 0.588 45.797 45.100 0.182 0.000 0.782 277 G HN 0.485 nan 8.290 nan 0.000 0.538 278 L N 0.409 121.699 121.223 0.112 0.000 2.042 278 L HA -0.024 4.314 4.340 -0.003 0.000 0.210 278 L C 2.621 179.475 176.870 -0.027 0.000 1.076 278 L CA 2.005 56.841 54.840 -0.008 0.000 0.749 278 L CB -0.339 41.728 42.059 0.014 0.000 0.893 278 L HN 0.135 nan 8.230 nan 0.000 0.432 279 K N -1.810 118.608 120.400 0.030 0.000 2.062 279 K HA -0.203 4.115 4.320 -0.003 0.000 0.205 279 K C 2.178 178.788 176.600 0.015 0.000 1.051 279 K CA 1.406 57.692 56.287 -0.001 0.000 0.941 279 K CB -0.294 32.220 32.500 0.023 0.000 0.719 279 K HN 0.483 nan 8.250 nan 0.000 0.440 280 H N -0.505 118.581 119.070 0.027 0.000 2.387 280 H HA -0.173 4.382 4.556 -0.002 0.000 0.299 280 H C 1.930 177.307 175.328 0.082 0.000 1.090 280 H CA 1.760 57.840 56.048 0.054 0.000 1.332 280 H CB -0.074 29.743 29.762 0.091 0.000 1.386 280 H HN 0.254 nan 8.280 nan 0.000 0.516 281 Y N 0.436 120.752 120.300 0.026 0.000 2.145 281 Y HA -0.217 4.332 4.550 -0.001 0.000 0.286 281 Y C 2.126 177.819 175.900 -0.344 0.000 1.145 281 Y CA 1.783 59.780 58.100 -0.171 0.000 1.148 281 Y CB -0.237 37.898 38.460 -0.541 0.000 0.981 281 Y HN 0.189 nan 8.280 nan 0.000 0.507 282 L N -0.405 120.638 121.223 -0.300 0.000 2.046 282 L HA -0.268 4.071 4.340 -0.003 0.000 0.208 282 L C 2.385 179.044 176.870 -0.352 0.000 1.077 282 L CA 1.352 55.903 54.840 -0.481 0.000 0.747 282 L CB -0.683 41.126 42.059 -0.417 0.000 0.896 282 L HN 0.309 nan 8.230 nan 0.000 0.432 283 L N -1.003 120.067 121.223 -0.254 0.000 2.141 283 L HA -0.158 4.180 4.340 -0.003 0.000 0.209 283 L C 2.579 179.340 176.870 -0.182 0.000 1.094 283 L CA 1.091 55.825 54.840 -0.177 0.000 0.763 283 L CB -0.785 41.168 42.059 -0.176 0.000 0.908 283 L HN 0.271 nan 8.230 nan 0.000 0.437 284 T N 0.359 114.735 114.554 -0.297 0.000 2.737 284 T HA -0.133 4.215 4.350 -0.003 0.000 0.265 284 T C 1.988 176.544 174.700 -0.239 0.000 1.038 284 T CA 1.162 63.114 62.100 -0.247 0.000 1.144 284 T CB -0.211 68.572 68.868 -0.141 0.000 0.866 284 T HN 0.188 nan 8.240 nan 0.000 0.434 285 L N -0.333 120.671 121.223 -0.366 0.000 2.042 285 L HA -0.066 4.272 4.340 -0.003 0.000 0.210 285 L C 2.277 179.067 176.870 -0.133 0.000 1.076 285 L CA 1.499 56.144 54.840 -0.325 0.000 0.749 285 L CB -0.583 41.216 42.059 -0.435 0.000 0.893 285 L HN 0.208 nan 8.230 nan 0.000 0.432 286 F N 0.793 120.620 119.950 -0.204 0.000 2.186 286 F HA -0.259 4.266 4.527 -0.003 0.000 0.299 286 F C 2.904 178.656 175.800 -0.081 0.000 1.090 286 F CA 1.470 59.412 58.000 -0.097 0.000 1.307 286 F CB -0.025 38.930 39.000 -0.074 0.000 1.019 286 F HN 0.158 nan 8.300 nan 0.000 0.489 287 S N -0.666 115.035 115.700 0.000 0.000 2.383 287 S HA -0.180 4.289 4.470 -0.003 0.000 0.229 287 S C 1.959 176.495 174.600 -0.107 0.000 1.030 287 S CA 1.478 59.652 58.200 -0.043 0.000 1.002 287 S CB -1.203 61.974 63.200 -0.038 0.000 0.829 287 S HN 0.174 nan 8.310 nan 0.000 0.467 288 V N 2.665 122.483 119.914 -0.161 0.000 2.307 288 V HA -0.080 4.039 4.120 -0.003 0.000 0.245 288 V C 3.187 179.148 176.094 -0.221 0.000 1.045 288 V CA 1.625 63.794 62.300 -0.220 0.000 1.024 288 V CB -1.568 30.041 31.823 -0.357 0.000 0.651 288 V HN 0.675 nan 8.190 nan 0.000 0.449 289 A N 0.091 122.763 122.820 -0.248 0.000 1.902 289 A HA -0.134 4.184 4.320 -0.003 0.000 0.217 289 A C 2.437 179.986 177.584 -0.057 0.000 1.181 289 A CA 2.145 54.090 52.037 -0.153 0.000 0.623 289 A CB -0.815 18.039 19.000 -0.244 0.000 0.818 289 A HN 0.573 nan 8.150 nan 0.000 0.443 290 A N -0.138 122.542 122.820 -0.234 0.000 1.908 290 A HA -0.196 4.122 4.320 -0.003 0.000 0.218 290 A C 2.241 179.849 177.584 0.041 0.000 1.181 290 A CA 1.651 53.616 52.037 -0.120 0.000 0.627 290 A CB -0.492 18.430 19.000 -0.131 0.000 0.818 290 A HN 0.562 nan 8.150 nan 0.000 0.445 291 R N -0.712 119.801 120.500 0.022 0.000 2.096 291 R HA -0.036 4.302 4.340 -0.003 0.000 0.235 291 R C 2.040 178.422 176.300 0.136 0.000 1.127 291 R CA 1.405 57.544 56.100 0.064 0.000 0.968 291 R CB -0.486 29.832 30.300 0.030 0.000 0.861 291 R HN 0.511 nan 8.270 nan 0.000 0.440 292 L N -0.939 120.371 121.223 0.145 0.000 2.093 292 L HA -0.173 4.166 4.340 -0.003 0.000 0.208 292 L C 1.847 178.945 176.870 0.380 0.000 1.085 292 L CA 1.191 56.156 54.840 0.208 0.000 0.755 292 L CB -0.291 41.827 42.059 0.099 0.000 0.904 292 L HN 0.174 nan 8.230 nan 0.000 0.435 293 Y N 0.030 120.472 120.300 0.237 0.000 2.509 293 Y HA -0.112 4.436 4.550 -0.003 0.000 0.293 293 Y C 2.200 178.117 175.900 0.029 0.000 1.133 293 Y CA 0.943 59.105 58.100 0.103 0.000 1.283 293 Y CB -0.094 38.343 38.460 -0.038 0.000 1.001 293 Y HN 0.051 nan 8.280 nan 0.000 0.555 294 K N -0.763 119.751 120.400 0.189 0.000 2.444 294 K HA -0.056 4.262 4.320 -0.003 0.000 0.193 294 K C 0.287 176.955 176.600 0.113 0.000 1.024 294 K CA -0.004 56.347 56.287 0.107 0.000 1.077 294 K CB -0.045 32.505 32.500 0.083 0.000 0.833 294 K HN 0.211 nan 8.250 nan 0.000 0.517 295 H N 2.757 121.899 119.070 0.120 0.000 2.886 295 H HA 0.019 4.573 4.556 -0.003 0.000 0.329 295 H C -1.686 173.694 175.328 0.086 0.000 1.044 295 H CA -1.315 54.809 56.048 0.127 0.000 1.456 295 H CB 1.426 31.308 29.762 0.199 0.000 1.464 295 H HN -0.078 nan 8.280 nan 0.000 0.573 296 P HA -0.182 nan 4.420 nan 0.000 0.219 296 P C 1.362 178.728 177.300 0.109 0.000 1.146 296 P CA 1.469 64.549 63.100 -0.035 0.000 0.808 296 P CB 0.065 31.695 31.700 -0.117 0.000 0.779 297 S N -0.778 115.152 115.700 0.384 0.000 2.493 297 S HA -0.124 4.344 4.470 -0.003 0.000 0.243 297 S C 1.923 176.627 174.600 0.173 0.000 0.991 297 S CA 0.472 58.862 58.200 0.316 0.000 0.957 297 S CB -1.475 61.951 63.200 0.377 0.000 0.756 297 S HN 0.147 nan 8.310 nan 0.000 0.521 298 I N 0.647 121.244 120.570 0.046 0.000 3.059 298 I HA 0.042 4.210 4.170 -0.003 0.000 0.270 298 I C 0.517 176.495 176.117 -0.233 0.000 1.238 298 I CA 0.174 61.274 61.300 -0.333 0.000 1.478 298 I CB -0.072 37.464 38.000 -0.774 0.000 1.097 298 I HN 0.123 nan 8.210 nan 0.000 0.455 299 R N 1.209 121.639 120.500 -0.117 0.000 3.989 299 R HA -0.173 4.165 4.340 -0.003 0.000 0.377 299 R C -0.790 175.432 176.300 -0.131 0.000 1.158 299 R CA 0.542 56.585 56.100 -0.096 0.000 1.035 299 R CB -3.065 27.193 30.300 -0.070 0.000 1.557 299 R HN 0.483 nan 8.270 nan 0.000 0.551 300 N N -0.542 118.054 118.700 -0.174 0.000 2.357 300 N HA 0.180 4.918 4.740 -0.003 0.000 0.284 300 N C -1.088 174.311 175.510 -0.186 0.000 1.236 300 N CA -0.547 52.391 53.050 -0.188 0.000 0.774 300 N CB 2.225 40.575 38.487 -0.229 0.000 1.534 300 N HN -0.024 nan 8.380 nan 0.000 0.478 301 S N 1.112 116.688 115.700 -0.207 0.000 2.415 301 S HA 0.415 4.884 4.470 -0.003 0.000 0.313 301 S C -0.855 173.627 174.600 -0.196 0.000 1.067 301 S CA -0.497 57.576 58.200 -0.211 0.000 1.099 301 S CB -0.507 62.473 63.200 -0.366 0.000 0.991 301 S HN 0.272 nan 8.310 nan 0.000 0.491 302 V N 4.965 124.792 119.914 -0.145 0.000 2.409 302 V HA 0.443 4.562 4.120 -0.003 0.000 0.290 302 V C -0.238 175.815 176.094 -0.068 0.000 1.017 302 V CA -0.761 61.463 62.300 -0.128 0.000 0.841 302 V CB 1.728 33.463 31.823 -0.145 0.000 1.003 302 V HN 0.777 nan 8.190 nan 0.000 0.426 303 S N 6.079 121.720 115.700 -0.099 0.000 2.448 303 S HA 0.585 5.053 4.470 -0.003 0.000 0.320 303 S C -0.160 174.492 174.600 0.087 0.000 1.071 303 S CA -0.497 57.704 58.200 0.001 0.000 1.113 303 S CB 0.597 63.805 63.200 0.014 0.000 0.972 303 S HN 0.546 nan 8.310 nan 0.000 0.465 304 L N 4.368 125.624 121.223 0.055 0.000 2.360 304 L HA 0.499 4.837 4.340 -0.003 0.000 0.276 304 L C 0.060 177.126 176.870 0.326 0.000 1.121 304 L CA -0.507 54.401 54.840 0.113 0.000 0.845 304 L CB 0.215 42.134 42.059 -0.233 0.000 1.143 304 L HN 0.402 nan 8.230 nan 0.000 0.452 305 V N 1.474 121.632 119.914 0.407 0.000 2.841 305 V HA 0.581 4.700 4.120 -0.003 0.000 0.310 305 V C -0.371 175.827 176.094 0.174 0.000 1.090 305 V CA -0.813 61.680 62.300 0.322 0.000 0.930 305 V CB 1.999 33.958 31.823 0.227 0.000 1.014 305 V HN 0.339 nan 8.190 nan 0.000 0.425 306 V N 4.396 124.322 119.914 0.019 0.000 2.407 306 V HA 0.405 4.523 4.120 -0.003 0.000 0.278 306 V C 1.065 177.133 176.094 -0.043 0.000 1.037 306 V CA 0.408 62.617 62.300 -0.151 0.000 0.900 306 V CB 1.245 32.896 31.823 -0.287 0.000 0.983 306 V HN 1.172 nan 8.190 nan 0.000 0.459 307 V N 1.546 121.446 119.914 -0.024 0.000 3.605 307 V HA 0.505 4.623 4.120 -0.003 0.000 0.284 307 V C 0.327 176.427 176.094 0.010 0.000 1.386 307 V CA 0.348 62.660 62.300 0.020 0.000 1.053 307 V CB -0.134 31.735 31.823 0.076 0.000 0.857 307 V HN 0.769 nan 8.190 nan 0.000 0.436 308 K N 0.241 120.616 120.400 -0.042 0.000 2.569 308 K HA 0.667 4.985 4.320 -0.003 0.000 0.259 308 K C -2.074 174.465 176.600 -0.102 0.000 0.932 308 K CA -0.650 55.609 56.287 -0.046 0.000 0.833 308 K CB 2.659 35.154 32.500 -0.009 0.000 1.340 308 K HN 0.262 nan 8.250 nan 0.000 0.429 309 I N 4.896 125.426 120.570 -0.067 0.000 2.498 309 I HA 0.406 4.575 4.170 -0.003 0.000 0.290 309 I C -1.022 175.077 176.117 -0.030 0.000 1.032 309 I CA -0.861 60.398 61.300 -0.067 0.000 1.073 309 I CB 1.755 39.715 38.000 -0.067 0.000 1.251 309 I HN 0.395 nan 8.210 nan 0.000 0.426 310 L N 6.725 127.936 121.223 -0.019 0.000 2.381 310 L HA 0.614 4.953 4.340 -0.003 0.000 0.274 310 L C -0.969 175.900 176.870 -0.002 0.000 0.988 310 L CA -0.893 53.952 54.840 0.009 0.000 0.824 310 L CB 2.217 44.294 42.059 0.029 0.000 1.263 310 L HN 0.231 nan 8.230 nan 0.000 0.410 311 V N 4.490 124.396 119.914 -0.014 0.000 2.459 311 V HA 0.417 4.535 4.120 -0.003 0.000 0.295 311 V C 0.049 176.069 176.094 -0.123 0.000 1.029 311 V CA -0.402 61.834 62.300 -0.107 0.000 0.874 311 V CB 2.186 33.913 31.823 -0.160 0.000 0.985 311 V HN 0.502 nan 8.190 nan 0.000 0.438 312 I N 4.550 125.018 120.570 -0.171 0.000 2.287 312 I HA 0.294 4.462 4.170 -0.003 0.000 0.290 312 I C 0.842 176.858 176.117 -0.168 0.000 1.069 312 I CA -0.081 61.151 61.300 -0.114 0.000 1.237 312 I CB 0.507 38.425 38.000 -0.137 0.000 1.418 312 I HN 0.693 nan 8.210 nan 0.000 0.481 313 H N 1.806 120.883 119.070 0.013 0.000 2.482 313 H HA 0.032 4.586 4.556 -0.003 0.000 0.286 313 H C 0.241 175.576 175.328 0.012 0.000 1.017 313 H CA 0.690 56.746 56.048 0.014 0.000 1.322 313 H CB 0.191 29.966 29.762 0.021 0.000 1.426 313 H HN 0.460 nan 8.280 nan 0.000 0.546 314 D N 0.209 120.683 120.400 0.123 0.000 2.440 314 D HA -0.000 4.638 4.640 -0.003 0.000 0.239 314 D C 0.682 177.002 176.300 0.033 0.000 1.084 314 D CA -0.471 53.572 54.000 0.072 0.000 0.843 314 D CB 0.947 41.794 40.800 0.079 0.000 1.097 314 D HN 0.449 nan 8.370 nan 0.000 0.531 315 E N 2.571 122.774 120.200 0.005 0.000 2.409 315 E HA -0.239 4.110 4.350 -0.003 0.000 0.198 315 E C 1.253 177.844 176.600 -0.016 0.000 1.024 315 E CA 0.481 56.863 56.400 -0.029 0.000 0.861 315 E CB 0.050 29.726 29.700 -0.039 0.000 0.788 315 E HN 0.602 nan 8.360 nan 0.000 0.521 316 Q N 2.109 121.920 119.800 0.018 0.000 2.084 316 Q HA -0.161 4.177 4.340 -0.003 0.000 0.202 316 Q C 1.601 177.638 176.000 0.062 0.000 0.978 316 Q CA 1.769 57.593 55.803 0.035 0.000 0.844 316 Q CB 0.020 28.785 28.738 0.045 0.000 0.898 316 Q HN 0.347 nan 8.270 nan 0.000 0.426 317 K N -0.835 119.615 120.400 0.084 0.000 2.675 317 K HA 0.301 4.619 4.320 -0.003 0.000 0.213 317 K C 0.052 176.770 176.600 0.197 0.000 1.074 317 K CA 0.066 56.453 56.287 0.168 0.000 1.172 317 K CB 0.875 33.484 32.500 0.181 0.000 0.927 317 K HN 0.098 nan 8.250 nan 0.000 0.471 318 G N 1.733 110.522 108.800 -0.019 0.000 3.042 318 G HA2 0.480 4.439 3.960 -0.003 0.000 0.278 318 G HA3 0.480 4.439 3.960 -0.003 0.000 0.278 318 G C -2.978 171.564 174.900 -0.598 0.000 1.371 318 G CA -1.510 43.338 45.100 -0.420 0.000 1.009 318 G HN 0.004 nan 8.290 nan 0.000 0.523 319 P HA 0.183 nan 4.420 nan 0.000 0.274 319 P C -0.553 176.617 177.300 -0.217 0.000 1.231 319 P CA -0.249 62.570 63.100 -0.468 0.000 0.790 319 P CB 1.348 32.846 31.700 -0.337 0.000 0.951 320 E N 1.457 121.606 120.200 -0.086 0.000 2.220 320 E HA 0.219 4.567 4.350 -0.003 0.000 0.272 320 E C -0.936 175.632 176.600 -0.053 0.000 1.099 320 E CA -0.435 55.934 56.400 -0.053 0.000 0.907 320 E CB 0.224 29.918 29.700 -0.010 0.000 1.022 320 E HN 0.120 nan 8.360 nan 0.000 0.428 321 V N 5.375 125.246 119.914 -0.073 0.000 2.370 321 V HA 0.330 4.448 4.120 -0.003 0.000 0.283 321 V C 0.455 176.520 176.094 -0.049 0.000 1.023 321 V CA -0.373 61.883 62.300 -0.073 0.000 0.857 321 V CB 1.225 32.983 31.823 -0.108 0.000 0.985 321 V HN 0.878 nan 8.190 nan 0.000 0.443 322 T N 0.382 114.915 114.554 -0.036 0.000 2.773 322 T HA 0.347 4.695 4.350 -0.003 0.000 0.278 322 T C 1.097 175.781 174.700 -0.026 0.000 1.011 322 T CA 0.121 62.205 62.100 -0.026 0.000 1.014 322 T CB 1.679 70.538 68.868 -0.014 0.000 1.293 322 T HN 0.574 nan 8.240 nan 0.000 0.554 323 S N -0.395 115.293 115.700 -0.019 0.000 2.489 323 S HA -0.020 4.448 4.470 -0.003 0.000 0.228 323 S C 0.793 175.386 174.600 -0.010 0.000 0.995 323 S CA 0.089 58.279 58.200 -0.016 0.000 0.934 323 S CB -0.897 62.296 63.200 -0.012 0.000 0.771 323 S HN 0.827 nan 8.310 nan 0.000 0.522 324 N N 1.093 119.789 118.700 -0.007 0.000 2.399 324 N HA 0.285 5.024 4.740 -0.003 0.000 0.259 324 N C 1.067 176.576 175.510 -0.001 0.000 1.160 324 N CA 0.253 53.302 53.050 -0.001 0.000 0.946 324 N CB 0.735 39.223 38.487 0.002 0.000 1.156 324 N HN 0.332 nan 8.380 nan 0.000 0.489 325 A N 3.985 126.805 122.820 -0.000 0.000 1.969 325 A HA -0.073 4.245 4.320 -0.003 0.000 0.218 325 A C 2.129 179.719 177.584 0.009 0.000 1.169 325 A CA 1.506 53.542 52.037 -0.000 0.000 0.635 325 A CB -0.458 18.544 19.000 0.003 0.000 0.810 325 A HN 0.787 nan 8.150 nan 0.000 0.445 326 A N -0.659 122.168 122.820 0.012 0.000 1.929 326 A HA 0.054 4.372 4.320 -0.003 0.000 0.216 326 A C 2.082 179.680 177.584 0.024 0.000 1.176 326 A CA 1.581 53.628 52.037 0.016 0.000 0.628 326 A CB -0.475 18.531 19.000 0.011 0.000 0.816 326 A HN 0.581 nan 8.150 nan 0.000 0.444 327 L N -0.493 120.742 121.223 0.021 0.000 2.109 327 L HA -0.037 4.301 4.340 -0.003 0.000 0.207 327 L C 2.399 179.292 176.870 0.038 0.000 1.086 327 L CA 2.523 57.379 54.840 0.027 0.000 0.760 327 L CB -0.867 41.204 42.059 0.019 0.000 0.910 327 L HN 0.330 nan 8.230 nan 0.000 0.437 328 T N -0.113 114.458 114.554 0.028 0.000 2.788 328 T HA -0.184 4.164 4.350 -0.003 0.000 0.268 328 T C 1.767 176.518 174.700 0.085 0.000 1.044 328 T CA 1.677 63.795 62.100 0.030 0.000 1.139 328 T CB -0.342 68.519 68.868 -0.012 0.000 0.867 328 T HN 0.267 nan 8.240 nan 0.000 0.454 329 L N 1.286 122.558 121.223 0.082 0.000 2.005 329 L HA 0.060 4.398 4.340 -0.003 0.000 0.207 329 L C 2.502 179.457 176.870 0.143 0.000 1.072 329 L CA 1.772 56.692 54.840 0.133 0.000 0.744 329 L CB -0.594 41.514 42.059 0.082 0.000 0.895 329 L HN 0.042 nan 8.230 nan 0.000 0.433 330 R N -0.638 119.915 120.500 0.088 0.000 2.083 330 R HA -0.199 4.139 4.340 -0.003 0.000 0.237 330 R C 2.118 178.474 176.300 0.093 0.000 1.137 330 R CA 1.842 57.984 56.100 0.070 0.000 0.951 330 R CB -0.251 30.077 30.300 0.047 0.000 0.851 330 R HN 0.466 nan 8.270 nan 0.000 0.434 331 N N 0.198 118.963 118.700 0.109 0.000 2.069 331 N HA -0.214 4.524 4.740 -0.003 0.000 0.191 331 N C 1.495 177.136 175.510 0.219 0.000 1.031 331 N CA 1.566 54.695 53.050 0.133 0.000 0.852 331 N CB -0.565 37.980 38.487 0.097 0.000 1.018 331 N HN 0.254 nan 8.380 nan 0.000 0.423 332 F N 0.631 120.628 119.950 0.078 0.000 2.134 332 F HA -0.201 4.324 4.527 -0.002 0.000 0.299 332 F C 2.565 178.503 175.800 0.231 0.000 1.097 332 F CA 1.028 59.108 58.000 0.133 0.000 1.264 332 F CB -0.345 38.679 39.000 0.040 0.000 1.001 332 F HN 0.046 nan 8.300 nan 0.000 0.479 333 c N 1.192 119.743 118.600 -0.081 0.000 2.440 333 c HA -0.148 4.420 4.570 -0.003 0.000 0.278 333 c C 2.637 176.669 174.090 -0.097 0.000 1.295 333 c CA 1.465 57.672 56.329 -0.204 0.000 1.738 333 c CB -1.589 40.885 42.510 -0.060 0.000 1.987 333 c HN 0.555 nan 8.230 nan 0.000 0.492 334 N N -0.385 118.322 118.700 0.011 0.000 2.120 334 N HA -0.168 4.570 4.740 -0.003 0.000 0.188 334 N C 1.322 176.871 175.510 0.066 0.000 1.024 334 N CA 1.582 54.653 53.050 0.036 0.000 0.852 334 N CB -0.683 37.846 38.487 0.069 0.000 1.003 334 N HN 0.837 nan 8.380 nan 0.000 0.424 335 W N 2.403 123.675 121.300 -0.046 0.000 2.363 335 W HA -0.211 4.448 4.660 -0.002 0.000 0.296 335 W C 2.190 178.722 176.519 0.022 0.000 1.212 335 W CA 1.935 59.288 57.345 0.014 0.000 1.260 335 W CB -0.167 29.350 29.460 0.096 0.000 1.131 335 W HN 0.204 nan 8.180 nan 0.000 0.530 336 Q N 0.592 120.342 119.800 -0.083 0.000 2.224 336 Q HA -0.127 4.212 4.340 -0.003 0.000 0.203 336 Q C 1.741 177.632 176.000 -0.183 0.000 0.970 336 Q CA 1.883 57.549 55.803 -0.228 0.000 0.865 336 Q CB -0.918 27.661 28.738 -0.266 0.000 0.922 336 Q HN 0.240 nan 8.270 nan 0.000 0.445 337 K N 1.056 121.347 120.400 -0.181 0.000 2.107 337 K HA -0.293 4.025 4.320 -0.003 0.000 0.211 337 K C 2.216 178.682 176.600 -0.223 0.000 1.049 337 K CA 2.048 58.234 56.287 -0.169 0.000 0.927 337 K CB -0.348 32.067 32.500 -0.141 0.000 0.714 337 K HN 0.712 nan 8.250 nan 0.000 0.452 338 Q N 0.176 119.772 119.800 -0.340 0.000 2.291 338 Q HA -0.148 4.191 4.340 -0.003 0.000 0.205 338 Q C 0.890 176.581 176.000 -0.514 0.000 0.970 338 Q CA 1.281 56.822 55.803 -0.436 0.000 0.876 338 Q CB -0.077 28.327 28.738 -0.558 0.000 0.935 338 Q HN 0.512 nan 8.270 nan 0.000 0.455 339 H N 0.115 119.033 119.070 -0.253 0.000 2.517 339 H HA 0.248 4.803 4.556 -0.003 0.000 0.282 339 H C -0.363 174.983 175.328 0.030 0.000 1.023 339 H CA -0.117 55.853 56.048 -0.129 0.000 1.169 339 H CB 0.277 29.919 29.762 -0.201 0.000 1.454 339 H HN 0.187 nan 8.280 nan 0.000 0.556 340 N N 2.128 120.797 118.700 -0.052 0.000 2.479 340 N HA 0.167 4.905 4.740 -0.003 0.000 0.261 340 N C -2.790 172.620 175.510 -0.166 0.000 0.979 340 N CA -2.122 50.752 53.050 -0.292 0.000 0.930 340 N CB 1.547 39.590 38.487 -0.741 0.000 1.172 340 N HN -0.100 nan 8.380 nan 0.000 0.499 341 P HA 0.144 nan 4.420 nan 0.000 0.261 341 P C -1.866 175.476 177.300 0.070 0.000 1.203 341 P CA -0.844 62.261 63.100 0.009 0.000 0.767 341 P CB 0.388 32.113 31.700 0.042 0.000 0.785 342 P HA -0.219 nan 4.420 nan 0.000 0.222 342 P C 0.213 177.480 177.300 -0.055 0.000 1.154 342 P CA 1.794 64.886 63.100 -0.013 0.000 0.874 342 P CB -0.094 31.582 31.700 -0.041 0.000 0.787 343 S N -2.289 113.345 115.700 -0.110 0.000 2.503 343 S HA 0.317 4.785 4.470 -0.003 0.000 0.301 343 S C 0.417 174.757 174.600 -0.432 0.000 1.087 343 S CA -0.768 57.283 58.200 -0.248 0.000 1.042 343 S CB 1.796 64.910 63.200 -0.144 0.000 1.043 343 S HN -0.182 nan 8.310 nan 0.000 0.489 344 D N 1.175 121.190 120.400 -0.642 0.000 2.378 344 D HA 0.046 4.684 4.640 -0.003 0.000 0.227 344 D C 2.187 178.367 176.300 -0.201 0.000 1.012 344 D CA 0.547 54.193 54.000 -0.592 0.000 0.905 344 D CB -0.039 40.479 40.800 -0.470 0.000 0.895 344 D HN 0.712 nan 8.370 nan 0.000 0.532 345 R N 0.760 121.166 120.500 -0.156 0.000 2.081 345 R HA -0.094 4.244 4.340 -0.003 0.000 0.235 345 R C 1.224 177.497 176.300 -0.045 0.000 1.131 345 R CA 1.204 57.255 56.100 -0.082 0.000 0.960 345 R CB -1.258 28.999 30.300 -0.071 0.000 0.856 345 R HN 0.216 nan 8.270 nan 0.000 0.436 346 D N -0.038 120.342 120.400 -0.035 0.000 2.488 346 D HA 0.193 4.832 4.640 -0.003 0.000 0.238 346 D C 1.245 177.570 176.300 0.042 0.000 1.138 346 D CA 0.610 54.616 54.000 0.010 0.000 0.873 346 D CB 1.313 42.130 40.800 0.029 0.000 1.183 346 D HN 0.304 nan 8.370 nan 0.000 0.458 347 A N 4.354 127.195 122.820 0.035 0.000 2.067 347 A HA -0.136 4.183 4.320 -0.003 0.000 0.219 347 A C 1.602 179.228 177.584 0.070 0.000 1.158 347 A CA 1.050 53.111 52.037 0.040 0.000 0.661 347 A CB -0.075 18.939 19.000 0.024 0.000 0.801 347 A HN 0.724 nan 8.150 nan 0.000 0.452 348 E N -0.634 119.618 120.200 0.085 0.000 2.444 348 E HA 0.019 4.367 4.350 -0.003 0.000 0.191 348 E C -0.143 176.551 176.600 0.156 0.000 1.041 348 E CA -0.318 56.151 56.400 0.115 0.000 0.883 348 E CB 0.014 29.774 29.700 0.100 0.000 1.024 348 E HN 0.668 nan 8.360 nan 0.000 0.470 349 H N 0.868 119.954 119.070 0.026 0.000 2.646 349 H HA 0.051 4.605 4.556 -0.003 0.000 0.325 349 H C -0.940 174.396 175.328 0.013 0.000 1.075 349 H CA -0.067 55.944 56.048 -0.062 0.000 1.421 349 H CB 0.240 29.944 29.762 -0.097 0.000 1.461 349 H HN -0.014 nan 8.280 nan 0.000 0.525 350 Y N 2.364 122.405 120.300 -0.433 0.000 2.487 350 Y HA 0.308 4.857 4.550 -0.002 0.000 0.337 350 Y C 0.289 176.035 175.900 -0.257 0.000 1.076 350 Y CA -1.212 56.760 58.100 -0.214 0.000 1.115 350 Y CB 0.977 39.356 38.460 -0.135 0.000 1.235 350 Y HN 0.366 nan 8.280 nan 0.000 0.468 351 D N 0.093 120.564 120.400 0.117 0.000 2.355 351 D HA 0.077 4.715 4.640 -0.003 0.000 0.206 351 D C -0.041 176.316 176.300 0.095 0.000 1.010 351 D CA 0.910 54.962 54.000 0.086 0.000 0.875 351 D CB 0.813 41.683 40.800 0.117 0.000 0.966 351 D HN 0.593 nan 8.370 nan 0.000 0.512 352 T N -0.496 114.165 114.554 0.178 0.000 2.942 352 T HA 0.601 4.949 4.350 -0.003 0.000 0.327 352 T C -1.906 172.879 174.700 0.142 0.000 1.360 352 T CA -0.612 61.574 62.100 0.144 0.000 1.055 352 T CB 1.788 70.687 68.868 0.051 0.000 1.261 352 T HN -0.053 nan 8.240 nan 0.000 0.485 353 A N 3.556 126.442 122.820 0.110 0.000 2.350 353 A HA 0.898 5.216 4.320 -0.003 0.000 0.324 353 A C -0.946 176.772 177.584 0.224 0.000 1.118 353 A CA -0.660 51.410 52.037 0.055 0.000 0.783 353 A CB 0.664 19.666 19.000 0.003 0.000 1.236 353 A HN 0.786 nan 8.150 nan 0.000 0.457 354 I N 2.246 122.914 120.570 0.165 0.000 2.466 354 I HA 0.332 4.500 4.170 -0.003 0.000 0.289 354 I C -0.954 175.008 176.117 -0.258 0.000 1.026 354 I CA -0.696 60.592 61.300 -0.021 0.000 1.078 354 I CB 1.855 39.789 38.000 -0.110 0.000 1.249 354 I HN 0.565 nan 8.210 nan 0.000 0.429 355 L N 7.064 127.870 121.223 -0.695 0.000 2.295 355 L HA 0.585 4.923 4.340 -0.003 0.000 0.285 355 L C -1.362 175.076 176.870 -0.719 0.000 1.035 355 L CA 0.236 54.533 54.840 -0.904 0.000 0.806 355 L CB 0.690 41.802 42.059 -1.579 0.000 1.214 355 L HN 0.263 nan 8.230 nan 0.000 0.426 356 F N 3.206 122.987 119.950 -0.282 0.000 2.458 356 F HA 0.653 5.179 4.527 -0.003 0.000 0.336 356 F C 0.543 176.236 175.800 -0.178 0.000 1.114 356 F CA -0.402 57.490 58.000 -0.180 0.000 0.987 356 F CB 2.103 41.033 39.000 -0.117 0.000 1.130 356 F HN 0.472 nan 8.300 nan 0.000 0.458 357 T N 2.124 116.681 114.554 0.003 0.000 2.903 357 T HA 0.383 4.731 4.350 -0.003 0.000 0.299 357 T C 0.764 175.437 174.700 -0.045 0.000 1.093 357 T CA -0.693 61.380 62.100 -0.046 0.000 1.002 357 T CB 1.337 70.145 68.868 -0.099 0.000 1.127 357 T HN 0.574 nan 8.240 nan 0.000 0.488 358 R N 1.143 121.596 120.500 -0.078 0.000 2.246 358 R HA 0.088 4.426 4.340 -0.003 0.000 0.199 358 R C 0.783 177.023 176.300 -0.100 0.000 0.984 358 R CA 0.070 56.091 56.100 -0.132 0.000 1.015 358 R CB -0.483 29.700 30.300 -0.195 0.000 0.930 358 R HN 0.647 nan 8.270 nan 0.000 0.475 359 Q N 2.252 122.007 119.800 -0.074 0.000 2.333 359 Q HA -0.101 4.237 4.340 -0.003 0.000 0.299 359 Q C -0.703 175.265 176.000 -0.053 0.000 1.067 359 Q CA 0.322 56.090 55.803 -0.058 0.000 0.943 359 Q CB 0.508 29.213 28.738 -0.056 0.000 1.233 359 Q HN -0.134 nan 8.270 nan 0.000 0.401 360 D N 3.664 124.039 120.400 -0.041 0.000 2.338 360 D HA 0.167 4.805 4.640 -0.003 0.000 0.255 360 D C -0.943 175.341 176.300 -0.026 0.000 1.237 360 D CA -0.003 53.978 54.000 -0.031 0.000 0.883 360 D CB 0.179 40.966 40.800 -0.022 0.000 1.087 360 D HN 0.558 nan 8.370 nan 0.000 0.485 361 L N 3.622 124.830 121.223 -0.025 0.000 2.326 361 L HA 0.414 4.752 4.340 -0.003 0.000 0.278 361 L C -0.117 176.748 176.870 -0.008 0.000 1.092 361 L CA -0.817 54.011 54.840 -0.019 0.000 0.810 361 L CB 1.240 43.285 42.059 -0.023 0.000 1.153 361 L HN 0.423 nan 8.230 nan 0.000 0.439 362 c N 1.401 119.999 118.600 -0.004 0.000 2.667 362 c HA 0.780 5.348 4.570 -0.003 0.000 0.323 362 c C 1.022 175.116 174.090 0.007 0.000 1.214 362 c CA -0.751 55.579 56.329 0.002 0.000 1.721 362 c CB 1.162 43.673 42.510 0.002 0.000 2.275 362 c HN 0.963 nan 8.230 nan 0.000 0.491 363 G N 0.830 109.637 108.800 0.012 0.000 2.666 363 G HA2 0.386 4.344 3.960 -0.003 0.000 0.207 363 G HA3 0.386 4.344 3.960 -0.003 0.000 0.207 363 G C 1.112 176.019 174.900 0.011 0.000 1.481 363 G CA 0.622 45.731 45.100 0.015 0.000 1.071 363 G HN 0.937 nan 8.290 nan 0.000 0.572 364 S N -2.074 113.634 115.700 0.012 0.000 2.439 364 S HA 0.072 4.540 4.470 -0.003 0.000 0.224 364 S C 1.151 175.757 174.600 0.009 0.000 1.029 364 S CA 1.223 59.429 58.200 0.010 0.000 0.946 364 S CB 0.180 63.386 63.200 0.010 0.000 0.797 364 S HN 0.433 nan 8.310 nan 0.000 0.504 365 Q N 0.791 120.597 119.800 0.010 0.000 3.557 365 Q HA 0.479 4.817 4.340 -0.003 0.000 0.264 365 Q C -0.878 175.127 176.000 0.009 0.000 0.850 365 Q CA 0.124 55.933 55.803 0.009 0.000 0.833 365 Q CB 0.571 29.314 28.738 0.009 0.000 1.505 365 Q HN 0.389 nan 8.270 nan 0.000 0.402 366 T N -1.101 113.459 114.554 0.009 0.000 3.233 366 T HA 0.034 4.382 4.350 -0.003 0.000 0.400 366 T C -1.289 173.416 174.700 0.008 0.000 1.740 366 T CA -0.181 61.924 62.100 0.008 0.000 1.060 366 T CB -0.004 68.869 68.868 0.009 0.000 1.720 366 T HN 0.278 nan 8.240 nan 0.000 0.485 367 c N 3.583 122.187 118.600 0.007 0.000 2.647 367 c HA 0.409 4.978 4.570 -0.003 0.000 0.296 367 c C 1.300 175.394 174.090 0.006 0.000 1.403 367 c CA -0.280 56.052 56.329 0.005 0.000 1.781 367 c CB -1.535 40.977 42.510 0.003 0.000 2.464 367 c HN 0.806 nan 8.230 nan 0.000 0.559 368 D N 0.636 121.040 120.400 0.008 0.000 2.317 368 D HA -0.000 4.638 4.640 -0.003 0.000 0.211 368 D C 1.076 177.382 176.300 0.011 0.000 0.966 368 D CA 0.725 54.730 54.000 0.009 0.000 0.876 368 D CB -0.094 40.710 40.800 0.007 0.000 0.927 368 D HN 0.422 nan 8.370 nan 0.000 0.519 369 T N 0.882 115.443 114.554 0.012 0.000 2.923 369 T HA 0.038 4.386 4.350 -0.003 0.000 0.304 369 T C 1.434 176.140 174.700 0.010 0.000 1.044 369 T CA 0.403 62.513 62.100 0.016 0.000 1.141 369 T CB 0.907 69.787 68.868 0.021 0.000 1.023 369 T HN 0.046 nan 8.240 nan 0.000 0.533 370 L N 1.574 122.804 121.223 0.012 0.000 2.966 370 L HA 0.430 4.768 4.340 -0.003 0.000 0.262 370 L C 1.091 177.965 176.870 0.007 0.000 1.165 370 L CA -0.266 54.577 54.840 0.005 0.000 0.978 370 L CB 0.503 42.564 42.059 0.004 0.000 1.337 370 L HN 0.834 nan 8.230 nan 0.000 0.563 371 G N 0.213 109.030 108.800 0.028 0.000 2.576 371 G HA2 0.605 4.563 3.960 -0.003 0.000 0.290 371 G HA3 0.605 4.563 3.960 -0.003 0.000 0.290 371 G C -1.931 173.011 174.900 0.069 0.000 1.442 371 G CA -0.407 44.716 45.100 0.037 0.000 0.792 371 G HN -0.158 nan 8.290 nan 0.000 0.491 372 M N 0.119 119.754 119.600 0.057 0.000 2.465 372 M HA 0.770 5.248 4.480 -0.003 0.000 0.284 372 M C -1.022 175.316 176.300 0.063 0.000 1.212 372 M CA -0.145 55.192 55.300 0.063 0.000 0.910 372 M CB 2.158 34.777 32.600 0.031 0.000 1.725 372 M HN 1.779 nan 8.290 nan 0.000 0.477 373 A N 1.785 124.635 122.820 0.051 0.000 2.557 373 A HA 0.780 5.098 4.320 -0.003 0.000 0.292 373 A C -1.946 175.624 177.584 -0.024 0.000 1.139 373 A CA -0.813 51.249 52.037 0.040 0.000 0.665 373 A CB 1.280 20.332 19.000 0.086 0.000 1.285 373 A HN 0.719 nan 8.150 nan 0.000 0.433 374 D N -0.329 120.057 120.400 -0.023 0.000 2.385 374 D HA 0.529 5.167 4.640 -0.003 0.000 0.254 374 D C -0.598 175.656 176.300 -0.077 0.000 1.053 374 D CA -0.057 53.907 54.000 -0.062 0.000 0.992 374 D CB 1.849 42.625 40.800 -0.039 0.000 1.145 374 D HN 0.245 nan 8.370 nan 0.000 0.523 375 V N 0.076 119.926 119.914 -0.107 0.000 2.407 375 V HA 0.487 4.605 4.120 -0.003 0.000 0.278 375 V C 0.912 176.909 176.094 -0.161 0.000 1.037 375 V CA -0.432 61.792 62.300 -0.126 0.000 0.900 375 V CB 0.768 32.507 31.823 -0.141 0.000 0.983 375 V HN 0.863 nan 8.190 nan 0.000 0.459 376 G N 3.924 112.564 108.800 -0.266 0.000 2.353 376 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.294 376 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.294 376 G C 0.389 175.250 174.900 -0.065 0.000 1.077 376 G CA 0.455 45.286 45.100 -0.449 0.000 1.098 376 G HN 1.301 nan 8.290 nan 0.000 0.511 377 T N -3.789 110.743 114.554 -0.038 0.000 3.091 377 T HA 0.361 4.710 4.350 -0.003 0.000 0.277 377 T C 1.930 176.640 174.700 0.017 0.000 0.996 377 T CA 0.957 63.066 62.100 0.014 0.000 0.897 377 T CB 1.005 69.859 68.868 -0.022 0.000 1.109 377 T HN 0.803 nan 8.240 nan 0.000 0.534 378 V N 1.020 120.940 119.914 0.009 0.000 2.392 378 V HA -0.068 4.050 4.120 -0.003 0.000 0.249 378 V C 1.589 177.665 176.094 -0.030 0.000 1.059 378 V CA 1.435 63.668 62.300 -0.110 0.000 1.051 378 V CB -0.473 31.122 31.823 -0.380 0.000 0.658 378 V HN 0.781 nan 8.190 nan 0.000 0.455 379 c N 0.983 119.599 118.600 0.026 0.000 2.395 379 c HA 0.372 4.941 4.570 -0.003 0.000 0.315 379 c C 0.187 174.294 174.090 0.028 0.000 1.399 379 c CA -0.746 55.599 56.329 0.027 0.000 1.788 379 c CB -1.414 41.109 42.510 0.021 0.000 2.564 379 c HN 0.600 nan 8.230 nan 0.000 0.552 380 D N 0.794 121.206 120.400 0.020 0.000 2.420 380 D HA 0.278 4.916 4.640 -0.003 0.000 0.255 380 D C -1.804 174.492 176.300 -0.008 0.000 1.185 380 D CA -1.771 52.235 54.000 0.010 0.000 0.904 380 D CB 1.599 42.408 40.800 0.015 0.000 1.102 380 D HN 0.001 nan 8.370 nan 0.000 0.534 381 P HA -0.107 nan 4.420 nan 0.000 0.221 381 P C 1.097 178.364 177.300 -0.056 0.000 1.145 381 P CA 0.856 63.923 63.100 -0.055 0.000 0.795 381 P CB 0.204 31.860 31.700 -0.073 0.000 0.775 382 S N -1.486 114.189 115.700 -0.041 0.000 2.522 382 S HA 0.071 4.540 4.470 -0.003 0.000 0.227 382 S C 1.617 176.197 174.600 -0.033 0.000 0.986 382 S CA 0.357 58.533 58.200 -0.041 0.000 0.929 382 S CB -0.395 62.786 63.200 -0.032 0.000 0.769 382 S HN 0.161 nan 8.310 nan 0.000 0.529 383 R N 0.188 120.674 120.500 -0.023 0.000 2.541 383 R HA 0.292 4.631 4.340 -0.003 0.000 0.332 383 R C 0.103 176.398 176.300 -0.010 0.000 0.951 383 R CA 0.071 56.162 56.100 -0.015 0.000 1.136 383 R CB 0.503 30.797 30.300 -0.010 0.000 1.449 383 R HN 0.263 nan 8.270 nan 0.000 0.531 384 S N 1.290 116.985 115.700 -0.008 0.000 3.919 384 S HA 0.238 4.707 4.470 -0.003 0.000 0.245 384 S C -0.506 174.111 174.600 0.027 0.000 1.344 384 S CA -0.264 57.936 58.200 -0.001 0.000 0.896 384 S CB -0.525 62.675 63.200 -0.001 0.000 1.557 384 S HN 0.248 nan 8.310 nan 0.000 0.468 385 c N 2.236 120.861 118.600 0.042 0.000 2.994 385 c HA 0.902 5.470 4.570 -0.003 0.000 0.305 385 c C -0.310 173.861 174.090 0.135 0.000 1.251 385 c CA -0.944 55.453 56.329 0.114 0.000 1.478 385 c CB 1.528 44.089 42.510 0.085 0.000 1.922 385 c HN 0.767 nan 8.230 nan 0.000 0.472 386 S N 0.120 115.931 115.700 0.186 0.000 2.550 386 S HA 0.839 5.308 4.470 -0.003 0.000 0.270 386 S C -1.124 173.469 174.600 -0.011 0.000 1.145 386 S CA -0.646 57.606 58.200 0.087 0.000 0.852 386 S CB 1.205 64.433 63.200 0.048 0.000 1.119 386 S HN 1.783 nan 8.310 nan 0.000 0.465 387 V N 0.212 120.081 119.914 -0.074 0.000 2.495 387 V HA 0.786 4.905 4.120 -0.003 0.000 0.298 387 V C -1.049 174.919 176.094 -0.211 0.000 1.031 387 V CA -0.782 61.388 62.300 -0.217 0.000 0.871 387 V CB 1.095 32.826 31.823 -0.152 0.000 0.988 387 V HN 0.870 nan 8.190 nan 0.000 0.432 388 I N 3.462 123.828 120.570 -0.341 0.000 2.436 388 I HA 0.514 4.683 4.170 -0.003 0.000 0.289 388 I C 0.078 176.124 176.117 -0.120 0.000 1.010 388 I CA -0.406 60.749 61.300 -0.242 0.000 1.098 388 I CB 1.787 39.540 38.000 -0.411 0.000 1.266 388 I HN 0.969 nan 8.210 nan 0.000 0.434 389 E N 4.455 124.627 120.200 -0.047 0.000 2.194 389 E HA 0.089 4.438 4.350 -0.003 0.000 0.284 389 E C -0.793 175.818 176.600 0.018 0.000 1.035 389 E CA -0.466 55.920 56.400 -0.023 0.000 0.836 389 E CB 0.983 30.664 29.700 -0.032 0.000 1.070 389 E HN 0.479 nan 8.360 nan 0.000 0.401 390 D N 4.211 124.628 120.400 0.028 0.000 2.374 390 D HA -0.001 4.638 4.640 -0.003 0.000 0.240 390 D C -0.428 175.836 176.300 -0.059 0.000 1.229 390 D CA -0.368 53.657 54.000 0.042 0.000 0.895 390 D CB 0.642 41.486 40.800 0.073 0.000 1.046 390 D HN 0.450 nan 8.370 nan 0.000 0.498 391 D N 2.941 123.317 120.400 -0.040 0.000 2.559 391 D HA 0.344 4.983 4.640 -0.003 0.000 0.234 391 D C 0.770 177.039 176.300 -0.051 0.000 1.226 391 D CA -0.397 53.553 54.000 -0.083 0.000 0.830 391 D CB -0.038 40.723 40.800 -0.065 0.000 1.028 391 D HN 0.514 nan 8.370 nan 0.000 0.492 392 G N 0.009 108.827 108.800 0.029 0.000 2.422 392 G HA2 -0.179 3.780 3.960 -0.003 0.000 0.607 392 G HA3 -0.179 3.780 3.960 -0.003 0.000 0.607 392 G C 0.319 175.251 174.900 0.052 0.000 1.270 392 G CA -0.368 44.811 45.100 0.131 0.000 0.992 392 G HN 0.147 nan 8.290 nan 0.000 0.499 393 L N 1.251 122.513 121.223 0.065 0.000 2.265 393 L HA -0.115 4.223 4.340 -0.003 0.000 0.215 393 L C 3.188 180.043 176.870 -0.025 0.000 1.117 393 L CA 1.980 56.789 54.840 -0.051 0.000 0.782 393 L CB -0.410 41.687 42.059 0.063 0.000 0.914 393 L HN 0.797 nan 8.230 nan 0.000 0.441 394 Q N 0.451 120.230 119.800 -0.034 0.000 2.364 394 Q HA -0.159 4.179 4.340 -0.003 0.000 0.209 394 Q C 1.997 177.984 176.000 -0.022 0.000 0.977 394 Q CA 1.455 57.203 55.803 -0.091 0.000 0.885 394 Q CB -0.405 27.879 28.738 -0.757 0.000 0.941 394 Q HN 0.442 nan 8.270 nan 0.000 0.464 395 A N 1.378 124.170 122.820 -0.046 0.000 2.125 395 A HA 0.095 4.413 4.320 -0.003 0.000 0.219 395 A C 2.370 179.952 177.584 -0.004 0.000 1.156 395 A CA 1.349 53.386 52.037 -0.000 0.000 0.671 395 A CB -0.563 18.463 19.000 0.044 0.000 0.794 395 A HN 0.541 nan 8.150 nan 0.000 0.459 396 A N -0.632 122.106 122.820 -0.137 0.000 1.902 396 A HA 0.007 4.326 4.320 -0.003 0.000 0.217 396 A C 1.860 179.257 177.584 -0.311 0.000 1.181 396 A CA 1.452 53.322 52.037 -0.278 0.000 0.623 396 A CB -0.709 17.980 19.000 -0.519 0.000 0.818 396 A HN 0.505 nan 8.150 nan 0.000 0.443 397 F N 0.499 120.404 119.950 -0.076 0.000 2.206 397 F HA -0.090 4.435 4.527 -0.003 0.000 0.298 397 F C 2.689 178.481 175.800 -0.014 0.000 1.090 397 F CA 1.584 59.540 58.000 -0.072 0.000 1.323 397 F CB -0.992 37.918 39.000 -0.150 0.000 1.028 397 F HN 0.101 nan 8.300 nan 0.000 0.492 398 T N -0.968 113.660 114.554 0.123 0.000 2.746 398 T HA -0.165 4.183 4.350 -0.003 0.000 0.267 398 T C 2.006 176.795 174.700 0.148 0.000 1.039 398 T CA 1.932 64.092 62.100 0.101 0.000 1.142 398 T CB -0.636 68.260 68.868 0.047 0.000 0.866 398 T HN 0.250 nan 8.240 nan 0.000 0.444 399 T N 2.209 116.832 114.554 0.116 0.000 2.652 399 T HA -0.087 4.261 4.350 -0.003 0.000 0.267 399 T C 2.436 177.246 174.700 0.183 0.000 1.039 399 T CA 1.320 63.496 62.100 0.127 0.000 1.153 399 T CB -0.649 68.319 68.868 0.166 0.000 0.863 399 T HN 0.451 nan 8.240 nan 0.000 0.428 400 A N 0.885 123.827 122.820 0.204 0.000 1.933 400 A HA -0.173 4.145 4.320 -0.003 0.000 0.218 400 A C 2.000 179.848 177.584 0.440 0.000 1.175 400 A CA 2.317 54.596 52.037 0.403 0.000 0.628 400 A CB -0.987 18.200 19.000 0.310 0.000 0.814 400 A HN 0.739 nan 8.150 nan 0.000 0.444 401 H N -0.302 118.882 119.070 0.189 0.000 2.293 401 H HA -0.118 4.437 4.556 -0.003 0.000 0.300 401 H C 1.991 177.376 175.328 0.096 0.000 1.082 401 H CA 1.968 58.088 56.048 0.120 0.000 1.308 401 H CB 0.060 29.868 29.762 0.077 0.000 1.375 401 H HN 0.369 nan 8.280 nan 0.000 0.495 402 E N 0.599 120.960 120.200 0.269 0.000 2.110 402 E HA -0.142 4.206 4.350 -0.003 0.000 0.193 402 E C 2.555 179.258 176.600 0.172 0.000 0.988 402 E CA 0.835 57.374 56.400 0.232 0.000 0.804 402 E CB -0.318 29.509 29.700 0.212 0.000 0.745 402 E HN 0.560 nan 8.360 nan 0.000 0.458 403 L N 0.307 121.653 121.223 0.205 0.000 2.191 403 L HA -0.096 4.242 4.340 -0.003 0.000 0.212 403 L C 2.373 179.457 176.870 0.356 0.000 1.103 403 L CA 0.990 55.964 54.840 0.224 0.000 0.769 403 L CB -0.617 41.553 42.059 0.186 0.000 0.908 403 L HN 0.187 nan 8.230 nan 0.000 0.438 404 G N -1.088 107.909 108.800 0.328 0.000 2.421 404 G HA2 -0.266 3.693 3.960 -0.003 0.000 0.216 404 G HA3 -0.266 3.693 3.960 -0.003 0.000 0.216 404 G C 1.337 176.247 174.900 0.018 0.000 1.171 404 G CA 0.472 45.688 45.100 0.193 0.000 0.775 404 G HN 0.342 nan 8.290 nan 0.000 0.543 405 H N 0.295 119.352 119.070 -0.022 0.000 2.319 405 H HA -0.064 4.490 4.556 -0.003 0.000 0.299 405 H C 2.917 178.178 175.328 -0.112 0.000 1.092 405 H CA 1.313 57.301 56.048 -0.099 0.000 1.302 405 H CB -0.806 28.892 29.762 -0.107 0.000 1.373 405 H HN 0.163 nan 8.280 nan 0.000 0.497 406 V N 0.743 120.691 119.914 0.055 0.000 2.317 406 V HA -0.263 3.855 4.120 -0.003 0.000 0.251 406 V C 1.859 177.808 176.094 -0.241 0.000 1.065 406 V CA 1.627 63.871 62.300 -0.093 0.000 1.049 406 V CB -0.786 30.968 31.823 -0.115 0.000 0.651 406 V HN 0.223 nan 8.190 nan 0.000 0.450 407 F N 0.095 119.978 119.950 -0.111 0.000 2.695 407 F HA 0.217 4.743 4.527 -0.003 0.000 0.301 407 F C 1.457 176.907 175.800 -0.584 0.000 1.182 407 F CA 0.513 58.384 58.000 -0.215 0.000 1.412 407 F CB -0.610 38.371 39.000 -0.030 0.000 1.056 407 F HN 0.280 nan 8.300 nan 0.000 0.522 408 N N 0.414 118.822 118.700 -0.487 0.000 2.850 408 N HA -0.212 4.526 4.740 -0.003 0.000 0.249 408 N C -0.237 175.146 175.510 -0.212 0.000 1.060 408 N CA 0.027 52.763 53.050 -0.523 0.000 0.825 408 N CB -0.876 36.977 38.487 -1.056 0.000 1.132 408 N HN 0.244 nan 8.380 nan 0.000 0.564 409 M N 1.561 121.099 119.600 -0.103 0.000 2.162 409 M HA 0.319 4.797 4.480 -0.003 0.000 0.356 409 M C -1.981 174.306 176.300 -0.021 0.000 1.303 409 M CA -1.169 54.097 55.300 -0.056 0.000 1.116 409 M CB 0.943 33.511 32.600 -0.053 0.000 1.632 409 M HN -0.004 nan 8.290 nan 0.000 0.469 410 P HA 0.222 nan 4.420 nan 0.000 0.284 410 P C -1.064 176.257 177.300 0.035 0.000 1.292 410 P CA -0.430 62.679 63.100 0.015 0.000 0.800 410 P CB 0.412 32.132 31.700 0.032 0.000 1.188 411 H N -0.517 118.636 119.070 0.139 0.000 2.732 411 H HA 0.040 4.594 4.556 -0.003 0.000 0.351 411 H C 1.090 176.469 175.328 0.086 0.000 1.090 411 H CA -0.126 55.996 56.048 0.123 0.000 1.431 411 H CB 0.303 30.157 29.762 0.154 0.000 1.447 411 H HN 0.371 nan 8.280 nan 0.000 0.582 412 D N 1.704 122.235 120.400 0.218 0.000 2.311 412 D HA -0.143 4.496 4.640 -0.003 0.000 0.212 412 D C 1.078 177.445 176.300 0.111 0.000 0.972 412 D CA 1.170 55.251 54.000 0.136 0.000 0.887 412 D CB -0.032 40.846 40.800 0.129 0.000 0.915 412 D HN 0.692 nan 8.370 nan 0.000 0.497 413 D N -0.411 120.063 120.400 0.123 0.000 2.363 413 D HA 0.156 4.794 4.640 -0.003 0.000 0.214 413 D C 0.469 176.827 176.300 0.096 0.000 1.093 413 D CA -0.324 53.727 54.000 0.085 0.000 0.837 413 D CB -0.221 40.611 40.800 0.052 0.000 0.948 413 D HN -0.039 nan 8.370 nan 0.000 0.507 414 A N 0.859 123.755 122.820 0.127 0.000 2.366 414 A HA 0.200 4.518 4.320 -0.003 0.000 0.249 414 A C 1.448 179.071 177.584 0.065 0.000 1.084 414 A CA -0.449 51.649 52.037 0.101 0.000 0.794 414 A CB 0.687 19.751 19.000 0.108 0.000 1.034 414 A HN -0.018 nan 8.150 nan 0.000 0.491 415 K N 0.379 120.809 120.400 0.050 0.000 2.032 415 K HA -0.219 4.099 4.320 -0.003 0.000 0.209 415 K C 2.060 178.677 176.600 0.028 0.000 1.048 415 K CA 2.147 58.454 56.287 0.034 0.000 0.927 415 K CB -0.396 32.120 32.500 0.027 0.000 0.712 415 K HN 0.867 nan 8.250 nan 0.000 0.441 416 Q N 0.140 119.960 119.800 0.032 0.000 2.165 416 Q HA -0.257 4.082 4.340 -0.003 0.000 0.215 416 Q C 2.306 178.320 176.000 0.024 0.000 1.010 416 Q CA 2.087 57.909 55.803 0.031 0.000 0.896 416 Q CB -0.780 27.985 28.738 0.045 0.000 0.956 416 Q HN 0.345 nan 8.270 nan 0.000 0.413 417 c N 0.056 118.678 118.600 0.037 0.000 2.539 417 c HA 0.228 4.797 4.570 -0.003 0.000 0.268 417 c C 2.783 176.884 174.090 0.019 0.000 1.395 417 c CA -0.062 56.287 56.329 0.033 0.000 1.757 417 c CB -1.277 41.267 42.510 0.057 0.000 1.851 417 c HN 0.609 nan 8.230 nan 0.000 0.545 418 A N 0.712 123.542 122.820 0.018 0.000 1.892 418 A HA -0.198 4.120 4.320 -0.003 0.000 0.218 418 A C 2.314 179.897 177.584 -0.000 0.000 1.188 418 A CA 2.492 54.537 52.037 0.013 0.000 0.631 418 A CB -0.790 18.217 19.000 0.012 0.000 0.822 418 A HN 0.513 nan 8.150 nan 0.000 0.447 419 S N -0.711 114.981 115.700 -0.013 0.000 2.406 419 S HA 0.022 4.491 4.470 -0.003 0.000 0.228 419 S C 1.757 176.336 174.600 -0.035 0.000 1.020 419 S CA 1.162 59.346 58.200 -0.026 0.000 0.965 419 S CB -0.323 62.854 63.200 -0.038 0.000 0.798 419 S HN 0.480 nan 8.310 nan 0.000 0.488 420 L N 0.852 122.050 121.223 -0.042 0.000 2.179 420 L HA 0.038 4.376 4.340 -0.003 0.000 0.208 420 L C 0.817 177.672 176.870 -0.025 0.000 1.096 420 L CA 0.459 55.269 54.840 -0.050 0.000 0.779 420 L CB -0.240 41.782 42.059 -0.063 0.000 0.922 420 L HN 0.196 nan 8.230 nan 0.000 0.443 428 H N 0.460 119.439 119.070 -0.151 0.000 2.812 428 H HA 0.504 5.058 4.556 -0.003 0.000 0.355 428 H C 1.021 176.226 175.328 -0.205 0.000 1.207 428 H CA -0.824 55.103 56.048 -0.201 0.000 1.217 428 H CB 0.808 30.492 29.762 -0.131 0.000 1.874 428 H HN 0.013 nan 8.280 nan 0.000 0.581 429 M N 0.465 119.940 119.600 -0.209 0.000 2.149 429 M HA -0.080 4.399 4.480 -0.003 0.000 0.261 429 M C 1.178 177.505 176.300 0.045 0.000 1.064 429 M CA 1.578 56.708 55.300 -0.282 0.000 1.102 429 M CB -0.310 31.722 32.600 -0.948 0.000 1.369 429 M HN 0.438 nan 8.290 nan 0.000 0.408 430 M N -0.322 119.332 119.600 0.089 0.000 2.571 430 M HA 0.232 4.710 4.480 -0.003 0.000 0.235 430 M C 0.354 176.820 176.300 0.277 0.000 1.216 430 M CA -0.482 54.925 55.300 0.179 0.000 0.979 430 M CB -1.697 30.954 32.600 0.086 0.000 1.616 430 M HN -0.011 nan 8.290 nan 0.000 0.469 431 A N 0.994 123.920 122.820 0.177 0.000 2.540 431 A HA 0.221 4.539 4.320 -0.003 0.000 0.239 431 A C 1.462 179.057 177.584 0.019 0.000 1.061 431 A CA 0.533 52.618 52.037 0.080 0.000 0.758 431 A CB 0.182 19.183 19.000 0.001 0.000 0.991 431 A HN 0.640 nan 8.150 nan 0.000 0.502 432 S N 2.201 117.796 115.700 -0.174 0.000 2.442 432 S HA 0.000 4.469 4.470 -0.003 0.000 0.236 432 S C 0.626 175.087 174.600 -0.231 0.000 1.007 432 S CA 0.988 58.908 58.200 -0.467 0.000 0.965 432 S CB -0.187 62.727 63.200 -0.476 0.000 0.773 432 S HN 0.596 nan 8.310 nan 0.000 0.504 433 M N 1.656 121.175 119.600 -0.135 0.000 2.183 433 M HA 0.465 4.944 4.480 -0.003 0.000 0.277 433 M C -0.952 175.303 176.300 -0.074 0.000 0.995 433 M CA -1.123 54.120 55.300 -0.096 0.000 0.969 433 M CB 1.643 34.198 32.600 -0.075 0.000 1.659 433 M HN 0.078 nan 8.290 nan 0.000 0.462 437 L N 1.077 122.117 121.223 -0.305 0.000 2.513 437 L HA 0.100 4.438 4.340 -0.003 0.000 0.272 437 L C 0.148 176.589 176.870 -0.714 0.000 1.187 437 L CA 0.467 55.051 54.840 -0.428 0.000 0.895 437 L CB 0.492 42.326 42.059 -0.375 0.000 1.147 437 L HN 0.141 nan 8.230 nan 0.000 0.483 438 D N 3.168 123.204 120.400 -0.607 0.000 2.343 438 D HA 0.055 4.694 4.640 -0.003 0.000 0.255 438 D C 0.746 176.721 176.300 -0.542 0.000 1.187 438 D CA 0.100 53.748 54.000 -0.587 0.000 0.875 438 D CB 0.745 41.304 40.800 -0.401 0.000 1.136 438 D HN 0.479 nan 8.370 nan 0.000 0.469 439 H N 1.089 120.088 119.070 -0.119 0.000 2.547 439 H HA 0.059 4.614 4.556 -0.003 0.000 0.272 439 H C 2.007 177.314 175.328 -0.035 0.000 0.971 439 H CA 0.547 56.540 56.048 -0.092 0.000 1.245 439 H CB 0.286 30.023 29.762 -0.042 0.000 1.440 439 H HN 0.326 nan 8.280 nan 0.000 0.540 440 S N 0.706 116.445 115.700 0.066 0.000 2.387 440 S HA -0.184 4.285 4.470 -0.003 0.000 0.230 440 S C 0.754 175.414 174.600 0.100 0.000 1.035 440 S CA 1.529 59.792 58.200 0.105 0.000 1.014 440 S CB -0.075 63.160 63.200 0.058 0.000 0.836 440 S HN 0.712 nan 8.310 nan 0.000 0.466 441 Q N -1.033 118.717 119.800 -0.082 0.000 2.795 441 Q HA 0.362 4.701 4.340 -0.003 0.000 0.220 441 Q C -2.662 173.216 176.000 -0.203 0.000 0.795 441 Q CA -1.506 54.190 55.803 -0.179 0.000 0.875 441 Q CB 1.411 30.194 28.738 0.076 0.000 1.467 441 Q HN 0.079 nan 8.270 nan 0.000 0.449 442 P HA -0.128 nan 4.420 nan 0.000 0.218 442 P C -0.622 176.386 177.300 -0.488 0.000 1.149 442 P CA 1.059 63.846 63.100 -0.522 0.000 0.817 442 P CB 0.150 31.381 31.700 -0.782 0.000 0.785 443 W N 1.765 122.987 121.300 -0.130 0.000 2.335 443 W HA 0.324 4.983 4.660 -0.003 0.000 0.307 443 W C 1.019 177.337 176.519 -0.334 0.000 1.117 443 W CA -0.589 56.649 57.345 -0.178 0.000 1.228 443 W CB 0.517 29.866 29.460 -0.185 0.000 1.240 443 W HN -0.129 nan 8.180 nan 0.000 0.468 444 S N 3.060 118.571 115.700 -0.315 0.000 2.600 444 S HA 0.229 4.697 4.470 -0.003 0.000 0.265 444 S C -1.621 172.863 174.600 -0.193 0.000 1.325 444 S CA -0.894 56.927 58.200 -0.631 0.000 1.002 444 S CB 1.226 64.141 63.200 -0.476 0.000 0.921 444 S HN 0.285 nan 8.310 nan 0.000 0.554 445 P HA -0.104 nan 4.420 nan 0.000 0.216 445 P C 1.736 179.045 177.300 0.016 0.000 1.154 445 P CA 1.004 64.080 63.100 -0.040 0.000 0.865 445 P CB -0.306 31.372 31.700 -0.037 0.000 0.789 446 c N -0.950 117.655 118.600 0.008 0.000 2.413 446 c HA -0.147 4.422 4.570 -0.003 0.000 0.277 446 c C 2.901 177.048 174.090 0.094 0.000 1.228 446 c CA 1.928 58.295 56.329 0.063 0.000 1.731 446 c CB -1.657 40.883 42.510 0.050 0.000 2.042 446 c HN 0.206 nan 8.230 nan 0.000 0.468 447 S N 0.554 116.291 115.700 0.061 0.000 2.370 447 S HA -0.134 4.335 4.470 -0.003 0.000 0.226 447 S C 2.148 176.731 174.600 -0.028 0.000 1.033 447 S CA 1.472 59.704 58.200 0.053 0.000 1.011 447 S CB -0.618 62.692 63.200 0.184 0.000 0.852 447 S HN 0.821 nan 8.310 nan 0.000 0.457 448 A N 0.684 123.496 122.820 -0.015 0.000 1.883 448 A HA -0.176 4.142 4.320 -0.003 0.000 0.217 448 A C 1.978 179.548 177.584 -0.023 0.000 1.186 448 A CA 1.891 53.891 52.037 -0.061 0.000 0.624 448 A CB -1.100 17.892 19.000 -0.013 0.000 0.822 448 A HN 0.638 nan 8.150 nan 0.000 0.444 449 Y N -0.199 120.074 120.300 -0.045 0.000 2.181 449 Y HA -0.221 4.328 4.550 -0.003 0.000 0.288 449 Y C 2.324 178.221 175.900 -0.005 0.000 1.146 449 Y CA 2.200 60.286 58.100 -0.022 0.000 1.164 449 Y CB -0.181 38.273 38.460 -0.010 0.000 0.982 449 Y HN 0.211 nan 8.280 nan 0.000 0.515 450 M N -0.093 119.471 119.600 -0.060 0.000 2.132 450 M HA -0.176 4.303 4.480 -0.003 0.000 0.263 450 M C 2.404 178.628 176.300 -0.127 0.000 1.065 450 M CA 1.467 56.695 55.300 -0.120 0.000 1.122 450 M CB -1.122 31.494 32.600 0.027 0.000 1.365 450 M HN 0.532 nan 8.290 nan 0.000 0.411 451 I N 0.077 120.578 120.570 -0.114 0.000 2.252 451 I HA -0.261 3.908 4.170 -0.003 0.000 0.245 451 I C 1.969 178.057 176.117 -0.047 0.000 1.102 451 I CA 1.326 62.588 61.300 -0.063 0.000 1.385 451 I CB -0.049 37.804 38.000 -0.245 0.000 1.064 451 I HN 0.250 nan 8.210 nan 0.000 0.414 452 T N -0.156 114.306 114.554 -0.153 0.000 2.746 452 T HA -0.201 4.148 4.350 -0.003 0.000 0.267 452 T C 2.046 176.654 174.700 -0.153 0.000 1.039 452 T CA 1.783 63.794 62.100 -0.148 0.000 1.142 452 T CB -0.332 68.447 68.868 -0.148 0.000 0.866 452 T HN 0.420 nan 8.240 nan 0.000 0.444 453 S N 0.418 115.943 115.700 -0.292 0.000 2.356 453 S HA -0.097 4.372 4.470 -0.003 0.000 0.223 453 S C 1.766 176.358 174.600 -0.014 0.000 1.032 453 S CA 1.136 59.175 58.200 -0.269 0.000 1.005 453 S CB -0.665 62.175 63.200 -0.600 0.000 0.867 453 S HN 0.516 nan 8.310 nan 0.000 0.449 454 F N 1.665 121.563 119.950 -0.087 0.000 2.091 454 F HA -0.120 4.405 4.527 -0.003 0.000 0.299 454 F C 1.880 177.753 175.800 0.122 0.000 1.103 454 F CA 1.775 59.819 58.000 0.074 0.000 1.228 454 F CB -0.130 38.910 39.000 0.067 0.000 0.984 454 F HN 0.214 nan 8.300 nan 0.000 0.477 455 L N -0.459 120.785 121.223 0.035 0.000 2.240 455 L HA -0.143 4.195 4.340 -0.003 0.000 0.211 455 L C 1.913 178.719 176.870 -0.108 0.000 1.106 455 L CA 0.719 55.516 54.840 -0.072 0.000 0.793 455 L CB -0.765 41.298 42.059 0.007 0.000 0.927 455 L HN 0.068 nan 8.230 nan 0.000 0.446 456 D N 0.497 120.846 120.400 -0.085 0.000 2.104 456 D HA -0.181 4.457 4.640 -0.003 0.000 0.194 456 D C 1.724 177.950 176.300 -0.123 0.000 0.994 456 D CA 1.152 55.099 54.000 -0.090 0.000 0.830 456 D CB -0.279 40.478 40.800 -0.071 0.000 0.959 456 D HN 0.268 nan 8.370 nan 0.000 0.452 457 N N -0.192 118.426 118.700 -0.137 0.000 2.609 457 N HA -0.025 4.713 4.740 -0.003 0.000 0.190 457 N C 1.022 176.246 175.510 -0.477 0.000 1.157 457 N CA 0.863 53.782 53.050 -0.219 0.000 0.918 457 N CB 0.682 39.117 38.487 -0.086 0.000 0.978 457 N HN 0.265 nan 8.380 nan 0.000 0.448 458 G N 0.540 109.093 108.800 -0.410 0.000 2.159 458 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.227 458 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.227 458 G C 0.426 175.058 174.900 -0.446 0.000 0.986 458 G CA -0.225 44.648 45.100 -0.378 0.000 0.651 458 G HN 0.497 nan 8.290 nan 0.000 0.523 459 H N 0.286 119.103 119.070 -0.422 0.000 2.547 459 H HA 0.271 4.825 4.556 -0.003 0.000 0.266 459 H C 2.093 177.151 175.328 -0.451 0.000 0.988 459 H CA 1.032 56.725 56.048 -0.592 0.000 1.147 459 H CB 0.430 29.390 29.762 -1.337 0.000 1.365 459 H HN 0.490 nan 8.280 nan 0.000 0.589 460 G N 0.043 108.729 108.800 -0.189 0.000 4.044 460 G HA2 0.068 4.026 3.960 -0.003 0.000 0.297 460 G HA3 0.068 4.026 3.960 -0.003 0.000 0.297 460 G C 0.975 175.871 174.900 -0.006 0.000 1.101 460 G CA -0.324 44.763 45.100 -0.021 0.000 0.884 460 G HN 0.247 nan 8.290 nan 0.000 0.538 461 E N -0.087 120.087 120.200 -0.044 0.000 2.097 461 E HA -0.211 4.138 4.350 -0.003 0.000 0.196 461 E C 2.522 179.130 176.600 0.013 0.000 1.000 461 E CA 1.720 58.104 56.400 -0.026 0.000 0.804 461 E CB -0.155 29.516 29.700 -0.048 0.000 0.740 461 E HN 0.647 nan 8.360 nan 0.000 0.454 462 c N -0.208 118.407 118.600 0.025 0.000 2.491 462 c HA 0.121 4.690 4.570 -0.003 0.000 0.277 462 c C 1.970 176.117 174.090 0.095 0.000 1.455 462 c CA -0.270 56.089 56.329 0.050 0.000 1.758 462 c CB -1.117 41.429 42.510 0.059 0.000 1.745 462 c HN 0.237 nan 8.230 nan 0.000 0.558 463 L N -0.170 121.119 121.223 0.110 0.000 2.592 463 L HA 0.183 4.521 4.340 -0.003 0.000 0.227 463 L C 2.319 179.314 176.870 0.208 0.000 1.127 463 L CA 0.136 55.077 54.840 0.168 0.000 0.884 463 L CB -0.452 41.712 42.059 0.176 0.000 1.065 463 L HN 0.236 nan 8.230 nan 0.000 0.457 464 M N -0.219 119.474 119.600 0.156 0.000 2.447 464 M HA 0.040 4.519 4.480 -0.003 0.000 0.264 464 M C 0.530 176.950 176.300 0.200 0.000 1.095 464 M CA 0.621 56.024 55.300 0.173 0.000 1.125 464 M CB -0.611 32.043 32.600 0.090 0.000 1.389 464 M HN 0.265 nan 8.290 nan 0.000 0.459 465 D N 1.189 121.668 120.400 0.131 0.000 2.302 465 D HA 0.150 4.788 4.640 -0.003 0.000 0.248 465 D C -0.268 175.989 176.300 -0.073 0.000 1.094 465 D CA -0.102 53.919 54.000 0.035 0.000 0.897 465 D CB 1.542 42.344 40.800 0.004 0.000 1.200 465 D HN -0.013 nan 8.370 nan 0.000 0.429 466 K N 1.430 121.672 120.400 -0.263 0.000 2.258 466 K HA 0.214 4.533 4.320 -0.003 0.000 0.264 466 K C -2.026 174.406 176.600 -0.281 0.000 1.007 466 K CA -1.331 54.611 56.287 -0.574 0.000 0.941 466 K CB 0.661 32.859 32.500 -0.503 0.000 0.966 466 K HN 0.445 nan 8.250 nan 0.000 0.480 467 P HA 0.039 nan 4.420 nan 0.000 0.275 467 P C -1.391 175.863 177.300 -0.077 0.000 1.227 467 P CA -0.118 62.931 63.100 -0.085 0.000 0.781 467 P CB 0.639 32.325 31.700 -0.024 0.000 0.906 468 Q N 1.892 121.672 119.800 -0.033 0.000 2.340 468 Q HA 0.195 4.533 4.340 -0.003 0.000 0.259 468 Q C 0.315 176.311 176.000 -0.007 0.000 0.964 468 Q CA -0.536 55.252 55.803 -0.025 0.000 0.900 468 Q CB 0.327 29.055 28.738 -0.016 0.000 1.228 468 Q HN 0.473 nan 8.270 nan 0.000 0.449 469 N N 1.669 120.364 118.700 -0.009 0.000 2.650 469 N HA -0.144 4.595 4.740 -0.003 0.000 0.272 469 N C -2.412 173.104 175.510 0.010 0.000 1.058 469 N CA -0.294 52.757 53.050 0.002 0.000 0.765 469 N CB -1.139 37.351 38.487 0.004 0.000 0.902 469 N HN 0.383 nan 8.380 nan 0.000 0.551 470 P HA 0.272 nan 4.420 nan 0.000 0.274 470 P C 0.647 177.958 177.300 0.019 0.000 1.237 470 P CA -0.414 62.699 63.100 0.023 0.000 0.793 470 P CB 0.881 32.605 31.700 0.040 0.000 0.977 471 I N 1.228 121.803 120.570 0.008 0.000 2.505 471 I HA 0.025 4.193 4.170 -0.003 0.000 0.287 471 I C 1.441 177.566 176.117 0.013 0.000 1.104 471 I CA 0.067 61.367 61.300 0.001 0.000 1.387 471 I CB -0.161 37.823 38.000 -0.026 0.000 1.404 471 I HN 0.363 nan 8.210 nan 0.000 0.528 472 Q N 6.155 125.967 119.800 0.021 0.000 2.315 472 Q HA 0.169 4.507 4.340 -0.003 0.000 0.289 472 Q C -0.870 175.146 176.000 0.026 0.000 1.044 472 Q CA -0.001 55.821 55.803 0.031 0.000 0.920 472 Q CB 0.684 29.441 28.738 0.031 0.000 1.214 472 Q HN 0.541 nan 8.270 nan 0.000 0.392 473 L N 5.741 126.990 121.223 0.043 0.000 2.357 473 L HA 0.409 4.748 4.340 -0.003 0.000 0.273 473 L C -1.891 174.988 176.870 0.015 0.000 1.080 473 L CA -2.369 52.492 54.840 0.034 0.000 0.803 473 L CB 0.643 42.751 42.059 0.082 0.000 1.174 473 L HN 0.595 nan 8.230 nan 0.000 0.443 474 P HA -0.008 nan 4.420 nan 0.000 0.261 474 P C 0.674 177.985 177.300 0.019 0.000 1.183 474 P CA 0.151 63.244 63.100 -0.012 0.000 0.761 474 P CB 0.723 32.370 31.700 -0.088 0.000 0.785 475 G N 2.544 111.369 108.800 0.042 0.000 2.511 475 G HA2 -0.061 3.897 3.960 -0.003 0.000 0.217 475 G HA3 -0.061 3.897 3.960 -0.003 0.000 0.217 475 G C 0.266 175.204 174.900 0.063 0.000 1.133 475 G CA 0.076 45.206 45.100 0.051 0.000 0.792 475 G HN 0.449 nan 8.290 nan 0.000 0.539 476 D N 0.068 120.511 120.400 0.071 0.000 2.312 476 D HA 0.289 4.927 4.640 -0.003 0.000 0.248 476 D C 0.457 176.801 176.300 0.072 0.000 1.086 476 D CA -0.416 53.645 54.000 0.101 0.000 0.948 476 D CB 1.792 42.661 40.800 0.115 0.000 1.162 476 D HN -0.051 nan 8.370 nan 0.000 0.446 477 L N 2.105 123.377 121.223 0.082 0.000 2.483 477 L HA 0.020 4.359 4.340 -0.003 0.000 0.275 477 L C -0.912 175.978 176.870 0.034 0.000 1.220 477 L CA -1.149 53.693 54.840 0.003 0.000 0.833 477 L CB 0.236 42.211 42.059 -0.140 0.000 1.102 477 L HN 0.244 nan 8.230 nan 0.000 0.490 478 P HA -0.127 nan 4.420 nan 0.000 0.217 478 P C 1.243 178.646 177.300 0.171 0.000 1.150 478 P CA 1.402 64.557 63.100 0.091 0.000 0.832 478 P CB 0.088 31.831 31.700 0.071 0.000 0.787 479 G N -0.097 108.790 108.800 0.145 0.000 2.509 479 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.218 479 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.218 479 G C 1.562 176.573 174.900 0.186 0.000 1.124 479 G CA 1.413 46.628 45.100 0.192 0.000 0.776 479 G HN 0.399 nan 8.290 nan 0.000 0.547 480 T N -0.519 114.132 114.554 0.161 0.000 2.777 480 T HA -0.129 4.219 4.350 -0.003 0.000 0.266 480 T C 2.506 177.244 174.700 0.063 0.000 1.040 480 T CA 1.880 64.082 62.100 0.169 0.000 1.141 480 T CB -0.462 68.532 68.868 0.209 0.000 0.868 480 T HN 0.317 nan 8.240 nan 0.000 0.444 481 S N -0.390 115.277 115.700 -0.054 0.000 2.501 481 S HA 0.209 4.678 4.470 -0.003 0.000 0.220 481 S C -0.025 174.400 174.600 -0.291 0.000 0.997 481 S CA -0.573 57.471 58.200 -0.259 0.000 0.919 481 S CB -0.527 62.395 63.200 -0.463 0.000 0.778 481 S HN 0.717 nan 8.310 nan 0.000 0.523 482 Y N 2.866 123.277 120.300 0.184 0.000 2.349 482 Y HA 0.379 4.927 4.550 -0.003 0.000 0.324 482 Y C -0.401 175.564 175.900 0.110 0.000 1.005 482 Y CA -1.687 56.526 58.100 0.189 0.000 1.240 482 Y CB 0.931 39.603 38.460 0.353 0.000 1.117 482 Y HN 0.152 nan 8.280 nan 0.000 0.463 483 D N 1.156 121.667 120.400 0.186 0.000 2.393 483 D HA 0.226 4.864 4.640 -0.003 0.000 0.246 483 D C 1.312 177.573 176.300 -0.065 0.000 1.275 483 D CA -0.048 53.991 54.000 0.064 0.000 0.979 483 D CB 0.791 41.614 40.800 0.039 0.000 1.101 483 D HN 0.460 nan 8.370 nan 0.000 0.505 484 A N 0.359 123.027 122.820 -0.253 0.000 1.917 484 A HA -0.280 4.038 4.320 -0.003 0.000 0.219 484 A C 1.927 179.316 177.584 -0.324 0.000 1.182 484 A CA 1.661 53.356 52.037 -0.570 0.000 0.633 484 A CB -0.910 17.283 19.000 -1.345 0.000 0.819 484 A HN 0.609 nan 8.150 nan 0.000 0.448 485 N N -0.217 118.378 118.700 -0.175 0.000 2.043 485 N HA -0.154 4.584 4.740 -0.003 0.000 0.193 485 N C 1.825 177.239 175.510 -0.160 0.000 1.037 485 N CA 1.384 54.380 53.050 -0.089 0.000 0.851 485 N CB -0.477 37.986 38.487 -0.040 0.000 1.027 485 N HN 0.370 nan 8.380 nan 0.000 0.422 486 R N 1.454 121.838 120.500 -0.192 0.000 2.096 486 R HA -0.102 4.236 4.340 -0.003 0.000 0.240 486 R C 2.194 178.055 176.300 -0.731 0.000 1.139 486 R CA 1.171 57.015 56.100 -0.425 0.000 0.952 486 R CB -0.864 29.313 30.300 -0.205 0.000 0.854 486 R HN 0.550 nan 8.270 nan 0.000 0.436 487 Q N -0.329 119.280 119.800 -0.318 0.000 2.096 487 Q HA -0.149 4.189 4.340 -0.003 0.000 0.204 487 Q C 2.412 178.365 176.000 -0.078 0.000 0.982 487 Q CA 1.648 57.386 55.803 -0.108 0.000 0.850 487 Q CB -0.294 28.447 28.738 0.005 0.000 0.901 487 Q HN 0.333 nan 8.270 nan 0.000 0.422 488 c N 0.727 119.283 118.600 -0.073 0.000 2.425 488 c HA -0.138 4.431 4.570 -0.003 0.000 0.277 488 c C 2.523 176.654 174.090 0.068 0.000 1.280 488 c CA 0.720 57.098 56.329 0.082 0.000 1.744 488 c CB -0.771 41.804 42.510 0.108 0.000 1.989 488 c HN 0.533 nan 8.230 nan 0.000 0.491 489 Q N -0.341 119.394 119.800 -0.109 0.000 2.124 489 Q HA -0.131 4.208 4.340 -0.003 0.000 0.202 489 Q C 1.899 177.936 176.000 0.063 0.000 0.977 489 Q CA 1.556 57.304 55.803 -0.091 0.000 0.850 489 Q CB -0.289 28.298 28.738 -0.251 0.000 0.901 489 Q HN 0.757 nan 8.270 nan 0.000 0.429 490 F N -0.161 119.848 119.950 0.097 0.000 2.234 490 F HA -0.150 4.375 4.527 -0.003 0.000 0.299 490 F C 2.314 178.043 175.800 -0.118 0.000 1.087 490 F CA 0.779 58.800 58.000 0.035 0.000 1.340 490 F CB -0.002 39.023 39.000 0.042 0.000 1.031 490 F HN 0.042 nan 8.300 nan 0.000 0.500 491 T N -1.091 113.461 114.554 -0.003 0.000 2.939 491 T HA 0.015 4.364 4.350 -0.003 0.000 0.254 491 T C 0.947 175.329 174.700 -0.529 0.000 1.041 491 T CA 0.856 62.734 62.100 -0.370 0.000 1.142 491 T CB -0.236 68.244 68.868 -0.647 0.000 0.874 491 T HN 0.123 nan 8.240 nan 0.000 0.452 492 F N 1.006 120.988 119.950 0.054 0.000 2.683 492 F HA 0.512 5.037 4.527 -0.004 0.000 0.306 492 F C 1.266 177.100 175.800 0.057 0.000 1.102 492 F CA -0.343 57.680 58.000 0.038 0.000 1.244 492 F CB 0.682 39.694 39.000 0.019 0.000 1.029 492 F HN 0.308 nan 8.300 nan 0.000 0.545 493 G N 1.255 110.189 108.800 0.223 0.000 2.699 493 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.686 493 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.686 493 G C 0.486 175.460 174.900 0.123 0.000 1.301 493 G CA -0.186 45.048 45.100 0.224 0.000 0.816 493 G HN 0.233 nan 8.290 nan 0.000 0.595 494 E N -0.232 119.988 120.200 0.032 0.000 2.265 494 E HA -0.127 4.221 4.350 -0.003 0.000 0.196 494 E C 1.282 177.854 176.600 -0.047 0.000 0.996 494 E CA 1.683 58.035 56.400 -0.081 0.000 0.832 494 E CB -0.101 29.479 29.700 -0.200 0.000 0.756 494 E HN 0.556 nan 8.360 nan 0.000 0.491 495 D N 0.467 120.863 120.400 -0.008 0.000 2.347 495 D HA -0.027 4.611 4.640 -0.003 0.000 0.213 495 D C 0.531 176.836 176.300 0.007 0.000 0.985 495 D CA 0.184 54.181 54.000 -0.005 0.000 0.879 495 D CB 0.225 41.026 40.800 0.001 0.000 0.919 495 D HN -0.030 nan 8.370 nan 0.000 0.526 496 S N 0.730 116.450 115.700 0.034 0.000 2.564 496 S HA 0.186 4.655 4.470 -0.003 0.000 0.278 496 S C 0.071 174.687 174.600 0.027 0.000 1.333 496 S CA -0.371 57.858 58.200 0.048 0.000 1.048 496 S CB 0.605 63.887 63.200 0.136 0.000 0.900 496 S HN 0.106 nan 8.310 nan 0.000 0.505 497 K N 3.446 123.860 120.400 0.024 0.000 2.378 497 K HA 0.364 4.683 4.320 -0.003 0.000 0.244 497 K C -0.458 176.184 176.600 0.071 0.000 1.039 497 K CA -0.983 55.323 56.287 0.031 0.000 0.863 497 K CB 0.690 33.200 32.500 0.017 0.000 1.326 497 K HN 0.770 nan 8.250 nan 0.000 0.460 498 H N 0.032 119.075 119.070 -0.045 0.000 2.928 498 H HA 0.031 4.585 4.556 -0.003 0.000 0.338 498 H C -0.694 174.633 175.328 -0.000 0.000 1.047 498 H CA -0.250 55.766 56.048 -0.052 0.000 1.435 498 H CB 0.862 30.553 29.762 -0.118 0.000 1.428 498 H HN 0.624 nan 8.280 nan 0.000 0.590 506 c N 1.483 119.320 118.600 -1.273 0.000 5.809 506 c HA -0.234 4.334 4.570 -0.003 0.000 0.315 506 c C 2.566 176.368 174.090 -0.479 0.000 2.330 506 c CA 2.066 57.682 56.329 -1.188 0.000 2.087 506 c CB -2.526 39.641 42.510 -0.573 0.000 3.097 506 c HN 1.052 nan 8.230 nan 0.000 0.339 507 S N -1.348 114.220 115.700 -0.220 0.000 2.414 507 S HA 0.148 4.616 4.470 -0.003 0.000 0.227 507 S C 0.540 175.217 174.600 0.128 0.000 1.022 507 S CA 1.651 59.844 58.200 -0.012 0.000 0.958 507 S CB 0.046 63.254 63.200 0.013 0.000 0.797 507 S HN 0.707 nan 8.310 nan 0.000 0.493 508 T N 1.973 116.679 114.554 0.255 0.000 3.071 508 T HA 0.483 4.832 4.350 -0.003 0.000 0.311 508 T C -1.519 173.484 174.700 0.506 0.000 1.042 508 T CA -0.589 61.686 62.100 0.292 0.000 1.028 508 T CB 1.907 70.895 68.868 0.199 0.000 1.068 508 T HN 0.232 nan 8.240 nan 0.000 0.451 509 L N 3.951 125.393 121.223 0.366 0.000 2.278 509 L HA 0.609 4.947 4.340 -0.003 0.000 0.287 509 L C -1.412 175.521 176.870 0.106 0.000 1.072 509 L CA -0.158 54.843 54.840 0.269 0.000 0.819 509 L CB 0.054 42.151 42.059 0.063 0.000 1.176 509 L HN 0.651 nan 8.230 nan 0.000 0.435 510 W N 4.787 126.220 121.300 0.222 0.000 2.520 510 W HA 0.625 5.283 4.660 -0.004 0.000 0.323 510 W C -0.577 175.973 176.519 0.052 0.000 1.062 510 W CA -0.260 57.144 57.345 0.098 0.000 1.215 510 W CB 1.725 31.221 29.460 0.061 0.000 1.340 510 W HN 0.464 nan 8.180 nan 0.000 0.516 511 c N 1.616 120.330 118.600 0.191 0.000 2.797 511 c HA 0.602 5.170 4.570 -0.003 0.000 0.306 511 c C 0.602 174.653 174.090 -0.065 0.000 1.207 511 c CA -0.828 55.536 56.329 0.059 0.000 1.507 511 c CB 1.066 43.626 42.510 0.084 0.000 2.028 511 c HN 0.717 nan 8.230 nan 0.000 0.475 512 T N 0.350 114.878 114.554 -0.045 0.000 2.900 512 T HA 0.603 4.951 4.350 -0.003 0.000 0.307 512 T C 0.244 174.870 174.700 -0.124 0.000 1.065 512 T CA 0.183 62.242 62.100 -0.069 0.000 1.105 512 T CB 1.054 69.899 68.868 -0.039 0.000 0.979 512 T HN 1.234 nan 8.240 nan 0.000 0.544 520 V N 3.249 123.135 119.914 -0.046 0.000 2.448 520 V HA 0.604 4.722 4.120 -0.003 0.000 0.295 520 V C -0.335 175.733 176.094 -0.043 0.000 1.025 520 V CA -0.353 61.922 62.300 -0.042 0.000 0.859 520 V CB 1.778 33.579 31.823 -0.037 0.000 0.988 520 V HN 0.814 nan 8.190 nan 0.000 0.431 521 c N 4.359 122.950 118.600 -0.015 0.000 2.802 521 c HA 0.867 5.435 4.570 -0.003 0.000 0.307 521 c C -0.394 173.794 174.090 0.163 0.000 1.222 521 c CA -0.719 55.639 56.329 0.048 0.000 1.580 521 c CB 1.982 44.522 42.510 0.050 0.000 2.119 521 c HN 1.015 nan 8.230 nan 0.000 0.479 522 Q N 0.315 120.166 119.800 0.084 0.000 2.511 522 Q HA 0.838 5.177 4.340 -0.003 0.000 0.289 522 Q C -1.345 174.416 176.000 -0.397 0.000 1.021 522 Q CA -0.483 55.221 55.803 -0.165 0.000 0.785 522 Q CB 2.251 30.701 28.738 -0.480 0.000 1.472 522 Q HN 0.590 nan 8.270 nan 0.000 0.411 523 T N -0.593 113.645 114.554 -0.527 0.000 2.942 523 T HA 0.334 4.683 4.350 -0.003 0.000 0.327 523 T C -0.883 173.501 174.700 -0.527 0.000 1.360 523 T CA -0.580 61.160 62.100 -0.601 0.000 1.055 523 T CB 1.679 69.688 68.868 -1.432 0.000 1.261 523 T HN 0.663 nan 8.240 nan 0.000 0.485 524 K N 1.495 121.684 120.400 -0.352 0.000 2.387 524 K HA 0.123 4.441 4.320 -0.003 0.000 0.198 524 K C -0.149 175.885 176.600 -0.943 0.000 1.022 524 K CA -0.221 55.729 56.287 -0.562 0.000 1.128 524 K CB 0.047 32.390 32.500 -0.262 0.000 0.853 524 K HN 0.678 nan 8.250 nan 0.000 0.523 525 H N -1.232 117.491 119.070 -0.579 0.000 2.941 525 H HA -0.151 4.403 4.556 -0.002 0.000 0.279 525 H C -0.771 174.251 175.328 -0.510 0.000 1.247 525 H CA 0.712 56.448 56.048 -0.520 0.000 1.129 525 H CB -2.521 26.966 29.762 -0.457 0.000 1.313 525 H HN 0.049 nan 8.280 nan 0.000 0.384 526 F N 1.394 121.345 119.950 0.000 0.000 2.470 526 F HA 0.493 5.018 4.527 -0.003 0.000 0.329 526 F C -1.626 174.216 175.800 0.071 0.000 1.072 526 F CA -2.507 55.493 58.000 0.001 0.000 0.989 526 F CB 0.792 39.778 39.000 -0.024 0.000 1.193 526 F HN -0.195 nan 8.300 nan 0.000 0.481 527 P HA 0.014 nan 4.420 nan 0.000 0.275 527 P C -0.823 176.721 177.300 0.407 0.000 1.266 527 P CA -0.385 62.885 63.100 0.283 0.000 0.793 527 P CB 0.575 32.360 31.700 0.141 0.000 1.074 528 W N -0.269 121.078 121.300 0.078 0.000 2.137 528 W HA 0.391 5.050 4.660 -0.001 0.000 0.344 528 W C 0.796 177.347 176.519 0.054 0.000 1.286 528 W CA -0.372 57.015 57.345 0.070 0.000 1.240 528 W CB -1.064 28.425 29.460 0.048 0.000 1.141 528 W HN 0.360 nan 8.180 nan 0.000 0.579 529 A N 2.770 125.764 122.820 0.290 0.000 2.483 529 A HA 0.059 4.378 4.320 -0.003 0.000 0.238 529 A C 0.209 177.866 177.584 0.122 0.000 1.070 529 A CA -0.346 51.809 52.037 0.197 0.000 0.770 529 A CB -0.074 19.042 19.000 0.193 0.000 1.008 529 A HN 0.555 nan 8.150 nan 0.000 0.497 530 D N 0.677 121.092 120.400 0.024 0.000 2.493 530 D HA 0.361 5.000 4.640 -0.003 0.000 0.240 530 D C 1.276 177.462 176.300 -0.189 0.000 1.142 530 D CA 2.003 55.916 54.000 -0.144 0.000 0.872 530 D CB 0.796 41.481 40.800 -0.192 0.000 1.173 530 D HN 1.099 nan 8.370 nan 0.000 0.467 531 G N 2.017 110.592 108.800 -0.376 0.000 2.195 531 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.224 531 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.224 531 G C 0.526 175.551 174.900 0.209 0.000 0.990 531 G CA 0.060 45.006 45.100 -0.257 0.000 0.639 531 G HN 0.557 nan 8.290 nan 0.000 0.514 532 T N 1.879 116.548 114.554 0.192 0.000 2.834 532 T HA 0.444 4.793 4.350 -0.003 0.000 0.298 532 T C 0.773 175.698 174.700 0.376 0.000 0.966 532 T CA 0.885 63.167 62.100 0.303 0.000 1.141 532 T CB 1.429 70.525 68.868 0.380 0.000 0.905 532 T HN 0.594 nan 8.240 nan 0.000 0.535 533 S N 1.537 117.434 115.700 0.328 0.000 2.544 533 S HA 0.044 4.513 4.470 -0.003 0.000 0.290 533 S C 1.061 175.870 174.600 0.349 0.000 1.276 533 S CA -0.711 57.666 58.200 0.296 0.000 1.075 533 S CB -0.556 62.766 63.200 0.203 0.000 0.849 533 S HN 0.952 nan 8.310 nan 0.000 0.494 534 C N 2.548 122.024 119.300 0.293 0.000 3.226 534 C HA 0.794 5.253 4.460 -0.003 0.000 0.258 534 C C 0.723 175.813 174.990 0.167 0.000 1.688 534 C CA -0.210 58.967 59.018 0.265 0.000 1.774 534 C CB -1.147 26.630 27.740 0.061 0.000 3.167 534 C HN 1.059 nan 8.230 nan 0.000 0.509 535 G N 0.050 108.941 108.800 0.152 0.000 2.356 535 G HA2 0.298 4.256 3.960 -0.003 0.000 0.300 535 G HA3 0.298 4.256 3.960 -0.003 0.000 0.300 535 G C -1.663 173.282 174.900 0.076 0.000 1.331 535 G CA -0.668 44.494 45.100 0.103 0.000 0.905 535 G HN 0.042 nan 8.290 nan 0.000 0.587 536 E N 0.626 120.857 120.200 0.052 0.000 2.383 536 E HA 0.389 4.737 4.350 -0.003 0.000 0.257 536 E C 1.298 177.906 176.600 0.013 0.000 1.079 536 E CA 1.378 57.796 56.400 0.030 0.000 0.934 536 E CB 0.380 30.093 29.700 0.022 0.000 0.978 536 E HN 2.032 nan 8.360 nan 0.000 0.462 537 G N 4.050 112.847 108.800 -0.006 0.000 2.249 537 G HA2 -0.320 3.639 3.960 -0.003 0.000 0.273 537 G HA3 -0.320 3.639 3.960 -0.003 0.000 0.273 537 G C -0.005 174.869 174.900 -0.043 0.000 1.036 537 G CA 0.731 45.803 45.100 -0.046 0.000 0.824 537 G HN 0.429 nan 8.290 nan 0.000 0.504 538 K N -0.948 119.460 120.400 0.013 0.000 2.469 538 K HA 0.702 5.020 4.320 -0.003 0.000 0.254 538 K C -0.416 176.314 176.600 0.216 0.000 0.939 538 K CA -0.918 55.418 56.287 0.082 0.000 0.812 538 K CB 2.184 34.737 32.500 0.087 0.000 1.301 538 K HN 0.348 nan 8.250 nan 0.000 0.433 539 W N 0.126 121.445 121.300 0.031 0.000 3.062 539 W HA 0.544 5.202 4.660 -0.003 0.000 0.336 539 W C -1.395 175.138 176.519 0.023 0.000 1.224 539 W CA -1.665 55.710 57.345 0.050 0.000 1.159 539 W CB -0.471 29.024 29.460 0.060 0.000 1.454 539 W HN 0.437 nan 8.180 nan 0.000 0.569 540 c N 3.417 122.073 118.600 0.093 0.000 2.435 540 c HA 0.684 5.252 4.570 -0.003 0.000 0.375 540 c C 0.138 174.060 174.090 -0.281 0.000 1.281 540 c CA -0.287 55.993 56.329 -0.083 0.000 1.963 540 c CB -0.700 41.797 42.510 -0.021 0.000 2.490 540 c HN 0.342 nan 8.230 nan 0.000 0.557 541 I N 3.961 124.390 120.570 -0.235 0.000 2.548 541 I HA 0.266 4.434 4.170 -0.003 0.000 0.287 541 I C -0.332 175.652 176.117 -0.221 0.000 1.103 541 I CA -0.257 60.877 61.300 -0.277 0.000 1.049 541 I CB 1.441 39.293 38.000 -0.247 0.000 1.232 541 I HN 0.704 nan 8.210 nan 0.000 0.429 542 N N 4.704 123.222 118.700 -0.303 0.000 2.714 542 N HA -0.206 4.533 4.740 -0.003 0.000 0.252 542 N C 1.115 176.476 175.510 -0.249 0.000 1.014 542 N CA 1.444 54.214 53.050 -0.467 0.000 0.735 542 N CB -0.996 37.196 38.487 -0.491 0.000 0.924 542 N HN 1.166 nan 8.380 nan 0.000 0.540 543 G N -1.646 107.053 108.800 -0.169 0.000 2.162 543 G HA2 -0.354 3.605 3.960 -0.003 0.000 0.260 543 G HA3 -0.354 3.605 3.960 -0.003 0.000 0.260 543 G C -0.114 174.708 174.900 -0.129 0.000 0.976 543 G CA 0.904 45.942 45.100 -0.104 0.000 0.655 543 G HN 0.566 nan 8.290 nan 0.000 0.533 544 K N -0.705 119.616 120.400 -0.131 0.000 2.371 544 K HA 0.534 4.852 4.320 -0.003 0.000 0.251 544 K C -0.505 176.034 176.600 -0.102 0.000 0.934 544 K CA -0.712 55.510 56.287 -0.110 0.000 0.798 544 K CB 2.398 34.860 32.500 -0.064 0.000 1.204 544 K HN 0.175 nan 8.250 nan 0.000 0.427 545 C N 3.712 122.953 119.300 -0.100 0.000 2.464 545 C HA 0.496 4.954 4.460 -0.003 0.000 0.370 545 C C 0.201 175.203 174.990 0.020 0.000 1.267 545 C CA -0.184 58.802 59.018 -0.054 0.000 1.781 545 C CB -1.296 26.392 27.740 -0.087 0.000 2.431 545 C HN 0.569 nan 8.230 nan 0.000 0.556 546 V N 5.293 125.268 119.914 0.101 0.000 3.159 546 V HA 0.639 4.758 4.120 -0.003 0.000 0.308 546 V C -0.635 175.573 176.094 0.189 0.000 1.190 546 V CA -0.894 61.485 62.300 0.133 0.000 1.037 546 V CB 1.741 33.646 31.823 0.138 0.000 1.060 546 V HN 0.739 nan 8.190 nan 0.000 0.437 547 N N 2.367 121.135 118.700 0.113 0.000 2.497 547 N HA 0.240 4.978 4.740 -0.003 0.000 0.268 547 N C -0.480 175.014 175.510 -0.026 0.000 1.171 547 N CA 0.154 53.228 53.050 0.040 0.000 0.948 547 N CB 0.899 39.395 38.487 0.014 0.000 1.069 547 N HN 0.838 nan 8.380 nan 0.000 0.460 548 K N 3.595 123.858 120.400 -0.229 0.000 2.414 548 K HA 0.232 4.550 4.320 -0.003 0.000 0.251 548 K C 0.695 177.109 176.600 -0.309 0.000 1.037 548 K CA -0.302 55.665 56.287 -0.533 0.000 0.980 548 K CB 0.280 32.084 32.500 -1.160 0.000 1.280 548 K HN 0.465 nan 8.250 nan 0.000 0.451 549 L N 2.880 123.984 121.223 -0.198 0.000 2.141 549 L HA -0.017 4.322 4.340 -0.003 0.000 0.209 549 L C 0.515 177.303 176.870 -0.136 0.000 1.094 549 L CA 0.519 55.283 54.840 -0.126 0.000 0.763 549 L CB 0.211 42.228 42.059 -0.071 0.000 0.908 549 L HN 0.359 nan 8.230 nan 0.000 0.437 550 V N 1.254 121.063 119.914 -0.176 0.000 2.529 550 V HA 0.060 4.178 4.120 -0.003 0.000 0.292 550 V C -1.811 174.181 176.094 -0.170 0.000 1.028 550 V CA -1.255 60.955 62.300 -0.150 0.000 1.074 550 V CB 0.218 31.952 31.823 -0.148 0.000 0.958 550 V HN 0.067 nan 8.190 nan 0.000 0.481 551 P HA 0.224 nan 4.420 nan 0.000 0.269 551 P C -0.381 176.863 177.300 -0.094 0.000 1.217 551 P CA -0.042 63.003 63.100 -0.092 0.000 0.783 551 P CB 0.449 32.115 31.700 -0.056 0.000 0.898 552 R N 0.000 120.455 120.500 -0.075 0.000 2.786 552 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 552 R CA 0.000 56.071 56.100 -0.048 0.000 0.921 552 R CB 0.000 30.268 30.300 -0.053 0.000 0.687 552 R HN 0.000 nan 8.270 nan 0.000 0.535