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 2bij_1_A DATA FIRST_RESID -7 DATA SEQUENCE NLYFQSMXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXSRVLQ AEELHEKALD PFLLQAEFFE IPMNFVDPKE DATA SEQUENCE YDIPGLVRKN RYKTILPNPH SRVCLTSPDP DDPLSSYINA NYIRGYGGEE DATA SEQUENCE KVYIATQGPI VSTVADFWRM VWQEHTPIIV MITNIEEXXX KCTEYWPEEQ DATA SEQUENCE VAYDGVEITV QKVIHTEDYR LRLISLKSGT EERGLKHYWF TSWPDQKTPD DATA SEQUENCE RAPPLLHLVR EVEEAAQQEG PHCAPIIVHC SAGIGRTGCF IATSICCQQL DATA SEQUENCE RQEGVVDILK TTCQLRQDRG GMIQTCEQYQ FVHHVMSLYE KQLSH 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 -7 N HA 0.000 nan 4.740 nan 0.000 0.220 -7 N C 0.000 175.354 175.510 -0.261 0.000 1.280 -7 N CA 0.000 52.915 53.050 -0.225 0.000 0.885 -7 N CB 0.000 38.408 38.487 -0.131 0.000 1.341 -6 L N -1.755 119.268 121.223 -0.334 0.000 2.253 -6 L HA 0.505 -6.313 4.340 -18.595 0.000 0.205 -6 L C 2.087 178.493 176.870 -0.773 0.000 1.078 -6 L CA 1.611 56.136 54.840 -0.525 0.000 0.805 -6 L CB -1.305 40.401 42.059 -0.588 0.000 0.963 -6 L HN 0.648 nan 8.230 nan 0.000 0.459 -5 Y N -0.727 119.428 120.300 -0.242 0.000 2.462 -5 Y HA 0.491 -6.115 4.550 -18.594 0.000 0.253 -5 Y C 0.448 176.429 175.900 0.135 0.000 1.095 -5 Y CA -0.586 57.478 58.100 -0.060 0.000 1.283 -5 Y CB 0.408 38.872 38.460 0.007 0.000 1.138 -5 Y HN 0.482 nan 8.280 nan 0.000 0.522 -4 F N -4.339 115.636 119.950 0.041 0.000 2.799 -4 F HA 0.362 -6.269 4.527 -18.596 0.000 0.316 -4 F C -0.959 174.839 175.800 -0.003 0.000 1.155 -4 F CA -1.768 56.239 58.000 0.013 0.000 0.916 -4 F CB 0.842 39.855 39.000 0.021 0.000 1.294 -4 F HN -0.491 nan 8.300 nan 0.000 0.447 -3 Q N 1.933 121.846 119.800 0.188 0.000 2.296 -3 Q HA 0.447 -6.370 4.340 -18.595 0.000 0.263 -3 Q C 0.128 176.220 176.000 0.153 0.000 1.026 -3 Q CA 0.056 55.904 55.803 0.076 0.000 0.912 -3 Q CB 0.783 29.561 28.738 0.066 0.000 1.198 -3 Q HN 1.081 nan 8.270 nan 0.000 0.407 -2 S N 4.423 120.132 115.700 0.015 0.000 2.584 -2 S HA 0.501 -6.186 4.470 -18.595 0.000 0.270 -2 S C 0.215 174.875 174.600 0.100 0.000 1.346 -2 S CA -0.217 58.030 58.200 0.078 0.000 1.018 -2 S CB 0.423 63.599 63.200 -0.040 0.000 0.899 -2 S HN 0.774 nan 8.310 nan 0.000 0.542 259 R N 3.476 124.018 120.500 0.068 0.000 2.810 259 R HA 0.460 -6.357 4.340 -18.595 0.000 0.280 259 R C -1.880 174.449 176.300 0.048 0.000 1.517 259 R CA -0.307 55.831 56.100 0.063 0.000 1.063 259 R CB 0.755 31.109 30.300 0.090 0.000 1.275 259 R HN 0.479 nan 8.270 nan 0.000 0.464 260 V N 6.200 126.133 119.914 0.031 0.000 2.439 260 V HA 0.246 -6.791 4.120 -18.595 0.000 0.271 260 V C 0.261 176.358 176.094 0.005 0.000 1.040 260 V CA -0.079 62.231 62.300 0.016 0.000 1.002 260 V CB 0.573 32.403 31.823 0.012 0.000 1.000 260 V HN 0.530 nan 8.190 nan 0.000 0.477 261 L N 5.959 127.177 121.223 -0.008 0.000 2.272 261 L HA 0.472 -6.345 4.340 -18.595 0.000 0.289 261 L C 0.388 177.225 176.870 -0.055 0.000 1.032 261 L CA -0.427 54.397 54.840 -0.028 0.000 0.810 261 L CB 1.009 43.049 42.059 -0.030 0.000 1.205 261 L HN 0.558 nan 8.230 nan 0.000 0.422 262 Q N 1.354 121.118 119.800 -0.060 0.000 2.318 262 Q HA 0.285 -6.532 4.340 -18.595 0.000 0.222 262 Q C 1.106 177.019 176.000 -0.146 0.000 1.003 262 Q CA 0.114 55.868 55.803 -0.082 0.000 0.936 262 Q CB 1.232 29.934 28.738 -0.060 0.000 1.204 262 Q HN 0.805 nan 8.270 nan 0.000 0.524 263 A N 1.688 124.402 122.820 -0.177 0.000 1.859 263 A HA -0.296 -7.133 4.320 -18.595 0.000 0.218 263 A C 1.749 179.030 177.584 -0.506 0.000 1.209 263 A CA 2.312 54.146 52.037 -0.337 0.000 0.639 263 A CB -0.718 18.173 19.000 -0.181 0.000 0.835 263 A HN 0.845 nan 8.150 nan 0.000 0.450 264 E N 0.131 120.203 120.200 -0.213 0.000 2.085 264 E HA -0.269 -7.077 4.350 -18.595 0.000 0.194 264 E C 1.812 178.360 176.600 -0.086 0.000 0.994 264 E CA 1.643 57.991 56.400 -0.087 0.000 0.801 264 E CB -0.803 28.894 29.700 -0.005 0.000 0.743 264 E HN 0.846 nan 8.360 nan 0.000 0.453 265 E N 0.370 120.516 120.200 -0.089 0.000 2.107 265 E HA -0.117 -6.924 4.350 -18.595 0.000 0.191 265 E C 2.187 178.757 176.600 -0.051 0.000 0.982 265 E CA 0.443 56.817 56.400 -0.043 0.000 0.809 265 E CB -0.034 29.651 29.700 -0.024 0.000 0.756 265 E HN 0.175 nan 8.360 nan 0.000 0.459 266 L N 1.254 122.397 121.223 -0.133 0.000 2.042 266 L HA -0.222 -7.040 4.340 -18.595 0.000 0.210 266 L C 2.086 178.940 176.870 -0.026 0.000 1.076 266 L CA 1.942 56.717 54.840 -0.109 0.000 0.749 266 L CB -0.602 41.332 42.059 -0.209 0.000 0.893 266 L HN 0.240 nan 8.230 nan 0.000 0.432 267 H N -0.523 118.564 119.070 0.028 0.000 2.357 267 H HA -0.095 -6.696 4.556 -18.596 0.000 0.301 267 H C 2.220 177.574 175.328 0.044 0.000 1.082 267 H CA 1.641 57.711 56.048 0.036 0.000 1.342 267 H CB -0.139 29.636 29.762 0.023 0.000 1.389 267 H HN 0.546 nan 8.280 nan 0.000 0.511 268 E N 0.664 120.946 120.200 0.137 0.000 2.046 268 E HA -0.141 -6.948 4.350 -18.595 0.000 0.190 268 E C 2.192 178.829 176.600 0.061 0.000 0.982 268 E CA 0.653 57.107 56.400 0.090 0.000 0.800 268 E CB 0.226 29.963 29.700 0.062 0.000 0.756 268 E HN 0.104 nan 8.360 nan 0.000 0.449 269 K N 1.064 121.488 120.400 0.040 0.000 2.074 269 K HA -0.142 -6.979 4.320 -18.595 0.000 0.209 269 K C 1.706 178.265 176.600 -0.068 0.000 1.048 269 K CA 1.590 57.874 56.287 -0.004 0.000 0.926 269 K CB -0.435 32.074 32.500 0.014 0.000 0.713 269 K HN 0.108 nan 8.250 nan 0.000 0.444 270 A N 0.010 122.830 122.820 -0.001 0.000 2.070 270 A HA -0.007 -6.845 4.320 -18.595 0.000 0.220 270 A C 1.763 179.346 177.584 -0.002 0.000 1.159 270 A CA 1.263 53.274 52.037 -0.044 0.000 0.656 270 A CB -0.358 18.710 19.000 0.114 0.000 0.800 270 A HN 0.341 nan 8.150 nan 0.000 0.453 271 L N -0.803 120.460 121.223 0.067 0.000 2.728 271 L HA 0.188 -6.629 4.340 -18.595 0.000 0.238 271 L C -0.070 176.838 176.870 0.064 0.000 1.143 271 L CA -0.131 54.771 54.840 0.102 0.000 0.937 271 L CB 0.373 42.498 42.059 0.109 0.000 1.225 271 L HN 0.117 nan 8.230 nan 0.000 0.507 272 D N 1.151 121.567 120.400 0.028 0.000 2.479 272 D HA 0.171 -6.346 4.640 -18.595 0.000 0.247 272 D C -1.555 174.758 176.300 0.022 0.000 1.119 272 D CA -2.075 51.960 54.000 0.057 0.000 0.922 272 D CB 1.410 42.252 40.800 0.071 0.000 1.014 272 D HN -0.057 nan 8.370 nan 0.000 0.510 273 P HA -0.085 nan 4.420 nan 0.000 0.221 273 P C 1.468 178.715 177.300 -0.088 0.000 1.150 273 P CA 0.505 63.547 63.100 -0.097 0.000 0.800 273 P CB 0.170 31.758 31.700 -0.187 0.000 0.787 274 F N 0.005 119.981 119.950 0.043 0.000 2.113 274 F HA -0.107 -6.737 4.527 -18.595 0.000 0.297 274 F C 2.441 178.281 175.800 0.066 0.000 1.103 274 F CA 0.714 58.749 58.000 0.058 0.000 1.248 274 F CB -1.111 37.916 39.000 0.045 0.000 0.999 274 F HN -0.169 nan 8.300 nan 0.000 0.475 275 L N 0.055 121.424 121.223 0.243 0.000 2.141 275 L HA -0.143 -6.960 4.340 -18.595 0.000 0.209 275 L C 1.907 178.854 176.870 0.129 0.000 1.094 275 L CA 1.600 56.533 54.840 0.155 0.000 0.763 275 L CB -0.741 41.382 42.059 0.107 0.000 0.908 275 L HN 0.125 nan 8.230 nan 0.000 0.437 276 L N -0.719 120.553 121.223 0.082 0.000 2.027 276 L HA -0.230 -7.047 4.340 -18.595 0.000 0.206 276 L C 2.687 179.662 176.870 0.175 0.000 1.074 276 L CA 1.560 56.450 54.840 0.084 0.000 0.745 276 L CB -0.600 41.422 42.059 -0.061 0.000 0.898 276 L HN 0.457 nan 8.230 nan 0.000 0.433 277 Q N 0.206 120.104 119.800 0.164 0.000 2.119 277 Q HA -0.132 -6.949 4.340 -18.595 0.000 0.201 277 Q C 2.076 178.298 176.000 0.370 0.000 0.972 277 Q CA 1.706 57.688 55.803 0.299 0.000 0.847 277 Q CB -0.699 28.260 28.738 0.368 0.000 0.903 277 Q HN 0.325 nan 8.270 nan 0.000 0.433 278 A N 1.001 123.978 122.820 0.263 0.000 1.883 278 A HA -0.286 -7.124 4.320 -18.595 0.000 0.217 278 A C 2.149 179.833 177.584 0.167 0.000 1.186 278 A CA 1.734 53.899 52.037 0.213 0.000 0.624 278 A CB -0.808 18.293 19.000 0.168 0.000 0.822 278 A HN 0.618 nan 8.150 nan 0.000 0.444 279 E N -1.436 118.855 120.200 0.152 0.000 2.028 279 E HA -0.187 -6.994 4.350 -18.595 0.000 0.191 279 E C 1.842 178.440 176.600 -0.003 0.000 0.988 279 E CA 1.242 57.709 56.400 0.113 0.000 0.799 279 E CB -0.312 29.504 29.700 0.193 0.000 0.755 279 E HN 0.525 nan 8.360 nan 0.000 0.447 280 F N 0.407 120.194 119.950 -0.271 0.000 2.120 280 F HA -0.202 -6.832 4.527 -18.596 0.000 0.300 280 F C 1.545 177.021 175.800 -0.540 0.000 1.095 280 F CA 1.569 59.151 58.000 -0.696 0.000 1.249 280 F CB -0.288 38.147 39.000 -0.942 0.000 0.995 280 F HN 0.036 nan 8.300 nan 0.000 0.480 281 F N 0.096 119.929 119.950 -0.195 0.000 2.811 281 F HA 0.048 -6.582 4.527 -18.595 0.000 0.301 281 F C 1.932 177.601 175.800 -0.218 0.000 1.151 281 F CA 0.166 58.021 58.000 -0.241 0.000 1.412 281 F CB -0.205 38.768 39.000 -0.044 0.000 1.113 281 F HN 0.003 nan 8.300 nan 0.000 0.579 282 E N 0.437 120.591 120.200 -0.076 0.000 2.400 282 E HA 0.101 -6.706 4.350 -18.595 0.000 0.195 282 E C 0.659 177.148 176.600 -0.185 0.000 1.012 282 E CA 0.241 56.588 56.400 -0.088 0.000 0.875 282 E CB 0.413 30.092 29.700 -0.034 0.000 0.859 282 E HN 0.370 nan 8.360 nan 0.000 0.498 283 I N 3.575 123.951 120.570 -0.323 0.000 2.452 283 I HA 0.086 -6.901 4.170 -18.595 0.000 0.287 283 I C -2.172 173.650 176.117 -0.492 0.000 1.079 283 I CA -1.915 59.156 61.300 -0.381 0.000 1.387 283 I CB 0.238 37.963 38.000 -0.457 0.000 1.404 283 I HN -0.287 nan 8.210 nan 0.000 0.522 284 P HA 0.016 nan 4.420 nan 0.000 0.265 284 P C 0.335 177.188 177.300 -0.744 0.000 1.193 284 P CA -0.157 62.502 63.100 -0.734 0.000 0.765 284 P CB 0.615 31.609 31.700 -1.176 0.000 0.823 285 M N 3.007 122.277 119.600 -0.550 0.000 2.288 285 M HA -0.001 -6.678 4.480 -18.595 0.000 0.266 285 M C 0.416 176.401 176.300 -0.525 0.000 1.072 285 M CA 0.970 55.915 55.300 -0.592 0.000 1.132 285 M CB -1.060 31.174 32.600 -0.611 0.000 1.386 285 M HN 0.351 nan 8.290 nan 0.000 0.432 286 N N -0.206 118.291 118.700 -0.338 0.000 2.727 286 N HA -0.225 -6.642 4.740 -18.595 0.000 0.249 286 N C -0.981 174.532 175.510 0.004 0.000 1.048 286 N CA 0.368 53.365 53.050 -0.088 0.000 0.714 286 N CB -1.661 36.879 38.487 0.088 0.000 0.959 286 N HN 0.443 nan 8.380 nan 0.000 0.544 287 F N -0.726 119.229 119.950 0.008 0.000 2.444 287 F HA 0.245 -6.385 4.527 -18.596 0.000 0.331 287 F C 1.324 177.155 175.800 0.052 0.000 1.167 287 F CA -0.804 57.214 58.000 0.029 0.000 1.262 287 F CB 0.640 39.652 39.000 0.019 0.000 1.196 287 F HN -0.222 nan 8.300 nan 0.000 0.583 288 V N 1.500 121.600 119.914 0.309 0.000 2.509 288 V HA 0.046 -6.991 4.120 -18.595 0.000 0.284 288 V C -0.095 176.091 176.094 0.153 0.000 1.047 288 V CA -0.863 61.561 62.300 0.206 0.000 0.952 288 V CB 1.337 33.304 31.823 0.239 0.000 0.988 288 V HN 0.544 nan 8.190 nan 0.000 0.469 289 D N 5.860 126.331 120.400 0.117 0.000 2.434 289 D HA 0.097 -6.420 4.640 -18.595 0.000 0.252 289 D C -1.491 174.864 176.300 0.091 0.000 1.185 289 D CA -1.572 52.478 54.000 0.082 0.000 0.886 289 D CB 1.853 42.688 40.800 0.059 0.000 1.148 289 D HN 0.223 nan 8.370 nan 0.000 0.483 290 P HA -0.183 nan 4.420 nan 0.000 0.217 290 P C 0.783 178.137 177.300 0.089 0.000 1.151 290 P CA 1.595 64.745 63.100 0.082 0.000 0.849 290 P CB 0.191 31.910 31.700 0.032 0.000 0.787 291 K N -0.671 119.760 120.400 0.052 0.000 2.442 291 K HA -0.101 -6.938 4.320 -18.595 0.000 0.198 291 K C 1.805 178.412 176.600 0.012 0.000 1.042 291 K CA 0.556 56.861 56.287 0.031 0.000 0.958 291 K CB -0.220 32.291 32.500 0.018 0.000 0.766 291 K HN 0.153 nan 8.250 nan 0.000 0.474 292 E N 0.279 120.481 120.200 0.003 0.000 2.130 292 E HA -0.158 -6.965 4.350 -18.595 0.000 0.196 292 E C -0.092 176.348 176.600 -0.268 0.000 0.998 292 E CA 1.300 57.621 56.400 -0.131 0.000 0.806 292 E CB -0.053 29.538 29.700 -0.182 0.000 0.738 292 E HN 0.328 nan 8.360 nan 0.000 0.459 293 Y N 0.380 120.675 120.300 -0.008 0.000 2.385 293 Y HA 0.190 -6.415 4.550 -18.592 0.000 0.341 293 Y C 0.064 175.927 175.900 -0.063 0.000 0.965 293 Y CA -0.739 57.335 58.100 -0.044 0.000 1.180 293 Y CB 1.040 39.440 38.460 -0.101 0.000 1.139 293 Y HN -0.258 nan 8.280 nan 0.000 0.502 294 D N 4.742 125.175 120.400 0.056 0.000 2.772 294 D HA 0.340 -6.177 4.640 -18.595 0.000 0.273 294 D C -0.952 175.355 176.300 0.013 0.000 1.233 294 D CA 0.085 54.097 54.000 0.021 0.000 0.984 294 D CB -0.288 40.514 40.800 0.003 0.000 1.000 294 D HN 0.428 nan 8.370 nan 0.000 0.514 295 I N 2.248 122.815 120.570 -0.005 0.000 2.439 295 I HA 0.305 -6.682 4.170 -18.595 0.000 0.283 295 I C -2.126 173.962 176.117 -0.049 0.000 1.023 295 I CA -2.258 59.025 61.300 -0.027 0.000 1.100 295 I CB 2.063 40.029 38.000 -0.056 0.000 1.238 295 I HN -0.034 nan 8.210 nan 0.000 0.445 296 P HA 0.094 nan 4.420 nan 0.000 0.261 296 P C 0.918 178.192 177.300 -0.042 0.000 1.183 296 P CA 0.782 63.863 63.100 -0.032 0.000 0.761 296 P CB 0.604 32.293 31.700 -0.018 0.000 0.785 297 G N 2.314 111.085 108.800 -0.049 0.000 2.217 297 G HA2 -0.318 -7.515 3.960 -18.595 0.000 0.246 297 G HA3 -0.318 -7.515 3.960 -18.595 0.000 0.246 297 G C 0.759 175.609 174.900 -0.083 0.000 0.990 297 G CA 0.192 45.261 45.100 -0.052 0.000 0.627 297 G HN 0.535 nan 8.290 nan 0.000 0.522 298 L N 1.706 122.852 121.223 -0.128 0.000 2.131 298 L HA 0.031 -6.786 4.340 -18.595 0.000 0.210 298 L C 3.141 179.904 176.870 -0.179 0.000 1.092 298 L CA 2.688 57.390 54.840 -0.230 0.000 0.759 298 L CB -0.261 41.595 42.059 -0.339 0.000 0.903 298 L HN 0.819 nan 8.230 nan 0.000 0.435 299 V N -2.909 116.935 119.914 -0.117 0.000 2.469 299 V HA -0.284 -7.322 4.120 -18.595 0.000 0.251 299 V C 2.422 178.469 176.094 -0.078 0.000 1.064 299 V CA 1.816 64.063 62.300 -0.089 0.000 1.066 299 V CB -1.105 30.678 31.823 -0.065 0.000 0.667 299 V HN 0.418 nan 8.190 nan 0.000 0.461 300 R N 0.254 120.713 120.500 -0.069 0.000 2.280 300 R HA 0.109 -6.708 4.340 -18.595 0.000 0.207 300 R C 1.996 178.267 176.300 -0.049 0.000 1.043 300 R CA 0.583 56.648 56.100 -0.057 0.000 1.006 300 R CB -0.116 30.157 30.300 -0.045 0.000 0.885 300 R HN 0.512 nan 8.270 nan 0.000 0.467 301 K N -0.170 120.209 120.400 -0.036 0.000 2.353 301 K HA 0.133 -6.704 4.320 -18.595 0.000 0.195 301 K C -0.180 176.446 176.600 0.042 0.000 1.031 301 K CA 0.188 56.493 56.287 0.030 0.000 1.079 301 K CB 0.576 33.154 32.500 0.131 0.000 0.857 301 K HN 0.088 nan 8.250 nan 0.000 0.535 302 N N 1.123 119.814 118.700 -0.016 0.000 2.354 302 N HA 0.137 -6.280 4.740 -18.595 0.000 0.287 302 N C 0.337 175.784 175.510 -0.104 0.000 1.016 302 N CA -0.199 52.837 53.050 -0.024 0.000 0.871 302 N CB 2.227 40.706 38.487 -0.014 0.000 1.299 302 N HN -0.045 nan 8.380 nan 0.000 0.482 303 R N 1.765 122.168 120.500 -0.161 0.000 2.115 303 R HA -0.015 -6.832 4.340 -18.595 0.000 0.230 303 R C -0.409 175.510 176.300 -0.635 0.000 1.111 303 R CA 1.374 57.233 56.100 -0.402 0.000 0.976 303 R CB 0.230 30.267 30.300 -0.438 0.000 0.870 303 R HN 0.524 nan 8.270 nan 0.000 0.445 304 Y N -1.118 119.152 120.300 -0.050 0.000 2.346 304 Y HA 0.173 -6.433 4.550 -18.594 0.000 0.332 304 Y C 0.671 176.529 175.900 -0.070 0.000 0.985 304 Y CA -0.862 57.203 58.100 -0.058 0.000 1.112 304 Y CB 2.224 40.645 38.460 -0.066 0.000 1.170 304 Y HN -0.345 nan 8.280 nan 0.000 0.447 305 K N -0.626 119.807 120.400 0.055 0.000 2.280 305 K HA -0.093 -6.930 4.320 -18.595 0.000 0.202 305 K C 1.479 178.070 176.600 -0.015 0.000 1.047 305 K CA 1.708 57.998 56.287 0.004 0.000 0.942 305 K CB -0.488 32.008 32.500 -0.008 0.000 0.739 305 K HN 0.907 nan 8.250 nan 0.000 0.457 306 T N -2.346 112.183 114.554 -0.042 0.000 3.054 306 T HA 0.293 -6.514 4.350 -18.595 0.000 0.255 306 T C 0.405 174.924 174.700 -0.301 0.000 1.035 306 T CA -0.312 61.694 62.100 -0.157 0.000 0.941 306 T CB 0.059 68.801 68.868 -0.210 0.000 1.026 306 T HN 0.041 nan 8.240 nan 0.000 0.533 307 I N 2.779 123.249 120.570 -0.165 0.000 2.388 307 I HA 0.522 -6.466 4.170 -18.595 0.000 0.281 307 I C -0.529 175.590 176.117 0.004 0.000 1.046 307 I CA -1.090 60.118 61.300 -0.152 0.000 1.187 307 I CB 0.557 38.504 38.000 -0.088 0.000 1.351 307 I HN 0.262 nan 8.210 nan 0.000 0.472 308 L N 7.559 128.808 121.223 0.043 0.000 2.333 308 L HA 0.628 -6.189 4.340 -18.595 0.000 0.263 308 L C -2.340 174.605 176.870 0.126 0.000 1.014 308 L CA -1.792 53.099 54.840 0.085 0.000 0.820 308 L CB 2.767 44.903 42.059 0.128 0.000 1.352 308 L HN 0.281 nan 8.230 nan 0.000 0.421 309 P HA 0.141 nan 4.420 nan 0.000 0.280 309 P C -1.349 176.076 177.300 0.207 0.000 1.244 309 P CA -0.512 62.634 63.100 0.078 0.000 0.784 309 P CB 0.502 32.171 31.700 -0.051 0.000 0.913 310 N N 4.913 123.693 118.700 0.134 0.000 2.447 310 N HA 0.025 -6.392 4.740 -18.595 0.000 0.263 310 N C -1.520 174.070 175.510 0.133 0.000 1.226 310 N CA -0.869 52.267 53.050 0.143 0.000 0.906 310 N CB -0.527 38.010 38.487 0.085 0.000 1.060 310 N HN 0.319 nan 8.380 nan 0.000 0.468 311 P HA -0.206 nan 4.420 nan 0.000 0.216 311 P C 0.723 178.096 177.300 0.120 0.000 1.150 311 P CA 1.405 64.606 63.100 0.169 0.000 0.843 311 P CB 0.004 31.745 31.700 0.069 0.000 0.787 312 H N -2.193 116.909 119.070 0.054 0.000 2.524 312 H HA 0.120 -6.480 4.556 -18.593 0.000 0.282 312 H C 1.121 176.508 175.328 0.099 0.000 1.016 312 H CA 1.359 57.455 56.048 0.081 0.000 1.270 312 H CB -0.559 29.267 29.762 0.106 0.000 1.394 312 H HN 0.087 nan 8.280 nan 0.000 0.568 313 S N 0.174 115.544 115.700 -0.549 0.000 2.780 313 S HA 0.133 -6.554 4.470 -18.595 0.000 0.248 313 S C 0.669 175.225 174.600 -0.074 0.000 1.036 313 S CA -0.875 57.152 58.200 -0.288 0.000 1.061 313 S CB -0.017 62.887 63.200 -0.493 0.000 1.037 313 S HN 0.574 nan 8.310 nan 0.000 0.584 314 R N 1.060 121.520 120.500 -0.067 0.000 2.679 314 R HA 0.412 -6.405 4.340 -18.595 0.000 0.268 314 R C -0.737 175.471 176.300 -0.153 0.000 1.044 314 R CA -0.430 55.611 56.100 -0.098 0.000 1.105 314 R CB 0.198 30.496 30.300 -0.004 0.000 0.989 314 R HN 0.051 nan 8.270 nan 0.000 0.447 315 V N 3.456 123.145 119.914 -0.375 0.000 2.455 315 V HA 0.103 -6.934 4.120 -18.595 0.000 0.273 315 V C 0.068 176.049 176.094 -0.188 0.000 1.045 315 V CA -0.500 61.530 62.300 -0.450 0.000 0.976 315 V CB 0.786 32.250 31.823 -0.599 0.000 0.993 315 V HN 0.795 nan 8.190 nan 0.000 0.475 316 C N 6.425 125.706 119.300 -0.032 0.000 2.329 316 C HA 0.537 -6.160 4.460 -18.595 0.000 0.329 316 C C 0.263 175.263 174.990 0.017 0.000 1.275 316 C CA -0.927 58.097 59.018 0.010 0.000 1.726 316 C CB 0.529 28.313 27.740 0.074 0.000 2.291 316 C HN 0.729 nan 8.230 nan 0.000 0.514 317 L N 3.965 125.190 121.223 0.004 0.000 2.261 317 L HA 0.256 -6.561 4.340 -18.595 0.000 0.289 317 L C 1.441 178.339 176.870 0.046 0.000 1.059 317 L CA 0.113 54.964 54.840 0.018 0.000 0.816 317 L CB 0.869 42.927 42.059 -0.001 0.000 1.191 317 L HN 0.922 nan 8.230 nan 0.000 0.431 318 T N -2.342 112.247 114.554 0.059 0.000 3.100 318 T HA 0.004 -6.803 4.350 -18.595 0.000 0.253 318 T C 0.767 175.504 174.700 0.061 0.000 1.118 318 T CA -0.095 62.042 62.100 0.062 0.000 1.058 318 T CB 0.250 69.159 68.868 0.068 0.000 0.953 318 T HN 0.424 nan 8.240 nan 0.000 0.515 319 S N 2.095 117.834 115.700 0.064 0.000 2.500 319 S HA 0.553 -6.134 4.470 -18.595 0.000 0.301 319 S C -2.342 172.287 174.600 0.048 0.000 1.092 319 S CA -1.533 56.703 58.200 0.060 0.000 1.030 319 S CB 2.073 65.320 63.200 0.077 0.000 1.031 319 S HN 0.034 nan 8.310 nan 0.000 0.483 320 P HA 0.328 nan 4.420 nan 0.000 0.261 320 P C -0.670 176.651 177.300 0.034 0.000 1.268 320 P CA 0.289 63.410 63.100 0.034 0.000 0.833 320 P CB -0.003 31.712 31.700 0.025 0.000 1.231 321 D N 0.675 121.098 120.400 0.038 0.000 2.472 321 D HA 0.141 -6.376 4.640 -18.595 0.000 0.248 321 D C -1.855 174.471 176.300 0.043 0.000 1.271 321 D CA -1.838 52.185 54.000 0.037 0.000 0.888 321 D CB 1.239 42.059 40.800 0.033 0.000 1.337 321 D HN -0.100 nan 8.370 nan 0.000 0.526 322 P HA -0.057 nan 4.420 nan 0.000 0.221 322 P C 0.294 177.625 177.300 0.052 0.000 1.145 322 P CA 0.767 63.897 63.100 0.051 0.000 0.795 322 P CB 0.580 32.309 31.700 0.049 0.000 0.775 323 D N -0.651 119.776 120.400 0.045 0.000 2.339 323 D HA 0.026 -6.491 4.640 -18.595 0.000 0.217 323 D C 0.086 176.413 176.300 0.044 0.000 1.050 323 D CA 0.460 54.486 54.000 0.043 0.000 0.856 323 D CB -0.165 40.656 40.800 0.035 0.000 0.922 323 D HN 0.222 nan 8.370 nan 0.000 0.518 324 D N 0.118 120.547 120.400 0.047 0.000 2.329 324 D HA 0.174 -6.344 4.640 -18.595 0.000 0.232 324 D C -1.723 174.615 176.300 0.062 0.000 1.088 324 D CA -2.182 51.846 54.000 0.046 0.000 0.835 324 D CB 2.237 43.060 40.800 0.039 0.000 1.078 324 D HN -0.249 nan 8.370 nan 0.000 0.495 325 P HA -0.150 nan 4.420 nan 0.000 0.215 325 P C 1.417 178.779 177.300 0.103 0.000 1.157 325 P CA 0.479 63.635 63.100 0.092 0.000 0.874 325 P CB 0.204 31.949 31.700 0.075 0.000 0.790 326 L N -0.641 120.619 121.223 0.062 0.000 2.027 326 L HA -0.115 -6.932 4.340 -18.595 0.000 0.206 326 L C 2.174 179.097 176.870 0.088 0.000 1.074 326 L CA 2.020 56.893 54.840 0.056 0.000 0.745 326 L CB -1.322 40.747 42.059 0.017 0.000 0.898 326 L HN -0.145 nan 8.230 nan 0.000 0.433 327 S N -0.674 115.066 115.700 0.066 0.000 2.400 327 S HA -0.170 -6.857 4.470 -18.595 0.000 0.232 327 S C 1.928 176.568 174.600 0.068 0.000 1.025 327 S CA 1.354 59.589 58.200 0.058 0.000 0.993 327 S CB -0.578 62.649 63.200 0.045 0.000 0.808 327 S HN 0.761 nan 8.310 nan 0.000 0.478 328 S N -0.259 115.492 115.700 0.086 0.000 2.562 328 S HA 0.087 -6.601 4.470 -18.595 0.000 0.221 328 S C 0.264 174.914 174.600 0.084 0.000 0.975 328 S CA -0.431 57.816 58.200 0.078 0.000 0.918 328 S CB -0.427 62.824 63.200 0.085 0.000 0.772 328 S HN 0.492 nan 8.310 nan 0.000 0.531 329 Y N 1.463 121.754 120.300 -0.015 0.000 2.316 329 Y HA 0.653 -5.955 4.550 -18.598 0.000 0.331 329 Y C -0.421 175.432 175.900 -0.078 0.000 1.083 329 Y CA -1.103 56.967 58.100 -0.050 0.000 1.206 329 Y CB 0.631 39.049 38.460 -0.069 0.000 1.195 329 Y HN 0.293 nan 8.280 nan 0.000 0.497 330 I N 5.794 125.879 120.570 -0.808 0.000 2.802 330 I HA 0.289 -6.698 4.170 -18.595 0.000 0.298 330 I C -1.264 174.236 176.117 -1.029 0.000 1.176 330 I CA -0.913 59.950 61.300 -0.729 0.000 1.025 330 I CB 1.678 39.465 38.000 -0.354 0.000 1.243 330 I HN 0.660 nan 8.210 nan 0.000 0.424 331 N N 5.981 124.281 118.700 -0.667 0.000 2.605 331 N HA 0.532 -5.885 4.740 -18.595 0.000 0.258 331 N C -1.280 174.062 175.510 -0.279 0.000 1.156 331 N CA 0.246 53.041 53.050 -0.424 0.000 1.008 331 N CB 0.186 38.585 38.487 -0.147 0.000 1.354 331 N HN 0.693 nan 8.380 nan 0.000 0.509 332 A N 2.972 125.608 122.820 -0.306 0.000 2.594 332 A HA 0.575 -6.262 4.320 -18.595 0.000 0.296 332 A C -1.308 176.119 177.584 -0.260 0.000 1.061 332 A CA -0.916 50.976 52.037 -0.243 0.000 0.689 332 A CB 0.983 19.819 19.000 -0.274 0.000 1.280 332 A HN 0.593 nan 8.150 nan 0.000 0.406 333 N N 0.020 118.596 118.700 -0.207 0.000 2.249 333 N HA 0.556 -5.861 4.740 -18.595 0.000 0.296 333 N C -1.455 173.953 175.510 -0.170 0.000 1.051 333 N CA -0.461 52.470 53.050 -0.199 0.000 0.815 333 N CB 1.228 39.659 38.487 -0.095 0.000 1.487 333 N HN 0.600 nan 8.380 nan 0.000 0.475 334 Y N 1.336 121.613 120.300 -0.040 0.000 2.610 334 Y HA 0.135 -6.471 4.550 -18.593 0.000 0.332 334 Y C 0.314 176.226 175.900 0.020 0.000 1.201 334 Y CA -0.088 58.008 58.100 -0.006 0.000 1.465 334 Y CB 0.422 38.869 38.460 -0.021 0.000 1.283 334 Y HN 0.205 nan 8.280 nan 0.000 0.563 335 I N 4.278 124.990 120.570 0.237 0.000 2.406 335 I HA 0.304 -6.683 4.170 -18.595 0.000 0.290 335 I C 0.036 176.293 176.117 0.232 0.000 0.999 335 I CA -1.231 60.197 61.300 0.212 0.000 1.124 335 I CB 1.522 39.659 38.000 0.229 0.000 1.289 335 I HN 0.602 nan 8.210 nan 0.000 0.441 336 R N 2.990 123.592 120.500 0.170 0.000 2.570 336 R HA 0.332 -6.485 4.340 -18.595 0.000 0.277 336 R C 0.796 177.221 176.300 0.208 0.000 1.039 336 R CA 0.086 56.270 56.100 0.139 0.000 1.065 336 R CB 0.617 30.970 30.300 0.089 0.000 0.964 336 R HN 0.862 nan 8.270 nan 0.000 0.428 337 G N 1.426 110.338 108.800 0.187 0.000 2.543 337 G HA2 0.027 -7.170 3.960 -18.595 0.000 0.267 337 G HA3 0.027 -7.170 3.960 -18.595 0.000 0.267 337 G C -1.031 173.974 174.900 0.174 0.000 1.406 337 G CA -0.539 44.718 45.100 0.262 0.000 1.048 337 G HN 0.606 nan 8.290 nan 0.000 0.548 338 Y N 0.371 120.724 120.300 0.088 0.000 2.810 338 Y HA 0.273 -6.334 4.550 -18.596 0.000 0.332 338 Y C 1.442 177.358 175.900 0.027 0.000 1.243 338 Y CA 1.204 59.330 58.100 0.044 0.000 1.537 338 Y CB 0.349 38.824 38.460 0.025 0.000 1.265 338 Y HN 1.248 nan 8.280 nan 0.000 0.572 339 G N 3.123 111.447 108.800 -0.794 0.000 2.166 339 G HA2 -0.127 -7.324 3.960 -18.595 0.000 0.260 339 G HA3 -0.127 -7.324 3.960 -18.595 0.000 0.260 339 G C 1.044 175.800 174.900 -0.241 0.000 0.986 339 G CA 0.864 45.599 45.100 -0.608 0.000 0.683 339 G HN 2.221 nan 8.290 nan 0.000 0.527 340 G N -0.790 107.929 108.800 -0.135 0.000 2.141 340 G HA2 -0.228 -7.425 3.960 -18.595 0.000 0.242 340 G HA3 -0.228 -7.425 3.960 -18.595 0.000 0.242 340 G C 0.121 175.008 174.900 -0.021 0.000 0.982 340 G CA 1.207 46.276 45.100 -0.051 0.000 0.662 340 G HN 1.564 nan 8.290 nan 0.000 0.527 341 E N 0.961 121.150 120.200 -0.017 0.000 2.558 341 E HA 0.154 -6.653 4.350 -18.595 0.000 0.255 341 E C 0.361 176.964 176.600 0.005 0.000 0.968 341 E CA -0.106 56.293 56.400 -0.002 0.000 0.939 341 E CB 0.329 30.035 29.700 0.010 0.000 0.921 341 E HN 0.328 nan 8.360 nan 0.000 0.477 342 E N 3.814 124.008 120.200 -0.010 0.000 2.392 342 E HA -0.043 -6.850 4.350 -18.595 0.000 0.264 342 E C -0.020 176.562 176.600 -0.031 0.000 1.024 342 E CA 0.225 56.612 56.400 -0.021 0.000 0.903 342 E CB 0.688 30.355 29.700 -0.055 0.000 0.963 342 E HN 0.528 nan 8.360 nan 0.000 0.432 343 K N 0.360 120.756 120.400 -0.008 0.000 3.069 343 K HA -0.188 -7.025 4.320 -18.595 0.000 0.267 343 K C 1.016 177.615 176.600 -0.002 0.000 1.082 343 K CA 0.283 56.580 56.287 0.016 0.000 0.782 343 K CB -1.888 30.541 32.500 -0.118 0.000 1.230 343 K HN 0.243 nan 8.250 nan 0.000 0.488 344 V N -0.728 119.157 119.914 -0.048 0.000 2.343 344 V HA -0.191 -7.228 4.120 -18.595 0.000 0.247 344 V C 1.142 176.957 176.094 -0.465 0.000 1.051 344 V CA 1.663 63.788 62.300 -0.292 0.000 1.036 344 V CB -0.397 31.195 31.823 -0.384 0.000 0.654 344 V HN 0.287 nan 8.190 nan 0.000 0.451 345 Y N -2.257 118.100 120.300 0.094 0.000 2.630 345 Y HA 0.699 -5.909 4.550 -18.597 0.000 0.337 345 Y C -0.230 175.725 175.900 0.092 0.000 1.051 345 Y CA -1.183 56.972 58.100 0.091 0.000 1.121 345 Y CB 1.541 40.059 38.460 0.096 0.000 1.299 345 Y HN -0.162 nan 8.280 nan 0.000 0.498 346 I N 1.713 122.416 120.570 0.221 0.000 2.418 346 I HA 0.593 -6.394 4.170 -18.595 0.000 0.287 346 I C -0.668 175.494 176.117 0.075 0.000 1.008 346 I CA -0.850 60.499 61.300 0.081 0.000 1.104 346 I CB 1.564 39.542 38.000 -0.037 0.000 1.264 346 I HN 0.709 nan 8.210 nan 0.000 0.438 347 A N 4.575 127.418 122.820 0.038 0.000 2.274 347 A HA 0.790 -6.047 4.320 -18.595 0.000 0.309 347 A C -0.250 177.328 177.584 -0.010 0.000 1.226 347 A CA -0.264 51.789 52.037 0.027 0.000 0.853 347 A CB 1.206 20.223 19.000 0.028 0.000 1.146 347 A HN 0.639 nan 8.150 nan 0.000 0.518 348 T N 0.847 115.410 114.554 0.015 0.000 2.843 348 T HA 0.459 -6.348 4.350 -18.595 0.000 0.302 348 T C -0.601 174.100 174.700 0.001 0.000 1.232 348 T CA -0.561 61.529 62.100 -0.017 0.000 1.009 348 T CB 1.189 70.040 68.868 -0.028 0.000 1.254 348 T HN 0.910 nan 8.240 nan 0.000 0.504 349 Q N 1.317 121.088 119.800 -0.048 0.000 2.417 349 Q HA 0.516 -6.302 4.340 -18.595 0.000 0.241 349 Q C 0.584 176.460 176.000 -0.206 0.000 1.008 349 Q CA -0.623 55.150 55.803 -0.052 0.000 0.901 349 Q CB 0.146 28.864 28.738 -0.032 0.000 1.259 349 Q HN 0.757 nan 8.270 nan 0.000 0.489 350 G N 2.306 110.989 108.800 -0.194 0.000 2.313 350 G HA2 0.245 -6.952 3.960 -18.595 0.000 0.250 350 G HA3 0.245 -6.952 3.960 -18.595 0.000 0.250 350 G C -2.322 172.297 174.900 -0.467 0.000 1.281 350 G CA -0.939 43.892 45.100 -0.448 0.000 0.917 350 G HN 0.495 nan 8.290 nan 0.000 0.501 351 P HA 0.039 nan 4.420 nan 0.000 0.264 351 P C 0.378 177.492 177.300 -0.309 0.000 1.179 351 P CA 0.419 63.178 63.100 -0.567 0.000 0.763 351 P CB 0.489 31.664 31.700 -0.876 0.000 0.806 352 I N -0.443 119.990 120.570 -0.228 0.000 2.982 352 I HA 0.331 -6.656 4.170 -18.595 0.000 0.312 352 I C 1.385 177.425 176.117 -0.128 0.000 1.041 352 I CA -1.129 60.076 61.300 -0.158 0.000 1.053 352 I CB 0.816 38.732 38.000 -0.141 0.000 1.248 352 I HN -0.001 nan 8.210 nan 0.000 0.471 353 V N 2.046 121.903 119.914 -0.095 0.000 2.250 353 V HA -0.299 -7.336 4.120 -18.595 0.000 0.250 353 V C 2.553 178.610 176.094 -0.060 0.000 1.060 353 V CA 2.979 65.240 62.300 -0.066 0.000 1.030 353 V CB -0.946 30.847 31.823 -0.050 0.000 0.643 353 V HN 1.025 nan 8.190 nan 0.000 0.445 354 S N -0.488 115.175 115.700 -0.062 0.000 2.603 354 S HA -0.080 -6.767 4.470 -18.595 0.000 0.229 354 S C 1.462 176.027 174.600 -0.058 0.000 0.972 354 S CA 1.017 59.188 58.200 -0.048 0.000 0.935 354 S CB -0.348 62.827 63.200 -0.041 0.000 0.769 354 S HN 0.800 nan 8.310 nan 0.000 0.536 355 T N -2.516 111.983 114.554 -0.092 0.000 3.084 355 T HA 0.357 -6.450 4.350 -18.595 0.000 0.270 355 T C 1.300 175.911 174.700 -0.148 0.000 1.008 355 T CA -0.024 62.012 62.100 -0.107 0.000 0.900 355 T CB -0.049 68.745 68.868 -0.122 0.000 1.084 355 T HN 0.119 nan 8.240 nan 0.000 0.538 356 V N 1.967 121.783 119.914 -0.165 0.000 2.295 356 V HA -0.060 -7.097 4.120 -18.595 0.000 0.246 356 V C 3.204 179.163 176.094 -0.225 0.000 1.049 356 V CA 2.123 64.297 62.300 -0.210 0.000 1.024 356 V CB -1.266 30.471 31.823 -0.144 0.000 0.648 356 V HN 0.689 nan 8.190 nan 0.000 0.447 357 A N 0.035 122.681 122.820 -0.289 0.000 1.902 357 A HA -0.258 -7.095 4.320 -18.595 0.000 0.217 357 A C 1.947 179.506 177.584 -0.042 0.000 1.181 357 A CA 2.047 53.935 52.037 -0.248 0.000 0.623 357 A CB -0.665 18.271 19.000 -0.107 0.000 0.818 357 A HN 0.575 nan 8.150 nan 0.000 0.443 358 D N -0.862 119.508 120.400 -0.051 0.000 2.104 358 D HA -0.170 -6.687 4.640 -18.595 0.000 0.194 358 D C 1.613 177.877 176.300 -0.059 0.000 0.994 358 D CA 1.447 55.424 54.000 -0.039 0.000 0.830 358 D CB -0.597 40.171 40.800 -0.053 0.000 0.959 358 D HN 0.513 nan 8.370 nan 0.000 0.452 359 F N -0.048 119.728 119.950 -0.289 0.000 2.126 359 F HA -0.172 -6.824 4.527 -18.631 0.000 0.299 359 F C 2.034 177.619 175.800 -0.358 0.000 1.096 359 F CA 1.462 59.203 58.000 -0.431 0.000 1.255 359 F CB -0.449 38.121 39.000 -0.717 0.000 0.997 359 F HN -0.034 nan 8.300 nan 0.000 0.479 360 W N 0.525 121.790 121.300 -0.058 0.000 2.388 360 W HA -0.045 -6.591 4.660 -18.677 0.000 0.294 360 W C 2.683 179.178 176.519 -0.040 0.000 1.212 360 W CA 0.914 58.228 57.345 -0.050 0.000 1.271 360 W CB -0.440 29.062 29.460 0.070 0.000 1.126 360 W HN -0.194 nan 8.180 nan 0.000 0.535 361 R N 0.060 120.663 120.500 0.171 0.000 2.103 361 R HA -0.249 -7.066 4.340 -18.595 0.000 0.242 361 R C 2.186 178.533 176.300 0.079 0.000 1.142 361 R CA 2.083 58.257 56.100 0.124 0.000 0.960 361 R CB -0.714 29.623 30.300 0.061 0.000 0.858 361 R HN 0.295 nan 8.270 nan 0.000 0.439 362 M N 0.310 119.865 119.600 -0.076 0.000 2.132 362 M HA -0.143 -6.820 4.480 -18.595 0.000 0.263 362 M C 1.943 178.159 176.300 -0.139 0.000 1.065 362 M CA 1.521 56.732 55.300 -0.149 0.000 1.122 362 M CB 0.113 32.536 32.600 -0.296 0.000 1.365 362 M HN -0.042 nan 8.290 nan 0.000 0.411 363 V N -0.007 119.779 119.914 -0.213 0.000 2.332 363 V HA -0.308 -7.346 4.120 -18.595 0.000 0.248 363 V C 2.133 178.257 176.094 0.050 0.000 1.055 363 V CA 2.174 64.403 62.300 -0.118 0.000 1.038 363 V CB -1.091 30.697 31.823 -0.059 0.000 0.651 363 V HN 0.769 nan 8.190 nan 0.000 0.450 364 W N 0.777 122.066 121.300 -0.019 0.000 2.408 364 W HA -0.211 -6.698 4.660 -18.578 0.000 0.311 364 W C 2.567 179.007 176.519 -0.131 0.000 1.190 364 W CA 2.005 59.314 57.345 -0.060 0.000 1.321 364 W CB -0.390 29.063 29.460 -0.012 0.000 1.143 364 W HN 0.367 nan 8.180 nan 0.000 0.501 365 Q N 0.365 120.234 119.800 0.115 0.000 2.133 365 Q HA -0.252 -7.069 4.340 -18.595 0.000 0.208 365 Q C 1.613 177.620 176.000 0.011 0.000 0.991 365 Q CA 2.297 58.133 55.803 0.055 0.000 0.867 365 Q CB -0.324 28.473 28.738 0.098 0.000 0.911 365 Q HN 0.122 nan 8.270 nan 0.000 0.417 366 E N -0.484 119.724 120.200 0.012 0.000 2.489 366 E HA -0.050 -6.857 4.350 -18.595 0.000 0.193 366 E C -0.327 176.360 176.600 0.146 0.000 1.057 366 E CA 0.233 56.688 56.400 0.093 0.000 0.866 366 E CB 0.078 29.819 29.700 0.067 0.000 0.916 366 E HN 0.494 nan 8.360 nan 0.000 0.500 367 H N 0.180 119.150 119.070 -0.166 0.000 2.776 367 H HA -0.123 -6.720 4.556 -18.588 0.000 0.300 367 H C -0.318 174.955 175.328 -0.091 0.000 1.161 367 H CA 0.874 56.806 56.048 -0.192 0.000 1.147 367 H CB -2.214 27.439 29.762 -0.183 0.000 1.366 367 H HN 0.024 nan 8.280 nan 0.000 0.397 368 T N 2.957 117.531 114.554 0.033 0.000 2.822 368 T HA 0.022 -6.785 4.350 -18.595 0.000 0.288 368 T C -0.687 174.053 174.700 0.066 0.000 0.991 368 T CA -0.420 61.703 62.100 0.040 0.000 1.176 368 T CB 1.182 70.052 68.868 0.004 0.000 0.951 368 T HN 0.388 nan 8.240 nan 0.000 0.526 369 P HA 0.280 nan 4.420 nan 0.000 0.245 369 P C -0.028 177.345 177.300 0.122 0.000 1.199 369 P CA 0.376 63.529 63.100 0.088 0.000 0.807 369 P CB 0.575 32.315 31.700 0.066 0.000 1.002 370 I N -0.037 120.609 120.570 0.127 0.000 2.644 370 I HA 0.352 -6.635 4.170 -18.595 0.000 0.291 370 I C -0.554 175.653 176.117 0.151 0.000 1.180 370 I CA -0.903 60.498 61.300 0.167 0.000 1.040 370 I CB 2.834 40.929 38.000 0.158 0.000 1.255 370 I HN -0.311 nan 8.210 nan 0.000 0.422 371 I N 6.110 126.789 120.570 0.181 0.000 2.404 371 I HA 0.466 -6.521 4.170 -18.595 0.000 0.293 371 I C -0.675 175.431 176.117 -0.018 0.000 0.992 371 I CA -0.972 60.410 61.300 0.137 0.000 1.149 371 I CB 2.097 40.290 38.000 0.321 0.000 1.315 371 I HN 0.145 nan 8.210 nan 0.000 0.446 372 V N 6.929 126.742 119.914 -0.169 0.000 2.384 372 V HA 0.452 -6.586 4.120 -18.595 0.000 0.287 372 V C -0.197 175.597 176.094 -0.500 0.000 1.020 372 V CA -0.534 61.536 62.300 -0.383 0.000 0.850 372 V CB 1.498 32.880 31.823 -0.734 0.000 0.987 372 V HN 0.729 nan 8.190 nan 0.000 0.436 373 M N 6.919 126.228 119.600 -0.484 0.000 2.190 373 M HA 0.664 -6.013 4.480 -18.595 0.000 0.312 373 M C -1.691 174.519 176.300 -0.150 0.000 0.990 373 M CA -0.382 54.544 55.300 -0.622 0.000 0.927 373 M CB 1.419 33.683 32.600 -0.559 0.000 1.571 373 M HN 0.578 nan 8.290 nan 0.000 0.427 374 I N 4.973 125.472 120.570 -0.117 0.000 2.555 374 I HA 0.370 -6.617 4.170 -18.595 0.000 0.275 374 I C -1.020 175.177 176.117 0.133 0.000 1.082 374 I CA -0.093 61.276 61.300 0.115 0.000 1.167 374 I CB 1.480 39.441 38.000 -0.064 0.000 1.312 374 I HN 0.661 nan 8.210 nan 0.000 0.493 375 T N 2.839 117.589 114.554 0.327 0.000 3.237 375 T HA 0.297 -6.510 4.350 -18.595 0.000 0.319 375 T C -0.235 174.729 174.700 0.441 0.000 1.037 375 T CA -0.797 61.497 62.100 0.322 0.000 1.048 375 T CB 1.262 70.318 68.868 0.314 0.000 1.081 375 T HN 0.215 nan 8.240 nan 0.000 0.455 376 N N 1.434 120.308 118.700 0.291 0.000 2.297 376 N HA 0.246 -6.171 4.740 -18.595 0.000 0.232 376 N C 1.513 177.176 175.510 0.255 0.000 1.311 376 N CA -0.498 52.679 53.050 0.212 0.000 0.897 376 N CB 0.430 39.013 38.487 0.160 0.000 1.137 376 N HN 0.510 nan 8.380 nan 0.000 0.449 377 I N 0.114 120.754 120.570 0.116 0.000 2.439 377 I HA -0.157 -7.145 4.170 -18.595 0.000 0.251 377 I C 1.722 177.943 176.117 0.174 0.000 1.139 377 I CA 0.888 62.265 61.300 0.129 0.000 1.438 377 I CB -0.294 37.682 38.000 -0.040 0.000 1.085 377 I HN 0.530 nan 8.210 nan 0.000 0.427 378 E N 1.644 121.917 120.200 0.123 0.000 2.526 378 E HA -0.028 -6.835 4.350 -18.595 0.000 0.198 378 E C 0.041 176.717 176.600 0.127 0.000 1.091 378 E CA 0.215 56.680 56.400 0.108 0.000 0.880 378 E CB -0.594 29.153 29.700 0.077 0.000 0.873 378 E HN 0.534 nan 8.360 nan 0.000 0.527 384 C N 1.046 120.369 119.300 0.039 0.000 3.247 384 C HA 0.736 -5.961 4.460 -18.595 0.000 0.375 384 C C -0.188 174.784 174.990 -0.031 0.000 1.102 384 C CA 0.282 59.305 59.018 0.008 0.000 1.227 384 C CB 1.189 28.973 27.740 0.073 0.000 1.586 384 C HN 1.045 nan 8.230 nan 0.000 0.544 385 T N 2.757 117.269 114.554 -0.070 0.000 2.910 385 T HA 0.227 -6.580 4.350 -18.595 0.000 0.293 385 T C -0.106 174.482 174.700 -0.187 0.000 1.015 385 T CA 0.169 62.205 62.100 -0.107 0.000 1.094 385 T CB 0.882 69.689 68.868 -0.102 0.000 0.968 385 T HN 0.731 nan 8.240 nan 0.000 0.521 386 E N 1.918 121.904 120.200 -0.357 0.000 1.932 386 E HA 0.093 -6.714 4.350 -18.595 0.000 0.275 386 E C 0.061 176.235 176.600 -0.710 0.000 1.159 386 E CA -0.318 55.577 56.400 -0.842 0.000 0.905 386 E CB 0.016 29.255 29.700 -0.768 0.000 1.059 386 E HN 0.771 nan 8.360 nan 0.000 0.400 387 Y N 2.737 122.712 120.300 -0.541 0.000 2.482 387 Y HA 0.230 -6.392 4.550 -18.619 0.000 0.270 387 Y C -0.207 175.852 175.900 0.265 0.000 1.152 387 Y CA -1.218 56.810 58.100 -0.119 0.000 1.292 387 Y CB -0.478 37.859 38.460 -0.205 0.000 1.070 387 Y HN 0.308 nan 8.280 nan 0.000 0.528 388 W N 1.886 123.151 121.300 -0.058 0.000 2.578 388 W HA 0.812 -5.689 4.660 -18.601 0.000 0.353 388 W C -2.918 173.626 176.519 0.042 0.000 1.088 388 W CA -3.053 54.364 57.345 0.120 0.000 1.235 388 W CB 0.207 29.595 29.460 -0.121 0.000 1.362 388 W HN -0.285 nan 8.180 nan 0.000 0.592 389 P HA 0.271 nan 4.420 nan 0.000 0.284 389 P C 0.622 178.004 177.300 0.138 0.000 1.258 389 P CA 0.241 63.375 63.100 0.057 0.000 0.824 389 P CB 1.242 32.961 31.700 0.032 0.000 1.038 390 E N 1.079 121.316 120.200 0.061 0.000 2.097 390 E HA -0.192 -6.999 4.350 -18.595 0.000 0.196 390 E C 1.636 178.299 176.600 0.105 0.000 1.000 390 E CA 2.750 59.213 56.400 0.104 0.000 0.804 390 E CB -1.044 28.688 29.700 0.054 0.000 0.740 390 E HN 0.756 nan 8.360 nan 0.000 0.454 391 E N -1.641 118.596 120.200 0.062 0.000 3.454 391 E HA 0.416 -6.392 4.350 -18.595 0.000 0.208 391 E C 1.002 177.613 176.600 0.018 0.000 1.153 391 E CA 0.588 57.014 56.400 0.044 0.000 1.553 391 E CB 0.453 30.167 29.700 0.024 0.000 1.423 391 E HN 0.415 nan 8.360 nan 0.000 0.662 392 Q N -0.386 119.406 119.800 -0.014 0.000 2.377 392 Q HA 0.652 -6.165 4.340 -18.595 0.000 0.279 392 Q C -2.123 173.817 176.000 -0.099 0.000 1.049 392 Q CA -0.587 55.183 55.803 -0.054 0.000 0.825 392 Q CB 2.627 31.332 28.738 -0.055 0.000 1.401 392 Q HN 0.537 nan 8.270 nan 0.000 0.404 393 V N 0.815 120.633 119.914 -0.160 0.000 3.167 393 V HA 0.877 -6.160 4.120 -18.595 0.000 0.293 393 V C -2.023 173.867 176.094 -0.340 0.000 1.379 393 V CA -0.094 62.048 62.300 -0.264 0.000 1.019 393 V CB 2.288 33.928 31.823 -0.306 0.000 1.115 393 V HN 0.911 nan 8.190 nan 0.000 0.442 394 A N 4.533 127.109 122.820 -0.407 0.000 2.342 394 A HA 0.937 -5.900 4.320 -18.595 0.000 0.323 394 A C -1.898 175.372 177.584 -0.523 0.000 1.125 394 A CA -0.365 51.454 52.037 -0.364 0.000 0.785 394 A CB 1.252 20.109 19.000 -0.237 0.000 1.221 394 A HN 0.897 nan 8.150 nan 0.000 0.463 395 Y N 0.859 121.067 120.300 -0.154 0.000 2.391 395 Y HA 0.360 4.963 4.550 0.090 0.000 0.341 395 Y C 0.043 175.881 175.900 -0.104 0.000 0.965 395 Y CA -0.703 57.347 58.100 -0.083 0.000 1.067 395 Y CB 1.739 40.195 38.460 -0.006 0.000 1.199 395 Y HN 0.854 nan 8.280 nan 0.000 0.450 396 D N 2.413 122.856 120.400 0.072 0.000 2.811 396 D HA -0.205 -6.722 4.640 -18.595 0.000 0.231 396 D C 1.279 177.514 176.300 -0.109 0.000 1.157 396 D CA 1.957 55.955 54.000 -0.004 0.000 0.716 396 D CB -1.117 39.699 40.800 0.026 0.000 1.077 396 D HN 1.138 nan 8.370 nan 0.000 0.428 397 G N -2.386 106.333 108.800 -0.136 0.000 2.175 397 G HA2 -0.258 -7.455 3.960 -18.595 0.000 0.244 397 G HA3 -0.258 -7.455 3.960 -18.595 0.000 0.244 397 G C 0.237 174.958 174.900 -0.300 0.000 0.982 397 G CA 0.137 45.119 45.100 -0.196 0.000 0.641 397 G HN 0.623 nan 8.290 nan 0.000 0.527 398 V N 0.656 120.377 119.914 -0.321 0.000 2.398 398 V HA 0.582 -6.455 4.120 -18.595 0.000 0.286 398 V C 0.264 176.203 176.094 -0.259 0.000 1.026 398 V CA -0.706 61.357 62.300 -0.395 0.000 0.868 398 V CB 1.761 33.304 31.823 -0.465 0.000 0.982 398 V HN 0.374 nan 8.190 nan 0.000 0.443 399 E N 4.061 124.133 120.200 -0.213 0.000 2.105 399 E HA 0.415 -6.392 4.350 -18.595 0.000 0.285 399 E C -0.890 175.607 176.600 -0.172 0.000 1.055 399 E CA -0.509 55.785 56.400 -0.178 0.000 0.843 399 E CB 0.678 30.304 29.700 -0.123 0.000 1.067 399 E HN 0.605 nan 8.360 nan 0.000 0.398 400 I N 4.491 124.911 120.570 -0.250 0.000 2.322 400 I HA 0.125 -6.862 4.170 -18.595 0.000 0.292 400 I C -0.170 175.862 176.117 -0.141 0.000 1.060 400 I CA 0.217 61.351 61.300 -0.276 0.000 1.309 400 I CB 1.405 39.071 38.000 -0.556 0.000 1.415 400 I HN 0.372 nan 8.210 nan 0.000 0.492 401 T N 5.854 120.367 114.554 -0.069 0.000 2.809 401 T HA 0.332 -6.475 4.350 -18.595 0.000 0.296 401 T C 0.006 174.714 174.700 0.014 0.000 1.015 401 T CA -0.526 61.561 62.100 -0.023 0.000 0.954 401 T CB 1.012 69.872 68.868 -0.013 0.000 0.950 401 T HN 0.129 nan 8.240 nan 0.000 0.450 402 V N 5.119 125.055 119.914 0.037 0.000 2.421 402 V HA 0.044 -6.994 4.120 -18.595 0.000 0.271 402 V C 1.257 177.376 176.094 0.041 0.000 1.031 402 V CA 0.362 62.693 62.300 0.051 0.000 1.032 402 V CB 0.457 32.334 31.823 0.089 0.000 1.009 402 V HN 0.909 nan 8.190 nan 0.000 0.477 403 Q N 2.441 122.261 119.800 0.034 0.000 2.402 403 Q HA 0.127 -6.690 4.340 -18.595 0.000 0.206 403 Q C 0.486 176.505 176.000 0.033 0.000 0.919 403 Q CA 0.278 56.100 55.803 0.031 0.000 0.923 403 Q CB 0.727 29.483 28.738 0.029 0.000 1.048 403 Q HN 0.475 nan 8.270 nan 0.000 0.515 404 K N -0.366 120.052 120.400 0.030 0.000 2.610 404 K HA 0.326 -6.511 4.320 -18.595 0.000 0.267 404 K C -2.135 174.476 176.600 0.019 0.000 0.943 404 K CA -0.508 55.798 56.287 0.032 0.000 0.862 404 K CB 1.890 34.406 32.500 0.027 0.000 1.376 404 K HN -0.074 nan 8.250 nan 0.000 0.412 405 V N 4.698 124.632 119.914 0.034 0.000 2.334 405 V HA 0.553 -6.484 4.120 -18.595 0.000 0.281 405 V C 0.102 176.185 176.094 -0.018 0.000 1.016 405 V CA -0.697 61.593 62.300 -0.017 0.000 0.832 405 V CB 1.128 32.957 31.823 0.011 0.000 0.999 405 V HN 0.750 nan 8.190 nan 0.000 0.439 406 I N 4.994 125.521 120.570 -0.070 0.000 2.297 406 I HA 0.366 -6.621 4.170 -18.595 0.000 0.291 406 I C 0.171 176.220 176.117 -0.114 0.000 1.033 406 I CA -0.351 60.940 61.300 -0.015 0.000 1.253 406 I CB 0.407 38.421 38.000 0.022 0.000 1.396 406 I HN 0.571 nan 8.210 nan 0.000 0.476 407 H N 4.994 124.053 119.070 -0.020 0.000 2.527 407 H HA 0.366 -6.234 4.556 -18.594 0.000 0.321 407 H C 0.210 175.459 175.328 -0.131 0.000 1.087 407 H CA -0.239 55.769 56.048 -0.067 0.000 1.337 407 H CB 1.590 31.316 29.762 -0.061 0.000 1.440 407 H HN 0.601 nan 8.280 nan 0.000 0.490 408 T N -1.354 113.097 114.554 -0.172 0.000 2.858 408 T HA 0.053 -6.754 4.350 -18.595 0.000 0.285 408 T C 1.160 175.709 174.700 -0.250 0.000 1.052 408 T CA -0.735 61.186 62.100 -0.298 0.000 1.009 408 T CB 2.157 70.623 68.868 -0.671 0.000 1.241 408 T HN 0.441 nan 8.240 nan 0.000 0.542 409 E N 0.040 120.109 120.200 -0.219 0.000 2.085 409 E HA -0.157 -6.964 4.350 -18.595 0.000 0.194 409 E C 0.947 177.463 176.600 -0.139 0.000 0.994 409 E CA 2.150 58.466 56.400 -0.139 0.000 0.801 409 E CB -0.596 29.043 29.700 -0.101 0.000 0.743 409 E HN 0.738 nan 8.360 nan 0.000 0.453 410 D N -2.250 118.058 120.400 -0.153 0.000 2.469 410 D HA 0.164 -6.353 4.640 -18.595 0.000 0.213 410 D C -0.166 176.170 176.300 0.061 0.000 1.135 410 D CA 0.036 54.005 54.000 -0.051 0.000 0.834 410 D CB 0.730 41.648 40.800 0.196 0.000 1.009 410 D HN 0.563 nan 8.370 nan 0.000 0.507 411 Y N -0.772 119.571 120.300 0.072 0.000 2.656 411 Y HA 0.523 -6.084 4.550 -18.596 0.000 0.334 411 Y C -1.162 174.738 175.900 0.000 0.000 1.179 411 Y CA -1.583 56.568 58.100 0.086 0.000 1.050 411 Y CB 0.880 39.528 38.460 0.314 0.000 1.308 411 Y HN -0.351 nan 8.280 nan 0.000 0.456 412 R N 2.715 123.331 120.500 0.193 0.000 2.343 412 R HA 0.584 -6.233 4.340 -18.595 0.000 0.320 412 R C -1.812 174.567 176.300 0.131 0.000 0.956 412 R CA -0.825 55.295 56.100 0.033 0.000 0.836 412 R CB 1.903 32.066 30.300 -0.228 0.000 1.151 412 R HN 0.822 nan 8.270 nan 0.000 0.450 413 L N 3.084 124.347 121.223 0.067 0.000 2.257 413 L HA 0.421 -6.396 4.340 -18.595 0.000 0.290 413 L C -0.384 176.409 176.870 -0.129 0.000 1.044 413 L CA -0.380 54.375 54.840 -0.141 0.000 0.810 413 L CB 0.764 42.716 42.059 -0.177 0.000 1.193 413 L HN 0.562 nan 8.230 nan 0.000 0.425 414 R N 5.340 125.771 120.500 -0.115 0.000 2.294 414 R HA 0.561 -6.256 4.340 -18.595 0.000 0.319 414 R C -1.082 175.185 176.300 -0.055 0.000 0.984 414 R CA -0.594 55.458 56.100 -0.080 0.000 0.861 414 R CB 1.089 31.309 30.300 -0.132 0.000 1.104 414 R HN 0.631 nan 8.270 nan 0.000 0.451 415 L N 5.632 126.838 121.223 -0.028 0.000 2.257 415 L HA 0.467 -6.350 4.340 -18.595 0.000 0.290 415 L C -0.251 176.637 176.870 0.031 0.000 1.044 415 L CA -0.294 54.548 54.840 0.004 0.000 0.810 415 L CB 0.727 42.790 42.059 0.007 0.000 1.193 415 L HN 0.479 nan 8.230 nan 0.000 0.425 416 I N 1.813 122.419 120.570 0.061 0.000 2.569 416 I HA 0.300 -6.687 4.170 -18.595 0.000 0.296 416 I C 0.005 176.171 176.117 0.081 0.000 1.028 416 I CA -0.251 61.096 61.300 0.077 0.000 1.082 416 I CB 2.386 40.467 38.000 0.134 0.000 1.264 416 I HN 0.466 nan 8.210 nan 0.000 0.429 417 S N 5.225 120.961 115.700 0.060 0.000 2.489 417 S HA 0.666 -6.021 4.470 -18.595 0.000 0.291 417 S C -0.871 173.769 174.600 0.067 0.000 1.151 417 S CA -0.484 57.755 58.200 0.065 0.000 1.082 417 S CB 0.709 63.937 63.200 0.045 0.000 1.019 417 S HN 0.274 nan 8.310 nan 0.000 0.492 418 L N 4.372 125.672 121.223 0.128 0.000 2.325 418 L HA 0.598 -6.219 4.340 -18.595 0.000 0.281 418 L C -0.222 176.796 176.870 0.247 0.000 1.004 418 L CA -0.124 54.834 54.840 0.198 0.000 0.823 418 L CB 1.370 43.651 42.059 0.371 0.000 1.236 418 L HN 0.619 nan 8.230 nan 0.000 0.415 419 K N 1.577 122.042 120.400 0.108 0.000 2.378 419 K HA 0.779 -6.058 4.320 -18.595 0.000 0.252 419 K C -1.129 175.415 176.600 -0.094 0.000 0.931 419 K CA -0.339 55.993 56.287 0.076 0.000 0.794 419 K CB 1.678 34.192 32.500 0.023 0.000 1.181 419 K HN 0.446 nan 8.250 nan 0.000 0.425 420 S N 2.620 118.289 115.700 -0.052 0.000 2.653 420 S HA 0.599 -6.088 4.470 -18.595 0.000 0.268 420 S C -0.315 174.280 174.600 -0.010 0.000 1.153 420 S CA 0.406 58.491 58.200 -0.192 0.000 1.036 420 S CB 0.498 63.316 63.200 -0.637 0.000 1.103 420 S HN 1.129 nan 8.310 nan 0.000 0.466 421 G N 3.238 112.027 108.800 -0.018 0.000 2.503 421 G HA2 -0.066 -7.263 3.960 -18.595 0.000 0.235 421 G HA3 -0.066 -7.263 3.960 -18.595 0.000 0.235 421 G C 0.973 175.895 174.900 0.038 0.000 1.179 421 G CA 0.527 45.638 45.100 0.019 0.000 0.944 421 G HN 1.556 nan 8.290 nan 0.000 0.580 422 T N 0.447 115.034 114.554 0.055 0.000 2.904 422 T HA 0.394 -6.413 4.350 -18.595 0.000 0.267 422 T C 1.155 175.903 174.700 0.079 0.000 1.059 422 T CA 2.452 64.585 62.100 0.056 0.000 1.137 422 T CB -0.480 68.419 68.868 0.052 0.000 0.879 422 T HN 1.212 nan 8.240 nan 0.000 0.467 423 E N 0.215 120.488 120.200 0.122 0.000 2.318 423 E HA 0.593 -6.214 4.350 -18.595 0.000 0.265 423 E C -0.647 176.080 176.600 0.212 0.000 1.069 423 E CA -0.836 55.658 56.400 0.157 0.000 0.893 423 E CB 1.174 30.982 29.700 0.180 0.000 1.076 423 E HN 0.287 nan 8.360 nan 0.000 0.414 424 E N 0.938 121.238 120.200 0.168 0.000 2.363 424 E HA 0.310 -6.497 4.350 -18.595 0.000 0.281 424 E C -1.437 175.225 176.600 0.103 0.000 0.953 424 E CA -0.743 55.754 56.400 0.163 0.000 0.778 424 E CB 1.736 31.500 29.700 0.107 0.000 1.220 424 E HN 0.665 nan 8.360 nan 0.000 0.431 425 R N 0.580 121.146 120.500 0.109 0.000 2.774 425 R HA 0.643 -6.174 4.340 -18.595 0.000 0.272 425 R C -0.167 176.183 176.300 0.083 0.000 1.000 425 R CA -0.988 55.145 56.100 0.056 0.000 0.906 425 R CB 1.801 32.082 30.300 -0.031 0.000 1.227 425 R HN 0.442 nan 8.270 nan 0.000 0.468 426 G N 0.618 109.460 108.800 0.071 0.000 2.434 426 G HA2 0.629 -6.568 3.960 -18.595 0.000 0.330 426 G HA3 0.629 -6.568 3.960 -18.595 0.000 0.330 426 G C -1.558 173.403 174.900 0.101 0.000 1.155 426 G CA -0.404 44.745 45.100 0.082 0.000 0.917 426 G HN 0.348 nan 8.290 nan 0.000 0.493 427 L N -0.264 121.031 121.223 0.121 0.000 2.455 427 L HA 0.592 -6.225 4.340 -18.595 0.000 0.264 427 L C -0.749 176.198 176.870 0.129 0.000 0.968 427 L CA -0.767 54.165 54.840 0.154 0.000 0.827 427 L CB 2.046 44.246 42.059 0.236 0.000 1.317 427 L HN 0.490 nan 8.230 nan 0.000 0.407 428 K N 3.873 124.346 120.400 0.123 0.000 2.213 428 K HA 0.386 -6.451 4.320 -18.595 0.000 0.270 428 K C -1.131 175.528 176.600 0.098 0.000 1.002 428 K CA -0.612 55.700 56.287 0.042 0.000 0.868 428 K CB 1.036 33.565 32.500 0.048 0.000 1.093 428 K HN 0.564 nan 8.250 nan 0.000 0.454 429 H N 3.897 122.895 119.070 -0.119 0.000 2.685 429 H HA 0.183 -6.414 4.556 -18.588 0.000 0.307 429 H C -1.440 173.786 175.328 -0.170 0.000 1.017 429 H CA -0.654 55.358 56.048 -0.060 0.000 1.237 429 H CB 0.401 30.121 29.762 -0.070 0.000 1.409 429 H HN 0.545 nan 8.280 nan 0.000 0.488 430 Y N 4.820 124.903 120.300 -0.361 0.000 2.434 430 Y HA 0.069 -6.539 4.550 -18.596 0.000 0.341 430 Y C -0.298 175.441 175.900 -0.267 0.000 0.965 430 Y CA -0.776 57.158 58.100 -0.276 0.000 1.205 430 Y CB 0.533 38.794 38.460 -0.331 0.000 1.121 430 Y HN 0.544 nan 8.280 nan 0.000 0.507 431 W N 7.329 128.519 121.300 -0.184 0.000 2.357 431 W HA 0.295 -6.193 4.660 -18.581 0.000 0.317 431 W C -1.590 175.032 176.519 0.172 0.000 1.101 431 W CA -2.167 55.129 57.345 -0.080 0.000 1.380 431 W CB 0.066 29.483 29.460 -0.071 0.000 1.266 431 W HN 0.422 nan 8.180 nan 0.000 0.419 432 F N 6.716 126.866 119.950 0.334 0.000 2.411 432 F HA 0.255 -6.377 4.527 -18.597 0.000 0.350 432 F C 1.380 177.310 175.800 0.218 0.000 1.114 432 F CA 0.264 58.420 58.000 0.260 0.000 1.135 432 F CB 1.234 40.371 39.000 0.228 0.000 1.120 432 F HN 0.330 nan 8.300 nan 0.000 0.495 433 T N -0.855 113.438 114.554 -0.436 0.000 3.040 433 T HA 0.110 -6.697 4.350 -18.595 0.000 0.266 433 T C 0.689 175.126 174.700 -0.439 0.000 1.005 433 T CA 0.009 61.886 62.100 -0.373 0.000 0.906 433 T CB 0.020 68.632 68.868 -0.428 0.000 1.082 433 T HN 0.398 nan 8.240 nan 0.000 0.531 434 S N 1.680 116.805 115.700 -0.960 0.000 2.526 434 S HA 0.223 -6.464 4.470 -18.595 0.000 0.247 434 S C -0.384 174.098 174.600 -0.197 0.000 1.076 434 S CA -0.973 56.886 58.200 -0.568 0.000 1.105 434 S CB -0.415 62.490 63.200 -0.492 0.000 0.793 434 S HN 0.601 nan 8.310 nan 0.000 0.458 435 W N 5.324 126.564 121.300 -0.100 0.000 2.345 435 W HA 0.238 -6.257 4.660 -18.592 0.000 0.308 435 W C -2.887 173.685 176.519 0.089 0.000 1.273 435 W CA -2.276 55.214 57.345 0.241 0.000 1.243 435 W CB 0.708 30.352 29.460 0.308 0.000 1.260 435 W HN 0.126 nan 8.180 nan 0.000 0.509 436 P HA 0.130 nan 4.420 nan 0.000 0.275 436 P C 0.299 177.427 177.300 -0.286 0.000 1.227 436 P CA 0.587 63.455 63.100 -0.386 0.000 0.781 436 P CB 0.960 32.330 31.700 -0.551 0.000 0.906 437 D N 2.284 122.623 120.400 -0.101 0.000 2.149 437 D HA -0.106 -6.624 4.640 -18.595 0.000 0.201 437 D C 0.813 177.048 176.300 -0.107 0.000 0.972 437 D CA 1.036 55.017 54.000 -0.032 0.000 0.835 437 D CB -0.254 40.551 40.800 0.007 0.000 0.966 437 D HN 0.538 nan 8.370 nan 0.000 0.476 438 Q N -0.449 119.256 119.800 -0.158 0.000 2.340 438 Q HA 0.422 -6.396 4.340 -18.595 0.000 0.259 438 Q C -0.743 175.068 176.000 -0.314 0.000 0.964 438 Q CA -0.358 55.340 55.803 -0.175 0.000 0.900 438 Q CB 1.668 30.343 28.738 -0.105 0.000 1.228 438 Q HN 0.088 nan 8.270 nan 0.000 0.449 439 K N 1.821 122.004 120.400 -0.363 0.000 3.192 439 K HA 0.069 -6.768 4.320 -18.595 0.000 0.269 439 K C -0.177 176.351 176.600 -0.121 0.000 1.270 439 K CA -0.100 55.816 56.287 -0.617 0.000 1.249 439 K CB -0.199 31.939 32.500 -0.604 0.000 1.528 439 K HN 0.548 nan 8.250 nan 0.000 0.360 440 T N -2.846 111.644 114.554 -0.107 0.000 2.899 440 T HA 0.243 -6.564 4.350 -18.595 0.000 0.284 440 T C -1.695 172.944 174.700 -0.101 0.000 1.004 440 T CA -2.089 59.964 62.100 -0.078 0.000 1.043 440 T CB 1.335 70.149 68.868 -0.091 0.000 1.013 440 T HN -0.093 nan 8.240 nan 0.000 0.518 441 P HA -0.158 nan 4.420 nan 0.000 0.216 441 P C 1.293 178.534 177.300 -0.098 0.000 1.154 441 P CA 1.318 64.189 63.100 -0.382 0.000 0.865 441 P CB -0.103 31.351 31.700 -0.409 0.000 0.789 442 D N -0.915 119.440 120.400 -0.074 0.000 2.378 442 D HA -0.160 -6.677 4.640 -18.595 0.000 0.222 442 D C 1.347 177.661 176.300 0.024 0.000 0.980 442 D CA 0.811 54.796 54.000 -0.024 0.000 0.907 442 D CB -0.621 40.160 40.800 -0.031 0.000 0.899 442 D HN 0.219 nan 8.370 nan 0.000 0.527 443 R N -0.454 120.090 120.500 0.074 0.000 2.468 443 R HA 0.407 -6.410 4.340 -18.595 0.000 0.280 443 R C 1.643 178.121 176.300 0.297 0.000 0.963 443 R CA 0.333 56.511 56.100 0.131 0.000 1.083 443 R CB 0.618 30.925 30.300 0.012 0.000 1.200 443 R HN 0.164 nan 8.270 nan 0.000 0.541 444 A N 1.742 124.668 122.820 0.177 0.000 1.935 444 A HA 0.085 -6.752 4.320 -18.595 0.000 0.214 444 A C -0.745 176.789 177.584 -0.084 0.000 1.178 444 A CA 0.515 52.512 52.037 -0.066 0.000 0.640 444 A CB -0.701 18.199 19.000 -0.166 0.000 0.825 444 A HN 0.076 nan 8.150 nan 0.000 0.447 445 P HA -0.131 nan 4.420 nan 0.000 0.216 445 P C -1.479 175.792 177.300 -0.050 0.000 1.153 445 P CA 1.746 64.781 63.100 -0.108 0.000 0.858 445 P CB -0.931 30.784 31.700 0.025 0.000 0.789 446 P HA -0.121 nan 4.420 nan 0.000 0.217 446 P C 1.636 179.158 177.300 0.370 0.000 1.150 446 P CA 0.819 64.186 63.100 0.446 0.000 0.832 446 P CB -0.396 31.587 31.700 0.471 0.000 0.787 447 L N -1.047 120.280 121.223 0.175 0.000 2.072 447 L HA -0.063 -6.880 4.340 -18.595 0.000 0.205 447 L C 2.162 178.940 176.870 -0.154 0.000 1.079 447 L CA 1.566 56.352 54.840 -0.089 0.000 0.752 447 L CB -1.418 40.591 42.059 -0.084 0.000 0.906 447 L HN -0.122 nan 8.230 nan 0.000 0.436 448 L N -0.714 120.384 121.223 -0.208 0.000 2.013 448 L HA -0.340 -7.157 4.340 -18.595 0.000 0.212 448 L C 2.552 179.296 176.870 -0.211 0.000 1.073 448 L CA 2.158 56.823 54.840 -0.292 0.000 0.753 448 L CB -0.502 41.349 42.059 -0.346 0.000 0.890 448 L HN 0.480 nan 8.230 nan 0.000 0.432 449 H N -1.429 117.642 119.070 0.001 0.000 2.387 449 H HA -0.224 -6.825 4.556 -18.596 0.000 0.299 449 H C 1.898 177.269 175.328 0.071 0.000 1.090 449 H CA 1.407 57.493 56.048 0.063 0.000 1.332 449 H CB 0.073 29.925 29.762 0.150 0.000 1.386 449 H HN 0.221 nan 8.280 nan 0.000 0.516 450 L N 0.216 121.544 121.223 0.174 0.000 2.005 450 L HA -0.143 -6.960 4.340 -18.595 0.000 0.207 450 L C 2.157 179.001 176.870 -0.042 0.000 1.072 450 L CA 1.129 55.994 54.840 0.043 0.000 0.744 450 L CB -0.544 41.472 42.059 -0.071 0.000 0.895 450 L HN 0.076 nan 8.230 nan 0.000 0.433 451 V N 0.344 120.191 119.914 -0.112 0.000 2.252 451 V HA -0.334 -7.371 4.120 -18.595 0.000 0.249 451 V C 2.878 178.839 176.094 -0.222 0.000 1.056 451 V CA 2.107 64.225 62.300 -0.304 0.000 1.022 451 V CB -0.793 30.726 31.823 -0.506 0.000 0.641 451 V HN 0.472 nan 8.190 nan 0.000 0.445 452 R N -0.301 120.089 120.500 -0.184 0.000 2.073 452 R HA -0.173 -6.990 4.340 -18.595 0.000 0.234 452 R C 2.239 178.504 176.300 -0.059 0.000 1.134 452 R CA 1.586 57.612 56.100 -0.124 0.000 0.952 452 R CB -0.722 29.534 30.300 -0.075 0.000 0.850 452 R HN 0.521 nan 8.270 nan 0.000 0.433 453 E N 0.628 120.811 120.200 -0.028 0.000 2.097 453 E HA -0.128 -6.935 4.350 -18.595 0.000 0.196 453 E C 1.942 178.450 176.600 -0.154 0.000 1.000 453 E CA 1.162 57.540 56.400 -0.037 0.000 0.804 453 E CB -0.072 29.623 29.700 -0.008 0.000 0.740 453 E HN 0.059 nan 8.360 nan 0.000 0.454 454 V N 1.215 120.980 119.914 -0.249 0.000 2.488 454 V HA -0.193 -7.230 4.120 -18.595 0.000 0.246 454 V C 2.175 178.222 176.094 -0.078 0.000 1.046 454 V CA 1.974 64.120 62.300 -0.258 0.000 1.053 454 V CB -0.685 31.033 31.823 -0.174 0.000 0.679 454 V HN 0.474 nan 8.190 nan 0.000 0.458 455 E N 0.589 120.751 120.200 -0.063 0.000 2.152 455 E HA -0.263 -7.070 4.350 -18.595 0.000 0.192 455 E C 2.071 178.653 176.600 -0.030 0.000 0.983 455 E CA 1.375 57.751 56.400 -0.041 0.000 0.818 455 E CB -0.360 29.297 29.700 -0.072 0.000 0.758 455 E HN 0.710 nan 8.360 nan 0.000 0.467 456 E N 1.429 121.614 120.200 -0.025 0.000 2.023 456 E HA -0.248 -7.055 4.350 -18.595 0.000 0.196 456 E C 2.174 178.784 176.600 0.016 0.000 1.003 456 E CA 1.366 57.767 56.400 0.001 0.000 0.809 456 E CB -0.218 29.494 29.700 0.020 0.000 0.755 456 E HN 0.329 nan 8.360 nan 0.000 0.449 457 A N 1.269 124.106 122.820 0.027 0.000 1.940 457 A HA -0.168 -7.005 4.320 -18.595 0.000 0.219 457 A C 2.402 180.012 177.584 0.043 0.000 1.176 457 A CA 2.175 54.249 52.037 0.063 0.000 0.631 457 A CB -0.817 18.254 19.000 0.119 0.000 0.814 457 A HN 0.451 nan 8.150 nan 0.000 0.446 458 A N -0.988 121.843 122.820 0.018 0.000 1.902 458 A HA -0.213 -7.050 4.320 -18.595 0.000 0.217 458 A C 2.126 179.704 177.584 -0.009 0.000 1.181 458 A CA 1.638 53.676 52.037 0.002 0.000 0.623 458 A CB -0.551 18.437 19.000 -0.019 0.000 0.818 458 A HN 0.655 nan 8.150 nan 0.000 0.443 459 Q N -0.809 118.985 119.800 -0.011 0.000 2.084 459 Q HA -0.238 -7.055 4.340 -18.595 0.000 0.202 459 Q C 2.172 178.167 176.000 -0.008 0.000 0.978 459 Q CA 1.706 57.499 55.803 -0.016 0.000 0.844 459 Q CB -0.187 28.543 28.738 -0.015 0.000 0.898 459 Q HN 0.773 nan 8.270 nan 0.000 0.426 460 Q N 0.029 119.834 119.800 0.009 0.000 2.364 460 Q HA -0.142 -6.959 4.340 -18.595 0.000 0.209 460 Q C 1.407 177.415 176.000 0.014 0.000 0.977 460 Q CA 0.626 56.438 55.803 0.016 0.000 0.885 460 Q CB 0.241 28.998 28.738 0.033 0.000 0.941 460 Q HN 0.281 nan 8.270 nan 0.000 0.464 461 E N -0.283 119.923 120.200 0.010 0.000 2.427 461 E HA 0.030 -6.777 4.350 -18.595 0.000 0.196 461 E C 0.991 177.587 176.600 -0.007 0.000 1.028 461 E CA 0.794 57.199 56.400 0.008 0.000 0.864 461 E CB 0.126 29.831 29.700 0.009 0.000 0.813 461 E HN 0.376 nan 8.360 nan 0.000 0.514 462 G N 1.795 110.583 108.800 -0.020 0.000 2.725 462 G HA2 -0.206 -7.403 3.960 -18.595 0.000 0.220 462 G HA3 -0.206 -7.403 3.960 -18.595 0.000 0.220 462 G C -2.484 172.377 174.900 -0.066 0.000 1.357 462 G CA -0.764 44.315 45.100 -0.036 0.000 0.866 462 G HN 0.032 nan 8.290 nan 0.000 0.548 463 P HA 0.276 nan 4.420 nan 0.000 0.262 463 P C 0.028 177.233 177.300 -0.157 0.000 1.182 463 P CA 0.870 63.833 63.100 -0.228 0.000 0.761 463 P CB -0.028 31.549 31.700 -0.205 0.000 0.795 464 H N -1.657 117.385 119.070 -0.046 0.000 2.750 464 H HA -0.169 -6.770 4.556 -18.596 0.000 0.327 464 H C 0.441 175.729 175.328 -0.068 0.000 1.199 464 H CA -0.284 55.729 56.048 -0.060 0.000 1.149 464 H CB -1.706 28.017 29.762 -0.065 0.000 1.543 464 H HN 0.518 nan 8.280 nan 0.000 0.427 465 C N 0.702 120.002 119.300 0.001 0.000 2.634 465 C HA 0.470 -6.227 4.460 -18.595 0.000 0.417 465 C C 1.607 176.584 174.990 -0.022 0.000 1.334 465 C CA 0.246 59.252 59.018 -0.019 0.000 1.829 465 C CB -0.639 27.075 27.740 -0.044 0.000 2.665 465 C HN 0.722 nan 8.230 nan 0.000 0.614 466 A N 7.144 129.954 122.820 -0.018 0.000 2.386 466 A HA 0.514 -6.323 4.320 -18.595 0.000 0.246 466 A C -2.269 175.309 177.584 -0.011 0.000 1.089 466 A CA -0.771 51.259 52.037 -0.011 0.000 0.790 466 A CB -0.420 18.590 19.000 0.017 0.000 1.042 466 A HN 0.805 nan 8.150 nan 0.000 0.497 467 P HA 0.207 nan 4.420 nan 0.000 0.268 467 P C -0.806 176.508 177.300 0.022 0.000 1.204 467 P CA 0.367 63.478 63.100 0.018 0.000 0.768 467 P CB 0.211 31.975 31.700 0.106 0.000 0.842 468 I N 4.081 124.654 120.570 0.005 0.000 2.352 468 I HA 0.191 -6.796 4.170 -18.595 0.000 0.290 468 I C 0.669 176.877 176.117 0.152 0.000 1.036 468 I CA -0.255 61.096 61.300 0.084 0.000 1.336 468 I CB 0.238 38.310 38.000 0.120 0.000 1.407 468 I HN 0.159 nan 8.210 nan 0.000 0.497 469 I N 7.212 127.844 120.570 0.102 0.000 2.342 469 I HA 0.252 -6.735 4.170 -18.595 0.000 0.291 469 I C -0.385 175.780 176.117 0.080 0.000 1.010 469 I CA -0.426 60.931 61.300 0.096 0.000 1.308 469 I CB 1.072 39.113 38.000 0.068 0.000 1.400 469 I HN 0.231 nan 8.210 nan 0.000 0.488 470 V N 5.959 125.908 119.914 0.058 0.000 2.604 470 V HA 0.524 -6.513 4.120 -18.595 0.000 0.305 470 V C -0.790 175.309 176.094 0.009 0.000 1.043 470 V CA -0.644 61.607 62.300 -0.082 0.000 0.888 470 V CB 1.606 33.355 31.823 -0.123 0.000 0.995 470 V HN 0.905 nan 8.190 nan 0.000 0.429 471 H N 1.926 120.939 119.070 -0.095 0.000 3.038 471 H HA 0.831 -5.768 4.556 -18.591 0.000 0.362 471 H C -0.612 174.661 175.328 -0.092 0.000 1.167 471 H CA -0.696 55.303 56.048 -0.081 0.000 1.197 471 H CB 1.214 30.927 29.762 -0.081 0.000 1.840 471 H HN 0.922 nan 8.280 nan 0.000 0.540 472 C N 0.649 120.007 119.300 0.097 0.000 3.308 472 C HA 0.697 -6.000 4.460 -18.595 0.000 0.360 472 C C 1.928 176.982 174.990 0.107 0.000 1.695 472 C CA -0.112 58.933 59.018 0.045 0.000 1.366 472 C CB 1.228 28.899 27.740 -0.115 0.000 2.121 472 C HN 0.967 nan 8.230 nan 0.000 0.442 473 S N 0.287 116.035 115.700 0.080 0.000 2.369 473 S HA -0.164 -6.851 4.470 -18.595 0.000 0.225 473 S C 1.763 176.488 174.600 0.208 0.000 1.043 473 S CA 2.650 60.938 58.200 0.146 0.000 1.074 473 S CB -0.754 62.560 63.200 0.191 0.000 0.962 473 S HN 1.384 nan 8.310 nan 0.000 0.433 474 A N -1.078 121.825 122.820 0.138 0.000 2.267 474 A HA 0.536 -6.301 4.320 -18.595 0.000 0.213 474 A C 1.574 179.194 177.584 0.060 0.000 1.192 474 A CA 0.914 53.019 52.037 0.113 0.000 0.851 474 A CB -0.569 18.346 19.000 -0.142 0.000 0.881 474 A HN 1.433 nan 8.150 nan 0.000 0.494 475 G N -0.003 108.822 108.800 0.041 0.000 2.160 475 G HA2 -0.310 -7.507 3.960 -18.595 0.000 0.251 475 G HA3 -0.310 -7.507 3.960 -18.595 0.000 0.251 475 G C 0.704 175.622 174.900 0.031 0.000 1.008 475 G CA 0.973 46.093 45.100 0.033 0.000 0.724 475 G HN 1.306 nan 8.290 nan 0.000 0.514 476 I N -4.624 115.963 120.570 0.027 0.000 4.228 476 I HA 0.473 -6.514 4.170 -18.595 0.000 0.298 476 I C 2.034 178.174 176.117 0.039 0.000 1.206 476 I CA 0.856 62.186 61.300 0.050 0.000 1.322 476 I CB -0.433 37.630 38.000 0.106 0.000 1.411 476 I HN 0.039 nan 8.210 nan 0.000 0.454 477 G N 1.966 110.773 108.800 0.012 0.000 2.547 477 G HA2 -0.048 -7.245 3.960 -18.595 0.000 0.214 477 G HA3 -0.048 -7.245 3.960 -18.595 0.000 0.214 477 G C 1.678 176.576 174.900 -0.004 0.000 1.254 477 G CA 0.613 45.727 45.100 0.024 0.000 0.817 477 G HN 0.224 nan 8.290 nan 0.000 0.551 478 R N -0.244 120.149 120.500 -0.178 0.000 2.075 478 R HA -0.014 -6.831 4.340 -18.595 0.000 0.232 478 R C 2.849 179.060 176.300 -0.149 0.000 1.126 478 R CA 1.580 57.435 56.100 -0.409 0.000 0.963 478 R CB -0.904 28.874 30.300 -0.870 0.000 0.858 478 R HN 0.280 nan 8.270 nan 0.000 0.435 479 T N 0.404 114.894 114.554 -0.107 0.000 2.635 479 T HA -0.165 -6.972 4.350 -18.595 0.000 0.267 479 T C 1.965 176.683 174.700 0.029 0.000 1.040 479 T CA 1.730 63.808 62.100 -0.038 0.000 1.156 479 T CB -0.671 68.179 68.868 -0.030 0.000 0.863 479 T HN 0.566 nan 8.240 nan 0.000 0.430 480 G N 0.134 108.954 108.800 0.033 0.000 2.442 480 G HA2 -0.258 -7.455 3.960 -18.595 0.000 0.219 480 G HA3 -0.258 -7.455 3.960 -18.595 0.000 0.219 480 G C 1.913 176.857 174.900 0.073 0.000 1.141 480 G CA 1.163 46.294 45.100 0.052 0.000 0.763 480 G HN 0.556 nan 8.290 nan 0.000 0.554 481 C N -0.413 118.966 119.300 0.131 0.000 2.453 481 C HA 0.048 -6.649 4.460 -18.595 0.000 0.277 481 C C 2.402 177.447 174.990 0.092 0.000 1.262 481 C CA 0.633 59.757 59.018 0.177 0.000 1.718 481 C CB -1.222 26.771 27.740 0.422 0.000 2.031 481 C HN 0.469 nan 8.230 nan 0.000 0.480 482 F N 1.647 121.579 119.950 -0.030 0.000 2.069 482 F HA -0.161 -6.788 4.527 -18.591 0.000 0.298 482 F C 2.124 177.795 175.800 -0.215 0.000 1.113 482 F CA 1.781 59.706 58.000 -0.126 0.000 1.214 482 F CB -0.414 38.487 39.000 -0.164 0.000 0.978 482 F HN 0.151 nan 8.300 nan 0.000 0.474 483 I N -0.054 120.426 120.570 -0.150 0.000 2.252 483 I HA -0.269 -7.256 4.170 -18.595 0.000 0.245 483 I C 2.637 178.552 176.117 -0.337 0.000 1.102 483 I CA 1.125 62.167 61.300 -0.430 0.000 1.385 483 I CB -0.843 36.893 38.000 -0.440 0.000 1.064 483 I HN 0.252 nan 8.210 nan 0.000 0.414 484 A N 0.258 122.968 122.820 -0.183 0.000 1.930 484 A HA -0.182 -7.019 4.320 -18.595 0.000 0.217 484 A C 2.361 179.831 177.584 -0.190 0.000 1.175 484 A CA 2.273 54.235 52.037 -0.126 0.000 0.627 484 A CB -1.027 17.947 19.000 -0.044 0.000 0.815 484 A HN 0.369 nan 8.150 nan 0.000 0.443 485 T N 0.109 114.503 114.554 -0.266 0.000 2.788 485 T HA -0.104 -6.912 4.350 -18.595 0.000 0.268 485 T C 2.231 176.709 174.700 -0.370 0.000 1.044 485 T CA 1.670 63.576 62.100 -0.323 0.000 1.139 485 T CB -0.273 68.374 68.868 -0.367 0.000 0.867 485 T HN 0.485 nan 8.240 nan 0.000 0.454 486 S N 1.012 116.437 115.700 -0.458 0.000 2.368 486 S HA 0.038 -6.649 4.470 -18.595 0.000 0.224 486 S C 2.040 176.529 174.600 -0.185 0.000 1.029 486 S CA 0.817 58.787 58.200 -0.384 0.000 0.988 486 S CB -0.350 62.598 63.200 -0.421 0.000 0.838 486 S HN 0.413 nan 8.310 nan 0.000 0.462 487 I N 0.971 121.474 120.570 -0.111 0.000 2.202 487 I HA -0.213 -7.200 4.170 -18.595 0.000 0.242 487 I C 2.237 178.340 176.117 -0.023 0.000 1.091 487 I CA 0.868 62.187 61.300 0.030 0.000 1.368 487 I CB -0.425 37.630 38.000 0.091 0.000 1.058 487 I HN 0.343 nan 8.210 nan 0.000 0.410 488 C N 0.023 119.277 119.300 -0.077 0.000 2.419 488 C HA -0.148 -6.845 4.460 -18.595 0.000 0.281 488 C C 3.093 178.022 174.990 -0.101 0.000 1.336 488 C CA 0.222 59.192 59.018 -0.080 0.000 1.770 488 C CB -1.296 26.376 27.740 -0.114 0.000 1.929 488 C HN 0.633 nan 8.230 nan 0.000 0.509 489 C N -0.038 119.163 119.300 -0.164 0.000 2.429 489 C HA -0.159 -6.856 4.460 -18.595 0.000 0.277 489 C C 2.796 177.716 174.990 -0.117 0.000 1.262 489 C CA 1.030 59.955 59.018 -0.155 0.000 1.733 489 C CB -1.393 26.104 27.740 -0.405 0.000 2.010 489 C HN 0.636 nan 8.230 nan 0.000 0.483 490 Q N -0.061 119.593 119.800 -0.244 0.000 2.084 490 Q HA -0.259 -7.077 4.340 -18.595 0.000 0.202 490 Q C 2.333 177.963 176.000 -0.617 0.000 0.978 490 Q CA 1.525 57.064 55.803 -0.440 0.000 0.844 490 Q CB -0.295 28.079 28.738 -0.608 0.000 0.898 490 Q HN 0.717 nan 8.270 nan 0.000 0.426 491 Q N 0.337 119.827 119.800 -0.516 0.000 2.084 491 Q HA -0.201 -7.018 4.340 -18.595 0.000 0.202 491 Q C 2.091 178.032 176.000 -0.098 0.000 0.978 491 Q CA 1.011 56.683 55.803 -0.219 0.000 0.844 491 Q CB -0.008 28.793 28.738 0.104 0.000 0.898 491 Q HN 0.277 nan 8.270 nan 0.000 0.426 492 L N 0.878 122.060 121.223 -0.070 0.000 2.027 492 L HA -0.154 -6.972 4.340 -18.595 0.000 0.206 492 L C 2.259 179.095 176.870 -0.056 0.000 1.074 492 L CA 1.740 56.558 54.840 -0.038 0.000 0.745 492 L CB -0.397 41.667 42.059 0.009 0.000 0.898 492 L HN 0.106 nan 8.230 nan 0.000 0.433 493 R N -0.895 119.575 120.500 -0.050 0.000 2.091 493 R HA -0.223 -7.040 4.340 -18.595 0.000 0.238 493 R C 2.302 178.559 176.300 -0.072 0.000 1.136 493 R CA 1.898 57.964 56.100 -0.058 0.000 0.959 493 R CB -0.402 29.878 30.300 -0.032 0.000 0.856 493 R HN 0.581 nan 8.270 nan 0.000 0.437 494 Q N 0.621 120.358 119.800 -0.105 0.000 2.096 494 Q HA -0.124 -6.941 4.340 -18.595 0.000 0.197 494 Q C 1.089 177.085 176.000 -0.007 0.000 0.964 494 Q CA 1.410 57.181 55.803 -0.054 0.000 0.838 494 Q CB 0.397 29.107 28.738 -0.047 0.000 0.906 494 Q HN 0.377 nan 8.270 nan 0.000 0.444 495 E N -1.795 118.404 120.200 -0.002 0.000 2.465 495 E HA 0.186 -6.621 4.350 -18.595 0.000 0.209 495 E C 0.626 177.222 176.600 -0.007 0.000 0.951 495 E CA 0.351 56.762 56.400 0.018 0.000 0.997 495 E CB 1.103 30.838 29.700 0.057 0.000 1.025 495 E HN 0.512 nan 8.360 nan 0.000 0.500 496 G N 1.791 110.574 108.800 -0.028 0.000 2.148 496 G HA2 -0.278 -7.475 3.960 -18.595 0.000 0.254 496 G HA3 -0.278 -7.475 3.960 -18.595 0.000 0.254 496 G C 0.277 175.150 174.900 -0.045 0.000 0.981 496 G CA 0.520 45.594 45.100 -0.043 0.000 0.670 496 G HN 0.392 nan 8.290 nan 0.000 0.528 497 V N -3.186 116.709 119.914 -0.032 0.000 3.159 497 V HA 0.940 -6.097 4.120 -18.595 0.000 0.308 497 V C 0.160 176.238 176.094 -0.027 0.000 1.190 497 V CA -0.529 61.751 62.300 -0.034 0.000 1.037 497 V CB 2.021 33.834 31.823 -0.017 0.000 1.060 497 V HN 1.720 nan 8.190 nan 0.000 0.437 498 V N -1.035 118.856 119.914 -0.039 0.000 2.769 498 V HA 0.864 -6.173 4.120 -18.595 0.000 0.312 498 V C -1.066 175.010 176.094 -0.030 0.000 1.061 498 V CA -0.174 62.102 62.300 -0.040 0.000 0.931 498 V CB 1.882 33.655 31.823 -0.084 0.000 1.010 498 V HN 1.093 nan 8.190 nan 0.000 0.433 499 D N 2.663 123.055 120.400 -0.014 0.000 2.468 499 D HA 0.431 -6.086 4.640 -18.595 0.000 0.272 499 D C 0.746 177.046 176.300 0.001 0.000 1.221 499 D CA -0.277 53.727 54.000 0.007 0.000 0.860 499 D CB 0.922 41.740 40.800 0.031 0.000 1.190 499 D HN 0.588 nan 8.370 nan 0.000 0.509 500 I N 1.288 121.822 120.570 -0.061 0.000 2.394 500 I HA -0.194 -7.181 4.170 -18.595 0.000 0.251 500 I C 2.150 178.325 176.117 0.098 0.000 1.136 500 I CA 0.410 61.658 61.300 -0.087 0.000 1.425 500 I CB 0.044 37.797 38.000 -0.412 0.000 1.079 500 I HN 0.322 nan 8.210 nan 0.000 0.425 501 L N 1.300 122.622 121.223 0.165 0.000 1.970 501 L HA -0.256 -7.073 4.340 -18.595 0.000 0.212 501 L C 2.439 179.413 176.870 0.173 0.000 1.071 501 L CA 2.035 57.029 54.840 0.256 0.000 0.751 501 L CB -0.791 41.396 42.059 0.213 0.000 0.889 501 L HN 0.097 nan 8.230 nan 0.000 0.432 502 K N -1.572 118.898 120.400 0.116 0.000 2.057 502 K HA -0.159 -6.996 4.320 -18.595 0.000 0.207 502 K C 1.894 178.547 176.600 0.087 0.000 1.049 502 K CA 1.897 58.238 56.287 0.090 0.000 0.931 502 K CB -0.235 32.300 32.500 0.058 0.000 0.714 502 K HN 0.451 nan 8.250 nan 0.000 0.440 503 T N 0.299 114.900 114.554 0.079 0.000 2.684 503 T HA -0.150 -6.957 4.350 -18.595 0.000 0.267 503 T C 1.746 176.506 174.700 0.100 0.000 1.036 503 T CA 2.012 64.156 62.100 0.074 0.000 1.148 503 T CB -0.525 68.372 68.868 0.048 0.000 0.863 503 T HN 0.370 nan 8.240 nan 0.000 0.436 504 T N 1.387 116.027 114.554 0.142 0.000 2.684 504 T HA -0.159 -6.966 4.350 -18.595 0.000 0.267 504 T C 2.328 177.122 174.700 0.156 0.000 1.036 504 T CA 1.341 63.543 62.100 0.169 0.000 1.148 504 T CB -0.869 68.159 68.868 0.267 0.000 0.863 504 T HN 0.448 nan 8.240 nan 0.000 0.436 505 C N 1.200 120.607 119.300 0.179 0.000 2.393 505 C HA -0.135 -6.832 4.460 -18.595 0.000 0.276 505 C C 2.913 178.031 174.990 0.214 0.000 1.215 505 C CA 0.945 60.127 59.018 0.273 0.000 1.743 505 C CB -1.173 26.715 27.740 0.248 0.000 2.044 505 C HN 0.619 nan 8.230 nan 0.000 0.464 506 Q N 0.139 120.007 119.800 0.113 0.000 2.061 506 Q HA -0.181 -6.998 4.340 -18.595 0.000 0.204 506 Q C 2.231 178.293 176.000 0.102 0.000 0.984 506 Q CA 1.548 57.394 55.803 0.071 0.000 0.846 506 Q CB -0.220 28.549 28.738 0.051 0.000 0.902 506 Q HN 0.680 nan 8.270 nan 0.000 0.421 507 L N 0.085 121.373 121.223 0.109 0.000 2.013 507 L HA -0.236 -7.053 4.340 -18.595 0.000 0.212 507 L C 2.679 179.621 176.870 0.120 0.000 1.073 507 L CA 1.573 56.474 54.840 0.101 0.000 0.753 507 L CB -0.438 41.669 42.059 0.081 0.000 0.890 507 L HN 0.240 nan 8.230 nan 0.000 0.432 508 R N -0.570 120.028 120.500 0.164 0.000 2.148 508 R HA -0.112 -6.929 4.340 -18.595 0.000 0.223 508 R C 2.253 178.735 176.300 0.304 0.000 1.088 508 R CA 0.642 56.856 56.100 0.190 0.000 0.985 508 R CB -0.138 30.249 30.300 0.145 0.000 0.880 508 R HN 0.501 nan 8.270 nan 0.000 0.451 509 Q N 0.556 120.522 119.800 0.277 0.000 2.170 509 Q HA -0.157 -6.975 4.340 -18.595 0.000 0.203 509 Q C 0.979 177.084 176.000 0.175 0.000 0.976 509 Q CA 1.223 57.120 55.803 0.157 0.000 0.858 509 Q CB 0.020 28.766 28.738 0.013 0.000 0.907 509 Q HN 0.402 nan 8.270 nan 0.000 0.433 510 D N -0.055 120.435 120.400 0.150 0.000 2.216 510 D HA 0.018 -6.499 4.640 -18.595 0.000 0.208 510 D C 0.610 176.935 176.300 0.042 0.000 0.960 510 D CA 0.592 54.651 54.000 0.098 0.000 0.861 510 D CB 0.389 41.244 40.800 0.092 0.000 0.985 510 D HN 0.023 nan 8.370 nan 0.000 0.493 511 R N 0.140 120.683 120.500 0.073 0.000 2.542 511 R HA 0.421 -6.396 4.340 -18.595 0.000 0.284 511 R C -0.477 175.865 176.300 0.070 0.000 1.167 511 R CA -0.401 55.737 56.100 0.064 0.000 1.000 511 R CB 1.217 31.545 30.300 0.047 0.000 1.229 511 R HN -0.025 nan 8.270 nan 0.000 0.416 512 G N 1.056 109.910 108.800 0.090 0.000 2.432 512 G HA2 0.371 -6.826 3.960 -18.595 0.000 0.239 512 G HA3 0.371 -6.826 3.960 -18.595 0.000 0.239 512 G C 0.995 175.807 174.900 -0.147 0.000 1.291 512 G CA 0.465 45.548 45.100 -0.028 0.000 0.863 512 G HN 1.182 nan 8.290 nan 0.000 0.560 513 G N 1.167 109.669 108.800 -0.496 0.000 2.162 513 G HA2 -0.269 -7.467 3.960 -18.595 0.000 0.260 513 G HA3 -0.269 -7.467 3.960 -18.595 0.000 0.260 513 G C 0.650 175.501 174.900 -0.080 0.000 0.976 513 G CA 0.369 45.200 45.100 -0.448 0.000 0.655 513 G HN 0.637 nan 8.290 nan 0.000 0.533 514 M N 0.463 120.045 119.600 -0.029 0.000 2.269 514 M HA 0.304 -6.373 4.480 -18.595 0.000 0.350 514 M C 1.378 177.726 176.300 0.079 0.000 1.429 514 M CA 0.581 55.906 55.300 0.041 0.000 1.063 514 M CB -0.584 32.046 32.600 0.049 0.000 1.841 514 M HN 0.578 nan 8.290 nan 0.000 0.455 515 I N 2.200 122.843 120.570 0.121 0.000 7.634 515 I HA -0.322 -7.310 4.170 -18.595 0.000 0.126 515 I C 0.960 177.221 176.117 0.240 0.000 1.842 515 I CA 0.218 61.636 61.300 0.197 0.000 2.040 515 I CB -0.756 37.420 38.000 0.294 0.000 3.684 515 I HN 0.818 nan 8.210 nan 0.000 0.170 516 Q N 3.127 123.038 119.800 0.186 0.000 2.204 516 Q HA -0.006 -6.823 4.340 -18.595 0.000 0.198 516 Q C 1.055 177.215 176.000 0.267 0.000 0.946 516 Q CA 1.649 57.570 55.803 0.197 0.000 0.859 516 Q CB 0.491 29.312 28.738 0.138 0.000 0.946 516 Q HN 0.813 nan 8.270 nan 0.000 0.474 517 T N -3.841 110.782 114.554 0.115 0.000 2.940 517 T HA 0.178 -6.629 4.350 -18.595 0.000 0.288 517 T C 0.808 175.162 174.700 -0.577 0.000 1.033 517 T CA -0.798 61.284 62.100 -0.029 0.000 1.033 517 T CB 1.319 70.207 68.868 0.033 0.000 1.079 517 T HN 0.211 nan 8.240 nan 0.000 0.496 518 C N 1.051 119.965 119.300 -0.643 0.000 2.435 518 C HA 0.013 -6.684 4.460 -18.595 0.000 0.279 518 C C 2.370 177.130 174.990 -0.385 0.000 1.321 518 C CA 1.065 59.551 59.018 -0.888 0.000 1.752 518 C CB -1.567 25.955 27.740 -0.363 0.000 1.959 518 C HN 1.062 nan 8.230 nan 0.000 0.500 519 E N 0.288 120.385 120.200 -0.172 0.000 2.150 519 E HA -0.182 -6.989 4.350 -18.595 0.000 0.193 519 E C 2.225 178.819 176.600 -0.009 0.000 0.985 519 E CA 1.120 57.479 56.400 -0.070 0.000 0.814 519 E CB -0.260 29.420 29.700 -0.033 0.000 0.752 519 E HN 0.710 nan 8.360 nan 0.000 0.466 520 Q N -0.780 119.025 119.800 0.009 0.000 2.046 520 Q HA -0.167 -6.984 4.340 -18.595 0.000 0.200 520 Q C 1.777 177.872 176.000 0.159 0.000 0.975 520 Q CA 1.241 57.147 55.803 0.170 0.000 0.836 520 Q CB -0.285 28.576 28.738 0.204 0.000 0.896 520 Q HN 0.306 nan 8.270 nan 0.000 0.428 521 Y N 1.721 121.900 120.300 -0.201 0.000 2.114 521 Y HA -0.357 -6.964 4.550 -18.596 0.000 0.282 521 Y C 2.441 178.353 175.900 0.021 0.000 1.165 521 Y CA 2.209 60.225 58.100 -0.140 0.000 1.148 521 Y CB -0.287 37.892 38.460 -0.467 0.000 0.972 521 Y HN 0.157 nan 8.280 nan 0.000 0.504 522 Q N -1.353 118.431 119.800 -0.026 0.000 2.084 522 Q HA -0.227 -7.045 4.340 -18.595 0.000 0.202 522 Q C 2.185 178.085 176.000 -0.167 0.000 0.978 522 Q CA 1.795 57.489 55.803 -0.182 0.000 0.844 522 Q CB -0.554 28.069 28.738 -0.192 0.000 0.898 522 Q HN 0.465 nan 8.270 nan 0.000 0.426 523 F N 0.199 120.064 119.950 -0.142 0.000 2.134 523 F HA -0.184 -6.815 4.527 -18.596 0.000 0.299 523 F C 1.932 177.701 175.800 -0.053 0.000 1.097 523 F CA 1.048 59.019 58.000 -0.048 0.000 1.264 523 F CB -0.467 38.513 39.000 -0.032 0.000 1.001 523 F HN -0.074 nan 8.300 nan 0.000 0.479 524 V N -0.179 119.702 119.914 -0.056 0.000 2.392 524 V HA -0.348 -7.385 4.120 -18.595 0.000 0.249 524 V C 2.286 178.208 176.094 -0.287 0.000 1.059 524 V CA 2.408 64.582 62.300 -0.210 0.000 1.051 524 V CB -0.994 30.721 31.823 -0.181 0.000 0.658 524 V HN 0.353 nan 8.190 nan 0.000 0.455 525 H N -1.045 117.845 119.070 -0.300 0.000 2.321 525 H HA -0.115 -6.716 4.556 -18.595 0.000 0.300 525 H C 2.431 177.664 175.328 -0.158 0.000 1.087 525 H CA 1.898 57.787 56.048 -0.266 0.000 1.319 525 H CB -0.315 29.246 29.762 -0.335 0.000 1.379 525 H HN 0.461 nan 8.280 nan 0.000 0.501 526 H N -0.200 118.881 119.070 0.018 0.000 2.289 526 H HA -0.133 -6.734 4.556 -18.596 0.000 0.296 526 H C 2.547 177.802 175.328 -0.121 0.000 1.091 526 H CA 1.547 57.577 56.048 -0.030 0.000 1.274 526 H CB -0.696 29.066 29.762 -0.000 0.000 1.364 526 H HN 0.175 nan 8.280 nan 0.000 0.490 527 V N 1.043 120.867 119.914 -0.150 0.000 2.287 527 V HA -0.271 -7.309 4.120 -18.595 0.000 0.248 527 V C 2.647 178.672 176.094 -0.115 0.000 1.053 527 V CA 1.720 63.877 62.300 -0.238 0.000 1.027 527 V CB -0.418 31.151 31.823 -0.424 0.000 0.646 527 V HN 0.289 nan 8.190 nan 0.000 0.447 528 M N -0.331 119.199 119.600 -0.117 0.000 2.132 528 M HA -0.114 -6.791 4.480 -18.595 0.000 0.263 528 M C 2.513 178.842 176.300 0.048 0.000 1.065 528 M CA 1.945 57.218 55.300 -0.045 0.000 1.122 528 M CB -1.711 30.808 32.600 -0.134 0.000 1.365 528 M HN 0.469 nan 8.290 nan 0.000 0.411 529 S N 0.899 116.646 115.700 0.078 0.000 2.365 529 S HA -0.168 -6.855 4.470 -18.595 0.000 0.225 529 S C 1.926 176.622 174.600 0.159 0.000 1.039 529 S CA 1.386 59.721 58.200 0.224 0.000 1.033 529 S CB -0.321 63.048 63.200 0.282 0.000 0.887 529 S HN 0.358 nan 8.310 nan 0.000 0.447 530 L N 0.796 122.065 121.223 0.076 0.000 1.989 530 L HA -0.062 -6.879 4.340 -18.595 0.000 0.211 530 L C 2.112 179.029 176.870 0.078 0.000 1.071 530 L CA 2.292 57.154 54.840 0.037 0.000 0.749 530 L CB -1.467 40.589 42.059 -0.005 0.000 0.890 530 L HN 0.517 nan 8.230 nan 0.000 0.431 531 Y N 0.508 120.772 120.300 -0.059 0.000 2.151 531 Y HA -0.267 -6.873 4.550 -18.594 0.000 0.284 531 Y C 2.658 178.543 175.900 -0.025 0.000 1.166 531 Y CA 2.164 60.226 58.100 -0.062 0.000 1.163 531 Y CB -0.381 38.019 38.460 -0.100 0.000 0.974 531 Y HN 0.435 nan 8.280 nan 0.000 0.511 532 E N 0.664 120.833 120.200 -0.052 0.000 2.106 532 E HA -0.189 -6.997 4.350 -18.595 0.000 0.192 532 E C 1.982 178.531 176.600 -0.086 0.000 0.984 532 E CA 1.354 57.686 56.400 -0.114 0.000 0.806 532 E CB -0.077 29.644 29.700 0.034 0.000 0.750 532 E HN 0.535 nan 8.360 nan 0.000 0.458 533 K N 0.121 120.521 120.400 0.000 0.000 2.026 533 K HA -0.138 -6.975 4.320 -18.595 0.000 0.208 533 K C 2.475 179.067 176.600 -0.014 0.000 1.048 533 K CA 1.460 57.728 56.287 -0.032 0.000 0.929 533 K CB -0.104 32.370 32.500 -0.043 0.000 0.713 533 K HN 0.175 nan 8.250 nan 0.000 0.439 534 Q N 0.432 120.229 119.800 -0.005 0.000 2.084 534 Q HA -0.160 -6.977 4.340 -18.595 0.000 0.202 534 Q C 2.092 178.058 176.000 -0.057 0.000 0.978 534 Q CA 0.989 56.821 55.803 0.049 0.000 0.844 534 Q CB -0.107 28.664 28.738 0.055 0.000 0.898 534 Q HN 0.140 nan 8.270 nan 0.000 0.426 535 L N 0.880 121.939 121.223 -0.274 0.000 2.131 535 L HA -0.140 -6.957 4.340 -18.595 0.000 0.210 535 L C 2.316 179.050 176.870 -0.226 0.000 1.092 535 L CA 1.984 56.629 54.840 -0.325 0.000 0.759 535 L CB -0.667 41.054 42.059 -0.562 0.000 0.903 535 L HN 0.213 nan 8.230 nan 0.000 0.435 536 S N -1.920 113.620 115.700 -0.267 0.000 2.500 536 S HA -0.092 -6.779 4.470 -18.595 0.000 0.239 536 S C 0.955 175.296 174.600 -0.431 0.000 0.989 536 S CA 0.191 58.189 58.200 -0.336 0.000 0.951 536 S CB -0.730 62.238 63.200 -0.386 0.000 0.759 536 S HN 0.506 nan 8.310 nan 0.000 0.523 537 H N 0.000 119.034 119.070 -0.060 0.000 2.539 537 H HA 0.000 -6.601 4.556 -18.595 0.000 0.296 537 H CA 0.000 56.024 56.048 -0.039 0.000 1.023 537 H CB 0.000 29.743 29.762 -0.031 0.000 1.292 537 H HN 0.000 nan 8.280 nan 0.000 0.496