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 1q40_1_B DATA FIRST_RESID 305 DATA SEQUENCE SRNLATNFIA NYLKLWDANR SELXILYQNE SQFSXQVDSS HPHLIEXXXX DATA SEQUENCE XXSGSTDFGY YLNNSRNLTR VSSIKARXAK LSIGQEQIYK SFQQLPKTRH DATA SEQUENCE DIIATPELFS XEVYKFPTLN GIXITLHGSF DEVAQPEVDG SAXXXXXXXX DATA SEQUENCE XXSRYHSGPK HKRIPLSKKS FDRTFVVIPG XXXSXIVASD TLLIRPYTSD DATA SEQUENCE FPWKV 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 305 S HA 0.000 nan 4.470 nan 0.000 0.327 305 S C 0.000 174.593 174.600 -0.012 0.000 1.055 305 S CA 0.000 58.191 58.200 -0.014 0.000 1.107 305 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 306 R N 2.358 122.859 120.500 0.002 0.000 2.115 306 R HA 0.282 4.622 4.340 -0.001 0.000 0.230 306 R C 1.896 178.199 176.300 0.005 0.000 1.111 306 R CA 2.136 58.240 56.100 0.008 0.000 0.976 306 R CB -0.614 29.696 30.300 0.017 0.000 0.870 306 R HN 0.607 nan 8.270 nan 0.000 0.445 307 N N -0.375 118.328 118.700 0.004 0.000 2.333 307 N HA -0.084 4.656 4.740 -0.001 0.000 0.178 307 N C 1.513 177.025 175.510 0.003 0.000 1.018 307 N CA 0.737 53.790 53.050 0.004 0.000 0.882 307 N CB 0.101 38.591 38.487 0.005 0.000 0.984 307 N HN 0.194 nan 8.380 nan 0.000 0.434 308 L N 0.909 122.130 121.223 -0.004 0.000 2.275 308 L HA -0.024 4.315 4.340 -0.001 0.000 0.215 308 L C 2.086 178.957 176.870 0.002 0.000 1.119 308 L CA 0.827 55.663 54.840 -0.006 0.000 0.790 308 L CB -0.031 42.013 42.059 -0.025 0.000 0.919 308 L HN 0.031 nan 8.230 nan 0.000 0.443 309 A N -1.778 121.035 122.820 -0.012 0.000 1.943 309 A HA -0.048 4.271 4.320 -0.001 0.000 0.213 309 A C 2.183 179.787 177.584 0.033 0.000 1.181 309 A CA 1.359 53.389 52.037 -0.010 0.000 0.653 309 A CB -0.634 18.340 19.000 -0.045 0.000 0.833 309 A HN 0.370 nan 8.150 nan 0.000 0.451 310 T N 1.159 115.721 114.554 0.014 0.000 2.788 310 T HA -0.119 4.231 4.350 -0.001 0.000 0.268 310 T C 1.771 176.470 174.700 -0.002 0.000 1.044 310 T CA 1.666 63.767 62.100 0.003 0.000 1.139 310 T CB -0.347 68.522 68.868 0.002 0.000 0.867 310 T HN 0.478 nan 8.240 nan 0.000 0.454 311 N N 0.811 119.519 118.700 0.013 0.000 2.171 311 N HA 0.030 4.770 4.740 -0.001 0.000 0.184 311 N C 1.441 176.951 175.510 0.001 0.000 1.021 311 N CA 0.615 53.666 53.050 0.002 0.000 0.854 311 N CB -0.647 37.846 38.487 0.011 0.000 0.994 311 N HN 0.368 nan 8.380 nan 0.000 0.426 312 F N 1.815 121.698 119.950 -0.111 0.000 2.069 312 F HA -0.142 4.385 4.527 -0.001 0.000 0.298 312 F C 1.942 177.645 175.800 -0.161 0.000 1.113 312 F CA 1.278 59.189 58.000 -0.148 0.000 1.214 312 F CB -0.136 38.736 39.000 -0.213 0.000 0.978 312 F HN -0.085 nan 8.300 nan 0.000 0.474 313 I N 0.687 121.207 120.570 -0.082 0.000 2.315 313 I HA -0.239 3.931 4.170 -0.001 0.000 0.248 313 I C 2.720 178.723 176.117 -0.189 0.000 1.117 313 I CA 1.396 62.585 61.300 -0.185 0.000 1.404 313 I CB -2.057 35.897 38.000 -0.077 0.000 1.071 313 I HN 0.301 nan 8.210 nan 0.000 0.419 314 A N 0.875 123.612 122.820 -0.139 0.000 1.877 314 A HA -0.248 4.072 4.320 -0.001 0.000 0.216 314 A C 2.233 179.739 177.584 -0.129 0.000 1.186 314 A CA 1.977 53.943 52.037 -0.119 0.000 0.620 314 A CB -0.953 18.000 19.000 -0.077 0.000 0.822 314 A HN 0.528 nan 8.150 nan 0.000 0.443 315 N N -1.991 116.614 118.700 -0.159 0.000 2.188 315 N HA -0.193 4.547 4.740 -0.001 0.000 0.184 315 N C 1.778 177.150 175.510 -0.229 0.000 1.018 315 N CA 1.452 54.397 53.050 -0.175 0.000 0.858 315 N CB -0.247 38.133 38.487 -0.178 0.000 0.989 315 N HN 0.563 nan 8.380 nan 0.000 0.426 316 Y N 1.663 121.687 120.300 -0.461 0.000 2.097 316 Y HA -0.142 4.408 4.550 -0.001 0.000 0.282 316 Y C 2.348 178.094 175.900 -0.257 0.000 1.152 316 Y CA 1.574 59.385 58.100 -0.481 0.000 1.136 316 Y CB -0.239 37.733 38.460 -0.813 0.000 0.975 316 Y HN 0.044 nan 8.280 nan 0.000 0.498 317 L N -0.018 121.183 121.223 -0.037 0.000 2.109 317 L HA -0.204 4.135 4.340 -0.001 0.000 0.207 317 L C 2.527 179.381 176.870 -0.026 0.000 1.086 317 L CA 1.397 56.201 54.840 -0.060 0.000 0.760 317 L CB -0.539 41.409 42.059 -0.186 0.000 0.910 317 L HN 0.184 nan 8.230 nan 0.000 0.437 318 K N 0.765 121.127 120.400 -0.063 0.000 2.020 318 K HA -0.210 4.109 4.320 -0.001 0.000 0.212 318 K C 2.064 178.624 176.600 -0.066 0.000 1.050 318 K CA 1.572 57.828 56.287 -0.052 0.000 0.929 318 K CB -0.090 32.368 32.500 -0.069 0.000 0.714 318 K HN 0.249 nan 8.250 nan 0.000 0.443 319 L N -0.419 120.732 121.223 -0.120 0.000 2.179 319 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 319 L C 2.414 179.196 176.870 -0.148 0.000 1.096 319 L CA 0.503 55.253 54.840 -0.150 0.000 0.779 319 L CB -0.511 41.422 42.059 -0.210 0.000 0.922 319 L HN 0.506 nan 8.230 nan 0.000 0.443 320 W N 1.924 123.024 121.300 -0.333 0.000 2.363 320 W HA -0.199 4.461 4.660 -0.001 0.000 0.296 320 W C 1.485 177.886 176.519 -0.196 0.000 1.212 320 W CA 1.531 58.688 57.345 -0.312 0.000 1.260 320 W CB 0.095 29.385 29.460 -0.283 0.000 1.131 320 W HN 0.269 nan 8.180 nan 0.000 0.530 321 D N -0.237 120.142 120.400 -0.036 0.000 2.289 321 D HA 0.015 4.655 4.640 -0.001 0.000 0.207 321 D C 1.972 178.199 176.300 -0.123 0.000 0.966 321 D CA 1.314 55.276 54.000 -0.062 0.000 0.868 321 D CB -0.200 40.642 40.800 0.071 0.000 0.943 321 D HN 0.148 nan 8.370 nan 0.000 0.514 322 A N 0.294 123.041 122.820 -0.121 0.000 2.134 322 A HA 0.125 4.444 4.320 -0.001 0.000 0.223 322 A C 0.824 178.329 177.584 -0.132 0.000 1.738 322 A CA 0.176 52.149 52.037 -0.107 0.000 0.722 322 A CB 0.166 19.119 19.000 -0.078 0.000 1.346 322 A HN 0.087 nan 8.150 nan 0.000 0.557 323 N N -0.401 118.221 118.700 -0.130 0.000 2.576 323 N HA 0.325 5.065 4.740 -0.001 0.000 0.269 323 N C 0.154 175.592 175.510 -0.120 0.000 1.058 323 N CA -0.302 52.680 53.050 -0.114 0.000 0.860 323 N CB 0.965 39.403 38.487 -0.082 0.000 1.249 323 N HN 0.274 nan 8.380 nan 0.000 0.525 324 R N 0.342 120.761 120.500 -0.136 0.000 2.189 324 R HA -0.074 4.266 4.340 -0.001 0.000 0.223 324 R C 1.709 178.062 176.300 0.088 0.000 1.092 324 R CA 1.426 57.470 56.100 -0.093 0.000 0.989 324 R CB 0.091 30.263 30.300 -0.213 0.000 0.876 324 R HN 0.601 nan 8.270 nan 0.000 0.457 325 S N 0.873 116.614 115.700 0.068 0.000 2.419 325 S HA -0.143 4.327 4.470 -0.001 0.000 0.233 325 S C 1.540 176.073 174.600 -0.111 0.000 1.016 325 S CA 0.947 59.069 58.200 -0.129 0.000 0.974 325 S CB -0.095 62.970 63.200 -0.224 0.000 0.786 325 S HN 0.362 nan 8.310 nan 0.000 0.492 326 E N 0.784 120.938 120.200 -0.076 0.000 2.347 326 E HA 0.124 4.474 4.350 -0.001 0.000 0.196 326 E C 0.480 177.046 176.600 -0.057 0.000 1.008 326 E CA 0.178 56.533 56.400 -0.075 0.000 0.852 326 E CB -0.208 29.440 29.700 -0.086 0.000 0.783 326 E HN 0.572 nan 8.360 nan 0.000 0.505 330 L N 0.719 121.994 121.223 0.087 0.000 2.362 330 L HA -0.004 4.336 4.340 -0.001 0.000 0.219 330 L C -0.042 176.719 176.870 -0.181 0.000 1.134 330 L CA 1.058 55.864 54.840 -0.057 0.000 0.807 330 L CB -0.487 41.498 42.059 -0.123 0.000 0.927 330 L HN 0.162 nan 8.230 nan 0.000 0.447 331 Y N -0.584 119.784 120.300 0.113 0.000 2.387 331 Y HA 0.414 4.964 4.550 -0.001 0.000 0.336 331 Y C 0.481 176.411 175.900 0.051 0.000 1.067 331 Y CA -0.894 57.264 58.100 0.097 0.000 1.114 331 Y CB 1.155 39.675 38.460 0.101 0.000 1.208 331 Y HN -0.083 nan 8.280 nan 0.000 0.458 332 Q N 0.406 120.313 119.800 0.177 0.000 2.962 332 Q HA 0.304 4.644 4.340 -0.001 0.000 0.282 332 Q C 0.309 176.367 176.000 0.096 0.000 1.058 332 Q CA -0.860 55.004 55.803 0.103 0.000 0.854 332 Q CB 0.727 29.501 28.738 0.059 0.000 1.441 332 Q HN 0.642 nan 8.270 nan 0.000 0.497 333 N N 0.915 119.652 118.700 0.062 0.000 2.104 333 N HA -0.151 4.589 4.740 -0.001 0.000 0.190 333 N C 1.037 176.580 175.510 0.054 0.000 1.024 333 N CA 1.340 54.420 53.050 0.050 0.000 0.853 333 N CB 0.215 38.722 38.487 0.034 0.000 1.008 333 N HN 0.472 nan 8.380 nan 0.000 0.424 334 E N 0.144 120.377 120.200 0.055 0.000 2.478 334 E HA 0.117 4.466 4.350 -0.001 0.000 0.194 334 E C -0.084 176.560 176.600 0.074 0.000 1.045 334 E CA -0.118 56.314 56.400 0.054 0.000 0.868 334 E CB 0.279 30.004 29.700 0.040 0.000 0.885 334 E HN 0.125 nan 8.360 nan 0.000 0.505 335 S N 1.428 117.193 115.700 0.108 0.000 2.572 335 S HA 0.091 4.561 4.470 -0.001 0.000 0.279 335 S C 0.041 174.745 174.600 0.173 0.000 1.341 335 S CA 0.158 58.459 58.200 0.168 0.000 1.043 335 S CB 0.721 64.098 63.200 0.296 0.000 0.887 335 S HN 0.136 nan 8.310 nan 0.000 0.516 336 Q N 0.992 120.909 119.800 0.196 0.000 2.356 336 Q HA 0.590 4.929 4.340 -0.001 0.000 0.270 336 Q C -1.486 174.674 176.000 0.267 0.000 1.058 336 Q CA -0.511 55.393 55.803 0.169 0.000 0.802 336 Q CB 2.295 31.090 28.738 0.095 0.000 1.303 336 Q HN 0.610 nan 8.270 nan 0.000 0.444 337 F N 1.613 121.596 119.950 0.057 0.000 2.556 337 F HA 0.660 5.186 4.527 -0.001 0.000 0.314 337 F C -0.913 174.916 175.800 0.049 0.000 1.106 337 F CA -0.219 57.823 58.000 0.069 0.000 0.911 337 F CB 1.645 40.668 39.000 0.039 0.000 1.190 337 F HN 0.637 nan 8.300 nan 0.000 0.448 341 V N 1.881 121.752 119.914 -0.070 0.000 2.427 341 V HA 0.375 4.495 4.120 -0.001 0.000 0.286 341 V C -0.745 175.214 176.094 -0.225 0.000 1.034 341 V CA -0.173 62.001 62.300 -0.210 0.000 0.893 341 V CB 1.571 33.206 31.823 -0.312 0.000 0.982 341 V HN 0.829 nan 8.190 nan 0.000 0.452 342 D N 2.728 122.981 120.400 -0.245 0.000 2.458 342 D HA 0.197 4.837 4.640 -0.001 0.000 0.258 342 D C 1.193 177.371 176.300 -0.203 0.000 1.134 342 D CA -0.046 53.871 54.000 -0.139 0.000 0.915 342 D CB 1.317 42.131 40.800 0.024 0.000 1.028 342 D HN 0.538 nan 8.370 nan 0.000 0.508 343 S N 1.019 116.534 115.700 -0.309 0.000 2.481 343 S HA -0.105 4.365 4.470 -0.001 0.000 0.231 343 S C 1.651 176.284 174.600 0.054 0.000 0.996 343 S CA 0.443 58.505 58.200 -0.230 0.000 0.942 343 S CB 0.130 63.205 63.200 -0.208 0.000 0.768 343 S HN 0.190 nan 8.310 nan 0.000 0.520 344 S N 0.166 115.896 115.700 0.049 0.000 2.575 344 S HA 0.183 4.653 4.470 -0.001 0.000 0.215 344 S C 0.323 174.998 174.600 0.125 0.000 0.966 344 S CA -0.499 57.752 58.200 0.086 0.000 0.911 344 S CB -0.546 62.676 63.200 0.036 0.000 0.780 344 S HN 0.762 nan 8.310 nan 0.000 0.514 345 H N 2.295 121.412 119.070 0.078 0.000 2.848 345 H HA 0.253 4.809 4.556 -0.000 0.000 0.341 345 H C -2.431 173.008 175.328 0.185 0.000 1.060 345 H CA -1.003 55.100 56.048 0.093 0.000 1.444 345 H CB 0.564 30.368 29.762 0.070 0.000 1.446 345 H HN 0.154 nan 8.280 nan 0.000 0.583 346 P HA 0.042 nan 4.420 nan 0.000 0.266 346 P C -1.024 176.433 177.300 0.261 0.000 1.193 346 P CA 0.700 63.838 63.100 0.063 0.000 0.770 346 P CB 0.465 32.111 31.700 -0.088 0.000 0.836 347 H N 0.095 119.179 119.070 0.022 0.000 2.967 347 H HA 0.306 4.862 4.556 -0.000 0.000 0.318 347 H C -1.541 173.758 175.328 -0.049 0.000 1.375 347 H CA -1.134 54.908 56.048 -0.011 0.000 1.132 347 H CB 0.182 29.943 29.762 -0.000 0.000 1.848 347 H HN 0.214 nan 8.280 nan 0.000 0.524 348 L N 1.822 123.013 121.223 -0.054 0.000 2.361 348 L HA 0.324 4.664 4.340 -0.001 0.000 0.278 348 L C -0.490 176.340 176.870 -0.065 0.000 1.113 348 L CA -0.064 54.711 54.840 -0.108 0.000 0.849 348 L CB -0.321 41.675 42.059 -0.106 0.000 1.155 348 L HN 0.480 nan 8.230 nan 0.000 0.452 349 I N 6.270 126.764 120.570 -0.127 0.000 2.325 349 I HA 0.258 4.428 4.170 -0.001 0.000 0.291 349 I C 0.404 176.509 176.117 -0.020 0.000 1.019 349 I CA -0.360 60.910 61.300 -0.050 0.000 1.302 349 I CB 0.250 38.193 38.000 -0.096 0.000 1.401 349 I HN 0.746 nan 8.210 nan 0.000 0.485 358 G N 1.281 110.093 108.800 0.020 0.000 2.660 358 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.247 358 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.247 358 G C -0.398 174.519 174.900 0.028 0.000 1.328 358 G CA -0.332 44.783 45.100 0.024 0.000 0.884 358 G HN 1.008 nan 8.290 nan 0.000 0.531 359 S N -0.339 115.382 115.700 0.035 0.000 2.584 359 S HA 0.500 4.970 4.470 -0.001 0.000 0.270 359 S C 0.904 175.485 174.600 -0.033 0.000 1.346 359 S CA 0.448 58.672 58.200 0.040 0.000 1.018 359 S CB 0.881 64.125 63.200 0.074 0.000 0.899 359 S HN 1.005 nan 8.310 nan 0.000 0.542 360 T N 2.498 116.988 114.554 -0.108 0.000 2.888 360 T HA 0.022 4.371 4.350 -0.001 0.000 0.301 360 T C 0.046 174.524 174.700 -0.371 0.000 1.001 360 T CA 0.018 61.913 62.100 -0.342 0.000 1.147 360 T CB 0.106 68.566 68.868 -0.680 0.000 0.931 360 T HN 0.479 nan 8.240 nan 0.000 0.541 361 D N 2.166 122.382 120.400 -0.307 0.000 2.339 361 D HA 0.125 4.765 4.640 -0.001 0.000 0.241 361 D C -0.208 175.963 176.300 -0.215 0.000 1.183 361 D CA -0.429 53.468 54.000 -0.173 0.000 0.859 361 D CB 0.261 41.008 40.800 -0.088 0.000 1.067 361 D HN 0.472 nan 8.370 nan 0.000 0.484 362 F N 1.648 121.650 119.950 0.086 0.000 2.660 362 F HA 0.222 4.748 4.527 -0.001 0.000 0.297 362 F C 2.263 178.191 175.800 0.213 0.000 1.132 362 F CA -0.513 57.597 58.000 0.184 0.000 1.372 362 F CB 0.545 39.612 39.000 0.112 0.000 1.003 362 F HN 0.496 nan 8.300 nan 0.000 0.524 363 G N -0.090 108.811 108.800 0.169 0.000 2.503 363 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.221 363 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.221 363 G C 1.397 176.266 174.900 -0.052 0.000 1.131 363 G CA 0.979 46.069 45.100 -0.016 0.000 0.756 363 G HN 0.453 nan 8.290 nan 0.000 0.572 364 Y N -1.375 118.959 120.300 0.057 0.000 2.509 364 Y HA 0.056 4.606 4.550 -0.001 0.000 0.293 364 Y C 2.175 177.964 175.900 -0.185 0.000 1.133 364 Y CA 0.510 58.525 58.100 -0.141 0.000 1.283 364 Y CB 0.159 38.435 38.460 -0.307 0.000 1.001 364 Y HN 0.276 nan 8.280 nan 0.000 0.555 365 Y N -2.072 118.390 120.300 0.271 0.000 2.507 365 Y HA 0.043 4.593 4.550 -0.000 0.000 0.263 365 Y C 1.849 177.836 175.900 0.145 0.000 1.093 365 Y CA 0.071 58.309 58.100 0.231 0.000 1.285 365 Y CB -0.131 38.506 38.460 0.295 0.000 1.115 365 Y HN -0.023 nan 8.280 nan 0.000 0.533 366 L N -0.004 121.381 121.223 0.270 0.000 2.056 366 L HA -0.216 4.124 4.340 -0.001 0.000 0.207 366 L C 2.095 179.024 176.870 0.099 0.000 1.078 366 L CA 1.578 56.511 54.840 0.155 0.000 0.749 366 L CB -0.408 41.724 42.059 0.123 0.000 0.901 366 L HN 0.240 nan 8.230 nan 0.000 0.433 367 N N 0.182 118.932 118.700 0.084 0.000 2.244 367 N HA -0.159 4.581 4.740 -0.001 0.000 0.183 367 N C 1.366 176.913 175.510 0.062 0.000 1.016 367 N CA 1.069 54.153 53.050 0.056 0.000 0.866 367 N CB 0.042 38.553 38.487 0.039 0.000 0.980 367 N HN 0.195 nan 8.380 nan 0.000 0.430 368 N N -0.708 118.045 118.700 0.087 0.000 2.280 368 N HA 0.006 4.746 4.740 -0.001 0.000 0.192 368 N C -0.438 175.123 175.510 0.085 0.000 1.109 368 N CA 0.065 53.168 53.050 0.088 0.000 0.855 368 N CB 0.156 38.711 38.487 0.113 0.000 0.974 368 N HN 0.065 nan 8.380 nan 0.000 0.482 369 S N 0.796 116.548 115.700 0.086 0.000 2.498 369 S HA 0.122 4.592 4.470 -0.001 0.000 0.281 369 S C 0.744 175.355 174.600 0.018 0.000 1.265 369 S CA -0.374 57.862 58.200 0.059 0.000 1.071 369 S CB 0.516 63.744 63.200 0.046 0.000 0.894 369 S HN 0.184 nan 8.310 nan 0.000 0.491 370 R N 4.232 124.727 120.500 -0.007 0.000 3.534 370 R HA 0.157 4.496 4.340 -0.001 0.000 0.312 370 R C -0.111 176.174 176.300 -0.025 0.000 1.419 370 R CA -0.315 55.772 56.100 -0.022 0.000 1.262 370 R CB -0.358 29.914 30.300 -0.047 0.000 1.437 370 R HN 0.598 nan 8.270 nan 0.000 0.627 371 N N 1.560 120.249 118.700 -0.020 0.000 2.402 371 N HA -0.025 4.715 4.740 -0.001 0.000 0.259 371 N C 0.697 176.200 175.510 -0.013 0.000 1.167 371 N CA 0.176 53.214 53.050 -0.020 0.000 0.949 371 N CB 0.654 39.123 38.487 -0.030 0.000 1.212 371 N HN 0.450 nan 8.380 nan 0.000 0.493 372 L N 2.162 123.379 121.223 -0.010 0.000 2.551 372 L HA -0.067 4.273 4.340 -0.001 0.000 0.228 372 L C 2.023 178.892 176.870 -0.002 0.000 1.153 372 L CA 0.844 55.681 54.840 -0.005 0.000 0.851 372 L CB -0.446 41.610 42.059 -0.004 0.000 0.959 372 L HN 0.582 nan 8.230 nan 0.000 0.451 373 T N -3.912 110.641 114.554 -0.003 0.000 3.085 373 T HA -0.029 4.320 4.350 -0.001 0.000 0.263 373 T C 1.795 176.494 174.700 -0.002 0.000 1.127 373 T CA 0.340 62.439 62.100 -0.001 0.000 1.103 373 T CB 0.042 68.910 68.868 -0.001 0.000 0.921 373 T HN 0.191 nan 8.240 nan 0.000 0.510 374 R N 0.308 120.806 120.500 -0.004 0.000 2.446 374 R HA 0.361 4.701 4.340 -0.001 0.000 0.254 374 R C -0.352 175.948 176.300 0.000 0.000 0.918 374 R CA 0.074 56.172 56.100 -0.003 0.000 1.069 374 R CB 0.902 31.198 30.300 -0.008 0.000 1.194 374 R HN 0.340 nan 8.270 nan 0.000 0.534 375 V N 1.783 121.698 119.914 0.001 0.000 2.378 375 V HA 0.182 4.302 4.120 -0.001 0.000 0.288 375 V C 1.058 177.154 176.094 0.003 0.000 1.016 375 V CA -0.223 62.079 62.300 0.003 0.000 0.840 375 V CB 1.652 33.477 31.823 0.003 0.000 0.994 375 V HN 0.157 nan 8.190 nan 0.000 0.431 376 S N 2.707 118.410 115.700 0.005 0.000 2.527 376 S HA 0.063 4.532 4.470 -0.001 0.000 0.227 376 S C 1.130 175.734 174.600 0.005 0.000 1.059 376 S CA 0.513 58.716 58.200 0.005 0.000 0.919 376 S CB 0.242 63.445 63.200 0.005 0.000 0.805 376 S HN 0.906 nan 8.310 nan 0.000 0.500 377 S N 1.017 116.721 115.700 0.006 0.000 2.564 377 S HA 0.376 4.846 4.470 -0.001 0.000 0.278 377 S C 1.115 175.719 174.600 0.007 0.000 1.333 377 S CA -0.672 57.532 58.200 0.007 0.000 1.048 377 S CB 0.136 63.340 63.200 0.007 0.000 0.900 377 S HN 0.399 nan 8.310 nan 0.000 0.505 378 I N 2.481 123.055 120.570 0.007 0.000 2.286 378 I HA -0.153 4.017 4.170 -0.001 0.000 0.248 378 I C 2.676 178.798 176.117 0.008 0.000 1.115 378 I CA 1.315 62.619 61.300 0.007 0.000 1.392 378 I CB -0.310 37.695 38.000 0.007 0.000 1.065 378 I HN 0.812 nan 8.210 nan 0.000 0.418 379 K N 1.286 121.691 120.400 0.008 0.000 2.032 379 K HA -0.225 4.095 4.320 -0.001 0.000 0.209 379 K C 2.204 178.810 176.600 0.009 0.000 1.048 379 K CA 1.753 58.045 56.287 0.009 0.000 0.927 379 K CB -0.131 32.374 32.500 0.009 0.000 0.712 379 K HN 0.316 nan 8.250 nan 0.000 0.441 380 A N 1.474 124.300 122.820 0.009 0.000 1.930 380 A HA -0.067 4.252 4.320 -0.001 0.000 0.217 380 A C 1.142 178.731 177.584 0.008 0.000 1.175 380 A CA 0.569 52.612 52.037 0.010 0.000 0.627 380 A CB -0.303 18.703 19.000 0.010 0.000 0.815 380 A HN 0.275 nan 8.150 nan 0.000 0.443 384 K N -0.279 120.128 120.400 0.013 0.000 2.404 384 K HA 0.325 4.645 4.320 -0.001 0.000 0.194 384 K C -0.025 176.574 176.600 -0.002 0.000 1.023 384 K CA 0.098 56.392 56.287 0.012 0.000 1.094 384 K CB 0.358 32.862 32.500 0.007 0.000 0.841 384 K HN 0.356 nan 8.250 nan 0.000 0.523 385 L N 0.821 122.045 121.223 0.001 0.000 2.289 385 L HA 0.258 4.598 4.340 -0.001 0.000 0.285 385 L C -0.775 176.111 176.870 0.026 0.000 1.049 385 L CA 0.040 54.879 54.840 -0.001 0.000 0.804 385 L CB 1.682 43.741 42.059 0.000 0.000 1.195 385 L HN -0.186 nan 8.230 nan 0.000 0.428 386 S N 6.108 121.840 115.700 0.053 0.000 2.437 386 S HA 0.676 5.146 4.470 -0.001 0.000 0.305 386 S C -0.397 174.239 174.600 0.060 0.000 1.109 386 S CA -0.361 57.877 58.200 0.062 0.000 1.099 386 S CB 0.692 63.951 63.200 0.099 0.000 1.004 386 S HN 0.501 nan 8.310 nan 0.000 0.475 387 I N 2.669 123.260 120.570 0.036 0.000 2.418 387 I HA 0.646 4.815 4.170 -0.001 0.000 0.287 387 I C 0.489 176.624 176.117 0.030 0.000 1.008 387 I CA -0.231 61.096 61.300 0.044 0.000 1.104 387 I CB 1.541 39.564 38.000 0.039 0.000 1.264 387 I HN 0.861 nan 8.210 nan 0.000 0.438 388 G N 4.352 113.180 108.800 0.045 0.000 2.730 388 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.686 388 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.686 388 G C 0.010 174.909 174.900 -0.001 0.000 1.343 388 G CA -0.427 44.696 45.100 0.039 0.000 0.826 388 G HN 0.671 nan 8.290 nan 0.000 0.582 389 Q N -0.386 119.422 119.800 0.013 0.000 2.096 389 Q HA -0.130 4.209 4.340 -0.001 0.000 0.204 389 Q C 2.462 178.432 176.000 -0.051 0.000 0.982 389 Q CA 1.871 57.660 55.803 -0.023 0.000 0.850 389 Q CB -0.011 28.735 28.738 0.012 0.000 0.901 389 Q HN 0.735 nan 8.270 nan 0.000 0.422 390 E N 0.818 121.007 120.200 -0.017 0.000 2.031 390 E HA -0.240 4.110 4.350 -0.001 0.000 0.193 390 E C 2.000 178.594 176.600 -0.010 0.000 0.994 390 E CA 1.170 57.576 56.400 0.010 0.000 0.800 390 E CB 0.073 29.779 29.700 0.011 0.000 0.752 390 E HN 0.406 nan 8.360 nan 0.000 0.447 391 Q N 0.115 119.893 119.800 -0.036 0.000 2.084 391 Q HA -0.148 4.191 4.340 -0.001 0.000 0.202 391 Q C 2.392 178.316 176.000 -0.126 0.000 0.978 391 Q CA 1.494 57.267 55.803 -0.050 0.000 0.844 391 Q CB -0.064 28.661 28.738 -0.021 0.000 0.898 391 Q HN 0.402 nan 8.270 nan 0.000 0.426 392 I N -0.482 119.953 120.570 -0.225 0.000 2.252 392 I HA -0.282 3.888 4.170 -0.001 0.000 0.245 392 I C 2.234 177.856 176.117 -0.825 0.000 1.102 392 I CA 1.013 61.985 61.300 -0.547 0.000 1.385 392 I CB -0.305 37.268 38.000 -0.711 0.000 1.064 392 I HN 0.232 nan 8.210 nan 0.000 0.414 393 Y N 2.211 122.144 120.300 -0.611 0.000 2.165 393 Y HA -0.269 4.281 4.550 -0.001 0.000 0.286 393 Y C 2.405 178.164 175.900 -0.235 0.000 1.155 393 Y CA 1.572 59.427 58.100 -0.408 0.000 1.164 393 Y CB -0.318 38.018 38.460 -0.205 0.000 0.978 393 Y HN 0.007 nan 8.280 nan 0.000 0.513 394 K N -0.587 119.640 120.400 -0.287 0.000 2.097 394 K HA -0.143 4.177 4.320 -0.001 0.000 0.206 394 K C 2.274 178.755 176.600 -0.199 0.000 1.049 394 K CA 1.551 57.677 56.287 -0.268 0.000 0.933 394 K CB -0.239 32.189 32.500 -0.119 0.000 0.717 394 K HN 0.203 nan 8.250 nan 0.000 0.442 395 S N 0.679 116.293 115.700 -0.143 0.000 2.368 395 S HA -0.087 4.383 4.470 -0.001 0.000 0.225 395 S C 1.654 176.323 174.600 0.115 0.000 1.030 395 S CA 1.044 59.267 58.200 0.038 0.000 0.999 395 S CB -0.245 63.087 63.200 0.220 0.000 0.844 395 S HN 0.160 nan 8.310 nan 0.000 0.459 396 F N 2.103 121.937 119.950 -0.194 0.000 2.171 396 F HA -0.052 4.475 4.527 -0.001 0.000 0.300 396 F C 2.474 178.049 175.800 -0.376 0.000 1.090 396 F CA 0.553 58.395 58.000 -0.263 0.000 1.293 396 F CB -1.260 37.569 39.000 -0.285 0.000 1.013 396 F HN 0.304 nan 8.300 nan 0.000 0.486 397 Q N -0.434 119.208 119.800 -0.262 0.000 2.291 397 Q HA -0.170 4.170 4.340 -0.001 0.000 0.205 397 Q C 1.580 177.446 176.000 -0.223 0.000 0.970 397 Q CA 0.978 56.584 55.803 -0.328 0.000 0.876 397 Q CB -0.258 28.220 28.738 -0.434 0.000 0.935 397 Q HN 0.550 nan 8.270 nan 0.000 0.455 398 Q N -0.150 119.563 119.800 -0.145 0.000 2.360 398 Q HA 0.168 4.508 4.340 -0.001 0.000 0.202 398 Q C -0.274 175.638 176.000 -0.145 0.000 0.915 398 Q CA -0.058 55.676 55.803 -0.115 0.000 0.943 398 Q CB 0.526 29.240 28.738 -0.040 0.000 1.064 398 Q HN 0.267 nan 8.270 nan 0.000 0.511 399 L N 1.915 123.052 121.223 -0.142 0.000 2.307 399 L HA 0.379 4.718 4.340 -0.001 0.000 0.282 399 L C -2.222 174.470 176.870 -0.297 0.000 1.051 399 L CA -2.383 52.359 54.840 -0.164 0.000 0.804 399 L CB 0.839 42.945 42.059 0.078 0.000 1.197 399 L HN -0.185 nan 8.230 nan 0.000 0.431 400 P HA -0.025 nan 4.420 nan 0.000 0.266 400 P C -0.927 176.217 177.300 -0.261 0.000 1.193 400 P CA 0.063 62.970 63.100 -0.322 0.000 0.770 400 P CB 0.340 31.937 31.700 -0.172 0.000 0.836 401 K N 1.354 121.600 120.400 -0.257 0.000 2.326 401 K HA 0.346 4.666 4.320 -0.001 0.000 0.275 401 K C 0.548 177.045 176.600 -0.170 0.000 1.018 401 K CA 0.037 56.170 56.287 -0.256 0.000 0.962 401 K CB 0.184 32.558 32.500 -0.210 0.000 0.953 401 K HN 0.527 nan 8.250 nan 0.000 0.475 402 T N -0.178 114.271 114.554 -0.175 0.000 2.887 402 T HA 0.661 5.011 4.350 -0.001 0.000 0.292 402 T C -0.923 173.792 174.700 0.024 0.000 1.087 402 T CA -1.357 60.690 62.100 -0.089 0.000 1.009 402 T CB 1.461 70.213 68.868 -0.193 0.000 1.203 402 T HN 0.664 nan 8.240 nan 0.000 0.518 403 R N -0.097 120.450 120.500 0.078 0.000 2.502 403 R HA 0.635 4.975 4.340 -0.001 0.000 0.298 403 R C -1.694 174.723 176.300 0.194 0.000 1.018 403 R CA -0.799 55.393 56.100 0.154 0.000 0.899 403 R CB 0.102 30.467 30.300 0.107 0.000 1.181 403 R HN 0.708 nan 8.270 nan 0.000 0.444 404 H N 0.980 120.203 119.070 0.255 0.000 2.552 404 H HA 0.192 4.747 4.556 -0.001 0.000 0.311 404 H C -0.754 174.764 175.328 0.316 0.000 1.071 404 H CA -0.707 55.579 56.048 0.397 0.000 1.307 404 H CB 1.554 31.521 29.762 0.341 0.000 1.416 404 H HN 0.682 nan 8.280 nan 0.000 0.464 405 D N 3.632 124.331 120.400 0.500 0.000 3.057 405 D HA 0.030 4.670 4.640 -0.001 0.000 0.246 405 D C 0.977 177.518 176.300 0.401 0.000 1.238 405 D CA 0.083 54.296 54.000 0.355 0.000 0.949 405 D CB -0.318 40.651 40.800 0.281 0.000 1.086 405 D HN 0.621 nan 8.370 nan 0.000 0.487 406 I N 0.116 120.830 120.570 0.240 0.000 2.716 406 I HA -0.042 4.128 4.170 -0.001 0.000 0.259 406 I C 1.644 177.808 176.117 0.078 0.000 1.172 406 I CA 0.680 62.005 61.300 0.043 0.000 1.478 406 I CB 0.287 38.075 38.000 -0.353 0.000 1.104 406 I HN 0.205 nan 8.210 nan 0.000 0.439 407 I N 0.374 120.992 120.570 0.080 0.000 2.235 407 I HA -0.172 3.998 4.170 -0.001 0.000 0.241 407 I C 2.593 178.767 176.117 0.095 0.000 1.085 407 I CA 1.278 62.618 61.300 0.067 0.000 1.378 407 I CB -0.487 37.543 38.000 0.050 0.000 1.076 407 I HN 0.192 nan 8.210 nan 0.000 0.415 408 A N -0.423 122.467 122.820 0.117 0.000 1.898 408 A HA -0.026 4.293 4.320 -0.001 0.000 0.214 408 A C 1.368 179.040 177.584 0.146 0.000 1.183 408 A CA 1.483 53.590 52.037 0.117 0.000 0.622 408 A CB -0.422 18.644 19.000 0.111 0.000 0.824 408 A HN 0.374 nan 8.150 nan 0.000 0.444 409 T N 0.512 115.188 114.554 0.204 0.000 3.504 409 T HA 0.314 4.664 4.350 -0.001 0.000 0.286 409 T C -2.327 172.586 174.700 0.355 0.000 1.530 409 T CA -0.843 61.403 62.100 0.243 0.000 1.652 409 T CB 1.267 70.274 68.868 0.232 0.000 0.895 409 T HN 0.257 nan 8.240 nan 0.000 0.674 410 P HA -0.120 nan 4.420 nan 0.000 0.225 410 P C 1.444 178.997 177.300 0.422 0.000 1.148 410 P CA 0.875 64.187 63.100 0.353 0.000 0.779 410 P CB 0.320 32.133 31.700 0.188 0.000 0.780 411 E N 0.678 121.082 120.200 0.340 0.000 2.418 411 E HA -0.083 4.267 4.350 -0.001 0.000 0.197 411 E C 1.715 178.573 176.600 0.430 0.000 1.026 411 E CA 0.481 57.091 56.400 0.350 0.000 0.862 411 E CB -0.975 28.890 29.700 0.276 0.000 0.799 411 E HN 0.318 nan 8.360 nan 0.000 0.518 412 L N -0.106 121.295 121.223 0.298 0.000 2.465 412 L HA 0.098 4.438 4.340 -0.001 0.000 0.224 412 L C 0.426 177.175 176.870 -0.202 0.000 1.145 412 L CA 0.469 55.279 54.840 -0.050 0.000 0.834 412 L CB -0.300 41.535 42.059 -0.374 0.000 0.944 412 L HN -0.041 nan 8.230 nan 0.000 0.451 413 F N -0.874 119.227 119.950 0.252 0.000 2.522 413 F HA 0.426 4.952 4.527 -0.000 0.000 0.324 413 F C 0.603 176.196 175.800 -0.345 0.000 1.077 413 F CA -0.761 57.252 58.000 0.020 0.000 0.944 413 F CB 1.785 40.811 39.000 0.043 0.000 1.175 413 F HN -0.207 nan 8.300 nan 0.000 0.468 417 V N 3.489 123.528 119.914 0.209 0.000 2.623 417 V HA 0.903 5.023 4.120 -0.001 0.000 0.304 417 V C -1.915 174.317 176.094 0.230 0.000 1.054 417 V CA -0.376 61.990 62.300 0.110 0.000 0.882 417 V CB 0.867 32.698 31.823 0.013 0.000 1.002 417 V HN 0.731 nan 8.190 nan 0.000 0.424 418 Y N 2.902 123.209 120.300 0.012 0.000 2.725 418 Y HA 0.637 5.187 4.550 -0.000 0.000 0.333 418 Y C -0.676 175.247 175.900 0.037 0.000 1.242 418 Y CA -1.507 56.605 58.100 0.021 0.000 1.059 418 Y CB 1.111 39.585 38.460 0.024 0.000 1.306 418 Y HN 0.448 nan 8.280 nan 0.000 0.454 419 K N 1.217 121.717 120.400 0.167 0.000 2.350 419 K HA 0.226 4.546 4.320 -0.001 0.000 0.279 419 K C -1.229 175.454 176.600 0.138 0.000 1.027 419 K CA -0.345 56.002 56.287 0.100 0.000 0.969 419 K CB 0.628 33.182 32.500 0.090 0.000 0.954 419 K HN 0.574 nan 8.250 nan 0.000 0.474 420 F N 4.247 124.161 119.950 -0.060 0.000 2.399 420 F HA 0.173 4.699 4.527 -0.001 0.000 0.342 420 F C -1.507 174.294 175.800 0.001 0.000 1.106 420 F CA -2.096 55.883 58.000 -0.035 0.000 1.196 420 F CB 0.996 39.954 39.000 -0.070 0.000 1.163 420 F HN 0.465 nan 8.300 nan 0.000 0.547 421 P HA -0.043 nan 4.420 nan 0.000 0.218 421 P C -0.316 176.895 177.300 -0.148 0.000 1.149 421 P CA 1.407 64.339 63.100 -0.280 0.000 0.817 421 P CB -0.058 31.421 31.700 -0.368 0.000 0.785 422 T N -4.953 109.536 114.554 -0.108 0.000 2.858 422 T HA 0.486 4.836 4.350 -0.001 0.000 0.285 422 T C 0.299 175.118 174.700 0.199 0.000 1.052 422 T CA -0.893 61.240 62.100 0.055 0.000 1.009 422 T CB 1.071 69.966 68.868 0.045 0.000 1.241 422 T HN -0.081 nan 8.240 nan 0.000 0.542 423 L N -0.095 121.203 121.223 0.125 0.000 4.367 423 L HA -0.249 4.091 4.340 -0.001 0.000 0.424 423 L C 0.821 177.734 176.870 0.073 0.000 1.152 423 L CA 0.688 55.587 54.840 0.099 0.000 0.974 423 L CB -2.190 39.937 42.059 0.112 0.000 2.012 423 L HN 1.100 nan 8.230 nan 0.000 0.922 424 N N 0.480 119.223 118.700 0.072 0.000 2.716 424 N HA -0.146 4.593 4.740 -0.001 0.000 0.250 424 N C 0.680 176.208 175.510 0.032 0.000 1.033 424 N CA 0.891 53.968 53.050 0.044 0.000 0.727 424 N CB -0.246 38.251 38.487 0.018 0.000 0.950 424 N HN 0.682 nan 8.380 nan 0.000 0.541 425 G N 0.089 108.935 108.800 0.077 0.000 2.488 425 G HA2 0.685 4.644 3.960 -0.001 0.000 0.318 425 G HA3 0.685 4.644 3.960 -0.001 0.000 0.318 425 G C 0.329 175.233 174.900 0.006 0.000 1.188 425 G CA -0.520 44.579 45.100 -0.001 0.000 0.944 425 G HN 0.371 nan 8.290 nan 0.000 0.495 429 T N 6.238 120.794 114.554 0.004 0.000 2.792 429 T HA 0.662 5.012 4.350 -0.001 0.000 0.280 429 T C -0.860 173.722 174.700 -0.196 0.000 0.990 429 T CA -0.412 61.640 62.100 -0.079 0.000 0.960 429 T CB 1.706 70.548 68.868 -0.044 0.000 0.939 429 T HN 0.320 nan 8.240 nan 0.000 0.439 430 L N 4.444 125.521 121.223 -0.244 0.000 2.329 430 L HA 0.570 4.910 4.340 -0.001 0.000 0.279 430 L C -0.931 175.625 176.870 -0.524 0.000 1.014 430 L CA -0.352 54.356 54.840 -0.220 0.000 0.814 430 L CB 1.044 43.151 42.059 0.081 0.000 1.257 430 L HN 0.646 nan 8.230 nan 0.000 0.424 431 H N 3.756 122.683 119.070 -0.239 0.000 2.600 431 H HA 0.856 5.412 4.556 -0.000 0.000 0.357 431 H C -0.168 174.910 175.328 -0.417 0.000 1.106 431 H CA -0.280 55.514 56.048 -0.422 0.000 1.193 431 H CB 1.987 31.509 29.762 -0.400 0.000 1.594 431 H HN 0.873 nan 8.280 nan 0.000 0.526 432 G N 0.918 109.370 108.800 -0.580 0.000 2.441 432 G HA2 0.329 4.289 3.960 -0.001 0.000 0.225 432 G HA3 0.329 4.289 3.960 -0.001 0.000 0.225 432 G C -1.310 173.360 174.900 -0.383 0.000 1.200 432 G CA -0.045 44.753 45.100 -0.503 0.000 0.947 432 G HN 0.745 nan 8.290 nan 0.000 0.484 433 S N -1.115 114.505 115.700 -0.133 0.000 2.651 433 S HA 0.911 5.381 4.470 -0.001 0.000 0.279 433 S C -1.051 173.712 174.600 0.272 0.000 1.148 433 S CA -0.498 57.770 58.200 0.113 0.000 0.837 433 S CB 2.127 65.369 63.200 0.070 0.000 1.138 433 S HN 1.993 nan 8.310 nan 0.000 0.478 434 F N -1.347 118.662 119.950 0.098 0.000 2.643 434 F HA 0.730 5.256 4.527 -0.000 0.000 0.314 434 F C -1.251 174.478 175.800 -0.118 0.000 1.096 434 F CA -1.092 56.825 58.000 -0.139 0.000 0.953 434 F CB 0.623 39.268 39.000 -0.591 0.000 1.345 434 F HN 0.485 nan 8.300 nan 0.000 0.468 435 D N 1.113 121.628 120.400 0.191 0.000 2.175 435 D HA 0.219 4.859 4.640 -0.001 0.000 0.248 435 D C -0.985 175.468 176.300 0.255 0.000 1.047 435 D CA -0.260 53.815 54.000 0.125 0.000 0.883 435 D CB 1.944 42.775 40.800 0.051 0.000 1.180 435 D HN 0.642 nan 8.370 nan 0.000 0.438 436 E N 0.722 121.047 120.200 0.208 0.000 2.146 436 E HA 0.160 4.510 4.350 -0.001 0.000 0.282 436 E C 0.942 177.584 176.600 0.070 0.000 0.989 436 E CA -0.427 56.075 56.400 0.169 0.000 0.799 436 E CB 1.846 31.674 29.700 0.215 0.000 1.088 436 E HN 0.259 nan 8.360 nan 0.000 0.397 437 V N 0.216 120.144 119.914 0.024 0.000 3.565 437 V HA 0.571 4.690 4.120 -0.001 0.000 0.260 437 V C 0.424 176.505 176.094 -0.021 0.000 1.231 437 V CA 0.414 62.714 62.300 0.001 0.000 1.100 437 V CB 0.178 31.997 31.823 -0.007 0.000 0.807 437 V HN 0.537 nan 8.190 nan 0.000 0.454 438 A N 0.605 123.398 122.820 -0.046 0.000 2.608 438 A HA 0.594 4.914 4.320 -0.001 0.000 0.292 438 A C -0.489 177.016 177.584 -0.132 0.000 1.066 438 A CA -0.513 51.483 52.037 -0.068 0.000 0.676 438 A CB 0.933 19.886 19.000 -0.078 0.000 1.277 438 A HN 0.551 nan 8.150 nan 0.000 0.413 439 Q N 1.177 120.891 119.800 -0.144 0.000 2.479 439 Q HA 0.377 4.716 4.340 -0.001 0.000 0.267 439 Q C -2.107 173.669 176.000 -0.374 0.000 1.071 439 Q CA -1.042 54.565 55.803 -0.326 0.000 0.935 439 Q CB -0.086 28.565 28.738 -0.145 0.000 1.295 439 Q HN 0.427 nan 8.270 nan 0.000 0.476 440 P HA -0.094 nan 4.420 nan 0.000 0.269 440 P C -0.025 177.135 177.300 -0.234 0.000 1.215 440 P CA 0.119 62.989 63.100 -0.385 0.000 0.780 440 P CB 0.682 32.126 31.700 -0.427 0.000 0.898 441 E N 1.022 121.103 120.200 -0.199 0.000 2.097 441 E HA -0.106 4.243 4.350 -0.001 0.000 0.196 441 E C -0.198 176.346 176.600 -0.094 0.000 1.000 441 E CA 1.140 57.459 56.400 -0.135 0.000 0.804 441 E CB 0.109 29.719 29.700 -0.149 0.000 0.740 441 E HN 0.179 nan 8.360 nan 0.000 0.454 442 V N 1.999 121.847 119.914 -0.110 0.000 2.409 442 V HA 0.108 4.227 4.120 -0.001 0.000 0.291 442 V C -0.608 175.470 176.094 -0.028 0.000 1.020 442 V CA -0.840 61.426 62.300 -0.057 0.000 0.848 442 V CB 1.555 33.329 31.823 -0.081 0.000 0.990 442 V HN 0.108 nan 8.190 nan 0.000 0.430 443 D N 4.014 124.453 120.400 0.064 0.000 2.352 443 D HA 0.239 4.879 4.640 -0.001 0.000 0.245 443 D C 0.856 177.220 176.300 0.107 0.000 1.224 443 D CA 0.154 54.236 54.000 0.137 0.000 0.879 443 D CB 1.595 42.578 40.800 0.305 0.000 1.057 443 D HN 0.726 nan 8.370 nan 0.000 0.491 444 G N 2.010 110.855 108.800 0.074 0.000 3.609 444 G HA2 -0.005 3.955 3.960 -0.001 0.000 0.280 444 G HA3 -0.005 3.955 3.960 -0.001 0.000 0.280 444 G C 1.231 176.159 174.900 0.047 0.000 1.155 444 G CA 0.140 45.272 45.100 0.052 0.000 0.876 444 G HN 0.435 nan 8.290 nan 0.000 0.535 445 S N -0.065 115.651 115.700 0.028 0.000 2.406 445 S HA 0.432 4.901 4.470 -0.001 0.000 0.224 445 S C 1.646 176.189 174.600 -0.094 0.000 1.030 445 S CA 0.606 58.766 58.200 -0.067 0.000 0.958 445 S CB 0.060 63.103 63.200 -0.261 0.000 0.811 445 S HN 0.529 nan 8.310 nan 0.000 0.489 458 R N 1.938 122.187 120.500 -0.419 0.000 2.200 458 R HA 0.086 4.426 4.340 -0.001 0.000 0.208 458 R C 0.710 176.816 176.300 -0.323 0.000 1.033 458 R CA 1.011 56.863 56.100 -0.412 0.000 1.000 458 R CB -0.493 29.494 30.300 -0.521 0.000 0.906 458 R HN 0.737 nan 8.270 nan 0.000 0.462 459 Y N 1.233 121.510 120.300 -0.038 0.000 2.523 459 Y HA 0.121 4.671 4.550 -0.001 0.000 0.279 459 Y C 0.802 176.775 175.900 0.121 0.000 1.139 459 Y CA -0.074 58.053 58.100 0.045 0.000 1.296 459 Y CB 0.183 38.693 38.460 0.083 0.000 1.045 459 Y HN 0.265 nan 8.280 nan 0.000 0.538 460 H N -2.301 116.826 119.070 0.095 0.000 3.014 460 H HA 0.389 4.945 4.556 -0.001 0.000 0.337 460 H C -0.901 174.455 175.328 0.047 0.000 1.320 460 H CA -0.852 55.244 56.048 0.079 0.000 1.128 460 H CB 1.003 30.842 29.762 0.127 0.000 1.862 460 H HN -0.048 nan 8.280 nan 0.000 0.536 461 S N 0.245 115.994 115.700 0.083 0.000 2.645 461 S HA 0.610 5.080 4.470 -0.001 0.000 0.266 461 S C 0.853 175.516 174.600 0.105 0.000 1.258 461 S CA 0.403 58.614 58.200 0.018 0.000 0.990 461 S CB 0.805 64.029 63.200 0.041 0.000 0.967 461 S HN 1.717 nan 8.310 nan 0.000 0.556 462 G N 0.895 109.724 108.800 0.048 0.000 2.741 462 G HA2 -0.066 3.893 3.960 -0.001 0.000 0.222 462 G HA3 -0.066 3.893 3.960 -0.001 0.000 0.222 462 G C -3.061 171.898 174.900 0.098 0.000 1.364 462 G CA -0.585 44.574 45.100 0.097 0.000 0.866 462 G HN 0.847 nan 8.290 nan 0.000 0.555 463 P HA 0.346 nan 4.420 nan 0.000 0.272 463 P C 0.096 177.568 177.300 0.287 0.000 1.223 463 P CA -0.230 62.958 63.100 0.146 0.000 0.784 463 P CB 0.514 32.287 31.700 0.122 0.000 0.923 464 K N 1.792 122.302 120.400 0.182 0.000 2.382 464 K HA 0.182 4.502 4.320 -0.001 0.000 0.275 464 K C -0.022 176.735 176.600 0.261 0.000 1.009 464 K CA 0.143 56.550 56.287 0.201 0.000 0.970 464 K CB 0.020 32.569 32.500 0.082 0.000 0.934 464 K HN 0.791 nan 8.250 nan 0.000 0.479 465 H N -0.066 119.103 119.070 0.165 0.000 3.003 465 H HA 0.386 4.942 4.556 -0.001 0.000 0.327 465 H C -1.504 173.841 175.328 0.029 0.000 1.353 465 H CA -1.267 54.813 56.048 0.054 0.000 1.142 465 H CB 0.521 30.281 29.762 -0.004 0.000 1.864 465 H HN 0.235 nan 8.280 nan 0.000 0.529 466 K N 0.550 120.998 120.400 0.080 0.000 2.168 466 K HA 0.265 4.585 4.320 -0.001 0.000 0.258 466 K C 0.005 176.612 176.600 0.011 0.000 1.010 466 K CA -0.598 55.696 56.287 0.012 0.000 0.929 466 K CB 0.629 33.150 32.500 0.034 0.000 0.998 466 K HN 0.615 nan 8.250 nan 0.000 0.479 467 R N 2.603 123.079 120.500 -0.040 0.000 2.480 467 R HA 0.038 4.378 4.340 -0.001 0.000 0.303 467 R C -0.379 175.910 176.300 -0.018 0.000 0.985 467 R CA 0.173 56.250 56.100 -0.038 0.000 1.051 467 R CB -0.102 30.179 30.300 -0.031 0.000 0.935 467 R HN 0.503 nan 8.270 nan 0.000 0.410 468 I N 7.724 128.260 120.570 -0.057 0.000 2.441 468 I HA 0.168 4.338 4.170 -0.001 0.000 0.287 468 I C -1.500 174.587 176.117 -0.050 0.000 1.049 468 I CA -1.951 59.244 61.300 -0.175 0.000 1.381 468 I CB 1.064 38.678 38.000 -0.643 0.000 1.409 468 I HN 0.495 nan 8.210 nan 0.000 0.523 469 P HA 0.239 nan 4.420 nan 0.000 0.275 469 P C -0.901 176.449 177.300 0.084 0.000 1.228 469 P CA -0.278 62.837 63.100 0.024 0.000 0.786 469 P CB 0.816 32.513 31.700 -0.005 0.000 0.927 470 L N 1.864 123.146 121.223 0.100 0.000 2.334 470 L HA 0.548 4.887 4.340 -0.001 0.000 0.277 470 L C 0.934 177.840 176.870 0.060 0.000 1.075 470 L CA -0.083 54.831 54.840 0.123 0.000 0.804 470 L CB 1.196 43.317 42.059 0.105 0.000 1.174 470 L HN 0.599 nan 8.230 nan 0.000 0.438 471 S N 1.034 116.770 115.700 0.060 0.000 2.588 471 S HA 0.468 4.938 4.470 -0.001 0.000 0.269 471 S C -1.053 173.519 174.600 -0.048 0.000 1.157 471 S CA -1.249 56.940 58.200 -0.019 0.000 0.824 471 S CB 1.503 64.665 63.200 -0.063 0.000 1.126 471 S HN 0.485 nan 8.310 nan 0.000 0.464 472 K N 1.083 121.378 120.400 -0.175 0.000 2.414 472 K HA 0.358 4.678 4.320 -0.001 0.000 0.272 472 K C -0.307 176.103 176.600 -0.316 0.000 0.993 472 K CA -0.190 55.896 56.287 -0.335 0.000 0.964 472 K CB 0.304 32.361 32.500 -0.738 0.000 0.925 472 K HN 0.409 nan 8.250 nan 0.000 0.487 473 K N 0.969 121.050 120.400 -0.531 0.000 2.435 473 K HA 0.353 4.673 4.320 -0.001 0.000 0.251 473 K C -0.649 175.718 176.600 -0.388 0.000 0.954 473 K CA -0.737 55.276 56.287 -0.458 0.000 0.820 473 K CB 2.216 34.385 32.500 -0.551 0.000 1.292 473 K HN 0.425 nan 8.250 nan 0.000 0.436 474 S N 0.784 116.429 115.700 -0.091 0.000 2.687 474 S HA 0.809 5.279 4.470 -0.001 0.000 0.283 474 S C -0.651 174.017 174.600 0.113 0.000 1.170 474 S CA -0.655 57.543 58.200 -0.003 0.000 1.008 474 S CB 0.397 63.576 63.200 -0.035 0.000 1.026 474 S HN 0.521 nan 8.310 nan 0.000 0.541 475 F N -0.760 119.193 119.950 0.005 0.000 2.741 475 F HA 0.722 5.248 4.527 -0.000 0.000 0.311 475 F C -2.192 173.677 175.800 0.115 0.000 1.149 475 F CA -1.181 56.869 58.000 0.084 0.000 0.930 475 F CB 0.877 40.030 39.000 0.255 0.000 1.312 475 F HN 0.450 nan 8.300 nan 0.000 0.450 476 D N 0.717 121.196 120.400 0.133 0.000 2.780 476 D HA 0.598 5.238 4.640 -0.001 0.000 0.242 476 D C -1.507 174.882 176.300 0.148 0.000 1.135 476 D CA -0.708 53.287 54.000 -0.008 0.000 0.859 476 D CB 2.375 43.205 40.800 0.050 0.000 1.530 476 D HN 0.789 nan 8.370 nan 0.000 0.493 477 R N 0.957 121.476 120.500 0.032 0.000 2.538 477 R HA 0.600 4.939 4.340 -0.001 0.000 0.292 477 R C -1.511 174.632 176.300 -0.262 0.000 1.008 477 R CA -0.497 55.547 56.100 -0.093 0.000 0.896 477 R CB 1.709 31.972 30.300 -0.062 0.000 1.187 477 R HN 0.436 nan 8.270 nan 0.000 0.440 478 T N 4.603 118.944 114.554 -0.354 0.000 2.792 478 T HA 0.487 4.837 4.350 -0.001 0.000 0.280 478 T C -1.116 173.334 174.700 -0.417 0.000 0.990 478 T CA -0.257 61.685 62.100 -0.264 0.000 0.960 478 T CB 0.446 69.242 68.868 -0.120 0.000 0.939 478 T HN 0.266 nan 8.240 nan 0.000 0.439 479 F N 1.665 121.540 119.950 -0.124 0.000 2.469 479 F HA 0.567 5.093 4.527 -0.001 0.000 0.332 479 F C 0.054 175.705 175.800 -0.248 0.000 1.103 479 F CA -1.145 56.759 58.000 -0.160 0.000 0.979 479 F CB 1.475 40.346 39.000 -0.215 0.000 1.137 479 F HN 0.160 nan 8.300 nan 0.000 0.463 480 V N 4.533 124.385 119.914 -0.104 0.000 2.350 480 V HA 0.409 4.529 4.120 -0.001 0.000 0.276 480 V C -0.357 175.567 176.094 -0.284 0.000 1.028 480 V CA -0.688 61.429 62.300 -0.305 0.000 0.860 480 V CB 1.184 32.690 31.823 -0.528 0.000 0.990 480 V HN 0.518 nan 8.190 nan 0.000 0.453 481 V N 6.936 126.650 119.914 -0.334 0.000 2.459 481 V HA 0.607 4.726 4.120 -0.001 0.000 0.295 481 V C -0.053 175.883 176.094 -0.263 0.000 1.029 481 V CA -0.501 61.592 62.300 -0.344 0.000 0.874 481 V CB 1.586 33.080 31.823 -0.549 0.000 0.985 481 V HN 0.819 nan 8.190 nan 0.000 0.438 482 I N 2.007 122.457 120.570 -0.199 0.000 3.002 482 I HA 0.635 4.805 4.170 -0.001 0.000 0.310 482 I C -2.132 173.927 176.117 -0.097 0.000 1.087 482 I CA -2.421 58.800 61.300 -0.133 0.000 1.017 482 I CB 2.120 40.053 38.000 -0.111 0.000 1.226 482 I HN 0.292 nan 8.210 nan 0.000 0.443 483 P HA 0.074 nan 4.420 nan 0.000 0.215 483 P C 0.701 177.980 177.300 -0.036 0.000 1.157 483 P CA 1.717 64.790 63.100 -0.045 0.000 0.863 483 P CB -0.189 31.494 31.700 -0.029 0.000 0.787 491 V N 5.661 125.452 119.914 -0.206 0.000 2.397 491 V HA 0.261 4.380 4.120 -0.001 0.000 0.262 491 V C 1.423 177.471 176.094 -0.078 0.000 1.047 491 V CA 0.491 62.682 62.300 -0.181 0.000 1.003 491 V CB 0.841 32.491 31.823 -0.288 0.000 1.037 491 V HN 0.952 nan 8.190 nan 0.000 0.480 492 A N 4.196 126.973 122.820 -0.071 0.000 1.930 492 A HA 0.142 4.461 4.320 -0.001 0.000 0.215 492 A C 1.252 178.853 177.584 0.028 0.000 1.176 492 A CA 1.195 53.209 52.037 -0.039 0.000 0.632 492 A CB 0.119 19.038 19.000 -0.134 0.000 0.819 492 A HN 0.749 nan 8.150 nan 0.000 0.445 493 S N -0.864 114.848 115.700 0.021 0.000 2.536 493 S HA 0.522 4.992 4.470 -0.001 0.000 0.271 493 S C -2.494 172.166 174.600 0.099 0.000 1.134 493 S CA -0.644 57.591 58.200 0.058 0.000 0.897 493 S CB 1.772 64.954 63.200 -0.031 0.000 1.094 493 S HN 0.233 nan 8.310 nan 0.000 0.473 494 D N 2.183 122.671 120.400 0.147 0.000 2.613 494 D HA 0.385 5.025 4.640 -0.001 0.000 0.230 494 D C -1.185 175.134 176.300 0.032 0.000 1.365 494 D CA -0.058 54.011 54.000 0.115 0.000 0.976 494 D CB 1.650 42.770 40.800 0.533 0.000 1.415 494 D HN 0.603 nan 8.370 nan 0.000 0.589 495 T N 1.166 115.626 114.554 -0.156 0.000 2.812 495 T HA 0.616 4.965 4.350 -0.001 0.000 0.282 495 T C -0.537 174.064 174.700 -0.166 0.000 0.990 495 T CA -0.881 61.103 62.100 -0.192 0.000 0.960 495 T CB 1.522 70.310 68.868 -0.133 0.000 0.948 495 T HN 0.212 nan 8.240 nan 0.000 0.438 496 L N 3.789 124.932 121.223 -0.133 0.000 2.313 496 L HA 0.730 5.069 4.340 -0.001 0.000 0.283 496 L C -1.156 175.736 176.870 0.038 0.000 1.013 496 L CA -1.187 53.659 54.840 0.010 0.000 0.816 496 L CB 1.370 43.520 42.059 0.152 0.000 1.236 496 L HN 0.866 nan 8.230 nan 0.000 0.419 497 L N 5.817 127.097 121.223 0.096 0.000 2.313 497 L HA 0.619 4.959 4.340 -0.001 0.000 0.283 497 L C -1.127 175.827 176.870 0.140 0.000 1.013 497 L CA -0.411 54.475 54.840 0.076 0.000 0.816 497 L CB 1.141 43.224 42.059 0.041 0.000 1.236 497 L HN 0.511 nan 8.230 nan 0.000 0.419 498 I N 5.557 126.168 120.570 0.069 0.000 2.404 498 I HA 0.536 4.706 4.170 -0.001 0.000 0.293 498 I C -0.156 175.943 176.117 -0.030 0.000 0.992 498 I CA -0.373 60.958 61.300 0.052 0.000 1.149 498 I CB 1.581 39.531 38.000 -0.083 0.000 1.315 498 I HN 0.760 nan 8.210 nan 0.000 0.446 499 R N 4.955 125.482 120.500 0.045 0.000 2.781 499 R HA 0.692 5.031 4.340 -0.001 0.000 0.269 499 R C -3.193 173.201 176.300 0.156 0.000 1.025 499 R CA -1.932 54.204 56.100 0.059 0.000 0.914 499 R CB 0.908 31.137 30.300 -0.117 0.000 1.236 499 R HN 0.113 nan 8.270 nan 0.000 0.465 500 P HA -0.095 nan 4.420 nan 0.000 0.266 500 P C -1.133 176.102 177.300 -0.109 0.000 1.195 500 P CA 0.022 63.065 63.100 -0.096 0.000 0.768 500 P CB 0.086 31.463 31.700 -0.540 0.000 0.838 501 Y N 2.896 123.068 120.300 -0.213 0.000 2.620 501 Y HA 0.194 4.743 4.550 -0.000 0.000 0.330 501 Y C 0.305 176.175 175.900 -0.049 0.000 1.186 501 Y CA 0.708 58.723 58.100 -0.143 0.000 1.467 501 Y CB 0.168 38.544 38.460 -0.139 0.000 1.262 501 Y HN 0.201 nan 8.280 nan 0.000 0.550 502 T N 4.826 118.999 114.554 -0.634 0.000 2.847 502 T HA 0.288 4.637 4.350 -0.001 0.000 0.291 502 T C 0.576 174.808 174.700 -0.781 0.000 0.998 502 T CA -0.075 61.706 62.100 -0.531 0.000 0.967 502 T CB 0.279 69.073 68.868 -0.123 0.000 0.954 502 T HN 0.780 nan 8.240 nan 0.000 0.441 503 S N 2.955 118.204 115.700 -0.751 0.000 2.522 503 S HA 0.095 4.565 4.470 -0.001 0.000 0.227 503 S C 0.379 174.868 174.600 -0.185 0.000 0.986 503 S CA 0.004 57.998 58.200 -0.343 0.000 0.929 503 S CB -0.106 63.015 63.200 -0.132 0.000 0.769 503 S HN 0.715 nan 8.310 nan 0.000 0.529 504 D N 0.461 120.718 120.400 -0.238 0.000 2.278 504 D HA 0.609 5.248 4.640 -0.001 0.000 0.245 504 D C -0.807 175.297 176.300 -0.326 0.000 1.052 504 D CA -0.756 53.002 54.000 -0.404 0.000 0.834 504 D CB 1.002 41.630 40.800 -0.286 0.000 1.194 504 D HN 0.305 nan 8.370 nan 0.000 0.481 505 F N 0.816 120.484 119.950 -0.470 0.000 2.668 505 F HA 0.490 5.017 4.527 -0.000 0.000 0.309 505 F C -2.246 173.154 175.800 -0.668 0.000 1.117 505 F CA -1.989 55.589 58.000 -0.702 0.000 0.951 505 F CB 0.733 39.013 39.000 -1.200 0.000 1.323 505 F HN 0.046 nan 8.300 nan 0.000 0.451 506 P HA -0.034 nan 4.420 nan 0.000 0.226 506 P C 0.374 177.686 177.300 0.020 0.000 1.153 506 P CA 1.350 64.371 63.100 -0.131 0.000 0.777 506 P CB -0.160 31.570 31.700 0.050 0.000 0.794 507 W N -0.601 120.806 121.300 0.178 0.000 3.325 507 W HA 0.416 5.076 4.660 -0.000 0.000 0.370 507 W C 0.266 176.895 176.519 0.184 0.000 1.169 507 W CA -0.879 56.570 57.345 0.173 0.000 1.874 507 W CB -0.757 28.815 29.460 0.187 0.000 1.076 507 W HN -0.258 nan 8.180 nan 0.000 0.684 508 K N 2.469 122.726 120.400 -0.239 0.000 2.319 508 K HA 0.296 4.616 4.320 -0.001 0.000 0.265 508 K C 1.031 177.558 176.600 -0.122 0.000 1.000 508 K CA 0.612 56.653 56.287 -0.410 0.000 0.943 508 K CB 0.907 32.730 32.500 -1.129 0.000 0.950 508 K HN 0.352 nan 8.250 nan 0.000 0.485 509 V N 0.000 119.884 119.914 -0.049 0.000 2.409 509 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 509 V CA 0.000 62.306 62.300 0.009 0.000 1.235 509 V CB 0.000 31.803 31.823 -0.034 0.000 1.184 509 V HN 0.000 nan 8.190 nan 0.000 0.556