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 1t5x_1_B DATA FIRST_RESID 1 DATA SEQUENCE GDTRPRFLWQ LKFEcHFFNG TERVRLLERC IYNQEESVRF DSDVGEYRAV DATA SEQUENCE TELGRPDAEY WNSQKDLLEQ RRAAVDTYcR HNYGVGESFT VQRRVEPKVT DATA SEQUENCE VYPSKTQPLQ HHNLLVcSVS GFYPGSIEVR WFRNGQEEKA GVVSTGLIQN DATA SEQUENCE GDWTFQTLVM LETVPRSGEV YTcQVEHPSV TSPLTVEWRA 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.900 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 D N 0.378 120.777 120.400 -0.002 0.000 2.347 2 D HA 0.463 5.102 4.640 -0.001 0.000 0.235 2 D C 1.373 177.668 176.300 -0.009 0.000 1.149 2 D CA 0.297 54.295 54.000 -0.003 0.000 0.850 2 D CB 1.331 42.130 40.800 -0.003 0.000 1.061 2 D HN 0.464 nan 8.370 nan 0.000 0.487 3 T N 0.342 114.891 114.554 -0.008 0.000 3.010 3 T HA 0.210 4.559 4.350 -0.001 0.000 0.257 3 T C 0.824 175.512 174.700 -0.020 0.000 1.020 3 T CA -0.432 61.660 62.100 -0.014 0.000 0.938 3 T CB 0.258 69.121 68.868 -0.008 0.000 1.049 3 T HN 0.154 nan 8.240 nan 0.000 0.522 4 R N 3.404 123.898 120.500 -0.011 0.000 2.638 4 R HA 0.283 4.623 4.340 -0.001 0.000 0.268 4 R C -2.248 174.014 176.300 -0.063 0.000 1.006 4 R CA -0.991 55.105 56.100 -0.007 0.000 1.088 4 R CB -0.455 29.859 30.300 0.023 0.000 0.950 4 R HN 0.318 nan 8.270 nan 0.000 0.419 5 P HA 0.079 nan 4.420 nan 0.000 0.272 5 P C -0.803 176.185 177.300 -0.521 0.000 1.223 5 P CA -0.070 62.851 63.100 -0.300 0.000 0.784 5 P CB 0.819 32.342 31.700 -0.294 0.000 0.923 6 R N 1.624 121.759 120.500 -0.609 0.000 2.668 6 R HA 0.626 4.966 4.340 -0.001 0.000 0.279 6 R C -0.503 175.298 176.300 -0.831 0.000 0.976 6 R CA -0.619 55.173 56.100 -0.515 0.000 0.978 6 R CB 0.549 30.713 30.300 -0.226 0.000 1.133 6 R HN 0.451 nan 8.270 nan 0.000 0.484 7 F N 1.448 121.418 119.950 0.033 0.000 2.562 7 F HA 0.404 4.931 4.527 -0.000 0.000 0.319 7 F C -0.311 175.531 175.800 0.071 0.000 1.154 7 F CA -0.951 57.080 58.000 0.051 0.000 0.931 7 F CB 1.504 40.600 39.000 0.160 0.000 1.198 7 F HN 0.166 nan 8.300 nan 0.000 0.444 8 L N 4.106 125.414 121.223 0.142 0.000 2.342 8 L HA 0.643 4.982 4.340 -0.001 0.000 0.271 8 L C -1.720 175.338 176.870 0.314 0.000 1.008 8 L CA -0.743 54.192 54.840 0.158 0.000 0.818 8 L CB 2.230 44.302 42.059 0.023 0.000 1.296 8 L HN 0.763 nan 8.230 nan 0.000 0.427 9 W N 5.982 127.353 121.300 0.118 0.000 2.957 9 W HA 0.507 5.167 4.660 -0.000 0.000 0.336 9 W C -1.800 174.778 176.519 0.099 0.000 1.087 9 W CA -0.499 56.937 57.345 0.153 0.000 1.235 9 W CB 2.033 31.601 29.460 0.179 0.000 1.399 9 W HN 0.586 nan 8.180 nan 0.000 0.480 10 Q N 4.169 123.653 119.800 -0.527 0.000 2.394 10 Q HA 0.558 4.897 4.340 -0.001 0.000 0.273 10 Q C -1.631 173.969 176.000 -0.667 0.000 1.089 10 Q CA -1.159 54.389 55.803 -0.424 0.000 0.812 10 Q CB 3.511 32.105 28.738 -0.240 0.000 1.353 10 Q HN 0.397 nan 8.270 nan 0.000 0.438 11 L N 1.810 122.806 121.223 -0.379 0.000 2.409 11 L HA 0.519 4.859 4.340 -0.001 0.000 0.272 11 L C -1.793 174.907 176.870 -0.283 0.000 0.980 11 L CA -0.141 54.479 54.840 -0.366 0.000 0.826 11 L CB 1.643 43.574 42.059 -0.212 0.000 1.268 11 L HN 0.473 nan 8.230 nan 0.000 0.407 12 K N 5.477 125.659 120.400 -0.365 0.000 2.471 12 K HA 0.524 4.844 4.320 -0.001 0.000 0.252 12 K C -1.678 174.747 176.600 -0.291 0.000 0.938 12 K CA -0.314 55.845 56.287 -0.213 0.000 0.796 12 K CB 1.954 34.396 32.500 -0.097 0.000 1.161 12 K HN 0.331 nan 8.250 nan 0.000 0.425 13 F N 1.952 121.952 119.950 0.083 0.000 2.375 13 F HA 0.264 4.791 4.527 -0.001 0.000 0.361 13 F C 0.262 176.154 175.800 0.155 0.000 1.117 13 F CA -0.679 57.400 58.000 0.131 0.000 1.037 13 F CB 1.397 40.489 39.000 0.152 0.000 1.192 13 F HN 0.313 nan 8.300 nan 0.000 0.452 14 E N 2.760 123.114 120.200 0.257 0.000 2.134 14 E HA 0.375 4.725 4.350 -0.001 0.000 0.278 14 E C -1.179 175.453 176.600 0.053 0.000 0.959 14 E CA -0.600 55.862 56.400 0.104 0.000 0.783 14 E CB 1.350 31.111 29.700 0.102 0.000 1.095 14 E HN 0.501 nan 8.360 nan 0.000 0.399 15 c N 4.210 122.742 118.600 -0.113 0.000 2.239 15 c HA 0.262 4.831 4.570 -0.001 0.000 0.323 15 c C -0.134 173.572 174.090 -0.642 0.000 1.205 15 c CA -0.717 55.431 56.329 -0.303 0.000 1.584 15 c CB -0.669 41.683 42.510 -0.264 0.000 2.201 15 c HN 0.663 nan 8.230 nan 0.000 0.475 16 H N 2.935 121.731 119.070 -0.457 0.000 2.552 16 H HA 0.349 4.905 4.556 -0.001 0.000 0.311 16 H C -0.811 174.118 175.328 -0.665 0.000 1.071 16 H CA 0.090 55.882 56.048 -0.426 0.000 1.307 16 H CB 0.870 30.564 29.762 -0.114 0.000 1.416 16 H HN 0.507 nan 8.280 nan 0.000 0.464 17 F N 3.266 123.053 119.950 -0.272 0.000 2.427 17 F HA 0.306 4.833 4.527 -0.001 0.000 0.346 17 F C -0.329 175.168 175.800 -0.505 0.000 1.120 17 F CA -0.779 57.073 58.000 -0.247 0.000 1.033 17 F CB 0.881 39.792 39.000 -0.148 0.000 1.126 17 F HN 0.324 nan 8.300 nan 0.000 0.462 18 F N 2.675 122.712 119.950 0.144 0.000 2.460 18 F HA 0.338 4.864 4.527 -0.001 0.000 0.341 18 F C 0.385 176.218 175.800 0.055 0.000 1.130 18 F CA -1.301 56.751 58.000 0.086 0.000 0.962 18 F CB 1.100 40.127 39.000 0.044 0.000 1.171 18 F HN 0.584 nan 8.300 nan 0.000 0.436 19 N N 2.977 121.772 118.700 0.159 0.000 2.699 19 N HA -0.169 4.571 4.740 -0.001 0.000 0.257 19 N C 0.439 175.973 175.510 0.040 0.000 1.077 19 N CA 1.176 54.282 53.050 0.093 0.000 0.702 19 N CB -0.625 37.919 38.487 0.094 0.000 0.886 19 N HN 1.234 nan 8.380 nan 0.000 0.549 20 G N 0.881 109.681 108.800 -0.001 0.000 2.550 20 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.277 20 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.277 20 G C 0.689 175.387 174.900 -0.335 0.000 1.190 20 G CA 1.414 46.404 45.100 -0.182 0.000 0.971 20 G HN 1.375 nan 8.290 nan 0.000 0.559 21 T N -1.296 113.042 114.554 -0.360 0.000 3.235 21 T HA 0.428 4.778 4.350 -0.001 0.000 0.251 21 T C 1.432 176.119 174.700 -0.022 0.000 1.060 21 T CA 1.289 63.271 62.100 -0.197 0.000 0.949 21 T CB 0.740 69.479 68.868 -0.214 0.000 1.020 21 T HN 0.747 nan 8.240 nan 0.000 0.564 22 E N 1.707 121.910 120.200 0.004 0.000 2.007 22 E HA -0.080 4.270 4.350 -0.001 0.000 0.194 22 E C 1.087 177.727 176.600 0.066 0.000 0.999 22 E CA 0.583 57.004 56.400 0.036 0.000 0.811 22 E CB 0.226 29.952 29.700 0.044 0.000 0.762 22 E HN 0.478 nan 8.360 nan 0.000 0.450 23 R N 0.335 120.911 120.500 0.128 0.000 2.393 23 R HA 0.394 4.734 4.340 -0.001 0.000 0.315 23 R C -1.797 174.652 176.300 0.248 0.000 0.952 23 R CA -0.455 55.731 56.100 0.144 0.000 0.842 23 R CB 1.718 32.074 30.300 0.094 0.000 1.163 23 R HN -0.020 nan 8.270 nan 0.000 0.450 24 V N 4.963 124.960 119.914 0.138 0.000 2.588 24 V HA 0.518 4.637 4.120 -0.001 0.000 0.304 24 V C -0.544 175.583 176.094 0.056 0.000 1.042 24 V CA -0.820 61.516 62.300 0.059 0.000 0.877 24 V CB 1.831 33.641 31.823 -0.021 0.000 0.996 24 V HN 0.718 nan 8.190 nan 0.000 0.425 25 R N 3.806 124.355 120.500 0.081 0.000 2.534 25 R HA 0.701 5.040 4.340 -0.001 0.000 0.301 25 R C -1.796 174.566 176.300 0.104 0.000 0.961 25 R CA -0.730 55.428 56.100 0.096 0.000 0.871 25 R CB 1.787 32.169 30.300 0.138 0.000 1.170 25 R HN 0.588 nan 8.270 nan 0.000 0.446 26 L N 5.220 126.517 121.223 0.122 0.000 2.307 26 L HA 0.503 4.843 4.340 -0.001 0.000 0.284 26 L C -1.754 175.244 176.870 0.213 0.000 1.023 26 L CA -0.632 54.328 54.840 0.201 0.000 0.810 26 L CB 1.536 43.758 42.059 0.270 0.000 1.231 26 L HN 0.609 nan 8.230 nan 0.000 0.423 27 L N 4.880 126.250 121.223 0.246 0.000 2.377 27 L HA 0.503 4.843 4.340 -0.001 0.000 0.270 27 L C -0.696 176.287 176.870 0.187 0.000 0.991 27 L CA -0.089 54.861 54.840 0.183 0.000 0.851 27 L CB 1.424 43.579 42.059 0.160 0.000 1.218 27 L HN 0.795 nan 8.230 nan 0.000 0.420 28 E N 5.772 126.086 120.200 0.190 0.000 2.146 28 E HA 0.559 4.909 4.350 -0.001 0.000 0.282 28 E C -1.054 175.546 176.600 -0.000 0.000 0.989 28 E CA -0.645 55.778 56.400 0.038 0.000 0.799 28 E CB 0.769 30.536 29.700 0.112 0.000 1.088 28 E HN 0.644 nan 8.360 nan 0.000 0.397 29 R N 2.737 123.163 120.500 -0.124 0.000 2.673 29 R HA 0.588 4.927 4.340 -0.001 0.000 0.281 29 R C -1.270 174.934 176.300 -0.161 0.000 0.991 29 R CA -0.859 55.203 56.100 -0.063 0.000 0.896 29 R CB 1.081 31.361 30.300 -0.033 0.000 1.201 29 R HN 0.348 nan 8.270 nan 0.000 0.457 30 C N 2.749 121.989 119.300 -0.101 0.000 2.351 30 C HA 0.628 5.088 4.460 -0.001 0.000 0.326 30 C C -0.476 174.337 174.990 -0.295 0.000 1.272 30 C CA -0.651 58.183 59.018 -0.306 0.000 1.650 30 C CB 0.179 27.883 27.740 -0.059 0.000 2.257 30 C HN 0.689 nan 8.230 nan 0.000 0.505 31 I N 3.287 123.560 120.570 -0.496 0.000 2.447 31 I HA 0.261 4.431 4.170 -0.001 0.000 0.287 31 I C 0.276 176.314 176.117 -0.132 0.000 1.023 31 I CA -0.331 60.838 61.300 -0.218 0.000 1.083 31 I CB 0.673 38.575 38.000 -0.163 0.000 1.245 31 I HN 0.682 nan 8.210 nan 0.000 0.434 32 Y N 6.758 127.087 120.300 0.049 0.000 2.392 32 Y HA 0.004 4.554 4.550 -0.000 0.000 0.249 32 Y C 1.484 177.502 175.900 0.196 0.000 1.032 32 Y CA 1.567 59.846 58.100 0.299 0.000 1.040 32 Y CB -0.042 38.611 38.460 0.322 0.000 1.029 32 Y HN 0.561 nan 8.280 nan 0.000 0.470 33 N N -0.388 118.054 118.700 -0.430 0.000 2.335 33 N HA -0.035 4.705 4.740 -0.001 0.000 0.197 33 N C 1.055 176.474 175.510 -0.152 0.000 1.045 33 N CA 1.178 53.987 53.050 -0.401 0.000 0.928 33 N CB -0.270 37.931 38.487 -0.477 0.000 1.118 33 N HN 0.492 nan 8.380 nan 0.000 0.471 34 Q N 0.261 120.005 119.800 -0.093 0.000 2.112 34 Q HA 0.163 4.503 4.340 -0.001 0.000 0.222 34 Q C -0.961 175.033 176.000 -0.010 0.000 0.798 34 Q CA -0.051 55.723 55.803 -0.047 0.000 1.060 34 Q CB 0.940 29.653 28.738 -0.042 0.000 1.184 34 Q HN 0.243 nan 8.270 nan 0.000 0.475 35 E N 1.104 121.316 120.200 0.020 0.000 2.191 35 E HA 0.135 4.485 4.350 -0.001 0.000 0.263 35 E C -1.250 175.394 176.600 0.073 0.000 0.881 35 E CA -0.379 56.057 56.400 0.060 0.000 0.757 35 E CB 1.319 31.081 29.700 0.103 0.000 1.147 35 E HN 0.178 nan 8.360 nan 0.000 0.414 36 E N 2.863 123.089 120.200 0.044 0.000 2.324 36 E HA 0.026 4.376 4.350 -0.001 0.000 0.271 36 E C 0.176 176.825 176.600 0.082 0.000 1.028 36 E CA 0.289 56.712 56.400 0.037 0.000 0.890 36 E CB 0.756 30.470 29.700 0.023 0.000 1.004 36 E HN 0.607 nan 8.360 nan 0.000 0.431 37 S N 3.324 119.091 115.700 0.113 0.000 2.545 37 S HA 0.140 4.610 4.470 -0.001 0.000 0.232 37 S C 0.380 175.069 174.600 0.147 0.000 1.070 37 S CA -0.041 58.245 58.200 0.144 0.000 0.923 37 S CB 0.918 64.240 63.200 0.204 0.000 0.806 37 S HN 0.347 nan 8.310 nan 0.000 0.506 38 V N 2.143 122.170 119.914 0.187 0.000 3.048 38 V HA 0.769 4.889 4.120 -0.001 0.000 0.303 38 V C -1.876 174.397 176.094 0.299 0.000 1.214 38 V CA -1.000 61.453 62.300 0.254 0.000 0.984 38 V CB 2.289 34.299 31.823 0.313 0.000 1.054 38 V HN 0.817 nan 8.190 nan 0.000 0.430 39 R N 4.131 124.821 120.500 0.317 0.000 2.817 39 R HA 0.726 5.065 4.340 -0.001 0.000 0.268 39 R C -2.180 174.275 176.300 0.259 0.000 1.027 39 R CA -0.746 55.512 56.100 0.264 0.000 0.928 39 R CB 1.964 32.333 30.300 0.115 0.000 1.228 39 R HN 0.690 nan 8.270 nan 0.000 0.469 40 F N 1.690 121.608 119.950 -0.055 0.000 2.496 40 F HA 0.384 4.911 4.527 -0.001 0.000 0.341 40 F C -1.323 174.393 175.800 -0.141 0.000 1.134 40 F CA -0.751 57.069 58.000 -0.299 0.000 0.968 40 F CB 1.769 40.315 39.000 -0.757 0.000 1.205 40 F HN 0.600 nan 8.300 nan 0.000 0.436 41 D N 3.241 123.193 120.400 -0.747 0.000 2.233 41 D HA 0.156 4.795 4.640 -0.001 0.000 0.240 41 D C 0.902 176.701 176.300 -0.835 0.000 1.074 41 D CA 0.057 53.749 54.000 -0.513 0.000 0.838 41 D CB 2.103 42.718 40.800 -0.308 0.000 1.124 41 D HN 0.616 nan 8.370 nan 0.000 0.475 42 S N 2.481 117.923 115.700 -0.429 0.000 2.447 42 S HA -0.140 4.330 4.470 -0.001 0.000 0.233 42 S C 1.063 175.539 174.600 -0.206 0.000 1.006 42 S CA 0.563 58.614 58.200 -0.249 0.000 0.957 42 S CB 0.151 63.394 63.200 0.072 0.000 0.773 42 S HN 0.419 nan 8.310 nan 0.000 0.507 43 D N 1.257 121.536 120.400 -0.201 0.000 2.224 43 D HA 0.050 4.690 4.640 -0.001 0.000 0.205 43 D C 1.827 178.030 176.300 -0.163 0.000 0.965 43 D CA 0.604 54.515 54.000 -0.149 0.000 0.852 43 D CB -0.017 40.702 40.800 -0.134 0.000 0.947 43 D HN 0.383 nan 8.370 nan 0.000 0.494 44 V N -0.695 119.073 119.914 -0.243 0.000 2.825 44 V HA 0.178 4.297 4.120 -0.001 0.000 0.246 44 V C 1.834 177.809 176.094 -0.198 0.000 1.068 44 V CA 1.045 63.223 62.300 -0.204 0.000 1.088 44 V CB 0.181 31.874 31.823 -0.216 0.000 0.733 44 V HN 0.338 nan 8.190 nan 0.000 0.468 45 G N 1.345 109.947 108.800 -0.329 0.000 2.176 45 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.253 45 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.253 45 G C 0.084 174.989 174.900 0.009 0.000 0.979 45 G CA 0.526 45.541 45.100 -0.141 0.000 0.641 45 G HN 0.757 nan 8.290 nan 0.000 0.530 46 E N -1.538 118.562 120.200 -0.168 0.000 2.416 46 E HA 0.580 4.930 4.350 -0.001 0.000 0.280 46 E C -0.877 175.777 176.600 0.089 0.000 1.055 46 E CA -1.415 55.074 56.400 0.148 0.000 0.825 46 E CB 0.597 30.400 29.700 0.172 0.000 1.312 46 E HN 0.150 nan 8.360 nan 0.000 0.452 47 Y N 0.706 121.226 120.300 0.367 0.000 2.497 47 Y HA 0.313 4.863 4.550 -0.000 0.000 0.334 47 Y C 0.421 176.431 175.900 0.183 0.000 1.199 47 Y CA 0.043 58.343 58.100 0.332 0.000 1.425 47 Y CB 0.723 39.454 38.460 0.451 0.000 1.291 47 Y HN 0.167 nan 8.280 nan 0.000 0.562 48 R N 1.737 122.412 120.500 0.291 0.000 2.574 48 R HA 0.559 4.899 4.340 -0.001 0.000 0.288 48 R C -0.886 175.517 176.300 0.172 0.000 1.004 48 R CA -1.255 54.947 56.100 0.170 0.000 0.895 48 R CB 1.732 32.079 30.300 0.078 0.000 1.191 48 R HN 0.751 nan 8.270 nan 0.000 0.444 49 A N 2.172 125.069 122.820 0.129 0.000 2.440 49 A HA 0.264 4.584 4.320 -0.001 0.000 0.251 49 A C 0.998 178.634 177.584 0.085 0.000 1.089 49 A CA -0.282 51.819 52.037 0.105 0.000 0.779 49 A CB 0.486 19.525 19.000 0.065 0.000 1.022 49 A HN 0.493 nan 8.150 nan 0.000 0.492 50 V N 1.814 121.781 119.914 0.089 0.000 3.125 50 V HA 0.089 4.209 4.120 -0.001 0.000 0.249 50 V C 1.191 177.320 176.094 0.059 0.000 1.113 50 V CA 1.830 64.171 62.300 0.068 0.000 1.106 50 V CB -0.553 31.313 31.823 0.071 0.000 0.768 50 V HN 1.101 nan 8.190 nan 0.000 0.468 51 T N -4.624 109.968 114.554 0.064 0.000 2.843 51 T HA 0.354 4.704 4.350 -0.001 0.000 0.302 51 T C 0.458 175.185 174.700 0.045 0.000 1.232 51 T CA -0.573 61.560 62.100 0.055 0.000 1.009 51 T CB 2.142 71.051 68.868 0.068 0.000 1.254 51 T HN -0.104 nan 8.240 nan 0.000 0.504 52 E N 0.305 120.525 120.200 0.033 0.000 2.171 52 E HA -0.093 4.257 4.350 -0.001 0.000 0.197 52 E C 1.854 178.457 176.600 0.006 0.000 0.997 52 E CA 0.602 57.012 56.400 0.016 0.000 0.810 52 E CB -0.253 29.454 29.700 0.011 0.000 0.738 52 E HN 0.527 nan 8.360 nan 0.000 0.467 53 L N 0.272 121.507 121.223 0.020 0.000 2.261 53 L HA -0.093 4.246 4.340 -0.001 0.000 0.216 53 L C 1.791 178.659 176.870 -0.004 0.000 1.114 53 L CA 1.802 56.644 54.840 0.003 0.000 0.777 53 L CB -0.795 41.286 42.059 0.036 0.000 0.910 53 L HN 0.124 nan 8.230 nan 0.000 0.440 54 G N -1.638 107.177 108.800 0.025 0.000 2.887 54 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.211 54 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.211 54 G C 1.599 176.479 174.900 -0.033 0.000 1.152 54 G CA -0.250 44.860 45.100 0.018 0.000 0.769 54 G HN 0.240 nan 8.290 nan 0.000 0.541 55 R N 0.792 121.278 120.500 -0.023 0.000 2.119 55 R HA -0.132 4.207 4.340 -0.001 0.000 0.246 55 R C -0.246 176.007 176.300 -0.077 0.000 1.146 55 R CA 1.855 57.938 56.100 -0.029 0.000 0.962 55 R CB -1.064 29.225 30.300 -0.018 0.000 0.863 55 R HN 0.305 nan 8.270 nan 0.000 0.442 56 P HA -0.142 nan 4.420 nan 0.000 0.215 56 P C 0.437 177.587 177.300 -0.250 0.000 1.153 56 P CA 1.342 64.345 63.100 -0.162 0.000 0.853 56 P CB -0.025 31.566 31.700 -0.182 0.000 0.788 57 D N -0.708 119.459 120.400 -0.389 0.000 2.123 57 D HA -0.072 4.567 4.640 -0.001 0.000 0.200 57 D C 2.024 177.906 176.300 -0.696 0.000 0.976 57 D CA 1.373 54.868 54.000 -0.841 0.000 0.831 57 D CB -0.786 39.288 40.800 -1.210 0.000 0.974 57 D HN 0.049 nan 8.370 nan 0.000 0.469 58 A N 1.222 123.885 122.820 -0.262 0.000 1.908 58 A HA -0.255 4.065 4.320 -0.001 0.000 0.218 58 A C 2.140 179.748 177.584 0.041 0.000 1.181 58 A CA 1.984 54.041 52.037 0.033 0.000 0.627 58 A CB -0.630 18.446 19.000 0.127 0.000 0.818 58 A HN 0.283 nan 8.150 nan 0.000 0.445 59 E N -1.809 118.382 120.200 -0.015 0.000 2.047 59 E HA -0.219 4.130 4.350 -0.001 0.000 0.191 59 E C 1.909 178.539 176.600 0.050 0.000 0.987 59 E CA 1.330 57.746 56.400 0.027 0.000 0.799 59 E CB -0.361 29.343 29.700 0.007 0.000 0.752 59 E HN 0.660 nan 8.360 nan 0.000 0.449 60 Y N 0.183 120.373 120.300 -0.182 0.000 2.114 60 Y HA -0.233 4.316 4.550 -0.001 0.000 0.284 60 Y C 1.774 177.652 175.900 -0.037 0.000 1.143 60 Y CA 1.766 59.763 58.100 -0.172 0.000 1.135 60 Y CB -0.566 37.695 38.460 -0.331 0.000 0.980 60 Y HN 0.220 nan 8.280 nan 0.000 0.499 61 W N 0.684 121.821 121.300 -0.271 0.000 2.402 61 W HA -0.142 4.518 4.660 -0.001 0.000 0.286 61 W C 1.881 178.305 176.519 -0.159 0.000 1.221 61 W CA 1.131 58.226 57.345 -0.416 0.000 1.257 61 W CB -1.308 27.724 29.460 -0.712 0.000 1.120 61 W HN 0.201 nan 8.180 nan 0.000 0.551 62 N N 0.075 118.895 118.700 0.200 0.000 2.512 62 N HA -0.112 4.628 4.740 -0.001 0.000 0.183 62 N C 1.677 177.255 175.510 0.113 0.000 1.073 62 N CA 1.431 54.611 53.050 0.217 0.000 0.911 62 N CB -0.464 38.156 38.487 0.222 0.000 0.964 62 N HN 0.105 nan 8.380 nan 0.000 0.447 63 S N -0.680 115.052 115.700 0.053 0.000 2.593 63 S HA 0.098 4.568 4.470 -0.001 0.000 0.217 63 S C 0.568 175.168 174.600 0.001 0.000 0.966 63 S CA -0.153 58.067 58.200 0.033 0.000 0.914 63 S CB 0.022 63.247 63.200 0.043 0.000 0.776 63 S HN 0.158 nan 8.310 nan 0.000 0.523 64 Q N 2.158 121.948 119.800 -0.016 0.000 2.636 64 Q HA 0.255 4.595 4.340 -0.001 0.000 0.233 64 Q C 1.031 177.035 176.000 0.007 0.000 1.143 64 Q CA -0.659 55.125 55.803 -0.032 0.000 0.969 64 Q CB 1.063 29.743 28.738 -0.096 0.000 1.185 64 Q HN 0.428 nan 8.270 nan 0.000 0.546 65 K N 1.137 121.547 120.400 0.017 0.000 2.127 65 K HA -0.272 4.047 4.320 -0.001 0.000 0.208 65 K C 0.201 176.807 176.600 0.011 0.000 1.047 65 K CA 1.687 57.989 56.287 0.025 0.000 0.927 65 K CB 0.036 32.549 32.500 0.022 0.000 0.716 65 K HN 0.405 nan 8.250 nan 0.000 0.450 66 D N 1.534 121.932 120.400 -0.005 0.000 2.084 66 D HA -0.147 4.492 4.640 -0.001 0.000 0.194 66 D C 2.158 178.438 176.300 -0.033 0.000 0.990 66 D CA 1.119 55.109 54.000 -0.017 0.000 0.826 66 D CB -0.373 40.414 40.800 -0.022 0.000 0.971 66 D HN 0.172 nan 8.370 nan 0.000 0.453 67 L N 0.852 122.050 121.223 -0.042 0.000 1.990 67 L HA -0.189 4.150 4.340 -0.001 0.000 0.213 67 L C 2.215 179.046 176.870 -0.065 0.000 1.072 67 L CA 1.450 56.249 54.840 -0.068 0.000 0.755 67 L CB -0.764 41.250 42.059 -0.076 0.000 0.889 67 L HN -0.048 nan 8.230 nan 0.000 0.432 68 L N -0.012 121.211 121.223 0.001 0.000 2.042 68 L HA -0.246 4.094 4.340 -0.001 0.000 0.210 68 L C 2.658 179.520 176.870 -0.014 0.000 1.076 68 L CA 2.198 57.051 54.840 0.021 0.000 0.749 68 L CB -0.987 41.136 42.059 0.105 0.000 0.893 68 L HN 0.597 nan 8.230 nan 0.000 0.432 69 E N -1.502 118.694 120.200 -0.006 0.000 2.072 69 E HA -0.260 4.090 4.350 -0.001 0.000 0.191 69 E C 2.139 178.718 176.600 -0.035 0.000 0.985 69 E CA 0.924 57.321 56.400 -0.005 0.000 0.801 69 E CB -0.133 29.566 29.700 -0.000 0.000 0.750 69 E HN 0.448 nan 8.360 nan 0.000 0.452 70 Q N 0.818 120.578 119.800 -0.065 0.000 2.050 70 Q HA -0.197 4.142 4.340 -0.001 0.000 0.202 70 Q C 2.160 178.080 176.000 -0.134 0.000 0.980 70 Q CA 1.428 57.178 55.803 -0.088 0.000 0.840 70 Q CB -0.147 28.530 28.738 -0.101 0.000 0.898 70 Q HN 0.067 nan 8.270 nan 0.000 0.424 71 R N 0.486 120.850 120.500 -0.227 0.000 2.081 71 R HA -0.018 4.322 4.340 -0.001 0.000 0.235 71 R C 2.396 178.564 176.300 -0.219 0.000 1.131 71 R CA 1.652 57.504 56.100 -0.412 0.000 0.960 71 R CB -0.302 29.436 30.300 -0.937 0.000 0.856 71 R HN 0.266 nan 8.270 nan 0.000 0.436 72 R N -0.931 119.531 120.500 -0.063 0.000 2.193 72 R HA -0.012 4.327 4.340 -0.001 0.000 0.229 72 R C 1.604 177.949 176.300 0.075 0.000 1.110 72 R CA 1.276 57.440 56.100 0.107 0.000 0.988 72 R CB -0.081 30.285 30.300 0.111 0.000 0.871 72 R HN 0.181 nan 8.270 nan 0.000 0.458 73 A N 0.030 122.866 122.820 0.027 0.000 2.308 73 A HA 0.294 4.613 4.320 -0.001 0.000 0.217 73 A C 1.960 179.575 177.584 0.052 0.000 1.216 73 A CA 0.511 52.569 52.037 0.036 0.000 0.864 73 A CB 0.094 19.103 19.000 0.015 0.000 0.902 73 A HN 0.290 nan 8.150 nan 0.000 0.499 74 A N -0.431 122.417 122.820 0.047 0.000 2.019 74 A HA -0.031 4.289 4.320 -0.001 0.000 0.219 74 A C 2.062 179.758 177.584 0.188 0.000 1.164 74 A CA 1.544 53.639 52.037 0.098 0.000 0.644 74 A CB -0.765 18.247 19.000 0.020 0.000 0.805 74 A HN 0.515 nan 8.150 nan 0.000 0.449 75 V N 0.190 120.195 119.914 0.151 0.000 2.568 75 V HA -0.242 3.877 4.120 -0.001 0.000 0.253 75 V C 1.781 177.952 176.094 0.129 0.000 1.072 75 V CA 2.620 65.001 62.300 0.135 0.000 1.084 75 V CB -0.469 31.418 31.823 0.106 0.000 0.676 75 V HN 0.596 nan 8.190 nan 0.000 0.469 76 D N -0.970 119.502 120.400 0.119 0.000 2.468 76 D HA -0.037 4.603 4.640 -0.001 0.000 0.243 76 D C 2.211 178.594 176.300 0.138 0.000 0.994 76 D CA 1.721 55.789 54.000 0.114 0.000 0.932 76 D CB -0.680 40.167 40.800 0.078 0.000 1.078 76 D HN 0.599 nan 8.370 nan 0.000 0.473 77 T N -1.610 113.013 114.554 0.115 0.000 3.007 77 T HA -0.156 4.193 4.350 -0.001 0.000 0.270 77 T C 1.758 176.575 174.700 0.195 0.000 1.107 77 T CA 0.814 62.970 62.100 0.094 0.000 1.118 77 T CB -0.152 68.734 68.868 0.030 0.000 0.889 77 T HN 0.106 nan 8.240 nan 0.000 0.506 78 Y N -0.122 120.230 120.300 0.087 0.000 2.583 78 Y HA 0.303 4.853 4.550 -0.000 0.000 0.270 78 Y C 2.514 178.525 175.900 0.186 0.000 1.113 78 Y CA -0.612 57.552 58.100 0.106 0.000 1.307 78 Y CB -0.304 38.159 38.460 0.004 0.000 1.369 78 Y HN 0.222 nan 8.280 nan 0.000 0.506 79 c N 1.783 120.406 118.600 0.038 0.000 2.491 79 c HA -0.104 4.466 4.570 -0.001 0.000 0.283 79 c C 2.671 176.957 174.090 0.328 0.000 1.238 79 c CA 1.510 57.879 56.329 0.066 0.000 1.735 79 c CB -1.192 41.332 42.510 0.023 0.000 2.080 79 c HN 0.516 nan 8.230 nan 0.000 0.463 80 R N -0.234 120.446 120.500 0.300 0.000 2.105 80 R HA -0.185 4.155 4.340 -0.001 0.000 0.239 80 R C 2.108 178.520 176.300 0.186 0.000 1.135 80 R CA 2.003 58.253 56.100 0.251 0.000 0.967 80 R CB -0.693 29.702 30.300 0.159 0.000 0.861 80 R HN 0.728 nan 8.270 nan 0.000 0.442 81 H N 1.315 120.439 119.070 0.090 0.000 2.270 81 H HA -0.060 4.496 4.556 -0.001 0.000 0.299 81 H C 1.710 177.055 175.328 0.028 0.000 1.077 81 H CA 1.951 58.032 56.048 0.055 0.000 1.294 81 H CB -0.204 29.590 29.762 0.053 0.000 1.371 81 H HN 0.080 nan 8.280 nan 0.000 0.491 82 N N -0.407 118.176 118.700 -0.194 0.000 2.289 82 N HA -0.181 4.559 4.740 -0.001 0.000 0.184 82 N C 1.734 177.115 175.510 -0.216 0.000 1.016 82 N CA 1.188 54.073 53.050 -0.274 0.000 0.872 82 N CB -0.611 37.747 38.487 -0.216 0.000 0.973 82 N HN 0.476 nan 8.380 nan 0.000 0.433 83 Y N 1.344 121.475 120.300 -0.281 0.000 2.145 83 Y HA -0.066 4.484 4.550 -0.001 0.000 0.286 83 Y C 2.379 178.056 175.900 -0.371 0.000 1.145 83 Y CA 1.892 59.708 58.100 -0.472 0.000 1.148 83 Y CB -0.688 37.294 38.460 -0.797 0.000 0.981 83 Y HN 0.017 nan 8.280 nan 0.000 0.507 84 G N -0.835 107.962 108.800 -0.005 0.000 2.443 84 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.219 84 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.219 84 G C 1.654 176.448 174.900 -0.177 0.000 1.131 84 G CA 1.128 46.198 45.100 -0.050 0.000 0.775 84 G HN 0.374 nan 8.290 nan 0.000 0.547 85 V N 0.761 120.521 119.914 -0.256 0.000 2.427 85 V HA 0.039 4.159 4.120 -0.001 0.000 0.248 85 V C 2.648 178.599 176.094 -0.238 0.000 1.051 85 V CA 1.987 64.151 62.300 -0.226 0.000 1.048 85 V CB -0.192 31.460 31.823 -0.286 0.000 0.666 85 V HN 0.452 nan 8.190 nan 0.000 0.456 86 G N -1.429 107.098 108.800 -0.454 0.000 3.192 86 G HA2 0.034 3.994 3.960 -0.001 0.000 0.239 86 G HA3 0.034 3.994 3.960 -0.001 0.000 0.239 86 G C 1.165 175.429 174.900 -1.061 0.000 1.084 86 G CA 0.432 44.960 45.100 -0.953 0.000 0.784 86 G HN 0.491 nan 8.290 nan 0.000 0.540 87 E N 1.773 121.546 120.200 -0.711 0.000 2.086 87 E HA -0.285 4.065 4.350 -0.001 0.000 0.200 87 E C 2.604 178.937 176.600 -0.444 0.000 1.012 87 E CA 2.028 58.047 56.400 -0.634 0.000 0.812 87 E CB -0.125 29.300 29.700 -0.457 0.000 0.743 87 E HN 0.462 nan 8.360 nan 0.000 0.453 88 S N 0.135 115.640 115.700 -0.325 0.000 2.383 88 S HA -0.197 4.273 4.470 -0.001 0.000 0.229 88 S C 1.658 176.217 174.600 -0.068 0.000 1.030 88 S CA 1.401 59.522 58.200 -0.132 0.000 1.002 88 S CB -0.726 62.472 63.200 -0.003 0.000 0.829 88 S HN 0.523 nan 8.310 nan 0.000 0.467 89 F N 1.424 121.287 119.950 -0.146 0.000 2.653 89 F HA 0.509 5.035 4.527 -0.001 0.000 0.304 89 F C 1.475 177.156 175.800 -0.199 0.000 1.092 89 F CA -0.010 57.880 58.000 -0.183 0.000 1.279 89 F CB -0.406 38.452 39.000 -0.237 0.000 1.044 89 F HN 0.322 nan 8.300 nan 0.000 0.564 90 T N -3.531 110.835 114.554 -0.313 0.000 3.330 90 T HA 0.119 4.469 4.350 -0.001 0.000 0.240 90 T C 1.551 176.283 174.700 0.052 0.000 0.988 90 T CA 0.829 62.891 62.100 -0.064 0.000 1.253 90 T CB -0.786 67.975 68.868 -0.179 0.000 1.163 90 T HN -0.036 nan 8.240 nan 0.000 0.382 91 V N 2.251 122.068 119.914 -0.161 0.000 2.392 91 V HA -0.108 4.011 4.120 -0.001 0.000 0.249 91 V C 2.441 178.525 176.094 -0.016 0.000 1.059 91 V CA 2.022 64.252 62.300 -0.117 0.000 1.051 91 V CB -0.857 30.791 31.823 -0.291 0.000 0.658 91 V HN 0.529 nan 8.190 nan 0.000 0.455 92 Q N -1.054 118.726 119.800 -0.033 0.000 2.319 92 Q HA 0.144 4.483 4.340 -0.001 0.000 0.202 92 Q C 1.066 177.118 176.000 0.088 0.000 0.896 92 Q CA -0.193 55.621 55.803 0.017 0.000 0.942 92 Q CB 0.263 28.990 28.738 -0.018 0.000 1.083 92 Q HN 0.502 nan 8.270 nan 0.000 0.510 93 R N 1.263 121.856 120.500 0.155 0.000 2.537 93 R HA 0.171 4.510 4.340 -0.001 0.000 0.280 93 R C -0.783 175.729 176.300 0.353 0.000 1.058 93 R CA 0.526 56.747 56.100 0.201 0.000 1.057 93 R CB 0.425 30.798 30.300 0.122 0.000 0.973 93 R HN -0.030 nan 8.270 nan 0.000 0.438 94 R N 2.846 123.511 120.500 0.274 0.000 2.522 94 R HA 0.363 4.702 4.340 -0.001 0.000 0.283 94 R C -1.701 174.766 176.300 0.278 0.000 1.074 94 R CA -0.677 55.615 56.100 0.321 0.000 0.925 94 R CB 2.466 32.895 30.300 0.215 0.000 1.205 94 R HN 0.325 nan 8.270 nan 0.000 0.436 95 V N 2.227 122.356 119.914 0.358 0.000 2.482 95 V HA 0.247 4.367 4.120 -0.001 0.000 0.295 95 V C -0.093 176.124 176.094 0.205 0.000 1.026 95 V CA -0.865 61.584 62.300 0.248 0.000 0.856 95 V CB 1.692 33.662 31.823 0.246 0.000 1.001 95 V HN 0.716 nan 8.190 nan 0.000 0.424 96 E N 6.910 127.183 120.200 0.121 0.000 2.414 96 E HA 0.165 4.515 4.350 -0.001 0.000 0.263 96 E C -2.188 174.419 176.600 0.011 0.000 1.000 96 E CA -1.240 55.180 56.400 0.033 0.000 0.914 96 E CB 1.029 30.754 29.700 0.041 0.000 0.948 96 E HN 0.449 nan 8.360 nan 0.000 0.444 97 P HA 0.084 nan 4.420 nan 0.000 0.278 97 P C -1.251 176.053 177.300 0.006 0.000 1.238 97 P CA -0.164 62.926 63.100 -0.017 0.000 0.794 97 P CB 0.827 32.350 31.700 -0.295 0.000 0.955 98 K N 2.103 122.545 120.400 0.070 0.000 2.227 98 K HA 0.385 4.705 4.320 -0.001 0.000 0.280 98 K C -1.027 175.601 176.600 0.046 0.000 1.041 98 K CA -0.587 55.735 56.287 0.057 0.000 0.905 98 K CB 0.477 33.025 32.500 0.080 0.000 1.068 98 K HN 0.205 nan 8.250 nan 0.000 0.470 99 V N 3.127 123.055 119.914 0.024 0.000 2.495 99 V HA 0.473 4.593 4.120 -0.001 0.000 0.298 99 V C -0.312 175.815 176.094 0.055 0.000 1.031 99 V CA -0.800 61.509 62.300 0.014 0.000 0.871 99 V CB 1.609 33.408 31.823 -0.040 0.000 0.988 99 V HN 0.903 nan 8.190 nan 0.000 0.432 100 T N 3.403 118.012 114.554 0.093 0.000 2.923 100 T HA 0.681 5.030 4.350 -0.001 0.000 0.311 100 T C -1.645 173.167 174.700 0.186 0.000 1.183 100 T CA -0.269 61.931 62.100 0.167 0.000 1.020 100 T CB 1.821 70.828 68.868 0.231 0.000 1.165 100 T HN 0.404 nan 8.240 nan 0.000 0.482 101 V N 6.135 126.189 119.914 0.233 0.000 2.487 101 V HA 0.770 4.889 4.120 -0.001 0.000 0.298 101 V C -1.250 175.038 176.094 0.322 0.000 1.028 101 V CA -0.583 61.832 62.300 0.192 0.000 0.860 101 V CB 1.045 33.029 31.823 0.269 0.000 0.991 101 V HN 0.906 nan 8.190 nan 0.000 0.427 102 Y N 4.219 124.595 120.300 0.127 0.000 2.609 102 Y HA 0.829 5.379 4.550 -0.001 0.000 0.336 102 Y C -3.095 172.700 175.900 -0.175 0.000 1.129 102 Y CA -3.096 55.036 58.100 0.053 0.000 1.040 102 Y CB 1.517 40.031 38.460 0.090 0.000 1.310 102 Y HN 0.404 nan 8.280 nan 0.000 0.460 103 P HA 0.096 nan 4.420 nan 0.000 0.278 103 P C -0.149 177.139 177.300 -0.021 0.000 1.238 103 P CA -0.125 62.803 63.100 -0.286 0.000 0.794 103 P CB 1.850 33.373 31.700 -0.297 0.000 0.955 104 S N 1.327 116.968 115.700 -0.098 0.000 2.568 104 S HA 0.023 4.493 4.470 -0.001 0.000 0.282 104 S C 1.128 175.749 174.600 0.034 0.000 1.338 104 S CA -0.129 58.069 58.200 -0.003 0.000 1.045 104 S CB 0.090 63.253 63.200 -0.062 0.000 0.873 104 S HN 0.242 nan 8.310 nan 0.000 0.516 105 K N 1.745 122.185 120.400 0.066 0.000 2.432 105 K HA 0.021 4.341 4.320 -0.001 0.000 0.196 105 K C 1.966 178.580 176.600 0.022 0.000 1.038 105 K CA 1.174 57.489 56.287 0.047 0.000 0.986 105 K CB -0.229 32.301 32.500 0.049 0.000 0.782 105 K HN 0.806 nan 8.250 nan 0.000 0.485 106 T N -2.014 112.546 114.554 0.010 0.000 2.837 106 T HA -0.070 4.280 4.350 -0.001 0.000 0.242 106 T C 0.146 174.840 174.700 -0.009 0.000 1.044 106 T CA -0.267 61.832 62.100 -0.002 0.000 1.202 106 T CB -0.100 68.762 68.868 -0.010 0.000 0.905 106 T HN 0.001 nan 8.240 nan 0.000 0.413 107 Q N 2.101 121.886 119.800 -0.025 0.000 2.436 107 Q HA -0.091 4.249 4.340 -0.001 0.000 0.362 107 Q C -1.741 174.252 176.000 -0.011 0.000 1.423 107 Q CA 0.687 56.475 55.803 -0.025 0.000 1.014 107 Q CB -1.632 27.098 28.738 -0.013 0.000 1.177 107 Q HN 0.577 nan 8.270 nan 0.000 0.324 108 P HA -0.108 nan 4.420 nan 0.000 0.203 108 P C 0.849 178.148 177.300 -0.002 0.000 1.202 108 P CA 0.617 63.705 63.100 -0.019 0.000 0.917 108 P CB -0.154 31.523 31.700 -0.039 0.000 0.750 109 L N -0.966 120.252 121.223 -0.008 0.000 2.477 109 L HA 0.138 4.478 4.340 -0.001 0.000 0.272 109 L C 1.401 178.349 176.870 0.131 0.000 1.157 109 L CA -0.757 54.108 54.840 0.042 0.000 0.889 109 L CB -0.391 41.661 42.059 -0.012 0.000 1.158 109 L HN -0.103 nan 8.230 nan 0.000 0.473 110 Q N 2.663 122.518 119.800 0.092 0.000 1.575 110 Q HA -0.250 4.090 4.340 -0.001 0.000 0.488 110 Q C 0.866 176.970 176.000 0.174 0.000 1.023 110 Q CA 2.130 57.989 55.803 0.095 0.000 0.865 110 Q CB -0.729 28.003 28.738 -0.009 0.000 0.953 110 Q HN 0.749 nan 8.270 nan 0.000 0.380 111 H N 0.450 119.503 119.070 -0.029 0.000 4.787 111 H HA -0.003 4.553 4.556 -0.001 0.000 0.172 111 H C -0.372 174.696 175.328 -0.435 0.000 1.110 111 H CA -0.349 55.593 56.048 -0.177 0.000 1.314 111 H CB -0.809 28.829 29.762 -0.206 0.000 1.491 111 H HN 0.185 nan 8.280 nan 0.000 0.894 112 H N 0.802 119.908 119.070 0.061 0.000 3.042 112 H HA 0.098 4.654 4.556 -0.001 0.000 0.345 112 H C -0.818 174.466 175.328 -0.073 0.000 1.052 112 H CA -0.667 55.367 56.048 -0.023 0.000 1.311 112 H CB 1.362 31.101 29.762 -0.038 0.000 1.810 112 H HN 0.474 nan 8.280 nan 0.000 0.505 113 N N 3.897 122.576 118.700 -0.035 0.000 2.446 113 N HA 0.214 4.954 4.740 -0.001 0.000 0.265 113 N C -0.751 174.601 175.510 -0.262 0.000 0.975 113 N CA -0.450 52.512 53.050 -0.146 0.000 0.928 113 N CB 1.381 39.758 38.487 -0.183 0.000 1.160 113 N HN 0.372 nan 8.380 nan 0.000 0.495 114 L N 5.938 127.019 121.223 -0.238 0.000 2.283 114 L HA 0.353 4.693 4.340 -0.001 0.000 0.287 114 L C -0.711 175.926 176.870 -0.387 0.000 1.073 114 L CA -0.459 54.210 54.840 -0.286 0.000 0.822 114 L CB 0.400 42.346 42.059 -0.187 0.000 1.186 114 L HN 0.517 nan 8.230 nan 0.000 0.436 115 L N 5.471 126.374 121.223 -0.534 0.000 2.334 115 L HA 0.464 4.804 4.340 -0.001 0.000 0.277 115 L C -0.392 176.270 176.870 -0.347 0.000 1.075 115 L CA -0.725 53.766 54.840 -0.581 0.000 0.804 115 L CB 1.856 43.420 42.059 -0.826 0.000 1.174 115 L HN 0.297 nan 8.230 nan 0.000 0.438 116 V N 1.701 121.421 119.914 -0.323 0.000 2.448 116 V HA 0.229 4.349 4.120 -0.001 0.000 0.295 116 V C -0.410 175.569 176.094 -0.193 0.000 1.025 116 V CA -0.615 61.516 62.300 -0.282 0.000 0.859 116 V CB 1.832 33.303 31.823 -0.586 0.000 0.988 116 V HN 0.872 nan 8.190 nan 0.000 0.431 117 c N 4.894 123.527 118.600 0.054 0.000 2.258 117 c HA 0.596 5.166 4.570 -0.001 0.000 0.321 117 c C 0.741 174.810 174.090 -0.035 0.000 1.168 117 c CA -0.343 55.973 56.329 -0.022 0.000 1.531 117 c CB -0.134 42.275 42.510 -0.168 0.000 2.095 117 c HN 0.940 nan 8.230 nan 0.000 0.449 118 S N 4.509 120.205 115.700 -0.006 0.000 2.465 118 S HA 0.628 5.098 4.470 -0.001 0.000 0.279 118 S C -0.555 174.094 174.600 0.081 0.000 1.201 118 S CA -0.324 57.935 58.200 0.097 0.000 1.053 118 S CB 0.429 63.781 63.200 0.254 0.000 0.953 118 S HN 0.706 nan 8.310 nan 0.000 0.488 119 V N 5.915 125.883 119.914 0.089 0.000 2.380 119 V HA 0.559 4.679 4.120 -0.001 0.000 0.286 119 V C -0.006 176.248 176.094 0.266 0.000 1.015 119 V CA -0.558 61.784 62.300 0.070 0.000 0.834 119 V CB 0.920 32.693 31.823 -0.083 0.000 1.009 119 V HN 0.979 nan 8.190 nan 0.000 0.428 120 S N 2.330 118.195 115.700 0.276 0.000 2.740 120 S HA 0.840 5.309 4.470 -0.001 0.000 0.300 120 S C 0.863 175.658 174.600 0.325 0.000 1.147 120 S CA -0.098 58.301 58.200 0.331 0.000 0.871 120 S CB 1.759 65.070 63.200 0.185 0.000 1.173 120 S HN 2.058 nan 8.310 nan 0.000 0.510 121 G N 0.320 109.228 108.800 0.180 0.000 2.212 121 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.267 121 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.267 121 G C -0.142 174.869 174.900 0.185 0.000 1.002 121 G CA 0.962 46.139 45.100 0.127 0.000 0.729 121 G HN 1.394 nan 8.290 nan 0.000 0.517 122 F N -1.669 118.356 119.950 0.125 0.000 2.380 122 F HA 0.868 5.394 4.527 -0.001 0.000 0.319 122 F C -0.127 175.893 175.800 0.367 0.000 1.113 122 F CA -2.766 55.291 58.000 0.094 0.000 1.056 122 F CB 0.951 39.827 39.000 -0.208 0.000 1.289 122 F HN 0.164 nan 8.300 nan 0.000 0.515 123 Y N 1.408 121.969 120.300 0.435 0.000 2.474 123 Y HA 0.395 4.945 4.550 -0.001 0.000 0.326 123 Y C -2.918 173.298 175.900 0.527 0.000 1.160 123 Y CA -2.209 56.167 58.100 0.460 0.000 1.056 123 Y CB 2.048 40.735 38.460 0.378 0.000 1.330 123 Y HN 0.545 nan 8.280 nan 0.000 0.447 124 P HA 0.166 nan 4.420 nan 0.000 0.277 124 P C 0.395 177.358 177.300 -0.562 0.000 1.276 124 P CA 0.488 63.003 63.100 -0.975 0.000 0.788 124 P CB 0.991 32.276 31.700 -0.692 0.000 1.114 125 G N -0.642 107.486 108.800 -1.120 0.000 2.471 125 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.219 125 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.219 125 G C 0.898 175.526 174.900 -0.453 0.000 1.125 125 G CA 0.341 44.563 45.100 -1.464 0.000 0.775 125 G HN 0.601 nan 8.290 nan 0.000 0.548 126 S N 0.025 115.531 115.700 -0.324 0.000 2.498 126 S HA 0.456 4.926 4.470 -0.001 0.000 0.281 126 S C -0.402 174.134 174.600 -0.106 0.000 1.265 126 S CA -0.273 57.815 58.200 -0.188 0.000 1.071 126 S CB -0.036 63.044 63.200 -0.200 0.000 0.894 126 S HN 0.281 nan 8.310 nan 0.000 0.491 127 I N 3.471 124.003 120.570 -0.064 0.000 2.828 127 I HA 0.373 4.543 4.170 -0.001 0.000 0.295 127 I C -1.581 174.490 176.117 -0.077 0.000 1.459 127 I CA -0.476 60.782 61.300 -0.069 0.000 1.015 127 I CB 2.001 39.905 38.000 -0.161 0.000 1.345 127 I HN 0.576 nan 8.210 nan 0.000 0.449 128 E N 5.434 125.586 120.200 -0.081 0.000 2.191 128 E HA 0.529 4.879 4.350 -0.001 0.000 0.263 128 E C -1.528 175.026 176.600 -0.076 0.000 0.881 128 E CA -0.672 55.693 56.400 -0.059 0.000 0.757 128 E CB 2.644 32.325 29.700 -0.033 0.000 1.147 128 E HN 0.261 nan 8.360 nan 0.000 0.414 129 V N 4.311 124.180 119.914 -0.075 0.000 2.378 129 V HA 0.448 4.568 4.120 -0.001 0.000 0.288 129 V C -0.088 175.960 176.094 -0.078 0.000 1.016 129 V CA -0.665 61.571 62.300 -0.108 0.000 0.840 129 V CB 1.249 32.993 31.823 -0.132 0.000 0.994 129 V HN 0.584 nan 8.190 nan 0.000 0.431 130 R N 2.697 123.160 120.500 -0.062 0.000 2.854 130 R HA 0.572 4.911 4.340 -0.001 0.000 0.271 130 R C -1.658 174.624 176.300 -0.031 0.000 0.996 130 R CA -0.673 55.418 56.100 -0.014 0.000 0.961 130 R CB 2.611 32.960 30.300 0.081 0.000 1.182 130 R HN 0.602 nan 8.270 nan 0.000 0.479 131 W N 1.287 122.549 121.300 -0.063 0.000 2.632 131 W HA 0.471 5.131 4.660 -0.001 0.000 0.328 131 W C -0.953 175.482 176.519 -0.140 0.000 1.044 131 W CA -0.375 56.995 57.345 0.042 0.000 1.225 131 W CB 1.334 30.803 29.460 0.015 0.000 1.396 131 W HN 0.322 nan 8.180 nan 0.000 0.499 132 F N 2.094 122.294 119.950 0.417 0.000 2.565 132 F HA 0.474 5.001 4.527 -0.001 0.000 0.313 132 F C -0.057 175.862 175.800 0.198 0.000 1.091 132 F CA -1.378 56.760 58.000 0.231 0.000 0.915 132 F CB 2.057 41.130 39.000 0.121 0.000 1.208 132 F HN 0.102 nan 8.300 nan 0.000 0.453 133 R N 2.316 122.941 120.500 0.208 0.000 2.310 133 R HA 0.375 4.715 4.340 -0.001 0.000 0.316 133 R C -0.520 175.738 176.300 -0.070 0.000 1.004 133 R CA -0.169 55.868 56.100 -0.105 0.000 0.900 133 R CB -0.056 30.153 30.300 -0.152 0.000 1.152 133 R HN 0.946 nan 8.270 nan 0.000 0.513 134 N N 2.980 121.629 118.700 -0.087 0.000 2.783 134 N HA -0.200 4.540 4.740 -0.001 0.000 0.247 134 N C 0.409 175.937 175.510 0.030 0.000 1.089 134 N CA 0.451 53.476 53.050 -0.041 0.000 0.690 134 N CB -0.645 37.803 38.487 -0.065 0.000 0.991 134 N HN 1.053 nan 8.380 nan 0.000 0.552 135 G N -0.254 108.595 108.800 0.083 0.000 2.184 135 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.264 135 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.264 135 G C -0.180 174.864 174.900 0.241 0.000 0.975 135 G CA 0.841 45.994 45.100 0.089 0.000 0.642 135 G HN 0.708 nan 8.290 nan 0.000 0.536 136 Q N 0.050 120.019 119.800 0.282 0.000 2.333 136 Q HA 0.695 5.034 4.340 -0.001 0.000 0.268 136 Q C -0.160 175.953 176.000 0.188 0.000 1.007 136 Q CA -0.875 55.080 55.803 0.253 0.000 0.810 136 Q CB 2.114 30.917 28.738 0.108 0.000 1.264 136 Q HN 0.391 nan 8.270 nan 0.000 0.452 137 E N 2.077 122.269 120.200 -0.012 0.000 2.467 137 E HA -0.071 4.278 4.350 -0.001 0.000 0.264 137 E C -0.598 175.854 176.600 -0.246 0.000 1.020 137 E CA 0.345 56.388 56.400 -0.595 0.000 0.945 137 E CB 0.686 30.008 29.700 -0.630 0.000 0.942 137 E HN 0.458 nan 8.360 nan 0.000 0.449 138 E N 3.097 123.157 120.200 -0.232 0.000 2.166 138 E HA 0.125 4.475 4.350 -0.001 0.000 0.275 138 E C -0.295 176.263 176.600 -0.071 0.000 0.941 138 E CA -0.440 55.916 56.400 -0.072 0.000 0.784 138 E CB 1.827 31.535 29.700 0.014 0.000 1.115 138 E HN 0.359 nan 8.360 nan 0.000 0.399 139 K N 1.006 121.378 120.400 -0.047 0.000 2.225 139 K HA 0.240 4.560 4.320 -0.001 0.000 0.204 139 K C 0.672 177.257 176.600 -0.026 0.000 1.047 139 K CA 0.402 56.667 56.287 -0.037 0.000 0.970 139 K CB 0.128 32.608 32.500 -0.032 0.000 0.939 139 K HN 0.480 nan 8.250 nan 0.000 0.472 140 A N -0.362 122.443 122.820 -0.025 0.000 2.287 140 A HA 0.524 4.844 4.320 -0.001 0.000 0.273 140 A C 1.179 178.736 177.584 -0.045 0.000 1.091 140 A CA 0.207 52.226 52.037 -0.029 0.000 0.817 140 A CB -0.389 18.597 19.000 -0.023 0.000 1.069 140 A HN 0.541 nan 8.150 nan 0.000 0.492 141 G N -1.037 107.729 108.800 -0.057 0.000 2.245 141 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.264 141 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.264 141 G C 0.326 175.164 174.900 -0.103 0.000 0.985 141 G CA 0.399 45.446 45.100 -0.089 0.000 0.625 141 G HN 1.437 nan 8.290 nan 0.000 0.536 142 V N 0.930 120.804 119.914 -0.066 0.000 2.488 142 V HA 0.580 4.700 4.120 -0.001 0.000 0.277 142 V C 0.456 176.544 176.094 -0.011 0.000 1.046 142 V CA 0.205 62.486 62.300 -0.031 0.000 0.986 142 V CB 1.522 33.364 31.823 0.032 0.000 0.989 142 V HN 0.861 nan 8.190 nan 0.000 0.475 143 V N 4.953 124.866 119.914 -0.002 0.000 2.612 143 V HA 0.659 4.778 4.120 -0.001 0.000 0.301 143 V C -0.300 175.812 176.094 0.031 0.000 1.059 143 V CA -0.015 62.288 62.300 0.004 0.000 0.886 143 V CB 2.336 34.146 31.823 -0.021 0.000 1.007 143 V HN 0.921 nan 8.190 nan 0.000 0.426 144 S N 3.615 119.337 115.700 0.037 0.000 2.608 144 S HA 0.421 4.890 4.470 -0.001 0.000 0.291 144 S C 0.948 175.573 174.600 0.041 0.000 1.146 144 S CA 0.406 58.636 58.200 0.050 0.000 1.043 144 S CB 1.920 65.151 63.200 0.053 0.000 1.037 144 S HN 1.024 nan 8.310 nan 0.000 0.520 145 T N 2.499 117.084 114.554 0.051 0.000 3.081 145 T HA 0.419 4.769 4.350 -0.001 0.000 0.255 145 T C 0.789 175.521 174.700 0.054 0.000 1.113 145 T CA 1.266 63.395 62.100 0.048 0.000 1.082 145 T CB -1.115 67.786 68.868 0.055 0.000 0.939 145 T HN 1.558 nan 8.240 nan 0.000 0.506 146 G N 0.712 109.551 108.800 0.064 0.000 2.612 146 G HA2 -0.003 3.957 3.960 -0.001 0.000 0.686 146 G HA3 -0.003 3.957 3.960 -0.001 0.000 0.686 146 G C -1.152 173.810 174.900 0.104 0.000 1.274 146 G CA -0.491 44.651 45.100 0.071 0.000 0.849 146 G HN 0.490 nan 8.290 nan 0.000 0.595 147 L N 1.008 122.302 121.223 0.117 0.000 2.313 147 L HA 0.653 4.993 4.340 -0.001 0.000 0.282 147 L C 0.326 177.306 176.870 0.183 0.000 1.092 147 L CA -0.734 54.214 54.840 0.180 0.000 0.831 147 L CB 0.562 42.718 42.059 0.161 0.000 1.159 147 L HN 0.494 nan 8.230 nan 0.000 0.442 148 I N 5.048 125.732 120.570 0.190 0.000 2.339 148 I HA 0.277 4.447 4.170 -0.001 0.000 0.290 148 I C 0.017 176.145 176.117 0.019 0.000 0.994 148 I CA -0.333 61.024 61.300 0.096 0.000 1.191 148 I CB 1.160 39.192 38.000 0.054 0.000 1.343 148 I HN 0.676 nan 8.210 nan 0.000 0.458 149 Q N 5.771 125.509 119.800 -0.104 0.000 2.349 149 Q HA 0.234 4.574 4.340 -0.001 0.000 0.254 149 Q C 0.494 176.274 176.000 -0.367 0.000 0.980 149 Q CA -0.331 55.175 55.803 -0.496 0.000 0.924 149 Q CB 0.776 29.293 28.738 -0.369 0.000 1.209 149 Q HN 0.433 nan 8.270 nan 0.000 0.445 150 N N 3.172 121.629 118.700 -0.404 0.000 2.512 150 N HA -0.032 4.708 4.740 -0.001 0.000 0.183 150 N C 0.922 176.317 175.510 -0.191 0.000 1.073 150 N CA 1.003 53.916 53.050 -0.228 0.000 0.911 150 N CB 0.355 38.737 38.487 -0.175 0.000 0.964 150 N HN 0.914 nan 8.380 nan 0.000 0.447 151 G N 1.587 110.230 108.800 -0.261 0.000 2.199 151 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.254 151 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.254 151 G C -0.005 174.823 174.900 -0.120 0.000 0.982 151 G CA 0.509 45.496 45.100 -0.189 0.000 0.632 151 G HN 0.544 nan 8.290 nan 0.000 0.529 152 D N -1.737 118.609 120.400 -0.089 0.000 2.670 152 D HA 0.325 4.964 4.640 -0.001 0.000 0.255 152 D C 0.589 177.018 176.300 0.214 0.000 1.286 152 D CA -1.109 52.937 54.000 0.078 0.000 0.830 152 D CB -0.866 39.957 40.800 0.038 0.000 1.065 152 D HN 0.624 nan 8.370 nan 0.000 0.486 153 W N -0.338 120.869 121.300 -0.156 0.000 4.706 153 W HA -0.199 4.460 4.660 -0.001 0.000 0.366 153 W C -0.407 176.102 176.519 -0.017 0.000 1.382 153 W CA 0.362 57.624 57.345 -0.137 0.000 0.832 153 W CB -2.578 26.698 29.460 -0.307 0.000 2.504 153 W HN 0.043 nan 8.180 nan 0.000 1.403 154 T N 0.051 114.583 114.554 -0.037 0.000 2.909 154 T HA 0.724 5.074 4.350 -0.001 0.000 0.299 154 T C -0.707 173.745 174.700 -0.414 0.000 1.073 154 T CA -0.499 61.576 62.100 -0.042 0.000 0.999 154 T CB 1.691 70.545 68.868 -0.024 0.000 1.098 154 T HN -0.161 nan 8.240 nan 0.000 0.477 155 F N 1.519 121.195 119.950 -0.456 0.000 2.611 155 F HA 0.714 5.240 4.527 -0.001 0.000 0.324 155 F C 0.099 175.494 175.800 -0.675 0.000 1.061 155 F CA -0.793 56.792 58.000 -0.691 0.000 0.954 155 F CB 2.075 40.403 39.000 -1.119 0.000 1.301 155 F HN 0.521 nan 8.300 nan 0.000 0.482 156 Q N -0.321 119.453 119.800 -0.043 0.000 2.522 156 Q HA 0.744 5.084 4.340 -0.001 0.000 0.285 156 Q C -1.641 174.540 176.000 0.301 0.000 0.982 156 Q CA -0.981 54.957 55.803 0.224 0.000 0.805 156 Q CB 2.687 31.500 28.738 0.124 0.000 1.457 156 Q HN 0.653 nan 8.270 nan 0.000 0.394 157 T N 0.678 115.419 114.554 0.312 0.000 2.886 157 T HA 0.506 4.856 4.350 -0.001 0.000 0.330 157 T C -1.998 172.790 174.700 0.146 0.000 1.488 157 T CA -0.589 61.639 62.100 0.214 0.000 1.054 157 T CB 1.275 70.282 68.868 0.232 0.000 1.348 157 T HN 0.575 nan 8.240 nan 0.000 0.489 158 L N 3.480 124.768 121.223 0.108 0.000 2.356 158 L HA 0.762 5.101 4.340 -0.001 0.000 0.277 158 L C -0.787 176.129 176.870 0.077 0.000 0.996 158 L CA -1.095 53.794 54.840 0.082 0.000 0.822 158 L CB 2.089 44.194 42.059 0.076 0.000 1.256 158 L HN 0.385 nan 8.230 nan 0.000 0.413 159 V N 4.044 124.013 119.914 0.091 0.000 2.350 159 V HA 0.404 4.524 4.120 -0.001 0.000 0.285 159 V C 0.166 176.427 176.094 0.278 0.000 1.014 159 V CA -0.427 61.967 62.300 0.157 0.000 0.831 159 V CB 1.549 33.458 31.823 0.144 0.000 1.000 159 V HN 0.667 nan 8.190 nan 0.000 0.433 160 M N 4.781 124.463 119.600 0.137 0.000 2.371 160 M HA 0.680 5.159 4.480 -0.001 0.000 0.301 160 M C -0.709 175.496 176.300 -0.159 0.000 1.173 160 M CA -0.511 54.792 55.300 0.004 0.000 1.020 160 M CB 1.287 33.843 32.600 -0.073 0.000 1.490 160 M HN 0.518 nan 8.290 nan 0.000 0.485 161 L N 0.748 121.705 121.223 -0.444 0.000 2.676 161 L HA 0.377 4.717 4.340 -0.001 0.000 0.262 161 L C -1.206 175.345 176.870 -0.533 0.000 0.965 161 L CA -0.055 54.396 54.840 -0.649 0.000 0.920 161 L CB 1.278 42.478 42.059 -1.430 0.000 1.260 161 L HN 0.677 nan 8.230 nan 0.000 0.422 162 E N 2.484 122.481 120.200 -0.337 0.000 2.354 162 E HA 0.554 4.903 4.350 -0.001 0.000 0.269 162 E C -0.403 176.048 176.600 -0.248 0.000 1.036 162 E CA 0.175 56.418 56.400 -0.262 0.000 0.876 162 E CB 1.142 30.729 29.700 -0.188 0.000 1.009 162 E HN 0.691 nan 8.360 nan 0.000 0.416 163 T N -2.313 112.116 114.554 -0.208 0.000 2.864 163 T HA 0.397 4.746 4.350 -0.001 0.000 0.299 163 T C -0.502 174.184 174.700 -0.024 0.000 1.166 163 T CA -0.856 61.136 62.100 -0.180 0.000 1.007 163 T CB 1.259 69.789 68.868 -0.563 0.000 1.219 163 T HN 0.091 nan 8.240 nan 0.000 0.506 164 V N 3.226 123.143 119.914 0.004 0.000 2.204 164 V HA 0.360 4.479 4.120 -0.001 0.000 0.264 164 V C -2.093 174.010 176.094 0.015 0.000 1.106 164 V CA -1.667 60.601 62.300 -0.053 0.000 0.947 164 V CB 0.150 31.956 31.823 -0.029 0.000 1.164 164 V HN 0.812 nan 8.190 nan 0.000 0.461 165 P HA 0.094 nan 4.420 nan 0.000 0.262 165 P C -0.432 176.917 177.300 0.082 0.000 1.182 165 P CA 0.256 63.413 63.100 0.096 0.000 0.761 165 P CB 0.697 32.437 31.700 0.067 0.000 0.795 166 R N 1.791 122.374 120.500 0.138 0.000 2.502 166 R HA 0.303 4.642 4.340 -0.001 0.000 0.300 166 R C 0.078 176.425 176.300 0.078 0.000 0.984 166 R CA -0.778 55.366 56.100 0.073 0.000 0.882 166 R CB 1.639 31.973 30.300 0.057 0.000 1.180 166 R HN 0.466 nan 8.270 nan 0.000 0.444 167 S N 1.129 116.855 115.700 0.044 0.000 2.643 167 S HA 0.051 4.521 4.470 -0.001 0.000 0.310 167 S C 1.415 176.029 174.600 0.024 0.000 1.253 167 S CA 1.873 60.091 58.200 0.030 0.000 1.047 167 S CB 0.191 63.396 63.200 0.008 0.000 0.767 167 S HN 0.912 nan 8.310 nan 0.000 0.498 168 G N 3.446 112.255 108.800 0.015 0.000 2.241 168 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.244 168 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.244 168 G C -0.099 174.803 174.900 0.002 0.000 0.998 168 G CA 0.297 45.398 45.100 0.001 0.000 0.621 168 G HN 0.761 nan 8.290 nan 0.000 0.519 169 E N -0.088 120.129 120.200 0.028 0.000 2.390 169 E HA 0.451 4.800 4.350 -0.001 0.000 0.261 169 E C -0.283 176.313 176.600 -0.006 0.000 1.076 169 E CA 0.004 56.391 56.400 -0.022 0.000 0.905 169 E CB 1.785 31.480 29.700 -0.008 0.000 0.984 169 E HN 0.161 nan 8.360 nan 0.000 0.427 170 V N 3.592 123.440 119.914 -0.109 0.000 2.357 170 V HA 0.153 4.273 4.120 -0.001 0.000 0.281 170 V C -1.271 174.813 176.094 -0.016 0.000 1.015 170 V CA -0.703 61.599 62.300 0.004 0.000 0.827 170 V CB 0.031 31.858 31.823 0.008 0.000 1.018 170 V HN 0.545 nan 8.190 nan 0.000 0.432 171 Y N 2.367 122.852 120.300 0.307 0.000 2.383 171 Y HA 0.501 5.050 4.550 -0.001 0.000 0.344 171 Y C 1.045 177.281 175.900 0.559 0.000 0.986 171 Y CA -0.225 58.129 58.100 0.422 0.000 1.175 171 Y CB 1.403 40.080 38.460 0.362 0.000 1.152 171 Y HN 0.510 nan 8.280 nan 0.000 0.511 172 T N 2.901 117.816 114.554 0.602 0.000 2.824 172 T HA 0.253 4.603 4.350 -0.001 0.000 0.280 172 T C -0.829 173.964 174.700 0.156 0.000 0.995 172 T CA -0.600 61.710 62.100 0.350 0.000 1.009 172 T CB 1.007 69.966 68.868 0.152 0.000 0.955 172 T HN 0.728 nan 8.240 nan 0.000 0.452 173 c N 4.597 123.013 118.600 -0.306 0.000 2.255 173 c HA 0.562 5.132 4.570 -0.001 0.000 0.326 173 c C 0.107 174.010 174.090 -0.310 0.000 1.258 173 c CA -0.450 55.417 56.329 -0.770 0.000 1.676 173 c CB -0.646 41.238 42.510 -1.044 0.000 2.314 173 c HN 0.963 nan 8.230 nan 0.000 0.509 174 Q N 4.496 124.198 119.800 -0.164 0.000 2.282 174 Q HA 0.733 5.073 4.340 -0.001 0.000 0.260 174 Q C -1.586 174.353 176.000 -0.101 0.000 0.964 174 Q CA -0.473 55.278 55.803 -0.086 0.000 0.880 174 Q CB 1.685 30.427 28.738 0.006 0.000 1.286 174 Q HN 0.683 nan 8.270 nan 0.000 0.445 175 V N 3.715 123.563 119.914 -0.109 0.000 2.525 175 V HA 0.374 4.493 4.120 -0.001 0.000 0.299 175 V C -0.949 175.098 176.094 -0.079 0.000 1.034 175 V CA -0.707 61.520 62.300 -0.120 0.000 0.863 175 V CB 1.819 33.539 31.823 -0.171 0.000 0.999 175 V HN 0.847 nan 8.190 nan 0.000 0.423 176 E N 3.928 124.093 120.200 -0.059 0.000 2.158 176 E HA 0.563 4.913 4.350 -0.001 0.000 0.271 176 E C -1.140 175.461 176.600 0.003 0.000 0.911 176 E CA -0.543 55.841 56.400 -0.026 0.000 0.767 176 E CB 1.837 31.523 29.700 -0.024 0.000 1.120 176 E HN 0.731 nan 8.360 nan 0.000 0.405 177 H N 3.117 122.125 119.070 -0.102 0.000 3.046 177 H HA 0.192 4.748 4.556 -0.001 0.000 0.363 177 H C -2.377 172.921 175.328 -0.051 0.000 1.203 177 H CA -1.984 54.003 56.048 -0.102 0.000 1.169 177 H CB 2.320 31.994 29.762 -0.147 0.000 1.851 177 H HN 0.222 nan 8.280 nan 0.000 0.546 178 P HA -0.132 nan 4.420 nan 0.000 0.223 178 P C 1.182 178.468 177.300 -0.024 0.000 1.144 178 P CA 1.603 64.560 63.100 -0.238 0.000 0.783 178 P CB 0.169 31.679 31.700 -0.317 0.000 0.771 179 S N -1.819 114.018 115.700 0.228 0.000 2.561 179 S HA 0.067 4.536 4.470 -0.001 0.000 0.225 179 S C 0.727 175.415 174.600 0.148 0.000 0.977 179 S CA 0.130 58.489 58.200 0.266 0.000 0.926 179 S CB -1.059 62.375 63.200 0.390 0.000 0.769 179 S HN 0.068 nan 8.310 nan 0.000 0.533 180 V N -2.604 117.377 119.914 0.113 0.000 2.789 180 V HA 0.563 4.683 4.120 -0.001 0.000 0.311 180 V C 0.740 176.850 176.094 0.026 0.000 1.073 180 V CA -0.657 61.677 62.300 0.056 0.000 0.921 180 V CB 1.206 33.054 31.823 0.043 0.000 1.009 180 V HN 0.062 nan 8.190 nan 0.000 0.426 181 T N 2.085 116.647 114.554 0.015 0.000 2.904 181 T HA 0.052 4.401 4.350 -0.001 0.000 0.267 181 T C 0.795 175.493 174.700 -0.004 0.000 1.059 181 T CA 1.647 63.749 62.100 0.004 0.000 1.137 181 T CB -0.196 68.673 68.868 0.003 0.000 0.879 181 T HN 1.139 nan 8.240 nan 0.000 0.467 182 S N 1.301 116.997 115.700 -0.006 0.000 2.548 182 S HA 0.592 5.062 4.470 -0.001 0.000 0.286 182 S C -3.176 171.411 174.600 -0.022 0.000 1.098 182 S CA -1.831 56.358 58.200 -0.017 0.000 0.930 182 S CB 2.046 65.233 63.200 -0.021 0.000 1.070 182 S HN -0.032 nan 8.310 nan 0.000 0.480 183 P HA 0.156 nan 4.420 nan 0.000 0.267 183 P C -0.872 176.395 177.300 -0.054 0.000 1.200 183 P CA -0.252 62.821 63.100 -0.045 0.000 0.772 183 P CB 0.370 32.035 31.700 -0.058 0.000 0.855 184 L N 2.505 123.692 121.223 -0.060 0.000 2.312 184 L HA 0.447 4.787 4.340 -0.001 0.000 0.281 184 L C 1.025 177.846 176.870 -0.082 0.000 1.070 184 L CA -0.221 54.581 54.840 -0.063 0.000 0.805 184 L CB 1.161 43.180 42.059 -0.066 0.000 1.174 184 L HN 0.481 nan 8.230 nan 0.000 0.434 185 T N -0.170 114.341 114.554 -0.072 0.000 2.886 185 T HA 0.729 5.079 4.350 -0.001 0.000 0.292 185 T C -0.682 173.990 174.700 -0.047 0.000 1.012 185 T CA -0.755 61.297 62.100 -0.080 0.000 0.982 185 T CB 1.980 70.795 68.868 -0.088 0.000 1.018 185 T HN 0.178 nan 8.240 nan 0.000 0.451 186 V N 2.684 122.571 119.914 -0.045 0.000 2.482 186 V HA 0.427 4.547 4.120 -0.001 0.000 0.295 186 V C -0.340 175.801 176.094 0.078 0.000 1.026 186 V CA -0.840 61.468 62.300 0.014 0.000 0.856 186 V CB 1.539 33.369 31.823 0.012 0.000 1.001 186 V HN 0.993 nan 8.190 nan 0.000 0.424 187 E N 4.044 124.318 120.200 0.123 0.000 2.242 187 E HA 0.334 4.683 4.350 -0.001 0.000 0.275 187 E C -1.114 175.670 176.600 0.308 0.000 1.002 187 E CA -0.635 55.890 56.400 0.207 0.000 0.841 187 E CB 2.380 32.153 29.700 0.122 0.000 1.109 187 E HN 0.722 nan 8.360 nan 0.000 0.394 188 W N 3.885 125.333 121.300 0.246 0.000 2.362 188 W HA 0.257 4.917 4.660 -0.001 0.000 0.316 188 W C -1.117 175.536 176.519 0.222 0.000 1.024 188 W CA -0.816 56.669 57.345 0.233 0.000 1.270 188 W CB 0.981 30.607 29.460 0.277 0.000 1.273 188 W HN 0.395 nan 8.180 nan 0.000 0.424 189 R N 4.454 124.680 120.500 -0.457 0.000 2.216 189 R HA 0.419 4.758 4.340 -0.001 0.000 0.332 189 R C 0.467 176.499 176.300 -0.448 0.000 1.056 189 R CA -0.091 55.825 56.100 -0.306 0.000 0.901 189 R CB 0.785 30.944 30.300 -0.236 0.000 1.039 189 R HN 0.503 nan 8.270 nan 0.000 0.456 190 A N 0.000 122.789 122.820 -0.052 0.000 2.254 190 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 190 A CA 0.000 52.101 52.037 0.107 0.000 0.836 190 A CB 0.000 19.211 19.000 0.351 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486