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 2vr9_1_A DATA FIRST_RESID 52 DATA SEQUENCE QYQSPRIIEH PTDLVVKKNE PATLNcKVEG KPEPTIEWFK DGEPVSTNEK DATA SEQUENCE KSHRVQFKDG ALFFYRTMQG KKEQDGGEYW cVAKNRVGQA VSRHASLQIA DATA SEQUENCE VLRDDFRVEP KDTRVAKGET ALLEcGPPKG IPEPTLIWIK DGVPLDDLKA DATA SEQUENCE MXXXASSRVR IVDGGNLLIS NVEPIDEGNY KcIAQNLVGT RESSYAKLIV DATA SEQUENCE QV 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 52 Q HA 0.000 nan 4.340 nan 0.000 0.214 52 Q C 0.000 175.919 176.000 -0.134 0.000 1.003 52 Q CA 0.000 55.741 55.803 -0.104 0.000 1.022 52 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 53 Y N 1.903 122.205 120.300 0.003 0.000 2.813 53 Y HA 0.260 4.810 4.550 0.000 0.000 0.269 53 Y C -0.889 175.013 175.900 0.003 0.000 0.963 53 Y CA -0.672 57.430 58.100 0.003 0.000 1.147 53 Y CB 1.033 39.494 38.460 0.003 0.000 1.174 53 Y HN 0.393 nan 8.280 nan 0.000 0.606 54 Q N 0.034 119.938 119.800 0.174 0.000 2.314 54 Q HA 0.388 4.728 4.340 0.000 0.000 0.258 54 Q C -0.213 175.822 176.000 0.058 0.000 0.954 54 Q CA -0.309 55.548 55.803 0.090 0.000 0.890 54 Q CB 1.898 30.674 28.738 0.062 0.000 1.210 54 Q HN 0.227 nan 8.270 nan 0.000 0.410 55 S N 3.155 118.872 115.700 0.028 0.000 2.580 55 S HA 0.298 4.768 4.470 0.000 0.000 0.274 55 S C -2.169 172.436 174.600 0.009 0.000 1.329 55 S CA -1.305 56.899 58.200 0.006 0.000 1.036 55 S CB 0.351 63.548 63.200 -0.004 0.000 0.919 55 S HN 0.578 nan 8.310 nan 0.000 0.515 56 P HA 0.084 nan 4.420 nan 0.000 0.264 56 P C -0.678 176.620 177.300 -0.003 0.000 1.179 56 P CA 0.366 63.466 63.100 -0.000 0.000 0.763 56 P CB 0.353 32.050 31.700 -0.006 0.000 0.806 57 R N 2.358 122.854 120.500 -0.007 0.000 2.698 57 R HA 0.509 4.849 4.340 0.000 0.000 0.275 57 R C -1.036 175.243 176.300 -0.036 0.000 1.001 57 R CA -0.870 55.224 56.100 -0.010 0.000 0.896 57 R CB 1.407 31.709 30.300 0.003 0.000 1.218 57 R HN 0.356 nan 8.270 nan 0.000 0.462 58 I N 6.141 126.673 120.570 -0.062 0.000 2.307 58 I HA 0.137 4.307 4.170 0.000 0.000 0.289 58 I C 1.323 177.360 176.117 -0.133 0.000 1.021 58 I CA 0.029 61.233 61.300 -0.160 0.000 1.224 58 I CB 1.225 39.020 38.000 -0.343 0.000 1.376 58 I HN 0.746 nan 8.210 nan 0.000 0.470 59 I N 2.347 122.868 120.570 -0.081 0.000 3.427 59 I HA 0.276 4.447 4.170 0.000 0.000 0.288 59 I C 0.512 176.628 176.117 -0.002 0.000 1.249 59 I CA 0.613 61.902 61.300 -0.018 0.000 1.421 59 I CB 0.435 38.439 38.000 0.007 0.000 1.086 59 I HN 0.537 nan 8.210 nan 0.000 0.448 60 E N 1.587 121.755 120.200 -0.052 0.000 2.302 60 E HA 0.280 4.630 4.350 0.000 0.000 0.263 60 E C -1.070 175.517 176.600 -0.021 0.000 0.897 60 E CA -0.609 55.803 56.400 0.021 0.000 0.809 60 E CB 0.971 30.707 29.700 0.060 0.000 1.270 60 E HN 0.330 nan 8.360 nan 0.000 0.410 61 H N 3.613 122.736 119.070 0.087 0.000 2.562 61 H HA 0.259 4.815 4.556 0.000 0.000 0.352 61 H C -1.974 173.445 175.328 0.153 0.000 1.125 61 H CA -1.472 54.643 56.048 0.111 0.000 1.379 61 H CB 1.154 30.971 29.762 0.092 0.000 1.464 61 H HN 0.353 nan 8.280 nan 0.000 0.563 62 P HA 0.020 nan 4.420 nan 0.000 0.275 62 P C -0.218 177.240 177.300 0.263 0.000 1.227 62 P CA -0.321 62.973 63.100 0.323 0.000 0.781 62 P CB 0.900 32.889 31.700 0.481 0.000 0.906 63 T N -1.084 113.585 114.554 0.191 0.000 2.918 63 T HA 0.279 4.630 4.350 0.000 0.000 0.286 63 T C -0.005 174.768 174.700 0.120 0.000 1.026 63 T CA -0.900 61.287 62.100 0.144 0.000 1.031 63 T CB 0.672 69.604 68.868 0.107 0.000 1.046 63 T HN 0.218 nan 8.240 nan 0.000 0.479 64 D N 1.055 121.518 120.400 0.105 0.000 2.548 64 D HA 0.264 4.904 4.640 0.000 0.000 0.231 64 D C -0.380 175.950 176.300 0.050 0.000 1.142 64 D CA 0.329 54.379 54.000 0.084 0.000 0.866 64 D CB 0.625 41.465 40.800 0.068 0.000 1.190 64 D HN 0.505 nan 8.370 nan 0.000 0.469 65 L N 1.947 123.185 121.223 0.026 0.000 2.482 65 L HA 0.342 4.682 4.340 0.000 0.000 0.263 65 L C -1.424 175.424 176.870 -0.038 0.000 0.957 65 L CA -0.653 54.180 54.840 -0.012 0.000 0.836 65 L CB 2.248 44.285 42.059 -0.038 0.000 1.324 65 L HN 0.122 nan 8.230 nan 0.000 0.406 66 V N 4.951 124.841 119.914 -0.040 0.000 2.513 66 V HA 0.813 4.933 4.120 0.000 0.000 0.299 66 V C -0.613 175.440 176.094 -0.068 0.000 1.035 66 V CA -0.559 61.710 62.300 -0.051 0.000 0.889 66 V CB 1.868 33.670 31.823 -0.034 0.000 0.988 66 V HN 0.572 nan 8.190 nan 0.000 0.440 67 V N 3.416 123.276 119.914 -0.090 0.000 2.925 67 V HA 0.455 4.576 4.120 0.000 0.000 0.311 67 V C -0.258 175.781 176.094 -0.091 0.000 1.104 67 V CA -1.270 60.970 62.300 -0.099 0.000 0.954 67 V CB 2.238 33.972 31.823 -0.149 0.000 1.022 67 V HN 0.853 nan 8.190 nan 0.000 0.427 68 K N 2.766 123.120 120.400 -0.077 0.000 2.339 68 K HA 0.236 4.557 4.320 0.000 0.000 0.286 68 K C 0.269 176.819 176.600 -0.083 0.000 1.050 68 K CA -0.338 55.908 56.287 -0.068 0.000 0.956 68 K CB 0.513 32.982 32.500 -0.052 0.000 0.990 68 K HN 0.681 nan 8.250 nan 0.000 0.475 69 K N 3.729 124.080 120.400 -0.081 0.000 2.600 69 K HA -0.258 4.062 4.320 0.000 0.000 0.280 69 K C -0.132 176.412 176.600 -0.094 0.000 0.971 69 K CA 0.884 57.117 56.287 -0.090 0.000 1.053 69 K CB 0.157 32.612 32.500 -0.075 0.000 0.856 69 K HN 0.858 nan 8.250 nan 0.000 0.495 70 N N 0.592 119.221 118.700 -0.119 0.000 2.929 70 N HA -0.185 4.555 4.740 0.000 0.000 0.234 70 N C -0.807 174.622 175.510 -0.135 0.000 0.908 70 N CA 1.460 54.429 53.050 -0.134 0.000 0.993 70 N CB -0.541 37.886 38.487 -0.100 0.000 1.075 70 N HN 0.647 nan 8.380 nan 0.000 0.603 71 E N 0.963 121.093 120.200 -0.116 0.000 2.345 71 E HA 0.302 4.652 4.350 0.000 0.000 0.259 71 E C -1.962 174.555 176.600 -0.139 0.000 1.117 71 E CA -1.202 55.141 56.400 -0.095 0.000 0.913 71 E CB 0.513 30.171 29.700 -0.070 0.000 1.057 71 E HN 0.189 nan 8.360 nan 0.000 0.432 72 P HA 0.285 nan 4.420 nan 0.000 0.276 72 P C -1.281 175.900 177.300 -0.198 0.000 1.252 72 P CA -0.288 62.701 63.100 -0.186 0.000 0.802 72 P CB 0.988 32.658 31.700 -0.050 0.000 1.035 73 A N 0.564 123.202 122.820 -0.303 0.000 2.594 73 A HA 0.724 5.044 4.320 0.000 0.000 0.295 73 A C -1.052 176.438 177.584 -0.157 0.000 1.071 73 A CA -0.398 51.502 52.037 -0.228 0.000 0.685 73 A CB 1.209 19.982 19.000 -0.379 0.000 1.285 73 A HN 0.431 nan 8.150 nan 0.000 0.405 74 T N 1.789 116.310 114.554 -0.055 0.000 2.971 74 T HA 0.580 4.930 4.350 0.000 0.000 0.304 74 T C -1.065 173.615 174.700 -0.032 0.000 1.038 74 T CA -0.278 61.827 62.100 0.008 0.000 1.007 74 T CB 0.889 69.843 68.868 0.144 0.000 1.055 74 T HN 0.514 nan 8.240 nan 0.000 0.451 75 L N 3.552 124.713 121.223 -0.103 0.000 2.325 75 L HA 0.529 4.869 4.340 0.000 0.000 0.281 75 L C 0.055 176.974 176.870 0.083 0.000 1.004 75 L CA -1.104 53.706 54.840 -0.050 0.000 0.823 75 L CB 1.319 43.237 42.059 -0.234 0.000 1.236 75 L HN 0.503 nan 8.230 nan 0.000 0.415 76 N N 1.412 120.244 118.700 0.221 0.000 2.493 76 N HA 0.325 5.065 4.740 0.000 0.000 0.275 76 N C -0.683 175.063 175.510 0.394 0.000 1.186 76 N CA -0.244 52.970 53.050 0.274 0.000 0.978 76 N CB 2.156 40.754 38.487 0.185 0.000 1.184 76 N HN 0.559 nan 8.380 nan 0.000 0.487 77 c N 1.900 120.678 118.600 0.297 0.000 3.355 77 c HA 0.145 4.715 4.570 0.000 0.000 0.287 77 c C -0.939 173.194 174.090 0.072 0.000 1.036 77 c CA -0.835 55.583 56.329 0.148 0.000 1.246 77 c CB -0.811 41.745 42.510 0.076 0.000 1.754 77 c HN 0.436 nan 8.230 nan 0.000 0.592 78 K N 3.119 123.544 120.400 0.042 0.000 2.338 78 K HA 0.423 4.743 4.320 0.000 0.000 0.290 78 K C -0.083 176.508 176.600 -0.016 0.000 1.069 78 K CA 0.084 56.389 56.287 0.029 0.000 0.941 78 K CB 1.234 33.756 32.500 0.036 0.000 1.023 78 K HN 0.521 nan 8.250 nan 0.000 0.477 79 V N 2.383 122.293 119.914 -0.006 0.000 2.732 79 V HA 0.345 4.465 4.120 0.000 0.000 0.310 79 V C 0.066 176.159 176.094 -0.002 0.000 1.053 79 V CA -0.804 61.484 62.300 -0.021 0.000 0.957 79 V CB 1.993 33.801 31.823 -0.025 0.000 1.018 79 V HN 0.667 nan 8.190 nan 0.000 0.452 80 E N 1.067 121.264 120.200 -0.005 0.000 2.272 80 E HA 0.721 5.071 4.350 0.000 0.000 0.269 80 E C -0.552 176.056 176.600 0.012 0.000 0.877 80 E CA -0.395 56.010 56.400 0.008 0.000 0.755 80 E CB 2.232 31.937 29.700 0.008 0.000 1.192 80 E HN 0.998 nan 8.360 nan 0.000 0.422 81 G N 0.836 109.649 108.800 0.022 0.000 2.402 81 G HA2 0.466 4.426 3.960 0.000 0.000 0.301 81 G HA3 0.466 4.426 3.960 0.000 0.000 0.301 81 G C -1.724 173.205 174.900 0.049 0.000 1.615 81 G CA -0.226 44.894 45.100 0.032 0.000 0.889 81 G HN 0.491 nan 8.290 nan 0.000 0.647 82 K N 1.733 122.179 120.400 0.076 0.000 2.579 82 K HA 0.899 5.219 4.320 0.000 0.000 0.250 82 K C -2.779 173.948 176.600 0.212 0.000 0.952 82 K CA -1.529 54.825 56.287 0.112 0.000 0.857 82 K CB 1.892 34.447 32.500 0.091 0.000 1.123 82 K HN 0.537 nan 8.250 nan 0.000 0.433 83 P HA -0.014 nan 4.420 nan 0.000 0.270 83 P C -0.271 177.071 177.300 0.070 0.000 1.221 83 P CA -0.270 62.904 63.100 0.123 0.000 0.788 83 P CB 0.526 32.294 31.700 0.113 0.000 0.904 84 E N 2.191 122.422 120.200 0.052 0.000 2.417 84 E HA 0.072 4.422 4.350 0.000 0.000 0.261 84 E C -2.018 174.601 176.600 0.031 0.000 1.000 84 E CA -1.258 55.164 56.400 0.037 0.000 0.919 84 E CB -0.555 29.163 29.700 0.031 0.000 0.955 84 E HN 0.259 nan 8.360 nan 0.000 0.455 85 P HA 0.071 nan 4.420 nan 0.000 0.274 85 P C -0.689 176.619 177.300 0.014 0.000 1.231 85 P CA -0.186 62.923 63.100 0.015 0.000 0.790 85 P CB 0.536 32.239 31.700 0.006 0.000 0.951 86 T N 0.059 114.620 114.554 0.012 0.000 2.837 86 T HA 0.626 4.976 4.350 0.000 0.000 0.285 86 T C 0.161 174.863 174.700 0.003 0.000 0.984 86 T CA -0.683 61.426 62.100 0.014 0.000 1.049 86 T CB 0.337 69.215 68.868 0.016 0.000 0.947 86 T HN 0.144 nan 8.240 nan 0.000 0.472 87 I N 2.070 122.641 120.570 0.001 0.000 2.359 87 I HA 0.433 4.603 4.170 0.000 0.000 0.294 87 I C 0.352 176.441 176.117 -0.046 0.000 0.987 87 I CA -0.670 60.604 61.300 -0.044 0.000 1.225 87 I CB 1.602 39.572 38.000 -0.051 0.000 1.366 87 I HN 0.710 nan 8.210 nan 0.000 0.466 88 E N 5.062 125.207 120.200 -0.092 0.000 2.238 88 E HA 0.389 4.739 4.350 0.000 0.000 0.267 88 E C -1.867 174.613 176.600 -0.200 0.000 0.887 88 E CA -0.702 55.645 56.400 -0.090 0.000 0.769 88 E CB 1.771 31.455 29.700 -0.027 0.000 1.187 88 E HN 0.395 nan 8.360 nan 0.000 0.416 89 W N 3.017 124.188 121.300 -0.214 0.000 2.570 89 W HA 0.498 5.158 4.660 0.000 0.000 0.337 89 W C -0.805 175.383 176.519 -0.551 0.000 1.067 89 W CA -0.384 56.848 57.345 -0.189 0.000 1.229 89 W CB 1.039 30.425 29.460 -0.123 0.000 1.355 89 W HN 0.373 nan 8.180 nan 0.000 0.555 90 F N 2.044 121.880 119.950 -0.191 0.000 2.556 90 F HA 0.390 4.917 4.527 0.000 0.000 0.314 90 F C -0.087 175.301 175.800 -0.687 0.000 1.106 90 F CA -1.456 56.179 58.000 -0.609 0.000 0.911 90 F CB 1.963 40.199 39.000 -1.273 0.000 1.190 90 F HN 0.028 nan 8.300 nan 0.000 0.448 91 K N 2.893 123.052 120.400 -0.402 0.000 2.483 91 K HA 0.256 4.577 4.320 0.000 0.000 0.256 91 K C -1.053 175.319 176.600 -0.379 0.000 0.961 91 K CA -0.391 55.561 56.287 -0.560 0.000 0.873 91 K CB 0.792 32.966 32.500 -0.544 0.000 1.107 91 K HN 0.728 nan 8.250 nan 0.000 0.432 92 D N 3.734 123.948 120.400 -0.309 0.000 2.689 92 D HA -0.195 4.445 4.640 0.000 0.000 0.237 92 D C 0.727 177.037 176.300 0.016 0.000 1.148 92 D CA 1.709 55.676 54.000 -0.055 0.000 0.656 92 D CB -1.144 39.617 40.800 -0.064 0.000 1.050 92 D HN 1.113 nan 8.370 nan 0.000 0.426 93 G N -1.018 107.799 108.800 0.028 0.000 2.284 93 G HA2 -0.344 3.616 3.960 0.000 0.000 0.261 93 G HA3 -0.344 3.616 3.960 0.000 0.000 0.261 93 G C 0.161 175.155 174.900 0.156 0.000 0.997 93 G CA 0.660 45.873 45.100 0.188 0.000 0.621 93 G HN 0.423 nan 8.290 nan 0.000 0.534 94 E N 1.440 121.667 120.200 0.045 0.000 2.214 94 E HA 0.486 4.836 4.350 0.000 0.000 0.274 94 E C -2.358 174.204 176.600 -0.064 0.000 0.977 94 E CA -2.207 54.220 56.400 0.045 0.000 0.827 94 E CB 1.650 31.341 29.700 -0.015 0.000 1.130 94 E HN 0.239 nan 8.360 nan 0.000 0.394 95 P HA 0.066 nan 4.420 nan 0.000 0.276 95 P C -0.091 177.011 177.300 -0.329 0.000 1.230 95 P CA -0.284 62.464 63.100 -0.586 0.000 0.776 95 P CB 0.657 32.048 31.700 -0.514 0.000 0.888 96 V N 4.001 123.727 119.914 -0.314 0.000 2.381 96 V HA -0.005 4.115 4.120 0.000 0.000 0.257 96 V C 1.276 177.284 176.094 -0.143 0.000 1.057 96 V CA 0.120 62.334 62.300 -0.144 0.000 1.013 96 V CB -0.482 31.316 31.823 -0.041 0.000 1.069 96 V HN 0.664 nan 8.190 nan 0.000 0.484 97 S N 3.204 118.834 115.700 -0.117 0.000 2.519 97 S HA 0.185 4.655 4.470 0.000 0.000 0.320 97 S C 0.213 174.753 174.600 -0.101 0.000 1.179 97 S CA 0.218 58.360 58.200 -0.096 0.000 1.173 97 S CB 0.614 63.774 63.200 -0.067 0.000 1.224 97 S HN 0.808 nan 8.310 nan 0.000 0.542 98 T N 2.724 117.216 114.554 -0.102 0.000 2.405 98 T HA 0.620 4.970 4.350 0.000 0.000 0.197 98 T C 1.464 176.121 174.700 -0.072 0.000 0.784 98 T CA 1.565 63.593 62.100 -0.120 0.000 1.262 98 T CB -0.339 68.418 68.868 -0.186 0.000 2.105 98 T HN 1.409 nan 8.240 nan 0.000 0.474 99 N N -1.106 117.558 118.700 -0.061 0.000 2.356 99 N HA -0.084 4.656 4.740 0.000 0.000 0.217 99 N C 0.730 176.231 175.510 -0.014 0.000 0.296 99 N CA 3.038 56.078 53.050 -0.017 0.000 4.166 99 N CB -2.237 36.246 38.487 -0.005 0.000 0.821 99 N HN 1.647 nan 8.380 nan 0.000 0.229 100 E N -2.060 118.126 120.200 -0.023 0.000 2.164 100 E HA 1.030 5.380 4.350 0.000 0.000 0.240 100 E C 0.093 176.682 176.600 -0.017 0.000 1.335 100 E CA 1.345 57.736 56.400 -0.015 0.000 0.935 100 E CB -0.930 28.767 29.700 -0.004 0.000 1.711 100 E HN 2.796 nan 8.360 nan 0.000 0.510 101 K N -3.146 117.250 120.400 -0.008 0.000 10.435 101 K HA 0.552 4.872 4.320 0.000 0.000 1.169 101 K C 0.519 177.122 176.600 0.005 0.000 2.278 101 K CA 1.284 57.569 56.287 -0.004 0.000 0.775 101 K CB -2.046 30.449 32.500 -0.009 0.000 1.438 101 K HN 2.188 nan 8.250 nan 0.000 0.430 102 K N 1.168 121.574 120.400 0.010 0.000 2.989 102 K HA 0.516 4.837 4.320 0.000 0.000 0.264 102 K C 0.884 177.508 176.600 0.040 0.000 1.228 102 K CA 1.072 57.372 56.287 0.022 0.000 1.186 102 K CB -1.214 31.297 32.500 0.018 0.000 1.409 102 K HN 2.067 nan 8.250 nan 0.000 0.271 103 S N -1.224 114.504 115.700 0.046 0.000 2.894 103 S HA 0.495 4.965 4.470 0.000 0.000 0.298 103 S C 0.776 175.464 174.600 0.147 0.000 1.054 103 S CA 0.122 58.371 58.200 0.082 0.000 0.903 103 S CB 0.666 63.881 63.200 0.025 0.000 1.356 103 S HN 0.764 nan 8.310 nan 0.000 0.626 104 H N -0.664 118.417 119.070 0.017 0.000 3.398 104 H HA 0.431 4.987 4.556 0.000 0.000 0.260 104 H C -0.446 174.865 175.328 -0.029 0.000 1.189 104 H CA -0.473 55.617 56.048 0.070 0.000 1.145 104 H CB 0.198 30.013 29.762 0.088 0.000 1.599 104 H HN 0.398 nan 8.280 nan 0.000 0.615 105 R N 1.714 121.836 120.500 -0.629 0.000 2.207 105 R HA 0.518 4.858 4.340 0.000 0.000 0.334 105 R C -0.873 175.167 176.300 -0.433 0.000 1.013 105 R CA -0.547 55.089 56.100 -0.773 0.000 0.858 105 R CB 2.520 32.314 30.300 -0.843 0.000 1.094 105 R HN -0.061 nan 8.270 nan 0.000 0.457 106 V N 2.811 122.511 119.914 -0.356 0.000 2.732 106 V HA 0.277 4.398 4.120 0.000 0.000 0.310 106 V C -0.217 175.733 176.094 -0.240 0.000 1.053 106 V CA -0.629 61.579 62.300 -0.154 0.000 0.957 106 V CB 1.891 33.771 31.823 0.095 0.000 1.018 106 V HN 0.672 nan 8.190 nan 0.000 0.452 107 Q N 2.523 122.272 119.800 -0.086 0.000 2.320 107 Q HA 0.422 4.762 4.340 0.000 0.000 0.268 107 Q C -1.326 174.776 176.000 0.171 0.000 1.023 107 Q CA -0.577 55.194 55.803 -0.052 0.000 0.744 107 Q CB 1.145 29.892 28.738 0.015 0.000 1.246 107 Q HN 0.563 nan 8.270 nan 0.000 0.462 108 F N 1.728 121.678 119.950 0.001 0.000 2.456 108 F HA 0.087 4.614 4.527 0.000 0.000 0.306 108 F C 1.748 177.559 175.800 0.019 0.000 1.278 108 F CA -0.256 57.737 58.000 -0.011 0.000 1.264 108 F CB 0.323 39.305 39.000 -0.029 0.000 1.253 108 F HN 0.590 nan 8.300 nan 0.000 0.554 109 K N 0.286 120.807 120.400 0.203 0.000 2.148 109 K HA -0.150 4.170 4.320 0.000 0.000 0.204 109 K C 0.914 177.589 176.600 0.124 0.000 1.050 109 K CA 1.611 57.964 56.287 0.109 0.000 0.942 109 K CB -0.228 32.293 32.500 0.035 0.000 0.724 109 K HN 0.634 nan 8.250 nan 0.000 0.446 110 D N -0.899 119.598 120.400 0.162 0.000 2.352 110 D HA 0.017 4.657 4.640 0.000 0.000 0.232 110 D C 1.086 177.487 176.300 0.168 0.000 1.055 110 D CA 0.842 54.928 54.000 0.144 0.000 0.891 110 D CB 0.012 40.899 40.800 0.146 0.000 0.897 110 D HN 0.447 nan 8.370 nan 0.000 0.529 111 G N -0.350 108.572 108.800 0.203 0.000 2.176 111 G HA2 -0.224 3.736 3.960 0.000 0.000 0.253 111 G HA3 -0.224 3.736 3.960 0.000 0.000 0.253 111 G C 0.544 175.683 174.900 0.399 0.000 0.979 111 G CA 0.164 45.417 45.100 0.256 0.000 0.641 111 G HN 0.843 nan 8.290 nan 0.000 0.530 112 A N 0.243 123.217 122.820 0.255 0.000 2.462 112 A HA 0.605 4.926 4.320 0.000 0.000 0.243 112 A C 0.513 177.980 177.584 -0.194 0.000 1.076 112 A CA 0.234 52.342 52.037 0.119 0.000 0.773 112 A CB 0.503 19.521 19.000 0.029 0.000 1.010 112 A HN 1.116 nan 8.150 nan 0.000 0.493 113 L N 2.768 123.689 121.223 -0.503 0.000 2.264 113 L HA 0.539 4.879 4.340 0.000 0.000 0.289 113 L C -1.233 175.240 176.870 -0.662 0.000 1.044 113 L CA -0.404 53.881 54.840 -0.925 0.000 0.807 113 L CB 0.638 41.638 42.059 -1.765 0.000 1.192 113 L HN 0.760 nan 8.230 nan 0.000 0.425 114 F N 5.279 124.711 119.950 -0.863 0.000 2.449 114 F HA 0.463 4.990 4.527 0.000 0.000 0.342 114 F C -1.082 174.407 175.800 -0.518 0.000 1.127 114 F CA -0.694 56.919 58.000 -0.645 0.000 0.975 114 F CB 1.082 39.537 39.000 -0.909 0.000 1.146 114 F HN 0.201 nan 8.300 nan 0.000 0.444 115 F N 7.651 127.028 119.950 -0.955 0.000 2.334 115 F HA 0.195 4.722 4.527 0.000 0.000 0.367 115 F C 0.665 175.856 175.800 -1.015 0.000 1.115 115 F CA -0.821 56.745 58.000 -0.723 0.000 1.116 115 F CB 0.394 39.086 39.000 -0.512 0.000 1.230 115 F HN 0.617 nan 8.300 nan 0.000 0.484 116 Y N 1.661 121.603 120.300 -0.597 0.000 2.421 116 Y HA 0.136 4.687 4.550 0.000 0.000 0.292 116 Y C 0.578 176.404 175.900 -0.123 0.000 1.136 116 Y CA 0.489 58.393 58.100 -0.326 0.000 1.255 116 Y CB 0.070 38.642 38.460 0.187 0.000 0.991 116 Y HN 0.470 nan 8.280 nan 0.000 0.552 117 R N 0.825 120.890 120.500 -0.725 0.000 2.772 117 R HA 0.229 4.569 4.340 0.000 0.000 0.288 117 R C -1.436 174.679 176.300 -0.309 0.000 1.365 117 R CA -0.242 55.479 56.100 -0.633 0.000 1.023 117 R CB 0.853 30.484 30.300 -1.114 0.000 1.261 117 R HN 0.093 nan 8.270 nan 0.000 0.422 118 T N 5.355 119.780 114.554 -0.215 0.000 2.853 118 T HA 0.198 4.548 4.350 0.000 0.000 0.298 118 T C 0.337 174.950 174.700 -0.145 0.000 0.978 118 T CA 0.414 62.416 62.100 -0.165 0.000 1.152 118 T CB 0.348 69.059 68.868 -0.262 0.000 0.914 118 T HN 0.373 nan 8.240 nan 0.000 0.539 119 M N 3.223 122.770 119.600 -0.088 0.000 2.404 119 M HA 0.399 4.879 4.480 0.000 0.000 0.338 119 M C 0.149 176.401 176.300 -0.080 0.000 1.150 119 M CA -0.627 54.600 55.300 -0.123 0.000 1.016 119 M CB 1.777 34.242 32.600 -0.224 0.000 1.672 119 M HN 0.397 nan 8.290 nan 0.000 0.448 120 Q N 1.628 121.379 119.800 -0.082 0.000 3.112 120 Q HA 0.410 4.750 4.340 0.000 0.000 0.300 120 Q C -0.978 174.990 176.000 -0.054 0.000 0.760 120 Q CA -0.172 55.595 55.803 -0.060 0.000 0.979 120 Q CB 0.810 29.511 28.738 -0.063 0.000 1.512 120 Q HN 0.886 nan 8.270 nan 0.000 0.378 121 G N -0.739 108.027 108.800 -0.056 0.000 3.107 121 G HA2 0.540 4.500 3.960 0.000 0.000 0.232 121 G HA3 0.540 4.500 3.960 0.000 0.000 0.232 121 G C 0.448 175.326 174.900 -0.036 0.000 1.339 121 G CA 0.148 45.219 45.100 -0.048 0.000 1.033 121 G HN 0.281 nan 8.290 nan 0.000 0.567 122 K N -1.168 119.214 120.400 -0.032 0.000 2.062 122 K HA 0.154 4.474 4.320 0.000 0.000 0.205 122 K C 2.558 179.145 176.600 -0.021 0.000 1.051 122 K CA 2.227 58.500 56.287 -0.023 0.000 0.941 122 K CB -1.237 31.251 32.500 -0.020 0.000 0.719 122 K HN 0.801 nan 8.250 nan 0.000 0.440 123 K N 0.964 121.348 120.400 -0.028 0.000 2.044 123 K HA 0.077 4.397 4.320 0.000 0.000 0.204 123 K C 1.018 177.604 176.600 -0.024 0.000 1.049 123 K CA 1.040 57.312 56.287 -0.025 0.000 0.945 123 K CB 0.147 32.628 32.500 -0.031 0.000 0.724 123 K HN 0.539 nan 8.250 nan 0.000 0.440 124 E N 1.055 121.228 120.200 -0.044 0.000 2.199 124 E HA 0.256 4.606 4.350 0.000 0.000 0.269 124 E C -1.010 175.578 176.600 -0.019 0.000 0.899 124 E CA -0.702 55.676 56.400 -0.036 0.000 0.772 124 E CB 1.788 31.405 29.700 -0.137 0.000 1.155 124 E HN 0.518 nan 8.360 nan 0.000 0.408 125 Q N 1.920 121.736 119.800 0.027 0.000 2.589 125 Q HA 0.307 4.647 4.340 0.000 0.000 0.245 125 Q C -0.801 175.242 176.000 0.073 0.000 0.931 125 Q CA -0.501 55.316 55.803 0.023 0.000 0.730 125 Q CB 0.762 29.503 28.738 0.005 0.000 1.315 125 Q HN 0.217 nan 8.270 nan 0.000 0.469 126 D N 1.999 122.453 120.400 0.091 0.000 2.363 126 D HA 0.030 4.670 4.640 0.000 0.000 0.220 126 D C 0.781 177.143 176.300 0.103 0.000 0.994 126 D CA 0.697 54.794 54.000 0.161 0.000 0.890 126 D CB 0.198 41.029 40.800 0.051 0.000 0.906 126 D HN 0.708 nan 8.370 nan 0.000 0.530 127 G N -0.292 108.522 108.800 0.022 0.000 2.398 127 G HA2 0.452 4.413 3.960 0.000 0.000 0.246 127 G HA3 0.452 4.413 3.960 0.000 0.000 0.246 127 G C 0.490 175.393 174.900 0.005 0.000 1.289 127 G CA 0.410 45.516 45.100 0.010 0.000 0.869 127 G HN 0.320 nan 8.290 nan 0.000 0.543 128 G N 0.760 109.566 108.800 0.010 0.000 2.333 128 G HA2 0.376 4.336 3.960 0.000 0.000 0.288 128 G HA3 0.376 4.336 3.960 0.000 0.000 0.288 128 G C -1.562 173.305 174.900 -0.055 0.000 1.286 128 G CA -0.749 44.297 45.100 -0.091 0.000 0.865 128 G HN 0.704 nan 8.290 nan 0.000 0.506 129 E N -0.356 119.778 120.200 -0.109 0.000 2.133 129 E HA 0.687 5.037 4.350 0.000 0.000 0.274 129 E C -1.476 175.110 176.600 -0.023 0.000 0.930 129 E CA -0.397 56.055 56.400 0.088 0.000 0.770 129 E CB 0.856 30.688 29.700 0.220 0.000 1.104 129 E HN 0.386 nan 8.360 nan 0.000 0.403 130 Y N 2.975 123.438 120.300 0.272 0.000 2.549 130 Y HA 0.705 5.255 4.550 0.000 0.000 0.339 130 Y C -0.630 175.595 175.900 0.542 0.000 1.053 130 Y CA -0.540 57.730 58.100 0.284 0.000 1.105 130 Y CB 1.357 39.987 38.460 0.282 0.000 1.258 130 Y HN 0.602 nan 8.280 nan 0.000 0.478 131 W N 0.531 122.163 121.300 0.553 0.000 3.173 131 W HA 0.587 5.247 4.660 0.000 0.000 0.313 131 W C -2.253 174.252 176.519 -0.023 0.000 1.228 131 W CA -1.898 55.600 57.345 0.255 0.000 1.185 131 W CB -0.180 29.303 29.460 0.039 0.000 1.390 131 W HN 0.767 nan 8.180 nan 0.000 0.568 132 c N 0.894 119.388 118.600 -0.177 0.000 2.529 132 c HA 0.938 5.508 4.570 0.000 0.000 0.329 132 c C -0.585 173.457 174.090 -0.080 0.000 1.194 132 c CA -0.977 55.023 56.329 -0.548 0.000 1.779 132 c CB 0.939 42.637 42.510 -1.353 0.000 2.322 132 c HN 0.742 nan 8.230 nan 0.000 0.500 133 V N 2.072 121.967 119.914 -0.032 0.000 2.531 133 V HA 0.741 4.861 4.120 0.000 0.000 0.301 133 V C 0.401 176.489 176.094 -0.010 0.000 1.034 133 V CA -0.217 62.110 62.300 0.046 0.000 0.865 133 V CB 1.342 33.262 31.823 0.162 0.000 0.995 133 V HN 1.346 nan 8.190 nan 0.000 0.424 134 A N 5.427 128.233 122.820 -0.024 0.000 2.260 134 A HA 0.793 5.113 4.320 0.000 0.000 0.314 134 A C -0.163 177.420 177.584 -0.002 0.000 1.257 134 A CA -0.549 51.474 52.037 -0.023 0.000 0.871 134 A CB 0.613 19.591 19.000 -0.037 0.000 1.166 134 A HN 0.780 nan 8.150 nan 0.000 0.522 135 K N 1.390 121.794 120.400 0.006 0.000 2.350 135 K HA 0.629 4.949 4.320 0.000 0.000 0.241 135 K C -1.040 175.562 176.600 0.003 0.000 0.994 135 K CA -0.901 55.391 56.287 0.008 0.000 0.839 135 K CB 2.246 34.758 32.500 0.020 0.000 1.244 135 K HN 0.948 nan 8.250 nan 0.000 0.443 136 N N -0.892 117.804 118.700 -0.006 0.000 3.533 136 N HA 0.078 4.818 4.740 0.000 0.000 0.229 136 N C 0.051 175.537 175.510 -0.040 0.000 1.418 136 N CA -0.769 52.273 53.050 -0.013 0.000 0.880 136 N CB 0.572 39.056 38.487 -0.005 0.000 1.415 136 N HN 0.405 nan 8.380 nan 0.000 0.491 137 R N -0.408 120.056 120.500 -0.060 0.000 2.153 137 R HA -0.104 4.236 4.340 0.000 0.000 0.252 137 R C 1.156 177.375 176.300 -0.135 0.000 1.158 137 R CA 2.180 58.220 56.100 -0.101 0.000 0.975 137 R CB -0.659 29.555 30.300 -0.143 0.000 0.871 137 R HN 0.474 nan 8.270 nan 0.000 0.450 138 V N -1.134 118.685 119.914 -0.157 0.000 2.878 138 V HA 0.121 4.241 4.120 0.000 0.000 0.250 138 V C 1.233 177.281 176.094 -0.076 0.000 1.075 138 V CA 1.337 63.550 62.300 -0.146 0.000 1.096 138 V CB 0.511 32.230 31.823 -0.173 0.000 0.724 138 V HN 0.612 nan 8.190 nan 0.000 0.467 139 G N -0.322 108.447 108.800 -0.052 0.000 2.364 139 G HA2 0.528 4.488 3.960 0.000 0.000 0.286 139 G HA3 0.528 4.488 3.960 0.000 0.000 0.286 139 G C -1.816 173.074 174.900 -0.018 0.000 1.241 139 G CA -0.049 45.032 45.100 -0.031 0.000 0.887 139 G HN 0.359 nan 8.290 nan 0.000 0.484 140 Q N -1.561 118.232 119.800 -0.012 0.000 2.594 140 Q HA 0.693 5.033 4.340 0.000 0.000 0.278 140 Q C -1.170 174.826 176.000 -0.007 0.000 0.961 140 Q CA -0.836 54.964 55.803 -0.006 0.000 0.844 140 Q CB 1.675 30.414 28.738 0.002 0.000 1.475 140 Q HN 1.843 nan 8.270 nan 0.000 0.389 141 A N 1.244 124.060 122.820 -0.007 0.000 2.413 141 A HA 0.847 5.167 4.320 0.000 0.000 0.307 141 A C -0.970 176.611 177.584 -0.004 0.000 1.087 141 A CA -0.682 51.351 52.037 -0.007 0.000 0.750 141 A CB 2.046 21.040 19.000 -0.011 0.000 1.296 141 A HN 0.467 nan 8.150 nan 0.000 0.423 142 V N 1.256 121.173 119.914 0.005 0.000 2.715 142 V HA 0.694 4.814 4.120 0.000 0.000 0.310 142 V C 0.665 176.799 176.094 0.068 0.000 1.054 142 V CA -0.222 62.092 62.300 0.023 0.000 0.928 142 V CB 1.755 33.567 31.823 -0.018 0.000 1.007 142 V HN 1.175 nan 8.190 nan 0.000 0.437 143 S N 3.591 119.358 115.700 0.112 0.000 2.730 143 S HA 0.572 5.042 4.470 0.000 0.000 0.284 143 S C 0.056 174.853 174.600 0.328 0.000 1.153 143 S CA -0.697 57.648 58.200 0.242 0.000 0.995 143 S CB 1.340 64.623 63.200 0.138 0.000 1.058 143 S HN 0.794 nan 8.310 nan 0.000 0.552 144 R N 0.556 121.342 120.500 0.476 0.000 2.694 144 R HA 0.069 4.409 4.340 0.000 0.000 0.268 144 R C -0.662 175.854 176.300 0.360 0.000 1.061 144 R CA 0.055 56.266 56.100 0.184 0.000 1.133 144 R CB -0.111 30.205 30.300 0.027 0.000 1.020 144 R HN 0.867 nan 8.270 nan 0.000 0.475 145 H N 0.955 120.070 119.070 0.076 0.000 2.604 145 H HA 0.341 4.897 4.556 0.000 0.000 0.306 145 H C -0.257 175.219 175.328 0.248 0.000 1.075 145 H CA -0.643 55.543 56.048 0.230 0.000 1.357 145 H CB 1.450 31.261 29.762 0.082 0.000 1.426 145 H HN 0.641 nan 8.280 nan 0.000 0.470 146 A N 2.869 125.963 122.820 0.457 0.000 2.311 146 A HA 0.457 4.777 4.320 0.000 0.000 0.334 146 A C -0.071 177.705 177.584 0.320 0.000 1.139 146 A CA -0.790 51.444 52.037 0.329 0.000 0.830 146 A CB 0.984 20.172 19.000 0.313 0.000 1.234 146 A HN 0.690 nan 8.150 nan 0.000 0.483 147 S N 0.862 116.692 115.700 0.218 0.000 2.449 147 S HA 0.602 5.072 4.470 0.000 0.000 0.310 147 S C -0.839 173.843 174.600 0.137 0.000 1.096 147 S CA -0.516 57.794 58.200 0.183 0.000 1.095 147 S CB 0.870 64.142 63.200 0.120 0.000 1.007 147 S HN 1.137 nan 8.310 nan 0.000 0.474 148 L N 3.932 125.251 121.223 0.160 0.000 2.313 148 L HA 0.605 4.945 4.340 0.000 0.000 0.283 148 L C -0.605 176.264 176.870 -0.002 0.000 1.013 148 L CA -0.067 54.793 54.840 0.032 0.000 0.816 148 L CB 1.392 43.416 42.059 -0.058 0.000 1.236 148 L HN 0.935 nan 8.230 nan 0.000 0.419 149 Q N 4.128 123.899 119.800 -0.049 0.000 2.345 149 Q HA 0.563 4.903 4.340 0.000 0.000 0.275 149 Q C -1.405 174.547 176.000 -0.080 0.000 1.063 149 Q CA -0.983 54.789 55.803 -0.052 0.000 0.819 149 Q CB 2.122 30.846 28.738 -0.023 0.000 1.356 149 Q HN 0.492 nan 8.270 nan 0.000 0.418 150 I N 2.330 122.850 120.570 -0.083 0.000 2.396 150 I HA 0.314 4.484 4.170 0.000 0.000 0.289 150 I C 0.503 176.580 176.117 -0.066 0.000 1.056 150 I CA 0.082 61.329 61.300 -0.088 0.000 1.365 150 I CB 1.071 39.017 38.000 -0.090 0.000 1.407 150 I HN 0.797 nan 8.210 nan 0.000 0.509 151 A N 6.486 129.268 122.820 -0.064 0.000 2.587 151 A HA 0.399 4.719 4.320 0.000 0.000 0.233 151 A C 0.182 177.734 177.584 -0.053 0.000 1.049 151 A CA 0.293 52.298 52.037 -0.054 0.000 0.754 151 A CB -0.043 18.925 19.000 -0.052 0.000 0.977 151 A HN 1.008 nan 8.150 nan 0.000 0.509 152 V N 0.108 119.992 119.914 -0.050 0.000 3.159 152 V HA 0.842 4.962 4.120 0.000 0.000 0.308 152 V C -1.008 175.052 176.094 -0.057 0.000 1.190 152 V CA -0.939 61.331 62.300 -0.051 0.000 1.037 152 V CB 1.962 33.757 31.823 -0.047 0.000 1.060 152 V HN 1.357 nan 8.190 nan 0.000 0.437 153 L N 2.400 123.586 121.223 -0.061 0.000 2.549 153 L HA 0.667 5.007 4.340 0.000 0.000 0.260 153 L C -0.249 176.573 176.870 -0.080 0.000 1.109 153 L CA -0.418 54.376 54.840 -0.077 0.000 0.900 153 L CB 1.006 43.020 42.059 -0.076 0.000 1.119 153 L HN 0.976 nan 8.230 nan 0.000 0.471 154 R N 1.656 122.105 120.500 -0.084 0.000 2.619 154 R HA 0.112 4.452 4.340 0.000 0.000 0.268 154 R C 0.378 176.621 176.300 -0.094 0.000 0.990 154 R CA 0.989 57.043 56.100 -0.077 0.000 1.092 154 R CB 0.328 30.579 30.300 -0.080 0.000 0.935 154 R HN 0.671 nan 8.270 nan 0.000 0.415 155 D N 0.605 120.970 120.400 -0.057 0.000 2.525 155 D HA 0.145 4.786 4.640 0.000 0.000 0.229 155 D C -0.859 175.451 176.300 0.018 0.000 1.202 155 D CA -0.241 53.739 54.000 -0.035 0.000 0.828 155 D CB 0.083 40.879 40.800 -0.005 0.000 1.008 155 D HN 0.230 nan 8.370 nan 0.000 0.493 156 D N 0.438 120.834 120.400 -0.006 0.000 2.502 156 D HA 0.216 4.856 4.640 0.000 0.000 0.249 156 D C -0.436 175.897 176.300 0.055 0.000 1.092 156 D CA -0.535 53.507 54.000 0.070 0.000 0.839 156 D CB 1.126 41.949 40.800 0.040 0.000 1.264 156 D HN -0.073 nan 8.370 nan 0.000 0.511 157 F N 1.489 121.417 119.950 -0.037 0.000 2.471 157 F HA 0.150 4.677 4.527 0.000 0.000 0.353 157 F C 2.180 177.965 175.800 -0.025 0.000 1.113 157 F CA -0.205 57.771 58.000 -0.040 0.000 1.262 157 F CB 0.984 39.953 39.000 -0.052 0.000 1.146 157 F HN 0.274 nan 8.300 nan 0.000 0.578 158 R N 1.188 121.747 120.500 0.099 0.000 2.081 158 R HA 0.027 4.367 4.340 0.000 0.000 0.235 158 R C -0.653 175.706 176.300 0.099 0.000 1.131 158 R CA 1.201 57.340 56.100 0.066 0.000 0.960 158 R CB 0.164 30.481 30.300 0.029 0.000 0.856 158 R HN 0.427 nan 8.270 nan 0.000 0.436 159 V N 0.874 120.875 119.914 0.145 0.000 2.777 159 V HA 0.291 4.411 4.120 0.000 0.000 0.306 159 V C -1.181 174.993 176.094 0.133 0.000 1.112 159 V CA -0.904 61.467 62.300 0.118 0.000 0.917 159 V CB 2.025 33.904 31.823 0.093 0.000 1.018 159 V HN 0.164 nan 8.190 nan 0.000 0.426 160 E N 4.576 124.808 120.200 0.054 0.000 2.221 160 E HA 0.522 4.872 4.350 0.000 0.000 0.268 160 E C -2.605 174.007 176.600 0.020 0.000 0.933 160 E CA -1.932 54.444 56.400 -0.040 0.000 0.809 160 E CB 2.679 32.286 29.700 -0.155 0.000 1.190 160 E HN 0.489 nan 8.360 nan 0.000 0.406 161 P HA 0.141 nan 4.420 nan 0.000 0.275 161 P C -0.975 176.369 177.300 0.073 0.000 1.228 161 P CA -0.155 63.019 63.100 0.123 0.000 0.786 161 P CB 0.708 32.573 31.700 0.276 0.000 0.927 162 K N 1.765 122.204 120.400 0.064 0.000 2.318 162 K HA 0.298 4.618 4.320 0.000 0.000 0.249 162 K C -0.069 176.559 176.600 0.046 0.000 0.942 162 K CA -0.751 55.564 56.287 0.046 0.000 0.808 162 K CB 0.365 32.883 32.500 0.031 0.000 1.189 162 K HN 0.495 nan 8.250 nan 0.000 0.428 163 D N 1.829 122.257 120.400 0.047 0.000 2.629 163 D HA 0.061 4.701 4.640 0.000 0.000 0.228 163 D C -0.304 176.008 176.300 0.021 0.000 1.127 163 D CA 1.100 55.126 54.000 0.043 0.000 0.855 163 D CB 0.623 41.446 40.800 0.038 0.000 1.180 163 D HN 0.494 nan 8.370 nan 0.000 0.484 164 T N 3.060 117.620 114.554 0.010 0.000 2.912 164 T HA 0.453 4.803 4.350 0.000 0.000 0.299 164 T C 0.145 174.838 174.700 -0.013 0.000 1.052 164 T CA -0.793 61.300 62.100 -0.012 0.000 0.996 164 T CB 2.067 70.910 68.868 -0.042 0.000 1.070 164 T HN 0.173 nan 8.240 nan 0.000 0.465 165 R N 0.918 121.410 120.500 -0.013 0.000 2.711 165 R HA 0.892 5.232 4.340 0.000 0.000 0.284 165 R C -1.381 174.907 176.300 -0.020 0.000 0.968 165 R CA -0.951 55.142 56.100 -0.011 0.000 0.924 165 R CB 2.319 32.617 30.300 -0.005 0.000 1.162 165 R HN 0.396 nan 8.270 nan 0.000 0.465 166 V N 0.803 120.706 119.914 -0.019 0.000 3.023 166 V HA 0.607 4.727 4.120 0.000 0.000 0.294 166 V C -1.456 174.628 176.094 -0.017 0.000 1.324 166 V CA -0.579 61.707 62.300 -0.023 0.000 0.979 166 V CB 2.114 33.914 31.823 -0.037 0.000 1.093 166 V HN 0.951 nan 8.190 nan 0.000 0.434 167 A N 4.493 127.304 122.820 -0.016 0.000 2.327 167 A HA 0.827 5.147 4.320 0.000 0.000 0.283 167 A C 0.558 178.134 177.584 -0.013 0.000 1.127 167 A CA 0.316 52.346 52.037 -0.012 0.000 0.810 167 A CB 0.779 19.773 19.000 -0.010 0.000 1.066 167 A HN 1.988 nan 8.150 nan 0.000 0.492 168 K N 0.276 120.670 120.400 -0.010 0.000 2.580 168 K HA 0.390 4.710 4.320 0.000 0.000 0.278 168 K C 1.757 178.349 176.600 -0.012 0.000 0.960 168 K CA 1.049 57.329 56.287 -0.010 0.000 0.988 168 K CB -0.894 31.602 32.500 -0.007 0.000 0.887 168 K HN 2.662 nan 8.250 nan 0.000 0.509 169 G N -0.315 108.477 108.800 -0.013 0.000 2.507 169 G HA2 -0.306 3.654 3.960 0.000 0.000 0.240 169 G HA3 -0.306 3.654 3.960 0.000 0.000 0.240 169 G C 0.609 175.498 174.900 -0.018 0.000 1.119 169 G CA 0.824 45.915 45.100 -0.014 0.000 0.664 169 G HN 0.968 nan 8.290 nan 0.000 0.516 170 E N 0.833 121.021 120.200 -0.020 0.000 2.410 170 E HA 0.423 4.773 4.350 0.000 0.000 0.255 170 E C -0.022 176.558 176.600 -0.032 0.000 1.194 170 E CA 0.606 56.991 56.400 -0.024 0.000 0.955 170 E CB 0.276 29.962 29.700 -0.023 0.000 0.988 170 E HN 0.228 nan 8.360 nan 0.000 0.461 171 T N 0.972 115.505 114.554 -0.036 0.000 2.767 171 T HA 0.490 4.841 4.350 0.000 0.000 0.284 171 T C -0.520 174.144 174.700 -0.061 0.000 0.973 171 T CA -0.668 61.403 62.100 -0.048 0.000 0.996 171 T CB 1.302 70.145 68.868 -0.042 0.000 0.927 171 T HN 0.475 nan 8.240 nan 0.000 0.456 172 A N 3.108 125.878 122.820 -0.085 0.000 2.325 172 A HA 0.869 5.189 4.320 0.000 0.000 0.333 172 A C -0.987 176.515 177.584 -0.136 0.000 1.155 172 A CA -0.712 51.258 52.037 -0.111 0.000 0.814 172 A CB 0.858 19.773 19.000 -0.141 0.000 1.206 172 A HN 0.729 nan 8.150 nan 0.000 0.482 173 L N 2.309 123.454 121.223 -0.130 0.000 2.491 173 L HA 0.507 4.848 4.340 0.000 0.000 0.267 173 L C -1.447 175.347 176.870 -0.127 0.000 0.971 173 L CA -0.022 54.739 54.840 -0.132 0.000 0.857 173 L CB 1.363 43.377 42.059 -0.075 0.000 1.226 173 L HN 0.649 nan 8.230 nan 0.000 0.408 174 L N 4.192 125.296 121.223 -0.198 0.000 2.275 174 L HA 0.496 4.836 4.340 0.000 0.000 0.288 174 L C 0.103 177.014 176.870 0.067 0.000 1.046 174 L CA -0.564 54.206 54.840 -0.117 0.000 0.805 174 L CB 1.430 43.306 42.059 -0.305 0.000 1.193 174 L HN 0.574 nan 8.230 nan 0.000 0.426 175 E N 1.894 122.186 120.200 0.153 0.000 2.301 175 E HA 0.302 4.652 4.350 0.000 0.000 0.275 175 E C -1.036 175.744 176.600 0.301 0.000 1.030 175 E CA -0.301 56.220 56.400 0.201 0.000 0.852 175 E CB 1.958 31.727 29.700 0.116 0.000 1.060 175 E HN 0.495 nan 8.360 nan 0.000 0.401 176 c N 2.713 121.486 118.600 0.289 0.000 2.727 176 c HA 0.553 5.124 4.570 0.000 0.000 0.369 176 c C -0.124 174.071 174.090 0.174 0.000 1.067 176 c CA -0.355 56.103 56.329 0.215 0.000 1.273 176 c CB -0.211 42.385 42.510 0.143 0.000 1.778 176 c HN 0.818 nan 8.230 nan 0.000 0.467 177 G N 7.295 116.203 108.800 0.181 0.000 3.102 177 G HA2 0.532 4.492 3.960 0.000 0.000 0.345 177 G HA3 0.532 4.492 3.960 0.000 0.000 0.345 177 G C -2.458 172.485 174.900 0.071 0.000 1.200 177 G CA -0.875 44.292 45.100 0.112 0.000 1.163 177 G HN 0.668 nan 8.290 nan 0.000 0.465 178 P HA 0.105 nan 4.420 nan 0.000 0.267 178 P C -2.387 174.671 177.300 -0.404 0.000 1.200 178 P CA -0.807 62.085 63.100 -0.347 0.000 0.772 178 P CB 1.116 32.685 31.700 -0.219 0.000 0.855 179 P HA 0.097 nan 4.420 nan 0.000 0.272 179 P C 0.010 177.164 177.300 -0.244 0.000 1.230 179 P CA 0.028 62.891 63.100 -0.394 0.000 0.788 179 P CB 0.163 31.587 31.700 -0.460 0.000 0.949 180 K N 0.548 120.855 120.400 -0.155 0.000 2.326 180 K HA 0.551 4.871 4.320 0.000 0.000 0.275 180 K C 0.595 177.131 176.600 -0.106 0.000 1.018 180 K CA 0.288 56.510 56.287 -0.108 0.000 0.962 180 K CB -0.254 32.201 32.500 -0.074 0.000 0.953 180 K HN 0.883 nan 8.250 nan 0.000 0.475 181 G N -0.308 108.440 108.800 -0.087 0.000 2.673 181 G HA2 0.565 4.526 3.960 0.000 0.000 0.292 181 G HA3 0.565 4.526 3.960 0.000 0.000 0.292 181 G C -1.609 173.256 174.900 -0.058 0.000 1.450 181 G CA -0.360 44.693 45.100 -0.077 0.000 0.837 181 G HN 1.154 nan 8.290 nan 0.000 0.505 182 I N 1.355 121.894 120.570 -0.051 0.000 2.534 182 I HA 0.463 4.633 4.170 0.000 0.000 0.286 182 I C -2.645 173.448 176.117 -0.040 0.000 1.094 182 I CA -2.386 58.889 61.300 -0.041 0.000 1.055 182 I CB 2.754 40.734 38.000 -0.035 0.000 1.225 182 I HN 0.262 nan 8.210 nan 0.000 0.435 183 P HA -0.041 nan 4.420 nan 0.000 0.272 183 P C -0.761 176.517 177.300 -0.037 0.000 1.243 183 P CA -0.040 63.041 63.100 -0.031 0.000 0.803 183 P CB 0.394 32.078 31.700 -0.027 0.000 0.974 184 E N 1.805 121.986 120.200 -0.031 0.000 2.417 184 E HA 0.047 4.397 4.350 0.000 0.000 0.261 184 E C -1.824 174.751 176.600 -0.043 0.000 1.000 184 E CA -1.210 55.169 56.400 -0.036 0.000 0.919 184 E CB -0.403 29.282 29.700 -0.025 0.000 0.955 184 E HN 0.291 nan 8.360 nan 0.000 0.455 185 P HA 0.081 nan 4.420 nan 0.000 0.272 185 P C -0.521 176.746 177.300 -0.055 0.000 1.230 185 P CA -0.276 62.782 63.100 -0.069 0.000 0.788 185 P CB 0.679 32.313 31.700 -0.109 0.000 0.949 186 T N 1.771 116.296 114.554 -0.048 0.000 2.867 186 T HA 0.494 4.845 4.350 0.000 0.000 0.282 186 T C -0.117 174.558 174.700 -0.042 0.000 1.000 186 T CA -0.423 61.658 62.100 -0.031 0.000 1.042 186 T CB 0.745 69.602 68.868 -0.019 0.000 0.973 186 T HN 0.336 nan 8.240 nan 0.000 0.465 187 L N 4.041 125.248 121.223 -0.027 0.000 2.343 187 L HA 0.717 5.057 4.340 0.000 0.000 0.278 187 L C -1.164 175.689 176.870 -0.027 0.000 0.996 187 L CA -0.680 54.130 54.840 -0.049 0.000 0.831 187 L CB 0.683 42.713 42.059 -0.047 0.000 1.232 187 L HN 0.656 nan 8.230 nan 0.000 0.413 188 I N 3.513 124.044 120.570 -0.065 0.000 2.693 188 I HA 0.463 4.633 4.170 0.000 0.000 0.303 188 I C -1.331 174.733 176.117 -0.089 0.000 1.025 188 I CA -0.600 60.699 61.300 -0.002 0.000 1.086 188 I CB 1.752 39.763 38.000 0.020 0.000 1.268 188 I HN 0.670 nan 8.210 nan 0.000 0.440 189 W N 6.623 127.958 121.300 0.058 0.000 2.551 189 W HA 0.611 5.271 4.660 0.000 0.000 0.330 189 W C -0.702 175.853 176.519 0.061 0.000 1.063 189 W CA -0.257 57.135 57.345 0.077 0.000 1.222 189 W CB 1.408 30.939 29.460 0.119 0.000 1.349 189 W HN 0.076 nan 8.180 nan 0.000 0.536 190 I N 3.413 124.156 120.570 0.289 0.000 2.466 190 I HA 0.242 4.412 4.170 0.000 0.000 0.289 190 I C -0.415 175.809 176.117 0.179 0.000 1.026 190 I CA -1.210 60.196 61.300 0.176 0.000 1.078 190 I CB 1.856 39.904 38.000 0.080 0.000 1.249 190 I HN 0.239 nan 8.210 nan 0.000 0.429 191 K N 6.994 127.413 120.400 0.031 0.000 2.389 191 K HA 0.205 4.525 4.320 0.000 0.000 0.261 191 K C -0.817 175.716 176.600 -0.111 0.000 1.014 191 K CA -0.287 55.867 56.287 -0.221 0.000 0.920 191 K CB 0.657 32.836 32.500 -0.536 0.000 1.149 191 K HN 0.574 nan 8.250 nan 0.000 0.444 192 D N 3.971 124.337 120.400 -0.057 0.000 2.737 192 D HA -0.190 4.450 4.640 0.000 0.000 0.238 192 D C 0.726 177.021 176.300 -0.009 0.000 1.157 192 D CA 1.604 55.544 54.000 -0.099 0.000 0.694 192 D CB -1.108 39.607 40.800 -0.142 0.000 1.021 192 D HN 1.114 nan 8.370 nan 0.000 0.420 193 G N -1.898 106.962 108.800 0.101 0.000 2.284 193 G HA2 -0.361 3.599 3.960 0.000 0.000 0.261 193 G HA3 -0.361 3.599 3.960 0.000 0.000 0.261 193 G C 0.435 175.366 174.900 0.051 0.000 0.997 193 G CA 0.396 45.546 45.100 0.083 0.000 0.621 193 G HN 0.706 nan 8.290 nan 0.000 0.534 194 V N 3.324 123.258 119.914 0.033 0.000 2.333 194 V HA 0.454 4.574 4.120 0.000 0.000 0.274 194 V C -1.587 174.533 176.094 0.043 0.000 1.028 194 V CA -1.650 60.666 62.300 0.026 0.000 0.851 194 V CB 1.474 33.301 31.823 0.007 0.000 1.000 194 V HN 0.241 nan 8.190 nan 0.000 0.456 195 P HA 0.117 nan 4.420 nan 0.000 0.266 195 P C -0.390 176.959 177.300 0.082 0.000 1.215 195 P CA -0.017 63.128 63.100 0.074 0.000 0.763 195 P CB 0.744 32.479 31.700 0.058 0.000 0.806 196 L N 4.147 125.442 121.223 0.122 0.000 2.485 196 L HA 0.130 4.470 4.340 0.000 0.000 0.279 196 L C 0.739 177.675 176.870 0.110 0.000 1.124 196 L CA 0.112 55.022 54.840 0.117 0.000 0.888 196 L CB -0.326 41.830 42.059 0.162 0.000 1.217 196 L HN 0.199 nan 8.230 nan 0.000 0.464 197 D N 5.048 125.493 120.400 0.076 0.000 2.435 197 D HA 0.088 4.728 4.640 0.000 0.000 0.230 197 D C 0.071 176.407 176.300 0.060 0.000 1.215 197 D CA 0.279 54.317 54.000 0.064 0.000 0.947 197 D CB 0.622 41.450 40.800 0.046 0.000 1.048 197 D HN 0.579 nan 8.370 nan 0.000 0.512 198 D N 0.333 120.776 120.400 0.073 0.000 3.404 198 D HA -0.005 4.635 4.640 0.000 0.000 0.329 198 D C 0.983 177.329 176.300 0.077 0.000 1.421 198 D CA -0.412 53.626 54.000 0.063 0.000 0.742 198 D CB -0.749 40.086 40.800 0.059 0.000 1.290 198 D HN 0.176 nan 8.370 nan 0.000 0.600 199 L N -0.596 120.669 121.223 0.070 0.000 2.627 199 L HA 0.481 4.821 4.340 0.000 0.000 0.232 199 L C 1.566 178.467 176.870 0.052 0.000 1.150 199 L CA 0.764 55.646 54.840 0.070 0.000 0.917 199 L CB -1.449 40.645 42.059 0.060 0.000 1.104 199 L HN 0.456 nan 8.230 nan 0.000 0.445 200 K N -0.264 120.164 120.400 0.046 0.000 2.863 200 K HA 0.914 5.234 4.320 0.000 0.000 0.304 200 K C 0.591 177.212 176.600 0.034 0.000 1.015 200 K CA 0.331 56.639 56.287 0.035 0.000 1.093 200 K CB 0.053 32.571 32.500 0.029 0.000 1.345 200 K HN 1.911 nan 8.250 nan 0.000 0.500 201 A N -3.033 119.802 122.820 0.027 0.000 2.594 201 A HA 0.776 5.096 4.320 0.000 0.000 0.307 201 A C 0.724 178.319 177.584 0.018 0.000 1.203 201 A CA 0.103 52.155 52.037 0.024 0.000 0.644 201 A CB -0.342 18.672 19.000 0.022 0.000 1.349 201 A HN 2.172 nan 8.150 nan 0.000 0.510 207 S N 2.455 118.155 115.700 0.000 0.000 4.051 207 S HA 0.460 4.930 4.470 0.000 0.000 0.215 207 S C 1.190 175.789 174.600 -0.003 0.000 1.289 207 S CA 0.616 58.814 58.200 -0.002 0.000 0.907 207 S CB -0.847 62.351 63.200 -0.003 0.000 1.603 207 S HN 1.352 nan 8.310 nan 0.000 0.453 208 S N 2.178 117.876 115.700 -0.002 0.000 2.484 208 S HA 0.537 5.007 4.470 0.000 0.000 0.256 208 S C 1.353 175.949 174.600 -0.007 0.000 1.223 208 S CA -0.069 58.130 58.200 -0.002 0.000 1.002 208 S CB 0.213 63.413 63.200 0.001 0.000 1.043 208 S HN 0.459 nan 8.310 nan 0.000 0.517 209 R N -1.374 119.121 120.500 -0.008 0.000 2.009 209 R HA 0.361 4.701 4.340 0.000 0.000 0.206 209 R C -0.314 175.971 176.300 -0.026 0.000 1.356 209 R CA 0.609 56.701 56.100 -0.014 0.000 1.088 209 R CB -0.646 29.650 30.300 -0.007 0.000 0.959 209 R HN 0.418 nan 8.270 nan 0.000 0.469 210 V N 3.435 123.334 119.914 -0.025 0.000 2.439 210 V HA 0.466 4.586 4.120 0.000 0.000 0.282 210 V C -0.369 175.700 176.094 -0.043 0.000 1.039 210 V CA -0.464 61.806 62.300 -0.049 0.000 0.913 210 V CB 1.177 32.975 31.823 -0.041 0.000 0.983 210 V HN 0.546 nan 8.190 nan 0.000 0.460 211 R N 4.620 125.082 120.500 -0.063 0.000 2.707 211 R HA 0.638 4.978 4.340 0.000 0.000 0.272 211 R C -1.586 174.684 176.300 -0.050 0.000 1.011 211 R CA -0.922 55.156 56.100 -0.037 0.000 0.893 211 R CB 1.660 31.948 30.300 -0.018 0.000 1.233 211 R HN 0.509 nan 8.270 nan 0.000 0.464 212 I N 2.011 122.580 120.570 -0.002 0.000 2.581 212 I HA 0.382 4.552 4.170 0.000 0.000 0.288 212 I C -0.140 175.996 176.117 0.032 0.000 1.047 212 I CA -0.769 60.552 61.300 0.034 0.000 1.374 212 I CB 1.623 39.696 38.000 0.120 0.000 1.423 212 I HN 0.415 nan 8.210 nan 0.000 0.549 213 V N 4.710 124.649 119.914 0.041 0.000 3.120 213 V HA 0.283 4.403 4.120 0.000 0.000 0.303 213 V C -0.506 175.617 176.094 0.050 0.000 1.238 213 V CA -0.341 61.978 62.300 0.032 0.000 1.008 213 V CB 1.998 33.825 31.823 0.007 0.000 1.064 213 V HN 0.911 nan 8.190 nan 0.000 0.434 214 D N 3.543 123.967 120.400 0.040 0.000 2.772 214 D HA -0.149 4.491 4.640 0.000 0.000 0.233 214 D C 0.645 176.979 176.300 0.057 0.000 1.143 214 D CA 2.036 56.060 54.000 0.042 0.000 0.700 214 D CB -1.151 39.673 40.800 0.039 0.000 1.076 214 D HN 2.011 nan 8.370 nan 0.000 0.430 215 G N -0.758 108.079 108.800 0.061 0.000 2.274 215 G HA2 0.167 4.127 3.960 0.000 0.000 0.251 215 G HA3 0.167 4.127 3.960 0.000 0.000 0.251 215 G C 1.223 176.181 174.900 0.097 0.000 0.836 215 G CA 1.122 46.263 45.100 0.068 0.000 1.246 215 G HN 1.481 nan 8.290 nan 0.000 0.355 216 G N 0.772 109.666 108.800 0.156 0.000 2.316 216 G HA2 -0.224 3.736 3.960 0.000 0.000 0.203 216 G HA3 -0.224 3.736 3.960 0.000 0.000 0.203 216 G C 0.226 175.369 174.900 0.406 0.000 0.999 216 G CA 0.203 45.439 45.100 0.227 0.000 0.649 216 G HN 0.984 nan 8.290 nan 0.000 0.489 217 N N 0.759 119.627 118.700 0.279 0.000 2.479 217 N HA 0.516 5.256 4.740 0.000 0.000 0.285 217 N C -0.765 174.785 175.510 0.067 0.000 1.075 217 N CA -0.259 52.934 53.050 0.238 0.000 0.967 217 N CB 2.242 40.797 38.487 0.112 0.000 1.137 217 N HN 0.275 nan 8.380 nan 0.000 0.472 218 L N 2.879 123.975 121.223 -0.212 0.000 2.276 218 L HA 0.429 4.769 4.340 0.000 0.000 0.286 218 L C -0.958 175.697 176.870 -0.359 0.000 1.061 218 L CA -0.529 53.968 54.840 -0.573 0.000 0.807 218 L CB 0.735 41.938 42.059 -1.427 0.000 1.177 218 L HN 0.393 nan 8.230 nan 0.000 0.429 219 L N 6.725 127.798 121.223 -0.250 0.000 2.356 219 L HA 0.633 4.973 4.340 0.000 0.000 0.277 219 L C -1.202 175.571 176.870 -0.162 0.000 0.996 219 L CA -0.136 54.600 54.840 -0.173 0.000 0.822 219 L CB 1.473 43.472 42.059 -0.100 0.000 1.256 219 L HN 0.540 nan 8.230 nan 0.000 0.413 220 I N 4.859 125.336 120.570 -0.155 0.000 2.420 220 I HA 0.270 4.440 4.170 0.000 0.000 0.282 220 I C 1.104 177.171 176.117 -0.083 0.000 1.019 220 I CA -0.225 61.003 61.300 -0.120 0.000 1.130 220 I CB 1.843 39.758 38.000 -0.142 0.000 1.262 220 I HN 0.883 nan 8.210 nan 0.000 0.454 221 S N 4.833 120.497 115.700 -0.060 0.000 2.404 221 S HA -0.149 4.321 4.470 0.000 0.000 0.216 221 S C 1.001 175.579 174.600 -0.037 0.000 1.039 221 S CA 0.908 59.081 58.200 -0.044 0.000 1.062 221 S CB -0.221 62.959 63.200 -0.033 0.000 1.046 221 S HN 0.688 nan 8.310 nan 0.000 0.415 222 N N 1.787 120.469 118.700 -0.030 0.000 2.500 222 N HA 0.245 4.986 4.740 0.000 0.000 0.236 222 N C -1.296 174.199 175.510 -0.024 0.000 1.022 222 N CA -0.249 52.787 53.050 -0.024 0.000 0.935 222 N CB 1.080 39.557 38.487 -0.017 0.000 1.147 222 N HN 0.231 nan 8.380 nan 0.000 0.512 223 V N 4.114 124.011 119.914 -0.028 0.000 2.421 223 V HA 0.029 4.149 4.120 0.000 0.000 0.271 223 V C 0.929 177.015 176.094 -0.013 0.000 1.031 223 V CA 0.113 62.397 62.300 -0.026 0.000 1.032 223 V CB -0.014 31.788 31.823 -0.035 0.000 1.009 223 V HN 0.587 nan 8.190 nan 0.000 0.477 224 E N 8.007 128.204 120.200 -0.005 0.000 2.561 224 E HA 0.287 4.637 4.350 0.000 0.000 0.254 224 E C -1.452 175.153 176.600 0.007 0.000 1.213 224 E CA -1.517 54.883 56.400 0.001 0.000 0.995 224 E CB 0.676 30.379 29.700 0.005 0.000 1.233 224 E HN 0.384 nan 8.360 nan 0.000 0.556 225 P HA 0.004 nan 4.420 nan 0.000 0.228 225 P C 1.393 178.705 177.300 0.020 0.000 1.166 225 P CA 0.846 63.953 63.100 0.012 0.000 0.812 225 P CB 0.256 31.961 31.700 0.007 0.000 0.857 226 I N 0.783 121.365 120.570 0.019 0.000 2.567 226 I HA -0.186 3.984 4.170 0.000 0.000 0.257 226 I C 1.008 177.151 176.117 0.044 0.000 1.184 226 I CA 1.395 62.709 61.300 0.023 0.000 1.451 226 I CB -0.243 37.767 38.000 0.017 0.000 1.089 226 I HN -0.208 nan 8.210 nan 0.000 0.441 227 D N 1.242 121.678 120.400 0.060 0.000 2.350 227 D HA -0.091 4.549 4.640 0.000 0.000 0.216 227 D C 0.595 177.001 176.300 0.177 0.000 0.968 227 D CA 0.502 54.574 54.000 0.120 0.000 0.894 227 D CB -0.216 40.627 40.800 0.073 0.000 0.909 227 D HN 0.480 nan 8.370 nan 0.000 0.520 228 E N 0.342 120.605 120.200 0.104 0.000 2.442 228 E HA 0.353 4.703 4.350 0.000 0.000 0.262 228 E C 0.741 177.408 176.600 0.112 0.000 1.004 228 E CA 0.348 56.812 56.400 0.106 0.000 0.928 228 E CB 0.842 30.572 29.700 0.050 0.000 0.937 228 E HN 0.210 nan 8.360 nan 0.000 0.446 229 G N 2.396 111.282 108.800 0.143 0.000 2.359 229 G HA2 -0.049 3.911 3.960 0.000 0.000 0.293 229 G HA3 -0.049 3.911 3.960 0.000 0.000 0.293 229 G C -1.383 173.575 174.900 0.097 0.000 1.300 229 G CA -0.966 44.156 45.100 0.036 0.000 0.888 229 G HN 0.434 nan 8.290 nan 0.000 0.541 230 N N 0.276 118.937 118.700 -0.065 0.000 2.425 230 N HA 0.521 5.262 4.740 0.000 0.000 0.268 230 N C -1.315 174.280 175.510 0.142 0.000 0.991 230 N CA 0.018 53.090 53.050 0.035 0.000 0.931 230 N CB 1.422 39.726 38.487 -0.305 0.000 1.130 230 N HN 0.413 nan 8.380 nan 0.000 0.493 231 Y N 0.968 121.472 120.300 0.340 0.000 2.446 231 Y HA 0.400 4.950 4.550 0.000 0.000 0.338 231 Y C 0.489 176.641 175.900 0.420 0.000 1.055 231 Y CA -0.862 57.490 58.100 0.421 0.000 1.101 231 Y CB 1.935 40.599 38.460 0.341 0.000 1.221 231 Y HN 0.369 nan 8.280 nan 0.000 0.460 232 K N 0.846 121.488 120.400 0.402 0.000 2.557 232 K HA 0.723 5.043 4.320 0.000 0.000 0.261 232 K C -1.635 174.777 176.600 -0.313 0.000 0.932 232 K CA -0.823 55.405 56.287 -0.098 0.000 0.829 232 K CB 1.110 33.238 32.500 -0.620 0.000 1.358 232 K HN 0.747 nan 8.250 nan 0.000 0.430 233 c N 1.336 119.524 118.600 -0.686 0.000 2.454 233 c HA 0.850 5.420 4.570 0.000 0.000 0.336 233 c C -0.010 173.850 174.090 -0.384 0.000 1.189 233 c CA -0.849 54.960 56.329 -0.867 0.000 1.877 233 c CB -0.411 41.212 42.510 -1.477 0.000 2.348 233 c HN 0.821 nan 8.230 nan 0.000 0.508 234 I N 1.786 122.207 120.570 -0.248 0.000 2.689 234 I HA 0.713 4.883 4.170 0.000 0.000 0.299 234 I C 0.261 176.351 176.117 -0.044 0.000 1.059 234 I CA -0.553 60.708 61.300 -0.064 0.000 1.055 234 I CB 1.990 39.945 38.000 -0.075 0.000 1.243 234 I HN 1.011 nan 8.210 nan 0.000 0.425 235 A N 4.834 127.647 122.820 -0.011 0.000 2.401 235 A HA 0.905 5.225 4.320 0.000 0.000 0.310 235 A C -1.172 176.368 177.584 -0.073 0.000 1.075 235 A CA -0.422 51.562 52.037 -0.089 0.000 0.746 235 A CB 1.919 20.786 19.000 -0.222 0.000 1.277 235 A HN 0.756 nan 8.150 nan 0.000 0.425 236 Q N 0.619 120.376 119.800 -0.071 0.000 2.617 236 Q HA 0.563 4.903 4.340 0.000 0.000 0.270 236 Q C -1.479 174.492 176.000 -0.049 0.000 0.967 236 Q CA -0.867 54.902 55.803 -0.055 0.000 0.887 236 Q CB 1.248 29.964 28.738 -0.036 0.000 1.516 236 Q HN 0.861 nan 8.270 nan 0.000 0.395 237 N N 1.080 119.752 118.700 -0.047 0.000 3.418 237 N HA 0.388 5.129 4.740 0.000 0.000 0.316 237 N C 0.280 175.769 175.510 -0.035 0.000 1.601 237 N CA -0.850 52.176 53.050 -0.040 0.000 0.805 237 N CB 0.051 38.510 38.487 -0.046 0.000 1.873 237 N HN 0.624 nan 8.380 nan 0.000 0.615 238 L N -0.117 121.087 121.223 -0.033 0.000 2.021 238 L HA -0.206 4.134 4.340 0.000 0.000 0.215 238 L C 2.120 178.970 176.870 -0.033 0.000 1.074 238 L CA 1.746 56.567 54.840 -0.031 0.000 0.760 238 L CB -0.935 41.104 42.059 -0.033 0.000 0.889 238 L HN 0.380 nan 8.230 nan 0.000 0.433 239 V N -0.712 119.179 119.914 -0.039 0.000 2.317 239 V HA -0.153 3.967 4.120 0.000 0.000 0.251 239 V C 1.359 177.432 176.094 -0.035 0.000 1.065 239 V CA 1.823 64.099 62.300 -0.040 0.000 1.049 239 V CB -1.335 30.460 31.823 -0.046 0.000 0.651 239 V HN 0.742 nan 8.190 nan 0.000 0.450 240 G N -1.837 106.942 108.800 -0.035 0.000 2.439 240 G HA2 0.227 4.187 3.960 0.000 0.000 0.186 240 G HA3 0.227 4.187 3.960 0.000 0.000 0.186 240 G C -0.713 174.169 174.900 -0.031 0.000 1.260 240 G CA 0.106 45.188 45.100 -0.029 0.000 1.020 240 G HN 0.103 nan 8.290 nan 0.000 0.470 241 T N 0.252 114.791 114.554 -0.024 0.000 2.907 241 T HA 0.791 5.141 4.350 0.000 0.000 0.292 241 T C -0.941 173.755 174.700 -0.005 0.000 1.043 241 T CA -0.388 61.700 62.100 -0.019 0.000 1.003 241 T CB 1.917 70.777 68.868 -0.013 0.000 1.084 241 T HN 0.558 nan 8.240 nan 0.000 0.483 242 R N 1.753 122.262 120.500 0.015 0.000 2.538 242 R HA 0.479 4.819 4.340 0.000 0.000 0.292 242 R C -1.069 175.389 176.300 0.263 0.000 1.008 242 R CA -0.528 55.634 56.100 0.104 0.000 0.896 242 R CB 1.362 31.647 30.300 -0.025 0.000 1.187 242 R HN 0.586 nan 8.270 nan 0.000 0.440 243 E N 0.939 121.263 120.200 0.207 0.000 2.199 243 E HA 0.397 4.747 4.350 0.000 0.000 0.269 243 E C -0.590 175.799 176.600 -0.353 0.000 0.899 243 E CA -0.743 55.649 56.400 -0.014 0.000 0.772 243 E CB 2.045 31.678 29.700 -0.111 0.000 1.155 243 E HN 0.651 nan 8.360 nan 0.000 0.408 244 S N 1.169 116.417 115.700 -0.754 0.000 2.652 244 S HA 0.400 4.870 4.470 0.000 0.000 0.270 244 S C 0.403 174.701 174.600 -0.503 0.000 1.243 244 S CA -0.883 56.733 58.200 -0.973 0.000 0.999 244 S CB 1.179 63.761 63.200 -1.029 0.000 0.973 244 S HN 0.452 nan 8.310 nan 0.000 0.544 245 S N 0.307 115.796 115.700 -0.352 0.000 2.634 245 S HA 0.342 4.812 4.470 0.000 0.000 0.261 245 S C -0.598 173.916 174.600 -0.143 0.000 1.271 245 S CA -0.673 57.409 58.200 -0.196 0.000 0.985 245 S CB -0.347 62.799 63.200 -0.090 0.000 0.968 245 S HN 0.689 nan 8.310 nan 0.000 0.568 246 Y N 0.227 120.508 120.300 -0.033 0.000 2.309 246 Y HA 0.477 5.027 4.550 0.000 0.000 0.327 246 Y C 0.654 176.581 175.900 0.046 0.000 1.172 246 Y CA -0.041 58.071 58.100 0.019 0.000 1.280 246 Y CB 0.846 39.317 38.460 0.018 0.000 1.234 246 Y HN 0.903 nan 8.280 nan 0.000 0.512 247 A N 2.386 125.401 122.820 0.325 0.000 2.371 247 A HA 0.787 5.107 4.320 0.000 0.000 0.311 247 A C -0.781 176.947 177.584 0.240 0.000 1.068 247 A CA -0.836 51.334 52.037 0.221 0.000 0.744 247 A CB 0.800 19.913 19.000 0.190 0.000 1.239 247 A HN 0.700 nan 8.150 nan 0.000 0.435 248 K N 1.127 121.618 120.400 0.152 0.000 2.156 248 K HA 0.675 4.995 4.320 0.000 0.000 0.271 248 K C -0.892 175.778 176.600 0.116 0.000 0.995 248 K CA -0.468 55.902 56.287 0.137 0.000 0.890 248 K CB 1.115 33.659 32.500 0.072 0.000 1.073 248 K HN 1.285 nan 8.250 nan 0.000 0.454 249 L N 3.397 124.710 121.223 0.149 0.000 2.276 249 L HA 0.578 4.918 4.340 0.000 0.000 0.286 249 L C -0.816 176.091 176.870 0.062 0.000 1.024 249 L CA -0.883 53.997 54.840 0.066 0.000 0.826 249 L CB 0.701 42.767 42.059 0.013 0.000 1.211 249 L HN 0.670 nan 8.230 nan 0.000 0.422 250 I N 5.837 126.423 120.570 0.028 0.000 2.354 250 I HA 0.351 4.521 4.170 0.000 0.000 0.292 250 I C -0.557 175.565 176.117 0.008 0.000 0.989 250 I CA -0.969 60.343 61.300 0.021 0.000 1.188 250 I CB 1.788 39.797 38.000 0.016 0.000 1.342 250 I HN 0.219 nan 8.210 nan 0.000 0.457 251 V N 6.549 126.469 119.914 0.010 0.000 2.348 251 V HA 0.178 4.298 4.120 0.000 0.000 0.270 251 V C 0.269 176.364 176.094 0.002 0.000 1.037 251 V CA -0.418 61.884 62.300 0.003 0.000 0.872 251 V CB 0.812 32.639 31.823 0.006 0.000 1.002 251 V HN 0.735 nan 8.190 nan 0.000 0.464 252 Q N 4.451 124.250 119.800 -0.002 0.000 3.035 252 Q HA 0.678 5.018 4.340 0.000 0.000 0.354 252 Q C -0.198 175.800 176.000 -0.003 0.000 1.247 252 Q CA -0.015 55.787 55.803 -0.002 0.000 1.068 252 Q CB 1.145 29.881 28.738 -0.003 0.000 1.424 252 Q HN 0.879 nan 8.270 nan 0.000 0.486 253 V N 0.000 119.912 119.914 -0.003 0.000 2.409 253 V HA 0.000 4.120 4.120 0.000 0.000 0.244 253 V CA 0.000 nan 62.300 nan 0.000 1.235 253 V CB 0.000 nan 31.823 nan 0.000 1.184 253 V HN 0.000 nan 8.190 nan 0.000 0.556