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 1znn_1_E DATA FIRST_RESID 18 DATA SEQUENCE KGGVIMDVVN AEQAKIAEAA GAVAVMALEX XXXXXXXXGG VARMADPTVI DATA SEQUENCE EEVMNAVSIP VMAKVRIGHY VEARVLEALG VDYIDESEVL TPADEEFHID DATA SEQUENCE KRQFTVPFVC GCRDLGEAAR RIAEGASMLR TKGEPGTGNI VEAVRHMRKV DATA SEQUENCE NAQIRKVVNM SEDELVAEAK QLGAPVEVLR EIKRLGRLPV VNFAAGGVTT DATA SEQUENCE PADAALMMHL GADGVFVGSG IFKSENPEKY ARAIVEATTH YEDYELIAHL DATA SEQUENCE SKGL 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 18 K HA 0.000 nan 4.320 nan 0.000 0.191 18 K C 0.000 176.602 176.600 0.004 0.000 0.988 18 K CA 0.000 56.304 56.287 0.029 0.000 0.838 18 K CB 0.000 32.526 32.500 0.043 0.000 1.064 19 G N 1.887 110.644 108.800 -0.072 0.000 2.151 19 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.140 19 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.140 19 G C 0.330 175.150 174.900 -0.132 0.000 1.020 19 G CA -0.163 44.880 45.100 -0.096 0.000 0.688 19 G HN 0.921 nan 8.290 nan 0.000 0.500 20 G N -0.463 108.264 108.800 -0.120 0.000 2.441 20 G HA2 0.549 4.509 3.960 -0.000 0.000 0.243 20 G HA3 0.549 4.509 3.960 -0.000 0.000 0.243 20 G C 0.033 174.886 174.900 -0.079 0.000 1.281 20 G CA 0.233 45.320 45.100 -0.020 0.000 0.854 20 G HN 0.948 nan 8.290 nan 0.000 0.560 21 V N 3.510 123.412 119.914 -0.021 0.000 2.398 21 V HA 0.355 4.475 4.120 -0.000 0.000 0.286 21 V C 0.244 176.329 176.094 -0.015 0.000 1.026 21 V CA -0.489 61.799 62.300 -0.021 0.000 0.868 21 V CB 1.335 33.146 31.823 -0.020 0.000 0.982 21 V HN 0.560 nan 8.190 nan 0.000 0.443 22 I N 5.590 126.109 120.570 -0.086 0.000 2.359 22 I HA 0.486 4.656 4.170 -0.000 0.000 0.294 22 I C -0.108 176.016 176.117 0.012 0.000 0.987 22 I CA -0.278 60.928 61.300 -0.158 0.000 1.225 22 I CB 1.555 39.209 38.000 -0.577 0.000 1.366 22 I HN 0.402 nan 8.210 nan 0.000 0.466 23 M N 4.440 124.085 119.600 0.076 0.000 2.364 23 M HA 0.344 4.824 4.480 -0.000 0.000 0.334 23 M C -1.119 175.292 176.300 0.186 0.000 1.107 23 M CA -0.823 54.573 55.300 0.159 0.000 0.988 23 M CB 1.812 34.525 32.600 0.188 0.000 1.673 23 M HN 0.377 nan 8.290 nan 0.000 0.441 24 D N 2.679 123.211 120.400 0.219 0.000 2.308 24 D HA 0.425 5.065 4.640 -0.000 0.000 0.251 24 D C -0.707 175.690 176.300 0.162 0.000 1.127 24 D CA 0.098 54.203 54.000 0.174 0.000 0.876 24 D CB 1.185 42.082 40.800 0.162 0.000 1.176 24 D HN 0.396 nan 8.370 nan 0.000 0.446 25 V N 0.008 119.950 119.914 0.047 0.000 2.925 25 V HA 0.540 4.660 4.120 -0.000 0.000 0.311 25 V C 0.519 176.552 176.094 -0.100 0.000 1.104 25 V CA -0.894 61.348 62.300 -0.096 0.000 0.954 25 V CB 1.721 33.481 31.823 -0.106 0.000 1.022 25 V HN 0.283 nan 8.190 nan 0.000 0.427 26 V N -0.227 119.587 119.914 -0.167 0.000 3.528 26 V HA 0.513 4.633 4.120 -0.000 0.000 0.294 26 V C 0.225 176.256 176.094 -0.106 0.000 1.404 26 V CA 1.065 63.300 62.300 -0.109 0.000 1.065 26 V CB -1.169 30.597 31.823 -0.094 0.000 0.904 26 V HN 1.304 nan 8.190 nan 0.000 0.435 27 N N -1.350 117.268 118.700 -0.136 0.000 3.179 27 N HA 0.608 5.348 4.740 -0.000 0.000 0.250 27 N C 0.490 175.937 175.510 -0.104 0.000 1.507 27 N CA -0.060 52.926 53.050 -0.105 0.000 0.883 27 N CB 0.940 39.365 38.487 -0.103 0.000 1.435 27 N HN 0.063 nan 8.380 nan 0.000 0.532 28 A N -0.191 122.585 122.820 -0.073 0.000 1.873 28 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 28 A C 1.770 179.318 177.584 -0.060 0.000 1.186 28 A CA 1.972 53.977 52.037 -0.054 0.000 0.616 28 A CB -1.176 17.803 19.000 -0.035 0.000 0.823 28 A HN 0.854 nan 8.150 nan 0.000 0.442 29 E N -0.120 120.038 120.200 -0.069 0.000 2.049 29 E HA -0.314 4.036 4.350 -0.000 0.000 0.198 29 E C 2.134 178.682 176.600 -0.087 0.000 1.007 29 E CA 1.793 58.157 56.400 -0.060 0.000 0.809 29 E CB -0.270 29.396 29.700 -0.058 0.000 0.749 29 E HN 0.753 nan 8.360 nan 0.000 0.450 30 Q N -0.159 119.507 119.800 -0.222 0.000 2.084 30 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 30 Q C 2.281 178.185 176.000 -0.160 0.000 0.978 30 Q CA 1.303 56.842 55.803 -0.441 0.000 0.844 30 Q CB -0.205 27.971 28.738 -0.936 0.000 0.898 30 Q HN 0.413 nan 8.270 nan 0.000 0.426 31 A N 1.596 124.351 122.820 -0.107 0.000 1.940 31 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 31 A C 1.917 179.517 177.584 0.026 0.000 1.176 31 A CA 1.628 53.654 52.037 -0.020 0.000 0.631 31 A CB -0.276 18.708 19.000 -0.028 0.000 0.814 31 A HN 0.205 nan 8.150 nan 0.000 0.446 32 K N -0.543 119.868 120.400 0.018 0.000 2.103 32 K HA 0.091 4.411 4.320 -0.000 0.000 0.204 32 K C 1.782 178.423 176.600 0.069 0.000 1.052 32 K CA 1.143 57.451 56.287 0.035 0.000 0.945 32 K CB -0.286 32.227 32.500 0.022 0.000 0.722 32 K HN 0.500 nan 8.250 nan 0.000 0.443 33 I N 1.380 122.013 120.570 0.104 0.000 2.163 33 I HA -0.324 3.846 4.170 -0.000 0.000 0.243 33 I C 2.558 178.778 176.117 0.172 0.000 1.085 33 I CA 1.243 62.643 61.300 0.167 0.000 1.347 33 I CB -0.468 37.710 38.000 0.296 0.000 1.044 33 I HN 0.171 nan 8.210 nan 0.000 0.408 34 A N 0.434 123.377 122.820 0.206 0.000 1.845 34 A HA -0.291 4.029 4.320 -0.000 0.000 0.215 34 A C 2.304 179.944 177.584 0.094 0.000 1.195 34 A CA 2.052 54.192 52.037 0.172 0.000 0.616 34 A CB -0.821 18.294 19.000 0.192 0.000 0.832 34 A HN 0.495 nan 8.150 nan 0.000 0.443 35 E N -0.186 120.058 120.200 0.072 0.000 2.070 35 E HA -0.214 4.136 4.350 -0.000 0.000 0.197 35 E C 2.054 178.680 176.600 0.043 0.000 1.004 35 E CA 1.432 57.861 56.400 0.047 0.000 0.805 35 E CB -0.302 29.420 29.700 0.036 0.000 0.744 35 E HN 0.532 nan 8.360 nan 0.000 0.451 36 A N 0.476 123.325 122.820 0.050 0.000 2.067 36 A HA 0.016 4.336 4.320 -0.000 0.000 0.219 36 A C 2.181 179.790 177.584 0.042 0.000 1.158 36 A CA 1.487 53.550 52.037 0.043 0.000 0.661 36 A CB -0.374 18.654 19.000 0.047 0.000 0.801 36 A HN 0.400 nan 8.150 nan 0.000 0.452 37 A N -2.096 120.754 122.820 0.050 0.000 2.178 37 A HA 0.438 4.758 4.320 -0.000 0.000 0.211 37 A C 1.594 179.195 177.584 0.029 0.000 1.157 37 A CA 1.184 53.245 52.037 0.041 0.000 0.780 37 A CB -0.447 18.580 19.000 0.045 0.000 0.828 37 A HN 1.773 nan 8.150 nan 0.000 0.476 38 G N -1.894 106.924 108.800 0.029 0.000 2.141 38 G HA2 0.221 4.181 3.960 -0.000 0.000 0.164 38 G HA3 0.221 4.181 3.960 -0.000 0.000 0.164 38 G C 0.325 175.233 174.900 0.013 0.000 1.009 38 G CA 0.033 45.143 45.100 0.017 0.000 0.677 38 G HN 1.405 nan 8.290 nan 0.000 0.508 39 A N -0.048 122.786 122.820 0.024 0.000 2.483 39 A HA 0.606 4.926 4.320 -0.000 0.000 0.238 39 A C 1.814 179.404 177.584 0.009 0.000 1.070 39 A CA 0.763 52.812 52.037 0.019 0.000 0.770 39 A CB 0.600 19.623 19.000 0.039 0.000 1.008 39 A HN 1.615 nan 8.150 nan 0.000 0.497 40 V N -1.358 118.555 119.914 -0.001 0.000 3.608 40 V HA 0.551 4.671 4.120 -0.000 0.000 0.269 40 V C 0.651 176.729 176.094 -0.027 0.000 1.245 40 V CA 0.929 63.226 62.300 -0.006 0.000 1.138 40 V CB -1.637 30.192 31.823 0.010 0.000 0.841 40 V HN 2.000 nan 8.190 nan 0.000 0.451 41 A N -0.165 122.634 122.820 -0.035 0.000 2.549 41 A HA 0.693 5.013 4.320 -0.000 0.000 0.291 41 A C -0.979 176.594 177.584 -0.020 0.000 1.034 41 A CA 0.013 52.024 52.037 -0.043 0.000 0.655 41 A CB 1.230 20.164 19.000 -0.110 0.000 1.299 41 A HN 1.415 nan 8.150 nan 0.000 0.427 42 V N -1.495 118.422 119.914 0.005 0.000 2.769 42 V HA 0.902 5.022 4.120 -0.000 0.000 0.312 42 V C -0.328 175.795 176.094 0.049 0.000 1.061 42 V CA -0.751 61.571 62.300 0.036 0.000 0.931 42 V CB 1.695 33.543 31.823 0.042 0.000 1.010 42 V HN 1.425 nan 8.190 nan 0.000 0.433 43 M N 4.732 124.384 119.600 0.087 0.000 2.055 43 M HA 0.770 5.250 4.480 -0.000 0.000 0.347 43 M C 0.101 176.436 176.300 0.059 0.000 1.123 43 M CA -0.537 54.822 55.300 0.099 0.000 1.035 43 M CB 0.228 32.933 32.600 0.176 0.000 1.484 43 M HN 1.151 nan 8.290 nan 0.000 0.428 44 A N 6.838 129.676 122.820 0.030 0.000 2.396 44 A HA 0.605 4.924 4.320 -0.000 0.000 0.279 44 A C -0.822 176.763 177.584 0.002 0.000 1.165 44 A CA -0.289 51.751 52.037 0.005 0.000 0.824 44 A CB -0.292 18.704 19.000 -0.006 0.000 1.100 44 A HN 0.925 nan 8.150 nan 0.000 0.516 45 L N 1.683 122.903 121.223 -0.005 0.000 2.303 45 L HA 0.807 5.147 4.340 -0.000 0.000 0.266 45 L C 0.219 177.079 176.870 -0.017 0.000 1.011 45 L CA -0.628 54.209 54.840 -0.006 0.000 0.818 45 L CB 2.014 44.076 42.059 0.005 0.000 1.326 45 L HN 0.986 nan 8.230 nan 0.000 0.435 57 G N -0.374 108.429 108.800 0.004 0.000 2.590 57 G HA2 0.466 4.426 3.960 -0.000 0.000 0.276 57 G HA3 0.466 4.426 3.960 -0.000 0.000 0.276 57 G C 0.204 175.108 174.900 0.006 0.000 1.337 57 G CA -0.180 44.922 45.100 0.005 0.000 1.030 57 G HN 1.111 nan 8.290 nan 0.000 0.534 58 V N 0.397 120.316 119.914 0.008 0.000 2.530 58 V HA 0.483 4.603 4.120 -0.000 0.000 0.282 58 V C 0.794 176.893 176.094 0.009 0.000 1.048 58 V CA -0.170 62.137 62.300 0.011 0.000 0.997 58 V CB 1.007 32.840 31.823 0.017 0.000 0.987 58 V HN 0.916 nan 8.190 nan 0.000 0.477 59 A N 6.857 129.683 122.820 0.009 0.000 2.280 59 A HA 0.678 4.998 4.320 -0.000 0.000 0.320 59 A C 0.205 177.792 177.584 0.006 0.000 1.366 59 A CA -0.589 51.450 52.037 0.005 0.000 0.938 59 A CB 0.201 19.203 19.000 0.003 0.000 1.157 59 A HN 0.876 nan 8.150 nan 0.000 0.536 60 R N 1.783 122.282 120.500 -0.003 0.000 2.875 60 R HA 0.531 4.871 4.340 -0.000 0.000 0.251 60 R C 0.281 176.560 176.300 -0.035 0.000 1.123 60 R CA -1.097 54.995 56.100 -0.015 0.000 1.064 60 R CB 1.041 31.331 30.300 -0.017 0.000 1.205 60 R HN 0.845 nan 8.270 nan 0.000 0.503 61 M N 1.559 121.118 119.600 -0.069 0.000 2.235 61 M HA 0.037 4.517 4.480 -0.000 0.000 0.336 61 M C -0.183 176.087 176.300 -0.051 0.000 1.146 61 M CA 0.383 55.640 55.300 -0.072 0.000 1.018 61 M CB 0.556 33.087 32.600 -0.115 0.000 1.694 61 M HN 0.756 nan 8.290 nan 0.000 0.451 62 A N 4.122 126.918 122.820 -0.041 0.000 2.448 62 A HA 0.066 4.386 4.320 -0.000 0.000 0.239 62 A C -0.302 177.263 177.584 -0.033 0.000 1.080 62 A CA -0.156 51.862 52.037 -0.032 0.000 0.779 62 A CB -0.001 18.983 19.000 -0.027 0.000 1.026 62 A HN 0.920 nan 8.150 nan 0.000 0.499 63 D N 0.818 121.202 120.400 -0.026 0.000 2.458 63 D HA 0.252 4.892 4.640 -0.000 0.000 0.243 63 D C -1.557 174.728 176.300 -0.025 0.000 1.146 63 D CA -0.919 53.066 54.000 -0.024 0.000 0.877 63 D CB 0.791 41.579 40.800 -0.019 0.000 1.176 63 D HN 0.155 nan 8.370 nan 0.000 0.461 64 P HA -0.194 nan 4.420 nan 0.000 0.217 64 P C 1.140 178.428 177.300 -0.020 0.000 1.151 64 P CA 1.342 64.428 63.100 -0.023 0.000 0.849 64 P CB 0.076 31.764 31.700 -0.020 0.000 0.787 65 T N -0.604 113.939 114.554 -0.018 0.000 2.624 65 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 65 T C 1.839 176.527 174.700 -0.020 0.000 1.041 65 T CA 1.694 63.784 62.100 -0.017 0.000 1.159 65 T CB -1.280 67.578 68.868 -0.016 0.000 0.863 65 T HN -0.084 nan 8.240 nan 0.000 0.434 66 V N 1.266 121.167 119.914 -0.022 0.000 2.332 66 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 66 V C 2.378 178.457 176.094 -0.025 0.000 1.055 66 V CA 1.654 63.938 62.300 -0.025 0.000 1.038 66 V CB -0.653 31.154 31.823 -0.026 0.000 0.651 66 V HN 0.503 nan 8.190 nan 0.000 0.450 67 I N -0.468 120.088 120.570 -0.023 0.000 2.353 67 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 67 I C 2.421 178.526 176.117 -0.019 0.000 1.119 67 I CA 1.358 62.645 61.300 -0.022 0.000 1.417 67 I CB -0.436 37.549 38.000 -0.024 0.000 1.078 67 I HN 0.339 nan 8.210 nan 0.000 0.421 68 E N 0.700 120.889 120.200 -0.019 0.000 2.106 68 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 68 E C 2.075 178.666 176.600 -0.016 0.000 0.984 68 E CA 0.979 57.370 56.400 -0.016 0.000 0.806 68 E CB -0.086 29.605 29.700 -0.015 0.000 0.750 68 E HN 0.461 nan 8.360 nan 0.000 0.458 69 E N 0.645 120.834 120.200 -0.018 0.000 2.118 69 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 69 E C 2.041 178.629 176.600 -0.021 0.000 0.992 69 E CA 1.082 57.469 56.400 -0.020 0.000 0.804 69 E CB 0.224 29.910 29.700 -0.025 0.000 0.741 69 E HN 0.061 nan 8.360 nan 0.000 0.458 70 V N 0.789 120.689 119.914 -0.022 0.000 2.379 70 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 70 V C 2.399 178.486 176.094 -0.012 0.000 1.044 70 V CA 1.559 63.847 62.300 -0.021 0.000 1.036 70 V CB -0.367 31.443 31.823 -0.022 0.000 0.664 70 V HN 0.347 nan 8.190 nan 0.000 0.453 71 M N 0.482 120.076 119.600 -0.011 0.000 2.108 71 M HA -0.189 4.291 4.480 -0.000 0.000 0.261 71 M C 1.920 178.217 176.300 -0.006 0.000 1.066 71 M CA 1.717 57.013 55.300 -0.007 0.000 1.107 71 M CB -0.467 32.128 32.600 -0.009 0.000 1.356 71 M HN 0.386 nan 8.290 nan 0.000 0.406 72 N N 0.159 118.854 118.700 -0.008 0.000 2.512 72 N HA -0.002 4.738 4.740 -0.000 0.000 0.183 72 N C 1.356 176.863 175.510 -0.005 0.000 1.073 72 N CA 1.187 54.233 53.050 -0.006 0.000 0.911 72 N CB -0.221 38.261 38.487 -0.008 0.000 0.964 72 N HN 0.330 nan 8.380 nan 0.000 0.447 73 A N 0.154 122.970 122.820 -0.006 0.000 2.081 73 A HA 0.214 4.534 4.320 -0.000 0.000 0.214 73 A C 0.930 178.514 177.584 0.001 0.000 1.158 73 A CA 0.416 52.450 52.037 -0.005 0.000 0.724 73 A CB 0.156 19.149 19.000 -0.012 0.000 0.826 73 A HN 0.092 nan 8.150 nan 0.000 0.463 74 V N -4.841 115.075 119.914 0.003 0.000 3.188 74 V HA 0.679 4.799 4.120 -0.000 0.000 0.305 74 V C 0.201 176.300 176.094 0.008 0.000 1.232 74 V CA 0.090 62.395 62.300 0.008 0.000 1.043 74 V CB 1.513 33.342 31.823 0.011 0.000 1.068 74 V HN 0.017 nan 8.190 nan 0.000 0.439 75 S N 1.222 116.929 115.700 0.010 0.000 2.505 75 S HA 0.362 4.832 4.470 -0.000 0.000 0.216 75 S C 0.782 175.389 174.600 0.012 0.000 1.018 75 S CA 0.465 58.671 58.200 0.010 0.000 0.911 75 S CB -0.197 63.009 63.200 0.010 0.000 0.818 75 S HN 0.937 nan 8.310 nan 0.000 0.497 76 I N 0.868 121.445 120.570 0.013 0.000 2.938 76 I HA 0.322 4.492 4.170 -0.000 0.000 0.285 76 I C -2.875 173.250 176.117 0.014 0.000 1.182 76 I CA -2.178 59.130 61.300 0.013 0.000 1.388 76 I CB -0.356 37.651 38.000 0.012 0.000 1.390 76 I HN -0.175 nan 8.210 nan 0.000 0.600 77 P HA 0.107 nan 4.420 nan 0.000 0.266 77 P C -0.779 176.535 177.300 0.023 0.000 1.195 77 P CA -0.096 63.020 63.100 0.028 0.000 0.768 77 P CB 0.695 32.422 31.700 0.045 0.000 0.838 78 V N 4.469 124.401 119.914 0.030 0.000 2.448 78 V HA 0.400 4.520 4.120 -0.000 0.000 0.295 78 V C 0.312 176.430 176.094 0.040 0.000 1.025 78 V CA -0.367 61.948 62.300 0.025 0.000 0.859 78 V CB 1.226 33.056 31.823 0.011 0.000 0.988 78 V HN 0.459 nan 8.190 nan 0.000 0.431 79 M N 3.938 123.565 119.600 0.045 0.000 2.537 79 M HA 0.926 5.406 4.480 -0.000 0.000 0.324 79 M C -0.230 176.087 176.300 0.027 0.000 1.187 79 M CA -0.558 54.777 55.300 0.058 0.000 0.993 79 M CB 2.071 34.724 32.600 0.087 0.000 1.666 79 M HN 0.641 nan 8.290 nan 0.000 0.461 80 A N 1.399 124.220 122.820 0.002 0.000 2.564 80 A HA 0.838 5.157 4.320 -0.000 0.000 0.288 80 A C -1.364 176.202 177.584 -0.030 0.000 1.164 80 A CA -0.948 51.080 52.037 -0.015 0.000 0.712 80 A CB 1.819 20.800 19.000 -0.032 0.000 1.303 80 A HN 0.824 nan 8.150 nan 0.000 0.418 81 K N -0.072 120.310 120.400 -0.029 0.000 2.203 81 K HA 0.658 4.978 4.320 -0.000 0.000 0.251 81 K C -0.671 175.910 176.600 -0.031 0.000 0.944 81 K CA -0.710 55.561 56.287 -0.026 0.000 0.829 81 K CB 2.165 34.655 32.500 -0.017 0.000 1.125 81 K HN 0.793 nan 8.250 nan 0.000 0.430 82 V N -1.277 118.630 119.914 -0.011 0.000 3.074 82 V HA 0.560 4.680 4.120 -0.000 0.000 0.314 82 V C -0.467 175.649 176.094 0.036 0.000 1.117 82 V CA -1.331 60.969 62.300 -0.001 0.000 1.014 82 V CB 1.691 33.523 31.823 0.015 0.000 1.057 82 V HN 0.663 nan 8.190 nan 0.000 0.438 83 R N 1.555 122.085 120.500 0.050 0.000 2.543 83 R HA 0.477 4.817 4.340 -0.000 0.000 0.277 83 R C -0.157 176.198 176.300 0.091 0.000 1.074 83 R CA -0.376 55.770 56.100 0.076 0.000 1.076 83 R CB 0.628 30.999 30.300 0.118 0.000 0.993 83 R HN 0.702 nan 8.270 nan 0.000 0.459 84 I N 2.161 122.745 120.570 0.024 0.000 2.821 84 I HA -0.162 4.007 4.170 -0.000 0.000 0.294 84 I C 1.446 177.533 176.117 -0.049 0.000 1.210 84 I CA 1.381 62.647 61.300 -0.056 0.000 1.430 84 I CB 0.329 38.210 38.000 -0.198 0.000 1.356 84 I HN 1.020 nan 8.210 nan 0.000 0.563 85 G N 4.350 113.136 108.800 -0.022 0.000 2.184 85 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.264 85 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.264 85 G C 0.472 175.442 174.900 0.117 0.000 0.975 85 G CA -0.137 44.985 45.100 0.036 0.000 0.642 85 G HN 0.775 nan 8.290 nan 0.000 0.536 86 H N 0.075 119.195 119.070 0.084 0.000 3.092 86 H HA 0.299 4.855 4.556 -0.000 0.000 0.263 86 H C 1.285 176.723 175.328 0.183 0.000 1.611 86 H CA -0.212 55.907 56.048 0.118 0.000 1.457 86 H CB -0.443 29.364 29.762 0.076 0.000 1.731 86 H HN 0.426 nan 8.280 nan 0.000 0.532 87 Y N 3.706 124.166 120.300 0.267 0.000 2.081 87 Y HA -0.315 4.235 4.550 -0.000 0.000 0.280 87 Y C 1.823 177.964 175.900 0.401 0.000 1.163 87 Y CA 2.232 60.524 58.100 0.320 0.000 1.135 87 Y CB -0.308 38.283 38.460 0.219 0.000 0.970 87 Y HN 0.322 nan 8.280 nan 0.000 0.498 88 V N 0.752 120.948 119.914 0.469 0.000 2.343 88 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 88 V C 2.222 178.405 176.094 0.148 0.000 1.051 88 V CA 2.291 64.763 62.300 0.286 0.000 1.036 88 V CB -0.746 31.284 31.823 0.344 0.000 0.654 88 V HN 0.442 nan 8.190 nan 0.000 0.451 89 E N 0.125 120.375 120.200 0.083 0.000 2.130 89 E HA -0.275 4.075 4.350 -0.000 0.000 0.196 89 E C 2.294 178.881 176.600 -0.021 0.000 0.998 89 E CA 1.488 57.803 56.400 -0.142 0.000 0.806 89 E CB -0.304 29.166 29.700 -0.384 0.000 0.738 89 E HN 0.634 nan 8.360 nan 0.000 0.459 90 A N 1.268 124.125 122.820 0.063 0.000 1.897 90 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 90 A C 2.008 179.707 177.584 0.192 0.000 1.181 90 A CA 0.890 52.960 52.037 0.055 0.000 0.620 90 A CB -0.229 18.781 19.000 0.017 0.000 0.821 90 A HN 0.061 nan 8.150 nan 0.000 0.443 91 R N -0.417 120.206 120.500 0.205 0.000 2.120 91 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 91 R C 2.019 178.343 176.300 0.040 0.000 1.123 91 R CA 1.354 57.514 56.100 0.100 0.000 0.975 91 R CB -0.846 29.387 30.300 -0.112 0.000 0.866 91 R HN 0.421 nan 8.270 nan 0.000 0.446 92 V N 1.842 121.768 119.914 0.020 0.000 2.307 92 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 92 V C 2.470 178.555 176.094 -0.014 0.000 1.045 92 V CA 1.547 63.844 62.300 -0.004 0.000 1.024 92 V CB -0.392 31.419 31.823 -0.019 0.000 0.651 92 V HN 0.235 nan 8.190 nan 0.000 0.449 93 L N -0.212 120.994 121.223 -0.028 0.000 2.083 93 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 93 L C 2.531 179.375 176.870 -0.043 0.000 1.083 93 L CA 1.899 56.709 54.840 -0.050 0.000 0.752 93 L CB -0.624 41.380 42.059 -0.091 0.000 0.899 93 L HN 0.476 nan 8.230 nan 0.000 0.433 94 E N 0.841 121.035 120.200 -0.010 0.000 2.017 94 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 94 E C 2.258 178.857 176.600 -0.002 0.000 0.997 94 E CA 1.377 57.785 56.400 0.013 0.000 0.804 94 E CB -0.055 29.718 29.700 0.123 0.000 0.757 94 E HN 0.405 nan 8.360 nan 0.000 0.448 95 A N 0.923 123.743 122.820 -0.001 0.000 1.986 95 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 95 A C 2.174 179.750 177.584 -0.013 0.000 1.171 95 A CA 1.305 53.337 52.037 -0.009 0.000 0.640 95 A CB -0.649 18.346 19.000 -0.008 0.000 0.811 95 A HN 0.369 nan 8.150 nan 0.000 0.451 96 L N -1.634 119.579 121.223 -0.017 0.000 2.478 96 L HA 0.124 4.464 4.340 -0.000 0.000 0.223 96 L C 1.703 178.561 176.870 -0.020 0.000 1.140 96 L CA 0.617 55.446 54.840 -0.019 0.000 0.842 96 L CB -0.198 41.847 42.059 -0.023 0.000 0.953 96 L HN 0.615 nan 8.230 nan 0.000 0.452 97 G N 0.405 109.192 108.800 -0.023 0.000 2.132 97 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.228 97 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.228 97 G C 0.355 175.238 174.900 -0.028 0.000 1.000 97 G CA 0.112 45.198 45.100 -0.023 0.000 0.693 97 G HN 0.236 nan 8.290 nan 0.000 0.515 98 V N -2.248 117.643 119.914 -0.039 0.000 3.139 98 V HA 0.444 4.564 4.120 -0.000 0.000 0.307 98 V C 1.201 177.268 176.094 -0.046 0.000 1.095 98 V CA 0.818 63.095 62.300 -0.039 0.000 1.160 98 V CB 0.980 32.770 31.823 -0.054 0.000 1.003 98 V HN 0.115 nan 8.190 nan 0.000 0.489 99 D N 0.705 121.097 120.400 -0.013 0.000 2.271 99 D HA 0.119 4.759 4.640 -0.000 0.000 0.206 99 D C -0.212 176.075 176.300 -0.021 0.000 0.967 99 D CA 1.550 55.550 54.000 -0.001 0.000 0.867 99 D CB 0.224 41.056 40.800 0.053 0.000 0.960 99 D HN 0.730 nan 8.370 nan 0.000 0.509 100 Y N -0.476 119.756 120.300 -0.113 0.000 2.513 100 Y HA 0.358 4.908 4.550 -0.000 0.000 0.340 100 Y C -0.938 174.822 175.900 -0.232 0.000 1.055 100 Y CA -0.813 57.194 58.100 -0.154 0.000 1.020 100 Y CB 1.973 40.380 38.460 -0.089 0.000 1.301 100 Y HN -0.334 nan 8.280 nan 0.000 0.453 101 I N 3.407 123.826 120.570 -0.251 0.000 2.354 101 I HA 0.215 4.385 4.170 -0.000 0.000 0.292 101 I C -0.904 175.146 176.117 -0.112 0.000 0.989 101 I CA -0.678 60.401 61.300 -0.368 0.000 1.188 101 I CB 1.345 38.760 38.000 -0.976 0.000 1.342 101 I HN 0.510 nan 8.210 nan 0.000 0.457 102 D N 6.628 127.017 120.400 -0.018 0.000 2.411 102 D HA 0.022 4.662 4.640 -0.000 0.000 0.225 102 D C 0.047 176.388 176.300 0.068 0.000 1.156 102 D CA -0.203 53.819 54.000 0.037 0.000 0.874 102 D CB 0.694 41.483 40.800 -0.018 0.000 1.034 102 D HN 0.461 nan 8.370 nan 0.000 0.502 103 E N 2.833 123.140 120.200 0.178 0.000 1.881 103 E HA 0.059 4.409 4.350 -0.000 0.000 0.264 103 E C -0.873 175.787 176.600 0.099 0.000 1.243 103 E CA -0.089 56.417 56.400 0.177 0.000 0.965 103 E CB 0.149 29.994 29.700 0.242 0.000 1.055 103 E HN 0.163 nan 8.360 nan 0.000 0.412 104 S N 3.561 119.293 115.700 0.052 0.000 2.437 104 S HA 0.055 4.525 4.470 -0.000 0.000 0.305 104 S C 0.957 175.565 174.600 0.014 0.000 1.109 104 S CA -0.816 57.393 58.200 0.015 0.000 1.099 104 S CB 1.146 64.340 63.200 -0.011 0.000 1.004 104 S HN 0.649 nan 8.310 nan 0.000 0.475 105 E N 4.427 124.633 120.200 0.011 0.000 2.478 105 E HA -0.088 4.262 4.350 -0.000 0.000 0.198 105 E C 1.501 178.100 176.600 -0.001 0.000 1.046 105 E CA 1.120 57.524 56.400 0.007 0.000 0.870 105 E CB -0.622 29.085 29.700 0.012 0.000 0.818 105 E HN 0.576 nan 8.360 nan 0.000 0.527 106 V N -1.493 118.418 119.914 -0.006 0.000 3.406 106 V HA 0.123 4.243 4.120 -0.000 0.000 0.263 106 V C 1.026 177.119 176.094 -0.001 0.000 1.172 106 V CA -0.088 62.209 62.300 -0.004 0.000 1.140 106 V CB -0.565 31.253 31.823 -0.008 0.000 0.784 106 V HN -0.055 nan 8.190 nan 0.000 0.467 107 L N 1.094 122.316 121.223 -0.000 0.000 2.456 107 L HA 0.422 4.762 4.340 -0.000 0.000 0.257 107 L C 0.851 177.725 176.870 0.007 0.000 1.162 107 L CA 0.537 55.380 54.840 0.004 0.000 0.808 107 L CB 0.703 42.766 42.059 0.007 0.000 1.136 107 L HN 0.111 nan 8.230 nan 0.000 0.466 108 T N 2.765 117.326 114.554 0.012 0.000 2.738 108 T HA 0.215 4.565 4.350 -0.000 0.000 0.293 108 T C -2.324 172.385 174.700 0.015 0.000 0.913 108 T CA -0.942 61.165 62.100 0.012 0.000 1.103 108 T CB 0.167 69.044 68.868 0.016 0.000 0.880 108 T HN 0.316 nan 8.240 nan 0.000 0.526 109 P HA 0.103 nan 4.420 nan 0.000 0.263 109 P C 0.236 177.535 177.300 -0.002 0.000 1.175 109 P CA -0.016 63.074 63.100 -0.018 0.000 0.761 109 P CB 0.494 32.162 31.700 -0.052 0.000 0.794 110 A N 2.302 125.128 122.820 0.010 0.000 2.063 110 A HA 0.068 4.387 4.320 -0.000 0.000 0.211 110 A C 0.641 178.206 177.584 -0.032 0.000 1.177 110 A CA 0.930 52.973 52.037 0.010 0.000 0.759 110 A CB -0.022 19.001 19.000 0.039 0.000 0.857 110 A HN 0.497 nan 8.150 nan 0.000 0.468 111 D N -0.676 119.695 120.400 -0.048 0.000 2.620 111 D HA 0.312 4.952 4.640 -0.000 0.000 0.252 111 D C -0.138 176.092 176.300 -0.117 0.000 1.207 111 D CA -0.251 53.720 54.000 -0.049 0.000 0.884 111 D CB 1.360 42.167 40.800 0.012 0.000 1.262 111 D HN 0.234 nan 8.370 nan 0.000 0.552 112 E N 1.533 121.660 120.200 -0.121 0.000 2.478 112 E HA 0.007 4.357 4.350 -0.000 0.000 0.194 112 E C 0.642 177.108 176.600 -0.224 0.000 1.045 112 E CA 0.514 56.824 56.400 -0.150 0.000 0.868 112 E CB 0.845 30.483 29.700 -0.104 0.000 0.885 112 E HN 0.548 nan 8.360 nan 0.000 0.505 113 E N -0.502 119.482 120.200 -0.360 0.000 2.228 113 E HA 0.079 4.429 4.350 -0.000 0.000 0.197 113 E C -0.312 175.909 176.600 -0.632 0.000 0.909 113 E CA 0.231 56.226 56.400 -0.676 0.000 0.911 113 E CB 0.441 29.379 29.700 -1.270 0.000 0.887 113 E HN 0.006 nan 8.360 nan 0.000 0.481 114 F N 1.402 121.346 119.950 -0.011 0.000 2.449 114 F HA 0.337 4.864 4.527 -0.000 0.000 0.342 114 F C 0.587 176.389 175.800 0.003 0.000 1.127 114 F CA -0.893 57.123 58.000 0.026 0.000 0.975 114 F CB 0.865 39.868 39.000 0.005 0.000 1.146 114 F HN -0.090 nan 8.300 nan 0.000 0.444 115 H N 2.448 121.597 119.070 0.132 0.000 2.597 115 H HA 0.356 4.912 4.556 -0.000 0.000 0.370 115 H C 0.223 175.586 175.328 0.058 0.000 1.281 115 H CA -0.500 55.585 56.048 0.061 0.000 1.422 115 H CB 1.328 31.093 29.762 0.006 0.000 1.524 115 H HN 0.442 nan 8.280 nan 0.000 0.607 116 I N 1.391 122.031 120.570 0.116 0.000 2.710 116 I HA -0.173 3.997 4.170 -0.000 0.000 0.286 116 I C 0.884 176.996 176.117 -0.008 0.000 1.181 116 I CA 0.339 61.668 61.300 0.049 0.000 1.430 116 I CB 0.100 38.019 38.000 -0.135 0.000 1.367 116 I HN 0.447 nan 8.210 nan 0.000 0.577 117 D N 6.724 127.182 120.400 0.098 0.000 2.489 117 D HA 0.010 4.650 4.640 -0.000 0.000 0.237 117 D C 0.932 177.288 176.300 0.092 0.000 1.212 117 D CA 0.221 54.268 54.000 0.078 0.000 1.058 117 D CB 0.389 41.248 40.800 0.099 0.000 1.098 117 D HN 0.371 nan 8.370 nan 0.000 0.509 118 K N 1.546 121.851 120.400 -0.158 0.000 2.362 118 K HA -0.038 4.282 4.320 -0.000 0.000 0.200 118 K C 1.817 178.458 176.600 0.067 0.000 1.046 118 K CA 0.470 56.547 56.287 -0.350 0.000 0.952 118 K CB 0.336 32.378 32.500 -0.764 0.000 0.753 118 K HN 0.270 nan 8.250 nan 0.000 0.466 119 R N 0.767 121.313 120.500 0.078 0.000 2.159 119 R HA -0.103 4.237 4.340 -0.000 0.000 0.237 119 R C 1.539 177.928 176.300 0.148 0.000 1.131 119 R CA 0.908 57.068 56.100 0.101 0.000 0.982 119 R CB -0.070 30.264 30.300 0.058 0.000 0.868 119 R HN 0.185 nan 8.270 nan 0.000 0.453 120 Q N -0.358 119.570 119.800 0.213 0.000 2.466 120 Q HA 0.086 4.426 4.340 -0.000 0.000 0.210 120 Q C -0.377 175.628 176.000 0.008 0.000 0.961 120 Q CA 0.649 56.523 55.803 0.117 0.000 0.953 120 Q CB 0.158 28.960 28.738 0.107 0.000 1.011 120 Q HN 0.205 nan 8.270 nan 0.000 0.516 121 F N -0.503 119.502 119.950 0.092 0.000 2.522 121 F HA 0.161 4.688 4.527 -0.000 0.000 0.324 121 F C 1.585 177.433 175.800 0.080 0.000 1.077 121 F CA -0.525 57.548 58.000 0.121 0.000 0.944 121 F CB 1.816 40.999 39.000 0.305 0.000 1.175 121 F HN -0.155 nan 8.300 nan 0.000 0.468 122 T N -0.613 114.058 114.554 0.196 0.000 2.976 122 T HA 0.041 4.391 4.350 -0.000 0.000 0.257 122 T C 0.610 175.358 174.700 0.080 0.000 1.051 122 T CA 0.353 62.514 62.100 0.102 0.000 1.141 122 T CB -0.164 68.726 68.868 0.036 0.000 0.881 122 T HN 0.302 nan 8.240 nan 0.000 0.461 123 V N 5.012 124.985 119.914 0.098 0.000 2.637 123 V HA 0.372 4.492 4.120 -0.000 0.000 0.296 123 V C -2.178 173.839 176.094 -0.129 0.000 1.046 123 V CA -2.285 59.975 62.300 -0.067 0.000 1.066 123 V CB 0.893 32.639 31.823 -0.128 0.000 0.968 123 V HN 0.384 nan 8.190 nan 0.000 0.483 124 P HA 0.232 nan 4.420 nan 0.000 0.275 124 P C -1.152 175.842 177.300 -0.509 0.000 1.228 124 P CA 0.041 62.871 63.100 -0.451 0.000 0.786 124 P CB 0.487 31.628 31.700 -0.932 0.000 0.927 125 F N 0.768 120.605 119.950 -0.189 0.000 2.443 125 F HA 0.360 4.887 4.527 -0.000 0.000 0.335 125 F C 0.763 176.730 175.800 0.279 0.000 1.104 125 F CA -1.054 56.962 58.000 0.027 0.000 1.013 125 F CB 1.936 40.904 39.000 -0.054 0.000 1.136 125 F HN 0.050 nan 8.300 nan 0.000 0.470 126 V N 3.275 123.469 119.914 0.467 0.000 2.617 126 V HA 0.572 4.692 4.120 -0.000 0.000 0.298 126 V C -0.882 175.311 176.094 0.166 0.000 1.048 126 V CA -0.371 62.080 62.300 0.251 0.000 0.964 126 V CB 1.215 33.086 31.823 0.081 0.000 1.004 126 V HN 0.917 nan 8.190 nan 0.000 0.466 127 C N 4.195 123.551 119.300 0.094 0.000 2.797 127 C HA 0.783 5.243 4.460 -0.000 0.000 0.306 127 C C 0.621 175.611 174.990 0.001 0.000 1.207 127 C CA -0.614 58.435 59.018 0.052 0.000 1.507 127 C CB 1.288 29.049 27.740 0.036 0.000 2.028 127 C HN 1.140 nan 8.230 nan 0.000 0.475 128 G N 0.302 109.092 108.800 -0.016 0.000 2.507 128 G HA2 0.609 4.569 3.960 -0.000 0.000 0.271 128 G HA3 0.609 4.569 3.960 -0.000 0.000 0.271 128 G C -0.332 174.537 174.900 -0.052 0.000 1.189 128 G CA 0.118 45.194 45.100 -0.041 0.000 0.859 128 G HN 1.412 nan 8.290 nan 0.000 0.542 129 C N -0.241 119.015 119.300 -0.074 0.000 3.321 129 C HA 0.788 5.248 4.460 -0.000 0.000 0.329 129 C C 0.539 175.407 174.990 -0.204 0.000 1.394 129 C CA -1.022 57.930 59.018 -0.109 0.000 1.291 129 C CB 1.485 29.188 27.740 -0.062 0.000 1.606 129 C HN 0.822 nan 8.230 nan 0.000 0.463 130 R N 0.325 120.681 120.500 -0.239 0.000 2.513 130 R HA 0.354 4.694 4.340 -0.000 0.000 0.245 130 R C -0.801 175.446 176.300 -0.088 0.000 0.908 130 R CA 0.681 56.556 56.100 -0.375 0.000 1.023 130 R CB 0.558 30.578 30.300 -0.467 0.000 1.338 130 R HN 0.973 nan 8.270 nan 0.000 0.575 131 D N -2.125 118.241 120.400 -0.056 0.000 2.665 131 D HA 0.023 4.663 4.640 -0.000 0.000 0.287 131 D C 0.122 176.414 176.300 -0.014 0.000 1.266 131 D CA -0.813 53.180 54.000 -0.012 0.000 0.830 131 D CB 0.591 41.385 40.800 -0.010 0.000 1.356 131 D HN -0.230 nan 8.370 nan 0.000 0.437 132 L N 0.779 122.000 121.223 -0.002 0.000 2.141 132 L HA 0.236 4.576 4.340 -0.000 0.000 0.209 132 L C 2.026 178.890 176.870 -0.011 0.000 1.094 132 L CA 2.492 57.331 54.840 -0.002 0.000 0.763 132 L CB -0.970 41.091 42.059 0.004 0.000 0.908 132 L HN 0.770 nan 8.230 nan 0.000 0.437 133 G N -1.264 107.527 108.800 -0.015 0.000 2.402 133 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.216 133 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.216 133 G C 1.498 176.377 174.900 -0.034 0.000 1.162 133 G CA 0.709 45.797 45.100 -0.020 0.000 0.777 133 G HN 0.496 nan 8.290 nan 0.000 0.539 134 E N 0.380 120.554 120.200 -0.044 0.000 2.031 134 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 134 E C 2.858 179.416 176.600 -0.070 0.000 0.994 134 E CA 1.032 57.392 56.400 -0.067 0.000 0.800 134 E CB -0.265 29.390 29.700 -0.076 0.000 0.752 134 E HN 0.301 nan 8.360 nan 0.000 0.447 135 A N 1.361 124.153 122.820 -0.047 0.000 1.884 135 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 135 A C 2.456 180.023 177.584 -0.029 0.000 1.197 135 A CA 2.583 54.602 52.037 -0.031 0.000 0.637 135 A CB -1.221 17.775 19.000 -0.008 0.000 0.827 135 A HN 0.454 nan 8.150 nan 0.000 0.450 136 A N -0.649 122.157 122.820 -0.023 0.000 1.940 136 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 136 A C 2.251 179.817 177.584 -0.030 0.000 1.176 136 A CA 1.695 53.721 52.037 -0.018 0.000 0.631 136 A CB -0.490 18.503 19.000 -0.012 0.000 0.814 136 A HN 0.599 nan 8.150 nan 0.000 0.446 137 R N -1.136 119.335 120.500 -0.048 0.000 2.092 137 R HA -0.047 4.293 4.340 -0.000 0.000 0.231 137 R C 2.386 178.633 176.300 -0.089 0.000 1.119 137 R CA 1.034 57.096 56.100 -0.063 0.000 0.970 137 R CB -0.268 29.984 30.300 -0.079 0.000 0.864 137 R HN 0.351 nan 8.270 nan 0.000 0.440 138 R N 0.993 121.426 120.500 -0.112 0.000 2.070 138 R HA -0.079 4.261 4.340 -0.000 0.000 0.233 138 R C 2.319 178.583 176.300 -0.060 0.000 1.137 138 R CA 1.304 57.332 56.100 -0.120 0.000 0.945 138 R CB -0.823 29.412 30.300 -0.109 0.000 0.845 138 R HN 0.274 nan 8.270 nan 0.000 0.430 139 I N 1.023 121.575 120.570 -0.029 0.000 2.145 139 I HA -0.313 3.857 4.170 -0.000 0.000 0.244 139 I C 2.419 178.531 176.117 -0.009 0.000 1.075 139 I CA 1.755 63.052 61.300 -0.005 0.000 1.332 139 I CB -0.518 37.486 38.000 0.007 0.000 1.033 139 I HN 0.130 nan 8.210 nan 0.000 0.410 140 A N -0.063 122.747 122.820 -0.017 0.000 2.121 140 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 140 A C 2.072 179.647 177.584 -0.014 0.000 1.154 140 A CA 1.417 53.447 52.037 -0.011 0.000 0.679 140 A CB -0.520 18.475 19.000 -0.010 0.000 0.795 140 A HN 0.500 nan 8.150 nan 0.000 0.458 141 E N -1.988 118.193 120.200 -0.032 0.000 2.385 141 E HA 0.245 4.595 4.350 -0.000 0.000 0.194 141 E C 1.230 177.801 176.600 -0.049 0.000 1.013 141 E CA 0.447 56.824 56.400 -0.038 0.000 0.866 141 E CB 0.087 29.750 29.700 -0.062 0.000 0.832 141 E HN 0.688 nan 8.360 nan 0.000 0.500 142 G N 0.526 109.305 108.800 -0.035 0.000 2.318 142 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.172 142 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.172 142 G C 0.384 175.285 174.900 0.003 0.000 1.002 142 G CA -0.314 44.776 45.100 -0.017 0.000 0.697 142 G HN 0.407 nan 8.290 nan 0.000 0.483 143 A N 0.540 123.357 122.820 -0.004 0.000 2.587 143 A HA 0.573 4.893 4.320 -0.000 0.000 0.233 143 A C 1.404 179.051 177.584 0.106 0.000 1.049 143 A CA 1.600 53.678 52.037 0.067 0.000 0.754 143 A CB 0.373 19.404 19.000 0.052 0.000 0.977 143 A HN 0.931 nan 8.150 nan 0.000 0.509 144 S N 0.648 116.454 115.700 0.176 0.000 2.505 144 S HA 0.281 4.751 4.470 -0.000 0.000 0.216 144 S C 0.443 175.171 174.600 0.212 0.000 1.018 144 S CA 0.261 58.568 58.200 0.178 0.000 0.911 144 S CB -0.014 63.285 63.200 0.165 0.000 0.818 144 S HN 0.771 nan 8.310 nan 0.000 0.497 145 M N 1.132 120.868 119.600 0.227 0.000 2.531 145 M HA 0.514 4.994 4.480 -0.000 0.000 0.286 145 M C -2.308 174.052 176.300 0.100 0.000 1.232 145 M CA -0.632 54.744 55.300 0.127 0.000 0.877 145 M CB 1.801 34.410 32.600 0.014 0.000 1.726 145 M HN 0.040 nan 8.290 nan 0.000 0.463 146 L N 2.019 123.292 121.223 0.083 0.000 2.333 146 L HA 0.748 5.088 4.340 -0.000 0.000 0.263 146 L C -0.987 175.958 176.870 0.126 0.000 1.014 146 L CA -0.961 53.928 54.840 0.082 0.000 0.820 146 L CB 2.536 44.638 42.059 0.070 0.000 1.352 146 L HN 0.747 nan 8.230 nan 0.000 0.421 147 R N -1.415 119.136 120.500 0.085 0.000 2.774 147 R HA 0.570 4.910 4.340 -0.000 0.000 0.272 147 R C -0.842 175.496 176.300 0.063 0.000 1.000 147 R CA -0.862 55.308 56.100 0.117 0.000 0.906 147 R CB 1.279 31.569 30.300 -0.016 0.000 1.227 147 R HN 0.593 nan 8.270 nan 0.000 0.468 148 T N -0.827 113.791 114.554 0.108 0.000 2.946 148 T HA 0.085 4.435 4.350 -0.000 0.000 0.311 148 T C 0.720 175.469 174.700 0.082 0.000 1.063 148 T CA -0.394 61.782 62.100 0.127 0.000 1.139 148 T CB 0.828 69.826 68.868 0.216 0.000 0.994 148 T HN 0.704 nan 8.240 nan 0.000 0.547 149 K N 2.342 122.769 120.400 0.045 0.000 2.147 149 K HA 0.104 4.424 4.320 -0.000 0.000 0.205 149 K C 1.757 178.446 176.600 0.148 0.000 1.049 149 K CA 0.718 57.024 56.287 0.031 0.000 0.936 149 K CB -0.969 31.480 32.500 -0.085 0.000 0.722 149 K HN 0.999 nan 8.250 nan 0.000 0.446 150 G N 1.849 110.856 108.800 0.345 0.000 2.574 150 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.295 150 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.295 150 G C -0.358 174.618 174.900 0.126 0.000 1.300 150 G CA 0.239 45.441 45.100 0.171 0.000 0.944 150 G HN 0.421 nan 8.290 nan 0.000 0.551 151 E N 0.958 121.189 120.200 0.052 0.000 3.108 151 E HA 0.406 4.756 4.350 -0.000 0.000 0.228 151 E C -2.549 174.069 176.600 0.029 0.000 1.176 151 E CA -1.754 54.670 56.400 0.040 0.000 0.881 151 E CB 1.157 30.869 29.700 0.020 0.000 1.354 151 E HN 0.257 nan 8.360 nan 0.000 0.400 152 P HA 0.100 nan 4.420 nan 0.000 0.268 152 P C 0.694 178.007 177.300 0.021 0.000 1.205 152 P CA 0.819 63.934 63.100 0.024 0.000 0.771 152 P CB 0.918 32.627 31.700 0.015 0.000 0.858 153 G N 1.685 110.499 108.800 0.024 0.000 2.234 153 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.235 153 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.235 153 G C 0.998 175.908 174.900 0.018 0.000 0.997 153 G CA 0.583 45.695 45.100 0.020 0.000 0.623 153 G HN 0.664 nan 8.290 nan 0.000 0.514 154 T N -1.663 112.902 114.554 0.018 0.000 3.051 154 T HA 0.415 4.765 4.350 -0.000 0.000 0.255 154 T C 2.462 177.170 174.700 0.015 0.000 1.085 154 T CA 1.713 63.821 62.100 0.014 0.000 1.109 154 T CB 0.099 68.973 68.868 0.011 0.000 0.921 154 T HN 2.239 nan 8.240 nan 0.000 0.488 155 G N 1.650 110.462 108.800 0.020 0.000 2.160 155 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.251 155 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.251 155 G C -0.134 174.777 174.900 0.019 0.000 1.008 155 G CA 0.148 45.263 45.100 0.024 0.000 0.724 155 G HN 0.833 nan 8.290 nan 0.000 0.514 156 N N 0.007 118.715 118.700 0.012 0.000 2.399 156 N HA 0.490 5.230 4.740 -0.000 0.000 0.280 156 N C 1.335 176.842 175.510 -0.004 0.000 1.008 156 N CA -0.667 52.385 53.050 0.002 0.000 0.894 156 N CB 1.041 39.526 38.487 -0.002 0.000 1.273 156 N HN 0.448 nan 8.380 nan 0.000 0.486 157 I N 1.138 121.702 120.570 -0.009 0.000 3.578 157 I HA 0.104 4.274 4.170 -0.000 0.000 0.295 157 I C 1.564 177.652 176.117 -0.048 0.000 1.280 157 I CA -0.051 61.238 61.300 -0.019 0.000 1.347 157 I CB 0.068 38.062 38.000 -0.011 0.000 1.051 157 I HN 0.212 nan 8.210 nan 0.000 0.460 158 V N 2.070 121.955 119.914 -0.049 0.000 2.317 158 V HA -0.274 3.846 4.120 -0.000 0.000 0.251 158 V C 2.706 178.724 176.094 -0.127 0.000 1.065 158 V CA 2.350 64.609 62.300 -0.068 0.000 1.049 158 V CB -0.324 31.470 31.823 -0.048 0.000 0.651 158 V HN 0.523 nan 8.190 nan 0.000 0.450 159 E N -0.042 120.062 120.200 -0.160 0.000 2.072 159 E HA -0.071 4.279 4.350 -0.000 0.000 0.190 159 E C 2.315 178.568 176.600 -0.579 0.000 0.982 159 E CA 1.359 57.550 56.400 -0.348 0.000 0.803 159 E CB -0.773 28.805 29.700 -0.205 0.000 0.755 159 E HN 0.651 nan 8.360 nan 0.000 0.453 160 A N 1.325 123.998 122.820 -0.244 0.000 1.892 160 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 160 A C 2.641 180.159 177.584 -0.110 0.000 1.188 160 A CA 1.851 53.823 52.037 -0.108 0.000 0.631 160 A CB -0.895 18.100 19.000 -0.008 0.000 0.822 160 A HN 0.138 nan 8.150 nan 0.000 0.447 161 V N 0.183 120.033 119.914 -0.107 0.000 2.287 161 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 161 V C 2.688 178.733 176.094 -0.081 0.000 1.053 161 V CA 2.451 64.710 62.300 -0.068 0.000 1.027 161 V CB -0.849 30.944 31.823 -0.050 0.000 0.646 161 V HN 0.712 nan 8.190 nan 0.000 0.447 162 R N -0.502 119.900 120.500 -0.163 0.000 2.083 162 R HA -0.208 4.132 4.340 -0.000 0.000 0.237 162 R C 2.298 178.585 176.300 -0.021 0.000 1.137 162 R CA 2.370 58.397 56.100 -0.121 0.000 0.951 162 R CB -0.433 29.762 30.300 -0.176 0.000 0.851 162 R HN 0.719 nan 8.270 nan 0.000 0.434 163 H N -0.719 118.356 119.070 0.010 0.000 2.357 163 H HA -0.119 4.437 4.556 -0.000 0.000 0.301 163 H C 2.106 177.442 175.328 0.012 0.000 1.082 163 H CA 1.336 57.390 56.048 0.011 0.000 1.342 163 H CB -0.076 29.693 29.762 0.012 0.000 1.389 163 H HN 0.160 nan 8.280 nan 0.000 0.511 164 M N 0.928 120.597 119.600 0.115 0.000 2.067 164 M HA -0.147 4.333 4.480 -0.000 0.000 0.260 164 M C 2.060 178.385 176.300 0.041 0.000 1.069 164 M CA 1.454 56.793 55.300 0.064 0.000 1.117 164 M CB -0.139 32.480 32.600 0.033 0.000 1.334 164 M HN 0.005 nan 8.290 nan 0.000 0.407 165 R N 0.008 120.524 120.500 0.028 0.000 2.096 165 R HA -0.205 4.135 4.340 -0.000 0.000 0.240 165 R C 2.296 178.613 176.300 0.029 0.000 1.139 165 R CA 1.843 57.955 56.100 0.020 0.000 0.952 165 R CB -0.907 29.401 30.300 0.012 0.000 0.854 165 R HN 0.349 nan 8.270 nan 0.000 0.436 166 K N 0.453 120.882 120.400 0.048 0.000 2.001 166 K HA -0.055 4.265 4.320 -0.000 0.000 0.208 166 K C 2.046 178.670 176.600 0.039 0.000 1.048 166 K CA 1.208 57.523 56.287 0.048 0.000 0.932 166 K CB -0.427 32.116 32.500 0.071 0.000 0.715 166 K HN -0.064 nan 8.250 nan 0.000 0.437 167 V N 1.958 121.900 119.914 0.047 0.000 2.282 167 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 167 V C 1.926 178.035 176.094 0.024 0.000 1.057 167 V CA 2.245 64.566 62.300 0.034 0.000 1.032 167 V CB -0.772 31.076 31.823 0.041 0.000 0.645 167 V HN 0.391 nan 8.190 nan 0.000 0.447 168 N N 0.431 119.144 118.700 0.022 0.000 2.188 168 N HA -0.073 4.667 4.740 -0.000 0.000 0.184 168 N C 1.882 177.396 175.510 0.007 0.000 1.018 168 N CA 1.588 54.644 53.050 0.011 0.000 0.858 168 N CB -0.641 37.846 38.487 -0.000 0.000 0.989 168 N HN 0.489 nan 8.380 nan 0.000 0.426 169 A N 1.142 123.968 122.820 0.010 0.000 1.940 169 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 169 A C 2.122 179.711 177.584 0.009 0.000 1.176 169 A CA 1.422 53.464 52.037 0.008 0.000 0.631 169 A CB -0.537 18.470 19.000 0.011 0.000 0.814 169 A HN 0.365 nan 8.150 nan 0.000 0.446 170 Q N -0.827 118.980 119.800 0.012 0.000 2.137 170 Q HA 0.012 4.352 4.340 -0.000 0.000 0.198 170 Q C 2.016 178.022 176.000 0.010 0.000 0.960 170 Q CA 1.083 56.893 55.803 0.011 0.000 0.847 170 Q CB -0.222 28.523 28.738 0.012 0.000 0.915 170 Q HN 0.733 nan 8.270 nan 0.000 0.448 171 I N 0.611 121.188 120.570 0.011 0.000 2.142 171 I HA -0.319 3.851 4.170 -0.000 0.000 0.240 171 I C 2.422 178.544 176.117 0.008 0.000 1.078 171 I CA 1.313 62.620 61.300 0.010 0.000 1.343 171 I CB -0.223 37.784 38.000 0.013 0.000 1.046 171 I HN 0.148 nan 8.210 nan 0.000 0.405 172 R N 0.574 121.078 120.500 0.006 0.000 2.096 172 R HA -0.251 4.089 4.340 -0.000 0.000 0.240 172 R C 2.361 178.664 176.300 0.005 0.000 1.139 172 R CA 1.701 57.803 56.100 0.004 0.000 0.952 172 R CB -0.423 29.878 30.300 0.002 0.000 0.854 172 R HN 0.334 nan 8.270 nan 0.000 0.436 173 K N 0.667 121.071 120.400 0.006 0.000 2.026 173 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 173 K C 2.002 178.606 176.600 0.006 0.000 1.048 173 K CA 1.426 57.716 56.287 0.006 0.000 0.929 173 K CB 0.022 32.526 32.500 0.006 0.000 0.713 173 K HN 0.001 nan 8.250 nan 0.000 0.439 174 V N 0.733 120.651 119.914 0.007 0.000 2.358 174 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 174 V C 2.310 178.408 176.094 0.007 0.000 1.047 174 V CA 1.437 63.741 62.300 0.007 0.000 1.035 174 V CB -0.111 31.716 31.823 0.008 0.000 0.658 174 V HN 0.167 nan 8.190 nan 0.000 0.452 175 V N 0.620 120.539 119.914 0.008 0.000 2.324 175 V HA -0.262 3.858 4.120 -0.000 0.000 0.250 175 V C 2.129 178.227 176.094 0.007 0.000 1.060 175 V CA 2.462 64.766 62.300 0.008 0.000 1.042 175 V CB -0.739 31.088 31.823 0.008 0.000 0.650 175 V HN 0.602 nan 8.190 nan 0.000 0.450 176 N N -0.415 118.289 118.700 0.006 0.000 2.280 176 N HA 0.109 4.849 4.740 -0.000 0.000 0.192 176 N C 0.491 176.004 175.510 0.005 0.000 1.109 176 N CA -0.024 53.030 53.050 0.006 0.000 0.855 176 N CB -0.014 38.477 38.487 0.005 0.000 0.974 176 N HN 0.676 nan 8.380 nan 0.000 0.482 177 M N -1.017 118.587 119.600 0.006 0.000 2.359 177 M HA 0.448 4.928 4.480 -0.000 0.000 0.322 177 M C 0.174 176.477 176.300 0.005 0.000 1.166 177 M CA -0.489 54.815 55.300 0.005 0.000 1.067 177 M CB 1.003 33.606 32.600 0.005 0.000 1.523 177 M HN -0.280 nan 8.290 nan 0.000 0.467 178 S N 1.734 117.436 115.700 0.005 0.000 2.558 178 S HA -0.061 4.409 4.470 -0.000 0.000 0.293 178 S C 0.911 175.514 174.600 0.005 0.000 1.292 178 S CA 0.066 58.269 58.200 0.004 0.000 1.063 178 S CB 0.646 63.849 63.200 0.004 0.000 0.831 178 S HN 0.903 nan 8.310 nan 0.000 0.499 179 E N 2.966 123.169 120.200 0.005 0.000 2.070 179 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 179 E C 1.348 177.951 176.600 0.004 0.000 1.004 179 E CA 2.067 58.470 56.400 0.005 0.000 0.805 179 E CB -0.165 29.538 29.700 0.005 0.000 0.744 179 E HN 0.784 nan 8.360 nan 0.000 0.451 180 D N -0.159 120.243 120.400 0.004 0.000 2.392 180 D HA -0.148 4.492 4.640 -0.000 0.000 0.228 180 D C 0.825 177.127 176.300 0.004 0.000 1.003 180 D CA 0.677 54.680 54.000 0.004 0.000 0.917 180 D CB -0.295 40.508 40.800 0.003 0.000 0.890 180 D HN 0.438 nan 8.370 nan 0.000 0.532 181 E N -0.483 119.720 120.200 0.004 0.000 2.481 181 E HA 0.188 4.538 4.350 -0.000 0.000 0.198 181 E C 1.845 178.447 176.600 0.004 0.000 1.027 181 E CA -0.230 56.172 56.400 0.004 0.000 0.900 181 E CB 0.293 29.996 29.700 0.004 0.000 0.993 181 E HN 0.277 nan 8.360 nan 0.000 0.482 182 L N 0.303 121.528 121.223 0.004 0.000 2.156 182 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 182 L C 2.242 179.114 176.870 0.004 0.000 1.095 182 L CA 0.595 55.438 54.840 0.004 0.000 0.770 182 L CB -0.175 41.887 42.059 0.005 0.000 0.914 182 L HN 0.072 nan 8.230 nan 0.000 0.439 183 V N 0.145 120.061 119.914 0.004 0.000 2.295 183 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 183 V C 2.756 178.852 176.094 0.003 0.000 1.049 183 V CA 1.875 64.177 62.300 0.003 0.000 1.024 183 V CB -0.766 31.059 31.823 0.003 0.000 0.648 183 V HN 0.479 nan 8.190 nan 0.000 0.447 184 A N -0.158 122.664 122.820 0.003 0.000 1.902 184 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 184 A C 2.179 179.765 177.584 0.003 0.000 1.181 184 A CA 2.146 54.185 52.037 0.003 0.000 0.623 184 A CB -0.550 18.451 19.000 0.003 0.000 0.818 184 A HN 0.573 nan 8.150 nan 0.000 0.443 185 E N 0.249 120.451 120.200 0.003 0.000 2.058 185 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 185 E C 2.053 178.654 176.600 0.002 0.000 0.997 185 E CA 1.754 58.156 56.400 0.003 0.000 0.801 185 E CB -0.513 29.189 29.700 0.004 0.000 0.746 185 E HN 0.475 nan 8.360 nan 0.000 0.450 186 A N 0.999 123.820 122.820 0.002 0.000 1.917 186 A HA -0.298 4.022 4.320 -0.000 0.000 0.219 186 A C 2.196 179.780 177.584 0.001 0.000 1.182 186 A CA 2.141 54.179 52.037 0.001 0.000 0.633 186 A CB -0.717 18.284 19.000 0.002 0.000 0.819 186 A HN 0.295 nan 8.150 nan 0.000 0.448 187 K N -0.899 119.502 120.400 0.001 0.000 2.009 187 K HA -0.289 4.031 4.320 -0.000 0.000 0.210 187 K C 2.351 178.951 176.600 0.001 0.000 1.049 187 K CA 2.007 58.295 56.287 0.001 0.000 0.929 187 K CB -0.198 32.303 32.500 0.002 0.000 0.714 187 K HN 0.473 nan 8.250 nan 0.000 0.440 188 Q N 0.872 120.672 119.800 0.001 0.000 2.124 188 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 188 Q C 1.759 177.758 176.000 -0.000 0.000 0.977 188 Q CA 1.579 57.382 55.803 0.001 0.000 0.850 188 Q CB -0.087 28.652 28.738 0.002 0.000 0.901 188 Q HN 0.443 nan 8.270 nan 0.000 0.429 189 L N -1.160 120.062 121.223 -0.001 0.000 2.492 189 L HA 0.215 4.555 4.340 -0.000 0.000 0.223 189 L C 1.146 178.012 176.870 -0.006 0.000 1.132 189 L CA 0.365 55.203 54.840 -0.003 0.000 0.850 189 L CB -0.379 41.678 42.059 -0.002 0.000 0.966 189 L HN 0.529 nan 8.230 nan 0.000 0.454 190 G N 1.011 109.808 108.800 -0.005 0.000 2.273 190 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.280 190 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.280 190 G C 0.179 175.074 174.900 -0.009 0.000 1.047 190 G CA 0.273 45.370 45.100 -0.007 0.000 0.869 190 G HN 0.507 nan 8.290 nan 0.000 0.502 191 A N -0.078 122.738 122.820 -0.006 0.000 2.324 191 A HA 0.884 5.204 4.320 -0.000 0.000 0.330 191 A C -2.098 175.484 177.584 -0.004 0.000 1.165 191 A CA -1.700 50.332 52.037 -0.007 0.000 0.813 191 A CB 1.313 20.310 19.000 -0.005 0.000 1.197 191 A HN 0.135 nan 8.150 nan 0.000 0.484 192 P HA 0.109 nan 4.420 nan 0.000 0.271 192 P C 0.852 178.152 177.300 0.001 0.000 1.226 192 P CA -0.124 62.976 63.100 -0.001 0.000 0.765 192 P CB 1.076 32.775 31.700 -0.001 0.000 0.835 193 V N 2.964 122.879 119.914 0.003 0.000 2.626 193 V HA -0.208 3.912 4.120 -0.000 0.000 0.252 193 V C 2.056 178.153 176.094 0.005 0.000 1.067 193 V CA 1.964 64.266 62.300 0.003 0.000 1.081 193 V CB -0.707 31.119 31.823 0.004 0.000 0.686 193 V HN 0.454 nan 8.190 nan 0.000 0.468 194 E N -0.177 120.026 120.200 0.005 0.000 2.110 194 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 194 E C 2.050 178.655 176.600 0.007 0.000 0.988 194 E CA 1.593 57.997 56.400 0.006 0.000 0.804 194 E CB -0.336 29.368 29.700 0.006 0.000 0.745 194 E HN 0.480 nan 8.360 nan 0.000 0.458 195 V N 0.550 120.468 119.914 0.006 0.000 2.427 195 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 195 V C 2.299 178.398 176.094 0.008 0.000 1.051 195 V CA 1.307 63.611 62.300 0.008 0.000 1.048 195 V CB -0.394 31.432 31.823 0.005 0.000 0.666 195 V HN 0.297 nan 8.190 nan 0.000 0.456 196 L N -0.679 120.548 121.223 0.006 0.000 2.109 196 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 196 L C 2.760 179.635 176.870 0.008 0.000 1.086 196 L CA 1.514 56.358 54.840 0.007 0.000 0.760 196 L CB -0.544 41.518 42.059 0.005 0.000 0.910 196 L HN 0.234 nan 8.230 nan 0.000 0.437 197 R N -0.086 120.419 120.500 0.008 0.000 2.096 197 R HA -0.201 4.139 4.340 -0.000 0.000 0.235 197 R C 2.204 178.510 176.300 0.010 0.000 1.127 197 R CA 1.251 57.356 56.100 0.008 0.000 0.968 197 R CB -0.139 30.166 30.300 0.008 0.000 0.861 197 R HN 0.173 nan 8.270 nan 0.000 0.440 198 E N 0.914 121.121 120.200 0.011 0.000 2.110 198 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 198 E C 1.623 178.232 176.600 0.015 0.000 0.988 198 E CA 1.176 57.585 56.400 0.014 0.000 0.804 198 E CB -0.084 29.625 29.700 0.015 0.000 0.745 198 E HN 0.260 nan 8.360 nan 0.000 0.458 199 I N 0.402 120.981 120.570 0.014 0.000 2.179 199 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 199 I C 2.532 178.657 176.117 0.014 0.000 1.088 199 I CA 1.338 62.647 61.300 0.015 0.000 1.357 199 I CB -0.262 37.746 38.000 0.014 0.000 1.051 199 I HN 0.082 nan 8.210 nan 0.000 0.409 200 K N 0.781 121.188 120.400 0.012 0.000 2.063 200 K HA -0.242 4.078 4.320 -0.000 0.000 0.208 200 K C 2.399 179.005 176.600 0.011 0.000 1.048 200 K CA 1.490 57.783 56.287 0.010 0.000 0.928 200 K CB -0.093 32.413 32.500 0.009 0.000 0.713 200 K HN 0.122 nan 8.250 nan 0.000 0.442 201 R N 0.486 120.993 120.500 0.012 0.000 2.080 201 R HA -0.123 4.217 4.340 -0.000 0.000 0.236 201 R C 2.284 178.593 176.300 0.014 0.000 1.137 201 R CA 1.734 57.842 56.100 0.012 0.000 0.943 201 R CB -0.239 30.069 30.300 0.012 0.000 0.846 201 R HN 0.224 nan 8.270 nan 0.000 0.431 202 L N -1.185 120.047 121.223 0.016 0.000 2.240 202 L HA 0.111 4.451 4.340 -0.000 0.000 0.211 202 L C 1.461 178.341 176.870 0.017 0.000 1.106 202 L CA 0.733 55.584 54.840 0.018 0.000 0.793 202 L CB -0.119 41.953 42.059 0.021 0.000 0.927 202 L HN 0.608 nan 8.230 nan 0.000 0.446 203 G N 1.247 110.056 108.800 0.015 0.000 2.143 203 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.248 203 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.248 203 G C 0.288 175.198 174.900 0.016 0.000 0.991 203 G CA 0.638 45.746 45.100 0.014 0.000 0.689 203 G HN 0.608 nan 8.290 nan 0.000 0.522 204 R N -2.388 118.123 120.500 0.019 0.000 2.855 204 R HA 0.638 4.978 4.340 -0.000 0.000 0.274 204 R C -0.672 175.644 176.300 0.026 0.000 0.997 204 R CA -1.281 54.832 56.100 0.022 0.000 0.856 204 R CB 0.312 30.627 30.300 0.024 0.000 1.378 204 R HN 0.196 nan 8.270 nan 0.000 0.462 205 L N 1.793 123.035 121.223 0.032 0.000 2.456 205 L HA 0.266 4.606 4.340 -0.000 0.000 0.272 205 L C -1.307 175.587 176.870 0.040 0.000 1.189 205 L CA -1.786 53.075 54.840 0.036 0.000 0.846 205 L CB 0.898 42.983 42.059 0.044 0.000 1.111 205 L HN 0.627 nan 8.230 nan 0.000 0.475 206 P HA -0.017 nan 4.420 nan 0.000 0.247 206 P C -0.329 177.003 177.300 0.052 0.000 1.225 206 P CA 0.530 63.655 63.100 0.041 0.000 0.768 206 P CB -0.057 31.664 31.700 0.035 0.000 1.020 207 V N -3.549 116.401 119.914 0.060 0.000 3.160 207 V HA 0.624 4.744 4.120 -0.000 0.000 0.310 207 V C 0.081 176.227 176.094 0.086 0.000 1.181 207 V CA -1.524 60.821 62.300 0.075 0.000 1.047 207 V CB 1.754 33.625 31.823 0.081 0.000 1.068 207 V HN -0.127 nan 8.190 nan 0.000 0.441 208 V N 0.247 120.220 119.914 0.098 0.000 2.953 208 V HA 0.696 4.816 4.120 -0.000 0.000 0.304 208 V C -0.268 175.931 176.094 0.175 0.000 1.073 208 V CA -0.052 62.335 62.300 0.144 0.000 1.064 208 V CB 1.309 33.244 31.823 0.187 0.000 1.047 208 V HN 1.172 nan 8.190 nan 0.000 0.478 209 N N 2.398 121.259 118.700 0.267 0.000 2.549 209 N HA 0.454 5.194 4.740 -0.000 0.000 0.281 209 N C -1.574 174.186 175.510 0.416 0.000 1.084 209 N CA -0.456 52.754 53.050 0.267 0.000 0.862 209 N CB 0.810 39.386 38.487 0.148 0.000 1.333 209 N HN 0.622 nan 8.380 nan 0.000 0.523 210 F N 1.334 121.358 119.950 0.124 0.000 2.379 210 F HA 0.650 5.177 4.527 -0.000 0.000 0.332 210 F C 1.084 176.990 175.800 0.177 0.000 1.096 210 F CA -1.297 56.797 58.000 0.157 0.000 1.105 210 F CB 1.217 40.371 39.000 0.256 0.000 1.189 210 F HN 0.429 nan 8.300 nan 0.000 0.515 211 A N 2.016 124.965 122.820 0.215 0.000 2.401 211 A HA 0.714 5.034 4.320 -0.000 0.000 0.259 211 A C -0.518 177.221 177.584 0.258 0.000 1.103 211 A CA 0.076 52.213 52.037 0.166 0.000 0.789 211 A CB -0.181 18.853 19.000 0.057 0.000 1.035 211 A HN 0.993 nan 8.150 nan 0.000 0.491 212 A N 1.396 124.326 122.820 0.183 0.000 2.488 212 A HA 0.839 5.159 4.320 -0.000 0.000 0.298 212 A C 0.021 177.654 177.584 0.081 0.000 1.044 212 A CA 0.056 52.179 52.037 0.143 0.000 0.693 212 A CB 1.064 20.057 19.000 -0.011 0.000 1.272 212 A HN 2.774 nan 8.150 nan 0.000 0.402 213 G N 0.367 109.211 108.800 0.074 0.000 3.353 213 G HA2 0.527 4.487 3.960 -0.000 0.000 0.682 213 G HA3 0.527 4.487 3.960 -0.000 0.000 0.682 213 G C 1.076 176.003 174.900 0.045 0.000 1.192 213 G CA 0.803 45.934 45.100 0.051 0.000 1.111 213 G HN 2.795 nan 8.290 nan 0.000 0.493 214 G N -0.569 108.258 108.800 0.045 0.000 2.205 214 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.261 214 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.261 214 G C 0.817 175.742 174.900 0.043 0.000 0.980 214 G CA 0.622 45.744 45.100 0.036 0.000 0.632 214 G HN 2.000 nan 8.290 nan 0.000 0.533 215 V N 1.891 121.839 119.914 0.055 0.000 2.434 215 V HA 0.351 4.471 4.120 -0.000 0.000 0.281 215 V C 1.418 177.556 176.094 0.073 0.000 1.005 215 V CA 1.550 63.883 62.300 0.055 0.000 1.089 215 V CB 0.769 32.629 31.823 0.062 0.000 0.978 215 V HN 0.429 nan 8.190 nan 0.000 0.474 216 T N 2.166 116.761 114.554 0.069 0.000 3.098 216 T HA 0.101 4.451 4.350 -0.000 0.000 0.246 216 T C 0.856 175.634 174.700 0.129 0.000 0.983 216 T CA 0.653 62.819 62.100 0.111 0.000 1.094 216 T CB 0.539 69.459 68.868 0.085 0.000 1.035 216 T HN 0.753 nan 8.240 nan 0.000 0.456 217 T N 0.351 114.928 114.554 0.038 0.000 2.936 217 T HA 0.420 4.770 4.350 -0.000 0.000 0.282 217 T C -2.210 172.444 174.700 -0.078 0.000 1.003 217 T CA -1.845 60.230 62.100 -0.042 0.000 1.005 217 T CB 1.583 70.433 68.868 -0.030 0.000 1.097 217 T HN -0.217 nan 8.240 nan 0.000 0.532 218 P HA -0.116 nan 4.420 nan 0.000 0.214 218 P C 1.757 179.042 177.300 -0.024 0.000 1.163 218 P CA 1.869 64.919 63.100 -0.083 0.000 0.889 218 P CB -0.385 31.258 31.700 -0.094 0.000 0.790 219 A N -0.159 122.650 122.820 -0.018 0.000 1.948 219 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 219 A C 1.984 179.567 177.584 -0.001 0.000 1.177 219 A CA 2.287 54.325 52.037 0.001 0.000 0.636 219 A CB -1.478 17.513 19.000 -0.014 0.000 0.815 219 A HN 0.132 nan 8.150 nan 0.000 0.449 220 D N 0.016 120.411 120.400 -0.008 0.000 2.117 220 D HA -0.048 4.592 4.640 -0.000 0.000 0.197 220 D C 2.249 178.546 176.300 -0.005 0.000 0.987 220 D CA 1.537 55.534 54.000 -0.005 0.000 0.829 220 D CB -0.487 40.315 40.800 0.004 0.000 0.961 220 D HN 0.450 nan 8.370 nan 0.000 0.460 221 A N 1.255 124.071 122.820 -0.006 0.000 1.855 221 A HA -0.006 4.314 4.320 -0.000 0.000 0.215 221 A C 2.350 179.922 177.584 -0.020 0.000 1.191 221 A CA 2.246 54.272 52.037 -0.018 0.000 0.613 221 A CB -0.872 18.115 19.000 -0.021 0.000 0.829 221 A HN 0.222 nan 8.150 nan 0.000 0.442 222 A N -0.207 122.629 122.820 0.026 0.000 1.873 222 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 222 A C 2.163 179.778 177.584 0.052 0.000 1.193 222 A CA 1.972 54.062 52.037 0.089 0.000 0.629 222 A CB -0.930 18.165 19.000 0.159 0.000 0.826 222 A HN 0.842 nan 8.150 nan 0.000 0.447 223 L N -0.828 120.416 121.223 0.036 0.000 2.010 223 L HA -0.272 4.068 4.340 -0.000 0.000 0.219 223 L C 2.438 179.319 176.870 0.017 0.000 1.077 223 L CA 2.602 57.458 54.840 0.026 0.000 0.773 223 L CB -0.451 41.603 42.059 -0.008 0.000 0.892 223 L HN 0.379 nan 8.230 nan 0.000 0.436 224 M N -1.537 118.044 119.600 -0.031 0.000 2.106 224 M HA -0.235 4.245 4.480 -0.000 0.000 0.259 224 M C 2.203 178.416 176.300 -0.145 0.000 1.068 224 M CA 1.713 56.974 55.300 -0.065 0.000 1.100 224 M CB -1.279 31.280 32.600 -0.069 0.000 1.351 224 M HN 0.335 nan 8.290 nan 0.000 0.404 225 M N -1.420 118.027 119.600 -0.256 0.000 2.132 225 M HA -0.163 4.317 4.480 -0.000 0.000 0.263 225 M C 2.237 178.212 176.300 -0.543 0.000 1.065 225 M CA 1.696 56.660 55.300 -0.561 0.000 1.122 225 M CB -1.853 30.143 32.600 -1.007 0.000 1.365 225 M HN 0.378 nan 8.290 nan 0.000 0.411 226 H N 0.742 119.592 119.070 -0.365 0.000 2.426 226 H HA -0.078 4.478 4.556 -0.000 0.000 0.298 226 H C 1.682 176.957 175.328 -0.088 0.000 1.107 226 H CA 1.622 57.598 56.048 -0.121 0.000 1.298 226 H CB -0.084 29.689 29.762 0.017 0.000 1.377 226 H HN 0.319 nan 8.280 nan 0.000 0.519 227 L N -0.904 120.285 121.223 -0.056 0.000 2.599 227 L HA 0.169 4.509 4.340 -0.000 0.000 0.230 227 L C 1.521 178.326 176.870 -0.108 0.000 1.141 227 L CA 0.530 55.328 54.840 -0.070 0.000 0.877 227 L CB 0.206 42.263 42.059 -0.004 0.000 1.009 227 L HN 0.649 nan 8.230 nan 0.000 0.447 228 G N -0.144 108.560 108.800 -0.159 0.000 2.131 228 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.201 228 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.201 228 G C 0.336 175.170 174.900 -0.110 0.000 1.000 228 G CA -0.156 44.865 45.100 -0.132 0.000 0.680 228 G HN 0.453 nan 8.290 nan 0.000 0.514 229 A N -0.244 122.491 122.820 -0.142 0.000 2.406 229 A HA 0.561 4.881 4.320 -0.000 0.000 0.243 229 A C 1.190 178.663 177.584 -0.185 0.000 1.082 229 A CA 0.788 52.746 52.037 -0.132 0.000 0.786 229 A CB 0.368 19.272 19.000 -0.159 0.000 1.029 229 A HN 0.174 nan 8.150 nan 0.000 0.495 230 D N -0.095 120.208 120.400 -0.161 0.000 2.327 230 D HA 0.275 4.914 4.640 -0.000 0.000 0.205 230 D C 0.945 176.905 176.300 -0.566 0.000 0.989 230 D CA 1.598 55.499 54.000 -0.165 0.000 0.873 230 D CB 0.571 41.437 40.800 0.111 0.000 0.955 230 D HN 0.742 nan 8.370 nan 0.000 0.515 231 G N -0.669 107.384 108.800 -1.246 0.000 2.510 231 G HA2 0.420 4.380 3.960 -0.000 0.000 0.277 231 G HA3 0.420 4.380 3.960 -0.000 0.000 0.277 231 G C -1.850 172.345 174.900 -1.174 0.000 1.223 231 G CA -0.327 43.842 45.100 -1.551 0.000 0.887 231 G HN -0.039 nan 8.290 nan 0.000 0.485 232 V N 0.321 119.775 119.914 -0.767 0.000 2.733 232 V HA 0.593 4.713 4.120 -0.000 0.000 0.306 232 V C -1.318 174.842 176.094 0.110 0.000 1.084 232 V CA -0.612 61.605 62.300 -0.139 0.000 0.905 232 V CB 1.672 33.426 31.823 -0.115 0.000 1.010 232 V HN 0.556 nan 8.190 nan 0.000 0.424 233 F N 4.655 124.722 119.950 0.195 0.000 2.385 233 F HA 0.707 5.234 4.527 -0.000 0.000 0.336 233 F C 0.342 176.199 175.800 0.095 0.000 1.100 233 F CA -0.421 57.674 58.000 0.158 0.000 1.116 233 F CB 1.862 40.938 39.000 0.127 0.000 1.166 233 F HN 0.398 nan 8.300 nan 0.000 0.511 234 V N 0.208 120.280 119.914 0.265 0.000 3.001 234 V HA 1.010 5.130 4.120 -0.000 0.000 0.314 234 V C -0.209 175.992 176.094 0.177 0.000 1.099 234 V CA -0.636 61.772 62.300 0.180 0.000 0.989 234 V CB 1.188 33.085 31.823 0.123 0.000 1.040 234 V HN 0.832 nan 8.190 nan 0.000 0.434 235 G N 0.558 109.438 108.800 0.134 0.000 2.795 235 G HA2 0.476 4.436 3.960 -0.000 0.000 0.267 235 G HA3 0.476 4.436 3.960 -0.000 0.000 0.267 235 G C 0.494 175.474 174.900 0.132 0.000 1.362 235 G CA 0.054 45.231 45.100 0.128 0.000 1.048 235 G HN 0.913 nan 8.290 nan 0.000 0.547 236 S N -0.410 115.373 115.700 0.137 0.000 2.555 236 S HA -0.016 4.454 4.470 -0.000 0.000 0.230 236 S C 2.359 177.031 174.600 0.120 0.000 0.978 236 S CA 0.833 59.158 58.200 0.209 0.000 0.934 236 S CB -0.107 63.183 63.200 0.149 0.000 0.766 236 S HN 0.803 nan 8.310 nan 0.000 0.533 237 G N 2.724 111.526 108.800 0.003 0.000 2.475 237 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.220 237 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.220 237 G C 1.264 175.962 174.900 -0.337 0.000 1.125 237 G CA 0.591 45.623 45.100 -0.113 0.000 0.755 237 G HN 0.459 nan 8.290 nan 0.000 0.565 238 I N 0.327 120.642 120.570 -0.426 0.000 2.185 238 I HA -0.174 3.996 4.170 -0.000 0.000 0.246 238 I C 2.198 177.853 176.117 -0.770 0.000 1.088 238 I CA 1.361 62.190 61.300 -0.785 0.000 1.347 238 I CB -0.955 36.540 38.000 -0.842 0.000 1.041 238 I HN 0.147 nan 8.210 nan 0.000 0.415 239 F N 0.660 120.519 119.950 -0.151 0.000 2.797 239 F HA 0.054 4.581 4.527 -0.000 0.000 0.302 239 F C 2.057 177.797 175.800 -0.100 0.000 1.130 239 F CA 0.207 58.148 58.000 -0.098 0.000 1.387 239 F CB -0.454 38.516 39.000 -0.051 0.000 1.107 239 F HN -0.124 nan 8.300 nan 0.000 0.577 240 K N 0.143 120.524 120.400 -0.032 0.000 2.459 240 K HA 0.045 4.365 4.320 -0.000 0.000 0.193 240 K C 1.029 177.568 176.600 -0.102 0.000 1.030 240 K CA 0.061 56.318 56.287 -0.051 0.000 1.026 240 K CB -0.051 32.411 32.500 -0.064 0.000 0.809 240 K HN 0.032 nan 8.250 nan 0.000 0.504 241 S N 0.437 116.021 115.700 -0.194 0.000 2.593 241 S HA 0.025 4.495 4.470 -0.000 0.000 0.269 241 S C 0.975 175.538 174.600 -0.061 0.000 1.334 241 S CA -0.319 57.767 58.200 -0.189 0.000 1.015 241 S CB 0.686 63.672 63.200 -0.358 0.000 0.912 241 S HN 0.233 nan 8.310 nan 0.000 0.541 242 E N 1.118 121.306 120.200 -0.020 0.000 2.204 242 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 242 E C 0.044 176.655 176.600 0.018 0.000 0.989 242 E CA 0.560 56.964 56.400 0.007 0.000 0.824 242 E CB 0.057 29.767 29.700 0.017 0.000 0.756 242 E HN 0.467 nan 8.360 nan 0.000 0.477 243 N N -0.424 118.291 118.700 0.025 0.000 2.710 243 N HA 0.108 4.848 4.740 -0.000 0.000 0.244 243 N C -2.465 173.068 175.510 0.039 0.000 1.321 243 N CA -1.753 51.320 53.050 0.039 0.000 0.758 243 N CB 1.160 39.675 38.487 0.046 0.000 1.284 243 N HN -0.259 nan 8.380 nan 0.000 0.530 244 P HA -0.089 nan 4.420 nan 0.000 0.216 244 P C 1.142 178.431 177.300 -0.018 0.000 1.150 244 P CA 0.882 63.938 63.100 -0.074 0.000 0.837 244 P CB 0.617 32.304 31.700 -0.022 0.000 0.786 245 E N 0.014 120.239 120.200 0.041 0.000 2.051 245 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 245 E C 1.957 178.586 176.600 0.048 0.000 0.991 245 E CA 1.225 57.656 56.400 0.051 0.000 0.799 245 E CB -0.451 29.284 29.700 0.058 0.000 0.748 245 E HN 0.220 nan 8.360 nan 0.000 0.449 246 K N -0.594 119.838 120.400 0.054 0.000 2.057 246 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 246 K C 2.260 178.889 176.600 0.049 0.000 1.049 246 K CA 1.179 57.493 56.287 0.046 0.000 0.931 246 K CB -0.240 32.285 32.500 0.041 0.000 0.714 246 K HN 0.059 nan 8.250 nan 0.000 0.440 247 Y N 0.704 120.966 120.300 -0.062 0.000 2.133 247 Y HA -0.161 4.389 4.550 -0.000 0.000 0.287 247 Y C 2.115 177.957 175.900 -0.097 0.000 1.134 247 Y CA 1.567 59.617 58.100 -0.084 0.000 1.133 247 Y CB -0.545 37.844 38.460 -0.118 0.000 0.987 247 Y HN 0.161 nan 8.280 nan 0.000 0.502 248 A N 0.504 123.396 122.820 0.119 0.000 1.892 248 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 248 A C 2.373 179.966 177.584 0.016 0.000 1.188 248 A CA 2.239 54.294 52.037 0.029 0.000 0.631 248 A CB -0.943 18.041 19.000 -0.028 0.000 0.822 248 A HN 0.542 nan 8.150 nan 0.000 0.447 249 R N -0.518 119.991 120.500 0.016 0.000 2.083 249 R HA -0.121 4.219 4.340 -0.000 0.000 0.237 249 R C 2.345 178.638 176.300 -0.011 0.000 1.137 249 R CA 1.561 57.667 56.100 0.010 0.000 0.951 249 R CB -0.484 29.828 30.300 0.022 0.000 0.851 249 R HN 0.451 nan 8.270 nan 0.000 0.434 250 A N 1.320 124.114 122.820 -0.043 0.000 1.917 250 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 250 A C 2.086 179.617 177.584 -0.089 0.000 1.182 250 A CA 1.489 53.477 52.037 -0.082 0.000 0.633 250 A CB -0.476 18.418 19.000 -0.176 0.000 0.819 250 A HN 0.327 nan 8.150 nan 0.000 0.448 251 I N -0.356 120.155 120.570 -0.099 0.000 2.353 251 I HA -0.140 4.030 4.170 -0.000 0.000 0.248 251 I C 2.473 178.567 176.117 -0.040 0.000 1.119 251 I CA 1.010 62.269 61.300 -0.068 0.000 1.417 251 I CB -1.263 36.721 38.000 -0.028 0.000 1.078 251 I HN 0.141 nan 8.210 nan 0.000 0.421 252 V N 0.764 120.660 119.914 -0.030 0.000 2.343 252 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 252 V C 2.592 178.650 176.094 -0.060 0.000 1.051 252 V CA 1.569 63.847 62.300 -0.037 0.000 1.036 252 V CB -0.513 31.298 31.823 -0.019 0.000 0.654 252 V HN 0.328 nan 8.190 nan 0.000 0.451 253 E N 0.247 120.431 120.200 -0.026 0.000 2.072 253 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 253 E C 2.356 178.958 176.600 0.005 0.000 0.985 253 E CA 1.478 57.883 56.400 0.007 0.000 0.801 253 E CB -0.530 29.232 29.700 0.103 0.000 0.750 253 E HN 0.555 nan 8.360 nan 0.000 0.452 254 A N 0.620 123.445 122.820 0.009 0.000 1.902 254 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 254 A C 2.432 180.041 177.584 0.042 0.000 1.181 254 A CA 2.160 54.217 52.037 0.033 0.000 0.623 254 A CB -0.857 18.149 19.000 0.010 0.000 0.818 254 A HN 0.273 nan 8.150 nan 0.000 0.443 255 T N -1.276 113.273 114.554 -0.008 0.000 2.777 255 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 255 T C 2.040 176.757 174.700 0.028 0.000 1.040 255 T CA 1.859 63.952 62.100 -0.011 0.000 1.141 255 T CB -0.463 68.360 68.868 -0.075 0.000 0.868 255 T HN 0.534 nan 8.240 nan 0.000 0.444 256 T N 0.948 115.436 114.554 -0.111 0.000 2.851 256 T HA -0.069 4.281 4.350 -0.000 0.000 0.262 256 T C 0.667 175.185 174.700 -0.303 0.000 1.043 256 T CA 0.543 62.503 62.100 -0.234 0.000 1.140 256 T CB -0.234 68.389 68.868 -0.409 0.000 0.872 256 T HN 0.404 nan 8.240 nan 0.000 0.446 257 H N 1.581 120.630 119.070 -0.036 0.000 2.483 257 H HA 0.183 4.739 4.556 -0.000 0.000 0.224 257 H C 0.401 175.650 175.328 -0.131 0.000 1.690 257 H CA -0.423 55.543 56.048 -0.137 0.000 1.217 257 H CB -0.808 28.886 29.762 -0.112 0.000 1.619 257 H HN 0.648 nan 8.280 nan 0.000 0.528 258 Y N -0.339 119.957 120.300 -0.007 0.000 2.583 258 Y HA 0.150 4.700 4.550 -0.000 0.000 0.293 258 Y C 0.835 176.716 175.900 -0.032 0.000 1.157 258 Y CA 0.027 58.129 58.100 0.002 0.000 1.315 258 Y CB 0.146 38.613 38.460 0.012 0.000 1.021 258 Y HN 0.154 nan 8.280 nan 0.000 0.536 259 E N 0.026 120.028 120.200 -0.329 0.000 2.538 259 E HA -0.004 4.346 4.350 -0.000 0.000 0.207 259 E C -0.286 175.771 176.600 -0.905 0.000 1.002 259 E CA 0.004 56.026 56.400 -0.629 0.000 0.952 259 E CB 0.249 29.694 29.700 -0.425 0.000 1.031 259 E HN 0.254 nan 8.360 nan 0.000 0.476 260 D N 0.297 120.420 120.400 -0.461 0.000 2.517 260 D HA -0.000 4.640 4.640 -0.000 0.000 0.220 260 D C 0.333 176.521 176.300 -0.188 0.000 1.158 260 D CA -0.214 53.596 54.000 -0.318 0.000 0.992 260 D CB -0.013 40.691 40.800 -0.159 0.000 1.058 260 D HN 0.051 nan 8.370 nan 0.000 0.516 261 Y N 1.250 121.551 120.300 0.002 0.000 2.181 261 Y HA -0.111 4.439 4.550 0.000 0.000 0.288 261 Y C 2.287 178.189 175.900 0.004 0.000 1.146 261 Y CA 0.737 58.840 58.100 0.004 0.000 1.164 261 Y CB -0.439 38.020 38.460 -0.001 0.000 0.982 261 Y HN 0.336 nan 8.280 nan 0.000 0.515 262 E N 0.166 120.432 120.200 0.110 0.000 2.077 262 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 262 E C 2.102 178.734 176.600 0.054 0.000 0.989 262 E CA 0.877 57.316 56.400 0.065 0.000 0.800 262 E CB -0.441 29.272 29.700 0.022 0.000 0.746 262 E HN 0.306 nan 8.360 nan 0.000 0.452 263 L N 0.521 121.755 121.223 0.018 0.000 1.994 263 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 263 L C 2.028 178.950 176.870 0.087 0.000 1.071 263 L CA 1.740 56.596 54.840 0.026 0.000 0.745 263 L CB -0.641 41.404 42.059 -0.022 0.000 0.892 263 L HN 0.243 nan 8.230 nan 0.000 0.431 264 I N 0.136 120.757 120.570 0.084 0.000 2.194 264 I HA -0.371 3.799 4.170 -0.000 0.000 0.246 264 I C 2.638 178.798 176.117 0.071 0.000 1.093 264 I CA 1.514 62.867 61.300 0.087 0.000 1.355 264 I CB -0.760 37.316 38.000 0.127 0.000 1.046 264 I HN 0.437 nan 8.210 nan 0.000 0.413 265 A N -0.333 122.539 122.820 0.086 0.000 1.940 265 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 265 A C 2.351 179.969 177.584 0.056 0.000 1.176 265 A CA 1.935 54.008 52.037 0.060 0.000 0.631 265 A CB -0.991 18.048 19.000 0.066 0.000 0.814 265 A HN 0.582 nan 8.150 nan 0.000 0.446 266 H N -0.052 119.016 119.070 -0.003 0.000 2.363 266 H HA 0.067 4.623 4.556 -0.000 0.000 0.301 266 H C 1.715 177.030 175.328 -0.021 0.000 1.074 266 H CA 1.456 57.497 56.048 -0.012 0.000 1.354 266 H CB -0.150 29.605 29.762 -0.012 0.000 1.397 266 H HN 0.418 nan 8.280 nan 0.000 0.516 267 L N 0.517 121.759 121.223 0.032 0.000 2.456 267 L HA -0.090 4.250 4.340 -0.000 0.000 0.224 267 L C 2.345 179.144 176.870 -0.117 0.000 1.148 267 L CA 0.574 55.389 54.840 -0.043 0.000 0.825 267 L CB -0.120 41.942 42.059 0.006 0.000 0.937 267 L HN 0.175 nan 8.230 nan 0.000 0.450 268 S N -0.947 114.693 115.700 -0.100 0.000 2.446 268 S HA 0.020 4.490 4.470 -0.000 0.000 0.225 268 S C 0.751 175.283 174.600 -0.113 0.000 1.016 268 S CA 0.423 58.562 58.200 -0.101 0.000 0.943 268 S CB 0.064 63.228 63.200 -0.060 0.000 0.786 268 S HN 0.402 nan 8.310 nan 0.000 0.508 269 K N 0.629 120.938 120.400 -0.151 0.000 2.126 269 K HA 0.485 4.805 4.320 -0.000 0.000 0.257 269 K C 0.919 177.429 176.600 -0.150 0.000 1.007 269 K CA 0.160 56.359 56.287 -0.147 0.000 0.928 269 K CB 0.214 32.608 32.500 -0.177 0.000 1.013 269 K HN 0.125 nan 8.250 nan 0.000 0.473 270 G N 1.221 109.963 108.800 -0.097 0.000 2.198 270 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 270 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 270 G C 0.223 175.103 174.900 -0.033 0.000 1.025 270 G CA 0.193 45.255 45.100 -0.064 0.000 0.769 270 G HN 0.607 nan 8.290 nan 0.000 0.507 271 L N 0.000 121.207 121.223 -0.026 0.000 2.949 271 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 271 L CA 0.000 54.851 54.840 0.019 0.000 0.813 271 L CB 0.000 42.088 42.059 0.048 0.000 0.961 271 L HN 0.000 nan 8.230 nan 0.000 0.502