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 1jch_1_C DATA FIRST_RESID 84 DATA SEQUENCE VAAPVAFGFP ALSTPGAGGL AVSISAGALS AAIADIMAAL KGPFKFGLWG DATA SEQUENCE VALYGVLPSQ IAKDDPNMMS KIVTSLPADD ITESPVSSLP LDKATVNVNV DATA SEQUENCE RVVDDVKDER QNISVVSGVP MSVPVVDAKP TERPGVFTAS IPGAPVLNIS DATA SEQUENCE VNNSTPAVQT LSPGVTNNTD KDVRPAFGTQ GGNTRDAVIR FPKDSGHNAV DATA SEQUENCE YVSVSDVLSP DQVKQRQDEE NRRQQEWDAT HPVEAAERNY ERARAELNQA DATA SEQUENCE NEDVARNQER QAKAVQVYNS RKSELDAANK TLADAIAEIK QFNRFAHDPM DATA SEQUENCE AGGHRMWQMA GLKAQRAQTD VNNKQAAFDA AAKEKSDADA ALSSAMESRK DATA SEQUENCE KKEDKKRSAE NNLNDEKNKP RKGFKDYGHD YHPAPKTENI KGLGDLKPGI DATA SEQUENCE PKTPKQNGGG KRKRWTGDKG RKIYEWDSQH GELEGYRASD GQHLGSFDPK DATA SEQUENCE TGNQLKGPDP KRNIKKYL 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 84 V HA 0.000 nan 4.120 nan 0.000 0.244 84 V C 0.000 176.092 176.094 -0.003 0.000 1.182 84 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 84 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 85 A N -0.030 122.788 122.820 -0.003 0.000 2.768 85 A HA 0.907 5.245 4.320 0.029 0.000 0.239 85 A C 1.199 178.779 177.584 -0.005 0.000 1.794 85 A CA -0.023 52.012 52.037 -0.003 0.000 0.853 85 A CB -0.851 18.147 19.000 -0.002 0.000 1.725 85 A HN 2.715 nan 8.150 nan 0.000 0.648 86 A N 0.380 123.197 122.820 -0.006 0.000 2.547 86 A HA 0.320 4.658 4.320 0.029 0.000 0.269 86 A C -2.109 175.466 177.584 -0.015 0.000 1.041 86 A CA -0.197 51.834 52.037 -0.009 0.000 0.855 86 A CB -1.181 17.815 19.000 -0.007 0.000 0.934 86 A HN 0.352 nan 8.150 nan 0.000 0.521 87 P HA 0.123 nan 4.420 nan 0.000 0.229 87 P C 0.433 177.708 177.300 -0.042 0.000 1.597 87 P CA 0.084 63.171 63.100 -0.022 0.000 1.030 87 P CB -0.825 30.866 31.700 -0.014 0.000 1.897 88 V N -0.688 119.199 119.914 -0.047 0.000 3.099 88 V HA 0.169 4.307 4.120 0.029 0.000 0.283 88 V C 0.514 176.536 176.094 -0.121 0.000 1.363 88 V CA 0.305 62.559 62.300 -0.077 0.000 1.422 88 V CB -0.530 31.254 31.823 -0.065 0.000 0.944 88 V HN 0.400 nan 8.190 nan 0.000 0.527 89 A N 3.633 126.317 122.820 -0.226 0.000 3.458 89 A HA 0.926 5.263 4.320 0.029 0.000 0.205 89 A C -0.100 177.241 177.584 -0.405 0.000 1.060 89 A CA -0.437 51.397 52.037 -0.338 0.000 0.829 89 A CB 0.429 19.049 19.000 -0.635 0.000 1.419 89 A HN 1.515 nan 8.150 nan 0.000 0.644 90 F N 0.898 120.742 119.950 -0.177 0.000 2.541 90 F HA 0.510 5.055 4.527 0.031 0.000 0.378 90 F C 1.014 176.335 175.800 -0.798 0.000 1.068 90 F CA -0.694 57.124 58.000 -0.304 0.000 1.199 90 F CB -0.833 38.082 39.000 -0.141 0.000 1.091 90 F HN 0.579 nan 8.300 nan 0.000 0.555 91 G N 2.967 111.458 108.800 -0.514 0.000 2.690 91 G HA2 0.379 4.356 3.960 0.029 0.000 0.239 91 G HA3 0.379 4.356 3.960 0.029 0.000 0.239 91 G C -1.165 173.283 174.900 -0.752 0.000 1.233 91 G CA -0.445 44.209 45.100 -0.744 0.000 0.847 91 G HN 0.784 nan 8.290 nan 0.000 0.588 92 F N -1.886 118.108 119.950 0.074 0.000 2.725 92 F HA 0.498 5.041 4.527 0.026 0.000 0.309 92 F C -2.804 173.025 175.800 0.047 0.000 1.132 92 F CA -2.529 55.517 58.000 0.077 0.000 0.957 92 F CB 0.710 39.772 39.000 0.104 0.000 1.286 92 F HN 0.304 nan 8.300 nan 0.000 0.440 93 P HA 0.336 nan 4.420 nan 0.000 0.258 93 P C -0.276 177.116 177.300 0.152 0.000 1.251 93 P CA 1.140 64.344 63.100 0.173 0.000 0.694 93 P CB 0.270 32.046 31.700 0.127 0.000 1.439 94 A N -0.431 122.463 122.820 0.124 0.000 3.154 94 A HA 0.487 4.824 4.320 0.029 0.000 0.310 94 A C 0.237 177.918 177.584 0.162 0.000 1.093 94 A CA -0.443 51.661 52.037 0.112 0.000 1.006 94 A CB -1.414 17.645 19.000 0.100 0.000 1.084 94 A HN 0.311 nan 8.150 nan 0.000 0.549 95 L N -2.353 118.929 121.223 0.099 0.000 2.421 95 L HA 0.827 5.184 4.340 0.029 0.000 0.267 95 L C -0.100 176.683 176.870 -0.145 0.000 1.036 95 L CA -0.817 54.039 54.840 0.028 0.000 0.829 95 L CB 1.434 43.443 42.059 -0.084 0.000 1.437 95 L HN 0.086 nan 8.230 nan 0.000 0.488 96 S N 0.185 115.561 115.700 -0.541 0.000 2.499 96 S HA 0.340 4.827 4.470 0.029 0.000 0.275 96 S C 0.097 174.509 174.600 -0.314 0.000 1.257 96 S CA -0.354 57.597 58.200 -0.414 0.000 1.050 96 S CB 0.752 63.559 63.200 -0.654 0.000 0.937 96 S HN 0.703 nan 8.310 nan 0.000 0.490 97 T N 3.139 117.525 114.554 -0.280 0.000 3.064 97 T HA 0.408 4.775 4.350 0.029 0.000 0.367 97 T C -3.116 171.488 174.700 -0.159 0.000 1.202 97 T CA -2.343 59.587 62.100 -0.283 0.000 1.133 97 T CB 0.216 68.687 68.868 -0.662 0.000 1.074 97 T HN 0.185 nan 8.240 nan 0.000 0.519 98 P HA 0.340 nan 4.420 nan 0.000 0.269 98 P C 0.065 177.381 177.300 0.026 0.000 1.252 98 P CA 0.147 63.232 63.100 -0.024 0.000 0.780 98 P CB 0.680 32.374 31.700 -0.011 0.000 0.829 99 G N 2.801 111.595 108.800 -0.009 0.000 2.420 99 G HA2 0.556 4.533 3.960 0.029 0.000 0.331 99 G HA3 0.556 4.533 3.960 0.029 0.000 0.331 99 G C -0.876 174.029 174.900 0.008 0.000 1.168 99 G CA -0.737 44.367 45.100 0.005 0.000 0.936 99 G HN 0.459 nan 8.290 nan 0.000 0.479 100 A N 1.529 124.361 122.820 0.021 0.000 2.391 100 A HA 0.589 4.926 4.320 0.029 0.000 0.316 100 A C 1.658 179.246 177.584 0.007 0.000 1.381 100 A CA 0.558 52.605 52.037 0.016 0.000 0.998 100 A CB -0.308 18.708 19.000 0.026 0.000 1.147 100 A HN 2.089 nan 8.150 nan 0.000 0.545 101 G N 3.265 112.065 108.800 0.001 0.000 3.400 101 G HA2 -0.288 3.689 3.960 0.029 0.000 0.348 101 G HA3 -0.288 3.689 3.960 0.029 0.000 0.348 101 G C 1.946 176.845 174.900 -0.001 0.000 1.709 101 G CA 2.442 47.541 45.100 -0.001 0.000 1.880 101 G HN 2.257 nan 8.290 nan 0.000 1.081 102 G N -0.176 108.624 108.800 0.002 0.000 3.159 102 G HA2 -0.340 3.637 3.960 0.029 0.000 0.338 102 G HA3 -0.340 3.637 3.960 0.029 0.000 0.338 102 G C 1.289 176.188 174.900 -0.001 0.000 1.618 102 G CA 2.216 47.316 45.100 0.001 0.000 1.726 102 G HN 1.519 nan 8.290 nan 0.000 0.932 103 L N 0.250 121.470 121.223 -0.004 0.000 3.699 103 L HA 0.579 4.936 4.340 0.029 0.000 0.344 103 L C 0.792 177.658 176.870 -0.006 0.000 1.196 103 L CA 0.437 55.275 54.840 -0.004 0.000 1.202 103 L CB 0.517 42.574 42.059 -0.005 0.000 1.592 103 L HN 1.652 nan 8.230 nan 0.000 0.631 104 A N 0.887 123.700 122.820 -0.012 0.000 1.574 104 A HA -0.029 4.308 4.320 0.029 0.000 0.304 104 A C -0.493 177.080 177.584 -0.018 0.000 0.927 104 A CA 0.423 52.448 52.037 -0.020 0.000 0.514 104 A CB -1.318 17.669 19.000 -0.021 0.000 1.812 104 A HN 0.048 nan 8.150 nan 0.000 0.245 105 V N 2.881 122.782 119.914 -0.022 0.000 2.769 105 V HA 0.881 5.018 4.120 0.029 0.000 0.312 105 V C 0.486 176.594 176.094 0.022 0.000 1.061 105 V CA -0.054 62.240 62.300 -0.010 0.000 0.931 105 V CB 2.299 34.105 31.823 -0.027 0.000 1.010 105 V HN 1.962 nan 8.190 nan 0.000 0.433 106 S N 3.767 119.502 115.700 0.058 0.000 2.500 106 S HA 0.784 5.271 4.470 0.029 0.000 0.301 106 S C -0.942 173.765 174.600 0.178 0.000 1.092 106 S CA -0.626 57.675 58.200 0.168 0.000 1.030 106 S CB 1.508 64.772 63.200 0.107 0.000 1.031 106 S HN 0.575 nan 8.310 nan 0.000 0.483 107 I N 2.960 123.695 120.570 0.275 0.000 2.623 107 I HA 0.223 4.411 4.170 0.029 0.000 0.275 107 I C 0.199 176.282 176.117 -0.056 0.000 1.108 107 I CA -0.311 60.954 61.300 -0.058 0.000 1.120 107 I CB 1.448 39.245 38.000 -0.337 0.000 1.249 107 I HN 0.797 nan 8.210 nan 0.000 0.500 108 S N 4.630 120.422 115.700 0.153 0.000 2.528 108 S HA 0.537 5.024 4.470 0.029 0.000 0.277 108 S C 0.289 174.921 174.600 0.053 0.000 1.297 108 S CA -0.428 57.889 58.200 0.195 0.000 1.052 108 S CB 0.913 64.224 63.200 0.186 0.000 0.917 108 S HN 0.610 nan 8.310 nan 0.000 0.492 109 A N 4.933 127.786 122.820 0.055 0.000 2.391 109 A HA 0.604 4.941 4.320 0.029 0.000 0.316 109 A C 0.875 178.480 177.584 0.036 0.000 1.381 109 A CA -0.283 51.760 52.037 0.010 0.000 0.998 109 A CB -0.449 18.552 19.000 0.003 0.000 1.147 109 A HN 1.141 nan 8.150 nan 0.000 0.545 110 G N 1.326 110.133 108.800 0.012 0.000 2.353 110 G HA2 0.591 4.568 3.960 0.029 0.000 0.239 110 G HA3 0.591 4.568 3.960 0.029 0.000 0.239 110 G C 0.171 175.081 174.900 0.017 0.000 1.295 110 G CA 0.684 45.791 45.100 0.012 0.000 0.884 110 G HN 2.104 nan 8.290 nan 0.000 0.537 111 A N 1.500 124.335 122.820 0.025 0.000 2.574 111 A HA 0.469 4.806 4.320 0.029 0.000 0.298 111 A C -0.857 176.745 177.584 0.030 0.000 0.987 111 A CA -0.867 51.185 52.037 0.025 0.000 0.678 111 A CB 0.232 19.250 19.000 0.029 0.000 1.296 111 A HN 0.820 nan 8.150 nan 0.000 0.420 112 L N 1.695 122.933 121.223 0.025 0.000 2.467 112 L HA 0.401 4.758 4.340 0.029 0.000 0.270 112 L C 1.484 178.373 176.870 0.032 0.000 1.205 112 L CA 0.936 55.792 54.840 0.027 0.000 0.828 112 L CB 0.675 42.746 42.059 0.019 0.000 1.101 112 L HN 0.947 nan 8.230 nan 0.000 0.479 113 S N 1.309 117.029 115.700 0.034 0.000 2.642 113 S HA 0.263 4.750 4.470 0.029 0.000 0.308 113 S C 0.244 174.864 174.600 0.033 0.000 1.255 113 S CA -0.505 57.718 58.200 0.038 0.000 1.057 113 S CB -0.009 63.210 63.200 0.032 0.000 0.785 113 S HN 0.816 nan 8.310 nan 0.000 0.500 114 A N 2.807 125.651 122.820 0.040 0.000 2.332 114 A HA 0.694 5.031 4.320 0.029 0.000 0.258 114 A C 1.474 179.075 177.584 0.028 0.000 1.087 114 A CA -0.272 51.788 52.037 0.037 0.000 0.802 114 A CB -0.219 18.810 19.000 0.049 0.000 1.042 114 A HN 1.586 nan 8.150 nan 0.000 0.489 115 A N 0.936 123.770 122.820 0.023 0.000 2.119 115 A HA 0.060 4.397 4.320 0.029 0.000 0.217 115 A C 1.700 179.294 177.584 0.016 0.000 1.153 115 A CA 1.502 53.549 52.037 0.016 0.000 0.692 115 A CB -1.054 17.953 19.000 0.013 0.000 0.799 115 A HN 1.086 nan 8.150 nan 0.000 0.458 116 I N -1.381 119.204 120.570 0.025 0.000 2.054 116 I HA -0.099 4.088 4.170 0.029 0.000 0.231 116 I C 2.257 178.379 176.117 0.007 0.000 1.052 116 I CA 1.671 62.985 61.300 0.025 0.000 1.320 116 I CB -1.109 36.922 38.000 0.053 0.000 1.063 116 I HN 0.078 nan 8.210 nan 0.000 0.393 117 A N 0.370 123.197 122.820 0.012 0.000 2.309 117 A HA -0.237 4.100 4.320 0.029 0.000 0.210 117 A C 1.906 179.485 177.584 -0.008 0.000 1.216 117 A CA 1.582 53.612 52.037 -0.012 0.000 0.731 117 A CB -1.390 17.619 19.000 0.014 0.000 0.762 117 A HN 0.751 nan 8.150 nan 0.000 0.497 118 D N 0.844 121.243 120.400 -0.002 0.000 2.371 118 D HA -0.135 4.522 4.640 0.029 0.000 0.221 118 D C 1.724 178.020 176.300 -0.008 0.000 0.986 118 D CA 1.067 55.065 54.000 -0.002 0.000 0.899 118 D CB -0.167 40.633 40.800 0.001 0.000 0.902 118 D HN 0.556 nan 8.370 nan 0.000 0.530 119 I N -1.134 119.427 120.570 -0.015 0.000 2.502 119 I HA -0.284 3.904 4.170 0.029 0.000 0.258 119 I C 2.072 178.187 176.117 -0.004 0.000 1.172 119 I CA 0.726 62.019 61.300 -0.013 0.000 1.430 119 I CB -1.474 36.511 38.000 -0.025 0.000 1.086 119 I HN 0.022 nan 8.210 nan 0.000 0.440 120 M N 1.520 121.116 119.600 -0.007 0.000 2.192 120 M HA -0.212 4.285 4.480 0.029 0.000 0.259 120 M C 2.535 178.832 176.300 -0.006 0.000 1.071 120 M CA 2.347 57.646 55.300 -0.002 0.000 1.082 120 M CB -0.655 31.942 32.600 -0.005 0.000 1.373 120 M HN 0.492 nan 8.290 nan 0.000 0.408 121 A N 0.584 123.396 122.820 -0.013 0.000 1.851 121 A HA -0.088 4.250 4.320 0.029 0.000 0.216 121 A C 2.409 179.972 177.584 -0.035 0.000 1.195 121 A CA 2.170 54.192 52.037 -0.025 0.000 0.622 121 A CB -1.114 17.873 19.000 -0.021 0.000 0.831 121 A HN 0.507 nan 8.150 nan 0.000 0.444 122 A N -0.906 121.906 122.820 -0.015 0.000 1.969 122 A HA 0.059 4.396 4.320 0.029 0.000 0.218 122 A C 2.114 179.719 177.584 0.035 0.000 1.169 122 A CA 1.646 53.681 52.037 -0.004 0.000 0.635 122 A CB -0.621 18.390 19.000 0.018 0.000 0.810 122 A HN 0.697 nan 8.150 nan 0.000 0.445 123 L N 0.324 121.582 121.223 0.059 0.000 1.943 123 L HA -0.185 4.172 4.340 0.029 0.000 0.215 123 L C 2.156 179.076 176.870 0.084 0.000 1.074 123 L CA 2.529 57.454 54.840 0.143 0.000 0.759 123 L CB -0.666 41.446 42.059 0.089 0.000 0.888 123 L HN 0.348 nan 8.230 nan 0.000 0.433 124 K N 0.428 120.818 120.400 -0.016 0.000 2.374 124 K HA -0.122 4.215 4.320 0.029 0.000 0.202 124 K C 0.953 177.381 176.600 -0.287 0.000 1.044 124 K CA 0.576 56.808 56.287 -0.091 0.000 0.933 124 K CB -1.278 31.178 32.500 -0.074 0.000 0.745 124 K HN 0.601 nan 8.250 nan 0.000 0.474 125 G N 3.669 112.215 108.800 -0.423 0.000 2.113 125 G HA2 -0.056 3.922 3.960 0.029 0.000 0.263 125 G HA3 -0.056 3.922 3.960 0.029 0.000 0.263 125 G C -2.343 171.854 174.900 -1.172 0.000 0.954 125 G CA -0.787 43.884 45.100 -0.714 0.000 0.996 125 G HN 0.043 nan 8.290 nan 0.000 0.381 126 P HA -0.073 nan 4.420 nan 0.000 0.220 126 P C -0.370 176.654 177.300 -0.459 0.000 1.000 126 P CA 0.860 63.705 63.100 -0.425 0.000 1.063 126 P CB -0.270 31.294 31.700 -0.227 0.000 1.023 127 F N 1.743 121.640 119.950 -0.087 0.000 2.557 127 F HA 0.423 4.966 4.527 0.028 0.000 0.336 127 F C 1.279 177.120 175.800 0.069 0.000 1.058 127 F CA -1.340 56.584 58.000 -0.126 0.000 0.988 127 F CB 0.516 39.236 39.000 -0.467 0.000 1.275 127 F HN -0.130 nan 8.300 nan 0.000 0.488 128 K N 0.884 121.507 120.400 0.371 0.000 2.518 128 K HA -0.049 4.288 4.320 0.029 0.000 0.276 128 K C -0.461 176.422 176.600 0.471 0.000 0.974 128 K CA 0.044 56.556 56.287 0.375 0.000 0.986 128 K CB 0.069 32.792 32.500 0.372 0.000 0.901 128 K HN 0.553 nan 8.250 nan 0.000 0.497 129 F N 1.352 121.432 119.950 0.217 0.000 2.593 129 F HA 0.169 4.713 4.527 0.028 0.000 0.393 129 F C 0.913 176.777 175.800 0.107 0.000 1.037 129 F CA 1.643 59.735 58.000 0.154 0.000 1.195 129 F CB 0.009 39.051 39.000 0.071 0.000 1.034 129 F HN 0.617 nan 8.300 nan 0.000 0.552 130 G N 4.644 113.178 108.800 -0.445 0.000 2.321 130 G HA2 0.393 4.370 3.960 0.029 0.000 0.296 130 G HA3 0.393 4.370 3.960 0.029 0.000 0.296 130 G C -2.455 172.124 174.900 -0.535 0.000 1.287 130 G CA -0.834 43.969 45.100 -0.494 0.000 0.846 130 G HN 0.837 nan 8.290 nan 0.000 0.508 131 L N 0.622 121.484 121.223 -0.602 0.000 2.384 131 L HA 0.774 5.131 4.340 0.029 0.000 0.261 131 L C -1.252 175.416 176.870 -0.336 0.000 1.024 131 L CA -1.104 53.530 54.840 -0.343 0.000 0.899 131 L CB 0.005 41.892 42.059 -0.287 0.000 1.243 131 L HN 0.530 nan 8.230 nan 0.000 0.449 132 W N 3.279 124.532 121.300 -0.078 0.000 2.390 132 W HA 0.865 5.541 4.660 0.027 0.000 0.362 132 W C 0.720 177.219 176.519 -0.032 0.000 1.206 132 W CA 0.071 57.368 57.345 -0.081 0.000 1.355 132 W CB 1.434 30.817 29.460 -0.128 0.000 1.278 132 W HN 0.703 nan 8.180 nan 0.000 0.653 133 G N -0.868 108.079 108.800 0.245 0.000 2.600 133 G HA2 0.602 4.579 3.960 0.029 0.000 0.293 133 G HA3 0.602 4.579 3.960 0.029 0.000 0.293 133 G C -2.362 172.581 174.900 0.072 0.000 1.408 133 G CA -0.814 44.361 45.100 0.126 0.000 0.782 133 G HN 0.360 nan 8.290 nan 0.000 0.482 134 V N 0.329 120.259 119.914 0.027 0.000 2.623 134 V HA 0.664 4.801 4.120 0.029 0.000 0.304 134 V C 0.495 176.567 176.094 -0.037 0.000 1.054 134 V CA -0.527 61.770 62.300 -0.005 0.000 0.882 134 V CB 1.461 33.277 31.823 -0.012 0.000 1.002 134 V HN 1.467 nan 8.190 nan 0.000 0.424 135 A N 5.084 127.882 122.820 -0.037 0.000 2.522 135 A HA 0.439 4.776 4.320 0.029 0.000 0.256 135 A C 0.821 178.340 177.584 -0.109 0.000 1.086 135 A CA 0.181 52.185 52.037 -0.054 0.000 0.763 135 A CB 0.050 19.034 19.000 -0.028 0.000 1.024 135 A HN 0.882 nan 8.150 nan 0.000 0.502 136 L N 1.850 122.957 121.223 -0.195 0.000 2.042 136 L HA 0.097 4.454 4.340 0.029 0.000 0.204 136 L C 0.507 177.169 176.870 -0.347 0.000 1.130 136 L CA 0.906 55.498 54.840 -0.414 0.000 0.779 136 L CB -0.587 41.010 42.059 -0.770 0.000 0.918 136 L HN 0.760 nan 8.230 nan 0.000 0.450 137 Y N -0.920 119.370 120.300 -0.016 0.000 2.565 137 Y HA 0.591 5.158 4.550 0.027 0.000 0.325 137 Y C 0.620 176.510 175.900 -0.017 0.000 1.221 137 Y CA -1.120 56.969 58.100 -0.017 0.000 1.316 137 Y CB 0.240 38.685 38.460 -0.024 0.000 1.404 137 Y HN -0.017 nan 8.280 nan 0.000 0.527 138 G N -0.385 108.518 108.800 0.171 0.000 2.481 138 G HA2 0.608 4.585 3.960 0.029 0.000 0.315 138 G HA3 0.608 4.585 3.960 0.029 0.000 0.315 138 G C -1.700 173.233 174.900 0.055 0.000 1.231 138 G CA -0.725 44.423 45.100 0.081 0.000 0.968 138 G HN 0.436 nan 8.290 nan 0.000 0.482 139 V N 0.724 120.657 119.914 0.032 0.000 2.994 139 V HA 0.882 5.020 4.120 0.029 0.000 0.318 139 V C -0.130 175.969 176.094 0.008 0.000 1.085 139 V CA -0.513 61.795 62.300 0.014 0.000 0.998 139 V CB 1.325 33.154 31.823 0.010 0.000 1.063 139 V HN 1.048 nan 8.190 nan 0.000 0.447 140 L N -0.332 120.891 121.223 0.001 0.000 3.207 140 L HA 0.519 4.876 4.340 0.029 0.000 0.286 140 L C -3.055 173.814 176.870 -0.003 0.000 0.968 140 L CA -1.680 53.160 54.840 -0.000 0.000 1.023 140 L CB 0.021 42.080 42.059 0.001 0.000 1.564 140 L HN 0.276 nan 8.230 nan 0.000 0.384 141 P HA 0.026 nan 4.420 nan 0.000 0.225 141 P C 0.632 177.929 177.300 -0.005 0.000 1.054 141 P CA 0.914 64.012 63.100 -0.003 0.000 1.244 141 P CB 0.182 31.880 31.700 -0.002 0.000 1.310 142 S N 2.376 118.073 115.700 -0.006 0.000 2.459 142 S HA -0.159 4.328 4.470 0.029 0.000 0.204 142 S C 1.145 175.741 174.600 -0.006 0.000 1.102 142 S CA 1.418 59.614 58.200 -0.007 0.000 1.258 142 S CB 0.016 63.212 63.200 -0.006 0.000 1.033 142 S HN 0.476 nan 8.310 nan 0.000 0.398 143 Q N -0.906 118.893 119.800 -0.003 0.000 1.562 143 Q HA 0.317 4.674 4.340 0.029 0.000 0.145 143 Q C -0.090 175.910 176.000 -0.000 0.000 0.425 143 Q CA -0.319 55.483 55.803 -0.002 0.000 0.737 143 Q CB -0.281 28.456 28.738 -0.001 0.000 0.767 143 Q HN 0.580 nan 8.270 nan 0.000 0.174 144 I N 2.104 122.675 120.570 0.002 0.000 2.779 144 I HA 0.188 4.376 4.170 0.029 0.000 0.285 144 I C 0.504 176.622 176.117 0.002 0.000 1.134 144 I CA 0.652 61.954 61.300 0.003 0.000 1.398 144 I CB 1.286 39.289 38.000 0.005 0.000 1.404 144 I HN 0.552 nan 8.210 nan 0.000 0.587 145 A N 7.153 129.975 122.820 0.002 0.000 2.478 145 A HA 0.104 4.441 4.320 0.029 0.000 0.239 145 A C 0.293 177.879 177.584 0.002 0.000 1.480 145 A CA 0.318 52.356 52.037 0.002 0.000 1.308 145 A CB -0.621 18.380 19.000 0.002 0.000 0.899 145 A HN 0.679 nan 8.150 nan 0.000 0.600 146 K N 0.545 120.946 120.400 0.002 0.000 2.477 146 K HA 0.368 4.705 4.320 0.029 0.000 0.255 146 K C -1.657 174.944 176.600 0.002 0.000 0.952 146 K CA -0.818 55.470 56.287 0.003 0.000 0.826 146 K CB 1.485 33.987 32.500 0.004 0.000 1.331 146 K HN 0.305 nan 8.250 nan 0.000 0.437 147 D N 1.892 122.292 120.400 0.001 0.000 2.249 147 D HA 0.274 4.932 4.640 0.029 0.000 0.246 147 D C -1.232 175.067 176.300 -0.001 0.000 1.114 147 D CA -0.250 53.750 54.000 -0.000 0.000 0.854 147 D CB 1.194 41.994 40.800 0.000 0.000 1.132 147 D HN 0.433 nan 8.370 nan 0.000 0.461 148 D N 1.628 122.026 120.400 -0.003 0.000 2.990 148 D HA 0.370 5.027 4.640 0.029 0.000 0.227 148 D C -2.702 173.589 176.300 -0.014 0.000 1.249 148 D CA -1.460 52.536 54.000 -0.006 0.000 0.891 148 D CB 2.092 42.891 40.800 -0.001 0.000 1.647 148 D HN 0.117 nan 8.370 nan 0.000 0.530 149 P HA 0.238 nan 4.420 nan 0.000 0.297 149 P C -0.906 176.364 177.300 -0.050 0.000 1.307 149 P CA -0.722 62.358 63.100 -0.033 0.000 0.773 149 P CB 0.998 32.678 31.700 -0.033 0.000 1.265 150 N N 0.347 119.008 118.700 -0.066 0.000 2.407 150 N HA 0.242 4.999 4.740 0.029 0.000 0.277 150 N C -0.040 175.396 175.510 -0.123 0.000 0.995 150 N CA -0.638 52.355 53.050 -0.093 0.000 0.903 150 N CB 1.070 39.509 38.487 -0.079 0.000 1.218 150 N HN 0.248 nan 8.380 nan 0.000 0.487 151 M N 1.976 121.477 119.600 -0.165 0.000 3.607 151 M HA 0.246 4.743 4.480 0.029 0.000 0.206 151 M C 0.614 176.777 176.300 -0.228 0.000 1.314 151 M CA -0.353 54.831 55.300 -0.193 0.000 1.526 151 M CB 0.075 32.562 32.600 -0.189 0.000 1.101 151 M HN 0.275 nan 8.290 nan 0.000 0.539 152 M N 2.592 122.082 119.600 -0.182 0.000 3.353 152 M HA 0.064 4.561 4.480 0.029 0.000 0.233 152 M C -0.123 176.076 176.300 -0.168 0.000 1.712 152 M CA 0.654 55.872 55.300 -0.136 0.000 1.722 152 M CB -0.918 31.662 32.600 -0.033 0.000 1.419 152 M HN 0.629 nan 8.290 nan 0.000 0.508 153 S N 4.086 119.686 115.700 -0.167 0.000 2.669 153 S HA 0.719 5.207 4.470 0.029 0.000 0.270 153 S C -0.593 173.983 174.600 -0.040 0.000 1.225 153 S CA -0.449 57.666 58.200 -0.142 0.000 0.991 153 S CB 0.849 64.001 63.200 -0.081 0.000 0.987 153 S HN 0.689 nan 8.310 nan 0.000 0.552 154 K N 1.724 122.128 120.400 0.008 0.000 2.577 154 K HA 0.364 4.701 4.320 0.029 0.000 0.267 154 K C -0.985 175.694 176.600 0.133 0.000 0.979 154 K CA -0.580 55.756 56.287 0.082 0.000 0.942 154 K CB -0.671 31.883 32.500 0.090 0.000 1.343 154 K HN 0.421 nan 8.250 nan 0.000 0.436 155 I N 1.915 122.556 120.570 0.117 0.000 3.347 155 I HA -0.151 4.036 4.170 0.029 0.000 0.311 155 I C -0.272 175.926 176.117 0.135 0.000 1.205 155 I CA 0.640 62.013 61.300 0.122 0.000 1.417 155 I CB 0.496 38.549 38.000 0.088 0.000 1.297 155 I HN 0.512 nan 8.210 nan 0.000 0.569 156 V N 7.002 126.989 119.914 0.120 0.000 2.405 156 V HA 0.190 4.328 4.120 0.029 0.000 0.264 156 V C 0.711 176.830 176.094 0.042 0.000 1.048 156 V CA 0.514 62.864 62.300 0.084 0.000 0.966 156 V CB 0.132 31.999 31.823 0.073 0.000 1.015 156 V HN 0.944 nan 8.190 nan 0.000 0.477 157 T N 1.185 115.749 114.554 0.017 0.000 3.328 157 T HA 0.025 4.392 4.350 0.029 0.000 0.305 157 T C 1.237 175.920 174.700 -0.029 0.000 0.939 157 T CA 0.471 62.572 62.100 0.002 0.000 0.950 157 T CB 0.400 69.277 68.868 0.015 0.000 1.182 157 T HN 0.753 nan 8.240 nan 0.000 0.545 158 S N 0.240 115.900 115.700 -0.067 0.000 2.523 158 S HA 0.336 4.823 4.470 0.029 0.000 0.217 158 S C 0.284 174.811 174.600 -0.121 0.000 0.996 158 S CA -0.405 57.721 58.200 -0.123 0.000 0.921 158 S CB -0.074 62.975 63.200 -0.251 0.000 0.829 158 S HN 0.129 nan 8.310 nan 0.000 0.495 159 L N 3.187 124.359 121.223 -0.085 0.000 2.360 159 L HA 0.426 4.783 4.340 0.029 0.000 0.276 159 L C -1.771 175.076 176.870 -0.038 0.000 1.121 159 L CA -1.888 52.916 54.840 -0.061 0.000 0.845 159 L CB 0.512 42.550 42.059 -0.034 0.000 1.143 159 L HN -0.013 nan 8.230 nan 0.000 0.452 160 P HA 0.010 nan 4.420 nan 0.000 0.234 160 P C -0.810 176.483 177.300 -0.013 0.000 1.162 160 P CA 0.649 63.736 63.100 -0.021 0.000 0.759 160 P CB 0.328 32.019 31.700 -0.016 0.000 0.813 161 A N -0.509 122.304 122.820 -0.011 0.000 1.756 161 A HA 0.352 4.689 4.320 0.029 0.000 0.245 161 A C -1.782 175.801 177.584 -0.001 0.000 0.947 161 A CA -0.778 51.257 52.037 -0.004 0.000 0.722 161 A CB -0.349 18.649 19.000 -0.002 0.000 0.686 161 A HN 0.016 nan 8.150 nan 0.000 0.328 162 D N 1.374 121.776 120.400 0.003 0.000 2.490 162 D HA 0.784 5.441 4.640 0.029 0.000 0.232 162 D C -0.591 175.716 176.300 0.012 0.000 1.053 162 D CA 0.336 54.342 54.000 0.010 0.000 0.914 162 D CB 1.690 42.500 40.800 0.017 0.000 1.431 162 D HN 0.724 nan 8.370 nan 0.000 0.483 163 D N -0.095 120.314 120.400 0.015 0.000 2.725 163 D HA 0.235 4.892 4.640 0.029 0.000 0.292 163 D C -0.500 175.810 176.300 0.018 0.000 1.288 163 D CA -0.585 53.423 54.000 0.013 0.000 0.784 163 D CB 0.351 41.156 40.800 0.007 0.000 1.308 163 D HN 0.307 nan 8.370 nan 0.000 0.429 164 I N 1.559 122.137 120.570 0.013 0.000 2.528 164 I HA 0.086 4.273 4.170 0.029 0.000 0.276 164 I C 0.593 176.719 176.117 0.015 0.000 1.056 164 I CA -0.186 61.124 61.300 0.018 0.000 1.858 164 I CB -1.642 36.363 38.000 0.009 0.000 1.448 164 I HN 0.416 nan 8.210 nan 0.000 0.776 165 T N -0.545 114.019 114.554 0.016 0.000 2.558 165 T HA -0.054 4.313 4.350 0.029 0.000 0.363 165 T C 0.561 175.269 174.700 0.014 0.000 1.069 165 T CA -0.504 61.604 62.100 0.014 0.000 1.057 165 T CB 0.575 69.452 68.868 0.014 0.000 0.997 165 T HN 0.271 nan 8.240 nan 0.000 0.548 166 E N 0.428 120.635 120.200 0.012 0.000 2.392 166 E HA 0.058 4.425 4.350 0.029 0.000 0.264 166 E C 1.309 177.916 176.600 0.013 0.000 1.024 166 E CA 0.018 56.425 56.400 0.011 0.000 0.903 166 E CB 1.119 30.825 29.700 0.009 0.000 0.963 166 E HN 0.741 nan 8.360 nan 0.000 0.432 167 S N 3.272 118.979 115.700 0.012 0.000 2.419 167 S HA -0.094 4.393 4.470 0.029 0.000 0.235 167 S C -0.823 173.783 174.600 0.011 0.000 1.019 167 S CA 0.908 59.115 58.200 0.012 0.000 0.982 167 S CB -0.609 62.597 63.200 0.011 0.000 0.789 167 S HN 0.314 nan 8.310 nan 0.000 0.490 168 P HA -0.028 nan 4.420 nan 0.000 0.218 168 P C -0.115 177.192 177.300 0.011 0.000 1.146 168 P CA 0.732 63.837 63.100 0.009 0.000 0.820 168 P CB -0.058 31.647 31.700 0.008 0.000 0.778 169 V N -0.055 119.866 119.914 0.013 0.000 2.406 169 V HA 0.165 4.303 4.120 0.029 0.000 0.272 169 V C 1.307 177.412 176.094 0.019 0.000 1.043 169 V CA 0.421 62.731 62.300 0.016 0.000 0.915 169 V CB 1.108 32.941 31.823 0.016 0.000 0.988 169 V HN -0.017 nan 8.190 nan 0.000 0.466 170 S N 3.181 118.894 115.700 0.021 0.000 2.539 170 S HA 0.235 4.722 4.470 0.029 0.000 0.221 170 S C 0.540 175.164 174.600 0.040 0.000 0.987 170 S CA -0.165 58.051 58.200 0.027 0.000 0.929 170 S CB 0.135 63.348 63.200 0.020 0.000 0.832 170 S HN 0.727 nan 8.310 nan 0.000 0.492 171 S N 1.387 117.109 115.700 0.036 0.000 2.571 171 S HA 0.683 5.170 4.470 0.029 0.000 0.284 171 S C -1.284 173.336 174.600 0.033 0.000 1.128 171 S CA -0.724 57.501 58.200 0.043 0.000 0.970 171 S CB 1.839 65.065 63.200 0.043 0.000 1.039 171 S HN 0.470 nan 8.310 nan 0.000 0.485 172 L N 2.688 123.930 121.223 0.032 0.000 2.388 172 L HA 0.854 5.211 4.340 0.029 0.000 0.264 172 L C -3.182 173.692 176.870 0.005 0.000 0.998 172 L CA -1.810 53.040 54.840 0.017 0.000 0.817 172 L CB 1.459 43.528 42.059 0.016 0.000 1.338 172 L HN 0.297 nan 8.230 nan 0.000 0.414 173 P HA 0.568 nan 4.420 nan 0.000 0.277 173 P C -1.681 175.593 177.300 -0.044 0.000 1.276 173 P CA -0.213 62.880 63.100 -0.012 0.000 0.788 173 P CB 0.637 32.335 31.700 -0.004 0.000 1.114 174 L N -2.812 118.376 121.223 -0.059 0.000 2.700 174 L HA 0.390 4.747 4.340 0.029 0.000 0.255 174 L C -0.164 176.657 176.870 -0.082 0.000 0.933 174 L CA -0.248 54.529 54.840 -0.106 0.000 0.920 174 L CB 0.283 42.215 42.059 -0.212 0.000 1.472 174 L HN 0.039 nan 8.230 nan 0.000 0.426 175 D N 0.575 120.929 120.400 -0.078 0.000 2.347 175 D HA 0.069 4.727 4.640 0.029 0.000 0.215 175 D C -0.153 176.119 176.300 -0.047 0.000 0.976 175 D CA 1.197 55.167 54.000 -0.050 0.000 0.884 175 D CB 0.381 41.157 40.800 -0.041 0.000 0.915 175 D HN 0.662 nan 8.370 nan 0.000 0.526 176 K N -0.935 119.413 120.400 -0.088 0.000 2.542 176 K HA 0.762 5.099 4.320 0.029 0.000 0.259 176 K C -1.592 174.924 176.600 -0.140 0.000 0.932 176 K CA -1.163 55.083 56.287 -0.068 0.000 0.820 176 K CB 2.184 34.657 32.500 -0.045 0.000 1.345 176 K HN -0.176 nan 8.250 nan 0.000 0.432 177 A N 1.604 124.382 122.820 -0.069 0.000 2.319 177 A HA 0.493 4.831 4.320 0.029 0.000 0.310 177 A C 0.591 178.206 177.584 0.051 0.000 1.152 177 A CA -0.470 51.537 52.037 -0.050 0.000 0.783 177 A CB 1.089 20.047 19.000 -0.070 0.000 1.184 177 A HN 0.884 nan 8.150 nan 0.000 0.474 178 T N 0.191 114.916 114.554 0.285 0.000 4.128 178 T HA 0.089 4.456 4.350 0.029 0.000 0.196 178 T C 0.966 175.653 174.700 -0.021 0.000 0.785 178 T CA 0.720 62.900 62.100 0.134 0.000 2.485 178 T CB -0.951 68.011 68.868 0.156 0.000 1.654 178 T HN 0.850 nan 8.240 nan 0.000 0.306 179 V N 3.134 122.995 119.914 -0.088 0.000 2.899 179 V HA -0.018 4.119 4.120 0.029 0.000 0.293 179 V C -0.510 175.488 176.094 -0.160 0.000 1.114 179 V CA 0.983 63.203 62.300 -0.135 0.000 1.270 179 V CB -1.583 30.118 31.823 -0.204 0.000 0.814 179 V HN 0.760 nan 8.190 nan 0.000 0.457 180 N N 2.627 121.244 118.700 -0.138 0.000 2.599 180 N HA 0.311 5.068 4.740 0.029 0.000 0.283 180 N C -0.786 174.665 175.510 -0.097 0.000 1.160 180 N CA -0.596 52.350 53.050 -0.174 0.000 0.869 180 N CB 1.962 40.316 38.487 -0.222 0.000 1.448 180 N HN 0.433 nan 8.380 nan 0.000 0.535 181 V N 0.420 120.288 119.914 -0.076 0.000 2.400 181 V HA 0.288 4.425 4.120 0.029 0.000 0.263 181 V C 0.314 176.397 176.094 -0.018 0.000 1.026 181 V CA -0.377 61.902 62.300 -0.035 0.000 1.077 181 V CB -0.408 31.403 31.823 -0.021 0.000 1.054 181 V HN 0.618 nan 8.190 nan 0.000 0.477 182 N N 3.650 122.343 118.700 -0.011 0.000 2.372 182 N HA 0.515 5.272 4.740 0.029 0.000 0.285 182 N C -0.852 174.659 175.510 0.001 0.000 1.008 182 N CA -0.621 52.431 53.050 0.005 0.000 0.880 182 N CB 2.114 40.605 38.487 0.007 0.000 1.239 182 N HN 0.472 nan 8.380 nan 0.000 0.484 183 V N 5.267 125.183 119.914 0.003 0.000 2.218 183 V HA 0.310 4.447 4.120 0.029 0.000 0.261 183 V C 1.340 177.432 176.094 -0.004 0.000 1.142 183 V CA -0.546 61.754 62.300 -0.000 0.000 0.965 183 V CB 0.155 31.979 31.823 0.001 0.000 1.190 183 V HN 0.692 nan 8.190 nan 0.000 0.478 184 R N 2.141 122.638 120.500 -0.005 0.000 1.633 184 R HA 0.045 4.402 4.340 0.029 0.000 0.129 184 R C 1.921 178.217 176.300 -0.007 0.000 0.840 184 R CA 1.043 57.138 56.100 -0.009 0.000 1.694 184 R CB -0.351 29.945 30.300 -0.006 0.000 0.620 184 R HN 0.413 nan 8.270 nan 0.000 0.667 185 V N 0.436 120.347 119.914 -0.005 0.000 2.223 185 V HA -0.178 3.959 4.120 0.029 0.000 0.244 185 V C 1.611 177.704 176.094 -0.002 0.000 1.045 185 V CA 2.305 64.603 62.300 -0.004 0.000 1.000 185 V CB -0.351 31.471 31.823 -0.002 0.000 0.635 185 V HN 0.520 nan 8.190 nan 0.000 0.445 186 V N -2.298 117.616 119.914 -0.000 0.000 3.861 186 V HA 0.491 4.628 4.120 0.029 0.000 0.454 186 V C -0.701 175.394 176.094 0.002 0.000 1.667 186 V CA -0.230 62.070 62.300 0.000 0.000 1.793 186 V CB 0.205 32.028 31.823 0.001 0.000 1.098 186 V HN 0.538 nan 8.190 nan 0.000 0.544 187 D N -0.547 119.854 120.400 0.002 0.000 2.643 187 D HA 0.390 5.047 4.640 0.029 0.000 0.283 187 D C -1.523 174.779 176.300 0.004 0.000 1.242 187 D CA -0.277 53.725 54.000 0.004 0.000 0.863 187 D CB 2.308 43.112 40.800 0.006 0.000 1.382 187 D HN -0.002 nan 8.370 nan 0.000 0.444 188 D N 0.684 121.088 120.400 0.005 0.000 2.344 188 D HA 0.175 4.832 4.640 0.029 0.000 0.253 188 D C -0.448 175.859 176.300 0.011 0.000 1.255 188 D CA -0.020 53.984 54.000 0.005 0.000 0.894 188 D CB 0.714 41.516 40.800 0.003 0.000 1.067 188 D HN 0.069 nan 8.370 nan 0.000 0.492 189 V N 5.782 125.700 119.914 0.008 0.000 2.287 189 V HA -0.032 4.105 4.120 0.029 0.000 0.246 189 V C 1.664 177.768 176.094 0.016 0.000 1.165 189 V CA -0.163 62.143 62.300 0.011 0.000 1.088 189 V CB 0.448 32.270 31.823 -0.003 0.000 1.242 189 V HN 0.473 nan 8.190 nan 0.000 0.497 190 K N 2.555 122.983 120.400 0.047 0.000 2.521 190 K HA -0.150 4.187 4.320 0.029 0.000 0.198 190 K C 0.416 177.056 176.600 0.068 0.000 1.046 190 K CA 1.306 57.632 56.287 0.066 0.000 0.931 190 K CB -0.163 32.406 32.500 0.115 0.000 0.764 190 K HN 0.778 nan 8.250 nan 0.000 0.487 191 D N -1.758 118.652 120.400 0.018 0.000 2.884 191 D HA 0.093 4.750 4.640 0.029 0.000 0.255 191 D C -1.630 174.619 176.300 -0.085 0.000 1.142 191 D CA -0.400 53.573 54.000 -0.044 0.000 0.726 191 D CB 1.125 41.893 40.800 -0.054 0.000 1.436 191 D HN 0.138 nan 8.370 nan 0.000 0.441 192 E N 0.390 120.540 120.200 -0.083 0.000 2.423 192 E HA 0.332 4.699 4.350 0.029 0.000 0.280 192 E C -1.045 175.525 176.600 -0.050 0.000 1.030 192 E CA -0.608 55.752 56.400 -0.066 0.000 0.812 192 E CB 1.390 31.070 29.700 -0.033 0.000 1.313 192 E HN 0.058 nan 8.360 nan 0.000 0.456 193 R N 2.775 123.261 120.500 -0.023 0.000 3.266 193 R HA 0.170 4.527 4.340 0.029 0.000 0.224 193 R C -0.771 175.558 176.300 0.047 0.000 1.525 193 R CA -0.277 55.827 56.100 0.005 0.000 1.364 193 R CB 0.095 30.402 30.300 0.011 0.000 1.276 193 R HN 0.374 nan 8.270 nan 0.000 0.660 194 Q N 1.734 121.557 119.800 0.038 0.000 2.307 194 Q HA 0.081 4.438 4.340 0.029 0.000 0.259 194 Q C 0.705 176.751 176.000 0.077 0.000 0.998 194 Q CA 0.101 55.959 55.803 0.091 0.000 0.923 194 Q CB 1.037 29.841 28.738 0.110 0.000 1.196 194 Q HN 0.527 nan 8.270 nan 0.000 0.416 195 N N 1.402 120.160 118.700 0.095 0.000 1.842 195 N HA -0.009 4.748 4.740 0.029 0.000 0.226 195 N C -0.184 175.367 175.510 0.067 0.000 1.431 195 N CA 0.067 53.153 53.050 0.061 0.000 0.722 195 N CB 0.476 38.988 38.487 0.041 0.000 1.040 195 N HN 0.234 nan 8.380 nan 0.000 0.534 196 I N 1.531 122.176 120.570 0.126 0.000 3.437 196 I HA 0.089 4.276 4.170 0.029 0.000 0.274 196 I C 0.713 176.809 176.117 -0.036 0.000 1.215 196 I CA -0.058 61.334 61.300 0.153 0.000 1.215 196 I CB -0.361 37.932 38.000 0.489 0.000 1.441 196 I HN 0.094 nan 8.210 nan 0.000 0.677 197 S N 1.428 117.088 115.700 -0.066 0.000 2.926 197 S HA 0.116 4.603 4.470 0.029 0.000 0.288 197 S C -0.110 173.944 174.600 -0.910 0.000 0.796 197 S CA 0.115 58.100 58.200 -0.358 0.000 2.124 197 S CB -1.004 62.028 63.200 -0.281 0.000 1.323 197 S HN 0.386 nan 8.310 nan 0.000 0.684 198 V N 2.811 122.452 119.914 -0.456 0.000 2.818 198 V HA 0.067 4.204 4.120 0.029 0.000 0.283 198 V C -0.062 175.971 176.094 -0.101 0.000 1.366 198 V CA -0.938 61.150 62.300 -0.354 0.000 0.934 198 V CB 1.841 33.463 31.823 -0.335 0.000 1.100 198 V HN 0.373 nan 8.190 nan 0.000 0.447 199 V N 3.861 123.776 119.914 0.001 0.000 3.032 199 V HA 0.472 4.609 4.120 0.029 0.000 0.307 199 V C 0.518 176.622 176.094 0.016 0.000 1.097 199 V CA 0.365 62.679 62.300 0.024 0.000 1.191 199 V CB 1.194 33.050 31.823 0.055 0.000 0.964 199 V HN 0.988 nan 8.190 nan 0.000 0.494 200 S N 0.972 116.686 115.700 0.023 0.000 2.543 200 S HA 0.718 5.205 4.470 0.029 0.000 0.273 200 S C -0.059 174.558 174.600 0.029 0.000 1.152 200 S CA -0.245 57.980 58.200 0.042 0.000 0.910 200 S CB 1.851 65.090 63.200 0.065 0.000 1.105 200 S HN 1.247 nan 8.310 nan 0.000 0.465 201 G N 0.424 109.250 108.800 0.044 0.000 2.569 201 G HA2 0.833 4.810 3.960 0.029 0.000 0.300 201 G HA3 0.833 4.810 3.960 0.029 0.000 0.300 201 G C -1.517 173.415 174.900 0.053 0.000 1.269 201 G CA -0.873 44.248 45.100 0.035 0.000 0.959 201 G HN 0.698 nan 8.290 nan 0.000 0.478 202 V N 0.451 120.395 119.914 0.050 0.000 3.232 202 V HA 0.559 4.697 4.120 0.029 0.000 0.303 202 V C -2.390 173.762 176.094 0.098 0.000 1.311 202 V CA -1.417 60.933 62.300 0.083 0.000 1.061 202 V CB 3.155 35.019 31.823 0.068 0.000 1.085 202 V HN 0.620 nan 8.190 nan 0.000 0.447 203 P HA 0.502 nan 4.420 nan 0.000 0.274 203 P C -1.237 176.144 177.300 0.135 0.000 1.246 203 P CA -0.397 62.798 63.100 0.158 0.000 0.795 203 P CB 0.413 32.279 31.700 0.276 0.000 1.006 204 M N 0.803 120.463 119.600 0.100 0.000 2.035 204 M HA 0.269 4.766 4.480 0.029 0.000 0.286 204 M C -0.283 176.051 176.300 0.056 0.000 0.907 204 M CA 0.027 55.371 55.300 0.073 0.000 0.935 204 M CB 1.421 34.050 32.600 0.049 0.000 1.557 204 M HN 0.061 nan 8.290 nan 0.000 0.426 205 S N 2.410 118.145 115.700 0.058 0.000 2.499 205 S HA 0.687 5.175 4.470 0.029 0.000 0.279 205 S C -0.436 174.149 174.600 -0.025 0.000 1.219 205 S CA -0.630 57.584 58.200 0.023 0.000 1.062 205 S CB 0.623 63.848 63.200 0.042 0.000 0.978 205 S HN 0.482 nan 8.310 nan 0.000 0.489 206 V N 7.941 127.838 119.914 -0.028 0.000 2.385 206 V HA 0.342 4.479 4.120 0.029 0.000 0.269 206 V C -2.046 174.007 176.094 -0.068 0.000 1.043 206 V CA -1.685 60.588 62.300 -0.045 0.000 0.906 206 V CB 0.703 32.519 31.823 -0.012 0.000 0.995 206 V HN 0.768 nan 8.190 nan 0.000 0.467 207 P HA 0.217 nan 4.420 nan 0.000 0.271 207 P C -0.552 176.720 177.300 -0.046 0.000 1.218 207 P CA 0.045 63.065 63.100 -0.134 0.000 0.780 207 P CB 0.763 32.277 31.700 -0.310 0.000 0.901 208 V N 3.051 122.950 119.914 -0.024 0.000 2.881 208 V HA 0.283 4.420 4.120 0.029 0.000 0.316 208 V C 0.868 176.975 176.094 0.021 0.000 1.070 208 V CA -0.786 61.517 62.300 0.005 0.000 0.976 208 V CB 1.830 33.653 31.823 -0.000 0.000 1.038 208 V HN 0.481 nan 8.190 nan 0.000 0.446 209 V N 0.610 120.544 119.914 0.032 0.000 3.843 209 V HA 0.463 4.600 4.120 0.029 0.000 0.289 209 V C -0.128 175.981 176.094 0.025 0.000 1.065 209 V CA 0.209 62.531 62.300 0.037 0.000 1.079 209 V CB 0.764 32.608 31.823 0.034 0.000 1.192 209 V HN 1.126 nan 8.190 nan 0.000 0.464 210 D N -1.132 119.282 120.400 0.023 0.000 2.768 210 D HA 0.500 5.157 4.640 0.029 0.000 0.327 210 D C 0.434 176.741 176.300 0.012 0.000 1.302 210 D CA -0.033 53.976 54.000 0.015 0.000 0.897 210 D CB 1.281 42.090 40.800 0.015 0.000 1.420 210 D HN 0.864 nan 8.370 nan 0.000 0.494 211 A N 0.665 123.490 122.820 0.007 0.000 1.830 211 A HA -0.053 4.284 4.320 0.029 0.000 0.214 211 A C 0.859 178.445 177.584 0.004 0.000 1.218 211 A CA 1.452 53.492 52.037 0.005 0.000 0.628 211 A CB -0.986 18.015 19.000 0.002 0.000 0.860 211 A HN 0.582 nan 8.150 nan 0.000 0.454 212 K N 0.268 120.669 120.400 0.002 0.000 2.274 212 K HA 0.185 4.522 4.320 0.029 0.000 0.255 212 K C -1.845 174.756 176.600 0.001 0.000 1.005 212 K CA -0.378 55.908 56.287 -0.001 0.000 0.864 212 K CB -0.501 31.997 32.500 -0.004 0.000 1.013 212 K HN 0.132 nan 8.250 nan 0.000 0.519 213 P HA -0.143 nan 4.420 nan 0.000 0.199 213 P C -0.028 177.268 177.300 -0.006 0.000 1.085 213 P CA 1.429 64.524 63.100 -0.008 0.000 0.924 213 P CB 0.103 31.794 31.700 -0.015 0.000 0.736 214 T N 0.230 114.776 114.554 -0.013 0.000 3.256 214 T HA 0.249 4.616 4.350 0.029 0.000 0.237 214 T C -0.346 174.364 174.700 0.017 0.000 0.908 214 T CA 0.010 62.103 62.100 -0.012 0.000 0.966 214 T CB -0.623 68.219 68.868 -0.043 0.000 1.134 214 T HN 0.039 nan 8.240 nan 0.000 0.573 215 E N 1.715 121.932 120.200 0.030 0.000 2.212 215 E HA 0.673 5.040 4.350 0.029 0.000 0.268 215 E C -0.127 176.509 176.600 0.061 0.000 0.902 215 E CA -0.688 55.737 56.400 0.042 0.000 0.779 215 E CB 1.683 31.394 29.700 0.018 0.000 1.172 215 E HN 0.174 nan 8.360 nan 0.000 0.409 216 R N 2.509 123.053 120.500 0.073 0.000 2.510 216 R HA 0.362 4.719 4.340 0.029 0.000 0.287 216 R C -2.713 173.594 176.300 0.011 0.000 1.084 216 R CA -1.966 54.167 56.100 0.055 0.000 0.934 216 R CB 2.083 32.445 30.300 0.103 0.000 1.201 216 R HN 0.310 nan 8.270 nan 0.000 0.431 217 P HA 0.104 nan 4.420 nan 0.000 0.271 217 P C -0.052 177.225 177.300 -0.038 0.000 1.216 217 P CA -0.016 63.076 63.100 -0.013 0.000 0.771 217 P CB 0.856 32.551 31.700 -0.009 0.000 0.864 218 G N 2.344 111.121 108.800 -0.038 0.000 4.729 218 G HA2 0.291 4.269 3.960 0.029 0.000 0.258 218 G HA3 0.291 4.269 3.960 0.029 0.000 0.258 218 G C -0.244 174.655 174.900 -0.002 0.000 1.188 218 G CA -0.509 44.556 45.100 -0.057 0.000 0.866 218 G HN 0.474 nan 8.290 nan 0.000 0.562 219 V N -0.342 119.572 119.914 -0.001 0.000 2.691 219 V HA 0.103 4.240 4.120 0.029 0.000 0.262 219 V C 0.309 176.420 176.094 0.027 0.000 0.954 219 V CA -0.605 61.700 62.300 0.009 0.000 1.171 219 V CB -1.232 30.577 31.823 -0.023 0.000 0.957 219 V HN 0.383 nan 8.190 nan 0.000 0.466 220 F N 6.493 126.418 119.950 -0.042 0.000 2.472 220 F HA 0.413 4.951 4.527 0.019 0.000 0.364 220 F C 1.707 177.492 175.800 -0.026 0.000 1.090 220 F CA 0.171 58.150 58.000 -0.035 0.000 1.188 220 F CB 0.916 39.891 39.000 -0.042 0.000 1.105 220 F HN 0.862 nan 8.300 nan 0.000 0.536 221 T N 3.405 117.372 114.554 -0.979 0.000 2.364 221 T HA -0.395 3.973 4.350 0.029 0.000 0.234 221 T C 1.949 176.218 174.700 -0.718 0.000 1.421 221 T CA 1.905 63.555 62.100 -0.749 0.000 1.176 221 T CB -1.318 67.224 68.868 -0.543 0.000 0.859 221 T HN 0.814 nan 8.240 nan 0.000 0.407 222 A N 1.198 123.492 122.820 -0.875 0.000 2.186 222 A HA 0.236 4.573 4.320 0.029 0.000 0.219 222 A C 1.727 179.301 177.584 -0.018 0.000 1.159 222 A CA 1.502 53.392 52.037 -0.245 0.000 0.680 222 A CB -0.613 18.374 19.000 -0.022 0.000 0.787 222 A HN 0.721 nan 8.150 nan 0.000 0.467 223 S N -1.820 113.924 115.700 0.073 0.000 2.851 223 S HA 0.580 5.067 4.470 0.029 0.000 0.313 223 S C -0.117 174.528 174.600 0.075 0.000 1.163 223 S CA -0.827 57.440 58.200 0.113 0.000 0.850 223 S CB 0.269 63.577 63.200 0.180 0.000 1.245 223 S HN 0.317 nan 8.310 nan 0.000 0.558 224 I N 1.853 122.456 120.570 0.055 0.000 3.160 224 I HA 0.002 4.189 4.170 0.029 0.000 0.311 224 I C -1.588 174.551 176.117 0.038 0.000 1.218 224 I CA -0.769 60.549 61.300 0.031 0.000 1.440 224 I CB -1.215 36.796 38.000 0.019 0.000 1.310 224 I HN 0.514 nan 8.210 nan 0.000 0.575 225 P HA -0.028 nan 4.420 nan 0.000 0.212 225 P C 0.308 177.619 177.300 0.018 0.000 1.180 225 P CA 1.541 64.649 63.100 0.014 0.000 0.906 225 P CB -0.001 31.700 31.700 0.001 0.000 0.782 226 G N -0.386 108.419 108.800 0.008 0.000 3.138 226 G HA2 0.106 4.083 3.960 0.029 0.000 0.685 226 G HA3 0.106 4.083 3.960 0.029 0.000 0.685 226 G C -0.289 174.612 174.900 0.002 0.000 0.995 226 G CA -0.418 44.684 45.100 0.003 0.000 0.849 226 G HN 0.457 nan 8.290 nan 0.000 0.537 227 A N 5.406 128.230 122.820 0.006 0.000 2.285 227 A HA 0.870 5.207 4.320 0.029 0.000 0.310 227 A C -1.969 175.637 177.584 0.036 0.000 1.266 227 A CA -1.552 50.493 52.037 0.014 0.000 0.832 227 A CB 1.723 20.730 19.000 0.012 0.000 1.163 227 A HN 0.529 nan 8.150 nan 0.000 0.499 228 P HA 0.392 nan 4.420 nan 0.000 0.277 228 P C -0.600 176.784 177.300 0.140 0.000 1.240 228 P CA -0.180 62.993 63.100 0.121 0.000 0.798 228 P CB 1.321 33.129 31.700 0.180 0.000 0.979 229 V N 2.902 122.883 119.914 0.113 0.000 2.564 229 V HA 0.138 4.275 4.120 0.029 0.000 0.259 229 V C -0.208 175.901 176.094 0.025 0.000 0.936 229 V CA -0.506 61.826 62.300 0.053 0.000 0.867 229 V CB 0.794 32.614 31.823 -0.005 0.000 1.076 229 V HN 0.390 nan 8.190 nan 0.000 0.476 230 L N 3.120 124.356 121.223 0.022 0.000 2.456 230 L HA 0.486 4.843 4.340 0.029 0.000 0.272 230 L C 0.208 177.034 176.870 -0.073 0.000 1.189 230 L CA 1.081 55.900 54.840 -0.035 0.000 0.846 230 L CB 0.527 42.500 42.059 -0.143 0.000 1.111 230 L HN 0.564 nan 8.230 nan 0.000 0.475 231 N N 2.893 121.556 118.700 -0.062 0.000 2.369 231 N HA 0.255 5.012 4.740 0.029 0.000 0.287 231 N C 0.808 176.285 175.510 -0.054 0.000 1.067 231 N CA -0.406 52.604 53.050 -0.067 0.000 0.888 231 N CB 1.632 40.080 38.487 -0.065 0.000 1.616 231 N HN 0.631 nan 8.380 nan 0.000 0.482 232 I N -0.537 119.999 120.570 -0.057 0.000 2.226 232 I HA -0.061 4.127 4.170 0.029 0.000 0.245 232 I C 0.748 176.847 176.117 -0.030 0.000 1.100 232 I CA 0.776 62.051 61.300 -0.042 0.000 1.374 232 I CB -0.437 37.537 38.000 -0.043 0.000 1.057 232 I HN 0.189 nan 8.210 nan 0.000 0.413 233 S N 2.813 118.494 115.700 -0.032 0.000 2.780 233 S HA 0.094 4.581 4.470 0.029 0.000 0.339 233 S C 1.041 175.628 174.600 -0.022 0.000 1.183 233 S CA -0.233 57.952 58.200 -0.026 0.000 1.358 233 S CB 0.108 63.290 63.200 -0.030 0.000 1.167 233 S HN 0.342 nan 8.310 nan 0.000 0.556 234 V N 1.888 121.795 119.914 -0.013 0.000 3.377 234 V HA -0.066 4.071 4.120 0.029 0.000 0.290 234 V C 0.933 177.024 176.094 -0.004 0.000 1.188 234 V CA 0.091 62.388 62.300 -0.005 0.000 1.265 234 V CB -1.861 29.963 31.823 0.002 0.000 1.011 234 V HN 0.781 nan 8.190 nan 0.000 0.440 235 N N 3.170 121.861 118.700 -0.014 0.000 2.469 235 N HA 0.143 4.900 4.740 0.029 0.000 0.239 235 N C 0.166 175.665 175.510 -0.017 0.000 1.053 235 N CA -0.383 52.658 53.050 -0.013 0.000 0.937 235 N CB 0.384 38.860 38.487 -0.019 0.000 1.163 235 N HN 0.624 nan 8.380 nan 0.000 0.509 236 N N 1.380 120.082 118.700 0.002 0.000 2.752 236 N HA 0.218 4.975 4.740 0.029 0.000 0.316 236 N C -1.023 174.504 175.510 0.028 0.000 1.343 236 N CA -0.651 52.409 53.050 0.018 0.000 0.875 236 N CB 0.241 38.764 38.487 0.060 0.000 1.120 236 N HN 0.287 nan 8.380 nan 0.000 0.562 237 S N -0.619 115.126 115.700 0.076 0.000 2.528 237 S HA 0.239 4.726 4.470 0.029 0.000 0.303 237 S C 0.704 175.331 174.600 0.046 0.000 1.123 237 S CA -0.535 57.701 58.200 0.060 0.000 1.138 237 S CB -0.601 62.677 63.200 0.131 0.000 0.984 237 S HN 0.609 nan 8.310 nan 0.000 0.474 238 T N 1.907 116.470 114.554 0.015 0.000 2.942 238 T HA 0.128 4.495 4.350 0.029 0.000 0.265 238 T C -1.328 173.369 174.700 -0.006 0.000 1.062 238 T CA -0.037 62.070 62.100 0.011 0.000 1.139 238 T CB -1.650 67.221 68.868 0.005 0.000 0.883 238 T HN 0.599 nan 8.240 nan 0.000 0.468 239 P HA 0.208 nan 4.420 nan 0.000 0.261 239 P C -0.128 177.148 177.300 -0.041 0.000 1.165 239 P CA 0.031 63.106 63.100 -0.042 0.000 0.759 239 P CB 0.266 31.923 31.700 -0.071 0.000 0.772 240 A N 4.668 127.467 122.820 -0.036 0.000 2.573 240 A HA 0.199 4.536 4.320 0.029 0.000 0.250 240 A C 0.940 178.484 177.584 -0.068 0.000 1.049 240 A CA -0.136 51.877 52.037 -0.039 0.000 0.767 240 A CB -0.888 18.095 19.000 -0.028 0.000 0.965 240 A HN 0.563 nan 8.150 nan 0.000 0.514 241 V N 1.159 121.014 119.914 -0.100 0.000 3.096 241 V HA -0.226 3.911 4.120 0.029 0.000 0.249 241 V C 0.473 176.500 176.094 -0.113 0.000 1.831 241 V CA 0.788 62.998 62.300 -0.150 0.000 1.680 241 V CB -1.151 30.504 31.823 -0.280 0.000 0.871 241 V HN 0.958 nan 8.190 nan 0.000 0.486 242 Q N 3.517 123.256 119.800 -0.102 0.000 2.310 242 Q HA 0.155 4.512 4.340 0.029 0.000 0.315 242 Q C 1.808 177.767 176.000 -0.068 0.000 1.081 242 Q CA 1.107 56.863 55.803 -0.078 0.000 0.981 242 Q CB 0.237 28.949 28.738 -0.044 0.000 1.184 242 Q HN 1.191 nan 8.270 nan 0.000 0.389 243 T N 0.773 115.294 114.554 -0.055 0.000 2.374 243 T HA -0.382 3.985 4.350 0.029 0.000 0.217 243 T C 1.401 176.079 174.700 -0.037 0.000 1.488 243 T CA 2.231 64.306 62.100 -0.041 0.000 1.061 243 T CB -0.953 67.895 68.868 -0.032 0.000 0.819 243 T HN 0.720 nan 8.240 nan 0.000 0.445 244 L N 0.643 121.847 121.223 -0.032 0.000 2.661 244 L HA 0.327 4.684 4.340 0.029 0.000 0.236 244 L C 1.104 177.955 176.870 -0.032 0.000 1.176 244 L CA 1.298 56.122 54.840 -0.026 0.000 0.836 244 L CB -0.816 41.231 42.059 -0.021 0.000 0.960 244 L HN 0.433 nan 8.230 nan 0.000 0.455 245 S N 0.216 115.886 115.700 -0.051 0.000 2.652 245 S HA 0.613 5.100 4.470 0.029 0.000 0.252 245 S C -2.767 171.800 174.600 -0.055 0.000 1.219 245 S CA -1.118 57.046 58.200 -0.061 0.000 1.151 245 S CB 0.726 63.849 63.200 -0.128 0.000 1.080 245 S HN 0.022 nan 8.310 nan 0.000 0.481 246 P HA 0.315 nan 4.420 nan 0.000 0.293 246 P C 0.731 178.066 177.300 0.058 0.000 1.313 246 P CA -0.334 62.772 63.100 0.010 0.000 0.787 246 P CB 1.150 32.857 31.700 0.012 0.000 0.910 247 G N 2.623 111.467 108.800 0.074 0.000 2.882 247 G HA2 -0.053 3.924 3.960 0.029 0.000 0.206 247 G HA3 -0.053 3.924 3.960 0.029 0.000 0.206 247 G C 0.574 175.534 174.900 0.100 0.000 1.155 247 G CA -0.027 45.170 45.100 0.161 0.000 0.800 247 G HN 0.503 nan 8.290 nan 0.000 0.524 248 V N 1.034 120.984 119.914 0.061 0.000 1.935 248 V HA 0.344 4.481 4.120 0.029 0.000 0.262 248 V C 0.620 176.734 176.094 0.033 0.000 1.726 248 V CA -0.118 62.205 62.300 0.038 0.000 1.656 248 V CB -1.488 30.350 31.823 0.024 0.000 1.532 248 V HN 0.214 nan 8.190 nan 0.000 0.509 249 T N -0.253 114.322 114.554 0.035 0.000 2.902 249 T HA 0.441 4.808 4.350 0.029 0.000 0.283 249 T C 0.053 174.757 174.700 0.007 0.000 1.009 249 T CA -0.741 61.371 62.100 0.021 0.000 1.051 249 T CB 1.023 69.901 68.868 0.016 0.000 0.999 249 T HN 0.435 nan 8.240 nan 0.000 0.474 250 N N 3.527 122.228 118.700 0.003 0.000 2.484 250 N HA 0.075 4.832 4.740 0.029 0.000 0.295 250 N C 0.231 175.737 175.510 -0.008 0.000 1.240 250 N CA -0.115 52.934 53.050 -0.002 0.000 1.085 250 N CB -0.432 38.053 38.487 -0.002 0.000 1.465 250 N HN 0.474 nan 8.380 nan 0.000 0.496 251 N N 1.029 119.723 118.700 -0.010 0.000 2.944 251 N HA -0.048 4.709 4.740 0.029 0.000 0.288 251 N C -0.219 175.280 175.510 -0.018 0.000 1.334 251 N CA 0.501 53.540 53.050 -0.018 0.000 1.063 251 N CB -0.171 38.306 38.487 -0.017 0.000 1.386 251 N HN 0.455 nan 8.380 nan 0.000 0.552 252 T N -1.189 113.354 114.554 -0.018 0.000 2.862 252 T HA 0.142 4.509 4.350 0.029 0.000 0.276 252 T C 0.179 174.861 174.700 -0.032 0.000 0.974 252 T CA -0.673 61.411 62.100 -0.025 0.000 0.966 252 T CB 1.878 70.731 68.868 -0.025 0.000 1.072 252 T HN 0.059 nan 8.240 nan 0.000 0.538 253 D N 1.414 121.778 120.400 -0.060 0.000 2.441 253 D HA 0.340 4.997 4.640 0.029 0.000 0.231 253 D C -0.812 175.425 176.300 -0.104 0.000 1.073 253 D CA -0.565 53.383 54.000 -0.087 0.000 0.850 253 D CB 0.555 41.272 40.800 -0.138 0.000 1.062 253 D HN 0.429 nan 8.370 nan 0.000 0.524 254 K N 1.750 122.163 120.400 0.021 0.000 2.409 254 K HA 0.380 4.717 4.320 0.029 0.000 0.252 254 K C 0.034 176.819 176.600 0.308 0.000 1.036 254 K CA -0.964 55.418 56.287 0.157 0.000 0.871 254 K CB 0.757 33.306 32.500 0.081 0.000 1.374 254 K HN 0.151 nan 8.250 nan 0.000 0.459 255 D N -0.020 120.561 120.400 0.301 0.000 2.393 255 D HA 0.340 4.998 4.640 0.029 0.000 0.246 255 D C -0.245 175.985 176.300 -0.116 0.000 1.275 255 D CA -0.593 53.330 54.000 -0.128 0.000 0.979 255 D CB 0.696 41.164 40.800 -0.552 0.000 1.101 255 D HN 0.432 nan 8.370 nan 0.000 0.505 256 V N -3.632 116.169 119.914 -0.187 0.000 2.716 256 V HA 0.344 4.481 4.120 0.029 0.000 0.284 256 V C 0.302 176.311 176.094 -0.143 0.000 1.129 256 V CA -1.112 61.124 62.300 -0.106 0.000 0.926 256 V CB 0.969 32.788 31.823 -0.006 0.000 1.051 256 V HN 0.566 nan 8.190 nan 0.000 0.458 257 R N 3.211 123.616 120.500 -0.158 0.000 1.419 257 R HA 0.244 4.601 4.340 0.029 0.000 0.062 257 R C -1.123 175.103 176.300 -0.124 0.000 0.448 257 R CA 0.484 56.474 56.100 -0.184 0.000 2.080 257 R CB -0.580 29.625 30.300 -0.159 0.000 0.473 257 R HN 0.506 nan 8.270 nan 0.000 0.770 258 P HA -0.168 nan 4.420 nan 0.000 0.213 258 P C -0.411 176.922 177.300 0.054 0.000 1.176 258 P CA 1.422 64.491 63.100 -0.051 0.000 0.919 258 P CB -0.375 31.309 31.700 -0.026 0.000 0.791 259 A N -1.841 121.011 122.820 0.052 0.000 2.494 259 A HA -0.135 4.203 4.320 0.029 0.000 0.291 259 A C 0.533 178.245 177.584 0.214 0.000 0.951 259 A CA 0.806 52.896 52.037 0.089 0.000 1.099 259 A CB -1.472 17.552 19.000 0.041 0.000 0.783 259 A HN 0.240 nan 8.150 nan 0.000 0.433 260 F N 1.447 121.379 119.950 -0.030 0.000 1.806 260 F HA 0.424 4.968 4.527 0.027 0.000 0.245 260 F C 1.722 177.514 175.800 -0.014 0.000 1.158 260 F CA 0.832 58.816 58.000 -0.027 0.000 1.289 260 F CB -0.088 38.893 39.000 -0.032 0.000 1.718 260 F HN 0.551 nan 8.300 nan 0.000 0.480 261 G N 0.377 109.223 108.800 0.078 0.000 3.528 261 G HA2 0.208 4.185 3.960 0.029 0.000 0.266 261 G HA3 0.208 4.185 3.960 0.029 0.000 0.266 261 G C -0.370 174.550 174.900 0.033 0.000 1.004 261 G CA 0.178 45.272 45.100 -0.010 0.000 0.853 261 G HN 0.149 nan 8.290 nan 0.000 0.501 262 T N 1.120 115.710 114.554 0.060 0.000 2.891 262 T HA 0.067 4.434 4.350 0.029 0.000 0.296 262 T C 1.089 175.804 174.700 0.026 0.000 1.025 262 T CA 1.063 63.191 62.100 0.046 0.000 1.149 262 T CB 0.955 69.849 68.868 0.044 0.000 1.007 262 T HN 0.458 nan 8.240 nan 0.000 0.528 263 Q N 0.516 120.331 119.800 0.025 0.000 2.169 263 Q HA -0.263 4.095 4.340 0.029 0.000 0.193 263 Q C 0.730 176.736 176.000 0.011 0.000 0.674 263 Q CA 2.391 58.204 55.803 0.017 0.000 1.468 263 Q CB -1.233 27.513 28.738 0.013 0.000 1.784 263 Q HN 1.090 nan 8.270 nan 0.000 0.697 264 G N -3.372 105.432 108.800 0.007 0.000 3.341 264 G HA2 0.461 4.438 3.960 0.029 0.000 0.186 264 G HA3 0.461 4.438 3.960 0.029 0.000 0.186 264 G C 1.019 175.904 174.900 -0.025 0.000 1.430 264 G CA 0.264 45.358 45.100 -0.010 0.000 0.961 264 G HN 0.754 nan 8.290 nan 0.000 0.767 265 G N 1.023 109.787 108.800 -0.060 0.000 3.898 265 G HA2 -0.491 3.486 3.960 0.029 0.000 0.267 265 G HA3 -0.491 3.486 3.960 0.029 0.000 0.267 265 G C 0.888 175.735 174.900 -0.087 0.000 0.909 265 G CA 1.809 46.843 45.100 -0.110 0.000 0.790 265 G HN 1.578 nan 8.290 nan 0.000 1.411 266 N N -0.034 118.645 118.700 -0.034 0.000 2.805 266 N HA -0.184 4.574 4.740 0.029 0.000 0.280 266 N C 0.541 176.077 175.510 0.043 0.000 0.982 266 N CA 0.883 53.967 53.050 0.056 0.000 0.846 266 N CB -0.369 38.181 38.487 0.104 0.000 0.932 266 N HN 0.523 nan 8.380 nan 0.000 0.583 267 T N -0.836 113.573 114.554 -0.242 0.000 3.312 267 T HA -0.013 4.354 4.350 0.029 0.000 0.266 267 T C -0.289 173.823 174.700 -0.980 0.000 0.849 267 T CA -0.166 61.392 62.100 -0.904 0.000 0.897 267 T CB 0.106 68.625 68.868 -0.581 0.000 1.251 267 T HN 0.594 nan 8.240 nan 0.000 0.564 268 R N 4.235 124.492 120.500 -0.405 0.000 2.584 268 R HA 0.211 4.568 4.340 0.029 0.000 0.315 268 R C -0.900 175.374 176.300 -0.043 0.000 0.863 268 R CA 0.732 56.791 56.100 -0.068 0.000 1.139 268 R CB -0.734 29.659 30.300 0.156 0.000 0.880 268 R HN 0.420 nan 8.270 nan 0.000 0.413 269 D N 1.737 122.173 120.400 0.060 0.000 2.521 269 D HA 0.165 4.823 4.640 0.029 0.000 0.195 269 D C -1.183 175.217 176.300 0.166 0.000 1.286 269 D CA -0.582 53.479 54.000 0.103 0.000 0.854 269 D CB 0.840 41.690 40.800 0.083 0.000 1.723 269 D HN 0.657 nan 8.370 nan 0.000 0.550 270 A N 2.055 124.988 122.820 0.188 0.000 2.484 270 A HA 0.429 4.766 4.320 0.029 0.000 0.268 270 A C 1.026 178.660 177.584 0.083 0.000 1.114 270 A CA -0.281 51.853 52.037 0.160 0.000 0.780 270 A CB 0.402 19.462 19.000 0.101 0.000 1.061 270 A HN 0.519 nan 8.150 nan 0.000 0.505 271 V N 4.696 124.634 119.914 0.040 0.000 3.621 271 V HA -0.065 4.072 4.120 0.029 0.000 0.285 271 V C 2.010 178.011 176.094 -0.155 0.000 1.346 271 V CA 0.747 63.004 62.300 -0.072 0.000 1.104 271 V CB -1.163 30.579 31.823 -0.135 0.000 0.913 271 V HN 1.011 nan 8.190 nan 0.000 0.432 272 I N -0.301 120.286 120.570 0.029 0.000 2.450 272 I HA -0.278 3.909 4.170 0.029 0.000 0.260 272 I C 1.520 177.755 176.117 0.196 0.000 1.145 272 I CA 1.584 63.005 61.300 0.202 0.000 1.413 272 I CB -0.280 37.846 38.000 0.210 0.000 1.090 272 I HN 0.163 nan 8.210 nan 0.000 0.445 273 R N 2.086 122.600 120.500 0.023 0.000 3.572 273 R HA 0.156 4.513 4.340 0.029 0.000 0.186 273 R C -0.757 175.555 176.300 0.020 0.000 1.727 273 R CA -0.170 55.961 56.100 0.052 0.000 1.267 273 R CB -0.508 29.803 30.300 0.019 0.000 1.318 273 R HN 0.237 nan 8.270 nan 0.000 0.718 274 F N 1.427 121.425 119.950 0.080 0.000 2.382 274 F HA 0.198 4.736 4.527 0.018 0.000 0.331 274 F C -0.845 175.013 175.800 0.096 0.000 1.121 274 F CA -2.055 56.000 58.000 0.090 0.000 1.183 274 F CB -0.039 39.036 39.000 0.124 0.000 1.207 274 F HN 0.217 nan 8.300 nan 0.000 0.555 275 P HA -0.227 nan 4.420 nan 0.000 0.224 275 P C 0.234 177.639 177.300 0.175 0.000 0.980 275 P CA 2.052 65.258 63.100 0.178 0.000 1.028 275 P CB 0.225 32.022 31.700 0.162 0.000 0.617 276 K N -3.365 117.147 120.400 0.187 0.000 2.600 276 K HA 0.126 4.463 4.320 0.029 0.000 0.210 276 K C -0.983 175.731 176.600 0.190 0.000 1.650 276 K CA 0.200 56.556 56.287 0.115 0.000 1.024 276 K CB 0.469 33.000 32.500 0.053 0.000 1.370 276 K HN 0.288 nan 8.250 nan 0.000 0.619 277 D N 0.373 120.949 120.400 0.293 0.000 2.621 277 D HA 0.338 4.995 4.640 0.029 0.000 0.274 277 D C -0.534 175.828 176.300 0.103 0.000 1.215 277 D CA -0.262 53.905 54.000 0.277 0.000 0.810 277 D CB 0.868 41.748 40.800 0.132 0.000 1.248 277 D HN -0.138 nan 8.370 nan 0.000 0.517 278 S N -1.058 114.559 115.700 -0.138 0.000 2.815 278 S HA 0.540 5.027 4.470 0.029 0.000 0.296 278 S C 1.041 175.169 174.600 -0.785 0.000 1.224 278 S CA -0.438 57.571 58.200 -0.318 0.000 0.938 278 S CB 0.687 63.861 63.200 -0.042 0.000 1.285 278 S HN 0.274 nan 8.310 nan 0.000 0.549 279 G N 2.500 111.004 108.800 -0.492 0.000 2.959 279 G HA2 0.009 3.986 3.960 0.029 0.000 0.203 279 G HA3 0.009 3.986 3.960 0.029 0.000 0.203 279 G C 0.462 174.822 174.900 -0.899 0.000 1.176 279 G CA 0.173 44.927 45.100 -0.577 0.000 0.860 279 G HN 0.717 nan 8.290 nan 0.000 0.507 280 H N -0.996 117.721 119.070 -0.589 0.000 3.134 280 H HA 0.149 4.723 4.556 0.030 0.000 0.326 280 H C -0.240 174.828 175.328 -0.433 0.000 1.017 280 H CA 0.144 55.843 56.048 -0.582 0.000 1.359 280 H CB 0.382 30.092 29.762 -0.086 0.000 1.300 280 H HN 0.151 nan 8.280 nan 0.000 0.596 281 N N -0.331 118.306 118.700 -0.105 0.000 4.455 281 N HA 0.196 4.954 4.740 0.029 0.000 0.204 281 N C -1.376 174.272 175.510 0.229 0.000 1.182 281 N CA 0.050 53.125 53.050 0.041 0.000 0.916 281 N CB 0.800 39.249 38.487 -0.064 0.000 1.543 281 N HN 0.868 nan 8.380 nan 0.000 0.536 282 A N 0.929 123.849 122.820 0.166 0.000 2.897 282 A HA 0.390 4.727 4.320 0.029 0.000 0.287 282 A C 0.266 177.964 177.584 0.191 0.000 1.748 282 A CA -0.054 52.085 52.037 0.169 0.000 1.397 282 A CB -1.273 17.788 19.000 0.102 0.000 1.049 282 A HN 0.631 nan 8.150 nan 0.000 0.592 283 V N 0.345 120.419 119.914 0.267 0.000 2.483 283 V HA 0.622 4.759 4.120 0.029 0.000 0.295 283 V C -0.601 175.622 176.094 0.216 0.000 1.035 283 V CA -0.966 61.477 62.300 0.238 0.000 0.896 283 V CB 1.214 33.216 31.823 0.297 0.000 0.986 283 V HN 0.576 nan 8.190 nan 0.000 0.447 284 Y N 5.232 125.558 120.300 0.043 0.000 2.717 284 Y HA 0.674 5.238 4.550 0.022 0.000 0.329 284 Y C -0.357 175.523 175.900 -0.033 0.000 1.017 284 Y CA -1.156 56.941 58.100 -0.005 0.000 1.275 284 Y CB 1.067 39.518 38.460 -0.015 0.000 1.109 284 Y HN 0.789 nan 8.280 nan 0.000 0.511 285 V N 5.409 125.128 119.914 -0.325 0.000 2.509 285 V HA 0.687 4.824 4.120 0.029 0.000 0.284 285 V C -0.716 174.963 176.094 -0.692 0.000 1.047 285 V CA -0.049 61.982 62.300 -0.448 0.000 0.952 285 V CB 1.438 33.126 31.823 -0.224 0.000 0.988 285 V HN 0.803 nan 8.190 nan 0.000 0.469 286 S N 4.825 120.135 115.700 -0.650 0.000 2.672 286 S HA 0.573 5.060 4.470 0.029 0.000 0.291 286 S C -0.905 173.481 174.600 -0.356 0.000 1.145 286 S CA -0.519 57.340 58.200 -0.568 0.000 1.013 286 S CB 1.754 64.607 63.200 -0.578 0.000 1.017 286 S HN 0.671 nan 8.310 nan 0.000 0.487 287 V N 3.452 123.181 119.914 -0.308 0.000 2.347 287 V HA 0.652 4.789 4.120 0.029 0.000 0.280 287 V C 0.220 176.234 176.094 -0.134 0.000 1.021 287 V CA -0.620 61.569 62.300 -0.186 0.000 0.847 287 V CB 1.059 32.804 31.823 -0.129 0.000 0.990 287 V HN 0.931 nan 8.190 nan 0.000 0.444 288 S N 2.689 118.325 115.700 -0.106 0.000 2.532 288 S HA 0.609 5.097 4.470 0.029 0.000 0.301 288 S C -0.910 173.662 174.600 -0.047 0.000 1.083 288 S CA -0.990 57.165 58.200 -0.074 0.000 1.025 288 S CB 1.991 65.145 63.200 -0.077 0.000 1.056 288 S HN 0.614 nan 8.310 nan 0.000 0.494 289 D N 1.590 121.973 120.400 -0.028 0.000 2.264 289 D HA 0.154 4.811 4.640 0.029 0.000 0.250 289 D C -0.253 176.038 176.300 -0.015 0.000 1.113 289 D CA -0.329 53.661 54.000 -0.017 0.000 0.871 289 D CB 1.837 42.633 40.800 -0.005 0.000 1.167 289 D HN 0.415 nan 8.370 nan 0.000 0.447 290 V N 5.235 125.140 119.914 -0.015 0.000 2.359 290 V HA 0.003 4.140 4.120 0.029 0.000 0.248 290 V C 0.571 176.661 176.094 -0.006 0.000 1.091 290 V CA -0.151 62.142 62.300 -0.012 0.000 1.103 290 V CB -0.892 30.924 31.823 -0.013 0.000 1.176 290 V HN 0.400 nan 8.190 nan 0.000 0.488 291 L N 5.290 126.510 121.223 -0.004 0.000 2.517 291 L HA 0.061 4.418 4.340 0.029 0.000 0.294 291 L C 0.991 177.861 176.870 -0.001 0.000 1.264 291 L CA 0.848 55.687 54.840 -0.001 0.000 0.839 291 L CB 0.668 42.727 42.059 0.000 0.000 1.098 291 L HN 0.792 nan 8.230 nan 0.000 0.525 292 S N 1.780 117.480 115.700 0.001 0.000 2.690 292 S HA 0.373 4.861 4.470 0.029 0.000 0.291 292 S C -1.821 172.779 174.600 0.001 0.000 1.138 292 S CA -1.389 56.811 58.200 0.001 0.000 1.013 292 S CB 1.791 64.992 63.200 0.001 0.000 1.053 292 S HN 0.367 nan 8.310 nan 0.000 0.539 293 P HA -0.155 nan 4.420 nan 0.000 0.216 293 P C 0.745 178.047 177.300 0.002 0.000 1.157 293 P CA 1.557 64.658 63.100 0.001 0.000 0.880 293 P CB 0.009 31.710 31.700 0.001 0.000 0.791 294 D N -0.784 119.617 120.400 0.002 0.000 2.077 294 D HA -0.168 4.489 4.640 0.029 0.000 0.193 294 D C 2.089 178.391 176.300 0.003 0.000 0.989 294 D CA 1.210 55.212 54.000 0.003 0.000 0.831 294 D CB -0.811 39.991 40.800 0.003 0.000 0.979 294 D HN 0.290 nan 8.370 nan 0.000 0.449 295 Q N 0.527 120.329 119.800 0.004 0.000 2.173 295 Q HA -0.155 4.202 4.340 0.029 0.000 0.208 295 Q C 2.457 178.460 176.000 0.004 0.000 0.989 295 Q CA 1.199 57.004 55.803 0.004 0.000 0.872 295 Q CB -0.210 28.530 28.738 0.004 0.000 0.909 295 Q HN 0.172 nan 8.270 nan 0.000 0.420 296 V N 1.295 121.211 119.914 0.003 0.000 2.255 296 V HA -0.316 3.821 4.120 0.029 0.000 0.247 296 V C 2.300 178.396 176.094 0.003 0.000 1.051 296 V CA 2.195 64.497 62.300 0.003 0.000 1.018 296 V CB -0.716 31.109 31.823 0.002 0.000 0.641 296 V HN 0.352 nan 8.190 nan 0.000 0.445 297 K N -0.025 120.377 120.400 0.003 0.000 2.009 297 K HA -0.260 4.077 4.320 0.029 0.000 0.210 297 K C 2.250 178.853 176.600 0.004 0.000 1.049 297 K CA 1.839 58.128 56.287 0.003 0.000 0.929 297 K CB -0.308 32.195 32.500 0.003 0.000 0.714 297 K HN 0.417 nan 8.250 nan 0.000 0.440 298 Q N -0.030 119.772 119.800 0.005 0.000 2.576 298 Q HA -0.159 4.198 4.340 0.029 0.000 0.218 298 Q C 1.359 177.363 176.000 0.007 0.000 0.983 298 Q CA 0.911 56.718 55.803 0.006 0.000 0.920 298 Q CB 0.251 28.993 28.738 0.006 0.000 0.973 298 Q HN 0.200 nan 8.270 nan 0.000 0.528 299 R N -1.200 119.303 120.500 0.006 0.000 2.197 299 R HA 0.084 4.441 4.340 0.029 0.000 0.188 299 R C 1.927 178.229 176.300 0.003 0.000 1.015 299 R CA 0.077 56.180 56.100 0.006 0.000 1.132 299 R CB -0.197 30.107 30.300 0.006 0.000 1.134 299 R HN 0.169 nan 8.270 nan 0.000 0.560 300 Q N 1.434 121.235 119.800 0.002 0.000 2.061 300 Q HA -0.160 4.197 4.340 0.029 0.000 0.204 300 Q C 1.231 177.231 176.000 0.001 0.000 0.984 300 Q CA 1.704 57.506 55.803 -0.000 0.000 0.846 300 Q CB -0.198 28.540 28.738 0.000 0.000 0.902 300 Q HN 0.255 nan 8.270 nan 0.000 0.421 301 D N 0.266 120.668 120.400 0.003 0.000 2.160 301 D HA -0.227 4.430 4.640 0.029 0.000 0.189 301 D C 1.843 178.147 176.300 0.006 0.000 1.003 301 D CA 1.806 55.809 54.000 0.006 0.000 0.846 301 D CB -0.185 40.619 40.800 0.007 0.000 0.949 301 D HN 0.295 nan 8.370 nan 0.000 0.446 302 E N 1.009 121.213 120.200 0.006 0.000 2.058 302 E HA -0.233 4.134 4.350 0.029 0.000 0.194 302 E C 1.869 178.471 176.600 0.003 0.000 0.997 302 E CA 1.714 58.118 56.400 0.007 0.000 0.801 302 E CB -0.276 29.428 29.700 0.008 0.000 0.746 302 E HN 0.082 nan 8.360 nan 0.000 0.450 303 E N 0.258 120.456 120.200 -0.003 0.000 2.086 303 E HA -0.240 4.127 4.350 0.029 0.000 0.200 303 E C 1.748 178.341 176.600 -0.013 0.000 1.012 303 E CA 2.057 58.448 56.400 -0.015 0.000 0.812 303 E CB -0.473 29.216 29.700 -0.018 0.000 0.743 303 E HN 0.376 nan 8.360 nan 0.000 0.453 304 N N -0.433 118.265 118.700 -0.003 0.000 2.166 304 N HA -0.125 4.633 4.740 0.029 0.000 0.186 304 N C 1.651 177.170 175.510 0.016 0.000 1.019 304 N CA 1.216 54.269 53.050 0.005 0.000 0.856 304 N CB -0.175 38.316 38.487 0.007 0.000 0.993 304 N HN 0.085 nan 8.380 nan 0.000 0.426 305 R N 0.930 121.440 120.500 0.017 0.000 2.103 305 R HA -0.038 4.319 4.340 0.029 0.000 0.234 305 R C 1.882 178.206 176.300 0.039 0.000 1.132 305 R CA 1.410 57.525 56.100 0.026 0.000 0.925 305 R CB 0.026 30.339 30.300 0.022 0.000 0.842 305 R HN 0.178 nan 8.270 nan 0.000 0.430 306 R N 0.172 120.692 120.500 0.033 0.000 2.096 306 R HA -0.173 4.184 4.340 0.029 0.000 0.235 306 R C 2.298 178.642 176.300 0.073 0.000 1.127 306 R CA 1.499 57.629 56.100 0.051 0.000 0.968 306 R CB -0.457 29.856 30.300 0.021 0.000 0.861 306 R HN 0.338 nan 8.270 nan 0.000 0.440 307 Q N 1.549 121.367 119.800 0.030 0.000 2.030 307 Q HA -0.245 4.112 4.340 0.029 0.000 0.204 307 Q C 2.106 178.171 176.000 0.109 0.000 0.986 307 Q CA 2.270 58.093 55.803 0.033 0.000 0.843 307 Q CB -0.320 28.415 28.738 -0.005 0.000 0.904 307 Q HN 0.318 nan 8.270 nan 0.000 0.420 308 Q N 0.210 120.059 119.800 0.082 0.000 2.077 308 Q HA -0.253 4.104 4.340 0.029 0.000 0.206 308 Q C 1.956 178.024 176.000 0.114 0.000 0.989 308 Q CA 2.297 58.152 55.803 0.087 0.000 0.853 308 Q CB -0.338 28.435 28.738 0.058 0.000 0.907 308 Q HN 0.593 nan 8.270 nan 0.000 0.418 309 E N -0.525 119.747 120.200 0.119 0.000 2.005 309 E HA -0.221 4.146 4.350 0.029 0.000 0.198 309 E C 1.619 178.328 176.600 0.181 0.000 1.010 309 E CA 1.292 57.764 56.400 0.120 0.000 0.825 309 E CB -0.639 29.127 29.700 0.110 0.000 0.769 309 E HN 0.666 nan 8.360 nan 0.000 0.456 310 W N 2.324 123.659 121.300 0.060 0.000 2.305 310 W HA -0.267 4.410 4.660 0.029 0.000 0.308 310 W C 1.386 178.013 176.519 0.181 0.000 1.226 310 W CA 1.951 59.382 57.345 0.142 0.000 1.253 310 W CB -0.574 28.919 29.460 0.055 0.000 1.146 310 W HN 0.204 nan 8.180 nan 0.000 0.507 311 D N 0.384 121.027 120.400 0.404 0.000 2.126 311 D HA -0.214 4.443 4.640 0.029 0.000 0.190 311 D C 2.347 178.732 176.300 0.142 0.000 1.001 311 D CA 2.523 56.688 54.000 0.276 0.000 0.841 311 D CB -0.855 40.054 40.800 0.183 0.000 0.949 311 D HN 0.213 nan 8.370 nan 0.000 0.446 312 A N 0.693 123.566 122.820 0.089 0.000 1.883 312 A HA -0.199 4.138 4.320 0.029 0.000 0.217 312 A C 2.389 179.944 177.584 -0.048 0.000 1.186 312 A CA 3.097 55.149 52.037 0.025 0.000 0.624 312 A CB -1.162 17.849 19.000 0.019 0.000 0.822 312 A HN 0.421 nan 8.150 nan 0.000 0.444 313 T N -2.972 111.506 114.554 -0.126 0.000 2.881 313 T HA -0.142 4.225 4.350 0.029 0.000 0.270 313 T C 0.900 175.285 174.700 -0.523 0.000 1.068 313 T CA 1.469 63.357 62.100 -0.353 0.000 1.131 313 T CB -0.530 68.014 68.868 -0.540 0.000 0.871 313 T HN 0.624 nan 8.240 nan 0.000 0.479 314 H N 1.112 120.013 119.070 -0.282 0.000 2.412 314 H HA 0.266 4.840 4.556 0.029 0.000 0.239 314 H C -2.005 173.298 175.328 -0.042 0.000 1.388 314 H CA -1.785 54.135 56.048 -0.213 0.000 1.148 314 H CB 0.913 30.466 29.762 -0.347 0.000 1.637 314 H HN 0.346 nan 8.280 nan 0.000 0.542 315 P HA -0.191 nan 4.420 nan 0.000 0.218 315 P C 2.070 179.414 177.300 0.074 0.000 1.148 315 P CA 0.981 64.118 63.100 0.060 0.000 0.822 315 P CB 0.084 31.802 31.700 0.029 0.000 0.784 316 V N -1.483 118.472 119.914 0.069 0.000 2.613 316 V HA -0.259 3.878 4.120 0.029 0.000 0.259 316 V C 1.949 178.096 176.094 0.088 0.000 1.099 316 V CA 2.520 64.863 62.300 0.072 0.000 1.115 316 V CB -0.947 30.922 31.823 0.077 0.000 0.686 316 V HN 0.197 nan 8.190 nan 0.000 0.481 317 E N 0.053 120.324 120.200 0.119 0.000 2.564 317 E HA 0.162 4.529 4.350 0.029 0.000 0.203 317 E C 2.102 178.777 176.600 0.124 0.000 0.867 317 E CA 0.812 57.285 56.400 0.122 0.000 1.250 317 E CB 0.332 30.125 29.700 0.155 0.000 1.215 317 E HN 0.507 nan 8.360 nan 0.000 0.566 318 A N 2.257 125.167 122.820 0.150 0.000 1.954 318 A HA -0.264 4.073 4.320 0.029 0.000 0.222 318 A C 2.448 180.100 177.584 0.112 0.000 1.199 318 A CA 3.009 55.130 52.037 0.140 0.000 0.657 318 A CB -1.090 17.996 19.000 0.144 0.000 0.823 318 A HN 0.412 nan 8.150 nan 0.000 0.463 319 A N -0.713 122.166 122.820 0.099 0.000 1.948 319 A HA -0.200 4.137 4.320 0.029 0.000 0.220 319 A C 1.971 179.630 177.584 0.124 0.000 1.177 319 A CA 2.350 54.446 52.037 0.098 0.000 0.636 319 A CB -0.478 18.571 19.000 0.081 0.000 0.815 319 A HN 0.599 nan 8.150 nan 0.000 0.449 320 E N 0.132 120.395 120.200 0.106 0.000 2.106 320 E HA -0.164 4.203 4.350 0.029 0.000 0.192 320 E C 2.053 178.745 176.600 0.154 0.000 0.984 320 E CA 1.417 57.883 56.400 0.110 0.000 0.806 320 E CB -0.310 29.424 29.700 0.057 0.000 0.750 320 E HN 0.565 nan 8.360 nan 0.000 0.458 321 R N -0.348 120.226 120.500 0.123 0.000 2.285 321 R HA -0.015 4.343 4.340 0.029 0.000 0.213 321 R C 1.450 177.814 176.300 0.107 0.000 1.068 321 R CA 1.233 57.397 56.100 0.107 0.000 1.004 321 R CB -0.135 30.220 30.300 0.091 0.000 0.873 321 R HN 0.120 nan 8.270 nan 0.000 0.467 322 N N -1.263 117.511 118.700 0.124 0.000 2.409 322 N HA -0.099 4.659 4.740 0.029 0.000 0.174 322 N C 1.126 176.707 175.510 0.119 0.000 1.037 322 N CA 0.334 53.446 53.050 0.103 0.000 0.898 322 N CB 0.037 38.580 38.487 0.094 0.000 1.010 322 N HN 0.219 nan 8.380 nan 0.000 0.445 323 Y N 1.274 121.593 120.300 0.031 0.000 2.206 323 Y HA 0.107 4.674 4.550 0.028 0.000 0.292 323 Y C 1.914 177.828 175.900 0.023 0.000 1.123 323 Y CA 1.319 59.434 58.100 0.026 0.000 1.142 323 Y CB -0.109 38.368 38.460 0.028 0.000 1.006 323 Y HN -0.003 nan 8.280 nan 0.000 0.518 324 E N 0.498 120.882 120.200 0.306 0.000 2.209 324 E HA -0.238 4.130 4.350 0.029 0.000 0.196 324 E C 2.159 178.770 176.600 0.018 0.000 0.993 324 E CA 0.808 57.311 56.400 0.171 0.000 0.819 324 E CB -0.240 29.560 29.700 0.165 0.000 0.745 324 E HN 0.409 nan 8.360 nan 0.000 0.477 325 R N 0.203 120.711 120.500 0.012 0.000 2.189 325 R HA 0.012 4.369 4.340 0.029 0.000 0.218 325 R C 1.720 177.981 176.300 -0.066 0.000 1.074 325 R CA 0.979 57.070 56.100 -0.015 0.000 0.991 325 R CB 0.096 30.401 30.300 0.009 0.000 0.883 325 R HN 0.080 nan 8.270 nan 0.000 0.457 326 A N 0.392 123.129 122.820 -0.139 0.000 2.044 326 A HA -0.012 4.325 4.320 0.029 0.000 0.213 326 A C 2.078 179.516 177.584 -0.243 0.000 1.169 326 A CA 0.367 52.293 52.037 -0.185 0.000 0.724 326 A CB -0.217 18.651 19.000 -0.220 0.000 0.840 326 A HN 0.299 nan 8.150 nan 0.000 0.463 327 R N 0.393 120.693 120.500 -0.333 0.000 2.075 327 R HA -0.079 4.278 4.340 0.029 0.000 0.230 327 R C 2.102 178.329 176.300 -0.120 0.000 1.140 327 R CA 1.915 57.855 56.100 -0.266 0.000 0.928 327 R CB -0.548 29.629 30.300 -0.205 0.000 0.834 327 R HN 0.301 nan 8.270 nan 0.000 0.429 328 A N 0.117 122.891 122.820 -0.076 0.000 2.121 328 A HA -0.132 4.206 4.320 0.029 0.000 0.218 328 A C 1.947 179.504 177.584 -0.045 0.000 1.154 328 A CA 1.518 53.529 52.037 -0.043 0.000 0.679 328 A CB -0.450 18.536 19.000 -0.024 0.000 0.795 328 A HN 0.593 nan 8.150 nan 0.000 0.458 329 E N 0.021 120.184 120.200 -0.061 0.000 2.077 329 E HA -0.167 4.200 4.350 0.029 0.000 0.193 329 E C 1.845 178.417 176.600 -0.046 0.000 0.989 329 E CA 1.449 57.819 56.400 -0.050 0.000 0.800 329 E CB -0.280 29.385 29.700 -0.058 0.000 0.746 329 E HN 0.616 nan 8.360 nan 0.000 0.452 330 L N -0.038 121.149 121.223 -0.060 0.000 2.131 330 L HA -0.042 4.315 4.340 0.029 0.000 0.206 330 L C 2.007 178.855 176.870 -0.036 0.000 1.087 330 L CA 1.352 56.163 54.840 -0.048 0.000 0.767 330 L CB -0.322 41.702 42.059 -0.059 0.000 0.917 330 L HN 0.116 nan 8.230 nan 0.000 0.441 331 N N -0.140 118.537 118.700 -0.037 0.000 2.137 331 N HA -0.298 4.459 4.740 0.029 0.000 0.190 331 N C 1.863 177.361 175.510 -0.020 0.000 1.017 331 N CA 1.782 54.818 53.050 -0.024 0.000 0.859 331 N CB -0.169 38.305 38.487 -0.022 0.000 1.002 331 N HN 0.525 nan 8.380 nan 0.000 0.428 332 Q N 0.312 120.099 119.800 -0.022 0.000 1.942 332 Q HA -0.122 4.235 4.340 0.029 0.000 0.203 332 Q C 1.846 177.836 176.000 -0.016 0.000 0.987 332 Q CA 1.871 57.663 55.803 -0.018 0.000 0.844 332 Q CB -0.526 28.201 28.738 -0.019 0.000 0.911 332 Q HN 0.366 nan 8.270 nan 0.000 0.423 333 A N 0.759 123.568 122.820 -0.019 0.000 2.148 333 A HA -0.245 4.092 4.320 0.029 0.000 0.222 333 A C 1.616 179.191 177.584 -0.014 0.000 1.161 333 A CA 1.834 53.861 52.037 -0.017 0.000 0.662 333 A CB -0.808 18.181 19.000 -0.019 0.000 0.799 333 A HN 0.676 nan 8.150 nan 0.000 0.466 334 N N -0.654 118.038 118.700 -0.014 0.000 2.182 334 N HA -0.083 4.674 4.740 0.029 0.000 0.186 334 N C 1.694 177.198 175.510 -0.010 0.000 1.036 334 N CA 0.993 54.036 53.050 -0.012 0.000 0.850 334 N CB -0.196 38.284 38.487 -0.011 0.000 1.010 334 N HN 0.677 nan 8.380 nan 0.000 0.432 335 E N 1.368 121.562 120.200 -0.010 0.000 2.273 335 E HA -0.237 4.130 4.350 0.029 0.000 0.198 335 E C 1.028 177.623 176.600 -0.008 0.000 1.002 335 E CA 1.401 57.797 56.400 -0.008 0.000 0.828 335 E CB -0.115 29.581 29.700 -0.008 0.000 0.747 335 E HN 0.291 nan 8.360 nan 0.000 0.491 336 D N 0.050 120.444 120.400 -0.010 0.000 2.113 336 D HA -0.113 4.544 4.640 0.029 0.000 0.206 336 D C 1.980 178.274 176.300 -0.010 0.000 0.979 336 D CA 1.537 55.531 54.000 -0.010 0.000 0.862 336 D CB -0.380 40.414 40.800 -0.011 0.000 1.013 336 D HN 0.158 nan 8.370 nan 0.000 0.455 337 V N 1.116 121.024 119.914 -0.010 0.000 2.511 337 V HA -0.313 3.824 4.120 0.029 0.000 0.257 337 V C 2.040 178.128 176.094 -0.009 0.000 1.088 337 V CA 2.478 64.772 62.300 -0.010 0.000 1.098 337 V CB -0.498 31.319 31.823 -0.010 0.000 0.674 337 V HN 0.278 nan 8.190 nan 0.000 0.470 338 A N -0.169 122.646 122.820 -0.008 0.000 1.831 338 A HA -0.033 4.304 4.320 0.029 0.000 0.213 338 A C 2.185 179.764 177.584 -0.007 0.000 1.223 338 A CA 1.059 53.092 52.037 -0.007 0.000 0.604 338 A CB -0.673 18.323 19.000 -0.006 0.000 0.878 338 A HN 0.413 nan 8.150 nan 0.000 0.450 339 R N 0.646 121.142 120.500 -0.007 0.000 2.316 339 R HA -0.103 4.255 4.340 0.029 0.000 0.232 339 R C 1.540 177.835 176.300 -0.008 0.000 1.137 339 R CA 0.988 57.084 56.100 -0.007 0.000 1.012 339 R CB -0.934 29.362 30.300 -0.007 0.000 0.859 339 R HN 0.654 nan 8.270 nan 0.000 0.474 340 N N 0.270 118.964 118.700 -0.010 0.000 2.349 340 N HA -0.050 4.707 4.740 0.029 0.000 0.180 340 N C 1.433 176.936 175.510 -0.013 0.000 1.024 340 N CA 0.308 53.351 53.050 -0.012 0.000 0.869 340 N CB 0.243 38.722 38.487 -0.012 0.000 1.022 340 N HN 0.271 nan 8.380 nan 0.000 0.433 341 Q N 0.916 120.709 119.800 -0.012 0.000 2.217 341 Q HA -0.215 4.142 4.340 0.029 0.000 0.209 341 Q C 1.649 177.642 176.000 -0.011 0.000 0.988 341 Q CA 1.372 57.168 55.803 -0.012 0.000 0.878 341 Q CB -0.083 28.649 28.738 -0.010 0.000 0.909 341 Q HN 0.480 nan 8.270 nan 0.000 0.424 342 E N 0.808 121.002 120.200 -0.009 0.000 2.047 342 E HA -0.236 4.131 4.350 0.029 0.000 0.191 342 E C 2.071 178.666 176.600 -0.008 0.000 0.987 342 E CA 1.066 57.462 56.400 -0.007 0.000 0.799 342 E CB 0.037 29.734 29.700 -0.006 0.000 0.752 342 E HN 0.211 nan 8.360 nan 0.000 0.449 343 R N 0.834 121.328 120.500 -0.010 0.000 2.073 343 R HA -0.193 4.164 4.340 0.029 0.000 0.234 343 R C 2.415 178.705 176.300 -0.016 0.000 1.134 343 R CA 2.028 58.120 56.100 -0.012 0.000 0.952 343 R CB -0.410 29.882 30.300 -0.013 0.000 0.850 343 R HN 0.173 nan 8.270 nan 0.000 0.433 344 Q N -0.196 119.592 119.800 -0.020 0.000 2.291 344 Q HA -0.144 4.213 4.340 0.029 0.000 0.206 344 Q C 1.589 177.575 176.000 -0.023 0.000 0.976 344 Q CA 1.314 57.100 55.803 -0.028 0.000 0.875 344 Q CB -0.040 28.680 28.738 -0.030 0.000 0.927 344 Q HN 0.543 nan 8.270 nan 0.000 0.450 345 A N 1.420 124.232 122.820 -0.014 0.000 1.824 345 A HA -0.167 4.170 4.320 0.029 0.000 0.215 345 A C 1.973 179.557 177.584 -0.000 0.000 1.244 345 A CA 1.524 53.557 52.037 -0.007 0.000 0.604 345 A CB -0.666 18.331 19.000 -0.004 0.000 0.900 345 A HN 0.301 nan 8.150 nan 0.000 0.455 346 K N 0.247 120.648 120.400 0.001 0.000 2.366 346 K HA -0.135 4.203 4.320 0.029 0.000 0.202 346 K C 1.666 178.272 176.600 0.010 0.000 1.045 346 K CA 1.563 57.854 56.287 0.006 0.000 0.934 346 K CB -0.459 32.043 32.500 0.003 0.000 0.746 346 K HN 0.431 nan 8.250 nan 0.000 0.470 347 A N -0.009 122.811 122.820 0.000 0.000 1.819 347 A HA -0.121 4.216 4.320 0.029 0.000 0.215 347 A C 2.146 179.741 177.584 0.018 0.000 1.226 347 A CA 1.555 53.590 52.037 -0.004 0.000 0.608 347 A CB -1.249 17.732 19.000 -0.033 0.000 0.877 347 A HN 0.170 nan 8.150 nan 0.000 0.452 348 V N 0.264 120.171 119.914 -0.011 0.000 2.794 348 V HA -0.250 3.887 4.120 0.029 0.000 0.260 348 V C 2.420 178.566 176.094 0.087 0.000 1.103 348 V CA 2.593 64.895 62.300 0.005 0.000 1.125 348 V CB -0.567 31.237 31.823 -0.032 0.000 0.702 348 V HN 0.669 nan 8.190 nan 0.000 0.494 349 Q N -0.325 119.512 119.800 0.061 0.000 2.020 349 Q HA -0.086 4.271 4.340 0.029 0.000 0.198 349 Q C 2.055 178.102 176.000 0.079 0.000 0.974 349 Q CA 2.185 58.025 55.803 0.062 0.000 0.829 349 Q CB -0.091 28.668 28.738 0.035 0.000 0.894 349 Q HN 0.603 nan 8.270 nan 0.000 0.433 350 V N 0.967 120.923 119.914 0.070 0.000 3.380 350 V HA -0.159 3.978 4.120 0.029 0.000 0.268 350 V C 1.729 177.874 176.094 0.085 0.000 1.168 350 V CA 0.943 63.279 62.300 0.059 0.000 1.156 350 V CB -0.991 30.852 31.823 0.033 0.000 0.785 350 V HN 0.317 nan 8.190 nan 0.000 0.487 351 Y N 2.360 122.649 120.300 -0.018 0.000 2.144 351 Y HA -0.130 4.437 4.550 0.029 0.000 0.279 351 Y C 2.498 178.446 175.900 0.079 0.000 1.099 351 Y CA 1.938 60.026 58.100 -0.021 0.000 1.087 351 Y CB -0.391 38.047 38.460 -0.036 0.000 1.007 351 Y HN 0.238 nan 8.280 nan 0.000 0.482 352 N N 0.373 119.242 118.700 0.281 0.000 2.111 352 N HA -0.241 4.516 4.740 0.029 0.000 0.197 352 N C 1.846 177.391 175.510 0.058 0.000 1.011 352 N CA 1.872 55.018 53.050 0.161 0.000 0.880 352 N CB -0.863 37.724 38.487 0.168 0.000 1.031 352 N HN 0.398 nan 8.380 nan 0.000 0.444 353 S N 1.051 116.785 115.700 0.057 0.000 2.361 353 S HA -0.041 4.447 4.470 0.029 0.000 0.214 353 S C 1.803 176.416 174.600 0.021 0.000 1.034 353 S CA 0.793 59.012 58.200 0.032 0.000 1.025 353 S CB -0.218 63.002 63.200 0.033 0.000 0.996 353 S HN 0.245 nan 8.310 nan 0.000 0.422 354 R N 1.758 122.272 120.500 0.024 0.000 2.170 354 R HA -0.074 4.283 4.340 0.029 0.000 0.242 354 R C 2.128 178.495 176.300 0.112 0.000 1.145 354 R CA 1.469 57.598 56.100 0.048 0.000 0.984 354 R CB -0.807 29.513 30.300 0.033 0.000 0.869 354 R HN 0.467 nan 8.270 nan 0.000 0.455 355 K N 0.609 121.056 120.400 0.079 0.000 1.973 355 K HA 0.011 4.348 4.320 0.029 0.000 0.210 355 K C 2.015 178.548 176.600 -0.113 0.000 1.045 355 K CA 2.065 58.361 56.287 0.015 0.000 0.937 355 K CB -0.508 31.934 32.500 -0.097 0.000 0.721 355 K HN -0.057 nan 8.250 nan 0.000 0.438 356 S N 0.558 116.223 115.700 -0.059 0.000 2.419 356 S HA -0.116 4.371 4.470 0.029 0.000 0.233 356 S C 1.759 176.328 174.600 -0.051 0.000 1.016 356 S CA 1.231 59.397 58.200 -0.057 0.000 0.974 356 S CB -0.323 62.862 63.200 -0.024 0.000 0.786 356 S HN 0.471 nan 8.310 nan 0.000 0.492 357 E N 0.377 120.559 120.200 -0.030 0.000 2.160 357 E HA -0.171 4.196 4.350 0.029 0.000 0.195 357 E C 1.882 178.459 176.600 -0.039 0.000 0.991 357 E CA 0.776 57.163 56.400 -0.022 0.000 0.810 357 E CB -0.052 29.647 29.700 -0.002 0.000 0.742 357 E HN 0.344 nan 8.360 nan 0.000 0.466 358 L N 0.928 122.111 121.223 -0.068 0.000 2.034 358 L HA -0.130 4.227 4.340 0.029 0.000 0.203 358 L C 1.668 178.468 176.870 -0.117 0.000 1.074 358 L CA 1.817 56.595 54.840 -0.103 0.000 0.748 358 L CB -0.382 41.560 42.059 -0.195 0.000 0.905 358 L HN 0.057 nan 8.230 nan 0.000 0.439 359 D N 0.107 120.419 120.400 -0.147 0.000 2.200 359 D HA -0.342 4.316 4.640 0.029 0.000 0.192 359 D C 1.976 178.231 176.300 -0.076 0.000 1.008 359 D CA 1.733 55.662 54.000 -0.119 0.000 0.872 359 D CB -0.037 40.699 40.800 -0.108 0.000 0.923 359 D HN 0.559 nan 8.370 nan 0.000 0.447 360 A N 1.604 124.386 122.820 -0.062 0.000 1.849 360 A HA -0.155 4.182 4.320 0.029 0.000 0.217 360 A C 2.488 180.046 177.584 -0.044 0.000 1.202 360 A CA 2.877 54.887 52.037 -0.044 0.000 0.629 360 A CB -1.056 17.922 19.000 -0.035 0.000 0.834 360 A HN 0.279 nan 8.150 nan 0.000 0.447 361 A N -0.204 122.588 122.820 -0.046 0.000 1.927 361 A HA -0.298 4.039 4.320 0.029 0.000 0.220 361 A C 1.957 179.515 177.584 -0.044 0.000 1.185 361 A CA 2.382 54.393 52.037 -0.042 0.000 0.639 361 A CB -0.873 18.102 19.000 -0.041 0.000 0.820 361 A HN 0.590 nan 8.150 nan 0.000 0.451 362 N N -0.359 118.308 118.700 -0.055 0.000 2.043 362 N HA -0.155 4.602 4.740 0.029 0.000 0.193 362 N C 1.697 177.183 175.510 -0.040 0.000 1.037 362 N CA 1.719 54.738 53.050 -0.051 0.000 0.851 362 N CB -0.375 38.072 38.487 -0.066 0.000 1.027 362 N HN 0.634 nan 8.380 nan 0.000 0.422 363 K N -0.004 120.372 120.400 -0.039 0.000 2.001 363 K HA -0.172 4.166 4.320 0.029 0.000 0.214 363 K C 1.961 178.545 176.600 -0.026 0.000 1.050 363 K CA 2.178 58.447 56.287 -0.030 0.000 0.934 363 K CB -0.417 32.066 32.500 -0.029 0.000 0.718 363 K HN 0.444 nan 8.250 nan 0.000 0.443 364 T N 0.414 114.951 114.554 -0.028 0.000 2.699 364 T HA -0.227 4.140 4.350 0.029 0.000 0.268 364 T C 1.912 176.596 174.700 -0.028 0.000 1.036 364 T CA 1.511 63.595 62.100 -0.027 0.000 1.147 364 T CB -0.490 68.361 68.868 -0.029 0.000 0.862 364 T HN 0.244 nan 8.240 nan 0.000 0.446 365 L N 1.764 122.969 121.223 -0.030 0.000 1.994 365 L HA 0.146 4.504 4.340 0.029 0.000 0.208 365 L C 2.935 179.792 176.870 -0.022 0.000 1.071 365 L CA 1.954 56.776 54.840 -0.029 0.000 0.745 365 L CB -1.222 40.818 42.059 -0.031 0.000 0.892 365 L HN 0.345 nan 8.230 nan 0.000 0.431 366 A N -0.226 122.582 122.820 -0.019 0.000 1.859 366 A HA -0.329 4.008 4.320 0.029 0.000 0.218 366 A C 1.989 179.571 177.584 -0.003 0.000 1.209 366 A CA 2.338 54.369 52.037 -0.010 0.000 0.639 366 A CB -1.311 17.682 19.000 -0.011 0.000 0.835 366 A HN 0.583 nan 8.150 nan 0.000 0.450 367 D N -0.144 120.253 120.400 -0.005 0.000 2.137 367 D HA -0.177 4.480 4.640 0.029 0.000 0.189 367 D C 2.233 178.534 176.300 0.001 0.000 0.998 367 D CA 2.062 56.064 54.000 0.003 0.000 0.839 367 D CB -0.838 39.961 40.800 -0.003 0.000 0.962 367 D HN 0.473 nan 8.370 nan 0.000 0.446 368 A N 0.410 123.220 122.820 -0.016 0.000 1.958 368 A HA -0.232 4.105 4.320 0.029 0.000 0.221 368 A C 2.417 179.988 177.584 -0.021 0.000 1.178 368 A CA 1.365 53.383 52.037 -0.031 0.000 0.642 368 A CB -0.802 18.170 19.000 -0.047 0.000 0.816 368 A HN 0.271 nan 8.150 nan 0.000 0.453 369 I N -0.821 119.745 120.570 -0.008 0.000 2.141 369 I HA -0.218 3.969 4.170 0.029 0.000 0.236 369 I C 2.951 179.092 176.117 0.038 0.000 1.071 369 I CA 1.028 62.332 61.300 0.007 0.000 1.345 369 I CB -0.447 37.556 38.000 0.006 0.000 1.066 369 I HN 0.345 nan 8.210 nan 0.000 0.406 370 A N -0.018 122.826 122.820 0.040 0.000 2.084 370 A HA -0.285 4.053 4.320 0.029 0.000 0.221 370 A C 2.209 179.850 177.584 0.094 0.000 1.161 370 A CA 2.007 54.078 52.037 0.058 0.000 0.653 370 A CB -0.714 18.310 19.000 0.041 0.000 0.802 370 A HN 0.580 nan 8.150 nan 0.000 0.457 371 E N -0.052 120.204 120.200 0.093 0.000 2.028 371 E HA -0.159 4.208 4.350 0.029 0.000 0.190 371 E C 1.937 178.682 176.600 0.242 0.000 0.984 371 E CA 1.172 57.667 56.400 0.158 0.000 0.800 371 E CB -0.273 29.470 29.700 0.071 0.000 0.758 371 E HN 0.706 nan 8.360 nan 0.000 0.448 372 I N 0.299 120.947 120.570 0.132 0.000 2.530 372 I HA -0.256 3.931 4.170 0.029 0.000 0.257 372 I C 1.425 177.733 176.117 0.319 0.000 1.179 372 I CA 1.265 62.664 61.300 0.164 0.000 1.440 372 I CB 0.079 38.085 38.000 0.011 0.000 1.087 372 I HN -0.023 nan 8.210 nan 0.000 0.440 373 K N 0.671 121.210 120.400 0.231 0.000 2.116 373 K HA -0.128 4.209 4.320 0.029 0.000 0.203 373 K C 1.936 178.644 176.600 0.181 0.000 1.052 373 K CA 1.109 57.514 56.287 0.198 0.000 0.952 373 K CB -0.768 31.804 32.500 0.120 0.000 0.729 373 K HN 0.535 nan 8.250 nan 0.000 0.446 374 Q N -0.318 119.586 119.800 0.173 0.000 2.561 374 Q HA -0.092 4.266 4.340 0.029 0.000 0.217 374 Q C -0.086 175.732 176.000 -0.305 0.000 0.980 374 Q CA 0.900 56.689 55.803 -0.024 0.000 0.927 374 Q CB 0.121 28.870 28.738 0.017 0.000 0.980 374 Q HN 0.226 nan 8.270 nan 0.000 0.525 375 F N -1.190 118.862 119.950 0.169 0.000 2.974 375 F HA 0.085 4.630 4.527 0.029 0.000 0.357 375 F C 1.237 177.207 175.800 0.283 0.000 1.114 375 F CA -0.325 57.800 58.000 0.208 0.000 1.099 375 F CB 0.043 39.129 39.000 0.142 0.000 1.205 375 F HN 0.082 nan 8.300 nan 0.000 0.535 376 N N 1.297 120.212 118.700 0.357 0.000 2.149 376 N HA -0.204 4.553 4.740 0.029 0.000 0.188 376 N C 1.598 177.062 175.510 -0.078 0.000 1.019 376 N CA 1.292 54.372 53.050 0.050 0.000 0.857 376 N CB -0.543 38.026 38.487 0.135 0.000 0.997 376 N HN 0.122 nan 8.380 nan 0.000 0.426 377 R N -0.006 120.541 120.500 0.077 0.000 2.153 377 R HA -0.080 4.277 4.340 0.029 0.000 0.252 377 R C 1.496 177.789 176.300 -0.011 0.000 1.158 377 R CA 1.373 57.487 56.100 0.024 0.000 0.975 377 R CB -0.953 29.363 30.300 0.026 0.000 0.871 377 R HN 0.307 nan 8.270 nan 0.000 0.450 378 F N 0.076 119.992 119.950 -0.056 0.000 2.811 378 F HA 0.239 4.783 4.527 0.029 0.000 0.301 378 F C 2.012 177.776 175.800 -0.059 0.000 1.151 378 F CA 0.073 58.078 58.000 0.007 0.000 1.412 378 F CB -0.638 38.447 39.000 0.142 0.000 1.113 378 F HN 0.034 nan 8.300 nan 0.000 0.579 379 A N 0.269 122.921 122.820 -0.281 0.000 1.849 379 A HA -0.284 4.053 4.320 0.029 0.000 0.216 379 A C 1.217 178.608 177.584 -0.322 0.000 1.225 379 A CA 1.848 53.396 52.037 -0.816 0.000 0.653 379 A CB -1.371 16.960 19.000 -1.116 0.000 0.844 379 A HN 0.446 nan 8.150 nan 0.000 0.453 380 H N -0.323 118.625 119.070 -0.205 0.000 3.068 380 H HA 0.219 4.792 4.556 0.029 0.000 0.297 380 H C -0.640 174.625 175.328 -0.104 0.000 1.135 380 H CA 0.675 56.649 56.048 -0.124 0.000 1.207 380 H CB -0.208 29.488 29.762 -0.111 0.000 1.307 380 H HN 0.340 nan 8.280 nan 0.000 0.624 381 D N -0.301 120.090 120.400 -0.015 0.000 2.749 381 D HA 0.130 4.787 4.640 0.029 0.000 0.338 381 D C -1.790 174.427 176.300 -0.140 0.000 1.236 381 D CA -2.269 51.714 54.000 -0.030 0.000 0.845 381 D CB 0.523 41.331 40.800 0.014 0.000 1.080 381 D HN 0.085 nan 8.370 nan 0.000 0.497 382 P HA -0.169 nan 4.420 nan 0.000 0.219 382 P C 0.501 177.684 177.300 -0.195 0.000 1.153 382 P CA 1.482 64.309 63.100 -0.455 0.000 0.865 382 P CB -0.012 31.543 31.700 -0.242 0.000 0.788 383 M N -3.994 115.563 119.600 -0.073 0.000 2.268 383 M HA 0.738 5.235 4.480 0.029 0.000 0.340 383 M C 0.086 176.418 176.300 0.053 0.000 1.099 383 M CA -0.482 54.819 55.300 0.001 0.000 1.053 383 M CB 1.635 34.234 32.600 -0.002 0.000 1.284 383 M HN -0.232 nan 8.290 nan 0.000 0.410 384 A N 1.435 124.330 122.820 0.126 0.000 2.709 384 A HA 0.627 4.964 4.320 0.029 0.000 0.212 384 A C 1.388 179.122 177.584 0.251 0.000 1.280 384 A CA 0.331 52.487 52.037 0.198 0.000 1.034 384 A CB -0.262 18.897 19.000 0.264 0.000 1.255 384 A HN 1.328 nan 8.150 nan 0.000 0.547 385 G N 0.169 109.093 108.800 0.207 0.000 3.163 385 G HA2 -0.311 3.666 3.960 0.029 0.000 0.227 385 G HA3 -0.311 3.666 3.960 0.029 0.000 0.227 385 G C 1.839 176.832 174.900 0.155 0.000 1.300 385 G CA 1.280 46.476 45.100 0.160 0.000 0.867 385 G HN 1.696 nan 8.290 nan 0.000 0.533 386 G N -0.145 108.770 108.800 0.192 0.000 2.501 386 G HA2 -0.051 3.926 3.960 0.029 0.000 0.220 386 G HA3 -0.051 3.926 3.960 0.029 0.000 0.220 386 G C 1.196 176.129 174.900 0.055 0.000 1.114 386 G CA 1.817 46.812 45.100 -0.174 0.000 0.757 386 G HN 0.948 nan 8.290 nan 0.000 0.559 387 H N 0.127 119.344 119.070 0.244 0.000 2.457 387 H HA 0.119 4.692 4.556 0.029 0.000 0.294 387 H C 2.714 178.181 175.328 0.232 0.000 1.064 387 H CA 0.988 57.214 56.048 0.296 0.000 1.330 387 H CB 0.144 30.049 29.762 0.238 0.000 1.395 387 H HN 0.096 nan 8.280 nan 0.000 0.541 388 R N -0.127 120.462 120.500 0.148 0.000 2.075 388 R HA -0.130 4.227 4.340 0.029 0.000 0.230 388 R C 2.296 178.535 176.300 -0.102 0.000 1.140 388 R CA 1.513 57.628 56.100 0.025 0.000 0.928 388 R CB -0.606 29.705 30.300 0.019 0.000 0.834 388 R HN 0.423 nan 8.270 nan 0.000 0.429 389 M N -0.598 118.903 119.600 -0.164 0.000 2.308 389 M HA -0.300 4.198 4.480 0.029 0.000 0.257 389 M C 2.140 178.204 176.300 -0.393 0.000 1.070 389 M CA 1.724 56.768 55.300 -0.427 0.000 1.080 389 M CB -1.408 30.781 32.600 -0.686 0.000 1.274 389 M HN 0.291 nan 8.290 nan 0.000 0.434 390 W N 1.973 123.080 121.300 -0.322 0.000 2.289 390 W HA -0.282 4.395 4.660 0.029 0.000 0.331 390 W C 2.620 178.991 176.519 -0.246 0.000 1.283 390 W CA 2.313 59.539 57.345 -0.198 0.000 1.252 390 W CB -0.848 28.539 29.460 -0.122 0.000 1.153 390 W HN 0.323 nan 8.180 nan 0.000 0.467 391 Q N -0.397 119.176 119.800 -0.379 0.000 2.156 391 Q HA -0.333 4.025 4.340 0.029 0.000 0.211 391 Q C 2.301 178.066 176.000 -0.392 0.000 0.995 391 Q CA 2.485 58.004 55.803 -0.473 0.000 0.877 391 Q CB -0.971 27.633 28.738 -0.222 0.000 0.920 391 Q HN 0.551 nan 8.270 nan 0.000 0.416 392 M N -0.117 119.300 119.600 -0.305 0.000 2.086 392 M HA -0.143 4.354 4.480 0.029 0.000 0.261 392 M C 2.129 178.257 176.300 -0.287 0.000 1.067 392 M CA 1.704 56.848 55.300 -0.260 0.000 1.116 392 M CB -0.149 32.309 32.600 -0.238 0.000 1.348 392 M HN 0.212 nan 8.290 nan 0.000 0.407 393 A N 0.026 122.640 122.820 -0.344 0.000 2.019 393 A HA -0.052 4.285 4.320 0.029 0.000 0.219 393 A C 2.178 179.587 177.584 -0.292 0.000 1.164 393 A CA 1.744 53.609 52.037 -0.287 0.000 0.644 393 A CB -1.592 17.255 19.000 -0.255 0.000 0.805 393 A HN 0.653 nan 8.150 nan 0.000 0.449 394 G N 0.184 108.727 108.800 -0.428 0.000 2.480 394 G HA2 -0.244 3.734 3.960 0.029 0.000 0.216 394 G HA3 -0.244 3.734 3.960 0.029 0.000 0.216 394 G C 1.570 176.314 174.900 -0.260 0.000 1.200 394 G CA 1.130 45.982 45.100 -0.414 0.000 0.782 394 G HN 0.648 nan 8.290 nan 0.000 0.554 395 L N 0.396 121.475 121.223 -0.239 0.000 2.079 395 L HA -0.003 4.355 4.340 0.029 0.000 0.210 395 L C 2.736 179.524 176.870 -0.135 0.000 1.081 395 L CA 2.462 57.203 54.840 -0.165 0.000 0.752 395 L CB -0.282 41.688 42.059 -0.147 0.000 0.896 395 L HN 0.288 nan 8.230 nan 0.000 0.433 396 K N -0.206 120.107 120.400 -0.146 0.000 2.032 396 K HA -0.213 4.124 4.320 0.029 0.000 0.209 396 K C 2.004 178.547 176.600 -0.095 0.000 1.048 396 K CA 1.568 57.786 56.287 -0.114 0.000 0.927 396 K CB -0.296 32.131 32.500 -0.121 0.000 0.712 396 K HN 0.498 nan 8.250 nan 0.000 0.441 397 A N 0.609 123.367 122.820 -0.104 0.000 1.969 397 A HA -0.191 4.147 4.320 0.029 0.000 0.218 397 A C 2.041 179.582 177.584 -0.072 0.000 1.169 397 A CA 1.539 53.528 52.037 -0.080 0.000 0.635 397 A CB -0.578 18.375 19.000 -0.078 0.000 0.810 397 A HN 0.470 nan 8.150 nan 0.000 0.445 398 Q N 0.312 120.061 119.800 -0.085 0.000 2.014 398 Q HA -0.209 4.148 4.340 0.029 0.000 0.207 398 Q C 2.245 178.212 176.000 -0.055 0.000 0.993 398 Q CA 2.338 58.100 55.803 -0.069 0.000 0.850 398 Q CB -0.295 28.396 28.738 -0.078 0.000 0.916 398 Q HN 0.650 nan 8.270 nan 0.000 0.417 399 R N -0.458 120.007 120.500 -0.058 0.000 2.080 399 R HA -0.109 4.248 4.340 0.029 0.000 0.236 399 R C 2.304 178.578 176.300 -0.043 0.000 1.137 399 R CA 1.250 57.321 56.100 -0.048 0.000 0.943 399 R CB -0.807 29.462 30.300 -0.052 0.000 0.846 399 R HN 0.396 nan 8.270 nan 0.000 0.431 400 A N 1.151 123.942 122.820 -0.048 0.000 1.986 400 A HA -0.284 4.053 4.320 0.029 0.000 0.220 400 A C 2.150 179.712 177.584 -0.037 0.000 1.171 400 A CA 1.759 53.771 52.037 -0.042 0.000 0.640 400 A CB -0.417 18.556 19.000 -0.045 0.000 0.811 400 A HN 0.260 nan 8.150 nan 0.000 0.451 401 Q N -0.393 119.385 119.800 -0.037 0.000 1.969 401 Q HA -0.120 4.238 4.340 0.029 0.000 0.198 401 Q C 2.281 178.265 176.000 -0.026 0.000 0.978 401 Q CA 2.902 58.686 55.803 -0.031 0.000 0.830 401 Q CB -1.126 27.593 28.738 -0.031 0.000 0.896 401 Q HN 0.592 nan 8.270 nan 0.000 0.431 402 T N -0.604 113.933 114.554 -0.027 0.000 2.822 402 T HA -0.239 4.128 4.350 0.029 0.000 0.270 402 T C 1.459 176.147 174.700 -0.020 0.000 1.064 402 T CA 1.987 64.074 62.100 -0.021 0.000 1.131 402 T CB -0.594 68.261 68.868 -0.022 0.000 0.858 402 T HN 0.498 nan 8.240 nan 0.000 0.483 403 D N 0.484 120.870 120.400 -0.023 0.000 2.095 403 D HA -0.102 4.555 4.640 0.029 0.000 0.192 403 D C 2.209 178.498 176.300 -0.019 0.000 0.990 403 D CA 1.902 55.889 54.000 -0.021 0.000 0.836 403 D CB -0.576 40.209 40.800 -0.025 0.000 0.979 403 D HN 0.295 nan 8.370 nan 0.000 0.447 404 V N 0.626 120.526 119.914 -0.024 0.000 2.511 404 V HA -0.329 3.808 4.120 0.029 0.000 0.257 404 V C 1.971 178.055 176.094 -0.016 0.000 1.088 404 V CA 2.014 64.299 62.300 -0.026 0.000 1.098 404 V CB -1.065 30.739 31.823 -0.032 0.000 0.674 404 V HN 0.284 nan 8.190 nan 0.000 0.470 405 N N 0.617 119.310 118.700 -0.012 0.000 2.025 405 N HA -0.189 4.568 4.740 0.029 0.000 0.194 405 N C 1.660 177.172 175.510 0.004 0.000 1.069 405 N CA 1.627 54.674 53.050 -0.004 0.000 0.855 405 N CB -0.317 38.167 38.487 -0.006 0.000 1.054 405 N HN 0.450 nan 8.380 nan 0.000 0.427 406 N N 0.827 119.528 118.700 0.002 0.000 2.133 406 N HA -0.191 4.566 4.740 0.029 0.000 0.193 406 N C 1.391 176.911 175.510 0.016 0.000 1.012 406 N CA 1.220 54.275 53.050 0.008 0.000 0.871 406 N CB -0.117 38.371 38.487 0.002 0.000 1.011 406 N HN 0.124 nan 8.380 nan 0.000 0.435 407 K N 0.434 120.839 120.400 0.008 0.000 2.147 407 K HA -0.111 4.226 4.320 0.029 0.000 0.205 407 K C 1.973 178.599 176.600 0.044 0.000 1.049 407 K CA 0.924 57.221 56.287 0.016 0.000 0.936 407 K CB -0.235 32.259 32.500 -0.010 0.000 0.722 407 K HN 0.161 nan 8.250 nan 0.000 0.446 408 Q N -0.118 119.703 119.800 0.034 0.000 2.046 408 Q HA -0.011 4.346 4.340 0.029 0.000 0.200 408 Q C 1.805 177.868 176.000 0.104 0.000 0.975 408 Q CA 1.885 57.728 55.803 0.066 0.000 0.836 408 Q CB -0.440 28.319 28.738 0.035 0.000 0.896 408 Q HN 0.274 nan 8.270 nan 0.000 0.428 409 A N 0.700 123.557 122.820 0.062 0.000 1.859 409 A HA -0.209 4.128 4.320 0.029 0.000 0.217 409 A C 2.339 179.955 177.584 0.053 0.000 1.198 409 A CA 2.563 54.630 52.037 0.050 0.000 0.629 409 A CB -1.604 17.413 19.000 0.028 0.000 0.830 409 A HN 0.564 nan 8.150 nan 0.000 0.446 410 A N -1.166 121.685 122.820 0.052 0.000 1.869 410 A HA -0.199 4.138 4.320 0.029 0.000 0.218 410 A C 2.117 179.726 177.584 0.041 0.000 1.203 410 A CA 2.123 54.185 52.037 0.040 0.000 0.638 410 A CB -1.020 18.007 19.000 0.044 0.000 0.831 410 A HN 0.842 nan 8.150 nan 0.000 0.450 411 F N 1.185 121.106 119.950 -0.047 0.000 2.069 411 F HA -0.236 4.308 4.527 0.029 0.000 0.298 411 F C 1.999 177.783 175.800 -0.027 0.000 1.113 411 F CA 2.286 60.240 58.000 -0.075 0.000 1.214 411 F CB -0.367 38.570 39.000 -0.105 0.000 0.978 411 F HN 0.289 nan 8.300 nan 0.000 0.474 412 D N 0.678 121.120 120.400 0.069 0.000 2.120 412 D HA -0.258 4.399 4.640 0.029 0.000 0.191 412 D C 2.436 178.673 176.300 -0.104 0.000 0.994 412 D CA 1.863 55.857 54.000 -0.010 0.000 0.838 412 D CB -1.186 39.660 40.800 0.076 0.000 0.976 412 D HN 0.367 nan 8.370 nan 0.000 0.447 413 A N 1.344 124.134 122.820 -0.050 0.000 1.954 413 A HA -0.285 4.053 4.320 0.029 0.000 0.222 413 A C 2.347 179.883 177.584 -0.081 0.000 1.199 413 A CA 3.490 55.498 52.037 -0.049 0.000 0.657 413 A CB -1.066 17.918 19.000 -0.027 0.000 0.823 413 A HN 0.321 nan 8.150 nan 0.000 0.463 414 A N -0.515 122.225 122.820 -0.133 0.000 1.865 414 A HA 0.112 4.449 4.320 0.029 0.000 0.217 414 A C 2.570 180.085 177.584 -0.115 0.000 1.191 414 A CA 2.541 54.500 52.037 -0.130 0.000 0.623 414 A CB -1.229 17.649 19.000 -0.203 0.000 0.826 414 A HN 1.377 nan 8.150 nan 0.000 0.444 415 A N -0.698 121.977 122.820 -0.242 0.000 1.978 415 A HA -0.176 4.161 4.320 0.029 0.000 0.220 415 A C 2.104 179.645 177.584 -0.072 0.000 1.170 415 A CA 1.941 53.902 52.037 -0.126 0.000 0.636 415 A CB -0.334 18.552 19.000 -0.190 0.000 0.810 415 A HN 0.400 nan 8.150 nan 0.000 0.448 416 K N -0.276 120.084 120.400 -0.066 0.000 1.967 416 K HA -0.093 4.245 4.320 0.029 0.000 0.212 416 K C 1.942 178.517 176.600 -0.041 0.000 1.044 416 K CA 1.173 57.436 56.287 -0.041 0.000 0.942 416 K CB -0.683 31.799 32.500 -0.030 0.000 0.726 416 K HN 0.489 nan 8.250 nan 0.000 0.440 417 E N 1.345 121.522 120.200 -0.039 0.000 2.097 417 E HA -0.236 4.131 4.350 0.029 0.000 0.196 417 E C 1.931 178.506 176.600 -0.042 0.000 1.000 417 E CA 1.393 57.774 56.400 -0.033 0.000 0.804 417 E CB -0.016 29.668 29.700 -0.026 0.000 0.740 417 E HN 0.079 nan 8.360 nan 0.000 0.454 418 K N 0.644 121.013 120.400 -0.051 0.000 2.113 418 K HA -0.137 4.200 4.320 0.029 0.000 0.208 418 K C 2.164 178.710 176.600 -0.091 0.000 1.047 418 K CA 1.903 58.140 56.287 -0.083 0.000 0.928 418 K CB -0.648 31.770 32.500 -0.137 0.000 0.716 418 K HN -0.015 nan 8.250 nan 0.000 0.446 419 S N 0.092 115.748 115.700 -0.074 0.000 2.329 419 S HA -0.107 4.380 4.470 0.029 0.000 0.215 419 S C 1.295 175.868 174.600 -0.045 0.000 1.031 419 S CA 1.284 59.447 58.200 -0.061 0.000 0.985 419 S CB -0.646 62.527 63.200 -0.046 0.000 0.917 419 S HN 0.440 nan 8.310 nan 0.000 0.441 420 D N 1.779 122.158 120.400 -0.035 0.000 2.244 420 D HA -0.163 4.495 4.640 0.029 0.000 0.197 420 D C 1.939 178.222 176.300 -0.028 0.000 1.006 420 D CA 1.426 55.410 54.000 -0.027 0.000 0.888 420 D CB -0.671 40.115 40.800 -0.023 0.000 0.912 420 D HN 0.471 nan 8.370 nan 0.000 0.452 421 A N 1.343 124.142 122.820 -0.034 0.000 1.821 421 A HA -0.182 4.155 4.320 0.029 0.000 0.215 421 A C 1.853 179.416 177.584 -0.035 0.000 1.214 421 A CA 1.679 53.696 52.037 -0.033 0.000 0.608 421 A CB -0.713 18.265 19.000 -0.038 0.000 0.862 421 A HN 0.038 nan 8.150 nan 0.000 0.448 422 D N 0.006 120.378 120.400 -0.046 0.000 2.276 422 D HA -0.197 4.460 4.640 0.029 0.000 0.200 422 D C 1.928 178.208 176.300 -0.034 0.000 1.004 422 D CA 1.637 55.610 54.000 -0.045 0.000 0.898 422 D CB -0.158 40.606 40.800 -0.060 0.000 0.906 422 D HN 0.467 nan 8.370 nan 0.000 0.457 423 A N 0.762 123.564 122.820 -0.030 0.000 1.901 423 A HA 0.268 4.606 4.320 0.029 0.000 0.210 423 A C 2.302 179.874 177.584 -0.019 0.000 1.208 423 A CA 1.110 53.133 52.037 -0.023 0.000 0.644 423 A CB -0.405 18.582 19.000 -0.021 0.000 0.863 423 A HN 0.185 nan 8.150 nan 0.000 0.454 424 A N -0.300 122.508 122.820 -0.019 0.000 2.131 424 A HA -0.004 4.333 4.320 0.029 0.000 0.220 424 A C 2.060 179.634 177.584 -0.016 0.000 1.158 424 A CA 1.615 53.642 52.037 -0.016 0.000 0.665 424 A CB -0.555 18.436 19.000 -0.016 0.000 0.795 424 A HN 0.708 nan 8.150 nan 0.000 0.460 425 L N 0.444 121.656 121.223 -0.018 0.000 2.023 425 L HA -0.099 4.258 4.340 0.029 0.000 0.205 425 L C 2.666 179.527 176.870 -0.015 0.000 1.073 425 L CA 2.701 57.530 54.840 -0.017 0.000 0.745 425 L CB -0.675 41.372 42.059 -0.020 0.000 0.900 425 L HN 0.398 nan 8.230 nan 0.000 0.435 426 S N -1.254 114.436 115.700 -0.016 0.000 2.400 426 S HA -0.188 4.299 4.470 0.029 0.000 0.232 426 S C 1.956 176.549 174.600 -0.012 0.000 1.025 426 S CA 1.342 59.533 58.200 -0.014 0.000 0.993 426 S CB -1.020 62.172 63.200 -0.014 0.000 0.808 426 S HN 0.549 nan 8.310 nan 0.000 0.478 427 S N 2.831 118.524 115.700 -0.012 0.000 2.351 427 S HA -0.022 4.465 4.470 0.029 0.000 0.220 427 S C 2.446 177.039 174.600 -0.011 0.000 1.035 427 S CA 1.184 59.377 58.200 -0.011 0.000 1.031 427 S CB -1.079 62.115 63.200 -0.011 0.000 0.928 427 S HN 0.795 nan 8.310 nan 0.000 0.433 428 A N 2.094 124.907 122.820 -0.011 0.000 1.948 428 A HA -0.171 4.166 4.320 0.029 0.000 0.220 428 A C 2.173 179.751 177.584 -0.011 0.000 1.177 428 A CA 1.730 53.761 52.037 -0.011 0.000 0.636 428 A CB -0.707 18.287 19.000 -0.011 0.000 0.815 428 A HN 0.420 nan 8.150 nan 0.000 0.449 429 M N -0.884 118.710 119.600 -0.011 0.000 2.080 429 M HA -0.153 4.345 4.480 0.029 0.000 0.260 429 M C 2.115 178.409 176.300 -0.009 0.000 1.068 429 M CA 1.488 56.783 55.300 -0.010 0.000 1.109 429 M CB -1.062 31.532 32.600 -0.010 0.000 1.342 429 M HN 0.475 nan 8.290 nan 0.000 0.405 430 E N 0.003 120.198 120.200 -0.009 0.000 2.007 430 E HA -0.160 4.207 4.350 0.029 0.000 0.194 430 E C 2.065 178.659 176.600 -0.009 0.000 0.999 430 E CA 1.517 57.912 56.400 -0.008 0.000 0.811 430 E CB -0.466 29.230 29.700 -0.008 0.000 0.762 430 E HN 0.383 nan 8.360 nan 0.000 0.450 431 S N 0.966 116.660 115.700 -0.010 0.000 2.378 431 S HA -0.277 4.210 4.470 0.029 0.000 0.229 431 S C 2.068 176.660 174.600 -0.012 0.000 1.052 431 S CA 1.939 60.132 58.200 -0.011 0.000 1.084 431 S CB -0.226 62.967 63.200 -0.011 0.000 0.950 431 S HN 0.188 nan 8.310 nan 0.000 0.440 432 R N 0.987 121.480 120.500 -0.012 0.000 2.103 432 R HA -0.191 4.166 4.340 0.029 0.000 0.234 432 R C 2.322 178.614 176.300 -0.013 0.000 1.132 432 R CA 2.343 58.435 56.100 -0.013 0.000 0.925 432 R CB -0.925 29.368 30.300 -0.012 0.000 0.842 432 R HN 0.380 nan 8.270 nan 0.000 0.430 433 K N 0.842 121.235 120.400 -0.010 0.000 2.034 433 K HA -0.173 4.164 4.320 0.029 0.000 0.214 433 K C 2.164 178.758 176.600 -0.010 0.000 1.051 433 K CA 2.250 58.532 56.287 -0.009 0.000 0.931 433 K CB -0.139 32.357 32.500 -0.006 0.000 0.715 433 K HN 0.230 nan 8.250 nan 0.000 0.446 434 K N 0.036 120.431 120.400 -0.010 0.000 2.059 434 K HA -0.233 4.104 4.320 0.029 0.000 0.212 434 K C 2.205 178.797 176.600 -0.014 0.000 1.050 434 K CA 1.903 58.184 56.287 -0.010 0.000 0.927 434 K CB -0.217 32.277 32.500 -0.009 0.000 0.714 434 K HN -0.004 nan 8.250 nan 0.000 0.447 435 K N 1.126 121.515 120.400 -0.019 0.000 1.984 435 K HA -0.126 4.211 4.320 0.029 0.000 0.209 435 K C 1.935 178.516 176.600 -0.031 0.000 1.046 435 K CA 1.300 57.571 56.287 -0.027 0.000 0.934 435 K CB -0.327 32.155 32.500 -0.030 0.000 0.717 435 K HN 0.164 nan 8.250 nan 0.000 0.438 436 E N 0.461 120.646 120.200 -0.026 0.000 2.164 436 E HA -0.313 4.054 4.350 0.029 0.000 0.206 436 E C 1.013 177.602 176.600 -0.018 0.000 1.032 436 E CA 2.194 58.580 56.400 -0.023 0.000 0.832 436 E CB -0.064 29.627 29.700 -0.014 0.000 0.742 436 E HN 0.302 nan 8.360 nan 0.000 0.460 437 D N -0.343 120.049 120.400 -0.013 0.000 2.107 437 D HA -0.152 4.505 4.640 0.029 0.000 0.204 437 D C 1.887 178.181 176.300 -0.009 0.000 0.978 437 D CA 1.900 55.896 54.000 -0.007 0.000 0.852 437 D CB -0.166 40.632 40.800 -0.003 0.000 1.008 437 D HN 0.214 nan 8.370 nan 0.000 0.458 438 K N 1.455 121.847 120.400 -0.014 0.000 2.163 438 K HA -0.307 4.030 4.320 0.029 0.000 0.210 438 K C 1.770 178.354 176.600 -0.027 0.000 1.048 438 K CA 1.739 58.017 56.287 -0.016 0.000 0.928 438 K CB -0.177 32.311 32.500 -0.020 0.000 0.716 438 K HN 0.003 nan 8.250 nan 0.000 0.459 439 K N 0.408 120.777 120.400 -0.052 0.000 2.057 439 K HA -0.089 4.248 4.320 0.029 0.000 0.207 439 K C 2.325 178.914 176.600 -0.019 0.000 1.049 439 K CA 1.391 57.621 56.287 -0.095 0.000 0.931 439 K CB -0.009 32.408 32.500 -0.137 0.000 0.714 439 K HN 0.193 nan 8.250 nan 0.000 0.440 440 R N 0.274 120.778 120.500 0.006 0.000 2.091 440 R HA -0.096 4.261 4.340 0.029 0.000 0.238 440 R C 2.176 178.505 176.300 0.047 0.000 1.136 440 R CA 1.730 57.853 56.100 0.039 0.000 0.959 440 R CB -0.518 29.798 30.300 0.027 0.000 0.856 440 R HN 0.294 nan 8.270 nan 0.000 0.437 441 S N -0.540 115.177 115.700 0.030 0.000 2.727 441 S HA 0.165 4.653 4.470 0.029 0.000 0.226 441 S C 1.094 175.723 174.600 0.048 0.000 0.963 441 S CA 0.549 58.770 58.200 0.034 0.000 0.950 441 S CB 0.484 63.697 63.200 0.021 0.000 0.779 441 S HN 0.322 nan 8.310 nan 0.000 0.532 442 A N -0.140 122.721 122.820 0.069 0.000 2.671 442 A HA 0.467 4.805 4.320 0.029 0.000 0.265 442 A C 1.299 179.031 177.584 0.245 0.000 1.148 442 A CA 0.113 52.215 52.037 0.108 0.000 0.977 442 A CB 0.269 19.300 19.000 0.051 0.000 1.242 442 A HN 0.474 nan 8.150 nan 0.000 0.591 443 E N -0.218 120.121 120.200 0.231 0.000 2.288 443 E HA 0.021 4.388 4.350 0.029 0.000 0.200 443 E C 1.016 177.700 176.600 0.141 0.000 0.880 443 E CA 0.548 57.145 56.400 0.327 0.000 0.971 443 E CB 0.203 30.119 29.700 0.362 0.000 0.954 443 E HN 0.413 nan 8.360 nan 0.000 0.489 444 N N 1.087 119.847 118.700 0.099 0.000 2.446 444 N HA -0.048 4.709 4.740 0.029 0.000 0.179 444 N C 1.207 176.747 175.510 0.049 0.000 1.054 444 N CA 0.358 53.443 53.050 0.057 0.000 0.905 444 N CB 0.072 38.587 38.487 0.047 0.000 0.973 444 N HN 0.124 nan 8.380 nan 0.000 0.448 445 N N 0.604 119.342 118.700 0.064 0.000 2.463 445 N HA -0.036 4.722 4.740 0.029 0.000 0.181 445 N C 1.293 176.835 175.510 0.054 0.000 1.078 445 N CA 0.139 53.221 53.050 0.054 0.000 0.902 445 N CB 0.134 38.657 38.487 0.059 0.000 0.970 445 N HN 0.203 nan 8.380 nan 0.000 0.451 446 L N 1.554 122.813 121.223 0.059 0.000 2.023 446 L HA -0.102 4.255 4.340 0.029 0.000 0.205 446 L C 1.037 177.917 176.870 0.016 0.000 1.073 446 L CA 1.726 56.588 54.840 0.037 0.000 0.745 446 L CB -1.163 40.895 42.059 -0.001 0.000 0.900 446 L HN 0.176 nan 8.230 nan 0.000 0.435 447 N N -0.005 118.700 118.700 0.008 0.000 2.272 447 N HA -0.202 4.555 4.740 0.029 0.000 0.185 447 N C 0.784 176.301 175.510 0.013 0.000 1.014 447 N CA 1.178 54.231 53.050 0.005 0.000 0.870 447 N CB -0.358 38.131 38.487 0.003 0.000 0.975 447 N HN 0.280 nan 8.380 nan 0.000 0.433 448 D N -0.238 120.174 120.400 0.020 0.000 2.370 448 D HA -0.021 4.636 4.640 0.029 0.000 0.256 448 D C 0.221 176.534 176.300 0.021 0.000 1.197 448 D CA 0.678 54.691 54.000 0.020 0.000 0.922 448 D CB -0.031 40.784 40.800 0.024 0.000 0.911 448 D HN 0.364 nan 8.370 nan 0.000 0.517 449 E N -1.379 118.833 120.200 0.021 0.000 2.634 449 E HA 0.012 4.380 4.350 0.029 0.000 0.129 449 E C 0.929 177.543 176.600 0.023 0.000 0.836 449 E CA -0.033 56.381 56.400 0.023 0.000 1.403 449 E CB 0.196 29.914 29.700 0.031 0.000 0.980 449 E HN -0.133 nan 8.360 nan 0.000 0.456 450 K N 0.199 120.609 120.400 0.017 0.000 2.412 450 K HA 0.151 4.488 4.320 0.029 0.000 0.201 450 K C 1.517 178.123 176.600 0.011 0.000 1.275 450 K CA 0.610 56.905 56.287 0.014 0.000 0.910 450 K CB -0.191 32.310 32.500 0.003 0.000 1.346 450 K HN 0.144 nan 8.250 nan 0.000 0.490 451 N N 1.879 120.584 118.700 0.008 0.000 2.069 451 N HA -0.163 4.594 4.740 0.029 0.000 0.191 451 N C 0.582 176.096 175.510 0.007 0.000 1.031 451 N CA 0.951 54.004 53.050 0.006 0.000 0.852 451 N CB -0.068 38.423 38.487 0.006 0.000 1.018 451 N HN 0.065 nan 8.380 nan 0.000 0.423 452 K N 1.900 122.304 120.400 0.007 0.000 2.436 452 K HA 0.112 4.449 4.320 0.029 0.000 0.275 452 K C -2.399 174.204 176.600 0.005 0.000 0.999 452 K CA -1.096 55.194 56.287 0.005 0.000 0.980 452 K CB 0.260 32.763 32.500 0.005 0.000 0.919 452 K HN 0.035 nan 8.250 nan 0.000 0.484 453 P HA 0.221 nan 4.420 nan 0.000 0.276 453 P C -1.014 176.283 177.300 -0.006 0.000 1.243 453 P CA -0.009 63.090 63.100 -0.002 0.000 0.768 453 P CB 0.606 32.302 31.700 -0.006 0.000 0.856 454 R N 2.131 122.631 120.500 0.000 0.000 2.854 454 R HA 0.679 5.036 4.340 0.029 0.000 0.271 454 R C -0.206 176.091 176.300 -0.006 0.000 0.996 454 R CA -1.127 54.973 56.100 -0.001 0.000 0.961 454 R CB 1.555 31.869 30.300 0.023 0.000 1.182 454 R HN 0.192 nan 8.270 nan 0.000 0.479 455 K N 0.153 120.536 120.400 -0.028 0.000 2.295 455 K HA 0.544 4.882 4.320 0.029 0.000 0.239 455 K C -0.053 176.553 176.600 0.011 0.000 0.991 455 K CA -0.830 55.436 56.287 -0.035 0.000 0.845 455 K CB 2.004 34.448 32.500 -0.093 0.000 1.197 455 K HN 0.795 nan 8.250 nan 0.000 0.441 456 G N -0.152 108.673 108.800 0.041 0.000 2.511 456 G HA2 0.262 4.239 3.960 0.029 0.000 0.316 456 G HA3 0.262 4.239 3.960 0.029 0.000 0.316 456 G C 0.614 175.646 174.900 0.219 0.000 1.210 456 G CA -0.497 44.688 45.100 0.142 0.000 0.969 456 G HN 0.415 nan 8.290 nan 0.000 0.492 457 F N 0.486 120.513 119.950 0.128 0.000 2.060 457 F HA -0.324 4.221 4.527 0.029 0.000 0.293 457 F C 2.696 178.537 175.800 0.069 0.000 1.096 457 F CA 2.758 60.838 58.000 0.133 0.000 1.241 457 F CB -0.099 38.932 39.000 0.052 0.000 0.959 457 F HN 0.543 nan 8.300 nan 0.000 0.499 458 K N 0.006 120.426 120.400 0.034 0.000 2.127 458 K HA -0.247 4.090 4.320 0.029 0.000 0.208 458 K C 1.862 178.311 176.600 -0.251 0.000 1.047 458 K CA 2.088 58.270 56.287 -0.176 0.000 0.927 458 K CB -0.342 32.130 32.500 -0.047 0.000 0.716 458 K HN 0.413 nan 8.250 nan 0.000 0.450 459 D N -0.420 119.905 120.400 -0.125 0.000 2.075 459 D HA -0.174 4.483 4.640 0.029 0.000 0.196 459 D C 1.875 178.061 176.300 -0.190 0.000 0.985 459 D CA 1.298 55.218 54.000 -0.133 0.000 0.834 459 D CB -0.650 40.040 40.800 -0.184 0.000 0.987 459 D HN 0.217 nan 8.370 nan 0.000 0.452 460 Y N 1.614 121.827 120.300 -0.145 0.000 2.215 460 Y HA -0.222 4.346 4.550 0.029 0.000 0.282 460 Y C 2.540 178.313 175.900 -0.213 0.000 1.207 460 Y CA 1.493 59.504 58.100 -0.148 0.000 1.196 460 Y CB -0.854 37.545 38.460 -0.101 0.000 0.969 460 Y HN 0.046 nan 8.280 nan 0.000 0.528 461 G N -1.651 106.996 108.800 -0.255 0.000 2.402 461 G HA2 -0.218 3.759 3.960 0.029 0.000 0.216 461 G HA3 -0.218 3.759 3.960 0.029 0.000 0.216 461 G C 1.352 176.156 174.900 -0.160 0.000 1.162 461 G CA 0.889 45.798 45.100 -0.319 0.000 0.777 461 G HN 0.407 nan 8.290 nan 0.000 0.539 462 H N 0.881 119.879 119.070 -0.121 0.000 2.546 462 H HA 0.018 4.592 4.556 0.029 0.000 0.277 462 H C 1.517 176.735 175.328 -0.183 0.000 1.004 462 H CA 0.822 56.803 56.048 -0.113 0.000 1.231 462 H CB 0.136 29.833 29.762 -0.108 0.000 1.382 462 H HN 0.268 nan 8.280 nan 0.000 0.580 463 D N -0.089 120.239 120.400 -0.120 0.000 2.378 463 D HA -0.090 4.567 4.640 0.029 0.000 0.222 463 D C -0.348 175.505 176.300 -0.745 0.000 0.980 463 D CA 0.881 54.633 54.000 -0.413 0.000 0.907 463 D CB 0.033 40.575 40.800 -0.431 0.000 0.899 463 D HN 0.328 nan 8.370 nan 0.000 0.527 464 Y N -0.370 119.880 120.300 -0.083 0.000 2.401 464 Y HA 0.150 4.717 4.550 0.029 0.000 0.330 464 Y C 0.052 175.948 175.900 -0.005 0.000 1.071 464 Y CA -1.147 56.893 58.100 -0.101 0.000 1.049 464 Y CB 0.944 39.406 38.460 0.003 0.000 1.239 464 Y HN -0.077 nan 8.280 nan 0.000 0.437 465 H N 3.163 122.431 119.070 0.330 0.000 3.157 465 H HA 0.043 4.616 4.556 0.028 0.000 0.299 465 H C -2.349 173.266 175.328 0.479 0.000 0.961 465 H CA -1.407 54.861 56.048 0.367 0.000 1.428 465 H CB 0.204 30.199 29.762 0.388 0.000 1.459 465 H HN 0.304 nan 8.280 nan 0.000 0.566 466 P HA -0.005 nan 4.420 nan 0.000 0.263 466 P C -0.162 177.101 177.300 -0.063 0.000 1.195 466 P CA 0.110 63.316 63.100 0.177 0.000 0.762 466 P CB 0.443 32.200 31.700 0.094 0.000 0.799 467 A N 6.230 128.892 122.820 -0.265 0.000 2.507 467 A HA 0.274 4.612 4.320 0.029 0.000 0.235 467 A C -1.945 175.262 177.584 -0.629 0.000 1.070 467 A CA -0.537 50.953 52.037 -0.912 0.000 0.768 467 A CB -1.151 17.608 19.000 -0.401 0.000 1.011 467 A HN 0.408 nan 8.150 nan 0.000 0.502 468 P HA 0.345 nan 4.420 nan 0.000 0.282 468 P C -0.750 176.478 177.300 -0.120 0.000 1.249 468 P CA -0.441 62.417 63.100 -0.403 0.000 0.806 468 P CB 0.720 32.115 31.700 -0.507 0.000 0.984 469 K N 1.168 121.519 120.400 -0.083 0.000 2.349 469 K HA 0.051 4.388 4.320 0.029 0.000 0.289 469 K C 1.596 178.210 176.600 0.024 0.000 1.064 469 K CA 0.235 56.531 56.287 0.016 0.000 0.947 469 K CB 0.082 32.576 32.500 -0.010 0.000 1.007 469 K HN 0.551 nan 8.250 nan 0.000 0.478 470 T N 1.731 116.435 114.554 0.250 0.000 2.656 470 T HA -0.323 4.044 4.350 0.029 0.000 0.262 470 T C 1.304 175.984 174.700 -0.035 0.000 1.070 470 T CA 2.271 64.492 62.100 0.201 0.000 1.160 470 T CB -0.323 68.800 68.868 0.424 0.000 0.855 470 T HN 0.774 nan 8.240 nan 0.000 0.456 471 E N 0.801 121.002 120.200 0.001 0.000 2.516 471 E HA 0.081 4.448 4.350 0.029 0.000 0.199 471 E C 1.798 178.356 176.600 -0.069 0.000 1.069 471 E CA 0.693 57.072 56.400 -0.035 0.000 0.876 471 E CB -0.414 29.280 29.700 -0.010 0.000 0.843 471 E HN 0.580 nan 8.360 nan 0.000 0.530 472 N N 0.268 118.910 118.700 -0.096 0.000 2.205 472 N HA 0.173 4.930 4.740 0.029 0.000 0.201 472 N C -0.479 174.937 175.510 -0.156 0.000 1.128 472 N CA -0.114 52.873 53.050 -0.106 0.000 0.867 472 N CB 0.515 38.948 38.487 -0.089 0.000 0.996 472 N HN 0.218 nan 8.380 nan 0.000 0.503 473 I N 2.322 122.753 120.570 -0.231 0.000 2.421 473 I HA 0.031 4.219 4.170 0.029 0.000 0.291 473 I C 0.074 176.046 176.117 -0.242 0.000 1.089 473 I CA 0.135 61.245 61.300 -0.317 0.000 1.354 473 I CB 0.420 38.092 38.000 -0.547 0.000 1.413 473 I HN -0.364 nan 8.210 nan 0.000 0.513 474 K N 4.664 124.953 120.400 -0.185 0.000 2.182 474 K HA 0.460 4.797 4.320 0.029 0.000 0.262 474 K C 0.242 176.762 176.600 -0.134 0.000 0.957 474 K CA -0.526 55.679 56.287 -0.137 0.000 0.842 474 K CB 1.812 34.261 32.500 -0.085 0.000 1.099 474 K HN 0.810 nan 8.250 nan 0.000 0.438 475 G N 2.390 111.118 108.800 -0.119 0.000 2.473 475 G HA2 -0.193 3.784 3.960 0.029 0.000 0.289 475 G HA3 -0.193 3.784 3.960 0.029 0.000 0.289 475 G C 0.063 174.878 174.900 -0.141 0.000 1.084 475 G CA -0.066 44.977 45.100 -0.095 0.000 1.215 475 G HN 0.577 nan 8.290 nan 0.000 0.527 476 L N -0.861 120.251 121.223 -0.186 0.000 4.496 476 L HA 0.404 4.761 4.340 0.029 0.000 0.451 476 L C 1.406 178.168 176.870 -0.180 0.000 1.083 476 L CA 0.279 54.968 54.840 -0.252 0.000 1.633 476 L CB -0.240 41.468 42.059 -0.585 0.000 1.550 476 L HN 1.952 nan 8.230 nan 0.000 0.593 477 G N 0.617 109.342 108.800 -0.126 0.000 2.527 477 G HA2 -0.203 3.775 3.960 0.029 0.000 0.227 477 G HA3 -0.203 3.775 3.960 0.029 0.000 0.227 477 G C -0.898 173.944 174.900 -0.097 0.000 1.291 477 G CA -0.116 44.934 45.100 -0.083 0.000 0.904 477 G HN 0.098 nan 8.290 nan 0.000 0.577 478 D N 0.238 120.603 120.400 -0.059 0.000 2.348 478 D HA 0.687 5.344 4.640 0.029 0.000 0.249 478 D C 0.277 176.551 176.300 -0.044 0.000 1.110 478 D CA -0.059 53.911 54.000 -0.050 0.000 0.967 478 D CB 1.117 41.906 40.800 -0.018 0.000 1.139 478 D HN 0.349 nan 8.370 nan 0.000 0.466 479 L N 0.893 122.102 121.223 -0.024 0.000 2.436 479 L HA 0.348 4.705 4.340 0.029 0.000 0.268 479 L C -0.154 176.783 176.870 0.112 0.000 0.974 479 L CA -0.520 54.341 54.840 0.035 0.000 0.826 479 L CB 1.566 43.600 42.059 -0.042 0.000 1.291 479 L HN 0.194 nan 8.230 nan 0.000 0.406 480 K N 3.930 124.417 120.400 0.145 0.000 2.404 480 K HA 0.428 4.766 4.320 0.029 0.000 0.257 480 K C -2.363 174.334 176.600 0.163 0.000 1.026 480 K CA -1.691 54.673 56.287 0.128 0.000 0.951 480 K CB 1.765 34.316 32.500 0.084 0.000 1.203 480 K HN 0.267 nan 8.250 nan 0.000 0.446 481 P HA -0.133 nan 4.420 nan 0.000 0.271 481 P C -0.242 177.061 177.300 0.005 0.000 1.197 481 P CA 0.259 63.397 63.100 0.063 0.000 0.777 481 P CB 0.544 32.226 31.700 -0.030 0.000 0.827 482 G N 1.038 109.795 108.800 -0.072 0.000 2.659 482 G HA2 0.527 4.505 3.960 0.029 0.000 0.296 482 G HA3 0.527 4.505 3.960 0.029 0.000 0.296 482 G C -0.780 174.060 174.900 -0.100 0.000 1.369 482 G CA -0.909 44.162 45.100 -0.049 0.000 0.937 482 G HN 0.427 nan 8.290 nan 0.000 0.485 483 I N 1.879 122.407 120.570 -0.069 0.000 2.996 483 I HA -0.028 4.159 4.170 0.029 0.000 0.310 483 I C -1.784 174.261 176.117 -0.119 0.000 1.225 483 I CA -0.523 60.729 61.300 -0.081 0.000 1.442 483 I CB 0.482 38.455 38.000 -0.045 0.000 1.334 483 I HN 0.160 nan 8.210 nan 0.000 0.550 484 P HA 0.183 nan 4.420 nan 0.000 0.274 484 P C -0.273 176.928 177.300 -0.166 0.000 1.231 484 P CA -0.192 62.798 63.100 -0.182 0.000 0.790 484 P CB 0.740 32.344 31.700 -0.159 0.000 0.951 485 K N -0.911 119.323 120.400 -0.275 0.000 2.604 485 K HA 0.091 4.428 4.320 0.029 0.000 0.201 485 K C -0.240 176.148 176.600 -0.353 0.000 1.733 485 K CA 0.074 56.231 56.287 -0.216 0.000 1.115 485 K CB 0.239 32.709 32.500 -0.049 0.000 1.532 485 K HN 0.285 nan 8.250 nan 0.000 0.595 486 T N 5.250 119.371 114.554 -0.722 0.000 2.743 486 T HA 0.181 4.548 4.350 0.029 0.000 0.290 486 T C -2.694 171.923 174.700 -0.139 0.000 0.908 486 T CA -1.052 60.738 62.100 -0.517 0.000 1.092 486 T CB 0.693 69.210 68.868 -0.585 0.000 0.882 486 T HN -0.123 nan 8.240 nan 0.000 0.531 487 P HA 0.117 nan 4.420 nan 0.000 0.262 487 P C 0.386 177.678 177.300 -0.013 0.000 1.182 487 P CA -0.157 62.946 63.100 0.005 0.000 0.761 487 P CB 0.575 32.303 31.700 0.046 0.000 0.795 488 K N 2.487 122.866 120.400 -0.035 0.000 2.400 488 K HA 0.046 4.383 4.320 0.029 0.000 0.253 488 K C 1.363 177.952 176.600 -0.019 0.000 1.076 488 K CA 0.828 57.089 56.287 -0.044 0.000 0.887 488 K CB 0.172 32.627 32.500 -0.076 0.000 1.168 488 K HN 0.273 nan 8.250 nan 0.000 0.505 489 Q N -0.558 119.229 119.800 -0.022 0.000 2.442 489 Q HA 0.306 4.663 4.340 0.029 0.000 0.228 489 Q C -0.621 175.380 176.000 0.001 0.000 0.902 489 Q CA 0.659 56.462 55.803 0.001 0.000 0.933 489 Q CB 0.564 29.310 28.738 0.012 0.000 1.071 489 Q HN 0.350 nan 8.270 nan 0.000 0.562 490 N N -0.738 117.956 118.700 -0.010 0.000 2.287 490 N HA 0.564 5.321 4.740 0.029 0.000 0.289 490 N C -0.186 175.308 175.510 -0.026 0.000 1.066 490 N CA 0.491 53.542 53.050 0.002 0.000 0.841 490 N CB 2.285 40.797 38.487 0.042 0.000 1.599 490 N HN 0.249 nan 8.380 nan 0.000 0.476 491 G N 0.858 109.646 108.800 -0.020 0.000 2.130 491 G HA2 0.004 3.981 3.960 0.029 0.000 0.222 491 G HA3 0.004 3.981 3.960 0.029 0.000 0.222 491 G C 0.330 175.210 174.900 -0.033 0.000 1.694 491 G CA 0.504 45.581 45.100 -0.038 0.000 1.432 491 G HN 1.110 nan 8.290 nan 0.000 0.476 492 G N -0.426 108.349 108.800 -0.041 0.000 4.111 492 G HA2 0.558 4.535 3.960 0.029 0.000 0.216 492 G HA3 0.558 4.535 3.960 0.029 0.000 0.216 492 G C 0.711 175.592 174.900 -0.031 0.000 0.822 492 G CA 1.277 46.361 45.100 -0.026 0.000 0.845 492 G HN 1.903 nan 8.290 nan 0.000 0.533 493 G N 0.268 109.039 108.800 -0.049 0.000 2.509 493 G HA2 0.612 4.589 3.960 0.029 0.000 0.328 493 G HA3 0.612 4.589 3.960 0.029 0.000 0.328 493 G C -0.155 174.705 174.900 -0.067 0.000 1.194 493 G CA -0.532 44.536 45.100 -0.054 0.000 0.967 493 G HN 0.240 nan 8.290 nan 0.000 0.488 494 K N -0.554 119.799 120.400 -0.077 0.000 2.386 494 K HA 0.390 4.728 4.320 0.029 0.000 0.249 494 K C 0.515 177.050 176.600 -0.107 0.000 1.055 494 K CA -0.174 56.053 56.287 -0.101 0.000 0.930 494 K CB 0.448 32.871 32.500 -0.128 0.000 1.230 494 K HN 0.356 nan 8.250 nan 0.000 0.507 495 R N 1.038 121.460 120.500 -0.130 0.000 2.540 495 R HA 0.237 4.594 4.340 0.029 0.000 0.287 495 R C -0.542 175.688 176.300 -0.117 0.000 0.980 495 R CA -0.914 55.135 56.100 -0.085 0.000 0.966 495 R CB 0.803 31.059 30.300 -0.073 0.000 1.106 495 R HN 0.312 nan 8.270 nan 0.000 0.480 496 K N 3.289 123.654 120.400 -0.058 0.000 2.402 496 K HA 0.039 4.376 4.320 0.029 0.000 0.285 496 K C 0.214 176.580 176.600 -0.390 0.000 1.054 496 K CA 0.221 56.344 56.287 -0.273 0.000 1.001 496 K CB 0.731 33.067 32.500 -0.274 0.000 0.946 496 K HN 0.469 nan 8.250 nan 0.000 0.473 497 R N 3.126 123.304 120.500 -0.537 0.000 2.711 497 R HA 0.448 4.805 4.340 0.029 0.000 0.284 497 R C -1.510 174.507 176.300 -0.472 0.000 0.968 497 R CA -0.687 55.201 56.100 -0.353 0.000 0.924 497 R CB 0.986 31.181 30.300 -0.174 0.000 1.162 497 R HN 0.476 nan 8.270 nan 0.000 0.465 498 W N 1.492 122.847 121.300 0.091 0.000 3.129 498 W HA 0.363 5.041 4.660 0.029 0.000 0.333 498 W C -0.712 175.892 176.519 0.143 0.000 1.141 498 W CA -0.889 56.513 57.345 0.094 0.000 1.224 498 W CB 0.438 29.950 29.460 0.086 0.000 1.393 498 W HN 0.394 nan 8.180 nan 0.000 0.499 499 T N 1.444 116.188 114.554 0.317 0.000 2.698 499 T HA 0.694 5.061 4.350 0.029 0.000 0.295 499 T C 0.336 175.199 174.700 0.273 0.000 1.007 499 T CA 0.494 62.733 62.100 0.231 0.000 0.980 499 T CB 0.769 69.723 68.868 0.143 0.000 1.036 499 T HN 0.852 nan 8.240 nan 0.000 0.526 500 G N -1.207 107.723 108.800 0.216 0.000 2.559 500 G HA2 0.449 4.426 3.960 0.029 0.000 0.291 500 G HA3 0.449 4.426 3.960 0.029 0.000 0.291 500 G C -0.971 174.010 174.900 0.136 0.000 1.424 500 G CA -0.650 44.585 45.100 0.226 0.000 0.786 500 G HN 0.654 nan 8.290 nan 0.000 0.485 501 D N -0.367 120.096 120.400 0.105 0.000 2.697 501 D HA -0.164 4.493 4.640 0.029 0.000 0.235 501 D C 0.795 177.127 176.300 0.052 0.000 1.167 501 D CA 1.429 55.468 54.000 0.066 0.000 0.656 501 D CB -0.187 40.651 40.800 0.064 0.000 1.025 501 D HN 0.715 nan 8.370 nan 0.000 0.419 502 K N -0.991 119.439 120.400 0.048 0.000 2.975 502 K HA -0.190 4.147 4.320 0.029 0.000 0.257 502 K C 0.503 177.130 176.600 0.044 0.000 1.005 502 K CA 1.668 57.979 56.287 0.041 0.000 0.738 502 K CB -1.544 30.975 32.500 0.030 0.000 1.236 502 K HN 0.940 nan 8.250 nan 0.000 0.483 503 G N -0.740 108.094 108.800 0.057 0.000 2.756 503 G HA2 -0.261 3.716 3.960 0.029 0.000 0.272 503 G HA3 -0.261 3.716 3.960 0.029 0.000 0.272 503 G C 0.318 175.246 174.900 0.046 0.000 1.128 503 G CA 0.170 45.303 45.100 0.055 0.000 1.145 503 G HN 0.424 nan 8.290 nan 0.000 0.545 504 R N -0.978 119.550 120.500 0.047 0.000 3.071 504 R HA 0.137 4.494 4.340 0.029 0.000 0.138 504 R C 0.534 176.843 176.300 0.015 0.000 0.826 504 R CA 0.113 56.233 56.100 0.033 0.000 1.659 504 R CB 0.599 30.917 30.300 0.031 0.000 1.678 504 R HN 0.292 nan 8.270 nan 0.000 0.514 505 K N 1.566 121.970 120.400 0.006 0.000 2.235 505 K HA 0.496 4.833 4.320 0.029 0.000 0.266 505 K C -0.820 175.695 176.600 -0.141 0.000 0.980 505 K CA -0.244 55.980 56.287 -0.105 0.000 0.849 505 K CB 2.145 34.584 32.500 -0.103 0.000 1.098 505 K HN -0.050 nan 8.250 nan 0.000 0.445 506 I N 3.305 123.742 120.570 -0.223 0.000 2.460 506 I HA 0.371 4.558 4.170 0.029 0.000 0.298 506 I C -0.814 175.139 176.117 -0.274 0.000 0.989 506 I CA -0.993 60.260 61.300 -0.078 0.000 1.173 506 I CB 0.988 39.023 38.000 0.058 0.000 1.338 506 I HN 0.485 nan 8.210 nan 0.000 0.456 507 Y N 2.751 123.210 120.300 0.265 0.000 2.570 507 Y HA 0.575 5.142 4.550 0.028 0.000 0.345 507 Y C -0.423 175.791 175.900 0.524 0.000 1.014 507 Y CA -0.858 57.431 58.100 0.315 0.000 1.063 507 Y CB 1.862 40.367 38.460 0.075 0.000 1.272 507 Y HN 0.422 nan 8.280 nan 0.000 0.477 508 E N 1.050 121.636 120.200 0.644 0.000 2.321 508 E HA 0.037 4.404 4.350 0.029 0.000 0.281 508 E C -1.818 175.135 176.600 0.587 0.000 0.910 508 E CA -0.787 55.936 56.400 0.540 0.000 0.770 508 E CB 2.095 31.916 29.700 0.201 0.000 1.225 508 E HN 0.633 nan 8.360 nan 0.000 0.417 509 W N 4.986 126.553 121.300 0.444 0.000 2.303 509 W HA 0.066 4.744 4.660 0.029 0.000 0.318 509 W C -0.546 176.109 176.519 0.226 0.000 1.362 509 W CA 0.350 57.904 57.345 0.348 0.000 1.234 509 W CB 0.730 30.411 29.460 0.368 0.000 1.248 509 W HN 0.551 nan 8.180 nan 0.000 0.546 510 D N 4.450 124.532 120.400 -0.529 0.000 2.479 510 D HA 0.012 4.669 4.640 0.029 0.000 0.218 510 D C 1.212 177.082 176.300 -0.716 0.000 1.131 510 D CA -0.013 53.743 54.000 -0.408 0.000 0.916 510 D CB 0.750 41.471 40.800 -0.131 0.000 1.022 510 D HN 0.402 nan 8.370 nan 0.000 0.515 511 S N 2.744 118.190 115.700 -0.423 0.000 2.500 511 S HA -0.229 4.258 4.470 0.029 0.000 0.239 511 S C 1.568 176.214 174.600 0.077 0.000 0.989 511 S CA 0.696 58.881 58.200 -0.025 0.000 0.951 511 S CB -0.136 63.190 63.200 0.209 0.000 0.759 511 S HN 0.550 nan 8.310 nan 0.000 0.523 512 Q N 0.821 120.544 119.800 -0.129 0.000 2.079 512 Q HA -0.071 4.286 4.340 0.029 0.000 0.200 512 Q C 1.546 177.363 176.000 -0.305 0.000 0.974 512 Q CA 1.457 57.105 55.803 -0.257 0.000 0.840 512 Q CB -0.273 28.111 28.738 -0.590 0.000 0.898 512 Q HN 0.802 nan 8.270 nan 0.000 0.430 513 H N -1.912 117.225 119.070 0.113 0.000 3.170 513 H HA 0.297 4.870 4.556 0.029 0.000 0.264 513 H C 0.490 175.830 175.328 0.020 0.000 1.113 513 H CA 0.490 56.606 56.048 0.114 0.000 1.194 513 H CB 1.163 30.927 29.762 0.002 0.000 1.553 513 H HN 0.319 nan 8.280 nan 0.000 0.538 514 G N 2.650 111.451 108.800 0.000 0.000 2.531 514 G HA2 -0.187 3.790 3.960 0.029 0.000 0.283 514 G HA3 -0.187 3.790 3.960 0.029 0.000 0.283 514 G C -0.303 174.370 174.900 -0.378 0.000 1.068 514 G CA 0.436 45.411 45.100 -0.209 0.000 1.273 514 G HN 0.663 nan 8.290 nan 0.000 0.532 515 E N -0.250 119.432 120.200 -0.863 0.000 2.389 515 E HA 0.587 4.954 4.350 0.029 0.000 0.281 515 E C -0.891 175.554 176.600 -0.259 0.000 1.072 515 E CA -1.322 54.879 56.400 -0.332 0.000 0.845 515 E CB 0.790 30.447 29.700 -0.072 0.000 1.239 515 E HN 0.310 nan 8.360 nan 0.000 0.434 516 L N 1.104 122.419 121.223 0.154 0.000 2.479 516 L HA 0.412 4.769 4.340 0.029 0.000 0.248 516 L C -0.246 176.834 176.870 0.349 0.000 1.205 516 L CA 0.331 55.366 54.840 0.326 0.000 0.817 516 L CB 0.514 42.789 42.059 0.361 0.000 1.162 516 L HN 0.559 nan 8.230 nan 0.000 0.486 517 E N 0.127 120.592 120.200 0.442 0.000 2.304 517 E HA 0.461 4.828 4.350 0.029 0.000 0.277 517 E C -0.845 175.958 176.600 0.338 0.000 0.898 517 E CA -0.498 56.145 56.400 0.405 0.000 0.764 517 E CB 1.731 31.731 29.700 0.501 0.000 1.216 517 E HN 0.652 nan 8.360 nan 0.000 0.419 518 G N 1.403 110.229 108.800 0.043 0.000 2.389 518 G HA2 0.620 4.597 3.960 0.029 0.000 0.328 518 G HA3 0.620 4.597 3.960 0.029 0.000 0.328 518 G C -1.280 173.316 174.900 -0.507 0.000 1.133 518 G CA -0.231 44.707 45.100 -0.271 0.000 0.891 518 G HN 0.274 nan 8.290 nan 0.000 0.485 519 Y N -0.431 119.736 120.300 -0.222 0.000 2.441 519 Y HA 0.404 4.972 4.550 0.029 0.000 0.334 519 Y C 0.352 176.194 175.900 -0.097 0.000 1.061 519 Y CA -1.077 56.976 58.100 -0.079 0.000 1.032 519 Y CB 1.965 40.431 38.460 0.011 0.000 1.266 519 Y HN 0.730 nan 8.280 nan 0.000 0.441 520 R N 1.804 122.337 120.500 0.054 0.000 2.590 520 R HA 0.531 4.888 4.340 0.029 0.000 0.274 520 R C 0.822 177.162 176.300 0.066 0.000 1.061 520 R CA 0.652 56.771 56.100 0.032 0.000 1.081 520 R CB 0.870 31.186 30.300 0.028 0.000 0.984 520 R HN 0.927 nan 8.270 nan 0.000 0.448 521 A N 3.188 126.035 122.820 0.044 0.000 1.873 521 A HA -0.241 4.097 4.320 0.029 0.000 0.211 521 A C 2.111 179.727 177.584 0.054 0.000 1.218 521 A CA 2.031 54.100 52.037 0.053 0.000 0.659 521 A CB -1.495 17.529 19.000 0.041 0.000 0.853 521 A HN 1.005 nan 8.150 nan 0.000 0.466 522 S N 0.266 115.990 115.700 0.040 0.000 2.389 522 S HA -0.332 4.155 4.470 0.029 0.000 0.229 522 S C 1.800 176.421 174.600 0.036 0.000 1.048 522 S CA 2.048 60.268 58.200 0.033 0.000 1.117 522 S CB -1.007 62.209 63.200 0.026 0.000 1.020 522 S HN 0.672 nan 8.310 nan 0.000 0.430 523 D N 1.852 122.276 120.400 0.040 0.000 2.137 523 D HA -0.040 4.617 4.640 0.029 0.000 0.193 523 D C 1.716 178.054 176.300 0.064 0.000 0.993 523 D CA 2.516 56.543 54.000 0.045 0.000 0.846 523 D CB -1.050 39.778 40.800 0.046 0.000 0.990 523 D HN 0.857 nan 8.370 nan 0.000 0.448 524 G N -0.075 108.786 108.800 0.102 0.000 2.184 524 G HA2 -0.234 3.744 3.960 0.029 0.000 0.206 524 G HA3 -0.234 3.744 3.960 0.029 0.000 0.206 524 G C 0.163 175.221 174.900 0.264 0.000 0.995 524 G CA 0.477 45.675 45.100 0.164 0.000 0.651 524 G HN 0.580 nan 8.290 nan 0.000 0.511 525 Q N 0.778 120.682 119.800 0.173 0.000 2.340 525 Q HA 0.460 4.817 4.340 0.029 0.000 0.249 525 Q C 0.596 176.637 176.000 0.069 0.000 0.957 525 Q CA -0.603 55.290 55.803 0.150 0.000 0.882 525 Q CB 0.343 29.130 28.738 0.082 0.000 1.235 525 Q HN 0.430 nan 8.270 nan 0.000 0.439 526 H N 4.821 123.800 119.070 -0.150 0.000 3.026 526 H HA 0.010 4.583 4.556 0.029 0.000 0.289 526 H C -0.080 175.092 175.328 -0.260 0.000 1.022 526 H CA 0.494 56.249 56.048 -0.487 0.000 1.477 526 H CB 0.462 29.964 29.762 -0.432 0.000 1.510 526 H HN 0.729 nan 8.280 nan 0.000 0.535 527 L N 4.369 125.219 121.223 -0.621 0.000 2.375 527 L HA 0.271 4.628 4.340 0.029 0.000 0.215 527 L C 1.404 177.928 176.870 -0.577 0.000 1.108 527 L CA 0.604 55.222 54.840 -0.370 0.000 0.830 527 L CB 0.046 42.032 42.059 -0.122 0.000 0.959 527 L HN 0.853 nan 8.230 nan 0.000 0.457 528 G N -0.807 107.251 108.800 -1.237 0.000 2.362 528 G HA2 0.099 4.076 3.960 0.029 0.000 0.288 528 G HA3 0.099 4.076 3.960 0.029 0.000 0.288 528 G C -1.428 173.262 174.900 -0.351 0.000 1.305 528 G CA -0.574 44.051 45.100 -0.792 0.000 0.910 528 G HN -0.096 nan 8.290 nan 0.000 0.518 529 S N -0.052 115.468 115.700 -0.300 0.000 2.552 529 S HA 0.826 5.313 4.470 0.029 0.000 0.314 529 S C -0.965 173.525 174.600 -0.183 0.000 1.099 529 S CA -0.529 57.657 58.200 -0.023 0.000 1.070 529 S CB 1.104 64.315 63.200 0.018 0.000 0.998 529 S HN 0.566 nan 8.310 nan 0.000 0.474 530 F N 0.973 120.960 119.950 0.060 0.000 2.585 530 F HA 0.598 5.143 4.527 0.029 0.000 0.350 530 F C 0.442 176.270 175.800 0.047 0.000 1.074 530 F CA -1.472 56.555 58.000 0.046 0.000 1.032 530 F CB 0.657 39.689 39.000 0.053 0.000 1.330 530 F HN 0.402 nan 8.300 nan 0.000 0.495 531 D N 0.548 121.086 120.400 0.230 0.000 2.391 531 D HA 0.337 4.994 4.640 0.029 0.000 0.245 531 D C -2.245 174.117 176.300 0.103 0.000 1.069 531 D CA -2.263 51.828 54.000 0.152 0.000 0.831 531 D CB 2.497 43.353 40.800 0.093 0.000 1.204 531 D HN 0.029 nan 8.370 nan 0.000 0.503 532 P HA -0.162 nan 4.420 nan 0.000 0.215 532 P C 1.314 178.589 177.300 -0.041 0.000 1.157 532 P CA 1.165 64.254 63.100 -0.020 0.000 0.874 532 P CB 0.372 32.059 31.700 -0.022 0.000 0.790 533 K N -0.641 119.756 120.400 -0.005 0.000 2.052 533 K HA -0.174 4.163 4.320 0.029 0.000 0.215 533 K C 2.150 178.737 176.600 -0.022 0.000 1.053 533 K CA 2.549 58.826 56.287 -0.016 0.000 0.934 533 K CB -1.589 30.913 32.500 0.003 0.000 0.717 533 K HN 0.378 nan 8.250 nan 0.000 0.450 534 T N -4.705 109.847 114.554 -0.003 0.000 3.087 534 T HA 0.245 4.612 4.350 0.029 0.000 0.237 534 T C 1.420 176.123 174.700 0.005 0.000 0.990 534 T CA 1.212 63.312 62.100 0.000 0.000 1.160 534 T CB 0.552 69.430 68.868 0.016 0.000 0.923 534 T HN 0.342 nan 8.240 nan 0.000 0.442 535 G N 1.620 110.447 108.800 0.044 0.000 2.168 535 G HA2 -0.144 3.833 3.960 0.029 0.000 0.197 535 G HA3 -0.144 3.833 3.960 0.029 0.000 0.197 535 G C -0.245 174.782 174.900 0.211 0.000 0.997 535 G CA -0.238 44.917 45.100 0.092 0.000 0.658 535 G HN 0.642 nan 8.290 nan 0.000 0.513 536 N N 1.383 120.157 118.700 0.123 0.000 2.513 536 N HA 0.275 5.032 4.740 0.029 0.000 0.268 536 N C 0.735 176.259 175.510 0.024 0.000 1.180 536 N CA 0.207 53.300 53.050 0.072 0.000 0.948 536 N CB 0.625 39.128 38.487 0.027 0.000 1.083 536 N HN 0.574 nan 8.380 nan 0.000 0.455 537 Q N 0.941 120.677 119.800 -0.106 0.000 2.535 537 Q HA 0.185 4.542 4.340 0.029 0.000 0.228 537 Q C 0.348 176.239 176.000 -0.182 0.000 1.062 537 Q CA 0.102 55.699 55.803 -0.342 0.000 0.967 537 Q CB 0.647 29.147 28.738 -0.395 0.000 1.273 537 Q HN 0.465 nan 8.270 nan 0.000 0.554 538 L N -0.464 120.642 121.223 -0.195 0.000 3.699 538 L HA 0.294 4.651 4.340 0.029 0.000 0.344 538 L C -0.887 175.918 176.870 -0.109 0.000 1.196 538 L CA 0.196 54.971 54.840 -0.109 0.000 1.202 538 L CB 0.704 42.720 42.059 -0.071 0.000 1.592 538 L HN 0.374 nan 8.230 nan 0.000 0.631 539 K N -0.313 119.998 120.400 -0.149 0.000 2.570 539 K HA 0.591 4.928 4.320 0.029 0.000 0.256 539 K C -0.313 176.215 176.600 -0.120 0.000 0.939 539 K CA -0.420 55.804 56.287 -0.104 0.000 0.833 539 K CB 2.091 34.552 32.500 -0.065 0.000 1.318 539 K HN -0.038 nan 8.250 nan 0.000 0.433 540 G N 2.023 110.782 108.800 -0.069 0.000 2.588 540 G HA2 0.393 4.370 3.960 0.029 0.000 0.281 540 G HA3 0.393 4.370 3.960 0.029 0.000 0.281 540 G C -2.486 172.458 174.900 0.073 0.000 1.236 540 G CA -1.186 43.883 45.100 -0.053 0.000 0.969 540 G HN 0.222 nan 8.290 nan 0.000 0.504 541 P HA 0.128 nan 4.420 nan 0.000 0.268 541 P C -0.851 176.527 177.300 0.129 0.000 1.205 541 P CA 0.154 63.366 63.100 0.188 0.000 0.771 541 P CB 0.830 32.569 31.700 0.064 0.000 0.858 542 D N 4.025 124.469 120.400 0.072 0.000 2.462 542 D HA 0.216 4.873 4.640 0.029 0.000 0.245 542 D C -2.022 174.230 176.300 -0.079 0.000 1.122 542 D CA -2.463 51.453 54.000 -0.139 0.000 0.864 542 D CB 1.297 41.865 40.800 -0.387 0.000 1.098 542 D HN 0.021 nan 8.370 nan 0.000 0.541 543 P HA -0.107 nan 4.420 nan 0.000 0.219 543 P C 1.031 178.324 177.300 -0.011 0.000 1.146 543 P CA 1.077 64.176 63.100 -0.002 0.000 0.808 543 P CB 0.400 32.100 31.700 0.000 0.000 0.779 544 K N -0.233 120.144 120.400 -0.038 0.000 2.026 544 K HA -0.074 4.264 4.320 0.029 0.000 0.208 544 K C 0.939 177.532 176.600 -0.012 0.000 1.048 544 K CA 0.895 57.166 56.287 -0.026 0.000 0.929 544 K CB -0.299 32.178 32.500 -0.039 0.000 0.713 544 K HN 0.200 nan 8.250 nan 0.000 0.439 545 R N 2.474 122.940 120.500 -0.057 0.000 2.347 545 R HA 0.070 4.427 4.340 0.029 0.000 0.304 545 R C -0.455 175.916 176.300 0.118 0.000 1.072 545 R CA 0.009 56.104 56.100 -0.008 0.000 0.980 545 R CB 0.250 30.444 30.300 -0.178 0.000 0.986 545 R HN 0.414 nan 8.270 nan 0.000 0.448 546 N N 1.219 120.066 118.700 0.245 0.000 3.127 546 N HA 0.256 5.013 4.740 0.029 0.000 0.239 546 N C -0.778 174.930 175.510 0.331 0.000 1.407 546 N CA -0.958 52.299 53.050 0.345 0.000 0.891 546 N CB 0.896 39.490 38.487 0.178 0.000 1.447 546 N HN 0.539 nan 8.380 nan 0.000 0.507 547 I N -4.523 116.224 120.570 0.296 0.000 2.884 547 I HA 0.382 4.569 4.170 0.029 0.000 0.317 547 I C -0.355 175.733 176.117 -0.049 0.000 1.498 547 I CA -0.654 60.711 61.300 0.108 0.000 0.796 547 I CB 0.985 39.086 38.000 0.168 0.000 2.162 547 I HN 0.526 nan 8.210 nan 0.000 0.603 548 K N 2.859 123.223 120.400 -0.061 0.000 3.245 548 K HA 0.157 4.494 4.320 0.029 0.000 0.285 548 K C 0.025 176.451 176.600 -0.290 0.000 1.156 548 K CA 0.120 56.344 56.287 -0.105 0.000 1.162 548 K CB 0.064 32.540 32.500 -0.040 0.000 1.365 548 K HN 0.556 nan 8.250 nan 0.000 0.316 549 K N 0.490 120.468 120.400 -0.703 0.000 2.469 549 K HA 0.126 4.463 4.320 0.029 0.000 0.204 549 K C -1.298 174.520 176.600 -1.303 0.000 1.047 549 K CA -0.189 55.472 56.287 -1.043 0.000 1.072 549 K CB 0.686 32.444 32.500 -1.237 0.000 0.863 549 K HN 0.113 nan 8.250 nan 0.000 0.530 550 Y N 0.123 120.405 120.300 -0.029 0.000 2.330 550 Y HA 0.294 4.861 4.550 0.029 0.000 0.324 550 Y C -0.134 175.755 175.900 -0.018 0.000 1.093 550 Y CA -1.743 56.339 58.100 -0.030 0.000 1.103 550 Y CB 0.418 38.847 38.460 -0.051 0.000 1.183 550 Y HN -0.259 nan 8.280 nan 0.000 0.433 551 L N 0.000 121.282 121.223 0.098 0.000 2.949 551 L HA 0.000 4.357 4.340 0.029 0.000 0.249 551 L CA 0.000 54.876 54.840 0.060 0.000 0.813 551 L CB 0.000 42.085 42.059 0.043 0.000 0.961 551 L HN 0.000 nan 8.230 nan 0.000 0.502