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_A 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 0.908 5.228 4.320 0.000 0.000 0.239 85 A C 1.198 178.779 177.584 -0.005 0.000 1.794 85 A CA -0.024 52.011 52.037 -0.003 0.000 0.853 85 A CB -0.851 18.148 19.000 -0.002 0.000 1.725 85 A HN 2.715 nan 8.150 nan 0.000 0.648 86 A N 0.381 123.197 122.820 -0.006 0.000 2.547 86 A HA 0.320 4.641 4.320 0.000 0.000 0.269 86 A C -2.109 175.466 177.584 -0.015 0.000 1.041 86 A CA -0.198 51.834 52.037 -0.009 0.000 0.855 86 A CB -1.180 17.816 19.000 -0.007 0.000 0.934 86 A HN 0.351 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 30.867 31.700 -0.014 0.000 1.897 88 V N -0.687 119.199 119.914 -0.047 0.000 3.099 88 V HA 0.169 4.289 4.120 0.000 0.000 0.283 88 V C 0.514 176.535 176.094 -0.121 0.000 1.363 88 V CA 0.305 62.559 62.300 -0.077 0.000 1.422 88 V CB -0.529 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 3.634 126.319 122.820 -0.225 0.000 3.458 89 A HA 0.926 5.246 4.320 0.000 0.000 0.205 89 A C -0.099 177.242 177.584 -0.404 0.000 1.060 89 A CA -0.437 51.397 52.037 -0.338 0.000 0.829 89 A CB 0.429 19.048 19.000 -0.635 0.000 1.419 89 A HN 1.515 nan 8.150 nan 0.000 0.644 90 F N 0.897 120.741 119.950 -0.177 0.000 2.541 90 F HA 0.510 5.037 4.527 0.000 0.000 0.378 90 F C 1.014 176.335 175.800 -0.798 0.000 1.068 90 F CA -0.693 57.125 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 0.578 nan 8.300 nan 0.000 0.555 91 G N 2.968 111.459 108.800 -0.514 0.000 2.690 91 G HA2 0.379 4.340 3.960 0.000 0.000 0.239 91 G HA3 0.379 4.340 3.960 0.000 0.000 0.239 91 G C -1.166 173.283 174.900 -0.752 0.000 1.233 91 G CA -0.445 44.208 45.100 -0.744 0.000 0.847 91 G HN 0.784 nan 8.290 nan 0.000 0.588 92 F N -1.887 118.108 119.950 0.074 0.000 2.725 92 F HA 0.498 5.025 4.527 0.000 0.000 0.309 92 F C -2.804 173.025 175.800 0.047 0.000 1.132 92 F CA -2.527 55.519 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 0.337 nan 4.420 nan 0.000 0.258 93 P C -0.275 177.116 177.300 0.152 0.000 1.251 93 P CA 1.139 64.343 63.100 0.173 0.000 0.694 93 P CB 0.271 32.046 31.700 0.126 0.000 1.439 94 A N -0.431 122.463 122.820 0.124 0.000 3.154 94 A HA 0.486 4.807 4.320 0.000 0.000 0.310 94 A C 0.238 177.919 177.584 0.162 0.000 1.093 94 A CA -0.443 51.661 52.037 0.112 0.000 1.006 94 A CB -1.416 17.644 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 5.167 4.340 0.000 0.000 0.267 95 L C -0.099 176.683 176.870 -0.146 0.000 1.036 95 L CA -0.817 54.040 54.840 0.028 0.000 0.829 95 L CB 1.432 43.441 42.059 -0.084 0.000 1.437 95 L HN 0.086 nan 8.230 nan 0.000 0.488 96 S N 0.187 115.562 115.700 -0.541 0.000 2.499 96 S HA 0.340 4.810 4.470 0.000 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 0.750 63.557 63.200 -0.654 0.000 0.937 96 S HN 0.703 nan 8.310 nan 0.000 0.490 97 T N 3.141 117.527 114.554 -0.280 0.000 3.064 97 T HA 0.408 4.758 4.350 0.000 0.000 0.367 97 T C -3.117 171.488 174.700 -0.159 0.000 1.202 97 T CA -2.343 59.587 62.100 -0.283 0.000 1.133 97 T CB 0.218 68.689 68.868 -0.662 0.000 1.074 97 T HN 0.185 nan 8.240 nan 0.000 0.519 98 P HA 0.341 nan 4.420 nan 0.000 0.269 98 P C 0.065 177.380 177.300 0.026 0.000 1.252 98 P CA 0.146 63.231 63.100 -0.024 0.000 0.780 98 P CB 0.682 32.376 31.700 -0.011 0.000 0.829 99 G N 2.800 111.595 108.800 -0.009 0.000 2.420 99 G HA2 0.556 4.516 3.960 0.000 0.000 0.331 99 G HA3 0.556 4.516 3.960 0.000 0.000 0.331 99 G C -0.877 174.028 174.900 0.008 0.000 1.168 99 G CA -0.736 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 1.527 124.360 122.820 0.021 0.000 2.391 100 A HA 0.589 4.909 4.320 0.000 0.000 0.316 100 A C 1.658 179.246 177.584 0.007 0.000 1.381 100 A CA 0.558 52.604 52.037 0.016 0.000 0.998 100 A CB -0.305 18.711 19.000 0.026 0.000 1.147 100 A HN 2.088 nan 8.150 nan 0.000 0.545 101 G N 3.266 112.067 108.800 0.001 0.000 3.400 101 G HA2 -0.288 3.672 3.960 0.000 0.000 0.348 101 G HA3 -0.288 3.672 3.960 0.000 0.000 0.348 101 G C 1.946 176.845 174.900 -0.001 0.000 1.709 101 G CA 2.442 47.542 45.100 -0.001 0.000 1.880 101 G HN 2.257 nan 8.290 nan 0.000 1.081 102 G N -0.176 108.625 108.800 0.002 0.000 3.159 102 G HA2 -0.340 3.620 3.960 0.000 0.000 0.338 102 G HA3 -0.340 3.620 3.960 0.000 0.000 0.338 102 G C 1.288 176.188 174.900 -0.001 0.000 1.618 102 G CA 2.214 47.314 45.100 0.001 0.000 1.726 102 G HN 1.519 nan 8.290 nan 0.000 0.932 103 L N 0.254 121.475 121.223 -0.004 0.000 3.699 103 L HA 0.579 4.920 4.340 0.000 0.000 0.344 103 L C 0.793 177.659 176.870 -0.006 0.000 1.196 103 L CA 0.436 55.274 54.840 -0.004 0.000 1.202 103 L CB 0.517 42.573 42.059 -0.005 0.000 1.592 103 L HN 1.651 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 -0.030 4.291 4.320 0.000 0.000 0.304 104 A C -0.492 177.081 177.584 -0.018 0.000 0.927 104 A CA 0.425 52.450 52.037 -0.020 0.000 0.514 104 A CB -1.316 17.672 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 5.001 4.120 0.000 0.000 0.312 105 V C 0.486 176.593 176.094 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 34.106 31.823 -0.027 0.000 1.010 105 V HN 1.962 nan 8.190 nan 0.000 0.433 106 S N 3.760 119.495 115.700 0.058 0.000 2.500 106 S HA 0.784 5.254 4.470 0.000 0.000 0.301 106 S C -0.943 173.764 174.600 0.178 0.000 1.092 106 S CA -0.626 57.675 58.200 0.168 0.000 1.030 106 S CB 1.510 64.774 63.200 0.106 0.000 1.031 106 S HN 0.575 nan 8.310 nan 0.000 0.483 107 I N 2.959 123.694 120.570 0.275 0.000 2.623 107 I HA 0.224 4.394 4.170 0.000 0.000 0.275 107 I C 0.198 176.281 176.117 -0.056 0.000 1.108 107 I CA -0.311 60.954 61.300 -0.058 0.000 1.120 107 I CB 1.449 39.247 38.000 -0.337 0.000 1.249 107 I HN 0.797 nan 8.210 nan 0.000 0.500 108 S N 4.633 120.424 115.700 0.153 0.000 2.528 108 S HA 0.538 5.008 4.470 0.000 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 0.914 64.226 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 4.924 4.320 0.000 0.000 0.316 109 A C 0.876 178.481 177.584 0.036 0.000 1.381 109 A CA -0.283 51.760 52.037 0.010 0.000 0.998 109 A CB -0.450 18.551 19.000 0.003 0.000 1.147 109 A HN 1.142 nan 8.150 nan 0.000 0.545 110 G N 1.326 110.134 108.800 0.012 0.000 2.353 110 G HA2 0.591 4.551 3.960 0.000 0.000 0.239 110 G HA3 0.591 4.551 3.960 0.000 0.000 0.239 110 G C 0.171 175.081 174.900 0.017 0.000 1.295 110 G CA 0.685 45.792 45.100 0.012 0.000 0.884 110 G HN 2.104 nan 8.290 nan 0.000 0.537 111 A N 1.501 124.336 122.820 0.025 0.000 2.574 111 A HA 0.469 4.789 4.320 0.000 0.000 0.298 111 A C -0.858 176.745 177.584 0.030 0.000 0.987 111 A CA -0.866 51.185 52.037 0.025 0.000 0.678 111 A CB 0.233 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 1.694 122.932 121.223 0.025 0.000 2.467 112 L HA 0.401 4.741 4.340 0.000 0.000 0.270 112 L C 1.483 178.373 176.870 0.032 0.000 1.205 112 L CA 0.934 55.790 54.840 0.027 0.000 0.828 112 L CB 0.679 42.749 42.059 0.019 0.000 1.101 112 L HN 0.946 nan 8.230 nan 0.000 0.479 113 S N 1.311 117.031 115.700 0.034 0.000 2.642 113 S HA 0.263 4.733 4.470 0.000 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 2.808 125.652 122.820 0.040 0.000 2.332 114 A HA 0.694 5.014 4.320 0.000 0.000 0.258 114 A C 1.474 179.076 177.584 0.028 0.000 1.087 114 A CA -0.271 51.788 52.037 0.037 0.000 0.802 114 A CB -0.220 18.809 19.000 0.049 0.000 1.042 114 A HN 1.586 nan 8.150 nan 0.000 0.489 115 A N 0.938 123.772 122.820 0.023 0.000 2.119 115 A HA 0.060 4.380 4.320 0.000 0.000 0.217 115 A C 1.700 179.294 177.584 0.016 0.000 1.153 115 A CA 1.503 53.549 52.037 0.016 0.000 0.692 115 A CB -1.054 17.954 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 4.071 4.170 0.000 0.000 0.231 116 I C 2.257 178.378 176.117 0.007 0.000 1.052 116 I CA 1.670 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 0.370 123.198 122.820 0.012 0.000 2.309 117 A HA -0.236 4.084 4.320 0.000 0.000 0.210 117 A C 1.905 179.484 177.584 -0.008 0.000 1.216 117 A CA 1.580 53.610 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 0.843 121.242 120.400 -0.002 0.000 2.371 118 D HA -0.135 4.505 4.640 0.000 0.000 0.221 118 D C 1.725 178.020 176.300 -0.008 0.000 0.986 118 D CA 1.066 55.065 54.000 -0.002 0.000 0.899 118 D CB -0.167 40.634 40.800 0.001 0.000 0.902 118 D HN 0.556 nan 8.370 nan 0.000 0.530 119 I N -1.131 119.430 120.570 -0.015 0.000 2.502 119 I HA -0.284 3.886 4.170 0.000 0.000 0.258 119 I C 2.072 178.187 176.117 -0.004 0.000 1.172 119 I CA 0.728 62.020 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 1.519 121.115 119.600 -0.007 0.000 2.192 120 M HA -0.212 4.268 4.480 0.000 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 4.232 4.320 0.000 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 -1.113 17.874 19.000 -0.021 0.000 0.831 121 A HN 0.507 nan 8.150 nan 0.000 0.444 122 A N -0.904 121.907 122.820 -0.015 0.000 1.969 122 A HA 0.059 4.379 4.320 0.000 0.000 0.218 122 A C 2.114 179.719 177.584 0.035 0.000 1.169 122 A CA 1.646 53.680 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 0.323 121.582 121.223 0.059 0.000 1.943 123 L HA -0.185 4.155 4.340 0.000 0.000 0.215 123 L C 2.156 179.076 176.870 0.083 0.000 1.074 123 L CA 2.529 57.455 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 0.426 120.816 120.400 -0.016 0.000 2.374 124 K HA -0.123 4.197 4.320 0.000 0.000 0.202 124 K C 0.954 177.382 176.600 -0.287 0.000 1.044 124 K CA 0.576 56.809 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 0.602 nan 8.250 nan 0.000 0.474 125 G N 3.668 112.214 108.800 -0.423 0.000 2.113 125 G HA2 -0.056 3.904 3.960 0.000 0.000 0.263 125 G HA3 -0.056 3.904 3.960 0.000 0.000 0.263 125 G C -2.343 171.853 174.900 -1.172 0.000 0.954 125 G CA -0.787 43.885 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 -0.269 31.295 31.700 -0.227 0.000 1.023 127 F N 1.746 121.643 119.950 -0.087 0.000 2.557 127 F HA 0.423 4.950 4.527 0.000 0.000 0.336 127 F C 1.278 177.119 175.800 0.069 0.000 1.058 127 F CA -1.341 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 0.885 121.508 120.400 0.371 0.000 2.518 128 K HA -0.049 4.271 4.320 0.000 0.000 0.276 128 K C -0.460 176.422 176.600 0.471 0.000 0.974 128 K CA 0.045 56.556 56.287 0.375 0.000 0.986 128 K CB 0.068 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 1.353 121.433 119.950 0.217 0.000 2.593 129 F HA 0.170 4.697 4.527 0.000 0.000 0.393 129 F C 0.913 176.777 175.800 0.107 0.000 1.037 129 F CA 1.642 59.735 58.000 0.154 0.000 1.195 129 F CB 0.009 39.052 39.000 0.071 0.000 1.034 129 F HN 0.618 nan 8.300 nan 0.000 0.552 130 G N 4.644 113.178 108.800 -0.444 0.000 2.321 130 G HA2 0.393 4.353 3.960 0.000 0.000 0.296 130 G HA3 0.393 4.353 3.960 0.000 0.000 0.296 130 G C -2.456 172.124 174.900 -0.535 0.000 1.287 130 G CA -0.834 43.970 45.100 -0.494 0.000 0.846 130 G HN 0.838 nan 8.290 nan 0.000 0.508 131 L N 0.621 121.483 121.223 -0.602 0.000 2.384 131 L HA 0.774 5.114 4.340 0.000 0.000 0.261 131 L C -1.253 175.416 176.870 -0.336 0.000 1.024 131 L CA -1.104 53.531 54.840 -0.343 0.000 0.899 131 L CB 0.007 41.894 42.059 -0.287 0.000 1.243 131 L HN 0.530 nan 8.230 nan 0.000 0.449 132 W N 3.281 124.534 121.300 -0.078 0.000 2.390 132 W HA 0.865 5.525 4.660 0.000 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 1.433 30.816 29.460 -0.128 0.000 1.278 132 W HN 0.703 nan 8.180 nan 0.000 0.653 133 G N -0.868 108.078 108.800 0.245 0.000 2.600 133 G HA2 0.602 4.562 3.960 0.000 0.000 0.293 133 G HA3 0.602 4.562 3.960 0.000 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 0.327 120.257 119.914 0.027 0.000 2.623 134 V HA 0.664 4.784 4.120 0.000 0.000 0.304 134 V C 0.494 176.565 176.094 -0.037 0.000 1.054 134 V CA -0.527 61.770 62.300 -0.005 0.000 0.882 134 V CB 1.462 33.278 31.823 -0.012 0.000 1.002 134 V HN 1.468 nan 8.190 nan 0.000 0.424 135 A N 5.083 127.881 122.820 -0.037 0.000 2.522 135 A HA 0.440 4.760 4.320 0.000 0.000 0.256 135 A C 0.821 178.340 177.584 -0.109 0.000 1.086 135 A CA 0.180 52.185 52.037 -0.054 0.000 0.763 135 A CB 0.050 19.033 19.000 -0.028 0.000 1.024 135 A HN 0.882 nan 8.150 nan 0.000 0.502 136 L N 1.851 122.957 121.223 -0.195 0.000 2.042 136 L HA 0.096 4.436 4.340 0.000 0.000 0.204 136 L C 0.508 177.169 176.870 -0.347 0.000 1.130 136 L CA 0.907 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 -0.920 119.371 120.300 -0.016 0.000 2.565 137 Y HA 0.591 5.141 4.550 0.000 0.000 0.325 137 Y C 0.621 176.510 175.900 -0.017 0.000 1.221 137 Y CA -1.121 56.968 58.100 -0.017 0.000 1.316 137 Y CB 0.239 38.684 38.460 -0.024 0.000 1.404 137 Y HN -0.017 nan 8.280 nan 0.000 0.527 138 G N -0.385 108.517 108.800 0.172 0.000 2.481 138 G HA2 0.608 4.568 3.960 0.000 0.000 0.315 138 G HA3 0.608 4.568 3.960 0.000 0.000 0.315 138 G C -1.700 173.233 174.900 0.055 0.000 1.231 138 G CA -0.725 44.424 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 5.003 4.120 0.000 0.000 0.318 139 V C -0.130 175.968 176.094 0.008 0.000 1.085 139 V CA -0.513 61.795 62.300 0.014 0.000 0.998 139 V CB 1.326 33.155 31.823 0.010 0.000 1.063 139 V HN 1.048 nan 8.190 nan 0.000 0.447 140 L N -0.333 120.890 121.223 0.001 0.000 3.207 140 L HA 0.518 4.859 4.340 0.000 0.000 0.286 140 L C -3.055 173.813 176.870 -0.003 0.000 0.968 140 L CA -1.679 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 0.631 177.928 177.300 -0.005 0.000 1.054 141 P CA 0.913 64.011 63.100 -0.003 0.000 1.244 141 P CB 0.184 31.882 31.700 -0.002 0.000 1.310 142 S N 2.379 118.076 115.700 -0.006 0.000 2.459 142 S HA -0.159 4.311 4.470 0.000 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 -0.906 118.892 119.800 -0.003 0.000 1.562 143 Q HA 0.317 4.657 4.340 0.000 0.000 0.145 143 Q C -0.091 175.909 176.000 -0.000 0.000 0.425 143 Q CA -0.319 55.483 55.803 -0.002 0.000 0.737 143 Q CB -0.282 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 2.105 122.676 120.570 0.002 0.000 2.779 144 I HA 0.188 4.358 4.170 0.000 0.000 0.285 144 I C 0.505 176.623 176.117 0.002 0.000 1.134 144 I CA 0.653 61.955 61.300 0.003 0.000 1.398 144 I CB 1.285 39.288 38.000 0.005 0.000 1.404 144 I HN 0.552 nan 8.210 nan 0.000 0.587 145 A N 7.154 129.975 122.820 0.002 0.000 2.478 145 A HA 0.104 4.424 4.320 0.000 0.000 0.239 145 A C 0.294 177.879 177.584 0.002 0.000 1.480 145 A CA 0.318 52.357 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 4.688 4.320 0.000 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 1.893 122.293 120.400 0.001 0.000 2.249 147 D HA 0.274 4.914 4.640 0.000 0.000 0.246 147 D C -1.232 175.068 176.300 -0.001 0.000 1.114 147 D CA -0.250 53.750 54.000 -0.000 0.000 0.854 147 D CB 1.193 41.993 40.800 0.000 0.000 1.132 147 D HN 0.433 nan 8.370 nan 0.000 0.461 148 D N 1.627 122.025 120.400 -0.003 0.000 2.990 148 D HA 0.370 5.010 4.640 0.000 0.000 0.227 148 D C -2.703 173.588 176.300 -0.014 0.000 1.249 148 D CA -1.461 52.535 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 -0.906 176.363 177.300 -0.050 0.000 1.307 149 P CA -0.723 62.357 63.100 -0.033 0.000 0.773 149 P CB 1.000 32.680 31.700 -0.033 0.000 1.265 150 N N 0.348 119.009 118.700 -0.066 0.000 2.407 150 N HA 0.242 4.983 4.740 0.000 0.000 0.277 150 N C -0.041 175.395 175.510 -0.123 0.000 0.995 150 N CA -0.639 52.355 53.050 -0.093 0.000 0.903 150 N CB 1.070 39.510 38.487 -0.079 0.000 1.218 150 N HN 0.249 nan 8.380 nan 0.000 0.487 151 M N 1.977 121.478 119.600 -0.165 0.000 3.607 151 M HA 0.246 4.726 4.480 0.000 0.000 0.206 151 M C 0.612 176.776 176.300 -0.228 0.000 1.314 151 M CA -0.354 54.830 55.300 -0.193 0.000 1.526 151 M CB 0.076 32.563 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 4.544 4.480 0.000 0.000 0.233 152 M C -0.124 176.075 176.300 -0.168 0.000 1.712 152 M CA 0.653 55.871 55.300 -0.136 0.000 1.722 152 M CB -0.917 31.663 32.600 -0.033 0.000 1.419 152 M HN 0.629 nan 8.290 nan 0.000 0.508 153 S N 4.088 119.687 115.700 -0.168 0.000 2.669 153 S HA 0.720 5.190 4.470 0.000 0.000 0.270 153 S C -0.593 173.983 174.600 -0.041 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 1.723 122.128 120.400 0.008 0.000 2.577 154 K HA 0.364 4.684 4.320 0.000 0.000 0.267 154 K C -0.986 175.694 176.600 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 1.916 122.556 120.570 0.117 0.000 3.347 155 I HA -0.151 4.019 4.170 0.000 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 0.497 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 7.003 126.989 119.914 0.120 0.000 2.405 156 V HA 0.190 4.310 4.120 0.000 0.000 0.264 156 V C 0.711 176.830 176.094 0.042 0.000 1.048 156 V CA 0.515 62.865 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 1.186 115.750 114.554 0.017 0.000 3.328 157 T HA 0.024 4.375 4.350 0.000 0.000 0.305 157 T C 1.238 175.920 174.700 -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 4.806 4.470 0.000 0.000 0.217 158 S C 0.285 174.812 174.600 -0.121 0.000 0.996 158 S CA -0.404 57.722 58.200 -0.123 0.000 0.921 158 S CB -0.075 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 3.188 124.361 121.223 -0.085 0.000 2.360 159 L HA 0.426 4.766 4.340 0.000 0.000 0.276 159 L C -1.771 175.076 176.870 -0.038 0.000 1.121 159 L CA -1.888 52.915 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 -0.809 176.483 177.300 -0.013 0.000 1.162 160 P CA 0.650 63.738 63.100 -0.021 0.000 0.759 160 P CB 0.328 32.018 31.700 -0.016 0.000 0.813 161 A N -0.510 122.303 122.820 -0.011 0.000 1.756 161 A HA 0.352 4.672 4.320 0.000 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 -0.350 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 1.375 121.777 120.400 0.003 0.000 2.490 162 D HA 0.784 5.424 4.640 0.000 0.000 0.232 162 D C -0.590 175.717 176.300 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 -0.094 120.315 120.400 0.015 0.000 2.725 163 D HA 0.235 4.875 4.640 0.000 0.000 0.292 163 D C -0.500 175.810 176.300 0.018 0.000 1.288 163 D CA -0.585 53.422 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 4.256 4.170 0.000 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 36.364 38.000 0.009 0.000 1.448 164 I HN 0.416 nan 8.210 nan 0.000 0.776 165 T N -0.544 114.019 114.554 0.016 0.000 2.558 165 T HA -0.054 4.296 4.350 0.000 0.000 0.363 165 T C 0.561 175.270 174.700 0.014 0.000 1.069 165 T CA -0.506 61.602 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 0.429 120.636 120.200 0.012 0.000 2.392 166 E HA 0.058 4.408 4.350 0.000 0.000 0.264 166 E C 1.308 177.916 176.600 0.013 0.000 1.024 166 E CA 0.018 56.425 56.400 0.011 0.000 0.903 166 E CB 1.116 30.822 29.700 0.009 0.000 0.963 166 E HN 0.741 nan 8.360 nan 0.000 0.432 167 S N 3.268 118.975 115.700 0.012 0.000 2.419 167 S HA -0.094 4.376 4.470 0.000 0.000 0.235 167 S C -0.824 173.783 174.600 0.011 0.000 1.019 167 S CA 0.904 59.112 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 0.733 63.838 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 -0.057 119.865 119.914 0.013 0.000 2.406 169 V HA 0.166 4.286 4.120 0.000 0.000 0.272 169 V C 1.306 177.411 176.094 0.019 0.000 1.043 169 V CA 0.420 62.730 62.300 0.016 0.000 0.915 169 V CB 1.109 32.942 31.823 0.016 0.000 0.988 169 V HN -0.018 nan 8.190 nan 0.000 0.466 170 S N 3.181 118.893 115.700 0.021 0.000 2.539 170 S HA 0.235 4.705 4.470 0.000 0.000 0.221 170 S C 0.539 175.162 174.600 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 63.347 63.200 0.020 0.000 0.832 170 S HN 0.727 nan 8.310 nan 0.000 0.492 171 S N 1.389 117.110 115.700 0.036 0.000 2.571 171 S HA 0.683 5.153 4.470 0.000 0.000 0.284 171 S C -1.284 173.336 174.600 0.033 0.000 1.128 171 S CA -0.724 57.502 58.200 0.043 0.000 0.970 171 S CB 1.839 65.064 63.200 0.043 0.000 1.039 171 S HN 0.470 nan 8.310 nan 0.000 0.485 172 L N 2.690 123.932 121.223 0.032 0.000 2.388 172 L HA 0.854 5.194 4.340 0.000 0.000 0.264 172 L C -3.181 173.692 176.870 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 0.567 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 -0.212 62.881 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 -2.810 118.378 121.223 -0.059 0.000 2.700 174 L HA 0.390 4.730 4.340 0.000 0.000 0.255 174 L C -0.164 176.657 176.870 -0.082 0.000 0.933 174 L CA -0.248 54.528 54.840 -0.106 0.000 0.920 174 L CB 0.284 42.216 42.059 -0.212 0.000 1.472 174 L HN 0.039 nan 8.230 nan 0.000 0.426 175 D N 0.574 120.927 120.400 -0.078 0.000 2.347 175 D HA 0.070 4.710 4.640 0.000 0.000 0.215 175 D C -0.153 176.119 176.300 -0.047 0.000 0.976 175 D CA 1.196 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 -0.934 119.413 120.400 -0.088 0.000 2.542 176 K HA 0.762 5.083 4.320 0.000 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 2.185 34.658 32.500 -0.045 0.000 1.345 176 K HN -0.176 nan 8.250 nan 0.000 0.432 177 A N 1.602 124.380 122.820 -0.069 0.000 2.319 177 A HA 0.493 4.814 4.320 0.000 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 1.090 20.048 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 3.407 178 T HA 0.089 4.439 4.350 0.000 0.000 0.204 178 T C 0.966 175.654 174.700 -0.021 0.000 0.879 178 T CA 0.721 62.901 62.100 0.134 0.000 2.438 178 T CB -0.951 68.011 68.868 0.156 0.000 1.594 178 T HN 0.850 nan 8.240 nan 0.000 0.353 179 V N 3.134 122.995 119.914 -0.088 0.000 2.899 179 V HA -0.018 4.102 4.120 0.000 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 -1.581 30.120 31.823 -0.204 0.000 0.814 179 V HN 0.760 nan 8.190 nan 0.000 0.457 180 N N 2.626 121.243 118.700 -0.138 0.000 2.599 180 N HA 0.310 5.050 4.740 0.000 0.000 0.283 180 N C -0.787 174.665 175.510 -0.097 0.000 1.160 180 N CA -0.596 52.350 53.050 -0.174 0.000 0.869 180 N CB 1.961 40.315 38.487 -0.222 0.000 1.448 180 N HN 0.433 nan 8.380 nan 0.000 0.535 181 V N 0.419 120.287 119.914 -0.076 0.000 2.400 181 V HA 0.288 4.408 4.120 0.000 0.000 0.263 181 V C 0.314 176.397 176.094 -0.018 0.000 1.026 181 V CA -0.376 61.903 62.300 -0.035 0.000 1.077 181 V CB -0.407 31.404 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 5.255 4.740 0.000 0.000 0.285 182 N C -0.853 174.658 175.510 0.001 0.000 1.008 182 N CA -0.622 52.431 53.050 0.005 0.000 0.880 182 N CB 2.113 40.605 38.487 0.007 0.000 1.239 182 N HN 0.473 nan 8.380 nan 0.000 0.484 183 V N 5.268 125.184 119.914 0.003 0.000 2.218 183 V HA 0.310 4.430 4.120 0.000 0.000 0.261 183 V C 1.340 177.431 176.094 -0.004 0.000 1.142 183 V CA -0.545 61.755 62.300 -0.000 0.000 0.965 183 V CB 0.156 31.980 31.823 0.001 0.000 1.190 183 V HN 0.692 nan 8.190 nan 0.000 0.478 184 R N 2.145 122.642 120.500 -0.005 0.000 1.633 184 R HA 0.046 4.386 4.340 0.000 0.000 0.129 184 R C 1.921 178.216 176.300 -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 0.414 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 3.942 4.120 0.000 0.000 0.244 185 V C 1.612 177.705 176.094 -0.002 0.000 1.045 185 V CA 2.305 64.603 62.300 -0.004 0.000 1.000 185 V CB -0.352 31.470 31.823 -0.002 0.000 0.635 185 V HN 0.520 nan 8.190 nan 0.000 0.445 186 V N -2.296 117.618 119.914 -0.000 0.000 3.861 186 V HA 0.491 4.611 4.120 0.000 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 0.206 32.029 31.823 0.001 0.000 1.098 186 V HN 0.539 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 0.389 5.030 4.640 0.000 0.000 0.283 187 D C -1.523 174.780 176.300 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 0.686 121.090 120.400 0.005 0.000 2.344 188 D HA 0.175 4.815 4.640 0.000 0.000 0.253 188 D C -0.447 175.860 176.300 0.011 0.000 1.255 188 D CA -0.019 53.984 54.000 0.005 0.000 0.894 188 D CB 0.712 41.514 40.800 0.003 0.000 1.067 188 D HN 0.069 nan 8.370 nan 0.000 0.492 189 V N 5.781 125.699 119.914 0.008 0.000 2.287 189 V HA -0.032 4.088 4.120 0.000 0.000 0.246 189 V C 1.665 177.769 176.094 0.016 0.000 1.165 189 V CA -0.162 62.145 62.300 0.011 0.000 1.088 189 V CB 0.446 32.267 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 4.170 4.320 0.000 0.000 0.198 190 K C 0.416 177.056 176.600 0.068 0.000 1.046 190 K CA 1.305 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 0.779 nan 8.250 nan 0.000 0.487 191 D N -1.758 118.653 120.400 0.018 0.000 2.884 191 D HA 0.093 4.733 4.640 0.000 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 41.892 40.800 -0.054 0.000 1.436 191 D HN 0.138 nan 8.370 nan 0.000 0.441 192 E N 0.391 120.541 120.200 -0.083 0.000 2.423 192 E HA 0.332 4.682 4.350 0.000 0.000 0.280 192 E C -1.046 175.524 176.600 -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 4.510 4.340 0.000 0.000 0.224 193 R C -0.771 175.558 176.300 0.047 0.000 1.525 193 R CA -0.276 55.827 56.100 0.005 0.000 1.364 193 R CB 0.095 30.401 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 4.421 4.340 0.000 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 1.036 29.840 28.738 0.110 0.000 1.196 194 Q HN 0.526 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 4.731 4.740 0.000 0.000 0.226 195 N C -0.184 175.366 175.510 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 1.530 122.176 120.570 0.126 0.000 3.437 196 I HA 0.089 4.259 4.170 0.000 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 1.429 117.089 115.700 -0.066 0.000 2.926 197 S HA 0.116 4.586 4.470 0.000 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 2.811 122.451 119.914 -0.456 0.000 2.818 198 V HA 0.067 4.187 4.120 0.000 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 1.840 33.462 31.823 -0.335 0.000 1.100 198 V HN 0.373 nan 8.190 nan 0.000 0.447 199 V N 3.864 123.778 119.914 0.001 0.000 3.032 199 V HA 0.471 4.591 4.120 0.000 0.000 0.307 199 V C 0.518 176.622 176.094 0.016 0.000 1.097 199 V CA 0.366 62.681 62.300 0.024 0.000 1.191 199 V CB 1.192 33.048 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 5.188 4.470 0.000 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 1.852 65.091 63.200 0.065 0.000 1.105 200 S HN 1.247 nan 8.310 nan 0.000 0.465 201 G N 0.423 109.249 108.800 0.044 0.000 2.569 201 G HA2 0.833 4.793 3.960 0.000 0.000 0.300 201 G HA3 0.833 4.793 3.960 0.000 0.000 0.300 201 G C -1.517 173.414 174.900 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 0.453 120.397 119.914 0.050 0.000 3.232 202 V HA 0.559 4.680 4.120 0.000 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 3.156 35.020 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 0.802 120.462 119.600 0.100 0.000 2.035 204 M HA 0.269 4.749 4.480 0.000 0.000 0.286 204 M C -0.283 176.050 176.300 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 34.051 32.600 0.049 0.000 1.557 204 M HN 0.061 nan 8.290 nan 0.000 0.426 205 S N 2.409 118.144 115.700 0.058 0.000 2.499 205 S HA 0.687 5.157 4.470 0.000 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 7.941 127.839 119.914 -0.028 0.000 2.385 206 V HA 0.342 4.462 4.120 0.000 0.000 0.269 206 V C -2.046 174.007 176.094 -0.068 0.000 1.043 206 V CA -1.686 60.587 62.300 -0.045 0.000 0.906 206 V CB 0.702 32.518 31.823 -0.012 0.000 0.995 206 V HN 0.768 nan 8.190 nan 0.000 0.467 207 P HA 0.216 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 0.046 63.066 63.100 -0.134 0.000 0.780 207 P CB 0.762 32.276 31.700 -0.310 0.000 0.901 208 V N 3.054 122.953 119.914 -0.024 0.000 2.881 208 V HA 0.283 4.403 4.120 0.000 0.000 0.316 208 V C 0.868 176.975 176.094 0.021 0.000 1.070 208 V CA -0.785 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 0.611 120.544 119.914 0.032 0.000 3.843 209 V HA 0.464 4.584 4.120 0.000 0.000 0.289 209 V C -0.128 175.981 176.094 0.025 0.000 1.065 209 V CA 0.207 62.529 62.300 0.037 0.000 1.079 209 V CB 0.766 32.610 31.823 0.034 0.000 1.192 209 V HN 1.126 nan 8.190 nan 0.000 0.464 210 D N -1.135 119.279 120.400 0.023 0.000 2.768 210 D HA 0.500 5.140 4.640 0.000 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 0.665 123.489 122.820 0.007 0.000 1.830 211 A HA -0.053 4.267 4.320 0.000 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 18.016 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 4.506 4.320 0.000 0.000 0.255 212 K C -1.845 174.755 176.600 0.001 0.000 1.005 212 K CA -0.382 55.905 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 0.229 114.776 114.554 -0.013 0.000 3.256 214 T HA 0.249 4.599 4.350 0.000 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 -0.624 68.218 68.868 -0.043 0.000 1.134 214 T HN 0.040 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 5.023 4.350 0.000 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 2.510 123.054 120.500 0.073 0.000 2.510 216 R HA 0.362 4.702 4.340 0.000 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 2.082 32.444 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 -0.051 177.227 177.300 -0.038 0.000 1.216 217 P CA -0.015 63.077 63.100 -0.013 0.000 0.771 217 P CB 0.856 32.550 31.700 -0.009 0.000 0.864 218 G N 2.344 111.122 108.800 -0.038 0.000 4.729 218 G HA2 0.291 4.251 3.960 0.000 0.000 0.258 218 G HA3 0.291 4.251 3.960 0.000 0.000 0.258 218 G C -0.244 174.655 174.900 -0.002 0.000 1.188 218 G CA -0.509 44.557 45.100 -0.057 0.000 0.866 218 G HN 0.474 nan 8.290 nan 0.000 0.562 219 V N -0.344 119.570 119.914 -0.001 0.000 2.691 219 V HA 0.102 4.223 4.120 0.000 0.000 0.262 219 V C 0.309 176.419 176.094 0.027 0.000 0.954 219 V CA -0.604 61.701 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 6.495 126.419 119.950 -0.042 0.000 2.472 220 F HA 0.413 4.940 4.527 0.000 0.000 0.364 220 F C 1.706 177.491 175.800 -0.026 0.000 1.090 220 F CA 0.170 58.149 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 3.406 117.373 114.554 -0.978 0.000 2.364 221 T HA -0.395 3.956 4.350 0.000 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 -1.319 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 1.199 123.494 122.820 -0.875 0.000 2.186 222 A HA 0.235 4.555 4.320 0.000 0.000 0.219 222 A C 1.728 179.301 177.584 -0.018 0.000 1.159 222 A CA 1.506 53.395 52.037 -0.245 0.000 0.680 222 A CB -0.614 18.373 19.000 -0.022 0.000 0.787 222 A HN 0.722 nan 8.150 nan 0.000 0.467 223 S N -1.822 113.921 115.700 0.073 0.000 2.851 223 S HA 0.580 5.050 4.470 0.000 0.000 0.313 223 S C -0.116 174.529 174.600 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 1.852 122.455 120.570 0.055 0.000 3.160 224 I HA 0.002 4.172 4.170 0.000 0.000 0.311 224 I C -1.589 174.551 176.117 0.038 0.000 1.218 224 I CA -0.769 60.550 61.300 0.031 0.000 1.440 224 I CB -1.215 36.797 38.000 0.019 0.000 1.310 224 I HN 0.515 nan 8.210 nan 0.000 0.575 225 P HA -0.027 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 1.539 64.647 63.100 0.014 0.000 0.906 225 P CB -0.000 31.701 31.700 0.001 0.000 0.782 226 G N -0.383 108.422 108.800 0.008 0.000 3.138 226 G HA2 0.106 4.066 3.960 0.000 0.000 0.685 226 G HA3 0.106 4.066 3.960 0.000 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 5.407 128.230 122.820 0.006 0.000 2.285 227 A HA 0.870 5.190 4.320 0.000 0.000 0.310 227 A C -1.967 175.638 177.584 0.036 0.000 1.266 227 A CA -1.551 50.494 52.037 0.014 0.000 0.832 227 A CB 1.722 20.729 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 -0.599 176.785 177.300 0.140 0.000 1.240 228 P CA -0.179 62.993 63.100 0.121 0.000 0.798 228 P CB 1.319 33.127 31.700 0.180 0.000 0.979 229 V N 2.896 122.878 119.914 0.113 0.000 2.564 229 V HA 0.138 4.258 4.120 0.000 0.000 0.259 229 V C -0.209 175.900 176.094 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 32.613 31.823 -0.005 0.000 1.076 229 V HN 0.389 nan 8.190 nan 0.000 0.476 230 L N 3.118 124.355 121.223 0.022 0.000 2.456 230 L HA 0.486 4.826 4.340 0.000 0.000 0.272 230 L C 0.208 177.035 176.870 -0.073 0.000 1.189 230 L CA 1.081 55.900 54.840 -0.035 0.000 0.846 230 L CB 0.526 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 4.995 4.740 0.000 0.000 0.287 231 N C 0.808 176.286 175.510 -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 -0.536 120.000 120.570 -0.057 0.000 2.179 232 I HA -0.061 4.109 4.170 0.000 0.000 0.242 232 I C 0.748 176.847 176.117 -0.030 0.000 1.088 232 I CA 0.776 62.051 61.300 -0.042 0.000 1.357 232 I CB -0.438 37.536 38.000 -0.043 0.000 1.051 232 I HN 0.189 nan 8.210 nan 0.000 0.409 233 S N 2.813 118.494 115.700 -0.032 0.000 2.780 233 S HA 0.094 4.564 4.470 0.000 0.000 0.339 233 S C 1.041 175.628 174.600 -0.022 0.000 1.183 233 S CA -0.232 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 1.887 121.793 119.914 -0.013 0.000 3.377 234 V HA -0.066 4.054 4.120 0.000 0.000 0.290 234 V C 0.933 177.025 176.094 -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 29.964 31.823 0.002 0.000 1.011 234 V HN 0.781 nan 8.190 nan 0.000 0.440 235 N N 3.171 121.863 118.700 -0.014 0.000 2.469 235 N HA 0.143 4.883 4.740 0.000 0.000 0.239 235 N C 0.166 175.666 175.510 -0.017 0.000 1.053 235 N CA -0.383 52.659 53.050 -0.013 0.000 0.937 235 N CB 0.383 38.858 38.487 -0.019 0.000 1.163 235 N HN 0.625 nan 8.380 nan 0.000 0.509 236 N N 1.379 120.080 118.700 0.002 0.000 2.752 236 N HA 0.218 4.958 4.740 0.000 0.000 0.316 236 N C -1.024 174.503 175.510 0.028 0.000 1.343 236 N CA -0.651 52.409 53.050 0.018 0.000 0.875 236 N CB 0.242 38.765 38.487 0.060 0.000 1.120 236 N HN 0.287 nan 8.380 nan 0.000 0.562 237 S N -0.619 115.127 115.700 0.076 0.000 2.528 237 S HA 0.239 4.709 4.470 0.000 0.000 0.303 237 S C 0.702 175.330 174.600 0.046 0.000 1.123 237 S CA -0.535 57.701 58.200 0.060 0.000 1.138 237 S CB -0.602 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 1.903 116.466 114.554 0.015 0.000 2.942 238 T HA 0.128 4.479 4.350 0.000 0.000 0.265 238 T C -1.328 173.369 174.700 -0.006 0.000 1.062 238 T CA -0.038 62.068 62.100 0.011 0.000 1.139 238 T CB -1.648 67.223 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 -0.127 177.148 177.300 -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 31.924 31.700 -0.071 0.000 0.772 240 A N 4.669 127.468 122.820 -0.036 0.000 2.573 240 A HA 0.199 4.519 4.320 0.000 0.000 0.250 240 A C 0.940 178.484 177.584 -0.068 0.000 1.049 240 A CA -0.136 51.878 52.037 -0.039 0.000 0.767 240 A CB -0.889 18.094 19.000 -0.028 0.000 0.965 240 A HN 0.563 nan 8.150 nan 0.000 0.514 241 V N 1.159 121.013 119.914 -0.100 0.000 3.096 241 V HA -0.226 3.894 4.120 0.000 0.000 0.249 241 V C 0.474 176.500 176.094 -0.113 0.000 1.831 241 V CA 0.789 62.999 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 3.517 123.255 119.800 -0.102 0.000 2.310 242 Q HA 0.155 4.495 4.340 0.000 0.000 0.315 242 Q C 1.808 177.768 176.000 -0.068 0.000 1.081 242 Q CA 1.107 56.863 55.803 -0.078 0.000 0.981 242 Q CB 0.238 28.950 28.738 -0.044 0.000 1.184 242 Q HN 1.190 nan 8.270 nan 0.000 0.389 243 T N 0.772 115.293 114.554 -0.055 0.000 2.374 243 T HA -0.382 3.969 4.350 0.000 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 67.896 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 4.668 4.340 0.000 0.000 0.236 244 L C 1.103 177.953 176.870 -0.032 0.000 1.176 244 L CA 1.295 56.119 54.840 -0.026 0.000 0.836 244 L CB -0.815 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 0.216 115.885 115.700 -0.051 0.000 2.652 245 S HA 0.613 5.083 4.470 0.000 0.000 0.252 245 S C -2.768 171.799 174.600 -0.055 0.000 1.219 245 S CA -1.117 57.046 58.200 -0.061 0.000 1.151 245 S CB 0.729 63.852 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 0.730 178.065 177.300 0.058 0.000 1.313 246 P CA -0.335 62.772 63.100 0.010 0.000 0.787 246 P CB 1.151 32.858 31.700 0.012 0.000 0.910 247 G N 2.622 111.466 108.800 0.074 0.000 2.882 247 G HA2 -0.053 3.907 3.960 0.000 0.000 0.206 247 G HA3 -0.053 3.907 3.960 0.000 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 4.464 4.120 0.000 0.000 0.262 248 V C 0.620 176.734 176.094 0.033 0.000 1.726 248 V CA -0.118 62.204 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 0.213 nan 8.190 nan 0.000 0.509 249 T N -0.251 114.325 114.554 0.035 0.000 2.902 249 T HA 0.441 4.791 4.350 0.000 0.000 0.283 249 T C 0.052 174.757 174.700 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 4.816 4.740 0.000 0.000 0.295 250 N C 0.231 175.736 175.510 -0.008 0.000 1.240 250 N CA -0.115 52.934 53.050 -0.002 0.000 1.085 250 N CB -0.431 38.054 38.487 -0.002 0.000 1.465 250 N HN 0.474 nan 8.380 nan 0.000 0.496 251 N N 1.031 119.725 118.700 -0.010 0.000 2.944 251 N HA -0.048 4.692 4.740 0.000 0.000 0.288 251 N C -0.220 175.279 175.510 -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 -1.190 113.353 114.554 -0.018 0.000 2.862 252 T HA 0.142 4.492 4.350 0.000 0.000 0.276 252 T C 0.179 174.860 174.700 -0.032 0.000 0.974 252 T CA -0.674 61.411 62.100 -0.025 0.000 0.966 252 T CB 1.879 70.732 68.868 -0.025 0.000 1.072 252 T HN 0.059 nan 8.240 nan 0.000 0.538 253 D N 1.415 121.779 120.400 -0.060 0.000 2.441 253 D HA 0.340 4.980 4.640 0.000 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 0.554 41.271 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 4.700 4.320 0.000 0.000 0.252 254 K C 0.035 176.820 176.600 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 0.082 0.000 1.374 254 K HN 0.150 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 4.980 4.640 0.000 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 41.165 40.800 -0.552 0.000 1.101 255 D HN 0.432 nan 8.370 nan 0.000 0.505 256 V N -3.630 116.171 119.914 -0.187 0.000 2.716 256 V HA 0.344 4.464 4.120 0.000 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 4.584 4.340 0.000 0.000 0.062 257 R C -1.123 175.103 176.300 -0.124 0.000 0.448 257 R CA 0.483 56.473 56.100 -0.184 0.000 2.080 257 R CB -0.580 29.625 30.300 -0.158 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 1.423 64.492 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 -1.841 121.010 122.820 0.052 0.000 2.494 259 A HA -0.135 4.186 4.320 0.000 0.000 0.291 259 A C 0.534 178.246 177.584 0.214 0.000 0.951 259 A CA 0.806 52.896 52.037 0.089 0.000 1.099 259 A CB -1.473 17.552 19.000 0.041 0.000 0.783 259 A HN 0.241 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 4.951 4.527 0.000 0.000 0.245 260 F C 1.722 177.514 175.800 -0.013 0.000 1.158 260 F CA 0.833 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 0.376 109.222 108.800 0.078 0.000 3.528 261 G HA2 0.208 4.168 3.960 0.000 0.000 0.266 261 G HA3 0.208 4.168 3.960 0.000 0.000 0.266 261 G C -0.369 174.551 174.900 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 0.066 4.416 4.350 0.000 0.000 0.296 262 T C 1.089 175.804 174.700 0.026 0.000 1.025 262 T CA 1.065 63.192 62.100 0.046 0.000 1.149 262 T CB 0.954 69.848 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 4.077 4.340 0.000 0.000 0.193 263 Q C 0.731 176.737 176.000 0.011 0.000 0.674 263 Q CA 2.392 58.206 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 4.421 3.960 0.000 0.000 0.186 264 G HA3 0.461 4.421 3.960 0.000 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 0.755 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 3.469 3.960 0.000 0.000 0.267 265 G HA3 -0.491 3.469 3.960 0.000 0.000 0.267 265 G C 0.887 175.735 174.900 -0.087 0.000 0.909 265 G CA 1.808 46.842 45.100 -0.110 0.000 0.790 265 G HN 1.577 nan 8.290 nan 0.000 1.411 266 N N -0.032 118.648 118.700 -0.034 0.000 2.805 266 N HA -0.184 4.557 4.740 0.000 0.000 0.280 266 N C 0.542 176.078 175.510 0.044 0.000 0.982 266 N CA 0.883 53.967 53.050 0.056 0.000 0.846 266 N CB -0.368 38.181 38.487 0.104 0.000 0.932 266 N HN 0.524 nan 8.380 nan 0.000 0.583 267 T N -0.835 113.574 114.554 -0.242 0.000 3.312 267 T HA -0.013 4.337 4.350 0.000 0.000 0.266 267 T C -0.289 173.823 174.700 -0.981 0.000 0.849 267 T CA -0.166 61.392 62.100 -0.903 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 4.236 124.493 120.500 -0.405 0.000 2.584 268 R HA 0.211 4.551 4.340 0.000 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 -0.735 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 1.738 122.174 120.400 0.060 0.000 2.521 269 D HA 0.165 4.806 4.640 0.000 0.000 0.195 269 D C -1.182 175.217 176.300 0.166 0.000 1.286 269 D CA -0.582 53.479 54.000 0.103 0.000 0.854 269 D CB 0.842 41.691 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 4.749 4.320 0.000 0.000 0.268 270 A C 1.025 178.659 177.584 0.083 0.000 1.114 270 A CA -0.280 51.853 52.037 0.160 0.000 0.780 270 A CB 0.401 19.461 19.000 0.101 0.000 1.061 270 A HN 0.519 nan 8.150 nan 0.000 0.505 271 V N 4.695 124.633 119.914 0.040 0.000 3.621 271 V HA -0.065 4.056 4.120 0.000 0.000 0.285 271 V C 2.009 178.010 176.094 -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 30.580 31.823 -0.135 0.000 0.913 271 V HN 1.011 nan 8.190 nan 0.000 0.432 272 I N -0.301 120.287 120.570 0.029 0.000 2.450 272 I HA -0.278 3.892 4.170 0.000 0.000 0.260 272 I C 1.519 177.754 176.117 0.196 0.000 1.145 272 I CA 1.584 63.005 61.300 0.202 0.000 1.413 272 I CB -0.279 37.847 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 4.496 4.340 0.000 0.000 0.186 273 R C -0.758 175.554 176.300 0.020 0.000 1.727 273 R CA -0.172 55.959 56.100 0.052 0.000 1.267 273 R CB -0.507 29.805 30.300 0.019 0.000 1.318 273 R HN 0.237 nan 8.270 nan 0.000 0.718 274 F N 1.429 121.427 119.950 0.080 0.000 2.382 274 F HA 0.198 4.725 4.527 0.000 0.000 0.331 274 F C -0.845 175.013 175.800 0.096 0.000 1.121 274 F CA -2.054 56.000 58.000 0.090 0.000 1.183 274 F CB -0.039 39.035 39.000 0.124 0.000 1.207 274 F HN 0.217 nan 8.300 nan 0.000 0.555 275 P HA -0.228 nan 4.420 nan 0.000 0.224 275 P C 0.235 177.640 177.300 0.175 0.000 0.980 275 P CA 2.051 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 -3.367 117.145 120.400 0.187 0.000 2.600 276 K HA 0.126 4.446 4.320 0.000 0.000 0.210 276 K C -0.982 175.732 176.600 0.190 0.000 1.650 276 K CA 0.201 56.557 56.287 0.115 0.000 1.024 276 K CB 0.468 33.000 32.500 0.053 0.000 1.370 276 K HN 0.289 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 4.978 4.640 0.000 0.000 0.274 277 D C -0.534 175.828 176.300 0.103 0.000 1.215 277 D CA -0.261 53.905 54.000 0.277 0.000 0.810 277 D CB 0.869 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 -0.139 0.000 2.815 278 S HA 0.540 5.010 4.470 0.000 0.000 0.296 278 S C 1.040 175.169 174.600 -0.785 0.000 1.224 278 S CA -0.439 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 2.500 111.005 108.800 -0.492 0.000 2.959 279 G HA2 0.010 3.970 3.960 0.000 0.000 0.203 279 G HA3 0.010 3.970 3.960 0.000 0.000 0.203 279 G C 0.461 174.822 174.900 -0.899 0.000 1.176 279 G CA 0.171 44.925 45.100 -0.577 0.000 0.860 279 G HN 0.717 nan 8.290 nan 0.000 0.507 280 H N -0.996 117.720 119.070 -0.589 0.000 3.134 280 H HA 0.150 4.706 4.556 0.000 0.000 0.326 280 H C -0.240 174.828 175.328 -0.433 0.000 1.017 280 H CA 0.143 55.842 56.048 -0.582 0.000 1.359 280 H CB 0.383 30.093 29.762 -0.086 0.000 1.300 280 H HN 0.151 nan 8.280 nan 0.000 0.596 281 N N -0.334 118.304 118.700 -0.105 0.000 4.455 281 N HA 0.196 4.936 4.740 0.000 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 0.799 39.248 38.487 -0.064 0.000 1.543 281 N HN 0.868 nan 8.380 nan 0.000 0.536 282 A N 0.930 123.849 122.820 0.165 0.000 2.897 282 A HA 0.390 4.710 4.320 0.000 0.000 0.287 282 A C 0.266 177.965 177.584 0.191 0.000 1.748 282 A CA -0.053 52.086 52.037 0.169 0.000 1.397 282 A CB -1.274 17.787 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 0.621 4.742 4.120 0.000 0.000 0.295 283 V C -0.601 175.623 176.094 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 5.224 4.550 0.000 0.000 0.329 284 Y C -0.356 175.524 175.900 -0.033 0.000 1.017 284 Y CA -1.155 56.942 58.100 -0.005 0.000 1.275 284 Y CB 1.066 39.517 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 4.807 4.120 0.000 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 1.437 33.125 31.823 -0.224 0.000 0.988 285 V HN 0.803 nan 8.190 nan 0.000 0.469 286 S N 4.826 120.136 115.700 -0.650 0.000 2.672 286 S HA 0.573 5.043 4.470 0.000 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 3.450 123.179 119.914 -0.308 0.000 2.347 287 V HA 0.651 4.772 4.120 0.000 0.000 0.280 287 V C 0.221 176.234 176.094 -0.134 0.000 1.021 287 V CA -0.620 61.568 62.300 -0.186 0.000 0.847 287 V CB 1.057 32.803 31.823 -0.129 0.000 0.990 287 V HN 0.931 nan 8.190 nan 0.000 0.444 288 S N 2.688 118.324 115.700 -0.106 0.000 2.532 288 S HA 0.610 5.080 4.470 0.000 0.000 0.301 288 S C -0.910 173.661 174.600 -0.047 0.000 1.083 288 S CA -0.990 57.165 58.200 -0.074 0.000 1.025 288 S CB 1.993 65.147 63.200 -0.077 0.000 1.056 288 S HN 0.614 nan 8.310 nan 0.000 0.494 289 D N 1.588 121.971 120.400 -0.028 0.000 2.264 289 D HA 0.155 4.795 4.640 0.000 0.000 0.250 289 D C -0.254 176.037 176.300 -0.015 0.000 1.113 289 D CA -0.329 53.660 54.000 -0.017 0.000 0.871 289 D CB 1.838 42.634 40.800 -0.005 0.000 1.167 289 D HN 0.415 nan 8.370 nan 0.000 0.447 290 V N 5.234 125.139 119.914 -0.015 0.000 2.359 290 V HA 0.003 4.123 4.120 0.000 0.000 0.248 290 V C 0.570 176.661 176.094 -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 30.923 31.823 -0.013 0.000 1.176 290 V HN 0.400 nan 8.190 nan 0.000 0.488 291 L N 5.291 126.512 121.223 -0.004 0.000 2.517 291 L HA 0.061 4.401 4.340 0.000 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 0.669 42.728 42.059 0.000 0.000 1.098 291 L HN 0.792 nan 8.230 nan 0.000 0.525 292 S N 1.782 117.483 115.700 0.001 0.000 2.690 292 S HA 0.373 4.843 4.470 0.000 0.000 0.291 292 S C -1.822 172.779 174.600 0.001 0.000 1.138 292 S CA -1.389 56.811 58.200 0.001 0.000 1.013 292 S CB 1.792 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 1.556 64.656 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 -0.783 119.619 120.400 0.002 0.000 2.077 294 D HA -0.168 4.472 4.640 0.000 0.000 0.193 294 D C 2.088 178.391 176.300 0.003 0.000 0.989 294 D CA 1.211 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 4.185 4.340 0.000 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 1.296 121.212 119.914 0.003 0.000 2.255 296 V HA -0.316 3.804 4.120 0.000 0.000 0.247 296 V C 2.300 178.396 176.094 0.003 0.000 1.051 296 V CA 2.196 64.498 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 -0.026 120.376 120.400 0.003 0.000 2.009 297 K HA -0.260 4.060 4.320 0.000 0.000 0.210 297 K C 2.250 178.853 176.600 0.004 0.000 1.049 297 K CA 1.838 58.127 56.287 0.003 0.000 0.929 297 K CB -0.308 32.194 32.500 0.003 0.000 0.714 297 K HN 0.417 nan 8.250 nan 0.000 0.440 298 Q N -0.030 119.773 119.800 0.005 0.000 2.576 298 Q HA -0.160 4.181 4.340 0.000 0.000 0.218 298 Q C 1.361 177.365 176.000 0.007 0.000 0.983 298 Q CA 0.912 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 -1.199 119.304 120.500 0.006 0.000 2.197 299 R HA 0.084 4.424 4.340 0.000 0.000 0.188 299 R C 1.928 178.230 176.300 0.003 0.000 1.015 299 R CA 0.077 56.180 56.100 0.006 0.000 1.132 299 R CB -0.198 30.106 30.300 0.006 0.000 1.134 299 R HN 0.169 nan 8.270 nan 0.000 0.560 300 Q N 1.435 121.236 119.800 0.002 0.000 2.061 300 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 300 Q C 1.232 177.232 176.000 0.001 0.000 0.984 300 Q CA 1.704 57.507 55.803 -0.000 0.000 0.846 300 Q CB -0.199 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 4.413 4.640 0.000 0.000 0.189 301 D C 1.843 178.147 176.300 0.006 0.000 1.003 301 D CA 1.806 55.810 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 1.008 121.212 120.200 0.006 0.000 2.058 302 E HA -0.233 4.117 4.350 0.000 0.000 0.194 302 E C 1.870 178.471 176.600 0.003 0.000 0.997 302 E CA 1.714 58.119 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 4.110 4.350 0.000 0.000 0.200 303 E C 1.749 178.341 176.600 -0.013 0.000 1.012 303 E CA 2.057 58.447 56.400 -0.015 0.000 0.812 303 E CB -0.474 29.215 29.700 -0.018 0.000 0.743 303 E HN 0.375 nan 8.360 nan 0.000 0.453 304 N N -0.430 118.268 118.700 -0.003 0.000 2.166 304 N HA -0.125 4.615 4.740 0.000 0.000 0.186 304 N C 1.651 177.171 175.510 0.016 0.000 1.019 304 N CA 1.218 54.271 53.050 0.004 0.000 0.856 304 N CB -0.176 38.315 38.487 0.007 0.000 0.993 304 N HN 0.085 nan 8.380 nan 0.000 0.426 305 R N 0.928 121.439 120.500 0.017 0.000 2.103 305 R HA -0.037 4.303 4.340 0.000 0.000 0.234 305 R C 1.882 178.206 176.300 0.039 0.000 1.132 305 R CA 1.408 57.524 56.100 0.026 0.000 0.925 305 R CB 0.026 30.340 30.300 0.022 0.000 0.842 305 R HN 0.178 nan 8.270 nan 0.000 0.430 306 R N 0.173 120.692 120.500 0.033 0.000 2.096 306 R HA -0.172 4.168 4.340 0.000 0.000 0.235 306 R C 2.298 178.641 176.300 0.072 0.000 1.127 306 R CA 1.496 57.627 56.100 0.051 0.000 0.968 306 R CB -0.456 29.857 30.300 0.021 0.000 0.861 306 R HN 0.338 nan 8.270 nan 0.000 0.440 307 Q N 1.550 121.368 119.800 0.030 0.000 2.030 307 Q HA -0.245 4.095 4.340 0.000 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 0.211 120.060 119.800 0.082 0.000 2.077 308 Q HA -0.254 4.087 4.340 0.000 0.000 0.206 308 Q C 1.956 178.024 176.000 0.114 0.000 0.989 308 Q CA 2.298 58.154 55.803 0.087 0.000 0.853 308 Q CB -0.338 28.434 28.738 0.058 0.000 0.907 308 Q HN 0.593 nan 8.270 nan 0.000 0.418 309 E N -0.526 119.745 120.200 0.119 0.000 2.005 309 E HA -0.221 4.129 4.350 0.000 0.000 0.198 309 E C 1.620 178.328 176.600 0.181 0.000 1.010 309 E CA 1.292 57.764 56.400 0.120 0.000 0.825 309 E CB -0.638 29.128 29.700 0.110 0.000 0.769 309 E HN 0.667 nan 8.360 nan 0.000 0.456 310 W N 2.324 123.660 121.300 0.060 0.000 2.305 310 W HA -0.267 4.393 4.660 0.000 0.000 0.308 310 W C 1.385 178.012 176.519 0.181 0.000 1.226 310 W CA 1.950 59.380 57.345 0.142 0.000 1.253 310 W CB -0.573 28.920 29.460 0.055 0.000 1.146 310 W HN 0.203 nan 8.180 nan 0.000 0.507 311 D N 0.385 121.028 120.400 0.404 0.000 2.126 311 D HA -0.214 4.426 4.640 0.000 0.000 0.190 311 D C 2.347 178.732 176.300 0.142 0.000 1.001 311 D CA 2.522 56.687 54.000 0.276 0.000 0.841 311 D CB -0.854 40.055 40.800 0.183 0.000 0.949 311 D HN 0.213 nan 8.370 nan 0.000 0.446 312 A N 0.693 123.567 122.820 0.089 0.000 1.883 312 A HA -0.199 4.121 4.320 0.000 0.000 0.217 312 A C 2.389 179.944 177.584 -0.047 0.000 1.186 312 A CA 3.093 55.145 52.037 0.026 0.000 0.624 312 A CB -1.160 17.851 19.000 0.019 0.000 0.822 312 A HN 0.420 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 4.208 4.350 0.000 0.000 0.270 313 T C 0.899 175.285 174.700 -0.523 0.000 1.068 313 T CA 1.468 63.356 62.100 -0.353 0.000 1.131 313 T CB -0.529 68.015 68.868 -0.540 0.000 0.871 313 T HN 0.624 nan 8.240 nan 0.000 0.479 314 H N 1.113 120.014 119.070 -0.282 0.000 2.412 314 H HA 0.266 4.823 4.556 0.000 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 0.914 30.468 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 64.117 63.100 0.060 0.000 0.822 315 P CB 0.085 31.802 31.700 0.029 0.000 0.784 316 V N -1.482 118.473 119.914 0.069 0.000 2.613 316 V HA -0.259 3.861 4.120 0.000 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 0.053 120.325 120.200 0.119 0.000 2.564 317 E HA 0.162 4.512 4.350 0.000 0.000 0.203 317 E C 2.103 178.777 176.600 0.124 0.000 0.867 317 E CA 0.812 57.285 56.400 0.122 0.000 1.250 317 E CB 0.333 30.126 29.700 0.155 0.000 1.215 317 E HN 0.507 nan 8.360 nan 0.000 0.566 318 A N 2.258 125.167 122.820 0.149 0.000 1.954 318 A HA -0.264 4.056 4.320 0.000 0.000 0.222 318 A C 2.449 180.100 177.584 0.112 0.000 1.199 318 A CA 3.009 55.130 52.037 0.140 0.000 0.657 318 A CB -1.091 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 -0.713 122.167 122.820 0.099 0.000 1.948 319 A HA -0.200 4.120 4.320 0.000 0.000 0.220 319 A C 1.972 179.630 177.584 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 18.570 19.000 0.081 0.000 0.815 319 A HN 0.599 nan 8.150 nan 0.000 0.449 320 E N 0.131 120.395 120.200 0.106 0.000 2.106 320 E HA -0.164 4.186 4.350 0.000 0.000 0.192 320 E C 2.053 178.745 176.600 0.154 0.000 0.984 320 E CA 1.418 57.884 56.400 0.110 0.000 0.806 320 E CB -0.310 29.425 29.700 0.057 0.000 0.750 320 E HN 0.565 nan 8.360 nan 0.000 0.458 321 R N -0.349 120.225 120.500 0.123 0.000 2.285 321 R HA -0.014 4.326 4.340 0.000 0.000 0.213 321 R C 1.450 177.814 176.300 0.106 0.000 1.068 321 R CA 1.232 57.396 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 4.642 4.740 0.000 0.000 0.174 322 N C 1.127 176.708 175.510 0.119 0.000 1.037 322 N CA 0.334 53.446 53.050 0.102 0.000 0.898 322 N CB 0.036 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 1.278 121.596 120.300 0.031 0.000 2.206 323 Y HA 0.106 4.656 4.550 0.000 0.000 0.292 323 Y C 1.914 177.828 175.900 0.023 0.000 1.123 323 Y CA 1.321 59.437 58.100 0.026 0.000 1.142 323 Y CB -0.111 38.366 38.460 0.028 0.000 1.006 323 Y HN -0.003 nan 8.280 nan 0.000 0.518 324 E N 0.498 120.881 120.200 0.306 0.000 2.209 324 E HA -0.238 4.112 4.350 0.000 0.000 0.196 324 E C 2.160 178.771 176.600 0.018 0.000 0.993 324 E CA 0.809 57.312 56.400 0.171 0.000 0.819 324 E CB -0.240 29.559 29.700 0.165 0.000 0.745 324 E HN 0.409 nan 8.360 nan 0.000 0.477 325 R N 0.204 120.711 120.500 0.012 0.000 2.189 325 R HA 0.011 4.351 4.340 0.000 0.000 0.218 325 R C 1.721 177.981 176.300 -0.066 0.000 1.074 325 R CA 0.980 57.072 56.100 -0.015 0.000 0.991 325 R CB 0.095 30.400 30.300 0.009 0.000 0.883 325 R HN 0.080 nan 8.270 nan 0.000 0.457 326 A N 0.391 123.127 122.820 -0.139 0.000 2.044 326 A HA -0.012 4.308 4.320 0.000 0.000 0.213 326 A C 2.078 179.516 177.584 -0.243 0.000 1.169 326 A CA 0.366 52.292 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 0.394 120.694 120.500 -0.333 0.000 2.075 327 R HA -0.079 4.261 4.340 0.000 0.000 0.230 327 R C 2.102 178.330 176.300 -0.120 0.000 1.140 327 R CA 1.916 57.856 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 4.188 4.320 0.000 0.000 0.218 328 A C 1.947 179.504 177.584 -0.045 0.000 1.154 328 A CA 1.520 53.532 52.037 -0.043 0.000 0.679 328 A CB -0.451 18.535 19.000 -0.024 0.000 0.795 328 A HN 0.594 nan 8.150 nan 0.000 0.458 329 E N 0.020 120.184 120.200 -0.061 0.000 2.077 329 E HA -0.167 4.183 4.350 0.000 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 -0.037 121.150 121.223 -0.060 0.000 2.131 330 L HA -0.042 4.298 4.340 0.000 0.000 0.206 330 L C 2.006 178.855 176.870 -0.036 0.000 1.087 330 L CA 1.351 56.162 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 -0.139 118.539 118.700 -0.037 0.000 2.137 331 N HA -0.298 4.442 4.740 0.000 0.000 0.190 331 N C 1.863 177.361 175.510 -0.020 0.000 1.017 331 N CA 1.783 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 0.311 120.097 119.800 -0.022 0.000 1.967 332 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 332 Q C 1.846 177.836 176.000 -0.016 0.000 0.985 332 Q CA 1.869 57.662 55.803 -0.018 0.000 0.839 332 Q CB -0.525 28.202 28.738 -0.019 0.000 0.906 332 Q HN 0.366 nan 8.270 nan 0.000 0.423 333 A N 0.761 123.569 122.820 -0.019 0.000 2.148 333 A HA -0.246 4.075 4.320 0.000 0.000 0.222 333 A C 1.616 179.192 177.584 -0.014 0.000 1.161 333 A CA 1.834 53.861 52.037 -0.017 0.000 0.662 333 A CB -0.807 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 -0.654 118.037 118.700 -0.014 0.000 2.182 334 N HA -0.083 4.657 4.740 0.000 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 -0.197 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 1.369 121.563 120.200 -0.010 0.000 2.273 335 E HA -0.237 4.113 4.350 0.000 0.000 0.198 335 E C 1.029 177.624 176.600 -0.008 0.000 1.002 335 E CA 1.403 57.798 56.400 -0.008 0.000 0.828 335 E CB -0.115 29.580 29.700 -0.008 0.000 0.747 335 E HN 0.291 nan 8.360 nan 0.000 0.491 336 D N 0.049 120.443 120.400 -0.010 0.000 2.113 336 D HA -0.113 4.527 4.640 0.000 0.000 0.206 336 D C 1.980 178.275 176.300 -0.010 0.000 0.979 336 D CA 1.537 55.531 54.000 -0.010 0.000 0.862 336 D CB -0.381 40.413 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 3.807 4.120 0.000 0.000 0.257 337 V C 2.040 178.129 176.094 -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 -0.170 122.645 122.820 -0.008 0.000 1.831 338 A HA -0.033 4.287 4.320 0.000 0.000 0.213 338 A C 2.185 179.764 177.584 -0.007 0.000 1.223 338 A CA 1.059 53.091 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 0.646 121.141 120.500 -0.007 0.000 2.316 339 R HA -0.102 4.238 4.340 0.000 0.000 0.232 339 R C 1.539 177.834 176.300 -0.008 0.000 1.137 339 R CA 0.987 57.083 56.100 -0.007 0.000 1.012 339 R CB -0.933 29.363 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 4.690 4.740 0.000 0.000 0.180 340 N C 1.433 176.935 175.510 -0.013 0.000 1.024 340 N CA 0.307 53.350 53.050 -0.012 0.000 0.869 340 N CB 0.243 38.723 38.487 -0.012 0.000 1.022 340 N HN 0.271 nan 8.380 nan 0.000 0.433 341 Q N 0.917 120.710 119.800 -0.012 0.000 2.217 341 Q HA -0.215 4.126 4.340 0.000 0.000 0.209 341 Q C 1.648 177.642 176.000 -0.011 0.000 0.988 341 Q CA 1.371 57.166 55.803 -0.012 0.000 0.878 341 Q CB -0.082 28.650 28.738 -0.010 0.000 0.909 341 Q HN 0.480 nan 8.270 nan 0.000 0.424 342 E N 0.809 121.003 120.200 -0.009 0.000 2.047 342 E HA -0.237 4.114 4.350 0.000 0.000 0.191 342 E C 2.071 178.666 176.600 -0.008 0.000 0.987 342 E CA 1.067 57.463 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 -0.194 4.147 4.340 0.000 0.000 0.234 343 R C 2.415 178.705 176.300 -0.016 0.000 1.134 343 R CA 2.028 58.121 56.100 -0.012 0.000 0.952 343 R CB -0.411 29.881 30.300 -0.013 0.000 0.850 343 R HN 0.173 nan 8.270 nan 0.000 0.433 344 Q N -0.197 119.591 119.800 -0.020 0.000 2.291 344 Q HA -0.144 4.196 4.340 0.000 0.000 0.206 344 Q C 1.589 177.575 176.000 -0.023 0.000 0.976 344 Q CA 1.313 57.099 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 1.419 124.231 122.820 -0.014 0.000 1.824 345 A HA -0.167 4.153 4.320 0.000 0.000 0.215 345 A C 1.973 179.557 177.584 -0.000 0.000 1.244 345 A CA 1.523 53.556 52.037 -0.007 0.000 0.604 345 A CB -0.666 18.332 19.000 -0.004 0.000 0.900 345 A HN 0.301 nan 8.150 nan 0.000 0.455 346 K N 0.248 120.648 120.400 0.001 0.000 2.366 346 K HA -0.135 4.186 4.320 0.000 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 4.199 4.320 0.000 0.000 0.215 347 A C 2.146 179.741 177.584 0.018 0.000 1.226 347 A CA 1.555 53.589 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 3.870 4.120 0.000 0.000 0.260 348 V C 2.419 178.566 176.094 0.087 0.000 1.103 348 V CA 2.593 64.895 62.300 0.005 0.000 1.125 348 V CB -0.566 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 4.254 4.340 0.000 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 3.961 4.120 0.000 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 4.420 4.550 0.000 0.000 0.279 351 Y C 2.499 178.446 175.900 0.079 0.000 1.099 351 Y CA 1.939 60.026 58.100 -0.021 0.000 1.087 351 Y CB -0.390 38.048 38.460 -0.036 0.000 1.007 351 Y HN 0.238 nan 8.280 nan 0.000 0.482 352 N N 0.374 119.243 118.700 0.281 0.000 2.111 352 N HA -0.241 4.499 4.740 0.000 0.000 0.197 352 N C 1.846 177.391 175.510 0.058 0.000 1.011 352 N CA 1.872 55.019 53.050 0.161 0.000 0.880 352 N CB -0.864 37.723 38.487 0.168 0.000 1.031 352 N HN 0.397 nan 8.380 nan 0.000 0.444 353 S N 1.052 116.786 115.700 0.057 0.000 2.361 353 S HA -0.041 4.429 4.470 0.000 0.000 0.214 353 S C 1.803 176.416 174.600 0.021 0.000 1.034 353 S CA 0.794 59.013 58.200 0.032 0.000 1.025 353 S CB -0.218 63.001 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 4.266 4.340 0.000 0.000 0.242 354 R C 2.128 178.496 176.300 0.112 0.000 1.145 354 R CA 1.470 57.598 56.100 0.048 0.000 0.984 354 R CB -0.807 29.512 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 4.331 4.320 0.000 0.000 0.210 355 K C 2.016 178.548 176.600 -0.113 0.000 1.045 355 K CA 2.066 58.362 56.287 0.016 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 4.354 4.470 0.000 0.000 0.233 356 S C 1.759 176.329 174.600 -0.051 0.000 1.016 356 S CA 1.232 59.397 58.200 -0.057 0.000 0.974 356 S CB -0.324 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 0.377 120.560 120.200 -0.030 0.000 2.160 357 E HA -0.172 4.179 4.350 0.000 0.000 0.195 357 E C 1.883 178.459 176.600 -0.039 0.000 0.991 357 E CA 0.778 57.164 56.400 -0.022 0.000 0.810 357 E CB -0.053 29.646 29.700 -0.002 0.000 0.742 357 E HN 0.344 nan 8.360 nan 0.000 0.466 358 L N 0.930 122.112 121.223 -0.068 0.000 2.034 358 L HA -0.130 4.210 4.340 0.000 0.000 0.203 358 L C 1.669 178.469 176.870 -0.117 0.000 1.074 358 L CA 1.818 56.596 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 4.298 4.640 0.000 0.000 0.192 359 D C 1.976 178.231 176.300 -0.076 0.000 1.008 359 D CA 1.734 55.663 54.000 -0.119 0.000 0.872 359 D CB -0.037 40.698 40.800 -0.108 0.000 0.923 359 D HN 0.559 nan 8.370 nan 0.000 0.447 360 A N 1.604 124.387 122.820 -0.062 0.000 1.849 360 A HA -0.156 4.164 4.320 0.000 0.000 0.217 360 A C 2.488 180.046 177.584 -0.044 0.000 1.202 360 A CA 2.878 54.888 52.037 -0.044 0.000 0.629 360 A CB -1.057 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 -0.206 122.587 122.820 -0.046 0.000 1.927 361 A HA -0.298 4.022 4.320 0.000 0.000 0.220 361 A C 1.957 179.515 177.584 -0.044 0.000 1.185 361 A CA 2.381 54.392 52.037 -0.042 0.000 0.639 361 A CB -0.872 18.103 19.000 -0.041 0.000 0.820 361 A HN 0.590 nan 8.150 nan 0.000 0.451 362 N N -0.357 118.310 118.700 -0.055 0.000 2.043 362 N HA -0.155 4.585 4.740 0.000 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 -0.004 120.373 120.400 -0.039 0.000 2.001 363 K HA -0.172 4.148 4.320 0.000 0.000 0.214 363 K C 1.962 178.546 176.600 -0.026 0.000 1.050 363 K CA 2.180 58.450 56.287 -0.030 0.000 0.934 363 K CB -0.418 32.065 32.500 -0.029 0.000 0.718 363 K HN 0.444 nan 8.250 nan 0.000 0.443 364 T N 0.415 114.953 114.554 -0.028 0.000 2.699 364 T HA -0.227 4.123 4.350 0.000 0.000 0.268 364 T C 1.912 176.596 174.700 -0.028 0.000 1.036 364 T CA 1.514 63.598 62.100 -0.027 0.000 1.147 364 T CB -0.491 68.359 68.868 -0.029 0.000 0.862 364 T HN 0.245 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 4.486 4.340 0.000 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 -1.223 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 -0.226 122.583 122.820 -0.019 0.000 1.859 366 A HA -0.329 3.991 4.320 0.000 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 -1.312 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 -0.145 120.252 120.400 -0.005 0.000 2.137 367 D HA -0.177 4.463 4.640 0.000 0.000 0.189 367 D C 2.233 178.534 176.300 0.001 0.000 0.998 367 D CA 2.062 56.063 54.000 0.003 0.000 0.839 367 D CB -0.837 39.962 40.800 -0.003 0.000 0.962 367 D HN 0.474 nan 8.370 nan 0.000 0.446 368 A N 0.409 123.220 122.820 -0.016 0.000 1.958 368 A HA -0.231 4.089 4.320 0.000 0.000 0.221 368 A C 2.417 179.988 177.584 -0.021 0.000 1.178 368 A CA 1.361 53.379 52.037 -0.031 0.000 0.642 368 A CB -0.801 18.171 19.000 -0.047 0.000 0.816 368 A HN 0.271 nan 8.150 nan 0.000 0.453 369 I N -0.819 119.747 120.570 -0.008 0.000 2.141 369 I HA -0.218 3.952 4.170 0.000 0.000 0.236 369 I C 2.951 179.092 176.117 0.038 0.000 1.071 369 I CA 1.029 62.333 61.300 0.007 0.000 1.345 369 I CB -0.447 37.557 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 4.035 4.320 0.000 0.000 0.221 370 A C 2.209 179.850 177.584 0.094 0.000 1.161 370 A CA 2.007 54.079 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 -0.053 120.203 120.200 0.093 0.000 2.028 371 E HA -0.159 4.191 4.350 0.000 0.000 0.190 371 E C 1.937 178.682 176.600 0.242 0.000 0.984 371 E CA 1.172 57.666 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 0.297 120.946 120.570 0.132 0.000 2.530 372 I HA -0.256 3.914 4.170 0.000 0.000 0.257 372 I C 1.424 177.732 176.117 0.319 0.000 1.179 372 I CA 1.264 62.663 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 4.192 4.320 0.000 0.000 0.203 373 K C 1.935 178.644 176.600 0.181 0.000 1.052 373 K CA 1.107 57.513 56.287 0.198 0.000 0.952 373 K CB -0.767 31.805 32.500 0.120 0.000 0.729 373 K HN 0.535 nan 8.250 nan 0.000 0.446 374 Q N -0.317 119.586 119.800 0.173 0.000 2.561 374 Q HA -0.091 4.249 4.340 0.000 0.000 0.217 374 Q C -0.086 175.731 176.000 -0.304 0.000 0.980 374 Q CA 0.900 56.688 55.803 -0.024 0.000 0.927 374 Q CB 0.122 28.870 28.738 0.017 0.000 0.980 374 Q HN 0.225 nan 8.270 nan 0.000 0.525 375 F N -1.190 118.861 119.950 0.169 0.000 2.974 375 F HA 0.085 4.612 4.527 0.000 0.000 0.357 375 F C 1.239 177.209 175.800 0.283 0.000 1.114 375 F CA -0.324 57.800 58.000 0.208 0.000 1.099 375 F CB 0.042 39.128 39.000 0.142 0.000 1.205 375 F HN 0.082 nan 8.300 nan 0.000 0.535 376 N N 1.300 120.214 118.700 0.357 0.000 2.149 376 N HA -0.204 4.536 4.740 0.000 0.000 0.188 376 N C 1.599 177.062 175.510 -0.078 0.000 1.019 376 N CA 1.294 54.374 53.050 0.050 0.000 0.857 376 N CB -0.543 38.025 38.487 0.135 0.000 0.997 376 N HN 0.122 nan 8.380 nan 0.000 0.426 377 R N -0.007 120.539 120.500 0.077 0.000 2.153 377 R HA -0.080 4.260 4.340 0.000 0.000 0.252 377 R C 1.497 177.790 176.300 -0.011 0.000 1.158 377 R CA 1.375 57.489 56.100 0.024 0.000 0.975 377 R CB -0.952 29.364 30.300 0.026 0.000 0.871 377 R HN 0.307 nan 8.270 nan 0.000 0.450 378 F N 0.074 119.990 119.950 -0.056 0.000 2.811 378 F HA 0.239 4.766 4.527 -0.000 0.000 0.301 378 F C 2.012 177.777 175.800 -0.059 0.000 1.151 378 F CA 0.073 58.077 58.000 0.007 0.000 1.412 378 F CB -0.639 38.446 39.000 0.142 0.000 1.113 378 F HN 0.034 nan 8.300 nan 0.000 0.579 379 A N 0.270 122.921 122.820 -0.281 0.000 1.849 379 A HA -0.284 4.036 4.320 0.000 0.000 0.216 379 A C 1.217 178.607 177.584 -0.322 0.000 1.225 379 A CA 1.849 53.396 52.037 -0.817 0.000 0.653 379 A CB -1.371 16.959 19.000 -1.116 0.000 0.844 379 A HN 0.446 nan 8.150 nan 0.000 0.453 380 H N -0.323 118.624 119.070 -0.205 0.000 3.068 380 H HA 0.219 4.775 4.556 0.000 0.000 0.297 380 H C -0.640 174.625 175.328 -0.104 0.000 1.135 380 H CA 0.675 56.648 56.048 -0.124 0.000 1.207 380 H CB -0.207 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 -0.300 120.091 120.400 -0.015 0.000 2.749 381 D HA 0.130 4.770 4.640 0.000 0.000 0.338 381 D C -1.789 174.427 176.300 -0.140 0.000 1.236 381 D CA -2.269 51.713 54.000 -0.030 0.000 0.845 381 D CB 0.522 41.330 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 -0.241 0.000 0.788 383 M N -3.995 115.562 119.600 -0.073 0.000 2.268 383 M HA 0.738 5.218 4.480 0.000 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 1.636 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 1.434 124.330 122.820 0.126 0.000 2.709 384 A HA 0.627 4.947 4.320 0.000 0.000 0.212 384 A C 1.387 179.122 177.584 0.251 0.000 1.280 384 A CA 0.331 52.487 52.037 0.198 0.000 1.034 384 A CB -0.261 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 3.649 3.960 0.000 0.000 0.227 385 G HA3 -0.311 3.649 3.960 0.000 0.000 0.227 385 G C 1.839 176.831 174.900 0.155 0.000 1.300 385 G CA 1.278 46.475 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 -0.050 3.910 3.960 0.000 0.000 0.220 386 G HA3 -0.050 3.910 3.960 0.000 0.000 0.220 386 G C 1.196 176.128 174.900 0.055 0.000 1.114 386 G CA 1.816 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 0.125 119.341 119.070 0.244 0.000 2.457 387 H HA 0.119 4.675 4.556 0.000 0.000 0.294 387 H C 2.714 178.181 175.328 0.232 0.000 1.064 387 H CA 0.986 57.211 56.048 0.296 0.000 1.330 387 H CB 0.145 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 -0.126 120.462 120.500 0.148 0.000 2.075 388 R HA -0.130 4.210 4.340 0.000 0.000 0.230 388 R C 2.295 178.534 176.300 -0.102 0.000 1.140 388 R CA 1.512 57.627 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 -0.598 118.904 119.600 -0.164 0.000 2.308 389 M HA -0.300 4.181 4.480 0.000 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 30.780 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 4.378 4.660 0.000 0.000 0.331 390 W C 2.620 178.992 176.519 -0.246 0.000 1.283 390 W CA 2.314 59.540 57.345 -0.198 0.000 1.252 390 W CB -0.849 28.538 29.460 -0.122 0.000 1.153 390 W HN 0.323 nan 8.180 nan 0.000 0.467 391 Q N -0.398 119.174 119.800 -0.379 0.000 2.156 391 Q HA -0.332 4.008 4.340 0.000 0.000 0.211 391 Q C 2.302 178.066 176.000 -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 -0.118 119.299 119.600 -0.305 0.000 2.086 392 M HA -0.143 4.337 4.480 0.000 0.000 0.261 392 M C 2.129 178.257 176.300 -0.287 0.000 1.067 392 M CA 1.703 56.847 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 4.268 4.320 0.000 0.000 0.219 393 A C 2.178 179.586 177.584 -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 0.183 108.726 108.800 -0.428 0.000 2.480 394 G HA2 -0.244 3.717 3.960 0.000 0.000 0.216 394 G HA3 -0.244 3.717 3.960 0.000 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 0.396 121.476 121.223 -0.239 0.000 2.079 395 L HA -0.003 4.337 4.340 0.000 0.000 0.210 395 L C 2.736 179.525 176.870 -0.135 0.000 1.081 395 L CA 2.463 57.204 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 -0.208 120.105 120.400 -0.146 0.000 2.032 396 K HA -0.213 4.107 4.320 0.000 0.000 0.209 396 K C 2.004 178.546 176.600 -0.095 0.000 1.048 396 K CA 1.565 57.784 56.287 -0.114 0.000 0.927 396 K CB -0.295 32.132 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 -0.190 4.130 4.320 0.000 0.000 0.218 397 A C 2.041 179.582 177.584 -0.072 0.000 1.169 397 A CA 1.538 53.527 52.037 -0.080 0.000 0.635 397 A CB -0.577 18.376 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 4.131 4.340 0.000 0.000 0.207 398 Q C 2.245 178.212 176.000 -0.055 0.000 0.993 398 Q CA 2.338 58.099 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 -0.108 4.232 4.340 0.000 0.000 0.236 399 R C 2.304 178.579 176.300 -0.043 0.000 1.137 399 R CA 1.248 57.319 56.100 -0.048 0.000 0.943 399 R CB -0.806 29.463 30.300 -0.052 0.000 0.846 399 R HN 0.396 nan 8.270 nan 0.000 0.431 400 A N 1.151 123.943 122.820 -0.048 0.000 1.986 400 A HA -0.284 4.036 4.320 0.000 0.000 0.220 400 A C 2.150 179.712 177.584 -0.037 0.000 1.171 400 A CA 1.758 53.770 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 0.259 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 4.221 4.340 0.000 0.000 0.198 401 Q C 2.281 178.265 176.000 -0.026 0.000 0.978 401 Q CA 2.901 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 -0.604 113.934 114.554 -0.027 0.000 2.822 402 T HA -0.239 4.111 4.350 0.000 0.000 0.270 402 T C 1.458 176.146 174.700 -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 0.499 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 4.538 4.640 0.000 0.000 0.192 403 D C 2.209 178.497 176.300 -0.019 0.000 0.990 403 D CA 1.902 55.889 54.000 -0.021 0.000 0.836 403 D CB -0.577 40.208 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 3.791 4.120 0.000 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 0.616 119.308 118.700 -0.012 0.000 2.025 405 N HA -0.189 4.551 4.740 0.000 0.000 0.194 405 N C 1.660 177.172 175.510 0.004 0.000 1.069 405 N CA 1.625 54.673 53.050 -0.004 0.000 0.855 405 N CB -0.316 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 0.828 119.529 118.700 0.002 0.000 2.133 406 N HA -0.191 4.549 4.740 0.000 0.000 0.193 406 N C 1.391 176.910 175.510 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 38.372 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 4.209 4.320 0.000 0.000 0.205 407 K C 1.972 178.599 176.600 0.044 0.000 1.049 407 K CA 0.923 57.219 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 -0.116 119.704 119.800 0.034 0.000 2.046 408 Q HA -0.011 4.329 4.340 0.000 0.000 0.200 408 Q C 1.806 177.868 176.000 0.105 0.000 0.975 408 Q CA 1.887 57.729 55.803 0.066 0.000 0.836 408 Q CB -0.441 28.318 28.738 0.035 0.000 0.896 408 Q HN 0.274 nan 8.270 nan 0.000 0.428 409 A N 0.698 123.555 122.820 0.062 0.000 1.859 409 A HA -0.208 4.112 4.320 0.000 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 4.121 4.320 0.000 0.000 0.218 410 A C 2.117 179.726 177.584 0.041 0.000 1.203 410 A CA 2.123 54.184 52.037 0.040 0.000 0.638 410 A CB -1.019 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 1.184 121.106 119.950 -0.047 0.000 2.069 411 F HA -0.236 4.292 4.527 0.000 0.000 0.298 411 F C 1.999 177.782 175.800 -0.027 0.000 1.113 411 F CA 2.286 60.240 58.000 -0.076 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 0.679 121.120 120.400 0.070 0.000 2.120 412 D HA -0.258 4.382 4.640 0.000 0.000 0.191 412 D C 2.436 178.674 176.300 -0.104 0.000 0.994 412 D CA 1.862 55.856 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 1.346 124.136 122.820 -0.049 0.000 1.954 413 A HA -0.285 4.035 4.320 0.000 0.000 0.222 413 A C 2.348 179.883 177.584 -0.081 0.000 1.199 413 A CA 3.494 55.502 52.037 -0.049 0.000 0.657 413 A CB -1.068 17.916 19.000 -0.027 0.000 0.823 413 A HN 0.321 nan 8.150 nan 0.000 0.463 414 A N -0.517 122.223 122.820 -0.133 0.000 1.865 414 A HA 0.111 4.432 4.320 0.000 0.000 0.217 414 A C 2.571 180.085 177.584 -0.115 0.000 1.191 414 A CA 2.546 54.505 52.037 -0.130 0.000 0.623 414 A CB -1.230 17.648 19.000 -0.203 0.000 0.826 414 A HN 1.379 nan 8.150 nan 0.000 0.444 415 A N -0.700 121.975 122.820 -0.242 0.000 1.978 415 A HA -0.177 4.143 4.320 0.000 0.000 0.220 415 A C 2.104 179.645 177.584 -0.072 0.000 1.170 415 A CA 1.942 53.904 52.037 -0.126 0.000 0.636 415 A CB -0.335 18.551 19.000 -0.190 0.000 0.810 415 A HN 0.400 nan 8.150 nan 0.000 0.448 416 K N -0.277 120.084 120.400 -0.066 0.000 1.967 416 K HA -0.093 4.228 4.320 0.000 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 1.344 121.521 120.200 -0.039 0.000 2.097 417 E HA -0.236 4.115 4.350 0.000 0.000 0.196 417 E C 1.931 178.506 176.600 -0.042 0.000 1.000 417 E CA 1.392 57.772 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 4.183 4.320 0.000 0.000 0.208 418 K C 2.164 178.709 176.600 -0.091 0.000 1.047 418 K CA 1.902 58.139 56.287 -0.083 0.000 0.928 418 K CB -0.647 31.771 32.500 -0.137 0.000 0.716 418 K HN -0.015 nan 8.250 nan 0.000 0.446 419 S N 0.092 115.747 115.700 -0.074 0.000 2.329 419 S HA -0.107 4.363 4.470 0.000 0.000 0.215 419 S C 1.294 175.867 174.600 -0.045 0.000 1.031 419 S CA 1.283 59.446 58.200 -0.061 0.000 0.985 419 S CB -0.645 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 1.781 122.160 120.400 -0.035 0.000 2.244 420 D HA -0.163 4.477 4.640 0.000 0.000 0.197 420 D C 1.939 178.222 176.300 -0.028 0.000 1.006 420 D CA 1.427 55.410 54.000 -0.027 0.000 0.888 420 D CB -0.673 40.114 40.800 -0.023 0.000 0.912 420 D HN 0.471 nan 8.370 nan 0.000 0.452 421 A N 1.345 124.145 122.820 -0.034 0.000 1.821 421 A HA -0.182 4.138 4.320 0.000 0.000 0.215 421 A C 1.853 179.416 177.584 -0.035 0.000 1.214 421 A CA 1.682 53.699 52.037 -0.033 0.000 0.608 421 A CB -0.714 18.264 19.000 -0.038 0.000 0.862 421 A HN 0.039 nan 8.150 nan 0.000 0.448 422 D N 0.005 120.377 120.400 -0.046 0.000 2.276 422 D HA -0.197 4.443 4.640 0.000 0.000 0.200 422 D C 1.928 178.207 176.300 -0.034 0.000 1.004 422 D CA 1.636 55.609 54.000 -0.045 0.000 0.898 422 D CB -0.157 40.607 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 0.269 4.589 4.320 0.000 0.000 0.210 423 A C 2.302 179.874 177.584 -0.019 0.000 1.208 423 A CA 1.108 53.132 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 -0.298 122.510 122.820 -0.019 0.000 2.131 424 A HA -0.005 4.315 4.320 0.000 0.000 0.220 424 A C 2.060 179.635 177.584 -0.016 0.000 1.158 424 A CA 1.617 53.645 52.037 -0.016 0.000 0.665 424 A CB -0.555 18.435 19.000 -0.016 0.000 0.795 424 A HN 0.708 nan 8.150 nan 0.000 0.460 425 L N 0.445 121.657 121.223 -0.018 0.000 2.023 425 L HA -0.099 4.241 4.340 0.000 0.000 0.205 425 L C 2.666 179.527 176.870 -0.015 0.000 1.073 425 L CA 2.702 57.532 54.840 -0.017 0.000 0.745 425 L CB -0.676 41.371 42.059 -0.020 0.000 0.900 425 L HN 0.398 nan 8.230 nan 0.000 0.435 426 S N -1.255 114.436 115.700 -0.016 0.000 2.400 426 S HA -0.188 4.282 4.470 0.000 0.000 0.232 426 S C 1.956 176.549 174.600 -0.012 0.000 1.025 426 S CA 1.341 59.532 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 2.832 118.525 115.700 -0.012 0.000 2.351 427 S HA -0.022 4.448 4.470 0.000 0.000 0.220 427 S C 2.446 177.039 174.600 -0.011 0.000 1.035 427 S CA 1.185 59.378 58.200 -0.011 0.000 1.031 427 S CB -1.079 62.114 63.200 -0.011 0.000 0.928 427 S HN 0.795 nan 8.310 nan 0.000 0.433 428 A N 2.093 124.906 122.820 -0.011 0.000 1.948 428 A HA -0.171 4.149 4.320 0.000 0.000 0.220 428 A C 2.173 179.751 177.584 -0.011 0.000 1.177 428 A CA 1.730 53.760 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 -0.883 118.711 119.600 -0.011 0.000 2.080 429 M HA -0.153 4.327 4.480 0.000 0.000 0.260 429 M C 2.115 178.409 176.300 -0.009 0.000 1.068 429 M CA 1.489 56.783 55.300 -0.010 0.000 1.109 429 M CB -1.061 31.533 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 4.190 4.350 0.000 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 0.967 116.661 115.700 -0.010 0.000 2.378 431 S HA -0.277 4.193 4.470 0.000 0.000 0.229 431 S C 2.068 176.660 174.600 -0.012 0.000 1.052 431 S CA 1.939 60.133 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 0.987 121.479 120.500 -0.012 0.000 2.103 432 R HA -0.191 4.149 4.340 0.000 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 0.842 121.236 120.400 -0.010 0.000 2.034 433 K HA -0.173 4.147 4.320 0.000 0.000 0.214 433 K C 2.164 178.758 176.600 -0.010 0.000 1.051 433 K CA 2.249 58.531 56.287 -0.009 0.000 0.931 433 K CB -0.140 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 0.037 120.431 120.400 -0.010 0.000 2.059 434 K HA -0.233 4.087 4.320 0.000 0.000 0.212 434 K C 2.205 178.797 176.600 -0.014 0.000 1.050 434 K CA 1.902 58.183 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 4.194 4.320 0.000 0.000 0.209 435 K C 1.934 178.516 176.600 -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 0.163 nan 8.250 nan 0.000 0.438 436 E N 0.461 120.645 120.200 -0.026 0.000 2.164 436 E HA -0.314 4.037 4.350 0.000 0.000 0.206 436 E C 1.013 177.602 176.600 -0.018 0.000 1.032 436 E CA 2.194 58.581 56.400 -0.023 0.000 0.832 436 E CB -0.065 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 -0.345 120.047 120.400 -0.013 0.000 2.107 437 D HA -0.152 4.488 4.640 0.000 0.000 0.204 437 D C 1.886 178.181 176.300 -0.009 0.000 0.978 437 D CA 1.899 55.895 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 1.456 121.847 120.400 -0.014 0.000 2.163 438 K HA -0.308 4.012 4.320 0.000 0.000 0.210 438 K C 1.770 178.354 176.600 -0.027 0.000 1.048 438 K CA 1.741 58.018 56.287 -0.016 0.000 0.928 438 K CB -0.177 32.310 32.500 -0.020 0.000 0.716 438 K HN 0.003 nan 8.250 nan 0.000 0.459 439 K N 0.407 120.776 120.400 -0.052 0.000 2.057 439 K HA -0.090 4.231 4.320 0.000 0.000 0.207 439 K C 2.326 178.914 176.600 -0.019 0.000 1.049 439 K CA 1.392 57.622 56.287 -0.095 0.000 0.931 439 K CB -0.010 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 0.275 120.779 120.500 0.006 0.000 2.091 440 R HA -0.096 4.244 4.340 0.000 0.000 0.238 440 R C 2.177 178.505 176.300 0.047 0.000 1.136 440 R CA 1.732 57.855 56.100 0.039 0.000 0.959 440 R CB -0.520 29.797 30.300 0.027 0.000 0.856 440 R HN 0.294 nan 8.270 nan 0.000 0.437 441 S N -0.541 115.177 115.700 0.030 0.000 2.727 441 S HA 0.165 4.635 4.470 0.000 0.000 0.226 441 S C 1.094 175.723 174.600 0.048 0.000 0.963 441 S CA 0.550 58.770 58.200 0.034 0.000 0.950 441 S CB 0.484 63.696 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 0.468 4.788 4.320 0.000 0.000 0.265 442 A C 1.300 179.031 177.584 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 4.371 4.350 0.000 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 0.202 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 1.088 119.847 118.700 0.099 0.000 2.446 444 N HA -0.048 4.692 4.740 0.000 0.000 0.179 444 N C 1.207 176.747 175.510 0.049 0.000 1.054 444 N CA 0.359 53.443 53.050 0.057 0.000 0.905 444 N CB 0.071 38.586 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 4.705 4.740 0.000 0.000 0.181 445 N C 1.292 176.835 175.510 0.054 0.000 1.078 445 N CA 0.139 53.221 53.050 0.054 0.000 0.902 445 N CB 0.135 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 1.555 122.813 121.223 0.059 0.000 2.023 446 L HA -0.103 4.238 4.340 0.000 0.000 0.205 446 L C 1.038 177.918 176.870 0.016 0.000 1.073 446 L CA 1.727 56.589 54.840 0.037 0.000 0.745 446 L CB -1.164 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 -0.003 118.702 118.700 0.008 0.000 2.272 447 N HA -0.202 4.538 4.740 0.000 0.000 0.185 447 N C 0.785 176.303 175.510 0.013 0.000 1.014 447 N CA 1.180 54.233 53.050 0.005 0.000 0.870 447 N CB -0.359 38.130 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 4.619 4.640 0.000 0.000 0.256 448 D C 0.221 176.533 176.300 0.021 0.000 1.197 448 D CA 0.679 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 -1.380 118.833 120.200 0.021 0.000 2.634 449 E HA 0.012 4.362 4.350 0.000 0.000 0.129 449 E C 0.928 177.542 176.600 0.023 0.000 0.836 449 E CA -0.033 56.381 56.400 0.023 0.000 1.403 449 E CB 0.195 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 0.198 120.608 120.400 0.017 0.000 2.412 450 K HA 0.150 4.471 4.320 0.000 0.000 0.201 450 K C 1.517 178.123 176.600 0.011 0.000 1.275 450 K CA 0.609 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 1.880 120.584 118.700 0.008 0.000 2.069 451 N HA -0.163 4.577 4.740 0.000 0.000 0.191 451 N C 0.582 176.096 175.510 0.007 0.000 1.031 451 N CA 0.951 54.005 53.050 0.006 0.000 0.852 451 N CB -0.069 38.422 38.487 0.006 0.000 1.018 451 N HN 0.064 nan 8.380 nan 0.000 0.423 452 K N 1.901 122.306 120.400 0.007 0.000 2.436 452 K HA 0.111 4.431 4.320 0.000 0.000 0.275 452 K C -2.398 174.205 176.600 0.005 0.000 0.999 452 K CA -1.094 55.196 56.287 0.005 0.000 0.980 452 K CB 0.257 32.760 32.500 0.005 0.000 0.919 452 K HN 0.036 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 -0.008 63.091 63.100 -0.002 0.000 0.768 453 P CB 0.605 32.301 31.700 -0.006 0.000 0.856 454 R N 2.130 122.630 120.500 0.000 0.000 2.854 454 R HA 0.679 5.019 4.340 0.000 0.000 0.271 454 R C -0.206 176.090 176.300 -0.006 0.000 0.996 454 R CA -1.127 54.973 56.100 -0.001 0.000 0.961 454 R CB 1.556 31.870 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 4.865 4.320 0.000 0.000 0.239 455 K C -0.054 176.553 176.600 0.011 0.000 0.991 455 K CA -0.830 55.437 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 4.222 3.960 0.000 0.000 0.316 456 G HA3 0.262 4.222 3.960 0.000 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 0.486 120.512 119.950 0.128 0.000 2.060 457 F HA -0.324 4.203 4.527 0.000 0.000 0.293 457 F C 2.696 178.538 175.800 0.069 0.000 1.096 457 F CA 2.759 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 4.073 4.320 0.000 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 -0.124 0.000 2.075 459 D HA -0.174 4.466 4.640 0.000 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 -0.183 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 4.328 4.550 0.000 0.000 0.282 460 Y C 2.540 178.312 175.900 -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 37.546 38.460 -0.100 0.000 0.969 460 Y HN 0.046 nan 8.280 nan 0.000 0.528 461 G N -1.653 106.994 108.800 -0.255 0.000 2.402 461 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 461 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 461 G C 1.352 176.156 174.900 -0.160 0.000 1.162 461 G CA 0.888 45.797 45.100 -0.319 0.000 0.777 461 G HN 0.407 nan 8.290 nan 0.000 0.539 462 H N 0.882 119.880 119.070 -0.121 0.000 2.546 462 H HA 0.018 4.574 4.556 0.000 0.000 0.277 462 H C 1.519 176.737 175.328 -0.183 0.000 1.004 462 H CA 0.823 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 -0.088 120.239 120.400 -0.120 0.000 2.378 463 D HA -0.091 4.549 4.640 0.000 0.000 0.222 463 D C -0.347 175.505 176.300 -0.746 0.000 0.980 463 D CA 0.883 54.635 54.000 -0.413 0.000 0.907 463 D CB 0.033 40.574 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 4.700 4.550 0.000 0.000 0.330 464 Y C 0.052 175.949 175.900 -0.006 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 3.162 122.430 119.070 0.330 0.000 3.157 465 H HA 0.043 4.599 4.556 0.000 0.000 0.299 465 H C -2.350 173.266 175.328 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 0.389 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 -0.161 177.100 177.300 -0.064 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 6.230 128.891 122.820 -0.265 0.000 2.507 467 A HA 0.275 4.595 4.320 0.000 0.000 0.235 467 A C -1.945 175.261 177.584 -0.629 0.000 1.070 467 A CA -0.538 50.951 52.037 -0.912 0.000 0.768 467 A CB -1.151 17.609 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 0.719 32.115 31.700 -0.507 0.000 0.984 469 K N 1.166 121.517 120.400 -0.083 0.000 2.349 469 K HA 0.051 4.371 4.320 0.000 0.000 0.289 469 K C 1.596 178.210 176.600 0.024 0.000 1.064 469 K CA 0.234 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 1.730 116.433 114.554 0.250 0.000 2.656 470 T HA -0.323 4.027 4.350 0.000 0.000 0.262 470 T C 1.304 175.983 174.700 -0.035 0.000 1.070 470 T CA 2.271 64.491 62.100 0.201 0.000 1.160 470 T CB -0.322 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 0.801 121.001 120.200 0.001 0.000 2.516 471 E HA 0.082 4.432 4.350 0.000 0.000 0.199 471 E C 1.797 178.355 176.600 -0.069 0.000 1.069 471 E CA 0.691 57.070 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 4.913 4.740 0.000 0.000 0.201 472 N C -0.479 174.938 175.510 -0.156 0.000 1.128 472 N CA -0.114 52.873 53.050 -0.105 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 4.201 4.170 0.000 0.000 0.291 473 I C 0.074 176.046 176.117 -0.242 0.000 1.089 473 I CA 0.136 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 4.662 124.951 120.400 -0.185 0.000 2.182 474 K HA 0.460 4.780 4.320 0.000 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 0.809 nan 8.250 nan 0.000 0.438 475 G N 2.389 111.117 108.800 -0.119 0.000 2.473 475 G HA2 -0.193 3.767 3.960 0.000 0.000 0.289 475 G HA3 -0.193 3.767 3.960 0.000 0.000 0.289 475 G C 0.063 174.878 174.900 -0.141 0.000 1.084 475 G CA -0.065 44.978 45.100 -0.095 0.000 1.215 475 G HN 0.577 nan 8.290 nan 0.000 0.527 476 L N -0.860 120.251 121.223 -0.186 0.000 4.496 476 L HA 0.404 4.744 4.340 0.000 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 -0.239 41.469 42.059 -0.585 0.000 1.550 476 L HN 1.951 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 3.757 3.960 0.000 0.000 0.227 477 G HA3 -0.203 3.757 3.960 0.000 0.000 0.227 477 G C -0.897 173.945 174.900 -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 0.236 120.601 120.400 -0.059 0.000 2.348 478 D HA 0.687 5.327 4.640 0.000 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 1.116 41.905 40.800 -0.018 0.000 1.139 478 D HN 0.349 nan 8.370 nan 0.000 0.466 479 L N 0.892 122.100 121.223 -0.024 0.000 2.436 479 L HA 0.348 4.688 4.340 0.000 0.000 0.268 479 L C -0.155 176.782 176.870 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 3.929 124.416 120.400 0.145 0.000 2.404 480 K HA 0.429 4.749 4.320 0.000 0.000 0.257 480 K C -2.364 174.334 176.600 0.163 0.000 1.026 480 K CA -1.691 54.673 56.287 0.128 0.000 0.951 480 K CB 1.767 34.317 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 1.040 109.797 108.800 -0.072 0.000 2.659 482 G HA2 0.527 4.487 3.960 0.000 0.000 0.296 482 G HA3 0.527 4.487 3.960 0.000 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 1.879 122.408 120.570 -0.069 0.000 2.996 483 I HA -0.028 4.142 4.170 0.000 0.000 0.310 483 I C -1.785 174.261 176.117 -0.119 0.000 1.225 483 I CA -0.522 60.730 61.300 -0.081 0.000 1.442 483 I CB 0.481 38.454 38.000 -0.045 0.000 1.334 483 I HN 0.160 nan 8.210 nan 0.000 0.550 484 P HA 0.182 nan 4.420 nan 0.000 0.274 484 P C -0.272 176.928 177.300 -0.166 0.000 1.231 484 P CA -0.192 62.799 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 -0.907 119.328 120.400 -0.275 0.000 2.604 485 K HA 0.091 4.411 4.320 0.000 0.000 0.201 485 K C -0.240 176.148 176.600 -0.352 0.000 1.733 485 K CA 0.074 56.231 56.287 -0.216 0.000 1.115 485 K CB 0.240 32.710 32.500 -0.050 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 4.531 4.350 0.000 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 -0.516 0.000 1.092 486 T CB 0.693 69.210 68.868 -0.584 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 2.488 122.867 120.400 -0.035 0.000 2.400 488 K HA 0.046 4.366 4.320 0.000 0.000 0.253 488 K C 1.364 177.952 176.600 -0.019 0.000 1.076 488 K CA 0.829 57.089 56.287 -0.044 0.000 0.887 488 K CB 0.172 32.626 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 4.646 4.340 0.000 0.000 0.228 489 Q C -0.621 175.380 176.000 0.001 0.000 0.902 489 Q CA 0.658 56.462 55.803 0.001 0.000 0.933 489 Q CB 0.565 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 -0.740 117.954 118.700 -0.011 0.000 2.287 490 N HA 0.563 5.304 4.740 0.000 0.000 0.289 490 N C -0.186 175.308 175.510 -0.026 0.000 1.066 490 N CA 0.492 53.543 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 3.964 3.960 0.000 0.000 0.222 491 G HA3 0.004 3.964 3.960 0.000 0.000 0.222 491 G C 0.330 175.210 174.900 -0.033 0.000 1.694 491 G CA 0.505 45.582 45.100 -0.038 0.000 1.432 491 G HN 1.111 nan 8.290 nan 0.000 0.476 492 G N -0.427 108.349 108.800 -0.041 0.000 4.111 492 G HA2 0.558 4.518 3.960 0.000 0.000 0.216 492 G HA3 0.558 4.518 3.960 0.000 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 0.269 109.039 108.800 -0.049 0.000 2.509 493 G HA2 0.611 4.572 3.960 0.000 0.000 0.328 493 G HA3 0.611 4.572 3.960 0.000 0.000 0.328 493 G C -0.155 174.705 174.900 -0.067 0.000 1.194 493 G CA -0.531 44.537 45.100 -0.054 0.000 0.967 493 G HN 0.240 nan 8.290 nan 0.000 0.488 494 K N -0.555 119.799 120.400 -0.077 0.000 2.386 494 K HA 0.391 4.711 4.320 0.000 0.000 0.249 494 K C 0.515 177.051 176.600 -0.107 0.000 1.055 494 K CA -0.174 56.052 56.287 -0.101 0.000 0.930 494 K CB 0.449 32.872 32.500 -0.128 0.000 1.230 494 K HN 0.357 nan 8.250 nan 0.000 0.507 495 R N 1.037 121.459 120.500 -0.130 0.000 2.540 495 R HA 0.237 4.577 4.340 0.000 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 3.288 123.653 120.400 -0.058 0.000 2.402 496 K HA 0.039 4.359 4.320 0.000 0.000 0.285 496 K C 0.214 176.580 176.600 -0.389 0.000 1.054 496 K CA 0.221 56.344 56.287 -0.273 0.000 1.001 496 K CB 0.732 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 3.125 123.303 120.500 -0.537 0.000 2.711 497 R HA 0.448 4.788 4.340 0.000 0.000 0.284 497 R C -1.510 174.506 176.300 -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 31.182 30.300 -0.174 0.000 1.162 497 R HN 0.476 nan 8.270 nan 0.000 0.465 498 W N 1.494 122.849 121.300 0.091 0.000 3.129 498 W HA 0.363 5.023 4.660 0.000 0.000 0.333 498 W C -0.711 175.893 176.519 0.143 0.000 1.141 498 W CA -0.889 56.513 57.345 0.094 0.000 1.224 498 W CB 0.439 29.951 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 5.044 4.350 0.000 0.000 0.295 499 T C 0.336 175.200 174.700 0.273 0.000 1.007 499 T CA 0.494 62.733 62.100 0.231 0.000 0.980 499 T CB 0.768 69.721 68.868 0.143 0.000 1.036 499 T HN 0.853 nan 8.240 nan 0.000 0.526 500 G N -1.209 107.721 108.800 0.216 0.000 2.559 500 G HA2 0.449 4.409 3.960 0.000 0.000 0.291 500 G HA3 0.449 4.409 3.960 0.000 0.000 0.291 500 G C -0.972 174.010 174.900 0.136 0.000 1.424 500 G CA -0.651 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 -0.366 120.097 120.400 0.105 0.000 2.697 501 D HA -0.165 4.476 4.640 0.000 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 -0.990 119.439 120.400 0.048 0.000 2.975 502 K HA -0.191 4.130 4.320 0.000 0.000 0.257 502 K C 0.503 177.130 176.600 0.044 0.000 1.005 502 K CA 1.667 57.979 56.287 0.041 0.000 0.738 502 K CB -1.543 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 3.699 3.960 0.000 0.000 0.272 503 G HA3 -0.261 3.699 3.960 0.000 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 -0.977 119.552 120.500 0.047 0.000 3.071 504 R HA 0.137 4.477 4.340 0.000 0.000 0.138 504 R C 0.535 176.844 176.300 0.015 0.000 0.826 504 R CA 0.114 56.233 56.100 0.033 0.000 1.659 504 R CB 0.598 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 4.816 4.320 0.000 0.000 0.266 505 K C -0.820 175.696 176.600 -0.141 0.000 0.980 505 K CA -0.243 55.980 56.287 -0.105 0.000 0.849 505 K CB 2.144 34.583 32.500 -0.103 0.000 1.098 505 K HN -0.050 nan 8.250 nan 0.000 0.445 506 I N 3.303 123.739 120.570 -0.223 0.000 2.460 506 I HA 0.371 4.541 4.170 0.000 0.000 0.298 506 I C -0.814 175.138 176.117 -0.274 0.000 0.989 506 I CA -0.993 60.260 61.300 -0.078 0.000 1.173 506 I CB 0.990 39.024 38.000 0.058 0.000 1.338 506 I HN 0.485 nan 8.210 nan 0.000 0.456 507 Y N 2.747 123.206 120.300 0.265 0.000 2.570 507 Y HA 0.574 5.125 4.550 0.000 0.000 0.345 507 Y C -0.424 175.790 175.900 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 1.051 121.637 120.200 0.644 0.000 2.321 508 E HA 0.037 4.387 4.350 0.000 0.000 0.281 508 E C -1.818 175.135 176.600 0.587 0.000 0.910 508 E CA -0.787 55.937 56.400 0.540 0.000 0.770 508 E CB 2.094 31.915 29.700 0.202 0.000 1.225 508 E HN 0.632 nan 8.360 nan 0.000 0.417 509 W N 4.986 126.552 121.300 0.444 0.000 2.303 509 W HA 0.066 4.726 4.660 0.000 0.000 0.318 509 W C -0.545 176.109 176.519 0.226 0.000 1.362 509 W CA 0.351 57.905 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 4.449 124.531 120.400 -0.529 0.000 2.479 510 D HA 0.012 4.652 4.640 0.000 0.000 0.218 510 D C 1.211 177.081 176.300 -0.716 0.000 1.131 510 D CA -0.013 53.742 54.000 -0.408 0.000 0.916 510 D CB 0.751 41.472 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 4.241 4.470 0.000 0.000 0.239 511 S C 1.568 176.214 174.600 0.077 0.000 0.989 511 S CA 0.696 58.880 58.200 -0.025 0.000 0.951 511 S CB -0.135 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 4.269 4.340 0.000 0.000 0.200 512 Q C 1.546 177.363 176.000 -0.304 0.000 0.974 512 Q CA 1.456 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 -1.911 117.227 119.070 0.113 0.000 3.170 513 H HA 0.297 4.853 4.556 0.000 0.000 0.264 513 H C 0.490 175.830 175.328 0.020 0.000 1.113 513 H CA 0.490 56.607 56.048 0.115 0.000 1.194 513 H CB 1.164 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 2.650 111.450 108.800 0.000 0.000 2.531 514 G HA2 -0.187 3.773 3.960 0.000 0.000 0.283 514 G HA3 -0.187 3.773 3.960 0.000 0.000 0.283 514 G C -0.304 174.369 174.900 -0.379 0.000 1.068 514 G CA 0.435 45.410 45.100 -0.209 0.000 1.273 514 G HN 0.663 nan 8.290 nan 0.000 0.532 515 E N -0.248 119.434 120.200 -0.864 0.000 2.389 515 E HA 0.587 4.937 4.350 0.000 0.000 0.281 515 E C -0.892 175.552 176.600 -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 30.446 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 0.413 4.753 4.340 0.000 0.000 0.248 516 L C -0.246 176.833 176.870 0.349 0.000 1.205 516 L CA 0.329 55.364 54.840 0.326 0.000 0.817 516 L CB 0.515 42.791 42.059 0.361 0.000 1.162 516 L HN 0.559 nan 8.230 nan 0.000 0.486 517 E N 0.126 120.591 120.200 0.442 0.000 2.304 517 E HA 0.461 4.811 4.350 0.000 0.000 0.277 517 E C -0.844 175.958 176.600 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 0.500 0.000 1.216 517 E HN 0.652 nan 8.360 nan 0.000 0.419 518 G N 1.405 110.231 108.800 0.043 0.000 2.389 518 G HA2 0.620 4.580 3.960 0.000 0.000 0.328 518 G HA3 0.620 4.580 3.960 0.000 0.000 0.328 518 G C -1.279 173.317 174.900 -0.507 0.000 1.133 518 G CA -0.230 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 -0.430 119.737 120.300 -0.222 0.000 2.441 519 Y HA 0.405 4.955 4.550 0.000 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 -0.078 0.000 1.032 519 Y CB 1.965 40.432 38.460 0.011 0.000 1.266 519 Y HN 0.730 nan 8.280 nan 0.000 0.441 520 R N 1.804 122.336 120.500 0.054 0.000 2.590 520 R HA 0.531 4.871 4.340 0.000 0.000 0.274 520 R C 0.822 177.162 176.300 0.066 0.000 1.061 520 R CA 0.651 56.770 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 3.188 126.034 122.820 0.044 0.000 1.873 521 A HA -0.241 4.079 4.320 0.000 0.000 0.211 521 A C 2.111 179.727 177.584 0.054 0.000 1.218 521 A CA 2.032 54.100 52.037 0.053 0.000 0.659 521 A CB -1.496 17.528 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 4.138 4.470 0.000 0.000 0.229 522 S C 1.800 176.421 174.600 0.036 0.000 1.048 522 S CA 2.049 60.269 58.200 0.033 0.000 1.117 522 S CB -1.008 62.208 63.200 0.026 0.000 1.020 522 S HN 0.672 nan 8.310 nan 0.000 0.430 523 D N 1.851 122.276 120.400 0.040 0.000 2.137 523 D HA -0.040 4.600 4.640 0.000 0.000 0.193 523 D C 1.716 178.054 176.300 0.064 0.000 0.993 523 D CA 2.516 56.544 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 0.858 nan 8.370 nan 0.000 0.448 524 G N -0.074 108.787 108.800 0.102 0.000 2.184 524 G HA2 -0.234 3.727 3.960 0.000 0.000 0.206 524 G HA3 -0.234 3.727 3.960 0.000 0.000 0.206 524 G C 0.163 175.221 174.900 0.264 0.000 0.995 524 G CA 0.476 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 4.800 4.340 0.000 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 4.823 123.803 119.070 -0.150 0.000 3.026 526 H HA 0.010 4.566 4.556 0.000 0.000 0.289 526 H C -0.080 175.092 175.328 -0.260 0.000 1.022 526 H CA 0.493 56.249 56.048 -0.487 0.000 1.477 526 H CB 0.461 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 4.369 125.220 121.223 -0.621 0.000 2.375 527 L HA 0.271 4.611 4.340 0.000 0.000 0.215 527 L C 1.404 177.928 176.870 -0.576 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 0.098 4.058 3.960 0.000 0.000 0.288 528 G HA3 0.098 4.058 3.960 0.000 0.000 0.288 528 G C -1.427 173.262 174.900 -0.352 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 -0.052 115.467 115.700 -0.301 0.000 2.552 529 S HA 0.826 5.296 4.470 0.000 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 1.105 64.316 63.200 0.018 0.000 0.998 529 S HN 0.566 nan 8.310 nan 0.000 0.474 530 F N 0.973 120.959 119.950 0.060 0.000 2.585 530 F HA 0.598 5.125 4.527 0.000 0.000 0.350 530 F C 0.442 176.270 175.800 0.047 0.000 1.074 530 F CA -1.472 56.556 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 0.547 121.085 120.400 0.230 0.000 2.391 531 D HA 0.337 4.977 4.640 0.000 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 1.164 64.252 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 -0.640 119.757 120.400 -0.005 0.000 2.052 533 K HA -0.174 4.146 4.320 0.000 0.000 0.215 533 K C 2.150 178.737 176.600 -0.022 0.000 1.053 533 K CA 2.548 58.826 56.287 -0.016 0.000 0.934 533 K CB -1.588 30.914 32.500 0.003 0.000 0.717 533 K HN 0.377 nan 8.250 nan 0.000 0.450 534 T N -4.706 109.846 114.554 -0.003 0.000 3.087 534 T HA 0.244 4.595 4.350 0.000 0.000 0.237 534 T C 1.421 176.123 174.700 0.005 0.000 0.990 534 T CA 1.212 63.313 62.100 0.000 0.000 1.160 534 T CB 0.553 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 1.619 110.446 108.800 0.044 0.000 2.168 535 G HA2 -0.144 3.816 3.960 0.000 0.000 0.197 535 G HA3 -0.144 3.816 3.960 0.000 0.000 0.197 535 G C -0.244 174.782 174.900 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 1.386 120.159 118.700 0.123 0.000 2.513 536 N HA 0.275 5.015 4.740 0.000 0.000 0.268 536 N C 0.735 176.260 175.510 0.024 0.000 1.180 536 N CA 0.209 53.302 53.050 0.072 0.000 0.948 536 N CB 0.624 39.127 38.487 0.027 0.000 1.083 536 N HN 0.575 nan 8.380 nan 0.000 0.455 537 Q N 0.943 120.679 119.800 -0.106 0.000 2.535 537 Q HA 0.185 4.525 4.340 0.000 0.000 0.228 537 Q C 0.349 176.240 176.000 -0.182 0.000 1.062 537 Q CA 0.102 55.700 55.803 -0.342 0.000 0.967 537 Q CB 0.647 29.148 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 4.634 4.340 0.000 0.000 0.344 538 L C -0.886 175.919 176.870 -0.109 0.000 1.196 538 L CA 0.197 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 4.911 4.320 0.000 0.000 0.256 539 K C -0.312 176.216 176.600 -0.120 0.000 0.939 539 K CA -0.421 55.804 56.287 -0.104 0.000 0.833 539 K CB 2.092 34.553 32.500 -0.065 0.000 1.318 539 K HN -0.038 nan 8.250 nan 0.000 0.433 540 G N 2.024 110.783 108.800 -0.069 0.000 2.588 540 G HA2 0.393 4.353 3.960 0.000 0.000 0.281 540 G HA3 0.393 4.353 3.960 0.000 0.000 0.281 540 G C -2.486 172.458 174.900 0.073 0.000 1.236 540 G CA -1.184 43.884 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 -0.851 176.526 177.300 0.129 0.000 1.205 541 P CA 0.153 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 4.016 124.459 120.400 0.072 0.000 2.462 542 D HA 0.216 4.856 4.640 0.000 0.000 0.245 542 D C -2.024 174.229 176.300 -0.079 0.000 1.122 542 D CA -2.463 51.454 54.000 -0.139 0.000 0.864 542 D CB 1.298 41.866 40.800 -0.387 0.000 1.098 542 D HN 0.021 nan 8.370 nan 0.000 0.541 543 P HA -0.106 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 1.075 64.174 63.100 -0.002 0.000 0.808 543 P CB 0.400 32.101 31.700 0.000 0.000 0.779 544 K N -0.231 120.146 120.400 -0.038 0.000 2.026 544 K HA -0.074 4.246 4.320 0.000 0.000 0.208 544 K C 0.939 177.531 176.600 -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 -0.056 0.000 2.347 545 R HA 0.070 4.410 4.340 0.000 0.000 0.304 545 R C -0.455 175.916 176.300 0.119 0.000 1.072 545 R CA 0.009 56.104 56.100 -0.008 0.000 0.980 545 R CB 0.250 30.443 30.300 -0.178 0.000 0.986 545 R HN 0.414 nan 8.270 nan 0.000 0.448 546 N N 1.220 120.067 118.700 0.245 0.000 3.127 546 N HA 0.256 4.996 4.740 0.000 0.000 0.239 546 N C -0.777 174.931 175.510 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 39.489 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 0.295 0.000 2.884 547 I HA 0.382 4.553 4.170 0.000 0.000 0.317 547 I C -0.353 175.734 176.117 -0.050 0.000 1.498 547 I CA -0.654 60.711 61.300 0.107 0.000 0.796 547 I CB 0.984 39.085 38.000 0.168 0.000 2.162 547 I HN 0.526 nan 8.210 nan 0.000 0.603 548 K N 2.857 123.220 120.400 -0.061 0.000 3.245 548 K HA 0.157 4.477 4.320 0.000 0.000 0.285 548 K C 0.025 176.451 176.600 -0.290 0.000 1.156 548 K CA 0.121 56.345 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 0.555 nan 8.250 nan 0.000 0.316 549 K N 0.488 120.467 120.400 -0.703 0.000 2.469 549 K HA 0.126 4.446 4.320 0.000 0.000 0.204 549 K C -1.298 174.521 176.600 -1.302 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 -1.236 0.000 0.863 549 K HN 0.113 nan 8.250 nan 0.000 0.530 550 Y N 0.123 120.406 120.300 -0.029 0.000 2.330 550 Y HA 0.294 4.844 4.550 0.000 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 4.340 4.340 0.000 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