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 3czb_1_A DATA FIRST_RESID 58 DATA SEQUENCE MPAALSFAGL AGWAEEDHLA ALNAFRAGcG VSKDPAAARV cGLAKATKDL DATA SEQUENCE DVSGAKAFIE ANFRVEAVDG GGDGLLTAYF APQYEARMSR NAEFSAPLRG DATA SEQUENCE LPADLVVLDL GPFEPALVGK KITGHVEGST FVPYPDRAEI EATPSDKPLA DATA SEQUENCE WMRPEELFFL QIQGSGVLVL PDGRRVRAVF AGTNGKPFVG IAIAMRDKGL DATA SEQUENCE LXXXXXXADA IRTWLAEHRG PEADAIMRLN PRYVFFRTVP DDGKEPAGAA DATA SEQUENCE GVALPPGRAI AVDPGYHAYG GFYWLDAAXX XXXXXFPVYR RAVTALDTGG DATA SEQUENCE AIKGEVRADL YMGSGAVAGV EAGRVRHTLR LYRLTPNP 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 58 M HA 0.000 nan 4.480 nan 0.000 0.227 58 M C 0.000 176.328 176.300 0.046 0.000 1.140 58 M CA 0.000 55.325 55.300 0.042 0.000 0.988 58 M CB 0.000 32.631 32.600 0.052 0.000 1.302 59 P HA 0.573 nan 4.420 nan 0.000 0.274 59 P C -1.177 176.161 177.300 0.065 0.000 1.260 59 P CA -0.566 62.557 63.100 0.038 0.000 0.793 59 P CB 0.434 32.149 31.700 0.026 0.000 1.048 60 A N 0.143 123.001 122.820 0.063 0.000 2.322 60 A HA 0.585 4.905 4.320 0.000 0.000 0.269 60 A C 0.218 177.896 177.584 0.158 0.000 1.094 60 A CA -0.198 51.921 52.037 0.136 0.000 0.807 60 A CB -0.084 18.930 19.000 0.023 0.000 1.047 60 A HN 0.675 nan 8.150 nan 0.000 0.487 61 A N 0.592 123.559 122.820 0.245 0.000 2.386 61 A HA 0.501 4.821 4.320 0.000 0.000 0.248 61 A C 0.726 178.345 177.584 0.059 0.000 1.082 61 A CA -0.269 51.815 52.037 0.078 0.000 0.789 61 A CB 0.130 19.080 19.000 -0.083 0.000 1.025 61 A HN 0.949 nan 8.150 nan 0.000 0.490 62 L N 0.533 121.732 121.223 -0.040 0.000 2.556 62 L HA 0.135 4.475 4.340 0.000 0.000 0.226 62 L C 0.750 177.516 176.870 -0.174 0.000 1.089 62 L CA 0.871 55.669 54.840 -0.071 0.000 0.864 62 L CB 0.101 42.130 42.059 -0.051 0.000 1.067 62 L HN 0.934 nan 8.230 nan 0.000 0.477 63 S N -3.308 112.246 115.700 -0.243 0.000 2.671 63 S HA 0.347 4.817 4.470 0.000 0.000 0.277 63 S C 0.184 174.500 174.600 -0.473 0.000 1.165 63 S CA -0.678 57.327 58.200 -0.326 0.000 0.822 63 S CB 0.700 63.805 63.200 -0.158 0.000 1.150 63 S HN -0.077 nan 8.310 nan 0.000 0.479 64 F N 1.049 120.754 119.950 -0.410 0.000 2.234 64 F HA 0.131 4.658 4.527 0.000 0.000 0.299 64 F C 2.868 178.442 175.800 -0.376 0.000 1.087 64 F CA 1.403 59.014 58.000 -0.648 0.000 1.340 64 F CB -0.894 37.639 39.000 -0.779 0.000 1.031 64 F HN 0.814 nan 8.300 nan 0.000 0.500 65 A N 0.070 122.876 122.820 -0.024 0.000 1.948 65 A HA -0.137 4.183 4.320 0.000 0.000 0.220 65 A C 2.466 180.040 177.584 -0.017 0.000 1.177 65 A CA 1.871 53.916 52.037 0.013 0.000 0.636 65 A CB -1.504 17.502 19.000 0.011 0.000 0.815 65 A HN 0.391 nan 8.150 nan 0.000 0.449 66 G N -1.804 106.947 108.800 -0.082 0.000 2.985 66 G HA2 0.346 4.307 3.960 0.000 0.000 0.209 66 G HA3 0.346 4.307 3.960 0.000 0.000 0.209 66 G C 0.232 175.081 174.900 -0.085 0.000 1.165 66 G CA -0.117 44.945 45.100 -0.064 0.000 0.776 66 G HN 0.329 nan 8.290 nan 0.000 0.541 67 L N 2.325 123.450 121.223 -0.163 0.000 2.295 67 L HA 0.644 4.984 4.340 0.000 0.000 0.288 67 L C 0.718 177.575 176.870 -0.022 0.000 1.079 67 L CA -0.999 53.690 54.840 -0.251 0.000 0.830 67 L CB 0.447 42.117 42.059 -0.648 0.000 1.200 67 L HN 0.076 nan 8.230 nan 0.000 0.438 68 A N 3.687 126.561 122.820 0.090 0.000 2.520 68 A HA 0.488 4.809 4.320 0.000 0.000 0.245 68 A C 1.334 179.113 177.584 0.324 0.000 1.072 68 A CA 0.583 52.727 52.037 0.178 0.000 0.761 68 A CB -0.330 18.772 19.000 0.170 0.000 1.004 68 A HN 1.482 nan 8.150 nan 0.000 0.499 69 G N 0.970 109.947 108.800 0.295 0.000 2.234 69 G HA2 -0.298 3.663 3.960 0.000 0.000 0.235 69 G HA3 -0.298 3.663 3.960 0.000 0.000 0.235 69 G C 1.122 176.271 174.900 0.416 0.000 0.997 69 G CA 0.658 45.994 45.100 0.394 0.000 0.623 69 G HN 1.042 nan 8.290 nan 0.000 0.514 70 W N 1.439 122.757 121.300 0.030 0.000 2.333 70 W HA 0.006 4.666 4.660 0.000 0.000 0.316 70 W C 2.451 179.052 176.519 0.136 0.000 1.215 70 W CA 2.457 59.738 57.345 -0.106 0.000 1.278 70 W CB -0.520 28.803 29.460 -0.228 0.000 1.154 70 W HN 0.557 nan 8.180 nan 0.000 0.486 71 A N 1.167 124.051 122.820 0.107 0.000 1.978 71 A HA -0.262 4.058 4.320 0.000 0.000 0.220 71 A C 1.658 179.223 177.584 -0.032 0.000 1.170 71 A CA 2.071 54.117 52.037 0.014 0.000 0.636 71 A CB -0.823 18.218 19.000 0.067 0.000 0.810 71 A HN 0.543 nan 8.150 nan 0.000 0.448 72 E N 0.444 120.627 120.200 -0.029 0.000 2.479 72 E HA 0.054 4.404 4.350 0.000 0.000 0.193 72 E C 0.354 176.849 176.600 -0.175 0.000 1.049 72 E CA 0.152 56.511 56.400 -0.069 0.000 0.870 72 E CB -0.479 29.214 29.700 -0.012 0.000 0.944 72 E HN 0.680 nan 8.360 nan 0.000 0.492 73 E N 2.401 122.407 120.200 -0.324 0.000 2.373 73 E HA -0.029 4.321 4.350 0.000 0.000 0.267 73 E C -0.367 175.799 176.600 -0.724 0.000 1.032 73 E CA -0.423 55.728 56.400 -0.415 0.000 0.889 73 E CB 0.695 30.230 29.700 -0.276 0.000 0.984 73 E HN -0.197 nan 8.360 nan 0.000 0.425 74 D N 3.080 123.258 120.400 -0.370 0.000 2.441 74 D HA 0.003 4.643 4.640 0.000 0.000 0.243 74 D C 0.022 176.165 176.300 -0.261 0.000 1.257 74 D CA 0.306 54.140 54.000 -0.276 0.000 1.027 74 D CB -0.277 40.452 40.800 -0.118 0.000 1.084 74 D HN 0.587 nan 8.370 nan 0.000 0.514 75 H N 1.913 120.891 119.070 -0.153 0.000 2.457 75 H HA -0.076 4.480 4.556 0.000 0.000 0.297 75 H C 1.965 177.283 175.328 -0.018 0.000 1.092 75 H CA 0.721 56.681 56.048 -0.146 0.000 1.309 75 H CB 0.382 29.983 29.762 -0.270 0.000 1.382 75 H HN 0.375 nan 8.280 nan 0.000 0.535 76 L N 0.020 121.283 121.223 0.067 0.000 2.027 76 L HA -0.187 4.153 4.340 0.000 0.000 0.206 76 L C 2.683 179.590 176.870 0.062 0.000 1.074 76 L CA 0.962 55.833 54.840 0.052 0.000 0.745 76 L CB -0.481 41.591 42.059 0.021 0.000 0.898 76 L HN 0.417 nan 8.230 nan 0.000 0.433 77 A N -0.190 122.659 122.820 0.048 0.000 1.908 77 A HA -0.259 4.061 4.320 0.000 0.000 0.218 77 A C 2.467 180.138 177.584 0.144 0.000 1.181 77 A CA 1.913 53.992 52.037 0.070 0.000 0.627 77 A CB -0.824 18.202 19.000 0.043 0.000 0.818 77 A HN 0.497 nan 8.150 nan 0.000 0.445 78 A N -0.469 122.469 122.820 0.197 0.000 1.873 78 A HA -0.143 4.177 4.320 0.000 0.000 0.218 78 A C 2.151 179.970 177.584 0.391 0.000 1.193 78 A CA 1.982 54.254 52.037 0.391 0.000 0.629 78 A CB -0.758 18.518 19.000 0.461 0.000 0.826 78 A HN 0.830 nan 8.150 nan 0.000 0.447 79 L N 0.161 121.537 121.223 0.255 0.000 2.141 79 L HA -0.102 4.238 4.340 0.000 0.000 0.209 79 L C 1.623 178.546 176.870 0.089 0.000 1.094 79 L CA 2.016 56.947 54.840 0.153 0.000 0.763 79 L CB -0.801 41.314 42.059 0.093 0.000 0.908 79 L HN 0.333 nan 8.230 nan 0.000 0.437 80 N N -0.185 118.564 118.700 0.081 0.000 2.331 80 N HA -0.015 4.725 4.740 0.000 0.000 0.180 80 N C 1.781 177.319 175.510 0.047 0.000 1.019 80 N CA 1.131 54.206 53.050 0.042 0.000 0.881 80 N CB -0.119 38.387 38.487 0.033 0.000 0.972 80 N HN 0.496 nan 8.380 nan 0.000 0.435 81 A N 0.378 123.265 122.820 0.111 0.000 1.897 81 A HA -0.085 4.235 4.320 0.000 0.000 0.215 81 A C 2.028 179.642 177.584 0.051 0.000 1.181 81 A CA 0.667 52.789 52.037 0.142 0.000 0.620 81 A CB -0.765 18.416 19.000 0.301 0.000 0.821 81 A HN 0.262 nan 8.150 nan 0.000 0.443 82 F N 0.866 120.629 119.950 -0.311 0.000 2.102 82 F HA -0.128 4.400 4.527 0.000 0.000 0.298 82 F C 2.327 177.998 175.800 -0.215 0.000 1.105 82 F CA 1.795 59.441 58.000 -0.590 0.000 1.239 82 F CB -0.339 37.956 39.000 -1.175 0.000 0.991 82 F HN 0.103 nan 8.300 nan 0.000 0.474 83 R N 0.257 120.615 120.500 -0.236 0.000 2.105 83 R HA -0.145 4.195 4.340 0.000 0.000 0.239 83 R C 2.433 178.605 176.300 -0.213 0.000 1.135 83 R CA 1.260 57.210 56.100 -0.250 0.000 0.967 83 R CB -0.920 29.325 30.300 -0.092 0.000 0.861 83 R HN 0.406 nan 8.270 nan 0.000 0.442 84 A N 0.119 122.862 122.820 -0.128 0.000 2.024 84 A HA -0.087 4.233 4.320 0.000 0.000 0.220 84 A C 2.045 179.566 177.584 -0.104 0.000 1.164 84 A CA 1.844 53.831 52.037 -0.082 0.000 0.643 84 A CB -0.405 18.580 19.000 -0.024 0.000 0.806 84 A HN 0.499 nan 8.150 nan 0.000 0.451 85 G N -1.752 106.956 108.800 -0.154 0.000 2.945 85 G HA2 0.055 4.015 3.960 0.000 0.000 0.225 85 G HA3 0.055 4.015 3.960 0.000 0.000 0.225 85 G C 1.404 176.203 174.900 -0.169 0.000 1.046 85 G CA 0.879 45.914 45.100 -0.108 0.000 0.842 85 G HN 0.780 nan 8.290 nan 0.000 0.543 86 c N 0.292 118.652 118.600 -0.399 0.000 2.425 86 c HA 0.176 4.746 4.570 0.000 0.000 0.277 86 c C 2.952 176.935 174.090 -0.178 0.000 1.280 86 c CA 1.004 57.076 56.329 -0.429 0.000 1.744 86 c CB -1.087 40.805 42.510 -1.030 0.000 1.989 86 c HN 0.292 nan 8.230 nan 0.000 0.491 87 G N 0.446 109.154 108.800 -0.154 0.000 2.501 87 G HA2 -0.081 3.879 3.960 0.000 0.000 0.220 87 G HA3 -0.081 3.879 3.960 0.000 0.000 0.220 87 G C 1.534 176.416 174.900 -0.030 0.000 1.114 87 G CA 1.158 46.215 45.100 -0.072 0.000 0.757 87 G HN 0.532 nan 8.290 nan 0.000 0.559 88 V N 0.166 120.067 119.914 -0.020 0.000 3.406 88 V HA 0.120 4.240 4.120 0.000 0.000 0.263 88 V C 1.684 177.816 176.094 0.062 0.000 1.172 88 V CA 0.589 62.902 62.300 0.022 0.000 1.140 88 V CB 0.181 32.019 31.823 0.025 0.000 0.784 88 V HN 0.355 nan 8.190 nan 0.000 0.467 89 S N -0.399 115.336 115.700 0.058 0.000 2.562 89 S HA 0.085 4.555 4.470 0.000 0.000 0.281 89 S C 1.107 175.752 174.600 0.075 0.000 1.333 89 S CA -0.059 58.194 58.200 0.089 0.000 1.052 89 S CB 1.015 64.274 63.200 0.098 0.000 0.884 89 S HN 0.418 nan 8.310 nan 0.000 0.506 90 K N 1.796 122.244 120.400 0.080 0.000 2.166 90 K HA 0.098 4.418 4.320 0.000 0.000 0.201 90 K C 0.480 177.114 176.600 0.056 0.000 1.052 90 K CA 0.211 56.535 56.287 0.061 0.000 0.969 90 K CB 0.003 32.535 32.500 0.054 0.000 0.761 90 K HN 0.674 nan 8.250 nan 0.000 0.459 91 D N 0.849 121.290 120.400 0.067 0.000 2.571 91 D HA -0.067 4.573 4.640 0.000 0.000 0.231 91 D C -1.850 174.484 176.300 0.056 0.000 1.133 91 D CA -0.760 53.277 54.000 0.062 0.000 0.862 91 D CB 1.185 42.033 40.800 0.079 0.000 1.179 91 D HN -0.032 nan 8.370 nan 0.000 0.474 92 P HA 0.047 nan 4.420 nan 0.000 0.224 92 P C 0.806 178.124 177.300 0.031 0.000 1.157 92 P CA 0.661 63.781 63.100 0.034 0.000 0.799 92 P CB 0.171 31.884 31.700 0.022 0.000 0.809 93 A N 0.361 123.196 122.820 0.025 0.000 2.014 93 A HA 0.062 4.383 4.320 0.000 0.000 0.218 93 A C 2.247 179.841 177.584 0.017 0.000 1.163 93 A CA 1.594 53.633 52.037 0.003 0.000 0.652 93 A CB -1.380 17.610 19.000 -0.016 0.000 0.808 93 A HN 0.193 nan 8.150 nan 0.000 0.449 94 A N -0.401 122.462 122.820 0.072 0.000 2.066 94 A HA 0.334 4.654 4.320 0.000 0.000 0.218 94 A C 2.321 180.001 177.584 0.160 0.000 1.157 94 A CA 1.498 53.631 52.037 0.161 0.000 0.670 94 A CB -0.595 18.526 19.000 0.202 0.000 0.804 94 A HN 0.828 nan 8.150 nan 0.000 0.453 95 A N -0.113 122.763 122.820 0.095 0.000 1.872 95 A HA -0.065 4.255 4.320 0.000 0.000 0.214 95 A C 2.209 179.843 177.584 0.082 0.000 1.187 95 A CA 1.374 53.457 52.037 0.077 0.000 0.614 95 A CB -0.484 18.546 19.000 0.050 0.000 0.826 95 A HN 0.486 nan 8.150 nan 0.000 0.442 96 R N -0.262 120.275 120.500 0.061 0.000 2.096 96 R HA -0.143 4.198 4.340 0.000 0.000 0.240 96 R C 1.970 178.330 176.300 0.099 0.000 1.139 96 R CA 2.050 58.183 56.100 0.056 0.000 0.952 96 R CB -0.429 29.881 30.300 0.017 0.000 0.854 96 R HN 0.334 nan 8.270 nan 0.000 0.436 97 V N -0.094 119.886 119.914 0.110 0.000 2.358 97 V HA -0.294 3.826 4.120 0.000 0.000 0.246 97 V C 2.547 178.908 176.094 0.446 0.000 1.047 97 V CA 1.658 64.075 62.300 0.195 0.000 1.035 97 V CB -0.628 31.179 31.823 -0.027 0.000 0.658 97 V HN 0.581 nan 8.190 nan 0.000 0.452 98 c N 1.152 119.994 118.600 0.403 0.000 2.401 98 c HA -0.158 4.412 4.570 0.000 0.000 0.276 98 c C 2.985 177.173 174.090 0.162 0.000 1.233 98 c CA 1.233 57.703 56.329 0.235 0.000 1.753 98 c CB -1.542 40.993 42.510 0.041 0.000 2.029 98 c HN 0.652 nan 8.230 nan 0.000 0.478 99 G N 0.026 108.908 108.800 0.136 0.000 2.418 99 G HA2 -0.131 3.829 3.960 0.000 0.000 0.217 99 G HA3 -0.131 3.829 3.960 0.000 0.000 0.217 99 G C 1.555 176.527 174.900 0.120 0.000 1.158 99 G CA 1.060 46.217 45.100 0.096 0.000 0.771 99 G HN 0.588 nan 8.290 nan 0.000 0.545 100 L N 0.645 121.982 121.223 0.190 0.000 2.093 100 L HA 0.049 4.389 4.340 0.000 0.000 0.208 100 L C 3.374 180.361 176.870 0.195 0.000 1.085 100 L CA 0.855 55.834 54.840 0.231 0.000 0.755 100 L CB -0.467 41.790 42.059 0.329 0.000 0.904 100 L HN 0.273 nan 8.230 nan 0.000 0.435 101 A N 0.545 123.503 122.820 0.229 0.000 1.877 101 A HA -0.221 4.099 4.320 0.000 0.000 0.216 101 A C 2.365 179.906 177.584 -0.071 0.000 1.186 101 A CA 1.790 53.786 52.037 -0.069 0.000 0.620 101 A CB -0.360 18.761 19.000 0.202 0.000 0.822 101 A HN 0.322 nan 8.150 nan 0.000 0.443 102 K N -0.453 119.950 120.400 0.004 0.000 2.148 102 K HA 0.030 4.350 4.320 0.000 0.000 0.204 102 K C 2.290 178.879 176.600 -0.018 0.000 1.050 102 K CA 0.924 57.199 56.287 -0.020 0.000 0.942 102 K CB -0.266 32.226 32.500 -0.014 0.000 0.724 102 K HN 0.446 nan 8.250 nan 0.000 0.446 103 A N 0.810 123.633 122.820 0.005 0.000 1.873 103 A HA -0.090 4.231 4.320 0.000 0.000 0.215 103 A C 1.507 179.088 177.584 -0.006 0.000 1.186 103 A CA 1.277 53.320 52.037 0.009 0.000 0.616 103 A CB -0.454 18.566 19.000 0.034 0.000 0.823 103 A HN 0.206 nan 8.150 nan 0.000 0.442 104 T N 1.631 116.171 114.554 -0.023 0.000 2.738 104 T HA 0.404 4.754 4.350 0.000 0.000 0.294 104 T C 0.018 174.674 174.700 -0.072 0.000 0.914 104 T CA -0.311 61.767 62.100 -0.037 0.000 1.052 104 T CB -0.372 68.478 68.868 -0.029 0.000 0.897 104 T HN 0.582 nan 8.240 nan 0.000 0.522 105 K N 2.924 123.300 120.400 -0.040 0.000 2.280 105 K HA 0.600 4.920 4.320 0.000 0.000 0.234 105 K C -0.321 176.262 176.600 -0.028 0.000 1.028 105 K CA -0.891 55.372 56.287 -0.041 0.000 0.882 105 K CB 0.957 33.440 32.500 -0.028 0.000 1.194 105 K HN 0.202 nan 8.250 nan 0.000 0.458 106 D N -0.472 119.913 120.400 -0.025 0.000 3.079 106 D HA -0.160 4.480 4.640 0.000 0.000 0.214 106 D C -0.378 175.915 176.300 -0.013 0.000 1.145 106 D CA 0.858 54.849 54.000 -0.015 0.000 0.958 106 D CB -1.326 39.469 40.800 -0.009 0.000 1.117 106 D HN 0.475 nan 8.370 nan 0.000 0.416 107 L N 1.464 122.674 121.223 -0.021 0.000 2.490 107 L HA 0.023 4.363 4.340 0.000 0.000 0.274 107 L C 1.436 178.303 176.870 -0.006 0.000 1.201 107 L CA 0.198 55.031 54.840 -0.012 0.000 0.869 107 L CB 0.305 42.349 42.059 -0.025 0.000 1.123 107 L HN 0.073 nan 8.230 nan 0.000 0.484 108 D N 2.081 122.482 120.400 0.000 0.000 2.440 108 D HA -0.004 4.636 4.640 0.000 0.000 0.269 108 D C 0.946 177.250 176.300 0.008 0.000 1.249 108 D CA -0.604 53.398 54.000 0.002 0.000 1.055 108 D CB 0.602 41.403 40.800 0.001 0.000 1.104 108 D HN 0.171 nan 8.370 nan 0.000 0.561 109 V N -0.091 119.830 119.914 0.011 0.000 2.490 109 V HA -0.221 3.899 4.120 0.000 0.000 0.250 109 V C 2.169 178.272 176.094 0.016 0.000 1.061 109 V CA 2.399 64.716 62.300 0.028 0.000 1.064 109 V CB -0.618 31.223 31.823 0.030 0.000 0.670 109 V HN 0.598 nan 8.190 nan 0.000 0.461 110 S N 0.088 115.785 115.700 -0.004 0.000 2.383 110 S HA -0.057 4.413 4.470 0.000 0.000 0.227 110 S C 1.849 176.432 174.600 -0.028 0.000 1.026 110 S CA 1.235 59.416 58.200 -0.031 0.000 0.981 110 S CB -0.502 62.686 63.200 -0.021 0.000 0.818 110 S HN 0.784 nan 8.310 nan 0.000 0.472 111 G N 1.204 110.006 108.800 0.004 0.000 2.402 111 G HA2 -0.003 3.957 3.960 0.000 0.000 0.216 111 G HA3 -0.003 3.957 3.960 0.000 0.000 0.216 111 G C 1.573 176.515 174.900 0.070 0.000 1.162 111 G CA 0.795 45.915 45.100 0.034 0.000 0.777 111 G HN 0.550 nan 8.290 nan 0.000 0.539 112 A N 0.769 123.620 122.820 0.052 0.000 1.908 112 A HA -0.053 4.267 4.320 0.000 0.000 0.218 112 A C 2.211 179.860 177.584 0.107 0.000 1.181 112 A CA 2.173 54.263 52.037 0.089 0.000 0.627 112 A CB -0.433 18.608 19.000 0.069 0.000 0.818 112 A HN 0.396 nan 8.150 nan 0.000 0.445 113 K N -0.326 120.047 120.400 -0.045 0.000 2.057 113 K HA -0.088 4.232 4.320 0.000 0.000 0.207 113 K C 2.149 178.689 176.600 -0.100 0.000 1.049 113 K CA 1.260 57.374 56.287 -0.288 0.000 0.931 113 K CB -0.329 31.718 32.500 -0.755 0.000 0.714 113 K HN 0.359 nan 8.250 nan 0.000 0.440 114 A N 0.760 123.558 122.820 -0.038 0.000 1.898 114 A HA -0.140 4.181 4.320 0.000 0.000 0.216 114 A C 1.974 179.600 177.584 0.069 0.000 1.181 114 A CA 1.165 53.202 52.037 0.000 0.000 0.620 114 A CB -0.765 18.242 19.000 0.011 0.000 0.819 114 A HN 0.514 nan 8.150 nan 0.000 0.442 115 F N 0.797 120.751 119.950 0.007 0.000 2.069 115 F HA -0.191 4.336 4.527 0.000 0.000 0.298 115 F C 1.974 177.841 175.800 0.113 0.000 1.113 115 F CA 1.951 59.984 58.000 0.055 0.000 1.214 115 F CB -0.241 38.803 39.000 0.075 0.000 0.978 115 F HN 0.184 nan 8.300 nan 0.000 0.474 116 I N 0.252 121.038 120.570 0.360 0.000 2.226 116 I HA -0.294 3.876 4.170 0.000 0.000 0.245 116 I C 2.233 178.378 176.117 0.048 0.000 1.100 116 I CA 1.781 63.254 61.300 0.289 0.000 1.374 116 I CB -0.599 37.550 38.000 0.247 0.000 1.057 116 I HN 0.219 nan 8.210 nan 0.000 0.413 117 E N 0.507 120.598 120.200 -0.181 0.000 2.268 117 E HA -0.137 4.213 4.350 0.000 0.000 0.195 117 E C 1.955 178.530 176.600 -0.043 0.000 0.995 117 E CA 0.987 57.218 56.400 -0.281 0.000 0.836 117 E CB -0.022 29.523 29.700 -0.259 0.000 0.763 117 E HN 0.506 nan 8.360 nan 0.000 0.491 118 A N 0.244 123.016 122.820 -0.080 0.000 2.308 118 A HA 0.091 4.412 4.320 0.000 0.000 0.217 118 A C 1.337 178.818 177.584 -0.172 0.000 1.216 118 A CA 0.136 52.109 52.037 -0.107 0.000 0.864 118 A CB 0.349 19.273 19.000 -0.127 0.000 0.902 118 A HN 0.064 nan 8.150 nan 0.000 0.499 119 N N -1.670 116.914 118.700 -0.194 0.000 2.145 119 N HA 0.273 5.013 4.740 0.000 0.000 0.219 119 N C -1.021 174.190 175.510 -0.498 0.000 1.266 119 N CA 0.304 53.104 53.050 -0.417 0.000 0.902 119 N CB 0.808 38.842 38.487 -0.755 0.000 1.078 119 N HN 0.378 nan 8.380 nan 0.000 0.513 120 F N 0.480 120.406 119.950 -0.041 0.000 2.603 120 F HA 0.526 5.053 4.527 0.000 0.000 0.317 120 F C 0.219 176.048 175.800 0.049 0.000 1.066 120 F CA -0.916 57.107 58.000 0.038 0.000 0.941 120 F CB 1.781 40.863 39.000 0.135 0.000 1.291 120 F HN -0.491 nan 8.300 nan 0.000 0.472 121 R N 0.198 120.772 120.500 0.123 0.000 2.803 121 R HA 0.753 5.093 4.340 0.000 0.000 0.276 121 R C -1.656 174.507 176.300 -0.228 0.000 0.978 121 R CA -1.016 55.033 56.100 -0.084 0.000 0.939 121 R CB 2.282 32.545 30.300 -0.062 0.000 1.179 121 R HN 0.367 nan 8.270 nan 0.000 0.472 122 V N 2.359 122.021 119.914 -0.421 0.000 2.333 122 V HA 0.241 4.362 4.120 0.000 0.000 0.274 122 V C -0.443 175.571 176.094 -0.134 0.000 1.028 122 V CA -0.262 61.765 62.300 -0.454 0.000 0.851 122 V CB 1.125 32.463 31.823 -0.808 0.000 1.000 122 V HN 0.714 nan 8.190 nan 0.000 0.456 123 E N 3.847 124.051 120.200 0.007 0.000 2.267 123 E HA 0.568 4.918 4.350 0.000 0.000 0.248 123 E C -0.077 176.580 176.600 0.096 0.000 0.899 123 E CA -0.577 55.852 56.400 0.049 0.000 0.764 123 E CB 1.838 31.550 29.700 0.021 0.000 1.227 123 E HN 0.813 nan 8.360 nan 0.000 0.421 124 A N 2.613 125.455 122.820 0.037 0.000 2.587 124 A HA 0.059 4.379 4.320 0.000 0.000 0.235 124 A C 0.318 177.816 177.584 -0.143 0.000 1.044 124 A CA 0.035 51.906 52.037 -0.277 0.000 0.754 124 A CB 0.290 19.123 19.000 -0.279 0.000 0.968 124 A HN 0.422 nan 8.150 nan 0.000 0.509 125 V N 2.937 122.753 119.914 -0.163 0.000 2.509 125 V HA 0.285 4.405 4.120 0.000 0.000 0.284 125 V C 0.809 176.861 176.094 -0.071 0.000 1.047 125 V CA 0.952 63.237 62.300 -0.025 0.000 0.952 125 V CB 1.111 32.987 31.823 0.089 0.000 0.988 125 V HN 1.194 nan 8.190 nan 0.000 0.469 126 D N 3.692 124.070 120.400 -0.037 0.000 2.811 126 D HA -0.195 4.445 4.640 0.000 0.000 0.231 126 D C 1.160 177.427 176.300 -0.055 0.000 1.157 126 D CA 1.817 55.789 54.000 -0.046 0.000 0.716 126 D CB -1.129 39.633 40.800 -0.064 0.000 1.077 126 D HN 1.450 nan 8.370 nan 0.000 0.428 127 G N -1.413 107.352 108.800 -0.059 0.000 2.168 127 G HA2 -0.014 3.946 3.960 0.000 0.000 0.263 127 G HA3 -0.014 3.946 3.960 0.000 0.000 0.263 127 G C 1.442 176.294 174.900 -0.081 0.000 0.977 127 G CA 0.880 45.946 45.100 -0.057 0.000 0.659 127 G HN 1.751 nan 8.290 nan 0.000 0.533 128 G N -1.729 106.990 108.800 -0.134 0.000 2.141 128 G HA2 0.245 4.206 3.960 0.000 0.000 0.231 128 G HA3 0.245 4.206 3.960 0.000 0.000 0.231 128 G C 1.274 176.118 174.900 -0.094 0.000 0.984 128 G CA 0.827 45.829 45.100 -0.163 0.000 0.660 128 G HN 2.074 nan 8.290 nan 0.000 0.525 129 G N -0.365 108.390 108.800 -0.075 0.000 2.569 129 G HA2 0.470 4.430 3.960 0.000 0.000 0.249 129 G HA3 0.470 4.430 3.960 0.000 0.000 0.249 129 G C -0.268 174.605 174.900 -0.046 0.000 1.216 129 G CA 0.043 45.114 45.100 -0.048 0.000 0.845 129 G HN 0.208 nan 8.290 nan 0.000 0.568 130 D N -0.265 120.118 120.400 -0.027 0.000 2.304 130 D HA 0.547 5.187 4.640 0.000 0.000 0.247 130 D C 0.763 177.048 176.300 -0.025 0.000 1.089 130 D CA 0.378 54.368 54.000 -0.017 0.000 0.910 130 D CB 1.702 42.501 40.800 -0.002 0.000 1.199 130 D HN 0.544 nan 8.370 nan 0.000 0.426 131 G N -0.206 108.581 108.800 -0.021 0.000 3.137 131 G HA2 0.525 4.485 3.960 0.000 0.000 0.196 131 G HA3 0.525 4.485 3.960 0.000 0.000 0.196 131 G C -1.672 173.223 174.900 -0.008 0.000 1.135 131 G CA -0.394 44.690 45.100 -0.026 0.000 0.803 131 G HN 0.379 nan 8.290 nan 0.000 0.619 132 L N -0.090 121.124 121.223 -0.015 0.000 2.436 132 L HA 0.796 5.136 4.340 0.000 0.000 0.268 132 L C -1.643 175.222 176.870 -0.009 0.000 0.974 132 L CA -0.768 54.074 54.840 0.004 0.000 0.826 132 L CB 1.936 43.999 42.059 0.008 0.000 1.291 132 L HN 0.485 nan 8.230 nan 0.000 0.406 133 L N 4.894 126.122 121.223 0.008 0.000 2.296 133 L HA 0.838 5.178 4.340 0.000 0.000 0.286 133 L C -0.008 176.845 176.870 -0.029 0.000 1.023 133 L CA 0.395 55.211 54.840 -0.041 0.000 0.812 133 L CB 1.513 43.520 42.059 -0.087 0.000 1.223 133 L HN 0.897 nan 8.230 nan 0.000 0.421 134 T N 1.879 116.410 114.554 -0.039 0.000 2.762 134 T HA 1.010 5.360 4.350 0.000 0.000 0.272 134 T C -0.468 174.213 174.700 -0.031 0.000 0.982 134 T CA -0.393 61.699 62.100 -0.014 0.000 1.013 134 T CB 1.624 70.513 68.868 0.036 0.000 1.309 134 T HN 0.904 nan 8.240 nan 0.000 0.572 135 A N 0.255 123.094 122.820 0.031 0.000 2.587 135 A HA 0.846 5.166 4.320 0.000 0.000 0.293 135 A C -1.713 176.013 177.584 0.238 0.000 1.087 135 A CA -1.073 51.007 52.037 0.071 0.000 0.692 135 A CB 1.188 20.119 19.000 -0.115 0.000 1.291 135 A HN 1.492 nan 8.150 nan 0.000 0.407 136 Y N -1.456 118.879 120.300 0.058 0.000 2.655 136 Y HA 0.871 5.421 4.550 0.000 0.000 0.336 136 Y C -1.116 174.890 175.900 0.176 0.000 1.154 136 Y CA -2.384 55.793 58.100 0.128 0.000 1.055 136 Y CB 0.835 39.336 38.460 0.070 0.000 1.295 136 Y HN 1.280 nan 8.280 nan 0.000 0.465 137 F N -0.346 119.556 119.950 -0.080 0.000 2.643 137 F HA 0.953 5.480 4.527 0.000 0.000 0.314 137 F C -0.980 174.837 175.800 0.028 0.000 1.096 137 F CA -1.967 55.887 58.000 -0.244 0.000 0.953 137 F CB 1.260 40.128 39.000 -0.220 0.000 1.345 137 F HN 0.831 nan 8.300 nan 0.000 0.468 138 A N 3.285 126.144 122.820 0.066 0.000 2.410 138 A HA 0.590 4.910 4.320 0.000 0.000 0.292 138 A C -2.608 174.915 177.584 -0.101 0.000 1.232 138 A CA -1.387 50.690 52.037 0.065 0.000 0.893 138 A CB -0.995 18.140 19.000 0.225 0.000 1.131 138 A HN 0.525 nan 8.150 nan 0.000 0.530 139 P HA 0.272 nan 4.420 nan 0.000 0.281 139 P C -0.937 176.135 177.300 -0.381 0.000 1.249 139 P CA -0.412 62.386 63.100 -0.504 0.000 0.810 139 P CB 0.979 32.264 31.700 -0.691 0.000 1.008 140 Q N 1.815 121.359 119.800 -0.427 0.000 2.339 140 Q HA 0.375 4.715 4.340 0.000 0.000 0.268 140 Q C -1.594 174.218 176.000 -0.313 0.000 1.027 140 Q CA -0.562 55.100 55.803 -0.235 0.000 0.759 140 Q CB 0.682 29.381 28.738 -0.064 0.000 1.244 140 Q HN 0.387 nan 8.270 nan 0.000 0.464 141 Y N 1.111 121.449 120.300 0.062 0.000 2.446 141 Y HA 0.316 4.866 4.550 0.000 0.000 0.338 141 Y C 0.146 176.109 175.900 0.105 0.000 1.055 141 Y CA -0.912 57.238 58.100 0.083 0.000 1.101 141 Y CB 1.520 40.022 38.460 0.070 0.000 1.221 141 Y HN 0.508 nan 8.280 nan 0.000 0.460 142 E N 1.467 121.862 120.200 0.324 0.000 2.373 142 E HA 0.553 4.903 4.350 0.000 0.000 0.267 142 E C -0.740 176.078 176.600 0.362 0.000 1.032 142 E CA -0.276 56.302 56.400 0.296 0.000 0.889 142 E CB 0.905 30.829 29.700 0.374 0.000 0.984 142 E HN 0.681 nan 8.360 nan 0.000 0.425 143 A N 2.908 125.826 122.820 0.163 0.000 2.583 143 A HA 0.731 5.051 4.320 0.000 0.000 0.289 143 A C -1.017 176.467 177.584 -0.167 0.000 1.151 143 A CA -0.891 51.208 52.037 0.103 0.000 0.695 143 A CB 1.580 20.651 19.000 0.119 0.000 1.290 143 A HN 0.415 nan 8.150 nan 0.000 0.419 144 R N -0.102 120.318 120.500 -0.133 0.000 2.888 144 R HA 0.537 4.877 4.340 0.000 0.000 0.266 144 R C -0.212 176.145 176.300 0.095 0.000 1.020 144 R CA -0.901 55.118 56.100 -0.135 0.000 0.963 144 R CB 1.107 31.246 30.300 -0.268 0.000 1.197 144 R HN 0.715 nan 8.270 nan 0.000 0.481 145 M N -0.099 119.550 119.600 0.082 0.000 2.431 145 M HA 0.196 4.676 4.480 0.000 0.000 0.237 145 M C -0.034 176.411 176.300 0.242 0.000 1.130 145 M CA 0.347 55.754 55.300 0.178 0.000 1.002 145 M CB -0.184 32.470 32.600 0.091 0.000 1.524 145 M HN 0.374 nan 8.290 nan 0.000 0.482 146 S N 0.705 116.461 115.700 0.094 0.000 2.543 146 S HA 0.504 4.975 4.470 0.000 0.000 0.271 146 S C -0.555 173.656 174.600 -0.649 0.000 1.148 146 S CA -0.923 57.141 58.200 -0.227 0.000 0.914 146 S CB 1.602 64.716 63.200 -0.143 0.000 1.096 146 S HN 0.558 nan 8.310 nan 0.000 0.471 147 R N 2.641 122.320 120.500 -1.368 0.000 2.537 147 R HA 0.493 4.833 4.340 0.000 0.000 0.280 147 R C 0.035 176.047 176.300 -0.480 0.000 1.058 147 R CA -0.102 55.237 56.100 -1.267 0.000 1.057 147 R CB -0.024 29.153 30.300 -1.872 0.000 0.973 147 R HN 0.624 nan 8.270 nan 0.000 0.438 148 N N 2.184 120.769 118.700 -0.192 0.000 3.229 148 N HA 0.278 5.018 4.740 0.000 0.000 0.315 148 N C 0.080 175.601 175.510 0.019 0.000 1.520 148 N CA -0.430 52.585 53.050 -0.059 0.000 0.769 148 N CB 0.646 39.140 38.487 0.012 0.000 1.766 148 N HN 0.472 nan 8.380 nan 0.000 0.618 149 A N -0.598 122.238 122.820 0.027 0.000 1.972 149 A HA -0.158 4.162 4.320 0.000 0.000 0.219 149 A C 1.802 179.404 177.584 0.030 0.000 1.169 149 A CA 1.846 53.897 52.037 0.023 0.000 0.635 149 A CB -0.861 18.145 19.000 0.010 0.000 0.810 149 A HN 0.819 nan 8.150 nan 0.000 0.446 150 E N -1.590 118.644 120.200 0.055 0.000 2.127 150 E HA 0.030 4.380 4.350 0.000 0.000 0.191 150 E C -0.460 176.039 176.600 -0.168 0.000 0.964 150 E CA 0.034 56.390 56.400 -0.073 0.000 0.832 150 E CB 0.086 29.723 29.700 -0.106 0.000 0.790 150 E HN 0.519 nan 8.360 nan 0.000 0.465 151 F N 1.533 121.525 119.950 0.070 0.000 2.509 151 F HA 0.148 4.676 4.527 0.000 0.000 0.344 151 F C 1.042 176.973 175.800 0.219 0.000 1.197 151 F CA -0.301 57.784 58.000 0.142 0.000 1.294 151 F CB 0.862 39.949 39.000 0.144 0.000 1.643 151 F HN -0.029 nan 8.300 nan 0.000 0.596 152 S N -0.224 115.656 115.700 0.299 0.000 2.540 152 S HA 0.497 4.967 4.470 0.000 0.000 0.218 152 S C 0.682 175.566 174.600 0.474 0.000 0.977 152 S CA -0.109 58.283 58.200 0.320 0.000 0.918 152 S CB 0.218 63.516 63.200 0.163 0.000 0.806 152 S HN 0.281 nan 8.310 nan 0.000 0.496 153 A N 3.266 126.330 122.820 0.407 0.000 2.271 153 A HA 0.750 5.070 4.320 0.000 0.000 0.317 153 A C -2.940 174.695 177.584 0.086 0.000 1.245 153 A CA -2.069 50.119 52.037 0.251 0.000 0.857 153 A CB 0.775 19.871 19.000 0.161 0.000 1.175 153 A HN 0.286 nan 8.150 nan 0.000 0.512 154 P HA 0.290 nan 4.420 nan 0.000 0.280 154 P C -0.647 176.497 177.300 -0.259 0.000 1.244 154 P CA -0.360 62.319 63.100 -0.701 0.000 0.784 154 P CB 1.090 32.267 31.700 -0.872 0.000 0.913 155 L N 4.835 125.903 121.223 -0.259 0.000 2.281 155 L HA 0.308 4.649 4.340 0.000 0.000 0.285 155 L C 0.288 177.149 176.870 -0.015 0.000 1.074 155 L CA 0.117 54.902 54.840 -0.091 0.000 0.817 155 L CB 0.048 42.020 42.059 -0.145 0.000 1.168 155 L HN 0.282 nan 8.230 nan 0.000 0.434 156 R N 3.630 124.236 120.500 0.177 0.000 2.514 156 R HA 0.616 4.956 4.340 0.000 0.000 0.301 156 R C 0.046 176.523 176.300 0.295 0.000 0.962 156 R CA -0.645 55.592 56.100 0.229 0.000 0.882 156 R CB 1.546 32.082 30.300 0.393 0.000 1.143 156 R HN 0.861 nan 8.270 nan 0.000 0.452 157 G N 1.722 110.607 108.800 0.142 0.000 2.562 157 G HA2 0.198 4.159 3.960 0.000 0.000 0.275 157 G HA3 0.198 4.159 3.960 0.000 0.000 0.275 157 G C -0.152 174.702 174.900 -0.076 0.000 1.196 157 G CA -0.799 44.341 45.100 0.067 0.000 0.908 157 G HN 0.415 nan 8.290 nan 0.000 0.524 158 L N 1.596 122.708 121.223 -0.185 0.000 2.584 158 L HA 0.094 4.435 4.340 0.000 0.000 0.272 158 L C -1.540 175.042 176.870 -0.479 0.000 1.195 158 L CA -1.018 53.544 54.840 -0.463 0.000 0.920 158 L CB 0.733 42.615 42.059 -0.294 0.000 1.173 158 L HN 0.286 nan 8.230 nan 0.000 0.489 159 P HA 0.029 nan 4.420 nan 0.000 0.268 159 P C 0.159 177.300 177.300 -0.265 0.000 1.204 159 P CA -0.135 62.709 63.100 -0.428 0.000 0.768 159 P CB 0.933 32.351 31.700 -0.470 0.000 0.842 160 A N 3.209 125.947 122.820 -0.136 0.000 2.015 160 A HA -0.170 4.150 4.320 0.000 0.000 0.219 160 A C 1.552 179.121 177.584 -0.025 0.000 1.163 160 A CA 1.667 53.661 52.037 -0.072 0.000 0.646 160 A CB -0.925 18.052 19.000 -0.037 0.000 0.806 160 A HN 0.641 nan 8.150 nan 0.000 0.448 161 D N -0.716 119.689 120.400 0.008 0.000 2.355 161 D HA 0.025 4.665 4.640 0.000 0.000 0.218 161 D C 0.654 177.040 176.300 0.143 0.000 1.004 161 D CA -0.087 53.975 54.000 0.103 0.000 0.880 161 D CB -0.519 40.382 40.800 0.169 0.000 0.911 161 D HN 0.427 nan 8.370 nan 0.000 0.528 162 L N 0.934 122.153 121.223 -0.007 0.000 2.305 162 L HA 0.381 4.721 4.340 0.000 0.000 0.281 162 L C -1.053 175.825 176.870 0.014 0.000 1.085 162 L CA -0.528 54.269 54.840 -0.071 0.000 0.813 162 L CB 1.207 42.956 42.059 -0.517 0.000 1.157 162 L HN -0.243 nan 8.230 nan 0.000 0.436 163 V N 5.515 125.513 119.914 0.139 0.000 2.588 163 V HA 0.321 4.441 4.120 0.000 0.000 0.304 163 V C -0.294 175.927 176.094 0.211 0.000 1.042 163 V CA -0.707 61.711 62.300 0.197 0.000 0.877 163 V CB 1.890 33.922 31.823 0.347 0.000 0.996 163 V HN 0.502 nan 8.190 nan 0.000 0.425 164 V N 6.005 125.997 119.914 0.130 0.000 2.320 164 V HA 0.318 4.438 4.120 0.000 0.000 0.265 164 V C 0.074 176.238 176.094 0.118 0.000 1.048 164 V CA -0.258 62.115 62.300 0.121 0.000 0.865 164 V CB 1.148 33.016 31.823 0.075 0.000 1.043 164 V HN 0.650 nan 8.190 nan 0.000 0.474 165 L N 4.041 125.345 121.223 0.136 0.000 2.260 165 L HA 0.421 4.761 4.340 0.000 0.000 0.289 165 L C 0.190 177.106 176.870 0.077 0.000 1.057 165 L CA -0.250 54.636 54.840 0.078 0.000 0.811 165 L CB 1.348 43.391 42.059 -0.026 0.000 1.184 165 L HN 0.658 nan 8.230 nan 0.000 0.429 166 D N 3.033 123.491 120.400 0.096 0.000 2.389 166 D HA 0.058 4.698 4.640 0.000 0.000 0.247 166 D C 0.710 177.113 176.300 0.172 0.000 1.128 166 D CA -0.287 53.773 54.000 0.101 0.000 0.884 166 D CB 1.193 42.040 40.800 0.079 0.000 1.194 166 D HN 0.322 nan 8.370 nan 0.000 0.441 167 L N 3.461 124.761 121.223 0.129 0.000 2.529 167 L HA 0.282 4.622 4.340 0.000 0.000 0.223 167 L C 2.239 179.250 176.870 0.236 0.000 1.113 167 L CA 0.729 55.664 54.840 0.159 0.000 0.861 167 L CB -0.621 41.457 42.059 0.032 0.000 1.012 167 L HN 0.711 nan 8.230 nan 0.000 0.461 168 G N 0.777 109.667 108.800 0.150 0.000 2.418 168 G HA2 -0.185 3.776 3.960 0.000 0.000 0.217 168 G HA3 -0.185 3.776 3.960 0.000 0.000 0.217 168 G C -0.679 174.268 174.900 0.078 0.000 1.158 168 G CA 0.453 45.611 45.100 0.097 0.000 0.771 168 G HN 0.317 nan 8.290 nan 0.000 0.545 169 P HA 0.025 nan 4.420 nan 0.000 0.236 169 P C 0.537 177.690 177.300 -0.245 0.000 1.172 169 P CA 0.737 63.754 63.100 -0.138 0.000 0.759 169 P CB -0.090 31.449 31.700 -0.269 0.000 0.843 170 F N -1.340 118.593 119.950 -0.028 0.000 2.680 170 F HA 0.282 4.810 4.527 0.000 0.000 0.290 170 F C 0.951 176.739 175.800 -0.019 0.000 1.114 170 F CA 0.162 58.146 58.000 -0.028 0.000 1.333 170 F CB 0.620 39.600 39.000 -0.035 0.000 1.091 170 F HN -0.257 nan 8.300 nan 0.000 0.606 171 E N -0.124 120.183 120.200 0.178 0.000 2.454 171 E HA 0.152 4.503 4.350 0.000 0.000 0.315 171 E C -2.221 174.419 176.600 0.066 0.000 0.907 171 E CA -1.377 55.082 56.400 0.098 0.000 0.797 171 E CB 1.896 31.649 29.700 0.088 0.000 1.396 171 E HN -0.180 nan 8.360 nan 0.000 0.389 172 P HA -0.224 nan 4.420 nan 0.000 0.217 172 P C 1.061 178.376 177.300 0.024 0.000 1.151 172 P CA 1.462 64.578 63.100 0.026 0.000 0.849 172 P CB 0.220 31.929 31.700 0.015 0.000 0.787 173 A N -1.281 121.553 122.820 0.023 0.000 2.186 173 A HA -0.099 4.221 4.320 0.000 0.000 0.219 173 A C 1.736 179.331 177.584 0.018 0.000 1.159 173 A CA 1.161 53.209 52.037 0.017 0.000 0.680 173 A CB -1.213 17.796 19.000 0.015 0.000 0.787 173 A HN 0.210 nan 8.150 nan 0.000 0.467 174 L N -0.525 120.715 121.223 0.029 0.000 3.014 174 L HA 0.221 4.561 4.340 0.000 0.000 0.263 174 L C 0.357 177.248 176.870 0.035 0.000 1.207 174 L CA -0.445 54.412 54.840 0.028 0.000 1.017 174 L CB 0.619 42.696 42.059 0.030 0.000 1.360 174 L HN 0.107 nan 8.230 nan 0.000 0.560 175 V N 1.562 121.495 119.914 0.032 0.000 2.694 175 V HA 0.157 4.277 4.120 0.000 0.000 0.306 175 V C 1.491 177.600 176.094 0.025 0.000 1.054 175 V CA 1.658 63.977 62.300 0.032 0.000 1.161 175 V CB 0.773 32.609 31.823 0.023 0.000 0.916 175 V HN 0.745 nan 8.190 nan 0.000 0.490 176 G N 4.652 113.469 108.800 0.029 0.000 2.189 176 G HA2 -0.218 3.742 3.960 0.000 0.000 0.267 176 G HA3 -0.218 3.742 3.960 0.000 0.000 0.267 176 G C 0.246 175.160 174.900 0.023 0.000 0.975 176 G CA 0.571 45.685 45.100 0.024 0.000 0.644 176 G HN 0.683 nan 8.290 nan 0.000 0.537 177 K N 0.014 120.429 120.400 0.025 0.000 2.106 177 K HA 0.773 5.093 4.320 0.000 0.000 0.246 177 K C 0.236 176.854 176.600 0.031 0.000 0.987 177 K CA -0.337 55.963 56.287 0.021 0.000 0.904 177 K CB 1.615 34.123 32.500 0.014 0.000 1.071 177 K HN 0.300 nan 8.250 nan 0.000 0.453 178 K N 0.477 120.895 120.400 0.031 0.000 2.522 178 K HA 0.578 4.898 4.320 0.000 0.000 0.275 178 K C -0.659 175.969 176.600 0.048 0.000 1.006 178 K CA -0.761 55.552 56.287 0.044 0.000 0.890 178 K CB 2.068 34.600 32.500 0.054 0.000 1.475 178 K HN 0.676 nan 8.250 nan 0.000 0.441 179 I N -2.748 117.866 120.570 0.074 0.000 3.095 179 I HA 0.596 4.767 4.170 0.000 0.000 0.310 179 I C -1.155 175.065 176.117 0.172 0.000 1.196 179 I CA -0.693 60.672 61.300 0.108 0.000 0.985 179 I CB 2.651 40.721 38.000 0.116 0.000 1.250 179 I HN 0.332 nan 8.210 nan 0.000 0.446 180 T N 2.206 116.863 114.554 0.173 0.000 2.841 180 T HA 0.822 5.172 4.350 0.000 0.000 0.285 180 T C -0.093 174.703 174.700 0.159 0.000 0.991 180 T CA -0.506 61.699 62.100 0.176 0.000 0.966 180 T CB 1.565 70.500 68.868 0.113 0.000 0.962 180 T HN 1.174 nan 8.240 nan 0.000 0.438 181 G N 1.730 110.601 108.800 0.119 0.000 2.561 181 G HA2 0.625 4.585 3.960 0.000 0.000 0.310 181 G HA3 0.625 4.585 3.960 0.000 0.000 0.310 181 G C -1.953 172.807 174.900 -0.234 0.000 1.292 181 G CA -0.800 44.199 45.100 -0.167 0.000 0.811 181 G HN 0.920 nan 8.290 nan 0.000 0.482 182 H N -1.482 117.174 119.070 -0.690 0.000 2.961 182 H HA 0.661 5.218 4.556 0.000 0.000 0.371 182 H C -0.989 174.098 175.328 -0.403 0.000 1.190 182 H CA -1.013 54.811 56.048 -0.374 0.000 1.138 182 H CB 0.950 30.674 29.762 -0.064 0.000 1.816 182 H HN 0.472 nan 8.280 nan 0.000 0.551 183 V N 1.898 121.719 119.914 -0.156 0.000 2.599 183 V HA 0.062 4.182 4.120 0.000 0.000 0.300 183 V C 0.737 176.630 176.094 -0.334 0.000 1.034 183 V CA 0.502 62.743 62.300 -0.099 0.000 1.115 183 V CB 0.405 32.277 31.823 0.082 0.000 0.934 183 V HN 0.835 nan 8.190 nan 0.000 0.485 184 E N 4.538 124.561 120.200 -0.295 0.000 2.343 184 E HA 0.504 4.855 4.350 0.000 0.000 0.260 184 E C 0.373 176.902 176.600 -0.118 0.000 0.908 184 E CA 0.368 56.616 56.400 -0.254 0.000 0.814 184 E CB 1.325 30.803 29.700 -0.369 0.000 1.302 184 E HN 0.898 nan 8.360 nan 0.000 0.408 185 G N 3.577 112.335 108.800 -0.069 0.000 2.536 185 G HA2 -0.361 3.599 3.960 0.000 0.000 0.277 185 G HA3 -0.361 3.599 3.960 0.000 0.000 0.277 185 G C 0.562 175.453 174.900 -0.014 0.000 1.155 185 G CA 0.425 45.504 45.100 -0.035 0.000 0.960 185 G HN 1.050 nan 8.290 nan 0.000 0.544 186 S N -0.396 115.301 115.700 -0.006 0.000 2.575 186 S HA 0.595 5.065 4.470 0.000 0.000 0.237 186 S C 0.573 175.188 174.600 0.025 0.000 0.975 186 S CA 1.278 59.484 58.200 0.011 0.000 0.960 186 S CB 0.571 63.776 63.200 0.008 0.000 0.822 186 S HN 1.502 nan 8.310 nan 0.000 0.472 187 T N 0.291 114.859 114.554 0.024 0.000 2.693 187 T HA 0.700 5.050 4.350 0.000 0.000 0.278 187 T C -2.179 172.585 174.700 0.107 0.000 0.994 187 T CA -0.772 61.364 62.100 0.059 0.000 1.033 187 T CB 1.325 70.213 68.868 0.034 0.000 1.342 187 T HN 0.259 nan 8.240 nan 0.000 0.538 188 F N 2.251 122.163 119.950 -0.064 0.000 2.557 188 F HA 0.646 5.173 4.527 0.000 0.000 0.316 188 F C -0.838 174.925 175.800 -0.062 0.000 1.141 188 F CA -0.580 57.379 58.000 -0.069 0.000 0.922 188 F CB 1.462 40.444 39.000 -0.030 0.000 1.194 188 F HN 0.483 nan 8.300 nan 0.000 0.443 189 V N 3.180 122.852 119.914 -0.404 0.000 3.001 189 V HA 0.784 4.904 4.120 0.000 0.000 0.314 189 V C -2.889 173.060 176.094 -0.241 0.000 1.099 189 V CA -2.975 59.184 62.300 -0.235 0.000 0.989 189 V CB 1.632 33.343 31.823 -0.186 0.000 1.040 189 V HN 0.593 nan 8.190 nan 0.000 0.434 190 P HA 0.161 nan 4.420 nan 0.000 0.269 190 P C -0.963 176.340 177.300 0.004 0.000 1.209 190 P CA 0.196 63.284 63.100 -0.019 0.000 0.776 190 P CB 0.019 31.725 31.700 0.010 0.000 0.876 191 Y N 4.466 124.738 120.300 -0.047 0.000 2.610 191 Y HA 0.064 4.614 4.550 0.000 0.000 0.332 191 Y C -1.634 174.217 175.900 -0.082 0.000 1.201 191 Y CA -1.094 56.941 58.100 -0.107 0.000 1.465 191 Y CB -0.409 37.993 38.460 -0.096 0.000 1.283 191 Y HN 0.418 nan 8.280 nan 0.000 0.563 192 P HA -0.074 nan 4.420 nan 0.000 0.267 192 P C -1.014 176.290 177.300 0.007 0.000 1.201 192 P CA 0.080 63.058 63.100 -0.204 0.000 0.775 192 P CB 0.450 31.953 31.700 -0.329 0.000 0.854 193 D N 0.927 121.324 120.400 -0.004 0.000 2.433 193 D HA 0.099 4.739 4.640 0.000 0.000 0.255 193 D C 1.354 177.657 176.300 0.005 0.000 1.226 193 D CA -0.448 53.568 54.000 0.026 0.000 1.015 193 D CB 0.306 41.116 40.800 0.016 0.000 1.091 193 D HN 0.256 nan 8.370 nan 0.000 0.527 194 R N -0.173 120.349 120.500 0.037 0.000 2.115 194 R HA -0.272 4.068 4.340 0.000 0.000 0.239 194 R C 2.094 178.393 176.300 -0.001 0.000 1.133 194 R CA 2.275 58.408 56.100 0.054 0.000 0.935 194 R CB -0.947 29.442 30.300 0.148 0.000 0.853 194 R HN 0.574 nan 8.270 nan 0.000 0.433 195 A N 0.764 123.595 122.820 0.017 0.000 1.903 195 A HA -0.294 4.026 4.320 0.000 0.000 0.219 195 A C 2.100 179.670 177.584 -0.022 0.000 1.191 195 A CA 2.080 54.121 52.037 0.007 0.000 0.638 195 A CB -0.794 18.211 19.000 0.007 0.000 0.823 195 A HN 0.719 nan 8.150 nan 0.000 0.451 196 E N -0.658 119.518 120.200 -0.040 0.000 2.158 196 E HA -0.078 4.272 4.350 0.000 0.000 0.191 196 E C 1.874 178.422 176.600 -0.086 0.000 0.982 196 E CA 0.744 57.109 56.400 -0.058 0.000 0.823 196 E CB -0.170 29.489 29.700 -0.068 0.000 0.766 196 E HN 0.680 nan 8.360 nan 0.000 0.468 197 I N 1.209 121.705 120.570 -0.124 0.000 2.252 197 I HA -0.221 3.949 4.170 0.000 0.000 0.245 197 I C 2.032 178.041 176.117 -0.179 0.000 1.102 197 I CA 1.198 62.386 61.300 -0.186 0.000 1.385 197 I CB -0.144 37.618 38.000 -0.396 0.000 1.064 197 I HN 0.095 nan 8.210 nan 0.000 0.414 198 E N 0.578 120.691 120.200 -0.146 0.000 2.472 198 E HA -0.122 4.228 4.350 0.000 0.000 0.200 198 E C 1.874 178.470 176.600 -0.008 0.000 1.046 198 E CA 0.732 57.102 56.400 -0.051 0.000 0.871 198 E CB 0.010 29.725 29.700 0.025 0.000 0.806 198 E HN 0.512 nan 8.360 nan 0.000 0.533 199 A N 0.870 123.677 122.820 -0.022 0.000 2.220 199 A HA 0.025 4.346 4.320 0.000 0.000 0.211 199 A C 1.127 178.711 177.584 0.001 0.000 1.176 199 A CA 0.188 52.224 52.037 -0.002 0.000 0.834 199 A CB 0.181 19.176 19.000 -0.009 0.000 0.868 199 A HN 0.186 nan 8.150 nan 0.000 0.488 200 T N 0.196 114.743 114.554 -0.012 0.000 2.795 200 T HA 0.591 4.941 4.350 0.000 0.000 0.282 200 T C -2.697 172.013 174.700 0.017 0.000 0.980 200 T CA -2.069 60.031 62.100 -0.001 0.000 1.012 200 T CB 1.671 70.528 68.868 -0.018 0.000 0.936 200 T HN 0.084 nan 8.240 nan 0.000 0.457 201 P HA 0.258 nan 4.420 nan 0.000 0.274 201 P C -0.271 177.062 177.300 0.055 0.000 1.237 201 P CA -0.477 62.666 63.100 0.073 0.000 0.793 201 P CB 0.783 32.542 31.700 0.098 0.000 0.977 202 S N 0.265 115.999 115.700 0.056 0.000 2.513 202 S HA 0.095 4.565 4.470 0.000 0.000 0.276 202 S C 0.986 175.615 174.600 0.050 0.000 1.254 202 S CA -0.328 57.884 58.200 0.020 0.000 1.053 202 S CB 0.092 63.258 63.200 -0.057 0.000 0.958 202 S HN 0.352 nan 8.310 nan 0.000 0.491 203 D N 2.971 123.392 120.400 0.034 0.000 2.077 203 D HA -0.028 4.612 4.640 0.000 0.000 0.193 203 D C 0.523 176.853 176.300 0.049 0.000 0.989 203 D CA 1.440 55.464 54.000 0.041 0.000 0.831 203 D CB 0.191 41.005 40.800 0.022 0.000 0.979 203 D HN 0.512 nan 8.370 nan 0.000 0.449 204 K N -0.130 120.286 120.400 0.027 0.000 2.753 204 K HA 0.332 4.652 4.320 0.000 0.000 0.185 204 K C -2.757 173.844 176.600 0.001 0.000 1.071 204 K CA -1.652 54.653 56.287 0.030 0.000 0.999 204 K CB 1.402 33.917 32.500 0.024 0.000 1.244 204 K HN -0.059 nan 8.250 nan 0.000 0.594 205 P HA 0.067 nan 4.420 nan 0.000 0.271 205 P C 0.328 177.562 177.300 -0.111 0.000 1.218 205 P CA -0.318 62.686 63.100 -0.160 0.000 0.780 205 P CB 0.835 32.265 31.700 -0.450 0.000 0.901 206 L N 0.296 121.452 121.223 -0.112 0.000 2.313 206 L HA 0.242 4.583 4.340 0.000 0.000 0.214 206 L C 1.045 177.879 176.870 -0.059 0.000 1.119 206 L CA 0.808 55.617 54.840 -0.052 0.000 0.809 206 L CB -0.289 41.761 42.059 -0.015 0.000 0.933 206 L HN 0.518 nan 8.230 nan 0.000 0.449 207 A N -1.989 120.736 122.820 -0.158 0.000 2.415 207 A HA 0.492 4.812 4.320 0.000 0.000 0.294 207 A C -2.484 174.950 177.584 -0.250 0.000 1.019 207 A CA -0.679 51.319 52.037 -0.066 0.000 0.603 207 A CB 0.148 19.144 19.000 -0.007 0.000 1.382 207 A HN 0.042 nan 8.150 nan 0.000 0.483 208 W N -0.237 121.103 121.300 0.066 0.000 2.785 208 W HA 0.808 5.468 4.660 0.000 0.000 0.333 208 W C -0.024 176.630 176.519 0.225 0.000 1.062 208 W CA -0.151 57.270 57.345 0.126 0.000 1.233 208 W CB 1.972 31.511 29.460 0.130 0.000 1.413 208 W HN 0.710 nan 8.180 nan 0.000 0.489 209 M N 1.519 121.373 119.600 0.424 0.000 2.691 209 M HA 0.521 5.001 4.480 0.000 0.000 0.293 209 M C -0.101 176.325 176.300 0.210 0.000 1.259 209 M CA -1.280 54.233 55.300 0.355 0.000 0.827 209 M CB 2.363 35.031 32.600 0.114 0.000 1.753 209 M HN 0.269 nan 8.290 nan 0.000 0.465 210 R N 0.882 121.376 120.500 -0.009 0.000 2.491 210 R HA 0.159 4.499 4.340 0.000 0.000 0.283 210 R C -1.872 174.430 176.300 0.003 0.000 1.072 210 R CA -1.425 54.599 56.100 -0.126 0.000 1.048 210 R CB 0.132 30.298 30.300 -0.223 0.000 0.983 210 R HN 0.278 nan 8.270 nan 0.000 0.450 211 P HA -0.225 nan 4.420 nan 0.000 0.214 211 P C 0.343 177.712 177.300 0.116 0.000 1.163 211 P CA 1.451 64.602 63.100 0.085 0.000 0.889 211 P CB 0.244 31.991 31.700 0.078 0.000 0.790 212 E N -0.100 120.164 120.200 0.106 0.000 2.204 212 E HA -0.179 4.172 4.350 0.000 0.000 0.195 212 E C 1.771 178.547 176.600 0.293 0.000 0.990 212 E CA 1.146 57.666 56.400 0.201 0.000 0.821 212 E CB -0.924 28.892 29.700 0.193 0.000 0.750 212 E HN 0.472 nan 8.360 nan 0.000 0.477 213 E N 0.154 120.424 120.200 0.117 0.000 2.122 213 E HA -0.048 4.302 4.350 0.000 0.000 0.190 213 E C 1.866 178.335 176.600 -0.219 0.000 0.977 213 E CA 0.299 56.678 56.400 -0.036 0.000 0.820 213 E CB -0.085 29.572 29.700 -0.071 0.000 0.770 213 E HN 0.130 nan 8.360 nan 0.000 0.462 214 L N 0.971 122.132 121.223 -0.102 0.000 2.012 214 L HA -0.169 4.171 4.340 0.000 0.000 0.210 214 L C 2.095 178.932 176.870 -0.056 0.000 1.073 214 L CA 1.641 56.407 54.840 -0.123 0.000 0.748 214 L CB -0.734 41.304 42.059 -0.034 0.000 0.891 214 L HN 0.069 nan 8.230 nan 0.000 0.431 215 F N -0.819 119.077 119.950 -0.090 0.000 2.120 215 F HA -0.314 4.214 4.527 0.000 0.000 0.300 215 F C 1.977 177.671 175.800 -0.177 0.000 1.095 215 F CA 1.876 59.798 58.000 -0.131 0.000 1.249 215 F CB -0.289 38.636 39.000 -0.125 0.000 0.995 215 F HN 0.129 nan 8.300 nan 0.000 0.480 216 F N -0.681 119.359 119.950 0.150 0.000 2.234 216 F HA -0.056 4.471 4.527 0.000 0.000 0.296 216 F C 2.052 177.846 175.800 -0.010 0.000 1.089 216 F CA 0.952 59.016 58.000 0.108 0.000 1.343 216 F CB -0.689 38.423 39.000 0.187 0.000 1.040 216 F HN -0.002 nan 8.300 nan 0.000 0.498 217 L N 0.202 121.415 121.223 -0.016 0.000 2.083 217 L HA -0.219 4.121 4.340 0.000 0.000 0.209 217 L C 2.135 179.063 176.870 0.097 0.000 1.083 217 L CA 1.782 56.611 54.840 -0.020 0.000 0.752 217 L CB -0.738 41.138 42.059 -0.306 0.000 0.899 217 L HN 0.149 nan 8.230 nan 0.000 0.433 218 Q N -0.318 119.486 119.800 0.007 0.000 2.181 218 Q HA -0.205 4.135 4.340 0.000 0.000 0.205 218 Q C 2.237 178.174 176.000 -0.106 0.000 0.980 218 Q CA 2.155 57.936 55.803 -0.036 0.000 0.862 218 Q CB -0.255 28.286 28.738 -0.329 0.000 0.905 218 Q HN 0.638 nan 8.270 nan 0.000 0.429 219 I N -0.054 120.428 120.570 -0.148 0.000 2.233 219 I HA -0.273 3.898 4.170 0.000 0.000 0.243 219 I C 2.233 178.297 176.117 -0.089 0.000 1.093 219 I CA 1.084 62.297 61.300 -0.145 0.000 1.380 219 I CB -0.066 37.868 38.000 -0.110 0.000 1.067 219 I HN 0.177 nan 8.210 nan 0.000 0.413 220 Q N 0.285 120.097 119.800 0.020 0.000 2.079 220 Q HA -0.056 4.285 4.340 0.000 0.000 0.200 220 Q C 1.745 177.765 176.000 0.033 0.000 0.974 220 Q CA 1.895 57.709 55.803 0.019 0.000 0.840 220 Q CB -0.042 28.762 28.738 0.111 0.000 0.898 220 Q HN 0.619 nan 8.270 nan 0.000 0.430 221 G N -0.712 108.179 108.800 0.151 0.000 2.234 221 G HA2 -0.264 3.696 3.960 0.000 0.000 0.235 221 G HA3 -0.264 3.696 3.960 0.000 0.000 0.235 221 G C 0.228 175.346 174.900 0.364 0.000 0.997 221 G CA 0.373 45.621 45.100 0.247 0.000 0.623 221 G HN 0.695 nan 8.290 nan 0.000 0.514 222 S N -0.796 115.055 115.700 0.251 0.000 2.541 222 S HA 0.924 5.394 4.470 0.000 0.000 0.271 222 S C -0.215 174.482 174.600 0.162 0.000 1.133 222 S CA 0.579 58.910 58.200 0.218 0.000 0.876 222 S CB 2.149 65.435 63.200 0.142 0.000 1.105 222 S HN 2.071 nan 8.310 nan 0.000 0.470 223 G N 0.468 109.340 108.800 0.120 0.000 2.606 223 G HA2 0.612 4.572 3.960 0.000 0.000 0.300 223 G HA3 0.612 4.572 3.960 0.000 0.000 0.300 223 G C -1.971 172.979 174.900 0.082 0.000 1.360 223 G CA -0.474 44.700 45.100 0.123 0.000 0.783 223 G HN 1.151 nan 8.290 nan 0.000 0.484 224 V N 0.842 120.804 119.914 0.079 0.000 2.495 224 V HA 0.546 4.667 4.120 0.000 0.000 0.298 224 V C -0.155 175.992 176.094 0.089 0.000 1.031 224 V CA -0.633 61.703 62.300 0.061 0.000 0.871 224 V CB 1.434 33.282 31.823 0.042 0.000 0.988 224 V HN 0.573 nan 8.190 nan 0.000 0.432 225 L N 4.845 126.113 121.223 0.075 0.000 2.322 225 L HA 0.677 5.017 4.340 0.000 0.000 0.279 225 L C -0.727 176.184 176.870 0.069 0.000 1.036 225 L CA -0.810 54.087 54.840 0.095 0.000 0.807 225 L CB 1.954 44.051 42.059 0.064 0.000 1.226 225 L HN 0.336 nan 8.230 nan 0.000 0.433 226 V N 4.341 124.303 119.914 0.079 0.000 2.376 226 V HA 0.363 4.483 4.120 0.000 0.000 0.287 226 V C 0.269 176.382 176.094 0.032 0.000 1.015 226 V CA -0.501 61.830 62.300 0.050 0.000 0.834 226 V CB 1.697 33.550 31.823 0.050 0.000 1.001 226 V HN 0.542 nan 8.190 nan 0.000 0.428 227 L N 6.080 127.310 121.223 0.010 0.000 2.453 227 L HA 0.296 4.636 4.340 0.000 0.000 0.261 227 L C -1.126 175.730 176.870 -0.024 0.000 1.179 227 L CA -1.465 53.362 54.840 -0.021 0.000 0.813 227 L CB 0.617 42.668 42.059 -0.014 0.000 1.110 227 L HN 0.369 nan 8.230 nan 0.000 0.466 228 P HA -0.181 nan 4.420 nan 0.000 0.218 228 P C 0.418 177.707 177.300 -0.018 0.000 1.146 228 P CA 1.151 64.229 63.100 -0.036 0.000 0.813 228 P CB -0.066 31.600 31.700 -0.057 0.000 0.778 229 D N -2.521 117.870 120.400 -0.016 0.000 2.319 229 D HA 0.175 4.815 4.640 0.000 0.000 0.230 229 D C 1.306 177.605 176.300 -0.001 0.000 1.094 229 D CA 0.318 54.313 54.000 -0.008 0.000 0.856 229 D CB -0.949 39.846 40.800 -0.008 0.000 0.915 229 D HN 0.148 nan 8.370 nan 0.000 0.517 230 G N 0.381 109.182 108.800 0.001 0.000 2.162 230 G HA2 -0.371 3.589 3.960 0.000 0.000 0.260 230 G HA3 -0.371 3.589 3.960 0.000 0.000 0.260 230 G C 0.259 175.164 174.900 0.009 0.000 0.976 230 G CA -0.165 44.939 45.100 0.007 0.000 0.655 230 G HN 0.444 nan 8.290 nan 0.000 0.533 231 R N 0.419 120.924 120.500 0.008 0.000 2.449 231 R HA 0.373 4.713 4.340 0.000 0.000 0.296 231 R C 0.558 176.868 176.300 0.016 0.000 1.047 231 R CA 0.024 56.131 56.100 0.012 0.000 1.018 231 R CB 0.330 30.636 30.300 0.011 0.000 0.962 231 R HN 0.289 nan 8.270 nan 0.000 0.428 232 R N 2.098 122.609 120.500 0.019 0.000 2.255 232 R HA 0.250 4.590 4.340 0.000 0.000 0.326 232 R C -0.764 175.551 176.300 0.024 0.000 0.986 232 R CA -0.489 55.625 56.100 0.023 0.000 0.847 232 R CB 1.732 32.046 30.300 0.023 0.000 1.111 232 R HN 0.322 nan 8.270 nan 0.000 0.452 233 V N 3.190 123.120 119.914 0.027 0.000 2.444 233 V HA 0.459 4.579 4.120 0.000 0.000 0.294 233 V C -0.484 175.625 176.094 0.026 0.000 1.022 233 V CA -1.005 61.310 62.300 0.025 0.000 0.850 233 V CB 1.601 33.437 31.823 0.021 0.000 0.992 233 V HN 0.735 nan 8.190 nan 0.000 0.426 234 R N 5.166 125.684 120.500 0.030 0.000 2.347 234 R HA 0.678 5.018 4.340 0.000 0.000 0.304 234 R C 0.096 176.415 176.300 0.032 0.000 1.072 234 R CA 0.498 56.620 56.100 0.036 0.000 0.980 234 R CB 0.987 31.313 30.300 0.044 0.000 0.986 234 R HN 1.068 nan 8.270 nan 0.000 0.448 235 A N 4.824 127.650 122.820 0.009 0.000 2.252 235 A HA 0.416 4.737 4.320 0.000 0.000 0.309 235 A C -0.788 176.891 177.584 0.158 0.000 1.285 235 A CA -0.626 51.397 52.037 -0.023 0.000 0.900 235 A CB 0.987 19.792 19.000 -0.326 0.000 1.157 235 A HN 0.510 nan 8.150 nan 0.000 0.536 236 V N 3.439 123.515 119.914 0.269 0.000 2.417 236 V HA 0.268 4.388 4.120 0.000 0.000 0.291 236 V C 0.063 176.379 176.094 0.369 0.000 1.024 236 V CA -0.634 61.844 62.300 0.296 0.000 0.861 236 V CB 1.097 33.021 31.823 0.168 0.000 0.985 236 V HN 0.833 nan 8.190 nan 0.000 0.436 237 F N 4.302 124.346 119.950 0.155 0.000 2.579 237 F HA 0.187 4.714 4.527 0.000 0.000 0.397 237 F C 1.039 176.782 175.800 -0.096 0.000 1.027 237 F CA 1.078 59.011 58.000 -0.113 0.000 1.217 237 F CB 0.691 39.628 39.000 -0.105 0.000 0.986 237 F HN 0.608 nan 8.300 nan 0.000 0.551 238 A N 4.024 126.396 122.820 -0.746 0.000 2.141 238 A HA 0.692 5.012 4.320 0.000 0.000 0.201 238 A C 0.754 178.016 177.584 -0.536 0.000 1.344 238 A CA 0.599 52.389 52.037 -0.412 0.000 0.971 238 A CB -0.229 18.642 19.000 -0.215 0.000 1.035 238 A HN 1.356 nan 8.150 nan 0.000 0.480 239 G N -2.257 105.935 108.800 -1.014 0.000 2.315 239 G HA2 0.471 4.431 3.960 0.000 0.000 0.294 239 G HA3 0.471 4.431 3.960 0.000 0.000 0.294 239 G C -1.240 173.392 174.900 -0.448 0.000 1.300 239 G CA 0.258 45.024 45.100 -0.557 0.000 0.843 239 G HN 0.306 nan 8.290 nan 0.000 0.527 240 T N 0.085 114.600 114.554 -0.065 0.000 2.883 240 T HA 0.428 4.778 4.350 0.000 0.000 0.301 240 T C 0.909 175.676 174.700 0.111 0.000 1.158 240 T CA -0.210 61.881 62.100 -0.016 0.000 1.007 240 T CB 1.568 70.473 68.868 0.061 0.000 1.186 240 T HN 0.807 nan 8.240 nan 0.000 0.499 241 N N 0.646 119.413 118.700 0.111 0.000 2.521 241 N HA 0.109 4.849 4.740 0.000 0.000 0.188 241 N C 1.377 176.962 175.510 0.125 0.000 1.146 241 N CA 1.021 54.165 53.050 0.157 0.000 0.893 241 N CB -0.250 38.378 38.487 0.235 0.000 0.975 241 N HN 1.059 nan 8.380 nan 0.000 0.451 242 G N -0.368 108.486 108.800 0.090 0.000 2.179 242 G HA2 -0.291 3.669 3.960 0.000 0.000 0.260 242 G HA3 -0.291 3.669 3.960 0.000 0.000 0.260 242 G C -0.066 174.881 174.900 0.078 0.000 0.977 242 G CA 0.290 45.441 45.100 0.085 0.000 0.641 242 G HN 0.407 nan 8.290 nan 0.000 0.533 243 K N 1.171 121.617 120.400 0.077 0.000 2.168 243 K HA 0.390 4.710 4.320 0.000 0.000 0.258 243 K C -2.176 174.459 176.600 0.059 0.000 1.010 243 K CA -1.452 54.872 56.287 0.060 0.000 0.929 243 K CB 1.116 33.648 32.500 0.053 0.000 0.998 243 K HN 0.193 nan 8.250 nan 0.000 0.479 244 P HA 0.069 nan 4.420 nan 0.000 0.278 244 P C -0.511 176.838 177.300 0.083 0.000 1.238 244 P CA -0.370 62.773 63.100 0.070 0.000 0.794 244 P CB 0.378 32.107 31.700 0.048 0.000 0.955 245 F N 3.465 123.401 119.950 -0.024 0.000 2.495 245 F HA 0.230 4.757 4.527 0.000 0.000 0.365 245 F C -0.555 175.233 175.800 -0.019 0.000 1.090 245 F CA 0.248 58.225 58.000 -0.039 0.000 1.235 245 F CB 0.492 39.459 39.000 -0.055 0.000 1.119 245 F HN 0.012 nan 8.300 nan 0.000 0.562 246 V N 6.340 125.801 119.914 -0.754 0.000 2.443 246 V HA 0.408 4.528 4.120 0.000 0.000 0.293 246 V C 0.433 176.017 176.094 -0.851 0.000 1.021 246 V CA -0.775 61.197 62.300 -0.547 0.000 0.848 246 V CB 1.126 32.793 31.823 -0.260 0.000 0.998 246 V HN 1.033 nan 8.190 nan 0.000 0.424 247 G N 3.887 112.361 108.800 -0.545 0.000 2.343 247 G HA2 0.355 4.315 3.960 0.000 0.000 0.254 247 G HA3 0.355 4.315 3.960 0.000 0.000 0.254 247 G C 0.816 175.642 174.900 -0.122 0.000 1.277 247 G CA -0.275 44.690 45.100 -0.225 0.000 0.909 247 G HN 1.009 nan 8.290 nan 0.000 0.502 248 I N 0.563 121.086 120.570 -0.078 0.000 3.564 248 I HA 0.221 4.391 4.170 0.000 0.000 0.294 248 I C 2.051 178.131 176.117 -0.061 0.000 1.289 248 I CA 0.484 61.736 61.300 -0.080 0.000 1.325 248 I CB 0.222 38.158 38.000 -0.106 0.000 1.039 248 I HN 0.385 nan 8.210 nan 0.000 0.474 249 A N 1.918 124.733 122.820 -0.008 0.000 1.873 249 A HA -0.083 4.237 4.320 0.000 0.000 0.215 249 A C 2.327 179.892 177.584 -0.030 0.000 1.186 249 A CA 1.196 53.233 52.037 0.000 0.000 0.616 249 A CB -0.584 18.449 19.000 0.056 0.000 0.823 249 A HN 0.447 nan 8.150 nan 0.000 0.442 250 I N 0.064 120.620 120.570 -0.022 0.000 2.226 250 I HA -0.220 3.950 4.170 0.000 0.000 0.245 250 I C 2.693 178.776 176.117 -0.056 0.000 1.100 250 I CA 1.622 62.905 61.300 -0.029 0.000 1.374 250 I CB -0.975 37.016 38.000 -0.015 0.000 1.057 250 I HN 0.356 nan 8.210 nan 0.000 0.413 251 A N -0.029 122.747 122.820 -0.072 0.000 1.968 251 A HA -0.167 4.153 4.320 0.000 0.000 0.217 251 A C 2.269 179.776 177.584 -0.128 0.000 1.169 251 A CA 1.143 53.126 52.037 -0.091 0.000 0.638 251 A CB -0.409 18.535 19.000 -0.093 0.000 0.812 251 A HN 0.421 nan 8.150 nan 0.000 0.446 252 M N -1.460 118.047 119.600 -0.155 0.000 2.319 252 M HA -0.062 4.418 4.480 0.000 0.000 0.265 252 M C 2.361 178.545 176.300 -0.193 0.000 1.068 252 M CA 0.896 56.054 55.300 -0.236 0.000 1.118 252 M CB -0.239 32.202 32.600 -0.265 0.000 1.395 252 M HN 0.341 nan 8.290 nan 0.000 0.435 253 R N 1.075 121.503 120.500 -0.120 0.000 2.061 253 R HA -0.124 4.216 4.340 0.000 0.000 0.230 253 R C 1.067 177.320 176.300 -0.079 0.000 1.140 253 R CA 1.610 57.659 56.100 -0.084 0.000 0.940 253 R CB -0.487 29.784 30.300 -0.049 0.000 0.839 253 R HN 0.330 nan 8.270 nan 0.000 0.429 254 D N 0.477 120.834 120.400 -0.072 0.000 2.392 254 D HA -0.087 4.553 4.640 0.000 0.000 0.228 254 D C 1.121 177.378 176.300 -0.071 0.000 1.003 254 D CA 0.851 54.815 54.000 -0.060 0.000 0.917 254 D CB 0.120 40.890 40.800 -0.051 0.000 0.890 254 D HN 0.293 nan 8.370 nan 0.000 0.532 255 K N -0.682 119.656 120.400 -0.102 0.000 2.360 255 K HA 0.197 4.517 4.320 0.000 0.000 0.196 255 K C 0.903 177.438 176.600 -0.109 0.000 1.049 255 K CA 0.348 56.568 56.287 -0.111 0.000 1.049 255 K CB 1.210 33.618 32.500 -0.155 0.000 0.881 255 K HN 0.050 nan 8.250 nan 0.000 0.542 256 G N 2.194 110.928 108.800 -0.111 0.000 2.212 256 G HA2 -0.203 3.757 3.960 0.000 0.000 0.255 256 G HA3 -0.203 3.757 3.960 0.000 0.000 0.255 256 G C 0.170 175.013 174.900 -0.096 0.000 1.062 256 G CA -0.047 45.004 45.100 -0.082 0.000 0.815 256 G HN 0.195 nan 8.290 nan 0.000 0.497 257 L N -1.617 119.490 121.223 -0.194 0.000 2.818 257 L HA 0.611 4.951 4.340 0.000 0.000 0.243 257 L C 0.742 177.510 176.870 -0.171 0.000 1.185 257 L CA -0.188 54.500 54.840 -0.253 0.000 0.988 257 L CB 0.098 41.712 42.059 -0.741 0.000 1.292 257 L HN 0.182 nan 8.230 nan 0.000 0.519 266 D N 0.648 121.068 120.400 0.033 0.000 2.323 266 D HA 0.220 4.860 4.640 0.000 0.000 0.209 266 D C 1.743 178.064 176.300 0.035 0.000 0.973 266 D CA 1.171 55.165 54.000 -0.010 0.000 0.874 266 D CB 0.329 41.138 40.800 0.014 0.000 0.930 266 D HN 0.437 nan 8.370 nan 0.000 0.521 267 A N 0.313 123.180 122.820 0.079 0.000 1.930 267 A HA -0.027 4.293 4.320 0.000 0.000 0.215 267 A C 2.176 179.868 177.584 0.180 0.000 1.176 267 A CA 0.386 52.494 52.037 0.118 0.000 0.632 267 A CB -0.328 18.736 19.000 0.107 0.000 0.819 267 A HN 0.163 nan 8.150 nan 0.000 0.445 268 I N -0.474 120.208 120.570 0.186 0.000 2.099 268 I HA -0.276 3.894 4.170 0.000 0.000 0.239 268 I C 2.571 178.877 176.117 0.314 0.000 1.066 268 I CA 1.829 63.282 61.300 0.255 0.000 1.324 268 I CB -0.350 37.853 38.000 0.340 0.000 1.037 268 I HN 0.275 nan 8.210 nan 0.000 0.401 269 R N -0.036 120.606 120.500 0.236 0.000 2.113 269 R HA -0.213 4.128 4.340 0.000 0.000 0.244 269 R C 2.206 178.592 176.300 0.144 0.000 1.142 269 R CA 2.378 58.566 56.100 0.147 0.000 0.953 269 R CB -0.418 29.774 30.300 -0.180 0.000 0.860 269 R HN 0.427 nan 8.270 nan 0.000 0.438 270 T N -1.294 113.338 114.554 0.130 0.000 2.857 270 T HA -0.150 4.201 4.350 0.000 0.000 0.266 270 T C 1.131 175.908 174.700 0.129 0.000 1.048 270 T CA 1.074 63.232 62.100 0.096 0.000 1.139 270 T CB -0.337 68.577 68.868 0.077 0.000 0.874 270 T HN 0.477 nan 8.240 nan 0.000 0.455 271 W N 1.621 122.969 121.300 0.080 0.000 2.378 271 W HA -0.050 4.610 4.660 0.000 0.000 0.313 271 W C 1.720 178.356 176.519 0.195 0.000 1.197 271 W CA 0.476 57.919 57.345 0.162 0.000 1.304 271 W CB -0.373 29.173 29.460 0.143 0.000 1.148 271 W HN -0.002 nan 8.180 nan 0.000 0.494 272 L N 0.944 122.458 121.223 0.485 0.000 2.013 272 L HA -0.214 4.127 4.340 0.000 0.000 0.212 272 L C 2.572 179.468 176.870 0.044 0.000 1.073 272 L CA 2.395 57.417 54.840 0.305 0.000 0.753 272 L CB -2.149 40.049 42.059 0.232 0.000 0.890 272 L HN 0.193 nan 8.230 nan 0.000 0.432 273 A N -1.031 121.798 122.820 0.016 0.000 1.940 273 A HA -0.216 4.104 4.320 0.000 0.000 0.219 273 A C 2.176 179.637 177.584 -0.205 0.000 1.176 273 A CA 1.596 53.591 52.037 -0.071 0.000 0.631 273 A CB -0.469 18.507 19.000 -0.041 0.000 0.814 273 A HN 0.511 nan 8.150 nan 0.000 0.446 274 E N -1.559 118.422 120.200 -0.365 0.000 2.481 274 E HA -0.051 4.299 4.350 0.000 0.000 0.195 274 E C -0.110 175.904 176.600 -0.976 0.000 1.047 274 E CA 0.363 56.368 56.400 -0.658 0.000 0.867 274 E CB 0.008 29.240 29.700 -0.779 0.000 0.858 274 E HN 0.876 nan 8.360 nan 0.000 0.513 275 H N -0.733 118.076 119.070 -0.436 0.000 2.637 275 H HA 0.233 4.789 4.556 0.000 0.000 0.245 275 H C -0.677 174.513 175.328 -0.230 0.000 1.190 275 H CA -0.471 55.309 56.048 -0.447 0.000 0.934 275 H CB 0.332 29.550 29.762 -0.907 0.000 1.950 275 H HN -0.152 nan 8.280 nan 0.000 0.614 276 R N 0.451 120.892 120.500 -0.097 0.000 2.522 276 R HA 0.174 4.514 4.340 0.000 0.000 0.284 276 R C 0.657 176.942 176.300 -0.026 0.000 1.032 276 R CA 0.691 56.767 56.100 -0.040 0.000 1.049 276 R CB 0.884 31.154 30.300 -0.050 0.000 0.956 276 R HN 0.532 nan 8.270 nan 0.000 0.422 277 G N 3.567 112.369 108.800 0.003 0.000 2.766 277 G HA2 0.004 3.964 3.960 0.000 0.000 0.201 277 G HA3 0.004 3.964 3.960 0.000 0.000 0.201 277 G C -1.188 173.738 174.900 0.042 0.000 1.177 277 G CA -0.125 44.989 45.100 0.024 0.000 0.773 277 G HN 0.418 nan 8.290 nan 0.000 0.648 278 P HA -0.111 nan 4.420 nan 0.000 0.217 278 P C 1.171 178.509 177.300 0.062 0.000 1.148 278 P CA 1.230 64.357 63.100 0.045 0.000 0.828 278 P CB 0.077 31.798 31.700 0.035 0.000 0.783 279 E N 0.135 120.379 120.200 0.074 0.000 2.017 279 E HA -0.148 4.202 4.350 0.000 0.000 0.193 279 E C 2.261 178.982 176.600 0.202 0.000 0.997 279 E CA 1.511 57.987 56.400 0.127 0.000 0.804 279 E CB -0.541 29.222 29.700 0.105 0.000 0.757 279 E HN 0.196 nan 8.360 nan 0.000 0.448 280 A N 1.549 124.483 122.820 0.191 0.000 1.929 280 A HA -0.172 4.149 4.320 0.000 0.000 0.216 280 A C 1.695 179.341 177.584 0.103 0.000 1.176 280 A CA 1.437 53.614 52.037 0.234 0.000 0.628 280 A CB -0.301 18.799 19.000 0.168 0.000 0.816 280 A HN 0.087 nan 8.150 nan 0.000 0.444 281 D N 0.543 120.988 120.400 0.075 0.000 2.116 281 D HA -0.134 4.506 4.640 0.000 0.000 0.193 281 D C 2.159 178.484 176.300 0.042 0.000 0.998 281 D CA 1.714 55.747 54.000 0.055 0.000 0.836 281 D CB -0.470 40.365 40.800 0.057 0.000 0.951 281 D HN 0.426 nan 8.370 nan 0.000 0.449 282 A N 0.513 123.361 122.820 0.046 0.000 2.019 282 A HA -0.127 4.193 4.320 0.000 0.000 0.219 282 A C 2.208 179.794 177.584 0.003 0.000 1.164 282 A CA 1.343 53.396 52.037 0.027 0.000 0.644 282 A CB -0.545 18.472 19.000 0.030 0.000 0.805 282 A HN 0.387 nan 8.150 nan 0.000 0.449 283 I N -3.306 117.261 120.570 -0.004 0.000 2.703 283 I HA 0.012 4.182 4.170 0.000 0.000 0.259 283 I C 2.113 178.168 176.117 -0.104 0.000 1.151 283 I CA 1.257 62.518 61.300 -0.064 0.000 1.470 283 I CB -0.289 37.645 38.000 -0.110 0.000 1.112 283 I HN 0.194 nan 8.210 nan 0.000 0.437 284 M N 0.477 119.999 119.600 -0.130 0.000 2.159 284 M HA -0.114 4.366 4.480 0.000 0.000 0.263 284 M C 2.326 178.666 176.300 0.066 0.000 1.063 284 M CA 1.618 56.806 55.300 -0.187 0.000 1.110 284 M CB -0.423 32.034 32.600 -0.238 0.000 1.374 284 M HN 0.200 nan 8.290 nan 0.000 0.411 285 R N 0.153 120.681 120.500 0.047 0.000 2.261 285 R HA -0.145 4.195 4.340 0.000 0.000 0.236 285 R C 1.610 177.924 176.300 0.023 0.000 1.141 285 R CA 0.777 56.908 56.100 0.053 0.000 1.001 285 R CB -0.464 29.857 30.300 0.034 0.000 0.866 285 R HN 0.266 nan 8.270 nan 0.000 0.468 286 L N 0.632 121.851 121.223 -0.007 0.000 2.456 286 L HA -0.059 4.281 4.340 0.000 0.000 0.224 286 L C 0.529 177.368 176.870 -0.053 0.000 1.148 286 L CA 1.033 55.851 54.840 -0.036 0.000 0.825 286 L CB -0.868 41.154 42.059 -0.063 0.000 0.937 286 L HN 0.030 nan 8.230 nan 0.000 0.450 287 N N 0.223 118.915 118.700 -0.014 0.000 2.500 287 N HA 0.181 4.921 4.740 0.000 0.000 0.236 287 N C -2.016 173.478 175.510 -0.028 0.000 1.022 287 N CA -2.000 51.003 53.050 -0.078 0.000 0.935 287 N CB 1.304 39.766 38.487 -0.042 0.000 1.147 287 N HN -0.112 nan 8.380 nan 0.000 0.512 288 P HA 0.021 nan 4.420 nan 0.000 0.236 288 P C 0.162 177.476 177.300 0.024 0.000 1.177 288 P CA 0.254 63.357 63.100 0.004 0.000 0.773 288 P CB 0.317 32.016 31.700 -0.001 0.000 0.878 289 R N -0.075 120.422 120.500 -0.005 0.000 2.643 289 R HA 0.199 4.539 4.340 0.000 0.000 0.270 289 R C -0.927 175.373 176.300 0.000 0.000 1.061 289 R CA 0.111 56.218 56.100 0.011 0.000 1.107 289 R CB -0.029 30.295 30.300 0.041 0.000 0.999 289 R HN 0.004 nan 8.270 nan 0.000 0.460 290 Y N 2.568 122.743 120.300 -0.207 0.000 2.421 290 Y HA 0.374 4.924 4.550 0.000 0.000 0.339 290 Y C -1.380 174.145 175.900 -0.626 0.000 0.996 290 Y CA -0.778 57.088 58.100 -0.390 0.000 1.046 290 Y CB 1.675 39.887 38.460 -0.412 0.000 1.226 290 Y HN 0.263 nan 8.280 nan 0.000 0.445 291 V N 6.826 126.130 119.914 -1.016 0.000 2.459 291 V HA 0.429 4.549 4.120 0.000 0.000 0.295 291 V C -0.812 174.577 176.094 -1.175 0.000 1.029 291 V CA -0.658 61.088 62.300 -0.923 0.000 0.874 291 V CB 1.058 32.492 31.823 -0.649 0.000 0.985 291 V HN 0.562 nan 8.190 nan 0.000 0.438 292 F N 3.993 123.499 119.950 -0.741 0.000 2.432 292 F HA 0.761 5.288 4.527 0.000 0.000 0.329 292 F C -0.126 175.180 175.800 -0.823 0.000 1.076 292 F CA -0.650 57.039 58.000 -0.517 0.000 1.018 292 F CB 1.328 40.141 39.000 -0.311 0.000 1.201 292 F HN 0.276 nan 8.300 nan 0.000 0.489 293 F N 0.084 120.032 119.950 -0.004 0.000 2.631 293 F HA 0.725 5.252 4.527 0.000 0.000 0.328 293 F C -0.324 175.457 175.800 -0.031 0.000 1.067 293 F CA -1.191 56.774 58.000 -0.058 0.000 0.969 293 F CB 1.916 40.888 39.000 -0.047 0.000 1.332 293 F HN 0.319 nan 8.300 nan 0.000 0.490 294 R N -0.650 119.968 120.500 0.197 0.000 2.807 294 R HA 0.821 5.161 4.340 0.000 0.000 0.276 294 R C -1.492 174.878 176.300 0.118 0.000 0.979 294 R CA -0.879 55.292 56.100 0.117 0.000 0.928 294 R CB 1.722 32.059 30.300 0.062 0.000 1.191 294 R HN 0.675 nan 8.270 nan 0.000 0.471 295 T N -1.375 113.222 114.554 0.071 0.000 2.856 295 T HA 0.621 4.971 4.350 0.000 0.000 0.283 295 T C -0.729 173.996 174.700 0.041 0.000 1.008 295 T CA -0.846 61.284 62.100 0.050 0.000 0.997 295 T CB 1.862 70.748 68.868 0.029 0.000 0.992 295 T HN 0.450 nan 8.240 nan 0.000 0.454 296 V N 2.989 122.926 119.914 0.039 0.000 2.932 296 V HA 0.562 4.682 4.120 0.000 0.000 0.307 296 V C -2.699 173.413 176.094 0.029 0.000 1.147 296 V CA -2.454 59.865 62.300 0.032 0.000 0.951 296 V CB 2.423 34.266 31.823 0.035 0.000 1.031 296 V HN 0.876 nan 8.190 nan 0.000 0.426 297 P HA 0.002 nan 4.420 nan 0.000 0.259 297 P C -0.794 176.520 177.300 0.023 0.000 1.163 297 P CA 0.449 63.562 63.100 0.022 0.000 0.760 297 P CB 0.091 31.802 31.700 0.019 0.000 0.762 298 D N 2.804 123.219 120.400 0.024 0.000 2.425 298 D HA -0.017 4.623 4.640 0.000 0.000 0.247 298 D C 0.525 176.838 176.300 0.021 0.000 1.147 298 D CA -0.031 53.984 54.000 0.025 0.000 0.879 298 D CB 0.345 41.161 40.800 0.027 0.000 1.179 298 D HN 0.301 nan 8.370 nan 0.000 0.456 299 D N 2.520 122.932 120.400 0.020 0.000 2.427 299 D HA 0.157 4.797 4.640 0.000 0.000 0.224 299 D C 1.468 177.778 176.300 0.017 0.000 1.157 299 D CA 0.076 54.086 54.000 0.017 0.000 0.828 299 D CB -0.300 40.508 40.800 0.015 0.000 0.974 299 D HN 0.629 nan 8.370 nan 0.000 0.498 300 G N -0.253 108.559 108.800 0.020 0.000 2.205 300 G HA2 -0.365 3.595 3.960 0.000 0.000 0.269 300 G HA3 -0.365 3.595 3.960 0.000 0.000 0.269 300 G C 0.753 175.667 174.900 0.023 0.000 0.977 300 G CA 1.027 46.140 45.100 0.021 0.000 0.652 300 G HN 0.884 nan 8.290 nan 0.000 0.539 301 K N 0.597 121.010 120.400 0.022 0.000 2.138 301 K HA 0.612 4.933 4.320 0.000 0.000 0.251 301 K C 0.675 177.295 176.600 0.033 0.000 1.015 301 K CA -0.010 56.291 56.287 0.023 0.000 0.917 301 K CB 0.257 32.766 32.500 0.015 0.000 1.021 301 K HN 0.365 nan 8.250 nan 0.000 0.485 302 E N 1.941 122.165 120.200 0.039 0.000 2.415 302 E HA 0.113 4.463 4.350 0.000 0.000 0.262 302 E C -1.897 174.718 176.600 0.025 0.000 1.038 302 E CA -1.487 54.949 56.400 0.059 0.000 0.921 302 E CB 0.494 30.241 29.700 0.077 0.000 0.950 302 E HN 0.556 nan 8.360 nan 0.000 0.438 303 P HA 0.106 nan 4.420 nan 0.000 0.272 303 P C -0.896 176.361 177.300 -0.072 0.000 1.230 303 P CA -0.265 62.831 63.100 -0.006 0.000 0.788 303 P CB 0.625 32.336 31.700 0.018 0.000 0.949 304 A N 1.254 124.040 122.820 -0.057 0.000 2.293 304 A HA 0.664 4.984 4.320 0.000 0.000 0.302 304 A C 0.609 178.124 177.584 -0.115 0.000 1.119 304 A CA 0.006 51.987 52.037 -0.093 0.000 0.823 304 A CB 0.241 19.203 19.000 -0.064 0.000 1.097 304 A HN 0.632 nan 8.150 nan 0.000 0.491 305 G N -1.204 107.494 108.800 -0.170 0.000 2.971 305 G HA2 0.519 4.479 3.960 0.000 0.000 0.235 305 G HA3 0.519 4.479 3.960 0.000 0.000 0.235 305 G C 1.074 175.825 174.900 -0.250 0.000 1.351 305 G CA 0.212 45.199 45.100 -0.188 0.000 1.039 305 G HN 1.337 nan 8.290 nan 0.000 0.563 306 A N -0.749 121.878 122.820 -0.322 0.000 1.997 306 A HA 0.069 4.389 4.320 0.000 0.000 0.221 306 A C 2.505 179.785 177.584 -0.506 0.000 1.172 306 A CA 2.821 54.621 52.037 -0.395 0.000 0.645 306 A CB -0.778 18.026 19.000 -0.327 0.000 0.813 306 A HN 1.381 nan 8.150 nan 0.000 0.454 307 A N -2.237 120.151 122.820 -0.721 0.000 2.208 307 A HA 0.401 4.722 4.320 0.000 0.000 0.209 307 A C 1.824 179.246 177.584 -0.271 0.000 1.161 307 A CA 1.254 52.903 52.037 -0.646 0.000 0.782 307 A CB -0.804 17.767 19.000 -0.715 0.000 0.816 307 A HN 1.986 nan 8.150 nan 0.000 0.477 308 G N -2.008 106.662 108.800 -0.217 0.000 2.131 308 G HA2 -0.122 3.838 3.960 0.000 0.000 0.223 308 G HA3 -0.122 3.838 3.960 0.000 0.000 0.223 308 G C -0.044 174.799 174.900 -0.096 0.000 0.990 308 G CA 0.117 45.146 45.100 -0.118 0.000 0.671 308 G HN 0.879 nan 8.290 nan 0.000 0.521 309 V N 0.410 120.252 119.914 -0.121 0.000 2.823 309 V HA 0.821 4.941 4.120 0.000 0.000 0.312 309 V C 0.884 176.919 176.094 -0.099 0.000 1.072 309 V CA -0.491 61.753 62.300 -0.093 0.000 0.937 309 V CB 1.890 33.661 31.823 -0.087 0.000 1.013 309 V HN 1.402 nan 8.190 nan 0.000 0.430 310 A N 5.240 128.017 122.820 -0.071 0.000 2.563 310 A HA 0.231 4.551 4.320 0.000 0.000 0.256 310 A C 0.015 177.544 177.584 -0.091 0.000 1.056 310 A CA 0.279 52.275 52.037 -0.068 0.000 0.775 310 A CB -0.562 18.418 19.000 -0.034 0.000 0.973 310 A HN 0.755 nan 8.150 nan 0.000 0.516 311 L N 5.871 126.994 121.223 -0.165 0.000 2.418 311 L HA 0.230 4.570 4.340 0.000 0.000 0.274 311 L C -1.724 175.132 176.870 -0.025 0.000 1.135 311 L CA -1.469 53.233 54.840 -0.229 0.000 0.870 311 L CB 0.444 42.072 42.059 -0.718 0.000 1.154 311 L HN 0.527 nan 8.230 nan 0.000 0.462 312 P HA 0.212 nan 4.420 nan 0.000 0.276 312 P C -2.573 174.861 177.300 0.224 0.000 1.253 312 P CA -1.734 61.438 63.100 0.119 0.000 0.766 312 P CB 0.455 32.203 31.700 0.080 0.000 0.845 313 P HA 0.056 nan 4.420 nan 0.000 0.267 313 P C 1.220 178.526 177.300 0.010 0.000 1.205 313 P CA 1.057 64.199 63.100 0.070 0.000 0.765 313 P CB 0.051 31.735 31.700 -0.027 0.000 0.828 314 G N 3.234 112.001 108.800 -0.056 0.000 2.189 314 G HA2 -0.294 3.667 3.960 0.000 0.000 0.267 314 G HA3 -0.294 3.667 3.960 0.000 0.000 0.267 314 G C 0.933 175.856 174.900 0.038 0.000 0.975 314 G CA -0.092 44.991 45.100 -0.029 0.000 0.644 314 G HN 0.545 nan 8.290 nan 0.000 0.537 315 R N -0.359 120.197 120.500 0.093 0.000 2.572 315 R HA 0.616 4.956 4.340 0.000 0.000 0.370 315 R C 0.480 176.873 176.300 0.156 0.000 1.005 315 R CA 0.763 56.938 56.100 0.125 0.000 1.146 315 R CB 0.837 31.215 30.300 0.130 0.000 1.390 315 R HN 0.859 nan 8.270 nan 0.000 0.553 316 A N 1.329 124.244 122.820 0.158 0.000 2.435 316 A HA 0.768 5.088 4.320 0.000 0.000 0.304 316 A C -0.266 177.411 177.584 0.156 0.000 1.064 316 A CA -0.795 51.333 52.037 0.151 0.000 0.727 316 A CB 1.446 20.504 19.000 0.098 0.000 1.284 316 A HN 0.253 nan 8.150 nan 0.000 0.415 317 I N -0.986 119.666 120.570 0.137 0.000 2.740 317 I HA 0.881 5.051 4.170 0.000 0.000 0.303 317 I C 0.062 176.258 176.117 0.132 0.000 1.044 317 I CA -1.084 60.291 61.300 0.126 0.000 1.064 317 I CB 2.215 40.215 38.000 -0.001 0.000 1.249 317 I HN 0.659 nan 8.210 nan 0.000 0.433 318 A N 4.808 127.711 122.820 0.139 0.000 2.301 318 A HA 0.764 5.084 4.320 0.000 0.000 0.312 318 A C -0.144 177.422 177.584 -0.029 0.000 1.182 318 A CA -0.439 51.610 52.037 0.019 0.000 0.826 318 A CB 0.975 19.871 19.000 -0.175 0.000 1.134 318 A HN 0.994 nan 8.150 nan 0.000 0.501 319 V N -0.475 119.446 119.914 0.011 0.000 3.126 319 V HA 0.568 4.688 4.120 0.000 0.000 0.314 319 V C -0.364 175.761 176.094 0.052 0.000 1.138 319 V CA -1.100 61.202 62.300 0.004 0.000 1.034 319 V CB 1.779 33.600 31.823 -0.002 0.000 1.075 319 V HN 0.740 nan 8.190 nan 0.000 0.442 320 D N 2.915 123.384 120.400 0.115 0.000 2.363 320 D HA 0.284 4.925 4.640 0.000 0.000 0.263 320 D C -1.631 174.727 176.300 0.097 0.000 1.258 320 D CA -1.703 52.373 54.000 0.127 0.000 0.907 320 D CB 1.812 42.766 40.800 0.258 0.000 1.107 320 D HN 0.473 nan 8.370 nan 0.000 0.495 321 P HA 0.040 nan 4.420 nan 0.000 0.237 321 P C 1.119 178.327 177.300 -0.153 0.000 1.178 321 P CA 0.327 63.325 63.100 -0.170 0.000 0.766 321 P CB 0.297 31.847 31.700 -0.251 0.000 0.876 322 G N -2.009 106.713 108.800 -0.130 0.000 2.712 322 G HA2 -0.144 3.816 3.960 0.000 0.000 0.212 322 G HA3 -0.144 3.816 3.960 0.000 0.000 0.212 322 G C 0.868 175.548 174.900 -0.367 0.000 1.142 322 G CA 0.272 45.226 45.100 -0.244 0.000 0.789 322 G HN 0.215 nan 8.290 nan 0.000 0.535 323 Y N -0.453 119.728 120.300 -0.198 0.000 2.535 323 Y HA 0.309 4.859 4.550 0.000 0.000 0.266 323 Y C 0.640 176.197 175.900 -0.571 0.000 1.088 323 Y CA -0.129 57.734 58.100 -0.396 0.000 1.285 323 Y CB 0.645 38.801 38.460 -0.505 0.000 1.166 323 Y HN 0.149 nan 8.280 nan 0.000 0.525 324 H N -0.249 118.881 119.070 0.100 0.000 2.744 324 H HA 0.616 5.172 4.556 0.000 0.000 0.339 324 H C -0.385 174.924 175.328 -0.031 0.000 1.004 324 H CA -1.016 55.091 56.048 0.099 0.000 1.257 324 H CB 1.432 31.245 29.762 0.086 0.000 1.552 324 H HN 0.098 nan 8.280 nan 0.000 0.522 325 A N 3.246 126.135 122.820 0.116 0.000 2.386 325 A HA 0.252 4.572 4.320 0.000 0.000 0.248 325 A C -0.605 177.036 177.584 0.095 0.000 1.082 325 A CA -0.213 51.822 52.037 -0.004 0.000 0.789 325 A CB 0.071 19.111 19.000 0.066 0.000 1.025 325 A HN 0.499 nan 8.150 nan 0.000 0.490 326 Y N 0.089 120.473 120.300 0.140 0.000 2.397 326 Y HA 0.402 4.952 4.550 0.000 0.000 0.335 326 Y C 1.701 177.683 175.900 0.137 0.000 1.213 326 Y CA 0.653 58.827 58.100 0.124 0.000 1.391 326 Y CB 0.626 39.123 38.460 0.062 0.000 1.293 326 Y HN 1.234 nan 8.280 nan 0.000 0.557 327 G N 0.805 109.802 108.800 0.329 0.000 2.205 327 G HA2 -0.233 3.727 3.960 0.000 0.000 0.261 327 G HA3 -0.233 3.727 3.960 0.000 0.000 0.261 327 G C 0.650 175.721 174.900 0.284 0.000 0.980 327 G CA -0.042 45.190 45.100 0.220 0.000 0.632 327 G HN 1.167 nan 8.290 nan 0.000 0.533 328 G N -0.242 108.776 108.800 0.363 0.000 2.491 328 G HA2 0.445 4.405 3.960 0.000 0.000 0.238 328 G HA3 0.445 4.405 3.960 0.000 0.000 0.238 328 G C -0.383 174.766 174.900 0.415 0.000 1.277 328 G CA -0.037 45.262 45.100 0.332 0.000 0.851 328 G HN 0.576 nan 8.290 nan 0.000 0.573 329 F N 1.875 121.883 119.950 0.098 0.000 2.415 329 F HA 0.671 5.198 4.527 0.000 0.000 0.348 329 F C -0.842 174.877 175.800 -0.135 0.000 1.119 329 F CA -1.877 56.218 58.000 0.158 0.000 1.069 329 F CB 0.867 40.003 39.000 0.228 0.000 1.124 329 F HN 0.380 nan 8.300 nan 0.000 0.472 330 Y N 4.063 124.428 120.300 0.109 0.000 2.602 330 Y HA 0.359 4.909 4.550 0.000 0.000 0.342 330 Y C -0.887 175.008 175.900 -0.009 0.000 1.029 330 Y CA -1.183 56.933 58.100 0.028 0.000 1.080 330 Y CB 1.875 40.375 38.460 0.067 0.000 1.284 330 Y HN 0.620 nan 8.280 nan 0.000 0.485 331 W N 5.189 126.536 121.300 0.079 0.000 2.538 331 W HA 0.632 5.292 4.660 0.000 0.000 0.322 331 W C -2.226 174.388 176.519 0.158 0.000 1.028 331 W CA -1.015 56.353 57.345 0.038 0.000 1.228 331 W CB 1.153 30.553 29.460 -0.100 0.000 1.356 331 W HN 0.464 nan 8.180 nan 0.000 0.452 332 L N 5.732 126.644 121.223 -0.519 0.000 2.307 332 L HA 0.235 4.575 4.340 0.000 0.000 0.282 332 L C -0.081 176.431 176.870 -0.596 0.000 1.051 332 L CA -0.212 54.406 54.840 -0.371 0.000 0.804 332 L CB 1.128 43.023 42.059 -0.275 0.000 1.197 332 L HN 0.327 nan 8.230 nan 0.000 0.431 333 D N 3.127 123.446 120.400 -0.135 0.000 2.438 333 D HA 0.544 5.184 4.640 0.000 0.000 0.257 333 D C -0.965 175.375 176.300 0.067 0.000 1.148 333 D CA -0.132 53.881 54.000 0.022 0.000 0.902 333 D CB 1.406 42.392 40.800 0.310 0.000 1.062 333 D HN 0.572 nan 8.370 nan 0.000 0.518 334 A N 1.893 124.747 122.820 0.056 0.000 2.356 334 A HA 0.927 5.247 4.320 0.000 0.000 0.310 334 A C -0.764 176.951 177.584 0.219 0.000 1.075 334 A CA -0.188 51.930 52.037 0.135 0.000 0.746 334 A CB 1.517 20.585 19.000 0.113 0.000 1.221 334 A HN 0.639 nan 8.150 nan 0.000 0.443 344 P HA 0.507 nan 4.420 nan 0.000 0.274 344 P C -1.045 176.112 177.300 -0.237 0.000 1.256 344 P CA -0.329 62.485 63.100 -0.476 0.000 0.795 344 P CB 2.580 33.979 31.700 -0.502 0.000 1.038 345 V N 0.731 120.389 119.914 -0.428 0.000 2.709 345 V HA 0.363 4.484 4.120 0.000 0.000 0.308 345 V C -1.638 174.130 176.094 -0.543 0.000 1.062 345 V CA -0.714 61.419 62.300 -0.279 0.000 0.901 345 V CB 1.498 33.261 31.823 -0.101 0.000 1.003 345 V HN 0.453 nan 8.190 nan 0.000 0.425 346 Y N 5.904 126.131 120.300 -0.122 0.000 2.464 346 Y HA 0.642 5.192 4.550 0.000 0.000 0.326 346 Y C 0.478 176.233 175.900 -0.241 0.000 0.969 346 Y CA -0.557 57.425 58.100 -0.195 0.000 1.270 346 Y CB 1.340 39.654 38.460 -0.243 0.000 1.103 346 Y HN 0.413 nan 8.280 nan 0.000 0.491 347 R N 4.229 124.613 120.500 -0.193 0.000 2.407 347 R HA 0.544 4.884 4.340 0.000 0.000 0.298 347 R C -0.806 175.067 176.300 -0.711 0.000 1.166 347 R CA -0.712 55.114 56.100 -0.456 0.000 1.006 347 R CB 1.157 31.437 30.300 -0.033 0.000 1.145 347 R HN 0.750 nan 8.270 nan 0.000 0.538 348 R N 0.136 120.010 120.500 -1.043 0.000 2.692 348 R HA 0.678 5.018 4.340 0.000 0.000 0.269 348 R C -1.536 174.545 176.300 -0.365 0.000 1.030 348 R CA -1.037 54.747 56.100 -0.527 0.000 0.882 348 R CB 1.228 31.439 30.300 -0.149 0.000 1.250 348 R HN 0.317 nan 8.270 nan 0.000 0.465 349 A N 1.509 124.457 122.820 0.213 0.000 2.331 349 A HA 0.607 4.927 4.320 0.000 0.000 0.283 349 A C 0.221 177.976 177.584 0.284 0.000 1.142 349 A CA -0.327 51.886 52.037 0.294 0.000 0.812 349 A CB 0.682 19.914 19.000 0.387 0.000 1.074 349 A HN 0.835 nan 8.150 nan 0.000 0.497 350 V N -0.391 119.698 119.914 0.292 0.000 3.130 350 V HA 0.900 5.020 4.120 0.000 0.000 0.310 350 V C -0.172 176.233 176.094 0.519 0.000 1.158 350 V CA -0.347 62.158 62.300 0.342 0.000 1.029 350 V CB 1.474 33.409 31.823 0.187 0.000 1.057 350 V HN 0.972 nan 8.190 nan 0.000 0.436 351 T N 1.213 116.016 114.554 0.414 0.000 2.855 351 T HA 0.759 5.109 4.350 0.000 0.000 0.281 351 T C -0.119 174.775 174.700 0.323 0.000 1.007 351 T CA 0.166 62.521 62.100 0.425 0.000 1.009 351 T CB 1.184 70.216 68.868 0.273 0.000 0.983 351 T HN 1.729 nan 8.240 nan 0.000 0.455 352 A N 4.820 127.872 122.820 0.385 0.000 2.279 352 A HA 0.644 4.964 4.320 0.000 0.000 0.306 352 A C 0.490 178.245 177.584 0.286 0.000 1.300 352 A CA -0.405 51.809 52.037 0.294 0.000 0.925 352 A CB -0.297 18.904 19.000 0.336 0.000 1.152 352 A HN 0.933 nan 8.150 nan 0.000 0.544 353 L N 1.318 122.633 121.223 0.154 0.000 3.386 353 L HA 0.306 4.646 4.340 0.000 0.000 0.307 353 L C -0.420 176.310 176.870 -0.232 0.000 1.235 353 L CA 0.117 54.932 54.840 -0.041 0.000 1.056 353 L CB 0.603 42.631 42.059 -0.051 0.000 1.453 353 L HN 0.707 nan 8.230 nan 0.000 0.615 354 D N -1.632 118.722 120.400 -0.078 0.000 2.665 354 D HA 0.501 5.141 4.640 0.000 0.000 0.287 354 D C -1.026 175.297 176.300 0.037 0.000 1.266 354 D CA 0.042 53.972 54.000 -0.117 0.000 0.830 354 D CB 2.559 43.333 40.800 -0.044 0.000 1.356 354 D HN -0.178 nan 8.370 nan 0.000 0.437 355 T N -1.329 113.188 114.554 -0.062 0.000 2.645 355 T HA 0.811 5.161 4.350 0.000 0.000 0.300 355 T C -1.225 173.343 174.700 -0.220 0.000 1.210 355 T CA -0.073 61.976 62.100 -0.084 0.000 1.034 355 T CB 1.232 70.103 68.868 0.004 0.000 1.537 355 T HN 0.543 nan 8.240 nan 0.000 0.492 356 G N -1.005 107.650 108.800 -0.241 0.000 2.718 356 G HA2 0.517 4.477 3.960 0.000 0.000 0.295 356 G HA3 0.517 4.477 3.960 0.000 0.000 0.295 356 G C 0.770 175.458 174.900 -0.353 0.000 1.421 356 G CA 0.201 45.114 45.100 -0.310 0.000 0.902 356 G HN 1.049 nan 8.290 nan 0.000 0.501 357 G N -0.196 108.319 108.800 -0.475 0.000 2.501 357 G HA2 0.172 4.132 3.960 0.000 0.000 0.220 357 G HA3 0.172 4.132 3.960 0.000 0.000 0.220 357 G C 1.323 175.614 174.900 -1.014 0.000 1.114 357 G CA 1.884 46.563 45.100 -0.701 0.000 0.757 357 G HN 1.301 nan 8.290 nan 0.000 0.559 358 A N -0.311 122.024 122.820 -0.807 0.000 2.343 358 A HA 0.466 4.786 4.320 0.000 0.000 0.223 358 A C 0.601 178.070 177.584 -0.191 0.000 1.214 358 A CA -0.247 51.484 52.037 -0.510 0.000 0.900 358 A CB 0.392 19.198 19.000 -0.324 0.000 0.942 358 A HN 0.167 nan 8.150 nan 0.000 0.507 359 I N 1.929 122.383 120.570 -0.193 0.000 2.363 359 I HA 0.296 4.466 4.170 0.000 0.000 0.292 359 I C -0.532 175.559 176.117 -0.043 0.000 1.075 359 I CA 0.231 61.468 61.300 -0.103 0.000 1.333 359 I CB 0.001 37.930 38.000 -0.119 0.000 1.415 359 I HN 0.023 nan 8.210 nan 0.000 0.502 360 K N 4.288 124.686 120.400 -0.003 0.000 2.422 360 K HA 0.816 5.136 4.320 0.000 0.000 0.251 360 K C -0.056 176.569 176.600 0.042 0.000 0.933 360 K CA -0.596 55.721 56.287 0.050 0.000 0.798 360 K CB 2.672 35.209 32.500 0.061 0.000 1.238 360 K HN 0.836 nan 8.250 nan 0.000 0.428 361 G N 1.048 109.896 108.800 0.080 0.000 2.440 361 G HA2 -0.142 3.818 3.960 0.000 0.000 0.684 361 G HA3 -0.142 3.818 3.960 0.000 0.000 0.684 361 G C 0.221 174.856 174.900 -0.442 0.000 1.309 361 G CA -0.253 44.766 45.100 -0.135 0.000 0.931 361 G HN 0.556 nan 8.290 nan 0.000 0.612 362 E N -1.402 118.332 120.200 -0.776 0.000 2.042 362 E HA 0.144 4.495 4.350 0.000 0.000 0.189 362 E C 1.254 177.769 176.600 -0.141 0.000 0.974 362 E CA 0.994 56.941 56.400 -0.754 0.000 0.806 362 E CB 0.108 29.328 29.700 -0.798 0.000 0.769 362 E HN 0.384 nan 8.360 nan 0.000 0.451 363 V N 2.278 122.099 119.914 -0.156 0.000 2.174 363 V HA 0.321 4.441 4.120 0.000 0.000 0.259 363 V C -0.493 175.548 176.094 -0.089 0.000 1.261 363 V CA -0.178 62.068 62.300 -0.089 0.000 1.137 363 V CB 0.117 31.892 31.823 -0.081 0.000 1.290 363 V HN 0.141 nan 8.190 nan 0.000 0.486 364 R N 2.941 123.382 120.500 -0.099 0.000 2.523 364 R HA 0.739 5.079 4.340 0.000 0.000 0.278 364 R C -1.308 174.918 176.300 -0.125 0.000 1.150 364 R CA 0.240 56.288 56.100 -0.087 0.000 0.987 364 R CB 1.704 31.965 30.300 -0.064 0.000 1.232 364 R HN 0.582 nan 8.270 nan 0.000 0.424 365 A N 2.669 125.421 122.820 -0.114 0.000 2.515 365 A HA 0.592 4.913 4.320 0.000 0.000 0.298 365 A C -1.741 175.803 177.584 -0.067 0.000 1.059 365 A CA -0.681 51.279 52.037 -0.128 0.000 0.698 365 A CB 1.928 20.822 19.000 -0.177 0.000 1.289 365 A HN 0.619 nan 8.150 nan 0.000 0.404 366 D N 1.457 121.846 120.400 -0.018 0.000 2.453 366 D HA 0.457 5.097 4.640 0.000 0.000 0.238 366 D C -1.089 175.357 176.300 0.244 0.000 1.088 366 D CA -0.091 53.956 54.000 0.078 0.000 0.854 366 D CB 1.185 41.966 40.800 -0.032 0.000 1.076 366 D HN 0.395 nan 8.370 nan 0.000 0.533 367 L N 5.142 126.433 121.223 0.113 0.000 2.313 367 L HA 0.275 4.615 4.340 0.000 0.000 0.282 367 L C -0.927 175.933 176.870 -0.017 0.000 1.092 367 L CA -0.446 54.412 54.840 0.030 0.000 0.831 367 L CB 0.320 42.270 42.059 -0.182 0.000 1.159 367 L HN 0.330 nan 8.230 nan 0.000 0.442 368 Y N 6.061 126.223 120.300 -0.229 0.000 2.537 368 Y HA 0.088 4.638 4.550 0.000 0.000 0.339 368 Y C 0.862 176.569 175.900 -0.322 0.000 1.066 368 Y CA -0.131 57.613 58.100 -0.592 0.000 1.357 368 Y CB 0.766 38.985 38.460 -0.401 0.000 1.175 368 Y HN 0.692 nan 8.280 nan 0.000 0.525 369 M N 4.342 123.491 119.600 -0.750 0.000 2.476 369 M HA 0.253 4.733 4.480 0.000 0.000 0.262 369 M C 1.044 176.951 176.300 -0.656 0.000 1.111 369 M CA 1.018 56.001 55.300 -0.529 0.000 1.127 369 M CB -1.065 31.357 32.600 -0.297 0.000 1.376 369 M HN 0.881 nan 8.290 nan 0.000 0.465 370 G N -0.236 107.846 108.800 -1.196 0.000 2.293 370 G HA2 -0.045 3.915 3.960 0.000 0.000 0.282 370 G HA3 -0.045 3.915 3.960 0.000 0.000 0.282 370 G C 0.022 174.734 174.900 -0.314 0.000 1.299 370 G CA 0.073 44.745 45.100 -0.713 0.000 1.018 370 G HN 0.211 nan 8.290 nan 0.000 0.478 371 S N -1.077 114.590 115.700 -0.055 0.000 2.604 371 S HA 0.552 5.022 4.470 0.000 0.000 0.235 371 S C 1.405 176.043 174.600 0.064 0.000 1.043 371 S CA 1.202 59.449 58.200 0.079 0.000 0.997 371 S CB 0.540 63.806 63.200 0.111 0.000 0.956 371 S HN 1.903 nan 8.310 nan 0.000 0.535 372 G N 1.077 109.869 108.800 -0.013 0.000 2.516 372 G HA2 0.549 4.509 3.960 0.000 0.000 0.276 372 G HA3 0.549 4.509 3.960 0.000 0.000 0.276 372 G C 1.090 175.931 174.900 -0.099 0.000 1.390 372 G CA -0.154 44.922 45.100 -0.040 0.000 1.050 372 G HN 0.470 nan 8.290 nan 0.000 0.519 373 A N -1.624 121.131 122.820 -0.108 0.000 1.929 373 A HA 0.100 4.420 4.320 0.000 0.000 0.216 373 A C 2.515 179.978 177.584 -0.201 0.000 1.176 373 A CA 1.654 53.599 52.037 -0.154 0.000 0.628 373 A CB -0.625 18.315 19.000 -0.101 0.000 0.816 373 A HN 0.457 nan 8.150 nan 0.000 0.444 374 V N 0.077 119.897 119.914 -0.156 0.000 2.392 374 V HA -0.274 3.846 4.120 0.000 0.000 0.249 374 V C 3.033 178.997 176.094 -0.216 0.000 1.059 374 V CA 1.917 64.124 62.300 -0.155 0.000 1.051 374 V CB -1.159 30.597 31.823 -0.112 0.000 0.658 374 V HN 0.607 nan 8.190 nan 0.000 0.455 375 A N 0.493 123.164 122.820 -0.249 0.000 1.902 375 A HA -0.090 4.230 4.320 0.000 0.000 0.217 375 A C 2.446 179.705 177.584 -0.542 0.000 1.181 375 A CA 1.892 53.747 52.037 -0.302 0.000 0.623 375 A CB -1.238 17.622 19.000 -0.233 0.000 0.818 375 A HN 0.524 nan 8.150 nan 0.000 0.443 376 G N -0.631 107.614 108.800 -0.924 0.000 2.442 376 G HA2 -0.114 3.846 3.960 0.000 0.000 0.219 376 G HA3 -0.114 3.846 3.960 0.000 0.000 0.219 376 G C 1.471 175.932 174.900 -0.732 0.000 1.141 376 G CA 1.376 45.488 45.100 -1.646 0.000 0.763 376 G HN 0.343 nan 8.290 nan 0.000 0.554 377 V N 0.676 120.337 119.914 -0.422 0.000 2.346 377 V HA -0.076 4.044 4.120 0.000 0.000 0.244 377 V C 2.726 178.726 176.094 -0.156 0.000 1.037 377 V CA 1.733 63.897 62.300 -0.228 0.000 1.029 377 V CB -0.314 31.415 31.823 -0.158 0.000 0.663 377 V HN 0.302 nan 8.190 nan 0.000 0.454 378 E N 0.861 120.968 120.200 -0.155 0.000 2.110 378 E HA -0.192 4.158 4.350 0.000 0.000 0.193 378 E C 2.365 178.924 176.600 -0.068 0.000 0.988 378 E CA 1.479 57.826 56.400 -0.088 0.000 0.804 378 E CB -0.513 29.139 29.700 -0.079 0.000 0.745 378 E HN 0.562 nan 8.360 nan 0.000 0.458 379 A N 1.362 124.123 122.820 -0.099 0.000 1.908 379 A HA -0.102 4.218 4.320 0.000 0.000 0.218 379 A C 2.501 180.102 177.584 0.028 0.000 1.181 379 A CA 1.888 53.914 52.037 -0.019 0.000 0.627 379 A CB -1.077 17.992 19.000 0.114 0.000 0.818 379 A HN 0.343 nan 8.150 nan 0.000 0.445 380 G N -1.011 107.800 108.800 0.018 0.000 2.509 380 G HA2 -0.129 3.831 3.960 0.000 0.000 0.218 380 G HA3 -0.129 3.831 3.960 0.000 0.000 0.218 380 G C 1.435 176.368 174.900 0.055 0.000 1.124 380 G CA 0.456 45.585 45.100 0.048 0.000 0.776 380 G HN 0.419 nan 8.290 nan 0.000 0.547 381 R N 0.033 120.562 120.500 0.048 0.000 2.276 381 R HA 0.078 4.418 4.340 0.000 0.000 0.203 381 R C 0.405 176.801 176.300 0.160 0.000 1.017 381 R CA 0.004 56.162 56.100 0.096 0.000 1.010 381 R CB -0.625 29.729 30.300 0.088 0.000 0.900 381 R HN 0.272 nan 8.270 nan 0.000 0.469 382 V N 2.452 122.416 119.914 0.084 0.000 2.385 382 V HA 0.329 4.449 4.120 0.000 0.000 0.269 382 V C 0.343 176.527 176.094 0.150 0.000 1.043 382 V CA -0.548 61.774 62.300 0.038 0.000 0.906 382 V CB 0.889 32.552 31.823 -0.268 0.000 0.995 382 V HN 0.123 nan 8.190 nan 0.000 0.467 383 R N 3.397 124.139 120.500 0.403 0.000 3.107 383 R HA 0.424 4.764 4.340 0.000 0.000 0.251 383 R C -1.429 175.052 176.300 0.301 0.000 1.818 383 R CA -0.431 55.819 56.100 0.250 0.000 1.228 383 R CB 0.447 30.826 30.300 0.132 0.000 1.459 383 R HN 0.871 nan 8.270 nan 0.000 0.520 384 H N -0.101 118.978 119.070 0.015 0.000 2.747 384 H HA 0.352 4.909 4.556 0.000 0.000 0.371 384 H C -0.439 174.899 175.328 0.017 0.000 1.161 384 H CA -0.475 55.591 56.048 0.031 0.000 1.167 384 H CB 2.243 32.038 29.762 0.055 0.000 1.732 384 H HN 0.226 nan 8.280 nan 0.000 0.544 385 T N 2.730 117.349 114.554 0.107 0.000 2.853 385 T HA 0.241 4.591 4.350 0.000 0.000 0.298 385 T C -0.249 174.502 174.700 0.085 0.000 0.978 385 T CA -0.040 62.101 62.100 0.068 0.000 1.152 385 T CB -0.157 68.736 68.868 0.042 0.000 0.914 385 T HN 0.218 nan 8.240 nan 0.000 0.539 386 L N 4.165 125.418 121.223 0.050 0.000 2.385 386 L HA 0.630 4.970 4.340 0.000 0.000 0.273 386 L C -0.349 176.536 176.870 0.024 0.000 0.990 386 L CA -0.714 54.148 54.840 0.037 0.000 0.821 386 L CB 1.631 43.691 42.059 0.001 0.000 1.279 386 L HN 0.581 nan 8.230 nan 0.000 0.412 387 R N 4.626 125.157 120.500 0.052 0.000 2.445 387 R HA 0.738 5.079 4.340 0.000 0.000 0.308 387 R C -1.907 174.431 176.300 0.064 0.000 0.961 387 R CA -0.706 55.413 56.100 0.032 0.000 0.862 387 R CB 1.522 31.872 30.300 0.082 0.000 1.144 387 R HN 0.726 nan 8.270 nan 0.000 0.447 388 L N 4.073 125.273 121.223 -0.039 0.000 2.342 388 L HA 0.588 4.928 4.340 0.000 0.000 0.271 388 L C -1.850 175.018 176.870 -0.003 0.000 1.008 388 L CA -0.523 54.355 54.840 0.063 0.000 0.818 388 L CB 1.759 43.819 42.059 0.003 0.000 1.296 388 L HN 0.651 nan 8.230 nan 0.000 0.427 389 Y N 2.249 122.677 120.300 0.214 0.000 2.524 389 Y HA 0.585 5.135 4.550 0.000 0.000 0.347 389 Y C -0.245 175.762 175.900 0.179 0.000 1.005 389 Y CA -0.798 57.402 58.100 0.167 0.000 1.025 389 Y CB 1.836 40.365 38.460 0.114 0.000 1.275 389 Y HN 0.422 nan 8.280 nan 0.000 0.460 390 R N 2.234 122.858 120.500 0.207 0.000 2.410 390 R HA 0.545 4.885 4.340 0.000 0.000 0.288 390 R C -1.191 175.072 176.300 -0.062 0.000 1.051 390 R CA -0.655 55.407 56.100 -0.064 0.000 1.021 390 R CB 0.748 31.025 30.300 -0.037 0.000 1.032 390 R HN 0.580 nan 8.270 nan 0.000 0.481 391 L N 2.983 124.127 121.223 -0.131 0.000 2.283 391 L HA 0.282 4.622 4.340 0.000 0.000 0.281 391 L C -0.313 176.727 176.870 0.285 0.000 1.033 391 L CA -0.384 54.431 54.840 -0.043 0.000 0.848 391 L CB 1.542 43.383 42.059 -0.363 0.000 1.226 391 L HN 0.568 nan 8.230 nan 0.000 0.429 392 T N 3.978 118.671 114.554 0.232 0.000 2.767 392 T HA 0.327 4.677 4.350 0.000 0.000 0.288 392 T C -2.401 172.394 174.700 0.157 0.000 0.963 392 T CA -1.341 60.876 62.100 0.195 0.000 1.019 392 T CB 1.360 70.269 68.868 0.069 0.000 0.923 392 T HN 0.224 nan 8.240 nan 0.000 0.468 393 P HA 0.107 nan 4.420 nan 0.000 0.268 393 P C -0.170 176.986 177.300 -0.240 0.000 1.205 393 P CA -0.485 62.353 63.100 -0.437 0.000 0.771 393 P CB 0.379 31.904 31.700 -0.293 0.000 0.858 394 N N 3.785 122.310 118.700 -0.291 0.000 2.454 394 N HA 0.097 4.838 4.740 0.000 0.000 0.260 394 N C -1.639 173.793 175.510 -0.129 0.000 1.218 394 N CA -0.682 52.267 53.050 -0.168 0.000 0.904 394 N CB -0.665 37.720 38.487 -0.171 0.000 1.065 394 N HN 0.392 nan 8.380 nan 0.000 0.462 395 P HA 0.000 nan 4.420 nan 0.000 0.216 395 P CA 0.000 63.067 63.100 -0.055 0.000 0.800 395 P CB 0.000 31.678 31.700 -0.037 0.000 0.726