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 1qs2_1_A DATA FIRST_RESID 62 DATA SEQUENCE KVEDFKEDKE KAKEWGKEKE KEWKLTATEK GKMNNFLDNK NDIKTNYKEI DATA SEQUENCE TFSMAGSFED EIKDLKEIDK MFDKTNLSNS IITYKNVEPT TIGFNKSLTE DATA SEQUENCE GNTINSDAMA QFKEQFLDRD IKFDSYLDTH LTAQQVSSKE RVILKVTVPS DATA SEQUENCE GKGSTTPTKA GVILNNSEYK MLIDNGYMVH VDKVSKVVKK GVECLQIEGT DATA SEQUENCE LKKSLDFKND INAEAHSWGM KNYEEWAKDL TDSQREALDG YARQDYKEIN DATA SEQUENCE NYLRNQGGSG NEKLDAQIKN ISDALGKKPI PENITVYRWC GMPEFGYQIS DATA SEQUENCE DPLPSLKDFE EQFLNTIKED KGYMSTSLSS ERLAAFGSRK IILRLQVPKG DATA SEQUENCE STGAYLSAIG GFASEKEILL DKDSKYHIDK VTEVIIKGVK RYVVDATLLT DATA SEQUENCE N 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 62 K HA 0.000 nan 4.320 nan 0.000 0.191 62 K C 0.000 176.597 176.600 -0.004 0.000 0.988 62 K CA 0.000 56.289 56.287 0.004 0.000 0.838 62 K CB 0.000 32.508 32.500 0.013 0.000 1.064 63 V N 2.197 122.091 119.914 -0.034 0.000 2.378 63 V HA 0.279 4.399 4.120 0.001 0.000 0.288 63 V C 0.050 176.072 176.094 -0.121 0.000 1.016 63 V CA -0.861 61.403 62.300 -0.060 0.000 0.840 63 V CB 1.407 33.196 31.823 -0.056 0.000 0.994 63 V HN 0.605 nan 8.190 nan 0.000 0.431 64 E N 2.813 122.908 120.200 -0.175 0.000 2.342 64 E HA 0.484 4.835 4.350 0.001 0.000 0.257 64 E C -0.788 175.617 176.600 -0.326 0.000 1.150 64 E CA -0.250 55.937 56.400 -0.355 0.000 0.926 64 E CB 1.468 30.858 29.700 -0.517 0.000 1.074 64 E HN 0.753 nan 8.360 nan 0.000 0.449 65 D N 0.233 120.343 120.400 -0.482 0.000 2.229 65 D HA 0.049 4.690 4.640 0.001 0.000 0.209 65 D C -0.891 175.209 176.300 -0.332 0.000 1.295 65 D CA -0.292 53.577 54.000 -0.218 0.000 0.913 65 D CB -0.681 40.069 40.800 -0.082 0.000 1.581 65 D HN 0.174 nan 8.370 nan 0.000 0.502 66 F N 2.926 122.811 119.950 -0.108 0.000 2.811 66 F HA 0.212 4.740 4.527 0.001 0.000 0.301 66 F C 2.036 177.763 175.800 -0.122 0.000 1.151 66 F CA 0.142 58.072 58.000 -0.115 0.000 1.412 66 F CB -0.091 38.830 39.000 -0.130 0.000 1.113 66 F HN 0.296 nan 8.300 nan 0.000 0.579 67 K N 0.304 120.697 120.400 -0.012 0.000 5.335 67 K HA -0.378 3.942 4.320 0.001 0.000 0.272 67 K C 0.882 177.339 176.600 -0.239 0.000 0.665 67 K CA 2.437 58.642 56.287 -0.136 0.000 0.885 67 K CB -1.052 31.422 32.500 -0.043 0.000 0.784 67 K HN 0.328 nan 8.250 nan 0.000 0.859 68 E N 0.788 120.919 120.200 -0.116 0.000 2.603 68 E HA 0.055 4.406 4.350 0.001 0.000 0.211 68 E C -0.715 175.860 176.600 -0.041 0.000 0.995 68 E CA -0.143 56.193 56.400 -0.106 0.000 0.990 68 E CB 0.540 30.187 29.700 -0.089 0.000 1.036 68 E HN 0.244 nan 8.360 nan 0.000 0.475 69 D N 1.859 122.266 120.400 0.013 0.000 2.470 69 D HA 0.027 4.667 4.640 0.001 0.000 0.226 69 D C 0.639 176.969 176.300 0.049 0.000 1.196 69 D CA 0.171 54.203 54.000 0.054 0.000 0.979 69 D CB 0.515 41.383 40.800 0.113 0.000 1.059 69 D HN 0.029 nan 8.370 nan 0.000 0.515 70 K N 1.894 122.297 120.400 0.004 0.000 2.097 70 K HA -0.160 4.160 4.320 0.001 0.000 0.206 70 K C 1.453 178.044 176.600 -0.016 0.000 1.049 70 K CA 0.974 57.253 56.287 -0.014 0.000 0.933 70 K CB 0.368 32.861 32.500 -0.012 0.000 0.717 70 K HN 0.217 nan 8.250 nan 0.000 0.442 71 E N 1.187 121.391 120.200 0.007 0.000 2.015 71 E HA -0.104 4.246 4.350 0.001 0.000 0.191 71 E C 1.687 178.285 176.600 -0.003 0.000 0.991 71 E CA 1.302 57.708 56.400 0.009 0.000 0.802 71 E CB -0.016 29.697 29.700 0.023 0.000 0.759 71 E HN 0.138 nan 8.360 nan 0.000 0.447 72 K N 0.087 120.518 120.400 0.051 0.000 2.281 72 K HA -0.063 4.258 4.320 0.001 0.000 0.203 72 K C 1.935 178.470 176.600 -0.109 0.000 1.046 72 K CA 0.985 57.344 56.287 0.120 0.000 0.938 72 K CB -0.079 32.596 32.500 0.292 0.000 0.737 72 K HN 0.099 nan 8.250 nan 0.000 0.458 73 A N 1.594 124.160 122.820 -0.423 0.000 1.930 73 A HA -0.141 4.179 4.320 0.001 0.000 0.215 73 A C 2.022 179.337 177.584 -0.449 0.000 1.176 73 A CA 1.156 52.533 52.037 -1.101 0.000 0.632 73 A CB -0.238 18.329 19.000 -0.721 0.000 0.819 73 A HN 0.184 nan 8.150 nan 0.000 0.445 74 K N 0.141 120.417 120.400 -0.206 0.000 2.063 74 K HA -0.230 4.091 4.320 0.001 0.000 0.208 74 K C 1.857 178.286 176.600 -0.285 0.000 1.048 74 K CA 1.868 58.080 56.287 -0.125 0.000 0.928 74 K CB -0.204 32.304 32.500 0.012 0.000 0.713 74 K HN 0.634 nan 8.250 nan 0.000 0.442 75 E N -0.414 119.689 120.200 -0.162 0.000 2.023 75 E HA -0.246 4.104 4.350 0.001 0.000 0.196 75 E C 1.731 178.232 176.600 -0.166 0.000 1.003 75 E CA 1.684 58.006 56.400 -0.129 0.000 0.809 75 E CB -0.354 29.341 29.700 -0.009 0.000 0.755 75 E HN 0.454 nan 8.360 nan 0.000 0.449 76 W N 1.209 122.337 121.300 -0.286 0.000 2.304 76 W HA -0.206 4.454 4.660 0.000 0.000 0.315 76 W C 2.332 178.673 176.519 -0.298 0.000 1.233 76 W CA 2.350 59.559 57.345 -0.227 0.000 1.261 76 W CB -0.663 28.639 29.460 -0.264 0.000 1.150 76 W HN 0.088 nan 8.180 nan 0.000 0.494 77 G N -0.330 108.359 108.800 -0.185 0.000 2.422 77 G HA2 -0.303 3.658 3.960 0.001 0.000 0.218 77 G HA3 -0.303 3.658 3.960 0.001 0.000 0.218 77 G C 1.480 175.868 174.900 -0.854 0.000 1.140 77 G CA 1.086 45.966 45.100 -0.366 0.000 0.775 77 G HN 0.308 nan 8.290 nan 0.000 0.545 78 K N 0.035 119.741 120.400 -1.156 0.000 2.211 78 K HA -0.059 4.262 4.320 0.001 0.000 0.203 78 K C 2.264 178.649 176.600 -0.358 0.000 1.050 78 K CA 1.061 56.844 56.287 -0.841 0.000 0.945 78 K CB 0.075 32.253 32.500 -0.538 0.000 0.732 78 K HN 0.144 nan 8.250 nan 0.000 0.451 79 E N 0.521 120.501 120.200 -0.368 0.000 2.086 79 E HA -0.092 4.258 4.350 0.001 0.000 0.190 79 E C 1.791 178.206 176.600 -0.308 0.000 0.975 79 E CA 1.030 57.256 56.400 -0.290 0.000 0.813 79 E CB 0.082 29.607 29.700 -0.292 0.000 0.768 79 E HN 0.090 nan 8.360 nan 0.000 0.457 80 K N 1.179 121.298 120.400 -0.469 0.000 2.288 80 K HA -0.059 4.262 4.320 0.001 0.000 0.201 80 K C 1.788 178.299 176.600 -0.149 0.000 1.048 80 K CA 0.432 56.481 56.287 -0.397 0.000 0.956 80 K CB -0.033 32.066 32.500 -0.668 0.000 0.746 80 K HN -0.021 nan 8.250 nan 0.000 0.461 81 E N 1.404 121.553 120.200 -0.086 0.000 2.265 81 E HA -0.182 4.169 4.350 0.001 0.000 0.196 81 E C 1.058 177.694 176.600 0.061 0.000 0.996 81 E CA 1.247 57.698 56.400 0.086 0.000 0.832 81 E CB 0.206 30.031 29.700 0.209 0.000 0.756 81 E HN 0.299 nan 8.360 nan 0.000 0.491 82 K N 0.045 120.440 120.400 -0.009 0.000 2.044 82 K HA -0.034 4.287 4.320 0.001 0.000 0.204 82 K C 2.176 178.786 176.600 0.017 0.000 1.049 82 K CA 0.949 57.232 56.287 -0.006 0.000 0.945 82 K CB -0.082 32.394 32.500 -0.040 0.000 0.724 82 K HN 0.089 nan 8.250 nan 0.000 0.440 83 E N 0.027 120.219 120.200 -0.013 0.000 2.171 83 E HA -0.191 4.159 4.350 0.001 0.000 0.197 83 E C 0.171 176.824 176.600 0.088 0.000 0.997 83 E CA 0.486 56.883 56.400 -0.004 0.000 0.810 83 E CB -0.002 29.654 29.700 -0.074 0.000 0.738 83 E HN 0.238 nan 8.360 nan 0.000 0.467 84 W N 2.478 123.724 121.300 -0.089 0.000 2.356 84 W HA 0.080 4.741 4.660 0.001 0.000 0.311 84 W C -0.256 176.218 176.519 -0.076 0.000 1.328 84 W CA -0.865 56.428 57.345 -0.087 0.000 1.251 84 W CB 0.289 29.686 29.460 -0.104 0.000 1.280 84 W HN -0.197 nan 8.180 nan 0.000 0.524 85 K N 7.112 127.720 120.400 0.347 0.000 2.449 85 K HA 0.211 4.531 4.320 0.001 0.000 0.237 85 K C -0.393 176.195 176.600 -0.020 0.000 1.265 85 K CA 0.101 56.460 56.287 0.120 0.000 1.193 85 K CB -0.282 32.288 32.500 0.117 0.000 1.515 85 K HN 0.232 nan 8.250 nan 0.000 0.259 86 L N 1.554 122.681 121.223 -0.158 0.000 2.356 86 L HA 0.280 4.620 4.340 0.001 0.000 0.277 86 L C 0.697 177.449 176.870 -0.197 0.000 0.996 86 L CA -0.944 53.716 54.840 -0.299 0.000 0.822 86 L CB 1.833 43.515 42.059 -0.628 0.000 1.256 86 L HN 0.396 nan 8.230 nan 0.000 0.413 87 T N -0.752 113.706 114.554 -0.161 0.000 2.828 87 T HA 0.320 4.671 4.350 0.001 0.000 0.290 87 T C 1.273 175.893 174.700 -0.133 0.000 1.019 87 T CA 0.007 62.037 62.100 -0.115 0.000 1.031 87 T CB 1.665 70.482 68.868 -0.086 0.000 1.001 87 T HN 0.646 nan 8.240 nan 0.000 0.531 88 A N 1.396 124.156 122.820 -0.100 0.000 1.978 88 A HA -0.025 4.295 4.320 0.001 0.000 0.220 88 A C 2.446 179.971 177.584 -0.098 0.000 1.170 88 A CA 2.038 54.017 52.037 -0.097 0.000 0.636 88 A CB -1.685 17.273 19.000 -0.070 0.000 0.810 88 A HN 0.938 nan 8.150 nan 0.000 0.448 89 T N -0.140 114.362 114.554 -0.087 0.000 2.708 89 T HA -0.142 4.209 4.350 0.001 0.000 0.266 89 T C 1.785 176.425 174.700 -0.100 0.000 1.037 89 T CA 1.691 63.745 62.100 -0.076 0.000 1.146 89 T CB -0.232 68.600 68.868 -0.059 0.000 0.865 89 T HN 0.674 nan 8.240 nan 0.000 0.435 90 E N 1.017 121.137 120.200 -0.133 0.000 2.038 90 E HA -0.134 4.216 4.350 0.001 0.000 0.195 90 E C 2.365 178.832 176.600 -0.222 0.000 1.000 90 E CA 1.103 57.394 56.400 -0.181 0.000 0.803 90 E CB -0.089 29.469 29.700 -0.237 0.000 0.750 90 E HN 0.423 nan 8.360 nan 0.000 0.448 91 K N -0.024 120.226 120.400 -0.250 0.000 2.089 91 K HA -0.190 4.131 4.320 0.001 0.000 0.210 91 K C 2.245 178.744 176.600 -0.168 0.000 1.048 91 K CA 1.311 57.445 56.287 -0.254 0.000 0.926 91 K CB -0.448 31.921 32.500 -0.218 0.000 0.714 91 K HN 0.205 nan 8.250 nan 0.000 0.448 92 G N 1.699 110.426 108.800 -0.122 0.000 2.446 92 G HA2 -0.270 3.690 3.960 0.001 0.000 0.217 92 G HA3 -0.270 3.690 3.960 0.001 0.000 0.217 92 G C 1.312 176.176 174.900 -0.060 0.000 1.168 92 G CA 0.796 45.848 45.100 -0.080 0.000 0.771 92 G HN 0.233 nan 8.290 nan 0.000 0.551 93 K N -0.812 119.548 120.400 -0.067 0.000 2.147 93 K HA -0.034 4.286 4.320 0.001 0.000 0.205 93 K C 2.399 178.988 176.600 -0.018 0.000 1.049 93 K CA 1.310 57.577 56.287 -0.034 0.000 0.936 93 K CB -0.169 32.304 32.500 -0.045 0.000 0.722 93 K HN 0.314 nan 8.250 nan 0.000 0.446 94 M N 1.425 120.974 119.600 -0.086 0.000 2.156 94 M HA -0.075 4.406 4.480 0.001 0.000 0.264 94 M C 1.333 177.646 176.300 0.022 0.000 1.067 94 M CA 1.573 56.830 55.300 -0.072 0.000 1.131 94 M CB -0.142 32.313 32.600 -0.242 0.000 1.368 94 M HN 0.016 nan 8.290 nan 0.000 0.416 95 N N 0.441 119.122 118.700 -0.031 0.000 2.244 95 N HA -0.119 4.622 4.740 0.001 0.000 0.183 95 N C 1.331 176.847 175.510 0.009 0.000 1.016 95 N CA 1.466 54.504 53.050 -0.020 0.000 0.866 95 N CB -0.651 37.804 38.487 -0.052 0.000 0.980 95 N HN 0.623 nan 8.380 nan 0.000 0.430 96 N N 0.151 118.871 118.700 0.034 0.000 2.120 96 N HA -0.149 4.591 4.740 0.001 0.000 0.188 96 N C 1.599 177.159 175.510 0.085 0.000 1.024 96 N CA 0.734 53.814 53.050 0.051 0.000 0.852 96 N CB -0.201 38.325 38.487 0.064 0.000 1.003 96 N HN 0.130 nan 8.380 nan 0.000 0.424 97 F N 2.023 121.982 119.950 0.015 0.000 2.146 97 F HA -0.036 4.491 4.527 0.001 0.000 0.298 97 F C 1.860 177.680 175.800 0.034 0.000 1.096 97 F CA 1.048 59.074 58.000 0.042 0.000 1.275 97 F CB -0.341 38.693 39.000 0.057 0.000 1.008 97 F HN -0.059 nan 8.300 nan 0.000 0.480 98 L N 0.023 121.176 121.223 -0.118 0.000 2.017 98 L HA -0.214 4.126 4.340 0.001 0.000 0.208 98 L C 1.538 178.295 176.870 -0.190 0.000 1.073 98 L CA 1.558 56.280 54.840 -0.196 0.000 0.745 98 L CB -0.814 41.229 42.059 -0.027 0.000 0.894 98 L HN 0.058 nan 8.230 nan 0.000 0.432 99 D N -0.055 120.280 120.400 -0.109 0.000 2.338 99 D HA -0.061 4.579 4.640 0.001 0.000 0.239 99 D C 0.314 176.561 176.300 -0.089 0.000 1.095 99 D CA 0.219 54.171 54.000 -0.080 0.000 0.888 99 D CB -0.539 40.236 40.800 -0.043 0.000 0.899 99 D HN 0.227 nan 8.370 nan 0.000 0.525 100 N N 1.377 119.984 118.700 -0.155 0.000 2.696 100 N HA -0.236 4.505 4.740 0.001 0.000 0.256 100 N C -0.445 175.048 175.510 -0.029 0.000 1.031 100 N CA 0.311 53.286 53.050 -0.126 0.000 0.730 100 N CB -0.987 37.435 38.487 -0.109 0.000 0.894 100 N HN 0.206 nan 8.380 nan 0.000 0.544 101 K N 1.368 121.770 120.400 0.003 0.000 2.339 101 K HA 0.108 4.428 4.320 0.001 0.000 0.286 101 K C 0.246 176.885 176.600 0.064 0.000 1.050 101 K CA -0.022 56.285 56.287 0.033 0.000 0.956 101 K CB 0.281 32.806 32.500 0.040 0.000 0.990 101 K HN 0.446 nan 8.250 nan 0.000 0.475 102 N N 3.483 122.219 118.700 0.061 0.000 2.850 102 N HA -0.184 4.556 4.740 0.001 0.000 0.249 102 N C -1.081 174.491 175.510 0.103 0.000 1.060 102 N CA 1.316 54.416 53.050 0.082 0.000 0.825 102 N CB -0.935 37.611 38.487 0.099 0.000 1.132 102 N HN 0.931 nan 8.380 nan 0.000 0.564 103 D N -1.246 119.202 120.400 0.080 0.000 2.981 103 D HA -0.218 4.423 4.640 0.001 0.000 0.223 103 D C 1.039 177.413 176.300 0.124 0.000 1.151 103 D CA 1.029 55.081 54.000 0.087 0.000 0.827 103 D CB -1.360 39.502 40.800 0.103 0.000 1.101 103 D HN 0.584 nan 8.370 nan 0.000 0.426 104 I N 0.320 120.977 120.570 0.145 0.000 2.315 104 I HA -0.205 3.965 4.170 0.001 0.000 0.248 104 I C 2.365 178.648 176.117 0.277 0.000 1.117 104 I CA 1.410 62.857 61.300 0.244 0.000 1.404 104 I CB 0.080 38.286 38.000 0.343 0.000 1.071 104 I HN -0.025 nan 8.210 nan 0.000 0.419 105 K N -0.229 120.208 120.400 0.060 0.000 2.167 105 K HA -0.107 4.213 4.320 0.001 0.000 0.203 105 K C 1.826 178.475 176.600 0.081 0.000 1.052 105 K CA 1.554 57.806 56.287 -0.060 0.000 0.956 105 K CB 0.075 32.312 32.500 -0.440 0.000 0.735 105 K HN 0.261 nan 8.250 nan 0.000 0.451 106 T N 0.694 115.287 114.554 0.066 0.000 2.857 106 T HA -0.044 4.307 4.350 0.001 0.000 0.266 106 T C 1.098 175.856 174.700 0.096 0.000 1.048 106 T CA 1.440 63.585 62.100 0.075 0.000 1.139 106 T CB -0.169 68.737 68.868 0.062 0.000 0.874 106 T HN 0.409 nan 8.240 nan 0.000 0.455 107 N N -0.362 118.396 118.700 0.097 0.000 2.280 107 N HA 0.131 4.872 4.740 0.001 0.000 0.192 107 N C 1.093 176.562 175.510 -0.069 0.000 1.109 107 N CA -0.211 52.842 53.050 0.004 0.000 0.855 107 N CB 0.062 38.541 38.487 -0.014 0.000 0.974 107 N HN 0.258 nan 8.380 nan 0.000 0.482 108 Y N 2.682 122.979 120.300 -0.005 0.000 2.040 108 Y HA -0.342 4.209 4.550 0.001 0.000 0.275 108 Y C 2.391 178.270 175.900 -0.035 0.000 1.171 108 Y CA 1.809 59.919 58.100 0.017 0.000 1.123 108 Y CB -0.122 38.446 38.460 0.180 0.000 0.963 108 Y HN -0.120 nan 8.280 nan 0.000 0.493 109 K N 0.156 120.582 120.400 0.043 0.000 2.044 109 K HA -0.305 4.016 4.320 0.001 0.000 0.210 109 K C 2.292 178.904 176.600 0.020 0.000 1.049 109 K CA 2.055 58.366 56.287 0.040 0.000 0.927 109 K CB -0.394 32.205 32.500 0.165 0.000 0.713 109 K HN 0.572 nan 8.250 nan 0.000 0.443 110 E N 0.600 120.779 120.200 -0.034 0.000 2.051 110 E HA -0.211 4.139 4.350 0.001 0.000 0.192 110 E C 2.049 178.549 176.600 -0.166 0.000 0.991 110 E CA 1.476 57.859 56.400 -0.028 0.000 0.799 110 E CB -0.123 29.540 29.700 -0.062 0.000 0.748 110 E HN 0.363 nan 8.360 nan 0.000 0.449 111 I N 1.318 121.605 120.570 -0.471 0.000 2.113 111 I HA -0.349 3.822 4.170 0.001 0.000 0.242 111 I C 2.778 178.666 176.117 -0.382 0.000 1.064 111 I CA 1.984 62.943 61.300 -0.568 0.000 1.320 111 I CB -0.927 36.690 38.000 -0.638 0.000 1.028 111 I HN 0.341 nan 8.210 nan 0.000 0.406 112 T N -1.173 113.053 114.554 -0.546 0.000 2.897 112 T HA -0.189 4.161 4.350 0.001 0.000 0.271 112 T C 1.028 175.355 174.700 -0.622 0.000 1.084 112 T CA 1.260 62.973 62.100 -0.645 0.000 1.123 112 T CB -0.607 67.740 68.868 -0.869 0.000 0.865 112 T HN 0.254 nan 8.240 nan 0.000 0.496 113 F N 1.615 121.492 119.950 -0.122 0.000 2.772 113 F HA 0.510 5.037 4.527 0.001 0.000 0.302 113 F C 0.810 176.709 175.800 0.165 0.000 1.136 113 F CA -0.893 57.148 58.000 0.068 0.000 1.322 113 F CB 0.279 39.315 39.000 0.060 0.000 0.967 113 F HN 0.016 nan 8.300 nan 0.000 0.513 114 S N 0.720 116.515 115.700 0.157 0.000 2.687 114 S HA 0.483 4.953 4.470 0.001 0.000 0.283 114 S C -0.125 174.534 174.600 0.099 0.000 1.170 114 S CA -0.655 57.642 58.200 0.162 0.000 1.008 114 S CB 1.536 64.850 63.200 0.190 0.000 1.026 114 S HN 0.307 nan 8.310 nan 0.000 0.541 115 M N 2.249 121.894 119.600 0.076 0.000 2.250 115 M HA 0.496 4.976 4.480 0.001 0.000 0.344 115 M C 0.104 176.421 176.300 0.029 0.000 1.150 115 M CA -0.570 54.736 55.300 0.010 0.000 1.147 115 M CB 0.629 33.214 32.600 -0.024 0.000 1.498 115 M HN 0.741 nan 8.290 nan 0.000 0.461 116 A N 3.051 125.874 122.820 0.004 0.000 2.561 116 A HA 0.406 4.727 4.320 0.001 0.000 0.234 116 A C 1.129 178.721 177.584 0.012 0.000 1.055 116 A CA 0.755 52.799 52.037 0.012 0.000 0.756 116 A CB -0.780 18.218 19.000 -0.004 0.000 0.986 116 A HN 1.471 nan 8.150 nan 0.000 0.505 117 G N 1.242 110.055 108.800 0.023 0.000 2.279 117 G HA2 -0.193 3.768 3.960 0.001 0.000 0.223 117 G HA3 -0.193 3.768 3.960 0.001 0.000 0.223 117 G C 0.601 175.508 174.900 0.011 0.000 1.015 117 G CA 0.328 45.434 45.100 0.010 0.000 0.621 117 G HN 1.267 nan 8.290 nan 0.000 0.506 118 S N 0.177 115.900 115.700 0.039 0.000 2.601 118 S HA 0.577 5.048 4.470 0.001 0.000 0.271 118 S C 0.485 175.170 174.600 0.142 0.000 1.305 118 S CA 0.184 58.397 58.200 0.022 0.000 1.022 118 S CB 0.265 63.529 63.200 0.107 0.000 0.940 118 S HN 1.012 nan 8.310 nan 0.000 0.525 119 F N 0.005 119.967 119.950 0.019 0.000 3.004 119 F HA -0.226 4.301 4.527 0.001 0.000 0.264 119 F C 1.523 177.340 175.800 0.029 0.000 0.979 119 F CA 0.741 58.758 58.000 0.029 0.000 0.896 119 F CB -1.620 37.399 39.000 0.031 0.000 0.813 119 F HN 0.820 nan 8.300 nan 0.000 0.804 120 E N 0.727 120.987 120.200 0.100 0.000 2.033 120 E HA -0.317 4.034 4.350 0.001 0.000 0.199 120 E C 1.992 178.649 176.600 0.095 0.000 1.011 120 E CA 1.932 58.381 56.400 0.081 0.000 0.815 120 E CB -0.107 29.614 29.700 0.035 0.000 0.755 120 E HN 0.552 nan 8.360 nan 0.000 0.451 121 D N 0.017 120.470 120.400 0.087 0.000 2.123 121 D HA -0.171 4.470 4.640 0.001 0.000 0.196 121 D C 1.784 178.159 176.300 0.124 0.000 0.992 121 D CA 1.349 55.403 54.000 0.089 0.000 0.833 121 D CB -0.058 40.787 40.800 0.075 0.000 0.954 121 D HN 0.180 nan 8.370 nan 0.000 0.455 122 E N -0.064 120.244 120.200 0.180 0.000 2.085 122 E HA -0.120 4.231 4.350 0.001 0.000 0.194 122 E C 2.186 178.883 176.600 0.160 0.000 0.994 122 E CA 0.524 57.047 56.400 0.204 0.000 0.801 122 E CB -0.101 29.770 29.700 0.284 0.000 0.743 122 E HN 0.334 nan 8.360 nan 0.000 0.453 123 I N 1.119 121.778 120.570 0.147 0.000 2.264 123 I HA -0.266 3.905 4.170 0.001 0.000 0.248 123 I C 2.256 178.427 176.117 0.091 0.000 1.111 123 I CA 1.390 62.753 61.300 0.106 0.000 1.382 123 I CB -0.839 37.218 38.000 0.094 0.000 1.060 123 I HN 0.162 nan 8.210 nan 0.000 0.418 124 K N 0.752 121.205 120.400 0.087 0.000 2.147 124 K HA -0.194 4.126 4.320 0.001 0.000 0.205 124 K C 1.528 178.170 176.600 0.071 0.000 1.049 124 K CA 1.440 57.769 56.287 0.070 0.000 0.936 124 K CB 0.091 32.627 32.500 0.061 0.000 0.722 124 K HN 0.279 nan 8.250 nan 0.000 0.446 125 D N 0.835 121.286 120.400 0.085 0.000 2.162 125 D HA -0.097 4.543 4.640 0.001 0.000 0.203 125 D C 2.025 178.369 176.300 0.072 0.000 0.967 125 D CA 0.783 54.830 54.000 0.079 0.000 0.840 125 D CB -0.011 40.854 40.800 0.108 0.000 0.972 125 D HN 0.238 nan 8.370 nan 0.000 0.482 126 L N 0.728 122.006 121.223 0.092 0.000 2.083 126 L HA -0.142 4.199 4.340 0.001 0.000 0.209 126 L C 2.296 179.230 176.870 0.107 0.000 1.083 126 L CA 1.083 55.985 54.840 0.102 0.000 0.752 126 L CB -0.272 41.868 42.059 0.135 0.000 0.899 126 L HN -0.050 nan 8.230 nan 0.000 0.433 127 K N 0.033 120.487 120.400 0.089 0.000 2.148 127 K HA -0.144 4.177 4.320 0.001 0.000 0.204 127 K C 1.944 178.589 176.600 0.076 0.000 1.050 127 K CA 1.094 57.432 56.287 0.086 0.000 0.942 127 K CB -0.011 32.533 32.500 0.073 0.000 0.724 127 K HN 0.370 nan 8.250 nan 0.000 0.446 128 E N 0.743 120.977 120.200 0.056 0.000 2.107 128 E HA -0.084 4.267 4.350 0.001 0.000 0.191 128 E C 1.938 178.550 176.600 0.020 0.000 0.982 128 E CA 0.751 57.170 56.400 0.032 0.000 0.809 128 E CB 0.027 29.735 29.700 0.014 0.000 0.756 128 E HN 0.254 nan 8.360 nan 0.000 0.459 129 I N 1.397 121.980 120.570 0.022 0.000 2.493 129 I HA -0.213 3.958 4.170 0.001 0.000 0.254 129 I C 2.130 178.322 176.117 0.126 0.000 1.160 129 I CA 0.730 62.024 61.300 -0.009 0.000 1.445 129 I CB -0.124 37.836 38.000 -0.067 0.000 1.086 129 I HN 0.089 nan 8.210 nan 0.000 0.433 130 D N 1.191 121.700 120.400 0.182 0.000 2.097 130 D HA -0.153 4.487 4.640 0.001 0.000 0.197 130 D C 1.990 178.425 176.300 0.225 0.000 0.984 130 D CA 1.052 55.206 54.000 0.257 0.000 0.826 130 D CB 0.136 41.047 40.800 0.185 0.000 0.973 130 D HN 0.097 nan 8.370 nan 0.000 0.460 131 K N 0.302 120.785 120.400 0.139 0.000 2.360 131 K HA -0.072 4.248 4.320 0.001 0.000 0.201 131 K C 2.054 178.723 176.600 0.115 0.000 1.046 131 K CA 0.458 56.812 56.287 0.112 0.000 0.940 131 K CB -0.261 32.280 32.500 0.069 0.000 0.748 131 K HN 0.397 nan 8.250 nan 0.000 0.465 132 M N -1.109 118.547 119.600 0.094 0.000 2.248 132 M HA 0.009 4.489 4.480 0.001 0.000 0.265 132 M C 1.642 178.099 176.300 0.262 0.000 1.079 132 M CA 1.291 56.634 55.300 0.071 0.000 1.150 132 M CB -0.327 32.158 32.600 -0.191 0.000 1.366 132 M HN -0.077 nan 8.290 nan 0.000 0.433 133 F N 0.833 120.924 119.950 0.236 0.000 2.451 133 F HA -0.145 4.383 4.527 0.001 0.000 0.299 133 F C 1.776 177.620 175.800 0.074 0.000 1.101 133 F CA 0.970 59.051 58.000 0.135 0.000 1.436 133 F CB -0.572 38.457 39.000 0.047 0.000 1.074 133 F HN 0.182 nan 8.300 nan 0.000 0.553 134 D N 0.158 120.714 120.400 0.260 0.000 2.378 134 D HA -0.069 4.572 4.640 0.001 0.000 0.227 134 D C 1.155 177.532 176.300 0.128 0.000 1.012 134 D CA 0.895 54.995 54.000 0.166 0.000 0.905 134 D CB -0.056 40.830 40.800 0.143 0.000 0.895 134 D HN 0.181 nan 8.370 nan 0.000 0.532 135 K N -0.678 119.816 120.400 0.157 0.000 2.469 135 K HA 0.102 4.422 4.320 0.001 0.000 0.204 135 K C -0.122 176.484 176.600 0.011 0.000 1.047 135 K CA -0.094 56.275 56.287 0.137 0.000 1.072 135 K CB 1.134 33.775 32.500 0.235 0.000 0.863 135 K HN 0.071 nan 8.250 nan 0.000 0.530 136 T N -0.369 114.088 114.554 -0.163 0.000 2.814 136 T HA 0.129 4.480 4.350 0.001 0.000 0.297 136 T C 0.294 174.851 174.700 -0.238 0.000 0.956 136 T CA -0.478 61.344 62.100 -0.463 0.000 1.123 136 T CB 0.824 69.368 68.868 -0.540 0.000 0.902 136 T HN -0.041 nan 8.240 nan 0.000 0.528 137 N N 3.249 121.805 118.700 -0.240 0.000 2.806 137 N HA 0.100 4.841 4.740 0.001 0.000 0.315 137 N C -0.654 174.776 175.510 -0.133 0.000 1.738 137 N CA -0.552 52.422 53.050 -0.127 0.000 0.993 137 N CB 0.176 38.618 38.487 -0.075 0.000 1.324 137 N HN 0.616 nan 8.380 nan 0.000 0.493 138 L N 2.225 123.362 121.223 -0.145 0.000 2.597 138 L HA 0.061 4.401 4.340 0.001 0.000 0.271 138 L C 1.426 178.269 176.870 -0.045 0.000 1.157 138 L CA 0.617 55.395 54.840 -0.104 0.000 0.928 138 L CB 0.378 42.382 42.059 -0.092 0.000 1.216 138 L HN 0.259 nan 8.230 nan 0.000 0.481 139 S N 2.322 118.002 115.700 -0.034 0.000 2.475 139 S HA 0.237 4.707 4.470 0.001 0.000 0.224 139 S C 0.506 175.137 174.600 0.053 0.000 1.042 139 S CA -0.206 57.993 58.200 -0.002 0.000 0.935 139 S CB -0.079 63.106 63.200 -0.026 0.000 0.801 139 S HN 0.672 nan 8.310 nan 0.000 0.509 140 N N 1.294 120.067 118.700 0.121 0.000 2.314 140 N HA 0.550 5.290 4.740 0.001 0.000 0.304 140 N C -1.389 174.258 175.510 0.229 0.000 1.073 140 N CA -0.353 52.828 53.050 0.218 0.000 0.822 140 N CB 1.902 40.628 38.487 0.399 0.000 1.280 140 N HN 0.059 nan 8.380 nan 0.000 0.489 141 S N 1.158 116.937 115.700 0.132 0.000 2.580 141 S HA 0.550 5.020 4.470 0.001 0.000 0.274 141 S C -0.104 174.519 174.600 0.039 0.000 1.329 141 S CA -0.452 57.789 58.200 0.069 0.000 1.036 141 S CB 0.167 63.381 63.200 0.024 0.000 0.919 141 S HN 0.520 nan 8.310 nan 0.000 0.515 142 I N 1.494 122.057 120.570 -0.011 0.000 2.984 142 I HA 0.460 4.631 4.170 0.001 0.000 0.303 142 I C -1.837 174.232 176.117 -0.080 0.000 1.381 142 I CA -0.995 60.240 61.300 -0.109 0.000 0.988 142 I CB 1.427 39.261 38.000 -0.276 0.000 1.307 142 I HN 0.552 nan 8.210 nan 0.000 0.460 143 I N 4.821 125.345 120.570 -0.076 0.000 2.297 143 I HA 0.236 4.406 4.170 0.001 0.000 0.291 143 I C 0.213 176.343 176.117 0.021 0.000 1.033 143 I CA -0.294 60.965 61.300 -0.067 0.000 1.253 143 I CB 1.467 39.416 38.000 -0.085 0.000 1.396 143 I HN 0.576 nan 8.210 nan 0.000 0.476 144 T N 2.757 117.290 114.554 -0.035 0.000 2.918 144 T HA 0.536 4.886 4.350 0.001 0.000 0.283 144 T C -0.759 173.944 174.700 0.005 0.000 1.001 144 T CA -0.442 61.714 62.100 0.092 0.000 1.041 144 T CB 1.278 70.167 68.868 0.036 0.000 1.028 144 T HN 0.230 nan 8.240 nan 0.000 0.511 145 Y N -0.003 120.336 120.300 0.065 0.000 2.406 145 Y HA 0.702 5.252 4.550 0.001 0.000 0.340 145 Y C 0.160 176.143 175.900 0.137 0.000 0.975 145 Y CA -1.150 56.996 58.100 0.076 0.000 1.056 145 Y CB 2.357 40.855 38.460 0.065 0.000 1.210 145 Y HN 0.829 nan 8.280 nan 0.000 0.448 146 K N 2.717 123.253 120.400 0.226 0.000 2.550 146 K HA 0.440 4.760 4.320 0.001 0.000 0.252 146 K C -1.780 174.903 176.600 0.138 0.000 0.943 146 K CA -0.691 55.724 56.287 0.213 0.000 0.806 146 K CB 1.150 33.732 32.500 0.137 0.000 1.289 146 K HN 0.674 nan 8.250 nan 0.000 0.435 147 N N 2.079 120.854 118.700 0.125 0.000 2.473 147 N HA 0.462 5.202 4.740 0.001 0.000 0.291 147 N C -0.812 174.750 175.510 0.087 0.000 1.083 147 N CA -0.476 52.623 53.050 0.083 0.000 0.951 147 N CB 1.877 40.396 38.487 0.054 0.000 1.164 147 N HN 0.432 nan 8.380 nan 0.000 0.480 148 V N -1.927 118.034 119.914 0.079 0.000 3.147 148 V HA 0.539 4.660 4.120 0.001 0.000 0.306 148 V C -0.288 175.855 176.094 0.081 0.000 1.209 148 V CA -1.063 61.292 62.300 0.092 0.000 1.023 148 V CB 1.846 33.745 31.823 0.127 0.000 1.059 148 V HN 0.516 nan 8.190 nan 0.000 0.435 149 E N 3.565 123.818 120.200 0.087 0.000 2.366 149 E HA 0.296 4.647 4.350 0.001 0.000 0.266 149 E C -1.662 175.014 176.600 0.127 0.000 1.051 149 E CA -1.324 55.132 56.400 0.092 0.000 0.884 149 E CB 1.326 31.075 29.700 0.081 0.000 1.006 149 E HN 0.684 nan 8.360 nan 0.000 0.417 150 P HA -0.256 nan 4.420 nan 0.000 0.216 150 P C 1.231 178.688 177.300 0.262 0.000 1.150 150 P CA 1.742 65.027 63.100 0.307 0.000 0.843 150 P CB -0.072 31.915 31.700 0.479 0.000 0.787 151 T N -3.095 111.556 114.554 0.163 0.000 2.803 151 T HA -0.119 4.231 4.350 0.001 0.000 0.269 151 T C 1.837 176.593 174.700 0.093 0.000 1.052 151 T CA 1.950 64.114 62.100 0.106 0.000 1.136 151 T CB -1.865 67.041 68.868 0.064 0.000 0.864 151 T HN 0.063 nan 8.240 nan 0.000 0.467 152 T N 2.800 117.413 114.554 0.099 0.000 2.881 152 T HA 0.058 4.409 4.350 0.001 0.000 0.270 152 T C 1.479 176.208 174.700 0.049 0.000 1.068 152 T CA 1.346 63.501 62.100 0.092 0.000 1.131 152 T CB -0.562 68.380 68.868 0.123 0.000 0.871 152 T HN 0.810 nan 8.240 nan 0.000 0.479 153 I N -2.143 118.441 120.570 0.024 0.000 3.816 153 I HA 0.608 4.779 4.170 0.001 0.000 0.334 153 I C 1.195 177.326 176.117 0.024 0.000 1.551 153 I CA -0.369 60.861 61.300 -0.118 0.000 1.153 153 I CB -0.299 37.537 38.000 -0.273 0.000 1.197 153 I HN 0.190 nan 8.210 nan 0.000 0.439 154 G N 1.725 110.584 108.800 0.099 0.000 2.155 154 G HA2 -0.351 3.609 3.960 0.001 0.000 0.257 154 G HA3 -0.351 3.609 3.960 0.001 0.000 0.257 154 G C -0.069 175.015 174.900 0.307 0.000 0.983 154 G CA 0.186 45.381 45.100 0.158 0.000 0.676 154 G HN 0.525 nan 8.290 nan 0.000 0.528 155 F N 2.083 122.170 119.950 0.228 0.000 2.404 155 F HA 0.533 5.061 4.527 0.001 0.000 0.359 155 F C 0.655 176.550 175.800 0.159 0.000 1.134 155 F CA -1.643 56.527 58.000 0.284 0.000 1.160 155 F CB 0.452 39.713 39.000 0.435 0.000 1.186 155 F HN 0.001 nan 8.300 nan 0.000 0.526 156 N N 4.563 123.081 118.700 -0.303 0.000 2.273 156 N HA 0.067 4.807 4.740 0.001 0.000 0.231 156 N C -0.378 174.879 175.510 -0.422 0.000 1.134 156 N CA -0.067 52.810 53.050 -0.289 0.000 0.856 156 N CB 0.298 38.694 38.487 -0.151 0.000 1.068 156 N HN 0.365 nan 8.380 nan 0.000 0.510 157 K N 0.184 120.062 120.400 -0.869 0.000 2.118 157 K HA 0.257 4.577 4.320 0.001 0.000 0.254 157 K C 0.044 176.411 176.600 -0.389 0.000 0.961 157 K CA -0.492 55.449 56.287 -0.577 0.000 0.876 157 K CB 1.398 33.585 32.500 -0.523 0.000 1.077 157 K HN -0.203 nan 8.250 nan 0.000 0.440 158 S N 2.310 117.934 115.700 -0.128 0.000 2.546 158 S HA -0.004 4.467 4.470 0.001 0.000 0.290 158 S C 0.735 175.399 174.600 0.107 0.000 1.262 158 S CA -0.269 57.927 58.200 -0.007 0.000 1.083 158 S CB 0.007 63.212 63.200 0.008 0.000 0.859 158 S HN 0.560 nan 8.310 nan 0.000 0.495 159 L N 5.301 126.633 121.223 0.181 0.000 2.316 159 L HA 0.246 4.586 4.340 0.001 0.000 0.207 159 L C 0.990 177.936 176.870 0.127 0.000 1.070 159 L CA 1.304 56.313 54.840 0.281 0.000 0.820 159 L CB -0.707 41.565 42.059 0.356 0.000 0.992 159 L HN 0.841 nan 8.230 nan 0.000 0.466 160 T N -2.345 112.258 114.554 0.082 0.000 2.916 160 T HA 0.548 4.898 4.350 0.001 0.000 0.292 160 T C -0.578 174.144 174.700 0.036 0.000 1.064 160 T CA -0.673 61.454 62.100 0.044 0.000 1.011 160 T CB 2.377 71.261 68.868 0.027 0.000 1.152 160 T HN 0.166 nan 8.240 nan 0.000 0.510 161 E N 0.641 120.856 120.200 0.025 0.000 2.761 161 E HA 0.495 4.846 4.350 0.001 0.000 0.266 161 E C 0.466 177.075 176.600 0.014 0.000 1.097 161 E CA -0.483 55.929 56.400 0.020 0.000 0.773 161 E CB 0.725 30.437 29.700 0.020 0.000 1.453 161 E HN 1.249 nan 8.360 nan 0.000 0.388 162 G N 3.004 111.811 108.800 0.013 0.000 2.520 162 G HA2 -0.303 3.657 3.960 0.001 0.000 0.248 162 G HA3 -0.303 3.657 3.960 0.001 0.000 0.248 162 G C 0.248 175.152 174.900 0.006 0.000 1.161 162 G CA -0.148 44.957 45.100 0.009 0.000 0.946 162 G HN 0.470 nan 8.290 nan 0.000 0.565 163 N N 2.178 120.880 118.700 0.003 0.000 2.268 163 N HA 0.200 4.940 4.740 0.001 0.000 0.204 163 N C 0.645 176.153 175.510 -0.003 0.000 1.124 163 N CA 1.238 54.288 53.050 -0.001 0.000 0.838 163 N CB 0.545 39.031 38.487 -0.002 0.000 0.994 163 N HN 0.989 nan 8.380 nan 0.000 0.489 164 T N -1.655 112.899 114.554 0.000 0.000 2.912 164 T HA 0.510 4.860 4.350 0.001 0.000 0.288 164 T C 0.020 174.720 174.700 0.000 0.000 1.030 164 T CA -0.743 61.356 62.100 -0.001 0.000 1.020 164 T CB 1.916 70.786 68.868 0.003 0.000 1.056 164 T HN -0.204 nan 8.240 nan 0.000 0.480 165 I N 3.916 124.482 120.570 -0.006 0.000 2.312 165 I HA 0.202 4.372 4.170 0.001 0.000 0.291 165 I C 1.842 177.966 176.117 0.013 0.000 1.031 165 I CA -0.569 60.727 61.300 -0.007 0.000 1.293 165 I CB 0.580 38.559 38.000 -0.036 0.000 1.403 165 I HN 0.885 nan 8.210 nan 0.000 0.484 166 N N 4.831 123.550 118.700 0.033 0.000 2.112 166 N HA -0.357 4.383 4.740 0.001 0.000 0.200 166 N C 1.373 176.907 175.510 0.041 0.000 1.011 166 N CA 2.589 55.666 53.050 0.044 0.000 0.891 166 N CB 0.429 38.959 38.487 0.071 0.000 1.060 166 N HN 0.813 nan 8.380 nan 0.000 0.478 167 S N -2.117 113.611 115.700 0.047 0.000 1.226 167 S HA -0.146 4.324 4.470 0.001 0.000 0.253 167 S C 0.651 175.289 174.600 0.063 0.000 0.581 167 S CA 0.976 59.201 58.200 0.042 0.000 0.983 167 S CB -2.075 61.144 63.200 0.031 0.000 0.923 167 S HN 0.511 nan 8.310 nan 0.000 0.488 168 D N 2.201 122.645 120.400 0.072 0.000 2.183 168 D HA 0.189 4.830 4.640 0.001 0.000 0.203 168 D C 2.125 178.511 176.300 0.144 0.000 0.969 168 D CA 1.292 55.344 54.000 0.087 0.000 0.842 168 D CB -0.658 40.185 40.800 0.072 0.000 0.957 168 D HN 0.637 nan 8.370 nan 0.000 0.484 169 A N 1.366 124.289 122.820 0.171 0.000 1.873 169 A HA -0.213 4.108 4.320 0.001 0.000 0.218 169 A C 2.291 180.040 177.584 0.276 0.000 1.193 169 A CA 1.467 53.687 52.037 0.306 0.000 0.629 169 A CB -0.626 18.533 19.000 0.265 0.000 0.826 169 A HN 0.125 nan 8.150 nan 0.000 0.447 170 M N -0.829 118.850 119.600 0.132 0.000 2.080 170 M HA -0.217 4.263 4.480 0.001 0.000 0.260 170 M C 2.606 178.999 176.300 0.154 0.000 1.068 170 M CA 1.573 56.932 55.300 0.098 0.000 1.109 170 M CB -0.701 31.916 32.600 0.029 0.000 1.342 170 M HN 0.548 nan 8.290 nan 0.000 0.405 171 A N 0.363 123.256 122.820 0.122 0.000 1.859 171 A HA -0.262 4.059 4.320 0.001 0.000 0.217 171 A C 1.926 179.583 177.584 0.123 0.000 1.198 171 A CA 1.986 54.083 52.037 0.100 0.000 0.629 171 A CB -1.012 18.034 19.000 0.076 0.000 0.830 171 A HN 0.615 nan 8.150 nan 0.000 0.446 172 Q N -1.972 117.932 119.800 0.173 0.000 2.096 172 Q HA -0.207 4.134 4.340 0.001 0.000 0.204 172 Q C 1.973 178.102 176.000 0.215 0.000 0.982 172 Q CA 1.716 57.644 55.803 0.208 0.000 0.850 172 Q CB -0.362 28.560 28.738 0.307 0.000 0.901 172 Q HN 0.713 nan 8.270 nan 0.000 0.422 173 F N 1.685 121.666 119.950 0.050 0.000 2.075 173 F HA -0.194 4.333 4.527 0.001 0.000 0.297 173 F C 2.094 177.877 175.800 -0.029 0.000 1.113 173 F CA 1.550 59.448 58.000 -0.170 0.000 1.218 173 F CB 0.058 38.820 39.000 -0.397 0.000 0.984 173 F HN -0.146 nan 8.300 nan 0.000 0.472 174 K N -0.132 120.373 120.400 0.175 0.000 2.147 174 K HA -0.236 4.084 4.320 0.001 0.000 0.205 174 K C 2.103 178.684 176.600 -0.032 0.000 1.049 174 K CA 1.599 57.938 56.287 0.086 0.000 0.936 174 K CB -0.311 32.247 32.500 0.097 0.000 0.722 174 K HN 0.426 nan 8.250 nan 0.000 0.446 175 E N 1.019 121.194 120.200 -0.042 0.000 2.106 175 E HA -0.239 4.111 4.350 0.001 0.000 0.192 175 E C 2.120 178.620 176.600 -0.167 0.000 0.984 175 E CA 1.052 57.410 56.400 -0.070 0.000 0.806 175 E CB 0.184 29.865 29.700 -0.032 0.000 0.750 175 E HN 0.274 nan 8.360 nan 0.000 0.458 176 Q N -1.060 118.541 119.800 -0.331 0.000 2.096 176 Q HA -0.104 4.236 4.340 0.001 0.000 0.197 176 Q C 1.262 176.769 176.000 -0.822 0.000 0.964 176 Q CA 1.367 56.783 55.803 -0.644 0.000 0.838 176 Q CB 0.122 28.277 28.738 -0.972 0.000 0.906 176 Q HN 0.256 nan 8.270 nan 0.000 0.444 177 F N -0.328 119.439 119.950 -0.305 0.000 2.602 177 F HA 0.194 4.721 4.527 0.001 0.000 0.284 177 F C 0.376 176.053 175.800 -0.205 0.000 1.111 177 F CA -0.730 57.095 58.000 -0.291 0.000 1.405 177 F CB -0.109 38.605 39.000 -0.478 0.000 1.121 177 F HN 0.014 nan 8.300 nan 0.000 0.603 178 L N 2.284 123.505 121.223 -0.004 0.000 2.640 178 L HA -0.048 4.292 4.340 0.001 0.000 0.280 178 L C 0.566 177.395 176.870 -0.068 0.000 1.229 178 L CA 0.245 55.070 54.840 -0.024 0.000 0.919 178 L CB -0.571 41.487 42.059 -0.002 0.000 1.168 178 L HN 0.362 nan 8.230 nan 0.000 0.496 179 D N 1.967 122.286 120.400 -0.135 0.000 3.079 179 D HA -0.190 4.450 4.640 0.001 0.000 0.214 179 D C 0.071 176.309 176.300 -0.104 0.000 1.145 179 D CA 0.904 54.819 54.000 -0.141 0.000 0.958 179 D CB -0.387 40.411 40.800 -0.004 0.000 1.117 179 D HN 0.564 nan 8.370 nan 0.000 0.416 180 R N 0.497 120.912 120.500 -0.141 0.000 2.782 180 R HA 0.471 4.811 4.340 0.001 0.000 0.258 180 R C 0.027 176.330 176.300 0.005 0.000 1.055 180 R CA -0.565 55.526 56.100 -0.016 0.000 1.065 180 R CB 0.950 31.253 30.300 0.004 0.000 1.172 180 R HN -0.090 nan 8.270 nan 0.000 0.510 181 D N 1.168 121.639 120.400 0.118 0.000 2.168 181 D HA 0.383 5.024 4.640 0.001 0.000 0.246 181 D C 0.009 176.366 176.300 0.095 0.000 1.050 181 D CA -0.249 53.837 54.000 0.142 0.000 0.857 181 D CB 1.693 42.592 40.800 0.165 0.000 1.169 181 D HN 0.252 nan 8.370 nan 0.000 0.453 182 I N 1.869 122.481 120.570 0.071 0.000 2.339 182 I HA 0.138 4.309 4.170 0.001 0.000 0.290 182 I C 0.159 176.233 176.117 -0.071 0.000 0.994 182 I CA -0.889 60.380 61.300 -0.052 0.000 1.191 182 I CB 1.290 39.174 38.000 -0.193 0.000 1.343 182 I HN -0.055 nan 8.210 nan 0.000 0.458 183 K N 6.955 127.282 120.400 -0.122 0.000 2.211 183 K HA 0.513 4.833 4.320 0.001 0.000 0.275 183 K C -1.286 175.218 176.600 -0.160 0.000 1.024 183 K CA -0.082 56.189 56.287 -0.028 0.000 0.887 183 K CB 0.600 33.099 32.500 -0.003 0.000 1.084 183 K HN 0.186 nan 8.250 nan 0.000 0.463 184 F N 1.593 121.572 119.950 0.048 0.000 2.450 184 F HA 0.286 4.813 4.527 0.001 0.000 0.328 184 F C 1.344 177.186 175.800 0.069 0.000 1.068 184 F CA -0.367 57.666 58.000 0.055 0.000 1.007 184 F CB 1.219 40.245 39.000 0.043 0.000 1.251 184 F HN 0.603 nan 8.300 nan 0.000 0.492 185 D N -0.657 119.913 120.400 0.285 0.000 2.213 185 D HA -0.005 4.636 4.640 0.001 0.000 0.205 185 D C 0.754 177.210 176.300 0.261 0.000 0.961 185 D CA 0.939 55.090 54.000 0.253 0.000 0.853 185 D CB 0.456 41.416 40.800 0.267 0.000 0.967 185 D HN 0.309 nan 8.370 nan 0.000 0.496 186 S N -1.657 114.140 115.700 0.162 0.000 2.851 186 S HA 0.357 4.828 4.470 0.001 0.000 0.313 186 S C -1.347 173.136 174.600 -0.195 0.000 1.163 186 S CA -0.728 57.384 58.200 -0.147 0.000 0.850 186 S CB 0.269 63.303 63.200 -0.276 0.000 1.245 186 S HN -0.112 nan 8.310 nan 0.000 0.558 187 Y N 1.446 121.663 120.300 -0.138 0.000 2.717 187 Y HA 0.257 4.807 4.550 0.001 0.000 0.330 187 Y C 0.356 176.232 175.900 -0.039 0.000 1.217 187 Y CA 0.003 58.036 58.100 -0.112 0.000 1.506 187 Y CB 0.049 38.479 38.460 -0.050 0.000 1.268 187 Y HN 0.381 nan 8.280 nan 0.000 0.561 188 L N 5.803 127.044 121.223 0.030 0.000 2.305 188 L HA 0.328 4.669 4.340 0.001 0.000 0.281 188 L C -0.709 176.156 176.870 -0.009 0.000 1.085 188 L CA -0.584 54.191 54.840 -0.107 0.000 0.813 188 L CB 0.512 42.357 42.059 -0.356 0.000 1.157 188 L HN 0.664 nan 8.230 nan 0.000 0.436 189 D N 2.521 122.910 120.400 -0.017 0.000 2.471 189 D HA 0.434 5.074 4.640 0.001 0.000 0.245 189 D C -0.358 175.881 176.300 -0.101 0.000 1.116 189 D CA -0.498 53.491 54.000 -0.017 0.000 0.853 189 D CB 1.281 42.088 40.800 0.012 0.000 1.123 189 D HN 0.549 nan 8.370 nan 0.000 0.540 190 T N -1.060 113.427 114.554 -0.113 0.000 2.927 190 T HA 0.464 4.815 4.350 0.001 0.000 0.286 190 T C 0.047 174.617 174.700 -0.217 0.000 1.040 190 T CA -0.789 61.241 62.100 -0.117 0.000 1.010 190 T CB 1.641 70.497 68.868 -0.021 0.000 1.177 190 T HN 0.390 nan 8.240 nan 0.000 0.546 191 H N -0.121 119.012 119.070 0.105 0.000 2.559 191 H HA 0.441 4.998 4.556 0.001 0.000 0.343 191 H C 0.626 176.040 175.328 0.144 0.000 1.209 191 H CA -0.818 55.296 56.048 0.110 0.000 1.287 191 H CB 1.711 31.523 29.762 0.084 0.000 1.650 191 H HN 0.458 nan 8.280 nan 0.000 0.567 192 L N 0.394 121.747 121.223 0.216 0.000 2.585 192 L HA 0.077 4.418 4.340 0.001 0.000 0.226 192 L C 0.319 177.241 176.870 0.088 0.000 1.113 192 L CA 0.396 55.315 54.840 0.131 0.000 0.876 192 L CB 0.209 42.270 42.059 0.003 0.000 1.072 192 L HN 0.571 nan 8.230 nan 0.000 0.468 193 T N -2.833 111.723 114.554 0.004 0.000 2.956 193 T HA 0.667 5.018 4.350 0.001 0.000 0.312 193 T C -0.169 174.284 174.700 -0.412 0.000 1.151 193 T CA -0.642 61.293 62.100 -0.275 0.000 1.024 193 T CB 2.185 70.963 68.868 -0.149 0.000 1.140 193 T HN 0.036 nan 8.240 nan 0.000 0.473 194 A N 2.870 125.171 122.820 -0.865 0.000 2.624 194 A HA 0.366 4.686 4.320 0.001 0.000 0.231 194 A C 0.350 177.803 177.584 -0.218 0.000 1.034 194 A CA 0.188 51.931 52.037 -0.491 0.000 0.754 194 A CB -0.122 18.649 19.000 -0.380 0.000 0.953 194 A HN 0.743 nan 8.150 nan 0.000 0.509 195 Q N 0.739 120.466 119.800 -0.121 0.000 2.306 195 Q HA 0.284 4.625 4.340 0.001 0.000 0.265 195 Q C -0.156 175.788 176.000 -0.094 0.000 1.022 195 Q CA -0.547 55.156 55.803 -0.168 0.000 0.853 195 Q CB 1.589 30.179 28.738 -0.246 0.000 1.327 195 Q HN 0.877 nan 8.270 nan 0.000 0.449 196 Q N 1.033 120.777 119.800 -0.093 0.000 2.300 196 Q HA 0.108 4.448 4.340 0.001 0.000 0.280 196 Q C -0.562 175.416 176.000 -0.037 0.000 1.033 196 Q CA -0.180 55.590 55.803 -0.056 0.000 0.903 196 Q CB 0.694 29.402 28.738 -0.050 0.000 1.195 196 Q HN 0.382 nan 8.270 nan 0.000 0.386 197 V N 4.764 124.666 119.914 -0.021 0.000 2.452 197 V HA -0.069 4.051 4.120 0.001 0.000 0.286 197 V C 0.496 176.585 176.094 -0.009 0.000 0.995 197 V CA 0.381 62.675 62.300 -0.010 0.000 1.116 197 V CB 0.239 32.058 31.823 -0.008 0.000 0.954 197 V HN 0.785 nan 8.190 nan 0.000 0.473 198 S N 3.603 119.301 115.700 -0.003 0.000 2.596 198 S HA 0.166 4.636 4.470 0.001 0.000 0.262 198 S C 1.537 176.140 174.600 0.006 0.000 1.218 198 S CA 0.205 58.405 58.200 0.000 0.000 0.998 198 S CB 0.788 63.991 63.200 0.006 0.000 1.060 198 S HN 0.914 nan 8.310 nan 0.000 0.552 199 S N 0.904 116.609 115.700 0.009 0.000 2.555 199 S HA -0.193 4.278 4.470 0.001 0.000 0.267 199 S C 1.143 175.753 174.600 0.016 0.000 1.109 199 S CA 1.747 59.955 58.200 0.012 0.000 1.578 199 S CB -0.605 62.604 63.200 0.015 0.000 1.234 199 S HN 0.602 nan 8.310 nan 0.000 0.413 200 K N 1.028 121.442 120.400 0.024 0.000 2.387 200 K HA 0.203 4.524 4.320 0.001 0.000 0.198 200 K C -0.113 176.509 176.600 0.037 0.000 1.022 200 K CA 0.045 56.350 56.287 0.030 0.000 1.128 200 K CB 0.265 32.786 32.500 0.035 0.000 0.853 200 K HN 0.501 nan 8.250 nan 0.000 0.523 201 E N 1.903 122.123 120.200 0.033 0.000 2.148 201 E HA 0.053 4.404 4.350 0.001 0.000 0.308 201 E C 0.397 177.012 176.600 0.025 0.000 1.278 201 E CA -0.148 56.275 56.400 0.038 0.000 1.368 201 E CB 0.276 30.000 29.700 0.040 0.000 1.229 201 E HN 0.075 nan 8.360 nan 0.000 0.494 202 R N 0.461 120.972 120.500 0.018 0.000 2.310 202 R HA 0.084 4.425 4.340 0.001 0.000 0.202 202 R C 0.215 176.488 176.300 -0.045 0.000 0.933 202 R CA 0.104 56.199 56.100 -0.010 0.000 1.054 202 R CB 0.254 30.547 30.300 -0.011 0.000 0.985 202 R HN 0.098 nan 8.270 nan 0.000 0.489 203 V N 2.797 122.694 119.914 -0.027 0.000 2.350 203 V HA 0.307 4.428 4.120 0.001 0.000 0.276 203 V C 0.491 176.578 176.094 -0.012 0.000 1.028 203 V CA -0.592 61.671 62.300 -0.063 0.000 0.860 203 V CB 1.674 33.478 31.823 -0.032 0.000 0.990 203 V HN 0.027 nan 8.190 nan 0.000 0.453 204 I N 6.235 126.790 120.570 -0.025 0.000 2.325 204 I HA 0.310 4.481 4.170 0.001 0.000 0.291 204 I C -0.276 175.844 176.117 0.005 0.000 1.019 204 I CA -0.157 61.152 61.300 0.015 0.000 1.302 204 I CB 0.963 38.977 38.000 0.023 0.000 1.401 204 I HN 0.365 nan 8.210 nan 0.000 0.485 205 L N 7.471 128.707 121.223 0.022 0.000 2.272 205 L HA 0.401 4.741 4.340 0.001 0.000 0.289 205 L C 0.158 176.977 176.870 -0.085 0.000 1.032 205 L CA -0.466 54.372 54.840 -0.004 0.000 0.810 205 L CB 1.093 43.174 42.059 0.037 0.000 1.205 205 L HN 0.526 nan 8.230 nan 0.000 0.422 206 K N 3.742 124.049 120.400 -0.154 0.000 2.499 206 K HA 0.383 4.704 4.320 0.001 0.000 0.215 206 K C -1.137 175.324 176.600 -0.233 0.000 1.041 206 K CA -0.445 55.638 56.287 -0.340 0.000 1.031 206 K CB 0.803 33.091 32.500 -0.353 0.000 1.479 206 K HN 0.362 nan 8.250 nan 0.000 0.518 207 V N 2.603 122.404 119.914 -0.187 0.000 2.461 207 V HA 0.170 4.290 4.120 0.001 0.000 0.275 207 V C 0.287 176.310 176.094 -0.119 0.000 1.047 207 V CA -0.570 61.661 62.300 -0.116 0.000 0.955 207 V CB 1.362 33.133 31.823 -0.088 0.000 0.988 207 V HN 0.558 nan 8.190 nan 0.000 0.471 208 T N 4.870 119.373 114.554 -0.085 0.000 2.729 208 T HA 0.336 4.686 4.350 0.001 0.000 0.296 208 T C 0.003 174.668 174.700 -0.058 0.000 0.928 208 T CA -0.205 61.852 62.100 -0.071 0.000 1.045 208 T CB 0.912 69.750 68.868 -0.050 0.000 0.902 208 T HN 0.415 nan 8.240 nan 0.000 0.500 209 V N 8.075 127.953 119.914 -0.059 0.000 2.320 209 V HA 0.254 4.374 4.120 0.001 0.000 0.265 209 V C -1.797 174.270 176.094 -0.044 0.000 1.048 209 V CA -2.110 60.148 62.300 -0.070 0.000 0.865 209 V CB 0.289 32.073 31.823 -0.066 0.000 1.043 209 V HN 0.700 nan 8.190 nan 0.000 0.474 210 P HA 0.073 nan 4.420 nan 0.000 0.267 210 P C 1.009 178.303 177.300 -0.012 0.000 1.209 210 P CA 0.170 63.261 63.100 -0.015 0.000 0.763 210 P CB 1.370 33.069 31.700 -0.002 0.000 0.816 211 S N 2.943 118.651 115.700 0.014 0.000 2.368 211 S HA -0.078 4.392 4.470 0.001 0.000 0.225 211 S C 1.696 176.304 174.600 0.013 0.000 1.030 211 S CA 0.927 59.140 58.200 0.021 0.000 0.999 211 S CB -1.767 61.460 63.200 0.045 0.000 0.844 211 S HN 0.764 nan 8.310 nan 0.000 0.459 212 G N 2.946 111.758 108.800 0.019 0.000 2.390 212 G HA2 -0.374 3.586 3.960 0.001 0.000 0.299 212 G HA3 -0.374 3.586 3.960 0.001 0.000 0.299 212 G C 0.547 175.461 174.900 0.022 0.000 1.002 212 G CA 0.943 46.058 45.100 0.025 0.000 0.979 212 G HN 0.904 nan 8.290 nan 0.000 0.513 213 K N -0.826 119.585 120.400 0.018 0.000 1.965 213 K HA 0.102 4.422 4.320 0.001 0.000 0.214 213 K C 2.374 178.983 176.600 0.014 0.000 1.042 213 K CA 1.000 57.295 56.287 0.013 0.000 0.950 213 K CB -0.593 31.914 32.500 0.012 0.000 0.733 213 K HN 0.503 nan 8.250 nan 0.000 0.441 214 G N 1.435 110.244 108.800 0.015 0.000 2.990 214 G HA2 -0.066 3.894 3.960 0.001 0.000 0.206 214 G HA3 -0.066 3.894 3.960 0.001 0.000 0.206 214 G C 0.146 175.055 174.900 0.016 0.000 1.169 214 G CA -0.111 44.997 45.100 0.014 0.000 0.819 214 G HN 0.372 nan 8.290 nan 0.000 0.517 215 S N -1.266 114.446 115.700 0.019 0.000 2.632 215 S HA 0.354 4.825 4.470 0.001 0.000 0.271 215 S C 1.864 176.479 174.600 0.025 0.000 1.260 215 S CA 0.406 58.619 58.200 0.023 0.000 1.010 215 S CB 1.176 64.393 63.200 0.028 0.000 0.965 215 S HN 0.243 nan 8.310 nan 0.000 0.534 216 T N 2.451 117.021 114.554 0.026 0.000 2.486 216 T HA -0.100 4.251 4.350 0.001 0.000 0.257 216 T C 0.635 175.355 174.700 0.033 0.000 1.175 216 T CA 2.039 64.156 62.100 0.027 0.000 1.207 216 T CB -0.979 67.905 68.868 0.027 0.000 0.864 216 T HN 0.729 nan 8.240 nan 0.000 0.405 217 T N 3.945 118.522 114.554 0.039 0.000 2.806 217 T HA 0.540 4.891 4.350 0.001 0.000 0.290 217 T C -2.516 172.221 174.700 0.061 0.000 0.966 217 T CA -1.003 61.125 62.100 0.046 0.000 1.060 217 T CB 1.440 70.333 68.868 0.042 0.000 0.927 217 T HN 0.330 nan 8.240 nan 0.000 0.485 218 P HA 0.242 nan 4.420 nan 0.000 0.275 218 P C -0.412 176.947 177.300 0.098 0.000 1.227 218 P CA -0.500 62.632 63.100 0.054 0.000 0.781 218 P CB 0.290 32.009 31.700 0.032 0.000 0.906 219 T N 3.676 118.270 114.554 0.067 0.000 2.775 219 T HA 0.066 4.416 4.350 0.001 0.000 0.287 219 T C 0.540 175.247 174.700 0.011 0.000 0.909 219 T CA -0.256 61.877 62.100 0.054 0.000 1.081 219 T CB -0.428 68.397 68.868 -0.073 0.000 0.891 219 T HN 0.214 nan 8.240 nan 0.000 0.544 220 K N 3.029 123.530 120.400 0.169 0.000 2.360 220 K HA 0.348 4.668 4.320 0.001 0.000 0.225 220 K C 0.148 176.768 176.600 0.033 0.000 1.246 220 K CA -0.236 56.128 56.287 0.128 0.000 1.198 220 K CB -0.177 32.482 32.500 0.265 0.000 1.348 220 K HN 0.597 nan 8.250 nan 0.000 0.232 221 A N 0.770 123.505 122.820 -0.142 0.000 2.475 221 A HA 0.832 5.153 4.320 0.001 0.000 0.301 221 A C -0.333 177.006 177.584 -0.409 0.000 1.059 221 A CA -0.605 51.318 52.037 -0.190 0.000 0.710 221 A CB 2.039 20.934 19.000 -0.175 0.000 1.288 221 A HN 0.470 nan 8.150 nan 0.000 0.408 222 G N -0.658 107.831 108.800 -0.518 0.000 2.684 222 G HA2 0.586 4.546 3.960 0.001 0.000 0.290 222 G HA3 0.586 4.546 3.960 0.001 0.000 0.290 222 G C -1.637 173.217 174.900 -0.076 0.000 1.425 222 G CA -0.469 44.235 45.100 -0.661 0.000 0.822 222 G HN 1.011 nan 8.290 nan 0.000 0.482 223 V N 1.021 121.025 119.914 0.150 0.000 2.472 223 V HA 0.641 4.761 4.120 0.001 0.000 0.290 223 V C 0.016 176.337 176.094 0.377 0.000 1.037 223 V CA -0.607 61.848 62.300 0.259 0.000 0.908 223 V CB 1.358 33.282 31.823 0.169 0.000 0.985 223 V HN 0.709 nan 8.190 nan 0.000 0.454 224 I N 4.051 124.777 120.570 0.260 0.000 2.892 224 I HA 0.535 4.705 4.170 0.001 0.000 0.306 224 I C -1.152 174.969 176.117 0.007 0.000 1.078 224 I CA -1.013 60.347 61.300 0.101 0.000 1.032 224 I CB 2.230 40.231 38.000 0.001 0.000 1.229 224 I HN 0.527 nan 8.210 nan 0.000 0.435 225 L N 6.823 127.968 121.223 -0.130 0.000 2.272 225 L HA 0.423 4.763 4.340 0.001 0.000 0.284 225 L C -1.044 175.693 176.870 -0.222 0.000 1.045 225 L CA -0.203 54.429 54.840 -0.348 0.000 0.842 225 L CB 0.115 41.901 42.059 -0.454 0.000 1.224 225 L HN 0.610 nan 8.230 nan 0.000 0.430 226 N N 4.819 123.416 118.700 -0.172 0.000 2.314 226 N HA 0.225 4.966 4.740 0.001 0.000 0.294 226 N C -0.556 174.900 175.510 -0.091 0.000 1.029 226 N CA -0.279 52.706 53.050 -0.107 0.000 0.845 226 N CB 1.528 39.977 38.487 -0.064 0.000 1.321 226 N HN 0.703 nan 8.380 nan 0.000 0.481 227 N N 2.110 120.765 118.700 -0.075 0.000 2.705 227 N HA -0.205 4.535 4.740 0.001 0.000 0.255 227 N C -0.809 174.664 175.510 -0.061 0.000 1.008 227 N CA 0.709 53.728 53.050 -0.053 0.000 0.742 227 N CB -0.766 37.708 38.487 -0.022 0.000 0.906 227 N HN 0.663 nan 8.380 nan 0.000 0.541 228 S N -1.295 114.347 115.700 -0.098 0.000 3.561 228 S HA -0.248 4.223 4.470 0.001 0.000 0.318 228 S C -0.125 174.411 174.600 -0.106 0.000 1.181 228 S CA 1.638 59.778 58.200 -0.100 0.000 0.916 228 S CB -0.729 62.441 63.200 -0.050 0.000 0.966 228 S HN 0.780 nan 8.310 nan 0.000 0.550 229 E N -0.702 119.404 120.200 -0.157 0.000 2.343 229 E HA 0.441 4.792 4.350 0.001 0.000 0.278 229 E C -1.398 175.099 176.600 -0.173 0.000 0.910 229 E CA -0.734 55.612 56.400 -0.090 0.000 0.757 229 E CB 1.140 30.861 29.700 0.036 0.000 1.218 229 E HN 0.243 nan 8.360 nan 0.000 0.435 230 Y N 2.312 122.631 120.300 0.032 0.000 2.316 230 Y HA 0.339 4.890 4.550 0.001 0.000 0.331 230 Y C 0.354 176.286 175.900 0.053 0.000 1.083 230 Y CA 0.050 58.173 58.100 0.038 0.000 1.206 230 Y CB 1.078 39.562 38.460 0.040 0.000 1.195 230 Y HN 0.181 nan 8.280 nan 0.000 0.497 231 K N 2.493 122.988 120.400 0.158 0.000 2.443 231 K HA 0.553 4.874 4.320 0.001 0.000 0.251 231 K C -1.228 175.445 176.600 0.123 0.000 0.972 231 K CA -1.378 54.955 56.287 0.078 0.000 0.833 231 K CB 2.273 34.745 32.500 -0.046 0.000 1.317 231 K HN 0.478 nan 8.250 nan 0.000 0.441 232 M N 2.759 122.409 119.600 0.084 0.000 2.188 232 M HA 0.331 4.811 4.480 0.001 0.000 0.357 232 M C -1.631 174.717 176.300 0.080 0.000 1.204 232 M CA -0.274 55.088 55.300 0.103 0.000 1.095 232 M CB 0.358 33.012 32.600 0.091 0.000 1.604 232 M HN 0.469 nan 8.290 nan 0.000 0.464 233 L N 7.161 128.458 121.223 0.124 0.000 2.319 233 L HA 0.558 4.898 4.340 0.001 0.000 0.281 233 L C -1.020 175.991 176.870 0.236 0.000 1.005 233 L CA -0.474 54.495 54.840 0.215 0.000 0.828 233 L CB 1.140 43.398 42.059 0.333 0.000 1.227 233 L HN 0.695 nan 8.230 nan 0.000 0.415 234 I N 1.756 122.426 120.570 0.167 0.000 2.377 234 I HA 0.220 4.390 4.170 0.001 0.000 0.293 234 I C 0.109 176.248 176.117 0.035 0.000 0.987 234 I CA -0.610 60.721 61.300 0.052 0.000 1.185 234 I CB 1.921 39.855 38.000 -0.109 0.000 1.341 234 I HN 0.539 nan 8.210 nan 0.000 0.455 235 D N 4.593 124.949 120.400 -0.073 0.000 2.390 235 D HA -0.058 4.583 4.640 0.001 0.000 0.236 235 D C 1.219 177.505 176.300 -0.023 0.000 1.189 235 D CA 0.304 54.087 54.000 -0.363 0.000 0.887 235 D CB 0.759 41.451 40.800 -0.179 0.000 1.198 235 D HN 0.395 nan 8.370 nan 0.000 0.444 236 N N 1.558 120.178 118.700 -0.133 0.000 2.094 236 N HA -0.131 4.610 4.740 0.001 0.000 0.191 236 N C 1.461 176.908 175.510 -0.105 0.000 1.023 236 N CA 1.336 54.275 53.050 -0.184 0.000 0.857 236 N CB -0.565 37.745 38.487 -0.295 0.000 1.013 236 N HN 0.598 nan 8.380 nan 0.000 0.426 237 G N -0.540 108.146 108.800 -0.190 0.000 3.194 237 G HA2 -0.045 3.915 3.960 0.001 0.000 0.208 237 G HA3 -0.045 3.915 3.960 0.001 0.000 0.208 237 G C -0.608 173.985 174.900 -0.512 0.000 1.240 237 G CA 0.294 45.174 45.100 -0.366 0.000 1.044 237 G HN 0.257 nan 8.290 nan 0.000 0.495 238 Y N -1.379 118.887 120.300 -0.057 0.000 2.457 238 Y HA 0.570 5.120 4.550 0.001 0.000 0.343 238 Y C 0.221 176.152 175.900 0.051 0.000 0.994 238 Y CA -1.119 56.972 58.100 -0.015 0.000 1.031 238 Y CB 1.755 40.200 38.460 -0.025 0.000 1.246 238 Y HN -0.078 nan 8.280 nan 0.000 0.449 239 M N 1.771 121.515 119.600 0.240 0.000 2.811 239 M HA 0.685 5.166 4.480 0.001 0.000 0.303 239 M C -1.112 175.346 176.300 0.263 0.000 1.227 239 M CA -1.285 54.170 55.300 0.257 0.000 0.874 239 M CB 1.922 34.623 32.600 0.169 0.000 1.681 239 M HN 0.285 nan 8.290 nan 0.000 0.500 240 V N 0.570 120.667 119.914 0.306 0.000 2.313 240 V HA 0.184 4.305 4.120 0.001 0.000 0.278 240 V C -0.770 175.436 176.094 0.186 0.000 1.017 240 V CA -0.614 61.830 62.300 0.239 0.000 0.823 240 V CB 0.596 32.596 31.823 0.294 0.000 1.010 240 V HN 0.680 nan 8.190 nan 0.000 0.443 241 H N 4.404 123.527 119.070 0.087 0.000 2.819 241 H HA 0.374 4.931 4.556 0.001 0.000 0.303 241 H C -0.333 175.027 175.328 0.053 0.000 1.058 241 H CA -0.136 55.950 56.048 0.063 0.000 1.471 241 H CB 1.138 30.928 29.762 0.047 0.000 1.480 241 H HN 0.416 nan 8.280 nan 0.000 0.517 242 V N 7.027 126.706 119.914 -0.392 0.000 2.439 242 V HA -0.027 4.093 4.120 0.001 0.000 0.271 242 V C 0.726 176.628 176.094 -0.320 0.000 1.040 242 V CA 0.210 62.361 62.300 -0.249 0.000 1.002 242 V CB 0.879 32.623 31.823 -0.133 0.000 1.000 242 V HN 0.922 nan 8.190 nan 0.000 0.477 243 D N 3.326 123.652 120.400 -0.123 0.000 2.259 243 D HA 0.085 4.726 4.640 0.001 0.000 0.216 243 D C 0.823 177.110 176.300 -0.023 0.000 0.961 243 D CA 0.827 54.803 54.000 -0.040 0.000 0.878 243 D CB 0.753 41.570 40.800 0.028 0.000 1.009 243 D HN 0.515 nan 8.370 nan 0.000 0.490 244 K N 0.404 120.794 120.400 -0.017 0.000 2.502 244 K HA 0.466 4.786 4.320 0.001 0.000 0.257 244 K C -1.885 174.724 176.600 0.015 0.000 0.938 244 K CA -0.519 55.768 56.287 -0.000 0.000 0.819 244 K CB 2.819 35.318 32.500 -0.002 0.000 1.333 244 K HN -0.290 nan 8.250 nan 0.000 0.434 245 V N 2.642 122.576 119.914 0.034 0.000 2.577 245 V HA 0.510 4.630 4.120 0.001 0.000 0.303 245 V C -0.914 175.197 176.094 0.028 0.000 1.042 245 V CA -0.525 61.812 62.300 0.061 0.000 0.872 245 V CB 1.597 33.511 31.823 0.153 0.000 0.998 245 V HN 0.980 nan 8.190 nan 0.000 0.423 246 S N 3.408 119.105 115.700 -0.006 0.000 2.638 246 S HA 0.682 5.153 4.470 0.001 0.000 0.274 246 S C -1.107 173.462 174.600 -0.053 0.000 1.157 246 S CA -0.990 57.198 58.200 -0.020 0.000 0.826 246 S CB 2.218 65.410 63.200 -0.013 0.000 1.139 246 S HN 0.661 nan 8.310 nan 0.000 0.474 247 K N 1.114 121.487 120.400 -0.046 0.000 2.183 247 K HA 0.638 4.959 4.320 0.001 0.000 0.274 247 K C -0.419 176.157 176.600 -0.040 0.000 1.009 247 K CA -0.633 55.620 56.287 -0.057 0.000 0.888 247 K CB 0.922 33.395 32.500 -0.046 0.000 1.078 247 K HN 0.752 nan 8.250 nan 0.000 0.459 248 V N 0.668 120.556 119.914 -0.043 0.000 3.126 248 V HA 0.697 4.817 4.120 0.001 0.000 0.314 248 V C -1.176 174.904 176.094 -0.024 0.000 1.138 248 V CA -0.967 61.317 62.300 -0.025 0.000 1.034 248 V CB 1.781 33.593 31.823 -0.017 0.000 1.075 248 V HN 0.485 nan 8.190 nan 0.000 0.442 249 V N 2.001 121.906 119.914 -0.015 0.000 2.482 249 V HA 0.660 4.780 4.120 0.001 0.000 0.295 249 V C -0.974 175.114 176.094 -0.010 0.000 1.026 249 V CA -0.446 61.846 62.300 -0.014 0.000 0.856 249 V CB 1.619 33.435 31.823 -0.012 0.000 1.001 249 V HN 0.993 nan 8.190 nan 0.000 0.424 250 K N 5.619 126.013 120.400 -0.010 0.000 2.389 250 K HA 0.477 4.798 4.320 0.001 0.000 0.261 250 K C 0.026 176.619 176.600 -0.011 0.000 1.014 250 K CA -0.507 55.774 56.287 -0.009 0.000 0.920 250 K CB 1.187 33.682 32.500 -0.008 0.000 1.149 250 K HN 0.767 nan 8.250 nan 0.000 0.444 251 K N 1.090 121.484 120.400 -0.011 0.000 3.096 251 K HA -0.265 4.055 4.320 0.001 0.000 0.266 251 K C 0.631 177.226 176.600 -0.009 0.000 1.043 251 K CA 0.671 56.952 56.287 -0.010 0.000 0.758 251 K CB -1.599 30.894 32.500 -0.012 0.000 1.260 251 K HN 1.125 nan 8.250 nan 0.000 0.481 252 G N -1.650 107.145 108.800 -0.008 0.000 2.199 252 G HA2 -0.304 3.657 3.960 0.001 0.000 0.254 252 G HA3 -0.304 3.657 3.960 0.001 0.000 0.254 252 G C 0.112 175.008 174.900 -0.007 0.000 0.982 252 G CA 0.099 45.195 45.100 -0.007 0.000 0.632 252 G HN 0.277 nan 8.290 nan 0.000 0.529 253 V N 1.444 121.353 119.914 -0.009 0.000 2.435 253 V HA 0.499 4.620 4.120 0.001 0.000 0.290 253 V C 0.264 176.350 176.094 -0.015 0.000 1.030 253 V CA -0.923 61.371 62.300 -0.010 0.000 0.881 253 V CB 1.697 33.514 31.823 -0.009 0.000 0.983 253 V HN 0.366 nan 8.190 nan 0.000 0.445 254 E N 2.956 123.146 120.200 -0.017 0.000 2.283 254 E HA 0.557 4.908 4.350 0.001 0.000 0.278 254 E C -1.004 175.572 176.600 -0.039 0.000 1.027 254 E CA -0.346 56.038 56.400 -0.027 0.000 0.843 254 E CB 1.446 31.131 29.700 -0.025 0.000 1.062 254 E HN 0.709 nan 8.360 nan 0.000 0.401 255 C N 2.234 121.500 119.300 -0.055 0.000 3.236 255 C HA 0.500 4.960 4.460 0.001 0.000 0.312 255 C C -0.494 174.420 174.990 -0.127 0.000 1.374 255 C CA -0.907 58.062 59.018 -0.082 0.000 1.455 255 C CB 0.839 28.545 27.740 -0.057 0.000 1.834 255 C HN 0.640 nan 8.230 nan 0.000 0.460 256 L N 1.733 122.831 121.223 -0.208 0.000 2.309 256 L HA 0.584 4.925 4.340 0.001 0.000 0.282 256 L C -0.155 176.597 176.870 -0.197 0.000 1.036 256 L CA -0.008 54.657 54.840 -0.291 0.000 0.806 256 L CB 1.246 42.909 42.059 -0.660 0.000 1.220 256 L HN 0.711 nan 8.230 nan 0.000 0.429 257 Q N 3.630 123.355 119.800 -0.126 0.000 2.333 257 Q HA 0.499 4.840 4.340 0.001 0.000 0.268 257 Q C -1.280 174.700 176.000 -0.034 0.000 1.007 257 Q CA -0.539 55.225 55.803 -0.065 0.000 0.810 257 Q CB 1.815 30.530 28.738 -0.038 0.000 1.264 257 Q HN 0.592 nan 8.270 nan 0.000 0.452 258 I N 4.162 124.723 120.570 -0.014 0.000 2.307 258 I HA 0.217 4.388 4.170 0.001 0.000 0.289 258 I C -0.291 175.810 176.117 -0.025 0.000 1.021 258 I CA -0.330 60.978 61.300 0.013 0.000 1.224 258 I CB 1.267 39.287 38.000 0.034 0.000 1.376 258 I HN 0.560 nan 8.210 nan 0.000 0.470 259 E N 5.214 125.396 120.200 -0.030 0.000 2.146 259 E HA 0.571 4.921 4.350 0.001 0.000 0.282 259 E C 0.050 176.629 176.600 -0.035 0.000 0.989 259 E CA -0.392 55.977 56.400 -0.052 0.000 0.799 259 E CB 1.925 31.596 29.700 -0.048 0.000 1.088 259 E HN 0.780 nan 8.360 nan 0.000 0.397 260 G N 1.675 110.455 108.800 -0.034 0.000 2.727 260 G HA2 0.538 4.498 3.960 0.001 0.000 0.289 260 G HA3 0.538 4.498 3.960 0.001 0.000 0.289 260 G C -0.912 173.997 174.900 0.015 0.000 1.418 260 G CA -0.401 44.699 45.100 0.000 0.000 0.818 260 G HN 0.333 nan 8.290 nan 0.000 0.486 261 T N 0.409 115.004 114.554 0.069 0.000 2.907 261 T HA 0.545 4.896 4.350 0.001 0.000 0.292 261 T C 0.097 174.848 174.700 0.085 0.000 1.043 261 T CA -0.425 61.711 62.100 0.060 0.000 1.003 261 T CB 1.534 70.447 68.868 0.074 0.000 1.084 261 T HN 0.379 nan 8.240 nan 0.000 0.483 262 L N 2.171 123.421 121.223 0.046 0.000 2.439 262 L HA 0.447 4.787 4.340 0.001 0.000 0.269 262 L C 0.389 177.348 176.870 0.149 0.000 1.179 262 L CA -0.127 54.759 54.840 0.077 0.000 0.828 262 L CB 0.552 42.581 42.059 -0.050 0.000 1.106 262 L HN 0.484 nan 8.230 nan 0.000 0.467 263 K N 3.556 124.088 120.400 0.220 0.000 2.565 263 K HA 0.247 4.568 4.320 0.001 0.000 0.249 263 K C -0.845 175.858 176.600 0.171 0.000 0.958 263 K CA -0.783 55.604 56.287 0.166 0.000 0.806 263 K CB 1.647 34.214 32.500 0.111 0.000 1.194 263 K HN 0.420 nan 8.250 nan 0.000 0.434 264 K N 1.921 122.377 120.400 0.093 0.000 2.355 264 K HA 0.131 4.452 4.320 0.001 0.000 0.270 264 K C -1.064 175.429 176.600 -0.178 0.000 1.003 264 K CA 0.194 56.362 56.287 -0.197 0.000 0.957 264 K CB 0.843 33.217 32.500 -0.209 0.000 0.939 264 K HN 0.492 nan 8.250 nan 0.000 0.482 265 S N 4.474 120.005 115.700 -0.282 0.000 2.550 265 S HA 0.214 4.684 4.470 0.001 0.000 0.274 265 S C -0.925 173.500 174.600 -0.292 0.000 1.110 265 S CA -0.825 57.247 58.200 -0.213 0.000 1.013 265 S CB 0.283 63.406 63.200 -0.128 0.000 1.152 265 S HN 0.593 nan 8.310 nan 0.000 0.450 266 L N 3.615 124.641 121.223 -0.328 0.000 2.525 266 L HA 0.270 4.611 4.340 0.001 0.000 0.278 266 L C -0.069 176.569 176.870 -0.386 0.000 1.218 266 L CA 0.422 54.989 54.840 -0.453 0.000 0.878 266 L CB 0.246 41.963 42.059 -0.570 0.000 1.127 266 L HN 0.680 nan 8.230 nan 0.000 0.492 267 D N 1.776 121.900 120.400 -0.460 0.000 2.323 267 D HA 0.220 4.860 4.640 0.001 0.000 0.242 267 D C 0.037 176.154 176.300 -0.304 0.000 1.347 267 D CA -0.410 53.449 54.000 -0.235 0.000 0.988 267 D CB 0.628 41.347 40.800 -0.136 0.000 1.314 267 D HN 0.202 nan 8.370 nan 0.000 0.564 268 F N 2.444 122.361 119.950 -0.055 0.000 2.748 268 F HA 0.117 4.645 4.527 0.001 0.000 0.299 268 F C 1.801 177.554 175.800 -0.080 0.000 1.154 268 F CA -0.055 57.912 58.000 -0.055 0.000 1.446 268 F CB -0.071 38.907 39.000 -0.037 0.000 1.112 268 F HN 0.175 nan 8.300 nan 0.000 0.584 269 K N 0.394 120.807 120.400 0.022 0.000 1.939 269 K HA -0.310 4.011 4.320 0.001 0.000 0.165 269 K C 0.682 177.127 176.600 -0.259 0.000 1.508 269 K CA 1.634 57.778 56.287 -0.238 0.000 0.525 269 K CB -1.596 30.762 32.500 -0.237 0.000 0.615 269 K HN 0.373 nan 8.250 nan 0.000 0.888 270 N N 2.889 121.423 118.700 -0.276 0.000 2.471 270 N HA -0.030 4.711 4.740 0.001 0.000 0.205 270 N C -0.252 175.231 175.510 -0.045 0.000 1.251 270 N CA 1.079 54.022 53.050 -0.177 0.000 0.843 270 N CB -0.379 37.995 38.487 -0.189 0.000 1.044 270 N HN 0.544 nan 8.380 nan 0.000 0.461 271 D N 0.641 121.056 120.400 0.025 0.000 2.740 271 D HA -0.199 4.441 4.640 0.001 0.000 0.231 271 D C 1.141 177.488 176.300 0.078 0.000 1.194 271 D CA 0.696 54.761 54.000 0.110 0.000 0.673 271 D CB -1.176 39.681 40.800 0.095 0.000 0.995 271 D HN 0.675 nan 8.370 nan 0.000 0.411 272 I N -2.706 117.900 120.570 0.061 0.000 2.394 272 I HA -0.153 4.018 4.170 0.001 0.000 0.251 272 I C 1.308 177.471 176.117 0.077 0.000 1.136 272 I CA 1.013 62.347 61.300 0.057 0.000 1.425 272 I CB -0.219 37.810 38.000 0.049 0.000 1.079 272 I HN 0.049 nan 8.210 nan 0.000 0.425 273 N N 1.800 120.562 118.700 0.103 0.000 2.270 273 N HA 0.233 4.974 4.740 0.001 0.000 0.198 273 N C 0.744 176.324 175.510 0.117 0.000 1.117 273 N CA 0.797 53.912 53.050 0.107 0.000 0.845 273 N CB 0.749 39.307 38.487 0.119 0.000 0.980 273 N HN 0.480 nan 8.380 nan 0.000 0.486 274 A N 1.136 124.025 122.820 0.116 0.000 2.610 274 A HA -0.198 4.123 4.320 0.001 0.000 0.299 274 A C 1.029 178.692 177.584 0.132 0.000 1.487 274 A CA 0.787 52.888 52.037 0.106 0.000 0.743 274 A CB -1.369 17.680 19.000 0.082 0.000 1.070 274 A HN 0.238 nan 8.150 nan 0.000 0.439 275 E N -1.091 119.224 120.200 0.192 0.000 2.452 275 E HA 0.210 4.560 4.350 0.001 0.000 0.197 275 E C 2.186 178.829 176.600 0.073 0.000 1.022 275 E CA 0.869 57.424 56.400 0.259 0.000 0.890 275 E CB -0.244 29.727 29.700 0.451 0.000 0.918 275 E HN 0.983 nan 8.360 nan 0.000 0.496 276 A N 0.964 123.595 122.820 -0.314 0.000 1.845 276 A HA -0.237 4.084 4.320 0.001 0.000 0.215 276 A C 2.078 179.466 177.584 -0.327 0.000 1.195 276 A CA 1.970 53.465 52.037 -0.903 0.000 0.616 276 A CB -0.869 17.716 19.000 -0.692 0.000 0.832 276 A HN 0.277 nan 8.150 nan 0.000 0.443 277 H N 0.213 119.200 119.070 -0.137 0.000 2.387 277 H HA -0.077 4.480 4.556 0.001 0.000 0.299 277 H C 2.245 177.552 175.328 -0.034 0.000 1.099 277 H CA 1.950 57.997 56.048 -0.001 0.000 1.315 277 H CB -0.123 29.689 29.762 0.083 0.000 1.380 277 H HN 0.403 nan 8.280 nan 0.000 0.513 278 S N -0.824 114.849 115.700 -0.046 0.000 2.368 278 S HA -0.152 4.319 4.470 0.001 0.000 0.224 278 S C 1.784 176.315 174.600 -0.116 0.000 1.029 278 S CA 0.963 59.123 58.200 -0.066 0.000 0.988 278 S CB -0.573 62.662 63.200 0.057 0.000 0.838 278 S HN 0.685 nan 8.310 nan 0.000 0.462 279 W N 2.605 123.791 121.300 -0.191 0.000 2.335 279 W HA -0.097 4.563 4.660 0.001 0.000 0.311 279 W C 2.243 178.590 176.519 -0.287 0.000 1.213 279 W CA 1.452 58.711 57.345 -0.142 0.000 1.274 279 W CB -1.025 28.411 29.460 -0.040 0.000 1.148 279 W HN 0.260 nan 8.180 nan 0.000 0.498 280 G N 0.421 108.886 108.800 -0.558 0.000 2.459 280 G HA2 -0.291 3.669 3.960 0.001 0.000 0.217 280 G HA3 -0.291 3.669 3.960 0.001 0.000 0.217 280 G C 1.386 175.915 174.900 -0.617 0.000 1.183 280 G CA 1.607 45.977 45.100 -1.215 0.000 0.776 280 G HN 0.155 nan 8.290 nan 0.000 0.552 281 M N 0.610 119.960 119.600 -0.416 0.000 2.117 281 M HA 0.017 4.498 4.480 0.001 0.000 0.262 281 M C 2.319 178.514 176.300 -0.175 0.000 1.065 281 M CA 1.243 56.439 55.300 -0.174 0.000 1.114 281 M CB -1.061 31.411 32.600 -0.214 0.000 1.361 281 M HN 0.303 nan 8.290 nan 0.000 0.408 282 K N 0.219 120.461 120.400 -0.264 0.000 2.281 282 K HA -0.188 4.132 4.320 0.001 0.000 0.203 282 K C 0.993 177.413 176.600 -0.300 0.000 1.046 282 K CA 1.631 57.775 56.287 -0.238 0.000 0.938 282 K CB 0.062 32.425 32.500 -0.229 0.000 0.737 282 K HN 0.357 nan 8.250 nan 0.000 0.458 283 N N -1.622 116.814 118.700 -0.440 0.000 2.348 283 N HA 0.044 4.784 4.740 0.001 0.000 0.183 283 N C 0.024 175.294 175.510 -0.400 0.000 1.094 283 N CA 0.337 53.112 53.050 -0.459 0.000 0.885 283 N CB 0.503 38.564 38.487 -0.710 0.000 1.065 283 N HN 0.095 nan 8.380 nan 0.000 0.472 284 Y N 0.245 120.453 120.300 -0.153 0.000 2.641 284 Y HA 0.327 4.878 4.550 0.001 0.000 0.248 284 Y C 1.575 177.630 175.900 0.258 0.000 1.170 284 Y CA -0.473 57.694 58.100 0.112 0.000 1.201 284 Y CB 0.432 38.969 38.460 0.127 0.000 1.232 284 Y HN 0.061 nan 8.280 nan 0.000 0.537 285 E N 1.104 121.417 120.200 0.188 0.000 2.072 285 E HA -0.227 4.124 4.350 0.001 0.000 0.191 285 E C 1.972 178.638 176.600 0.111 0.000 0.985 285 E CA 1.254 57.742 56.400 0.147 0.000 0.801 285 E CB 0.205 29.940 29.700 0.058 0.000 0.750 285 E HN 0.603 nan 8.360 nan 0.000 0.452 286 E N -0.137 120.104 120.200 0.070 0.000 2.051 286 E HA -0.216 4.134 4.350 0.001 0.000 0.192 286 E C 1.852 178.486 176.600 0.057 0.000 0.991 286 E CA 1.341 57.761 56.400 0.034 0.000 0.799 286 E CB -0.374 29.327 29.700 0.001 0.000 0.748 286 E HN 0.411 nan 8.360 nan 0.000 0.449 287 W N 1.498 122.763 121.300 -0.058 0.000 2.318 287 W HA -0.269 4.391 4.660 0.000 0.000 0.313 287 W C 2.122 178.664 176.519 0.039 0.000 1.221 287 W CA 2.669 60.002 57.345 -0.021 0.000 1.266 287 W CB -0.626 28.823 29.460 -0.020 0.000 1.150 287 W HN 0.173 nan 8.180 nan 0.000 0.496 288 A N 0.866 123.620 122.820 -0.109 0.000 1.865 288 A HA -0.253 4.068 4.320 0.001 0.000 0.217 288 A C 2.017 179.404 177.584 -0.327 0.000 1.191 288 A CA 2.349 54.143 52.037 -0.405 0.000 0.623 288 A CB -0.953 18.057 19.000 0.017 0.000 0.826 288 A HN 0.402 nan 8.150 nan 0.000 0.444 289 K N -0.306 120.006 120.400 -0.147 0.000 2.044 289 K HA -0.165 4.156 4.320 0.001 0.000 0.210 289 K C 0.896 177.404 176.600 -0.153 0.000 1.049 289 K CA 1.514 57.732 56.287 -0.115 0.000 0.927 289 K CB -0.353 32.114 32.500 -0.056 0.000 0.713 289 K HN 0.395 nan 8.250 nan 0.000 0.443 290 D N 0.900 121.197 120.400 -0.172 0.000 2.358 290 D HA 0.011 4.651 4.640 0.001 0.000 0.241 290 D C 0.318 176.490 176.300 -0.214 0.000 1.094 290 D CA 0.515 54.422 54.000 -0.155 0.000 0.907 290 D CB -0.180 40.560 40.800 -0.100 0.000 0.893 290 D HN 0.148 nan 8.370 nan 0.000 0.528 291 L N 0.883 121.916 121.223 -0.317 0.000 2.417 291 L HA 0.134 4.475 4.340 0.001 0.000 0.268 291 L C 1.344 178.112 176.870 -0.170 0.000 1.158 291 L CA -0.422 54.233 54.840 -0.307 0.000 0.819 291 L CB 0.812 42.610 42.059 -0.436 0.000 1.112 291 L HN -0.026 nan 8.230 nan 0.000 0.458 292 T N -2.869 111.614 114.554 -0.119 0.000 2.828 292 T HA 0.064 4.415 4.350 0.001 0.000 0.290 292 T C 0.678 175.334 174.700 -0.072 0.000 1.019 292 T CA -0.818 61.237 62.100 -0.075 0.000 1.031 292 T CB 0.932 69.772 68.868 -0.047 0.000 1.001 292 T HN 0.498 nan 8.240 nan 0.000 0.531 293 D N 0.873 121.242 120.400 -0.052 0.000 2.263 293 D HA -0.048 4.592 4.640 0.001 0.000 0.208 293 D C 2.233 178.511 176.300 -0.036 0.000 0.971 293 D CA 0.924 54.898 54.000 -0.043 0.000 0.867 293 D CB -0.324 40.458 40.800 -0.031 0.000 0.929 293 D HN 0.568 nan 8.370 nan 0.000 0.492 294 S N 0.887 116.568 115.700 -0.032 0.000 2.348 294 S HA -0.174 4.296 4.470 0.001 0.000 0.221 294 S C 1.988 176.573 174.600 -0.024 0.000 1.033 294 S CA 0.958 59.145 58.200 -0.022 0.000 1.010 294 S CB -0.226 62.966 63.200 -0.014 0.000 0.891 294 S HN 0.346 nan 8.310 nan 0.000 0.442 295 Q N 0.687 120.467 119.800 -0.035 0.000 2.050 295 Q HA -0.071 4.269 4.340 0.001 0.000 0.202 295 Q C 2.427 178.394 176.000 -0.055 0.000 0.980 295 Q CA 1.207 56.986 55.803 -0.039 0.000 0.840 295 Q CB -0.205 28.500 28.738 -0.056 0.000 0.898 295 Q HN 0.403 nan 8.270 nan 0.000 0.424 296 R N 1.113 121.564 120.500 -0.081 0.000 2.083 296 R HA -0.207 4.133 4.340 0.001 0.000 0.237 296 R C 1.848 178.129 176.300 -0.033 0.000 1.137 296 R CA 1.835 57.888 56.100 -0.078 0.000 0.951 296 R CB 0.007 30.257 30.300 -0.083 0.000 0.851 296 R HN 0.316 nan 8.270 nan 0.000 0.434 297 E N -0.151 120.032 120.200 -0.028 0.000 2.047 297 E HA -0.174 4.176 4.350 0.001 0.000 0.191 297 E C 2.040 178.632 176.600 -0.015 0.000 0.987 297 E CA 1.091 57.477 56.400 -0.022 0.000 0.799 297 E CB -0.158 29.527 29.700 -0.025 0.000 0.752 297 E HN 0.490 nan 8.360 nan 0.000 0.449 298 A N 1.503 124.319 122.820 -0.007 0.000 1.883 298 A HA -0.177 4.144 4.320 0.001 0.000 0.217 298 A C 2.236 179.843 177.584 0.039 0.000 1.186 298 A CA 1.182 53.226 52.037 0.011 0.000 0.624 298 A CB -0.759 18.245 19.000 0.006 0.000 0.822 298 A HN 0.136 nan 8.150 nan 0.000 0.444 299 L N -0.466 120.773 121.223 0.028 0.000 2.131 299 L HA -0.185 4.156 4.340 0.001 0.000 0.210 299 L C 2.391 179.327 176.870 0.111 0.000 1.092 299 L CA 1.586 56.464 54.840 0.063 0.000 0.759 299 L CB -0.439 41.654 42.059 0.057 0.000 0.903 299 L HN 0.501 nan 8.230 nan 0.000 0.435 300 D N -0.046 120.388 120.400 0.057 0.000 2.162 300 D HA -0.110 4.530 4.640 0.001 0.000 0.203 300 D C 2.029 178.312 176.300 -0.029 0.000 0.967 300 D CA 1.254 55.277 54.000 0.038 0.000 0.840 300 D CB 0.260 41.064 40.800 0.006 0.000 0.972 300 D HN 0.279 nan 8.370 nan 0.000 0.482 301 G N -0.334 108.451 108.800 -0.026 0.000 2.404 301 G HA2 -0.307 3.654 3.960 0.001 0.000 0.215 301 G HA3 -0.307 3.654 3.960 0.001 0.000 0.215 301 G C 1.580 176.492 174.900 0.020 0.000 1.174 301 G CA 0.795 45.862 45.100 -0.056 0.000 0.780 301 G HN 0.322 nan 8.290 nan 0.000 0.537 302 Y N 2.050 122.346 120.300 -0.006 0.000 2.053 302 Y HA -0.158 4.392 4.550 0.001 0.000 0.277 302 Y C 2.997 178.998 175.900 0.168 0.000 1.159 302 Y CA 2.068 60.202 58.100 0.057 0.000 1.125 302 Y CB -0.571 37.880 38.460 -0.015 0.000 0.969 302 Y HN 0.249 nan 8.280 nan 0.000 0.492 303 A N 0.526 123.467 122.820 0.201 0.000 1.908 303 A HA -0.226 4.094 4.320 0.001 0.000 0.218 303 A C 2.417 180.098 177.584 0.161 0.000 1.181 303 A CA 1.914 54.043 52.037 0.153 0.000 0.627 303 A CB -0.897 18.215 19.000 0.187 0.000 0.818 303 A HN 0.581 nan 8.150 nan 0.000 0.445 304 R N -0.844 119.710 120.500 0.090 0.000 2.075 304 R HA -0.186 4.155 4.340 0.001 0.000 0.230 304 R C 2.166 178.509 176.300 0.072 0.000 1.140 304 R CA 2.158 58.291 56.100 0.056 0.000 0.928 304 R CB -0.129 29.991 30.300 -0.301 0.000 0.834 304 R HN 0.760 nan 8.270 nan 0.000 0.429 305 Q N -2.654 117.117 119.800 -0.047 0.000 2.142 305 Q HA 0.009 4.350 4.340 0.001 0.000 0.216 305 Q C 1.000 176.777 176.000 -0.372 0.000 0.708 305 Q CA 0.148 55.833 55.803 -0.196 0.000 0.879 305 Q CB -0.046 28.598 28.738 -0.157 0.000 1.261 305 Q HN 0.110 nan 8.270 nan 0.000 0.452 306 D N 2.044 122.319 120.400 -0.208 0.000 2.254 306 D HA -0.180 4.460 4.640 0.001 0.000 0.201 306 D C 1.783 177.960 176.300 -0.205 0.000 0.998 306 D CA 1.884 55.787 54.000 -0.161 0.000 0.885 306 D CB -0.580 40.200 40.800 -0.034 0.000 0.915 306 D HN 0.590 nan 8.370 nan 0.000 0.460 307 Y N 1.006 121.053 120.300 -0.422 0.000 2.193 307 Y HA -0.173 4.378 4.550 0.001 0.000 0.285 307 Y C 1.838 177.656 175.900 -0.137 0.000 1.166 307 Y CA 1.142 58.875 58.100 -0.613 0.000 1.181 307 Y CB -0.674 37.086 38.460 -1.168 0.000 0.976 307 Y HN -0.133 nan 8.280 nan 0.000 0.520 308 K N 0.496 120.486 120.400 -0.683 0.000 2.026 308 K HA -0.224 4.096 4.320 0.001 0.000 0.208 308 K C 2.187 178.737 176.600 -0.084 0.000 1.048 308 K CA 1.812 57.902 56.287 -0.328 0.000 0.929 308 K CB -0.290 31.940 32.500 -0.450 0.000 0.713 308 K HN 0.599 nan 8.250 nan 0.000 0.439 309 E N 1.265 121.404 120.200 -0.101 0.000 2.047 309 E HA -0.159 4.192 4.350 0.001 0.000 0.191 309 E C 2.052 178.711 176.600 0.098 0.000 0.987 309 E CA 0.861 57.256 56.400 -0.009 0.000 0.799 309 E CB 0.023 29.694 29.700 -0.050 0.000 0.752 309 E HN 0.228 nan 8.360 nan 0.000 0.449 310 I N 1.373 122.028 120.570 0.143 0.000 2.202 310 I HA -0.264 3.907 4.170 0.001 0.000 0.242 310 I C 2.283 178.618 176.117 0.363 0.000 1.091 310 I CA 0.788 62.266 61.300 0.297 0.000 1.368 310 I CB -0.409 37.843 38.000 0.420 0.000 1.058 310 I HN 0.178 nan 8.210 nan 0.000 0.410 311 N N 1.007 119.912 118.700 0.342 0.000 2.120 311 N HA -0.206 4.534 4.740 0.001 0.000 0.188 311 N C 1.653 177.277 175.510 0.190 0.000 1.024 311 N CA 1.511 54.737 53.050 0.292 0.000 0.852 311 N CB -0.646 38.025 38.487 0.306 0.000 1.003 311 N HN 0.351 nan 8.380 nan 0.000 0.424 312 N N 0.589 119.390 118.700 0.168 0.000 2.043 312 N HA -0.224 4.516 4.740 0.001 0.000 0.193 312 N C 1.823 177.418 175.510 0.142 0.000 1.037 312 N CA 1.206 54.331 53.050 0.126 0.000 0.851 312 N CB -0.549 38.000 38.487 0.104 0.000 1.027 312 N HN 0.246 nan 8.380 nan 0.000 0.422 313 Y N 0.835 121.167 120.300 0.054 0.000 2.102 313 Y HA -0.197 4.353 4.550 0.001 0.000 0.280 313 Y C 1.943 177.865 175.900 0.036 0.000 1.178 313 Y CA 1.845 59.971 58.100 0.044 0.000 1.146 313 Y CB -0.535 37.959 38.460 0.056 0.000 0.968 313 Y HN 0.174 nan 8.280 nan 0.000 0.504 314 L N -0.565 120.657 121.223 -0.002 0.000 2.072 314 L HA -0.160 4.181 4.340 0.001 0.000 0.205 314 L C 2.604 179.408 176.870 -0.109 0.000 1.079 314 L CA 1.515 56.278 54.840 -0.128 0.000 0.752 314 L CB -0.466 41.577 42.059 -0.026 0.000 0.906 314 L HN 0.096 nan 8.230 nan 0.000 0.436 315 R N -0.195 120.285 120.500 -0.033 0.000 2.119 315 R HA -0.013 4.328 4.340 0.001 0.000 0.222 315 R C 1.498 177.774 176.300 -0.040 0.000 1.088 315 R CA 1.093 57.174 56.100 -0.031 0.000 0.984 315 R CB 0.003 30.310 30.300 0.011 0.000 0.884 315 R HN 0.452 nan 8.270 nan 0.000 0.447 316 N N -0.445 118.236 118.700 -0.033 0.000 2.317 316 N HA 0.001 4.741 4.740 0.001 0.000 0.199 316 N C 0.169 175.651 175.510 -0.047 0.000 1.145 316 N CA 0.265 53.299 53.050 -0.028 0.000 0.882 316 N CB 0.736 39.227 38.487 0.006 0.000 1.113 316 N HN 0.199 nan 8.380 nan 0.000 0.486 317 Q N 0.523 120.271 119.800 -0.088 0.000 2.268 317 Q HA 0.319 4.660 4.340 0.001 0.000 0.289 317 Q C 0.373 176.245 176.000 -0.213 0.000 0.893 317 Q CA -0.311 55.429 55.803 -0.106 0.000 1.057 317 Q CB 0.525 29.250 28.738 -0.021 0.000 1.173 317 Q HN 0.278 nan 8.270 nan 0.000 0.449 318 G N 0.975 109.666 108.800 -0.182 0.000 2.219 318 G HA2 -0.376 3.585 3.960 0.001 0.000 0.271 318 G HA3 -0.376 3.585 3.960 0.001 0.000 0.271 318 G C 0.875 175.604 174.900 -0.285 0.000 0.991 318 G CA 0.540 45.531 45.100 -0.182 0.000 0.685 318 G HN 0.841 nan 8.290 nan 0.000 0.531 319 G N -1.679 106.800 108.800 -0.536 0.000 2.233 319 G HA2 0.031 3.991 3.960 0.001 0.000 0.270 319 G HA3 0.031 3.991 3.960 0.001 0.000 0.270 319 G C 0.362 174.879 174.900 -0.638 0.000 1.011 319 G CA 1.604 46.227 45.100 -0.795 0.000 0.762 319 G HN 2.129 nan 8.290 nan 0.000 0.511 320 S N -1.793 113.628 115.700 -0.465 0.000 2.599 320 S HA 0.760 5.231 4.470 0.001 0.000 0.287 320 S C 0.877 175.609 174.600 0.220 0.000 1.105 320 S CA 0.903 59.102 58.200 -0.002 0.000 0.899 320 S CB 1.526 64.716 63.200 -0.017 0.000 1.100 320 S HN 2.137 nan 8.310 nan 0.000 0.482 321 G N 2.355 111.308 108.800 0.254 0.000 2.134 321 G HA2 -0.148 3.813 3.960 0.001 0.000 0.209 321 G HA3 -0.148 3.813 3.960 0.001 0.000 0.209 321 G C -0.329 174.676 174.900 0.174 0.000 0.993 321 G CA 0.076 45.296 45.100 0.200 0.000 0.669 321 G HN 0.826 nan 8.290 nan 0.000 0.519 322 N N 0.358 119.138 118.700 0.133 0.000 2.710 322 N HA 0.205 4.946 4.740 0.001 0.000 0.244 322 N C 1.231 176.682 175.510 -0.099 0.000 1.321 322 N CA -0.197 52.795 53.050 -0.095 0.000 0.758 322 N CB 0.767 38.990 38.487 -0.440 0.000 1.284 322 N HN 0.109 nan 8.380 nan 0.000 0.530 323 E N 1.528 121.712 120.200 -0.027 0.000 2.095 323 E HA -0.266 4.084 4.350 0.001 0.000 0.212 323 E C 1.130 177.706 176.600 -0.039 0.000 1.044 323 E CA 1.518 57.909 56.400 -0.014 0.000 0.857 323 E CB 0.210 29.906 29.700 -0.007 0.000 0.764 323 E HN 0.520 nan 8.360 nan 0.000 0.462 324 K N 0.569 120.931 120.400 -0.063 0.000 2.015 324 K HA -0.138 4.182 4.320 0.001 0.000 0.216 324 K C 2.520 179.072 176.600 -0.080 0.000 1.052 324 K CA 1.049 57.297 56.287 -0.065 0.000 0.937 324 K CB -0.958 31.498 32.500 -0.073 0.000 0.719 324 K HN 0.223 nan 8.250 nan 0.000 0.446 325 L N 1.222 122.348 121.223 -0.162 0.000 2.012 325 L HA -0.231 4.110 4.340 0.001 0.000 0.210 325 L C 2.081 178.917 176.870 -0.057 0.000 1.073 325 L CA 1.382 56.116 54.840 -0.177 0.000 0.748 325 L CB -0.722 41.053 42.059 -0.473 0.000 0.891 325 L HN 0.150 nan 8.230 nan 0.000 0.431 326 D N 0.396 120.773 120.400 -0.037 0.000 2.149 326 D HA -0.225 4.416 4.640 0.001 0.000 0.194 326 D C 2.164 178.508 176.300 0.072 0.000 1.001 326 D CA 1.657 55.711 54.000 0.090 0.000 0.849 326 D CB -0.128 40.733 40.800 0.102 0.000 0.939 326 D HN 0.379 nan 8.370 nan 0.000 0.449 327 A N 0.461 123.301 122.820 0.034 0.000 1.873 327 A HA -0.230 4.091 4.320 0.001 0.000 0.215 327 A C 2.164 179.771 177.584 0.038 0.000 1.186 327 A CA 1.882 53.938 52.037 0.032 0.000 0.616 327 A CB -0.769 18.238 19.000 0.012 0.000 0.823 327 A HN 0.287 nan 8.150 nan 0.000 0.442 328 Q N -0.312 119.507 119.800 0.032 0.000 2.084 328 Q HA -0.134 4.206 4.340 0.001 0.000 0.202 328 Q C 1.931 177.974 176.000 0.072 0.000 0.978 328 Q CA 1.725 57.552 55.803 0.040 0.000 0.844 328 Q CB -0.282 28.476 28.738 0.034 0.000 0.898 328 Q HN 0.690 nan 8.270 nan 0.000 0.426 329 I N 0.790 121.431 120.570 0.118 0.000 2.264 329 I HA -0.296 3.875 4.170 0.001 0.000 0.248 329 I C 2.594 178.809 176.117 0.164 0.000 1.111 329 I CA 1.367 62.786 61.300 0.199 0.000 1.382 329 I CB -0.341 37.817 38.000 0.265 0.000 1.060 329 I HN 0.272 nan 8.210 nan 0.000 0.418 330 K N 0.988 121.457 120.400 0.115 0.000 2.097 330 K HA -0.186 4.135 4.320 0.001 0.000 0.206 330 K C 1.899 178.545 176.600 0.077 0.000 1.049 330 K CA 1.412 57.755 56.287 0.093 0.000 0.933 330 K CB 0.008 32.550 32.500 0.070 0.000 0.717 330 K HN 0.306 nan 8.250 nan 0.000 0.442 331 N N 1.044 119.778 118.700 0.057 0.000 2.142 331 N HA -0.119 4.622 4.740 0.001 0.000 0.186 331 N C 1.976 177.509 175.510 0.038 0.000 1.023 331 N CA 1.272 54.346 53.050 0.040 0.000 0.852 331 N CB -0.184 38.315 38.487 0.021 0.000 0.998 331 N HN 0.234 nan 8.380 nan 0.000 0.424 332 I N 0.982 121.558 120.570 0.010 0.000 2.118 332 I HA -0.272 3.899 4.170 0.001 0.000 0.241 332 I C 2.184 178.304 176.117 0.005 0.000 1.070 332 I CA 1.073 62.328 61.300 -0.073 0.000 1.327 332 I CB -0.353 37.470 38.000 -0.296 0.000 1.034 332 I HN 0.030 nan 8.210 nan 0.000 0.405 333 S N 0.264 116.030 115.700 0.109 0.000 2.382 333 S HA -0.185 4.285 4.470 0.001 0.000 0.228 333 S C 1.605 176.284 174.600 0.131 0.000 1.027 333 S CA 1.350 59.654 58.200 0.173 0.000 0.991 333 S CB -0.336 62.986 63.200 0.202 0.000 0.823 333 S HN 0.430 nan 8.310 nan 0.000 0.469 334 D N 1.672 122.138 120.400 0.109 0.000 2.144 334 D HA -0.016 4.624 4.640 0.001 0.000 0.199 334 D C 2.159 178.548 176.300 0.147 0.000 0.984 334 D CA 1.159 55.223 54.000 0.106 0.000 0.834 334 D CB -0.387 40.460 40.800 0.079 0.000 0.955 334 D HN 0.388 nan 8.370 nan 0.000 0.465 335 A N 1.187 124.104 122.820 0.162 0.000 1.858 335 A HA -0.133 4.188 4.320 0.001 0.000 0.216 335 A C 2.405 180.249 177.584 0.433 0.000 1.190 335 A CA 0.921 53.127 52.037 0.282 0.000 0.617 335 A CB -0.924 18.217 19.000 0.234 0.000 0.827 335 A HN 0.204 nan 8.150 nan 0.000 0.443 336 L N -0.725 120.653 121.223 0.258 0.000 2.261 336 L HA -0.160 4.181 4.340 0.001 0.000 0.216 336 L C 2.513 179.451 176.870 0.114 0.000 1.114 336 L CA 0.969 55.895 54.840 0.144 0.000 0.777 336 L CB -0.528 41.581 42.059 0.084 0.000 0.910 336 L HN 0.540 nan 8.230 nan 0.000 0.440 337 G N -0.754 108.135 108.800 0.148 0.000 2.744 337 G HA2 -0.083 3.878 3.960 0.001 0.000 0.211 337 G HA3 -0.083 3.878 3.960 0.001 0.000 0.211 337 G C 1.559 176.539 174.900 0.132 0.000 1.146 337 G CA -0.174 44.995 45.100 0.115 0.000 0.787 337 G HN 0.253 nan 8.290 nan 0.000 0.534 338 K N -0.146 120.382 120.400 0.214 0.000 2.113 338 K HA -0.113 4.208 4.320 0.001 0.000 0.208 338 K C 1.077 177.781 176.600 0.174 0.000 1.047 338 K CA 0.981 57.406 56.287 0.230 0.000 0.928 338 K CB -0.002 32.717 32.500 0.365 0.000 0.716 338 K HN 0.200 nan 8.250 nan 0.000 0.446 339 K N 1.274 121.743 120.400 0.115 0.000 2.621 339 K HA 0.190 4.511 4.320 0.001 0.000 0.233 339 K C -2.735 173.870 176.600 0.010 0.000 0.972 339 K CA -2.132 54.151 56.287 -0.008 0.000 0.988 339 K CB 1.389 33.776 32.500 -0.187 0.000 1.187 339 K HN -0.201 nan 8.250 nan 0.000 0.471 340 P HA -0.049 nan 4.420 nan 0.000 0.268 340 P C 0.146 177.516 177.300 0.116 0.000 1.208 340 P CA -0.320 62.819 63.100 0.066 0.000 0.777 340 P CB 0.535 32.263 31.700 0.047 0.000 0.875 341 I N 4.579 125.245 120.570 0.159 0.000 2.845 341 I HA -0.087 4.083 4.170 0.001 0.000 0.290 341 I C -0.485 175.743 176.117 0.186 0.000 1.202 341 I CA -1.258 60.186 61.300 0.240 0.000 1.406 341 I CB -0.390 37.717 38.000 0.178 0.000 1.383 341 I HN 0.347 nan 8.210 nan 0.000 0.549 342 P HA -0.145 nan 4.420 nan 0.000 0.221 342 P C 0.074 177.467 177.300 0.154 0.000 1.145 342 P CA 1.346 64.529 63.100 0.138 0.000 0.795 342 P CB 0.445 32.205 31.700 0.100 0.000 0.775 343 E N -2.090 118.230 120.200 0.201 0.000 2.429 343 E HA 0.276 4.627 4.350 0.001 0.000 0.280 343 E C -1.057 175.580 176.600 0.062 0.000 1.068 343 E CA -1.099 55.372 56.400 0.119 0.000 0.837 343 E CB 0.063 29.841 29.700 0.130 0.000 1.357 343 E HN -0.293 nan 8.360 nan 0.000 0.455 344 N N 1.443 120.143 118.700 0.001 0.000 2.411 344 N HA 0.199 4.940 4.740 0.001 0.000 0.265 344 N C -0.151 175.295 175.510 -0.106 0.000 1.266 344 N CA 0.487 53.511 53.050 -0.043 0.000 0.889 344 N CB -0.050 38.404 38.487 -0.055 0.000 1.069 344 N HN 0.485 nan 8.380 nan 0.000 0.476 345 I N -2.248 118.251 120.570 -0.119 0.000 3.145 345 I HA 0.584 4.754 4.170 0.001 0.000 0.313 345 I C -0.561 175.452 176.117 -0.173 0.000 1.122 345 I CA -0.841 60.338 61.300 -0.202 0.000 0.987 345 I CB 2.425 40.252 38.000 -0.288 0.000 1.236 345 I HN 0.027 nan 8.210 nan 0.000 0.453 346 T N 3.254 117.693 114.554 -0.192 0.000 2.797 346 T HA 0.626 4.976 4.350 0.001 0.000 0.279 346 T C -0.213 174.332 174.700 -0.258 0.000 0.991 346 T CA -0.512 61.441 62.100 -0.244 0.000 0.979 346 T CB 1.668 70.394 68.868 -0.237 0.000 0.943 346 T HN 0.649 nan 8.240 nan 0.000 0.444 347 V N 1.147 120.843 119.914 -0.363 0.000 3.113 347 V HA 0.861 4.982 4.120 0.001 0.000 0.316 347 V C -1.709 174.085 176.094 -0.501 0.000 1.125 347 V CA -1.082 61.075 62.300 -0.239 0.000 1.026 347 V CB 1.508 33.278 31.823 -0.087 0.000 1.080 347 V HN 0.801 nan 8.190 nan 0.000 0.444 348 Y N 0.146 120.460 120.300 0.024 0.000 2.634 348 Y HA 0.891 5.442 4.550 0.001 0.000 0.340 348 Y C 0.105 176.021 175.900 0.028 0.000 1.058 348 Y CA -0.909 57.205 58.100 0.023 0.000 1.081 348 Y CB 2.241 40.755 38.460 0.091 0.000 1.295 348 Y HN 0.862 nan 8.280 nan 0.000 0.487 349 R N 0.786 121.375 120.500 0.150 0.000 2.647 349 R HA 0.248 4.589 4.340 0.001 0.000 0.260 349 R C -2.528 173.758 176.300 -0.023 0.000 1.154 349 R CA -0.594 55.553 56.100 0.078 0.000 1.029 349 R CB 0.892 31.210 30.300 0.030 0.000 1.262 349 R HN 0.732 nan 8.270 nan 0.000 0.437 350 W N 4.517 125.711 121.300 -0.177 0.000 2.331 350 W HA 0.408 5.069 4.660 0.001 0.000 0.306 350 W C -0.174 176.247 176.519 -0.164 0.000 1.162 350 W CA -0.178 57.068 57.345 -0.165 0.000 1.232 350 W CB 1.123 30.477 29.460 -0.177 0.000 1.235 350 W HN 0.355 nan 8.180 nan 0.000 0.479 351 C N 2.871 122.203 119.300 0.053 0.000 2.366 351 C HA 0.845 5.305 4.460 0.001 0.000 0.345 351 C C 1.054 176.108 174.990 0.108 0.000 1.209 351 C CA -0.770 58.310 59.018 0.103 0.000 2.050 351 C CB 0.634 28.485 27.740 0.185 0.000 2.359 351 C HN 0.837 nan 8.230 nan 0.000 0.527 352 G N 2.459 111.354 108.800 0.158 0.000 2.400 352 G HA2 0.426 4.387 3.960 0.001 0.000 0.301 352 G HA3 0.426 4.387 3.960 0.001 0.000 0.301 352 G C 0.827 175.838 174.900 0.185 0.000 1.154 352 G CA -0.492 44.697 45.100 0.149 0.000 0.852 352 G HN 0.683 nan 8.290 nan 0.000 0.511 353 M N 1.801 121.489 119.600 0.147 0.000 2.116 353 M HA -0.133 4.348 4.480 0.001 0.000 0.255 353 M C -0.220 176.278 176.300 0.330 0.000 1.075 353 M CA 1.816 57.245 55.300 0.215 0.000 1.087 353 M CB -1.947 30.754 32.600 0.167 0.000 1.340 353 M HN 0.314 nan 8.290 nan 0.000 0.402 354 P HA -0.150 nan 4.420 nan 0.000 0.220 354 P C 1.357 178.783 177.300 0.211 0.000 1.148 354 P CA 1.132 64.356 63.100 0.207 0.000 0.803 354 P CB -0.203 31.584 31.700 0.147 0.000 0.782 355 E N -1.284 119.063 120.200 0.246 0.000 2.265 355 E HA -0.144 4.207 4.350 0.001 0.000 0.196 355 E C 0.271 176.911 176.600 0.066 0.000 0.996 355 E CA 0.815 57.322 56.400 0.178 0.000 0.832 355 E CB -0.241 29.616 29.700 0.261 0.000 0.756 355 E HN 0.210 nan 8.360 nan 0.000 0.491 356 F N -0.625 119.424 119.950 0.165 0.000 2.855 356 F HA 0.357 4.884 4.527 0.001 0.000 0.317 356 F C 1.113 177.191 175.800 0.464 0.000 1.169 356 F CA 0.259 58.391 58.000 0.219 0.000 1.299 356 F CB 1.215 40.288 39.000 0.122 0.000 0.962 356 F HN 0.087 nan 8.300 nan 0.000 0.506 357 G N -0.645 108.355 108.800 0.332 0.000 2.168 357 G HA2 -0.339 3.621 3.960 0.001 0.000 0.263 357 G HA3 -0.339 3.621 3.960 0.001 0.000 0.263 357 G C -0.034 174.852 174.900 -0.025 0.000 0.977 357 G CA 0.039 45.211 45.100 0.121 0.000 0.659 357 G HN 0.360 nan 8.290 nan 0.000 0.533 358 Y N -0.149 120.287 120.300 0.228 0.000 2.568 358 Y HA 0.648 5.198 4.550 0.001 0.000 0.327 358 Y C 0.829 176.801 175.900 0.121 0.000 1.163 358 Y CA -0.946 57.257 58.100 0.172 0.000 1.219 358 Y CB 0.692 39.264 38.460 0.187 0.000 1.308 358 Y HN 0.045 nan 8.280 nan 0.000 0.503 359 Q N 1.115 121.076 119.800 0.269 0.000 2.293 359 Q HA 0.223 4.564 4.340 0.001 0.000 0.251 359 Q C 1.249 177.336 176.000 0.147 0.000 0.930 359 Q CA 0.004 55.905 55.803 0.163 0.000 0.893 359 Q CB 1.376 30.187 28.738 0.123 0.000 1.215 359 Q HN 0.803 nan 8.270 nan 0.000 0.425 360 I N 0.913 121.550 120.570 0.113 0.000 2.300 360 I HA -0.354 3.816 4.170 0.001 0.000 0.252 360 I C 1.742 177.900 176.117 0.070 0.000 1.119 360 I CA 1.927 63.283 61.300 0.092 0.000 1.384 360 I CB -0.216 37.831 38.000 0.079 0.000 1.062 360 I HN 0.522 nan 8.210 nan 0.000 0.426 361 S N -1.601 114.138 115.700 0.065 0.000 2.556 361 S HA 0.117 4.587 4.470 0.001 0.000 0.216 361 S C 0.326 174.951 174.600 0.041 0.000 0.970 361 S CA -0.583 57.644 58.200 0.045 0.000 0.912 361 S CB -0.232 62.992 63.200 0.039 0.000 0.790 361 S HN 0.168 nan 8.310 nan 0.000 0.504 362 D N 4.402 124.840 120.400 0.063 0.000 2.341 362 D HA 0.361 5.001 4.640 0.001 0.000 0.245 362 D C -2.071 174.224 176.300 -0.009 0.000 1.106 362 D CA -1.357 52.679 54.000 0.059 0.000 0.905 362 D CB 0.924 41.812 40.800 0.147 0.000 1.202 362 D HN 0.248 nan 8.370 nan 0.000 0.426 363 P HA 0.192 nan 4.420 nan 0.000 0.276 363 P C -0.039 177.152 177.300 -0.182 0.000 1.261 363 P CA -0.588 62.453 63.100 -0.098 0.000 0.800 363 P CB 1.060 32.719 31.700 -0.068 0.000 1.066 364 L N 1.906 122.948 121.223 -0.302 0.000 2.490 364 L HA 0.139 4.480 4.340 0.001 0.000 0.274 364 L C -1.159 175.550 176.870 -0.268 0.000 1.201 364 L CA -1.380 53.180 54.840 -0.467 0.000 0.869 364 L CB -0.387 41.186 42.059 -0.810 0.000 1.123 364 L HN 0.362 nan 8.230 nan 0.000 0.484 365 P HA 0.072 nan 4.420 nan 0.000 0.277 365 P C -0.563 176.805 177.300 0.113 0.000 1.276 365 P CA -0.579 62.547 63.100 0.042 0.000 0.788 365 P CB 0.573 32.399 31.700 0.211 0.000 1.114 366 S N -0.187 115.600 115.700 0.144 0.000 2.566 366 S HA -0.050 4.420 4.470 0.001 0.000 0.280 366 S C 1.263 175.987 174.600 0.206 0.000 1.343 366 S CA -0.569 57.718 58.200 0.144 0.000 1.036 366 S CB -0.098 63.162 63.200 0.100 0.000 0.866 366 S HN 0.446 nan 8.310 nan 0.000 0.526 367 L N 1.525 122.841 121.223 0.155 0.000 2.191 367 L HA 0.006 4.347 4.340 0.001 0.000 0.212 367 L C 2.292 179.185 176.870 0.039 0.000 1.103 367 L CA 1.836 56.674 54.840 -0.004 0.000 0.769 367 L CB -0.944 41.035 42.059 -0.133 0.000 0.908 367 L HN 0.962 nan 8.230 nan 0.000 0.438 368 K N -0.779 119.655 120.400 0.056 0.000 2.007 368 K HA -0.157 4.163 4.320 0.001 0.000 0.206 368 K C 1.727 178.373 176.600 0.077 0.000 1.047 368 K CA 1.546 57.856 56.287 0.038 0.000 0.937 368 K CB -0.161 32.352 32.500 0.021 0.000 0.718 368 K HN 0.344 nan 8.250 nan 0.000 0.438 369 D N 0.271 120.745 120.400 0.124 0.000 2.123 369 D HA -0.188 4.453 4.640 0.001 0.000 0.196 369 D C 1.766 178.186 176.300 0.201 0.000 0.992 369 D CA 1.005 55.092 54.000 0.145 0.000 0.833 369 D CB -0.240 40.672 40.800 0.188 0.000 0.954 369 D HN 0.171 nan 8.370 nan 0.000 0.455 370 F N 2.078 122.110 119.950 0.137 0.000 2.126 370 F HA -0.161 4.367 4.527 0.001 0.000 0.299 370 F C 2.255 178.153 175.800 0.163 0.000 1.096 370 F CA 1.403 59.540 58.000 0.227 0.000 1.255 370 F CB -0.066 39.051 39.000 0.195 0.000 0.997 370 F HN -0.069 nan 8.300 nan 0.000 0.479 371 E N -0.479 119.784 120.200 0.105 0.000 2.072 371 E HA -0.199 4.152 4.350 0.001 0.000 0.191 371 E C 2.092 178.644 176.600 -0.081 0.000 0.985 371 E CA 1.091 57.481 56.400 -0.017 0.000 0.801 371 E CB -0.256 29.434 29.700 -0.017 0.000 0.750 371 E HN 0.378 nan 8.360 nan 0.000 0.452 372 E N 0.930 121.093 120.200 -0.061 0.000 2.118 372 E HA -0.193 4.158 4.350 0.001 0.000 0.195 372 E C 2.003 178.493 176.600 -0.184 0.000 0.992 372 E CA 1.157 57.501 56.400 -0.093 0.000 0.804 372 E CB -0.021 29.644 29.700 -0.057 0.000 0.741 372 E HN 0.402 nan 8.360 nan 0.000 0.458 373 Q N -1.458 118.170 119.800 -0.287 0.000 2.123 373 Q HA -0.003 4.338 4.340 0.001 0.000 0.196 373 Q C 1.476 176.989 176.000 -0.811 0.000 0.958 373 Q CA 0.948 56.395 55.803 -0.594 0.000 0.841 373 Q CB 0.124 28.380 28.738 -0.803 0.000 0.915 373 Q HN 0.243 nan 8.270 nan 0.000 0.455 374 F N -0.729 119.043 119.950 -0.297 0.000 2.712 374 F HA 0.183 4.710 4.527 0.001 0.000 0.297 374 F C 0.372 176.034 175.800 -0.230 0.000 1.114 374 F CA -0.657 57.173 58.000 -0.282 0.000 1.305 374 F CB 0.302 39.068 39.000 -0.389 0.000 1.086 374 F HN -0.009 nan 8.300 nan 0.000 0.599 375 L N 2.219 123.398 121.223 -0.073 0.000 2.559 375 L HA 0.056 4.396 4.340 0.001 0.000 0.274 375 L C 1.037 177.835 176.870 -0.119 0.000 1.205 375 L CA 0.269 55.054 54.840 -0.093 0.000 0.907 375 L CB -0.660 41.349 42.059 -0.084 0.000 1.153 375 L HN 0.449 nan 8.230 nan 0.000 0.490 376 N N 0.564 119.148 118.700 -0.195 0.000 2.965 376 N HA -0.205 4.536 4.740 0.001 0.000 0.232 376 N C 0.070 175.514 175.510 -0.111 0.000 0.913 376 N CA 1.534 54.490 53.050 -0.157 0.000 0.981 376 N CB -1.233 37.243 38.487 -0.018 0.000 1.077 376 N HN 0.956 nan 8.380 nan 0.000 0.589 377 T N -1.590 112.881 114.554 -0.138 0.000 2.824 377 T HA 0.614 4.964 4.350 0.001 0.000 0.277 377 T C 0.591 175.252 174.700 -0.064 0.000 0.975 377 T CA -0.593 61.468 62.100 -0.065 0.000 0.966 377 T CB 1.194 70.031 68.868 -0.052 0.000 1.054 377 T HN 0.209 nan 8.240 nan 0.000 0.533 378 I N 1.036 121.581 120.570 -0.041 0.000 2.382 378 I HA 0.371 4.541 4.170 0.001 0.000 0.285 378 I C 0.111 176.114 176.117 -0.189 0.000 1.007 378 I CA -0.828 60.426 61.300 -0.076 0.000 1.142 378 I CB 1.581 39.570 38.000 -0.018 0.000 1.289 378 I HN 0.644 nan 8.210 nan 0.000 0.453 379 K N 6.305 126.467 120.400 -0.397 0.000 2.172 379 K HA 0.433 4.753 4.320 0.001 0.000 0.276 379 K C -0.503 175.774 176.600 -0.539 0.000 1.013 379 K CA -0.331 55.652 56.287 -0.506 0.000 0.913 379 K CB 1.167 33.227 32.500 -0.732 0.000 1.055 379 K HN 0.517 nan 8.250 nan 0.000 0.461 380 E N 1.684 121.683 120.200 -0.334 0.000 2.299 380 E HA 0.236 4.586 4.350 0.001 0.000 0.260 380 E C -1.406 175.078 176.600 -0.192 0.000 0.944 380 E CA -0.991 55.266 56.400 -0.238 0.000 0.815 380 E CB 1.697 31.303 29.700 -0.156 0.000 1.252 380 E HN 0.436 nan 8.360 nan 0.000 0.418 381 D N 0.285 120.606 120.400 -0.132 0.000 2.763 381 D HA 0.145 4.786 4.640 0.001 0.000 0.235 381 D C -0.234 176.009 176.300 -0.096 0.000 1.334 381 D CA -0.377 53.567 54.000 -0.093 0.000 0.950 381 D CB 1.154 41.926 40.800 -0.048 0.000 1.433 381 D HN 0.247 nan 8.370 nan 0.000 0.580 382 K N 1.453 121.795 120.400 -0.096 0.000 2.217 382 K HA 0.147 4.468 4.320 0.001 0.000 0.202 382 K C 1.321 177.823 176.600 -0.163 0.000 1.051 382 K CA 0.522 56.736 56.287 -0.121 0.000 0.952 382 K CB 0.204 32.640 32.500 -0.107 0.000 0.736 382 K HN 0.427 nan 8.250 nan 0.000 0.453 383 G N -0.056 108.682 108.800 -0.103 0.000 2.535 383 G HA2 0.156 4.117 3.960 0.001 0.000 0.282 383 G HA3 0.156 4.117 3.960 0.001 0.000 0.282 383 G C -0.899 173.894 174.900 -0.178 0.000 1.350 383 G CA -0.503 44.542 45.100 -0.090 0.000 1.039 383 G HN 0.030 nan 8.290 nan 0.000 0.509 384 Y N -0.615 119.765 120.300 0.133 0.000 2.313 384 Y HA 0.395 4.945 4.550 0.001 0.000 0.332 384 Y C 0.780 176.753 175.900 0.121 0.000 1.071 384 Y CA -0.390 57.763 58.100 0.089 0.000 1.169 384 Y CB 1.644 40.114 38.460 0.016 0.000 1.192 384 Y HN 0.327 nan 8.280 nan 0.000 0.487 385 M N 3.190 122.914 119.600 0.207 0.000 2.108 385 M HA 0.376 4.857 4.480 0.001 0.000 0.354 385 M C -0.929 175.456 176.300 0.143 0.000 1.229 385 M CA 0.006 55.401 55.300 0.159 0.000 1.081 385 M CB 0.316 32.992 32.600 0.126 0.000 1.606 385 M HN 0.596 nan 8.290 nan 0.000 0.467 386 S N 3.546 119.322 115.700 0.127 0.000 2.475 386 S HA 0.588 5.058 4.470 0.001 0.000 0.281 386 S C -0.052 174.586 174.600 0.064 0.000 1.198 386 S CA -0.683 57.570 58.200 0.089 0.000 1.063 386 S CB 1.071 64.305 63.200 0.056 0.000 0.972 386 S HN 0.803 nan 8.310 nan 0.000 0.486 387 T N -0.574 114.019 114.554 0.064 0.000 2.831 387 T HA 0.785 5.136 4.350 0.001 0.000 0.287 387 T C -0.518 174.245 174.700 0.106 0.000 1.070 387 T CA -0.847 61.296 62.100 0.071 0.000 1.010 387 T CB 1.806 70.698 68.868 0.040 0.000 1.264 387 T HN 0.421 nan 8.240 nan 0.000 0.532 388 S N -0.767 115.027 115.700 0.156 0.000 2.548 388 S HA 0.523 4.994 4.470 0.001 0.000 0.286 388 S C 0.635 175.379 174.600 0.240 0.000 1.098 388 S CA -0.976 57.343 58.200 0.198 0.000 0.930 388 S CB 1.125 64.458 63.200 0.222 0.000 1.070 388 S HN 0.715 nan 8.310 nan 0.000 0.480 389 L N 2.155 123.496 121.223 0.198 0.000 2.465 389 L HA 0.170 4.510 4.340 0.001 0.000 0.224 389 L C 1.100 178.121 176.870 0.251 0.000 1.145 389 L CA 0.464 55.407 54.840 0.170 0.000 0.834 389 L CB -0.020 42.010 42.059 -0.049 0.000 0.944 389 L HN 0.534 nan 8.230 nan 0.000 0.451 390 S N -0.867 114.954 115.700 0.202 0.000 2.454 390 S HA 0.221 4.692 4.470 0.001 0.000 0.306 390 S C 0.964 175.573 174.600 0.014 0.000 1.100 390 S CA -0.616 57.642 58.200 0.098 0.000 1.087 390 S CB 1.486 64.727 63.200 0.068 0.000 1.019 390 S HN 0.225 nan 8.310 nan 0.000 0.480 391 S N 2.676 118.143 115.700 -0.390 0.000 2.631 391 S HA 0.118 4.589 4.470 0.001 0.000 0.217 391 S C 0.479 175.100 174.600 0.035 0.000 0.958 391 S CA -0.323 57.543 58.200 -0.557 0.000 0.920 391 S CB -0.393 61.863 63.200 -1.573 0.000 0.776 391 S HN 0.851 nan 8.310 nan 0.000 0.517 392 E N 2.193 122.413 120.200 0.034 0.000 2.529 392 E HA -0.044 4.307 4.350 0.001 0.000 0.259 392 E C 0.040 176.688 176.600 0.080 0.000 0.966 392 E CA -0.233 56.206 56.400 0.065 0.000 0.937 392 E CB 0.434 30.146 29.700 0.022 0.000 0.923 392 E HN 0.373 nan 8.360 nan 0.000 0.468 393 R N 5.099 125.592 120.500 -0.012 0.000 2.248 393 R HA 0.229 4.569 4.340 0.001 0.000 0.328 393 R C -0.706 175.423 176.300 -0.285 0.000 1.067 393 R CA -0.240 55.633 56.100 -0.378 0.000 0.924 393 R CB 0.289 30.396 30.300 -0.321 0.000 1.013 393 R HN 0.477 nan 8.270 nan 0.000 0.454 394 L N 4.167 125.190 121.223 -0.333 0.000 2.334 394 L HA 0.426 4.767 4.340 0.001 0.000 0.276 394 L C 1.340 178.007 176.870 -0.339 0.000 1.014 394 L CA -0.773 53.917 54.840 -0.251 0.000 0.815 394 L CB 1.846 43.792 42.059 -0.188 0.000 1.268 394 L HN 0.802 nan 8.230 nan 0.000 0.428 395 A N 2.480 125.134 122.820 -0.277 0.000 1.958 395 A HA -0.266 4.054 4.320 0.001 0.000 0.221 395 A C 2.324 179.699 177.584 -0.348 0.000 1.178 395 A CA 2.268 54.154 52.037 -0.253 0.000 0.642 395 A CB -0.623 18.267 19.000 -0.183 0.000 0.816 395 A HN 0.953 nan 8.150 nan 0.000 0.453 396 A N -0.957 121.520 122.820 -0.571 0.000 1.997 396 A HA 0.023 4.344 4.320 0.001 0.000 0.221 396 A C 1.099 178.274 177.584 -0.683 0.000 1.172 396 A CA 1.736 53.319 52.037 -0.756 0.000 0.645 396 A CB -0.645 17.642 19.000 -1.189 0.000 0.813 396 A HN 1.162 nan 8.150 nan 0.000 0.454 397 F N -3.476 116.396 119.950 -0.130 0.000 2.608 397 F HA 0.468 4.995 4.527 0.001 0.000 0.383 397 F C 1.100 176.760 175.800 -0.233 0.000 1.371 397 F CA -1.066 56.870 58.000 -0.107 0.000 1.123 397 F CB -0.662 38.330 39.000 -0.014 0.000 1.207 397 F HN -0.040 nan 8.300 nan 0.000 0.512 398 G N 0.545 109.259 108.800 -0.143 0.000 2.708 398 G HA2 -0.011 3.949 3.960 0.001 0.000 0.210 398 G HA3 -0.011 3.949 3.960 0.001 0.000 0.210 398 G C 1.100 175.950 174.900 -0.083 0.000 1.141 398 G CA 1.044 45.979 45.100 -0.275 0.000 0.788 398 G HN 0.491 nan 8.290 nan 0.000 0.531 399 S N -0.589 115.131 115.700 0.033 0.000 2.578 399 S HA 0.361 4.832 4.470 0.001 0.000 0.231 399 S C 0.758 175.437 174.600 0.132 0.000 0.994 399 S CA -0.712 57.534 58.200 0.077 0.000 0.956 399 S CB 0.608 63.830 63.200 0.037 0.000 0.870 399 S HN 0.072 nan 8.310 nan 0.000 0.494 400 R N 2.105 122.747 120.500 0.237 0.000 2.734 400 R HA 0.262 4.602 4.340 0.001 0.000 0.266 400 R C 0.480 176.860 176.300 0.133 0.000 1.044 400 R CA 0.225 56.452 56.100 0.211 0.000 1.128 400 R CB 0.197 30.687 30.300 0.317 0.000 1.010 400 R HN 0.416 nan 8.270 nan 0.000 0.461 401 K N 0.988 121.361 120.400 -0.045 0.000 2.358 401 K HA 0.313 4.633 4.320 0.001 0.000 0.197 401 K C 0.225 176.612 176.600 -0.354 0.000 1.025 401 K CA 0.349 56.515 56.287 -0.201 0.000 1.104 401 K CB 0.542 32.872 32.500 -0.282 0.000 0.855 401 K HN 0.372 nan 8.250 nan 0.000 0.531 402 I N 1.953 122.325 120.570 -0.330 0.000 2.418 402 I HA 0.334 4.504 4.170 0.001 0.000 0.287 402 I C -0.727 175.124 176.117 -0.443 0.000 1.008 402 I CA -0.774 60.244 61.300 -0.470 0.000 1.104 402 I CB 1.766 39.374 38.000 -0.654 0.000 1.264 402 I HN -0.114 nan 8.210 nan 0.000 0.438 403 I N 6.742 126.990 120.570 -0.538 0.000 2.362 403 I HA 0.286 4.457 4.170 0.001 0.000 0.289 403 I C -0.639 175.251 176.117 -0.380 0.000 0.994 403 I CA -0.796 60.122 61.300 -0.636 0.000 1.158 403 I CB 1.962 39.347 38.000 -1.025 0.000 1.315 403 I HN 0.355 nan 8.210 nan 0.000 0.451 404 L N 7.522 128.600 121.223 -0.242 0.000 2.265 404 L HA 0.395 4.736 4.340 0.001 0.000 0.288 404 L C 0.038 176.815 176.870 -0.155 0.000 1.058 404 L CA 0.032 54.774 54.840 -0.164 0.000 0.809 404 L CB 0.633 42.626 42.059 -0.111 0.000 1.179 404 L HN 0.531 nan 8.230 nan 0.000 0.429 405 R N 4.901 125.294 120.500 -0.178 0.000 2.247 405 R HA 0.487 4.827 4.340 0.001 0.000 0.329 405 R C -1.468 174.635 176.300 -0.328 0.000 1.014 405 R CA -0.678 55.261 56.100 -0.269 0.000 0.907 405 R CB 0.598 30.857 30.300 -0.068 0.000 1.146 405 R HN 0.656 nan 8.270 nan 0.000 0.499 406 L N 3.189 124.167 121.223 -0.408 0.000 2.295 406 L HA 0.340 4.681 4.340 0.001 0.000 0.285 406 L C -0.806 175.906 176.870 -0.263 0.000 1.035 406 L CA -0.159 54.480 54.840 -0.335 0.000 0.806 406 L CB 1.752 43.615 42.059 -0.326 0.000 1.214 406 L HN 0.534 nan 8.230 nan 0.000 0.426 407 Q N 4.511 124.206 119.800 -0.176 0.000 2.349 407 Q HA 0.350 4.691 4.340 0.001 0.000 0.254 407 Q C -1.077 174.876 176.000 -0.079 0.000 0.980 407 Q CA -0.289 55.444 55.803 -0.117 0.000 0.924 407 Q CB 1.679 30.378 28.738 -0.065 0.000 1.209 407 Q HN 0.458 nan 8.270 nan 0.000 0.445 408 V N 6.406 126.273 119.914 -0.078 0.000 2.318 408 V HA 0.266 4.387 4.120 0.001 0.000 0.271 408 V C -2.135 173.947 176.094 -0.020 0.000 1.030 408 V CA -1.843 60.435 62.300 -0.037 0.000 0.844 408 V CB 1.242 33.046 31.823 -0.032 0.000 1.015 408 V HN 0.532 nan 8.190 nan 0.000 0.460 409 P HA 0.129 nan 4.420 nan 0.000 0.272 409 P C -0.245 177.066 177.300 0.018 0.000 1.223 409 P CA -0.523 62.578 63.100 0.002 0.000 0.784 409 P CB 0.598 32.301 31.700 0.005 0.000 0.923 410 K N 1.672 122.084 120.400 0.020 0.000 2.524 410 K HA 0.166 4.487 4.320 0.001 0.000 0.279 410 K C 1.049 177.671 176.600 0.037 0.000 0.993 410 K CA 1.154 57.465 56.287 0.040 0.000 1.030 410 K CB -0.782 31.736 32.500 0.031 0.000 0.891 410 K HN 0.780 nan 8.250 nan 0.000 0.488 411 G N 2.038 110.868 108.800 0.050 0.000 2.176 411 G HA2 -0.235 3.726 3.960 0.001 0.000 0.232 411 G HA3 -0.235 3.726 3.960 0.001 0.000 0.232 411 G C -0.095 174.831 174.900 0.043 0.000 0.986 411 G CA 0.165 45.290 45.100 0.041 0.000 0.643 411 G HN 0.639 nan 8.290 nan 0.000 0.522 412 S N 0.819 116.547 115.700 0.047 0.000 2.579 412 S HA 0.465 4.935 4.470 0.001 0.000 0.275 412 S C 0.669 175.297 174.600 0.047 0.000 1.345 412 S CA 0.602 58.828 58.200 0.043 0.000 1.031 412 S CB 1.066 64.290 63.200 0.040 0.000 0.892 412 S HN 0.436 nan 8.310 nan 0.000 0.529 413 T N 2.894 117.473 114.554 0.041 0.000 2.782 413 T HA 0.584 4.935 4.350 0.001 0.000 0.298 413 T C 0.549 175.268 174.700 0.032 0.000 0.944 413 T CA -0.191 61.935 62.100 0.042 0.000 1.001 413 T CB 0.208 69.104 68.868 0.046 0.000 0.932 413 T HN 0.826 nan 8.240 nan 0.000 0.524 414 G N 1.202 110.006 108.800 0.006 0.000 2.428 414 G HA2 0.736 4.696 3.960 0.001 0.000 0.304 414 G HA3 0.736 4.696 3.960 0.001 0.000 0.304 414 G C -2.065 172.718 174.900 -0.194 0.000 1.303 414 G CA -0.244 44.822 45.100 -0.057 0.000 0.825 414 G HN 0.830 nan 8.290 nan 0.000 0.484 415 A N -1.488 121.102 122.820 -0.382 0.000 2.608 415 A HA 0.615 4.935 4.320 0.001 0.000 0.292 415 A C -1.882 175.214 177.584 -0.814 0.000 1.066 415 A CA -0.590 50.902 52.037 -0.908 0.000 0.676 415 A CB 1.284 19.583 19.000 -1.168 0.000 1.277 415 A HN 1.854 nan 8.150 nan 0.000 0.413 416 Y N 2.776 122.246 120.300 -1.384 0.000 2.616 416 Y HA 0.345 4.895 4.550 0.001 0.000 0.350 416 Y C 1.005 176.735 175.900 -0.282 0.000 1.119 416 Y CA -0.763 56.959 58.100 -0.628 0.000 1.467 416 Y CB 0.596 38.734 38.460 -0.536 0.000 1.287 416 Y HN 0.658 nan 8.280 nan 0.000 0.504 417 L N 3.088 124.086 121.223 -0.376 0.000 2.127 417 L HA -0.203 4.138 4.340 0.001 0.000 0.211 417 L C 2.037 178.789 176.870 -0.195 0.000 1.089 417 L CA 1.948 56.702 54.840 -0.144 0.000 0.757 417 L CB -0.680 41.333 42.059 -0.076 0.000 0.899 417 L HN 0.637 nan 8.230 nan 0.000 0.434 418 S N -0.355 114.968 115.700 -0.629 0.000 2.465 418 S HA -0.142 4.328 4.470 0.001 0.000 0.241 418 S C 2.052 176.579 174.600 -0.121 0.000 1.000 418 S CA 0.840 58.773 58.200 -0.446 0.000 0.964 418 S CB -0.540 62.251 63.200 -0.682 0.000 0.763 418 S HN 0.670 nan 8.310 nan 0.000 0.512 419 A N 1.885 124.689 122.820 -0.026 0.000 2.067 419 A HA 0.004 4.324 4.320 0.001 0.000 0.219 419 A C 1.963 179.659 177.584 0.188 0.000 1.158 419 A CA 1.034 53.217 52.037 0.243 0.000 0.661 419 A CB -0.761 18.529 19.000 0.484 0.000 0.801 419 A HN 0.722 nan 8.150 nan 0.000 0.452 420 I N -3.554 117.109 120.570 0.155 0.000 3.564 420 I HA 0.359 4.530 4.170 0.001 0.000 0.294 420 I C 1.183 177.349 176.117 0.082 0.000 1.289 420 I CA 0.270 61.624 61.300 0.089 0.000 1.325 420 I CB -1.042 37.002 38.000 0.074 0.000 1.039 420 I HN 0.349 nan 8.210 nan 0.000 0.474 421 G N 1.569 110.423 108.800 0.090 0.000 2.591 421 G HA2 -0.015 3.946 3.960 0.001 0.000 0.278 421 G HA3 -0.015 3.946 3.960 0.001 0.000 0.278 421 G C 0.596 175.543 174.900 0.079 0.000 1.293 421 G CA 0.233 45.380 45.100 0.077 0.000 0.930 421 G HN 1.581 nan 8.290 nan 0.000 0.562 422 G N -2.275 106.556 108.800 0.051 0.000 2.552 422 G HA2 0.010 3.970 3.960 0.001 0.000 0.265 422 G HA3 0.010 3.970 3.960 0.001 0.000 0.265 422 G C 0.716 175.640 174.900 0.040 0.000 1.234 422 G CA 0.974 46.114 45.100 0.066 0.000 0.944 422 G HN 1.632 nan 8.290 nan 0.000 0.568 423 F N 2.684 122.647 119.950 0.021 0.000 2.583 423 F HA 0.331 4.859 4.527 0.001 0.000 0.297 423 F C 2.510 178.326 175.800 0.027 0.000 1.131 423 F CA 0.987 59.001 58.000 0.024 0.000 1.467 423 F CB -1.008 38.011 39.000 0.032 0.000 1.097 423 F HN 0.810 nan 8.300 nan 0.000 0.586 424 A N -0.159 122.772 122.820 0.186 0.000 2.599 424 A HA 0.159 4.479 4.320 0.001 0.000 0.240 424 A C 1.041 178.662 177.584 0.062 0.000 1.109 424 A CA 0.608 52.710 52.037 0.108 0.000 0.798 424 A CB -0.192 18.849 19.000 0.067 0.000 1.050 424 A HN 0.263 nan 8.150 nan 0.000 0.518 425 S N -0.981 114.738 115.700 0.031 0.000 2.590 425 S HA 0.431 4.901 4.470 0.001 0.000 0.282 425 S C -0.344 174.258 174.600 0.004 0.000 1.136 425 S CA -0.544 57.667 58.200 0.020 0.000 1.030 425 S CB 0.320 63.533 63.200 0.022 0.000 1.195 425 S HN 0.649 nan 8.310 nan 0.000 0.506 426 E N 1.555 121.771 120.200 0.025 0.000 2.113 426 E HA 0.294 4.645 4.350 0.001 0.000 0.273 426 E C -0.675 175.984 176.600 0.098 0.000 0.924 426 E CA -0.311 56.115 56.400 0.044 0.000 0.764 426 E CB 1.147 30.869 29.700 0.036 0.000 1.104 426 E HN 0.617 nan 8.360 nan 0.000 0.406 427 K N 1.174 121.681 120.400 0.179 0.000 3.077 427 K HA -0.260 4.061 4.320 0.001 0.000 0.264 427 K C 0.084 176.851 176.600 0.278 0.000 1.008 427 K CA 0.793 57.293 56.287 0.355 0.000 0.740 427 K CB -0.877 31.761 32.500 0.231 0.000 1.273 427 K HN 0.522 nan 8.250 nan 0.000 0.477 428 E N 1.347 121.583 120.200 0.060 0.000 2.174 428 E HA 0.245 4.595 4.350 0.001 0.000 0.282 428 E C -0.414 176.193 176.600 0.010 0.000 0.992 428 E CA -0.713 55.704 56.400 0.029 0.000 0.803 428 E CB 0.697 30.384 29.700 -0.021 0.000 1.090 428 E HN 0.108 nan 8.360 nan 0.000 0.396 429 I N 6.084 126.704 120.570 0.083 0.000 2.359 429 I HA 0.165 4.335 4.170 0.001 0.000 0.284 429 I C -0.508 175.606 176.117 -0.004 0.000 1.018 429 I CA -0.784 60.539 61.300 0.038 0.000 1.173 429 I CB 0.867 38.910 38.000 0.071 0.000 1.326 429 I HN 0.559 nan 8.210 nan 0.000 0.462 430 L N 8.199 129.389 121.223 -0.055 0.000 2.260 430 L HA 0.419 4.759 4.340 0.001 0.000 0.289 430 L C -0.413 176.452 176.870 -0.009 0.000 1.057 430 L CA 0.026 54.855 54.840 -0.018 0.000 0.811 430 L CB 0.585 42.611 42.059 -0.055 0.000 1.184 430 L HN 0.354 nan 8.230 nan 0.000 0.429 431 L N 3.709 124.964 121.223 0.054 0.000 2.375 431 L HA 0.293 4.634 4.340 0.001 0.000 0.271 431 L C 0.271 177.230 176.870 0.148 0.000 1.107 431 L CA -0.676 54.206 54.840 0.070 0.000 0.806 431 L CB 0.968 43.069 42.059 0.071 0.000 1.146 431 L HN 0.599 nan 8.230 nan 0.000 0.447 432 D N 1.925 122.404 120.400 0.132 0.000 2.378 432 D HA 0.045 4.686 4.640 0.001 0.000 0.238 432 D C -0.080 176.250 176.300 0.049 0.000 1.180 432 D CA -0.185 53.934 54.000 0.198 0.000 0.895 432 D CB 0.754 41.628 40.800 0.123 0.000 1.192 432 D HN 0.406 nan 8.370 nan 0.000 0.438 433 K N 1.187 121.458 120.400 -0.215 0.000 2.285 433 K HA 0.049 4.369 4.320 0.001 0.000 0.255 433 K C -0.252 176.233 176.600 -0.193 0.000 1.000 433 K CA -0.207 55.800 56.287 -0.468 0.000 0.887 433 K CB 0.237 32.233 32.500 -0.839 0.000 0.997 433 K HN 0.388 nan 8.250 nan 0.000 0.510 434 D N -0.024 120.271 120.400 -0.175 0.000 2.746 434 D HA -0.152 4.488 4.640 0.001 0.000 0.236 434 D C -0.475 175.786 176.300 -0.066 0.000 1.129 434 D CA 1.427 55.364 54.000 -0.106 0.000 0.691 434 D CB -1.339 39.409 40.800 -0.086 0.000 1.077 434 D HN 0.708 nan 8.370 nan 0.000 0.432 435 S N -0.399 115.269 115.700 -0.054 0.000 2.617 435 S HA 0.621 5.091 4.470 0.001 0.000 0.269 435 S C 0.121 174.699 174.600 -0.037 0.000 1.292 435 S CA -0.288 57.906 58.200 -0.011 0.000 1.010 435 S CB 2.609 65.832 63.200 0.038 0.000 0.944 435 S HN 0.213 nan 8.310 nan 0.000 0.536 436 K N 1.096 121.492 120.400 -0.007 0.000 2.535 436 K HA 0.433 4.753 4.320 0.001 0.000 0.251 436 K C -1.830 174.799 176.600 0.049 0.000 0.942 436 K CA -0.644 55.608 56.287 -0.059 0.000 0.798 436 K CB 1.864 34.334 32.500 -0.049 0.000 1.267 436 K HN 0.797 nan 8.250 nan 0.000 0.434 437 Y N -1.395 118.907 120.300 0.003 0.000 2.581 437 Y HA 0.540 5.091 4.550 0.001 0.000 0.345 437 Y C -1.065 174.868 175.900 0.054 0.000 1.036 437 Y CA -1.385 56.731 58.100 0.027 0.000 1.042 437 Y CB 1.042 39.507 38.460 0.007 0.000 1.289 437 Y HN 0.606 nan 8.280 nan 0.000 0.471 438 H N 2.716 121.947 119.070 0.268 0.000 2.556 438 H HA 0.522 5.078 4.556 0.001 0.000 0.310 438 H C -0.878 174.569 175.328 0.198 0.000 1.057 438 H CA -0.705 55.438 56.048 0.159 0.000 1.264 438 H CB 0.562 30.366 29.762 0.070 0.000 1.404 438 H HN 0.789 nan 8.280 nan 0.000 0.462 439 I N 6.027 126.442 120.570 -0.259 0.000 2.505 439 I HA -0.065 4.105 4.170 0.001 0.000 0.287 439 I C 0.391 176.287 176.117 -0.369 0.000 1.104 439 I CA 0.219 61.425 61.300 -0.157 0.000 1.387 439 I CB 0.746 38.731 38.000 -0.025 0.000 1.404 439 I HN 0.785 nan 8.210 nan 0.000 0.528 440 D N 6.126 126.454 120.400 -0.119 0.000 2.197 440 D HA 0.030 4.670 4.640 0.001 0.000 0.212 440 D C 0.502 176.752 176.300 -0.084 0.000 0.963 440 D CA 0.997 54.970 54.000 -0.045 0.000 0.864 440 D CB 0.392 41.227 40.800 0.060 0.000 1.009 440 D HN 0.590 nan 8.370 nan 0.000 0.479 441 K N -0.528 119.848 120.400 -0.040 0.000 2.575 441 K HA 0.563 4.883 4.320 0.001 0.000 0.279 441 K C -1.598 174.996 176.600 -0.010 0.000 0.969 441 K CA -0.851 55.425 56.287 -0.018 0.000 0.868 441 K CB 2.297 34.834 32.500 0.062 0.000 1.457 441 K HN -0.234 nan 8.250 nan 0.000 0.426 442 V N 1.161 121.065 119.914 -0.016 0.000 2.588 442 V HA 0.602 4.723 4.120 0.001 0.000 0.304 442 V C -0.525 175.498 176.094 -0.119 0.000 1.042 442 V CA -0.349 61.917 62.300 -0.056 0.000 0.877 442 V CB 1.563 33.380 31.823 -0.010 0.000 0.996 442 V HN 1.065 nan 8.190 nan 0.000 0.425 443 T N 0.907 115.374 114.554 -0.145 0.000 2.865 443 T HA 0.731 5.082 4.350 0.001 0.000 0.294 443 T C -0.858 173.760 174.700 -0.137 0.000 1.119 443 T CA -0.941 61.087 62.100 -0.121 0.000 1.007 443 T CB 2.457 71.292 68.868 -0.054 0.000 1.225 443 T HN 0.589 nan 8.240 nan 0.000 0.515 444 E N -0.225 119.931 120.200 -0.073 0.000 2.212 444 E HA 0.700 5.050 4.350 0.001 0.000 0.270 444 E C -1.340 175.240 176.600 -0.033 0.000 0.956 444 E CA -1.224 55.171 56.400 -0.009 0.000 0.825 444 E CB 2.524 32.252 29.700 0.047 0.000 1.167 444 E HN 0.467 nan 8.360 nan 0.000 0.400 445 V N 2.980 122.859 119.914 -0.059 0.000 2.752 445 V HA 0.341 4.461 4.120 0.001 0.000 0.302 445 V C -1.593 174.469 176.094 -0.052 0.000 1.133 445 V CA -0.512 61.748 62.300 -0.067 0.000 0.919 445 V CB 1.504 33.232 31.823 -0.158 0.000 1.026 445 V HN 0.596 nan 8.190 nan 0.000 0.429 446 I N 7.687 128.255 120.570 -0.004 0.000 2.307 446 I HA 0.453 4.624 4.170 0.001 0.000 0.289 446 I C -0.362 175.784 176.117 0.047 0.000 1.021 446 I CA -0.240 61.067 61.300 0.011 0.000 1.224 446 I CB 1.237 39.252 38.000 0.025 0.000 1.376 446 I HN 0.436 nan 8.210 nan 0.000 0.470 447 I N 7.147 127.752 120.570 0.058 0.000 2.328 447 I HA 0.158 4.328 4.170 0.001 0.000 0.287 447 I C 0.561 176.747 176.117 0.115 0.000 1.012 447 I CA -0.715 60.656 61.300 0.119 0.000 1.195 447 I CB 0.944 39.050 38.000 0.176 0.000 1.350 447 I HN 0.613 nan 8.210 nan 0.000 0.464 448 K N 5.442 125.924 120.400 0.137 0.000 3.278 448 K HA -0.267 4.053 4.320 0.001 0.000 0.270 448 K C 0.825 177.464 176.600 0.065 0.000 0.955 448 K CA 0.696 57.046 56.287 0.106 0.000 0.723 448 K CB -1.141 31.415 32.500 0.093 0.000 1.382 448 K HN 1.199 nan 8.250 nan 0.000 0.461 449 G N -1.313 107.523 108.800 0.060 0.000 2.579 449 G HA2 -0.334 3.627 3.960 0.001 0.000 0.222 449 G HA3 -0.334 3.627 3.960 0.001 0.000 0.222 449 G C 0.137 175.047 174.900 0.017 0.000 1.201 449 G CA 0.029 45.150 45.100 0.035 0.000 0.710 449 G HN 0.511 nan 8.290 nan 0.000 0.516 450 V N 2.418 122.340 119.914 0.013 0.000 2.649 450 V HA 0.468 4.588 4.120 0.001 0.000 0.292 450 V C 0.837 176.909 176.094 -0.035 0.000 1.055 450 V CA 0.011 62.302 62.300 -0.015 0.000 1.023 450 V CB 1.656 33.470 31.823 -0.014 0.000 0.992 450 V HN 0.537 nan 8.190 nan 0.000 0.480 451 K N 4.412 124.764 120.400 -0.080 0.000 2.205 451 K HA 0.456 4.777 4.320 0.001 0.000 0.279 451 K C -0.552 175.920 176.600 -0.213 0.000 1.027 451 K CA -0.646 55.572 56.287 -0.115 0.000 0.932 451 K CB 0.519 32.950 32.500 -0.115 0.000 1.032 451 K HN 0.587 nan 8.250 nan 0.000 0.466 452 R N 2.418 122.793 120.500 -0.208 0.000 2.888 452 R HA 0.358 4.698 4.340 0.001 0.000 0.266 452 R C -1.127 175.044 176.300 -0.216 0.000 1.020 452 R CA -0.832 55.083 56.100 -0.308 0.000 0.963 452 R CB 0.479 30.609 30.300 -0.282 0.000 1.197 452 R HN 0.471 nan 8.270 nan 0.000 0.481 453 Y N -0.037 119.999 120.300 -0.441 0.000 2.334 453 Y HA 0.309 4.859 4.550 0.001 0.000 0.336 453 Y C 0.155 175.775 175.900 -0.467 0.000 0.960 453 Y CA -1.336 56.486 58.100 -0.463 0.000 1.164 453 Y CB 1.636 39.701 38.460 -0.658 0.000 1.155 453 Y HN 0.107 nan 8.280 nan 0.000 0.478 454 V N 5.533 125.301 119.914 -0.244 0.000 2.389 454 V HA 0.200 4.320 4.120 0.001 0.000 0.264 454 V C -0.073 175.916 176.094 -0.175 0.000 1.049 454 V CA -0.615 61.500 62.300 -0.307 0.000 0.932 454 V CB 0.884 32.514 31.823 -0.322 0.000 1.011 454 V HN 0.452 nan 8.190 nan 0.000 0.475 455 V N 5.322 125.142 119.914 -0.155 0.000 2.318 455 V HA 0.286 4.407 4.120 0.001 0.000 0.271 455 V C 0.143 176.191 176.094 -0.078 0.000 1.030 455 V CA -0.692 61.573 62.300 -0.058 0.000 0.844 455 V CB 1.105 32.934 31.823 0.011 0.000 1.015 455 V HN 0.762 nan 8.190 nan 0.000 0.460 456 D N 4.265 124.629 120.400 -0.059 0.000 2.351 456 D HA 0.644 5.284 4.640 0.001 0.000 0.251 456 D C 0.077 176.333 176.300 -0.073 0.000 1.137 456 D CA 0.434 54.391 54.000 -0.072 0.000 0.879 456 D CB 2.136 42.911 40.800 -0.040 0.000 1.181 456 D HN 0.707 nan 8.370 nan 0.000 0.448 457 A N 1.842 124.588 122.820 -0.123 0.000 2.606 457 A HA 0.609 4.929 4.320 0.001 0.000 0.293 457 A C -0.649 176.895 177.584 -0.066 0.000 1.082 457 A CA -0.690 51.294 52.037 -0.089 0.000 0.685 457 A CB 1.814 20.672 19.000 -0.237 0.000 1.284 457 A HN 0.336 nan 8.150 nan 0.000 0.408 458 T N 1.701 116.294 114.554 0.064 0.000 2.779 458 T HA 0.481 4.832 4.350 0.001 0.000 0.280 458 T C -0.313 174.456 174.700 0.116 0.000 0.987 458 T CA -0.249 61.891 62.100 0.067 0.000 0.966 458 T CB 0.876 69.803 68.868 0.098 0.000 0.933 458 T HN 0.663 nan 8.240 nan 0.000 0.442 459 L N 4.553 125.816 121.223 0.067 0.000 2.416 459 L HA 0.391 4.732 4.340 0.001 0.000 0.272 459 L C -0.642 176.282 176.870 0.090 0.000 1.161 459 L CA -0.017 54.887 54.840 0.108 0.000 0.845 459 L CB 0.117 42.211 42.059 0.058 0.000 1.119 459 L HN 0.558 nan 8.230 nan 0.000 0.464 460 L N 4.591 125.872 121.223 0.097 0.000 2.276 460 L HA 0.310 4.650 4.340 0.001 0.000 0.286 460 L C 0.432 177.326 176.870 0.040 0.000 1.061 460 L CA -0.265 54.609 54.840 0.058 0.000 0.807 460 L CB 1.117 43.205 42.059 0.048 0.000 1.177 460 L HN 0.631 nan 8.230 nan 0.000 0.429 461 T N 2.560 117.131 114.554 0.028 0.000 2.767 461 T HA 0.362 4.713 4.350 0.001 0.000 0.284 461 T C -0.003 174.707 174.700 0.017 0.000 0.973 461 T CA -0.527 61.587 62.100 0.024 0.000 0.996 461 T CB 0.510 69.391 68.868 0.022 0.000 0.927 461 T HN 0.552 nan 8.240 nan 0.000 0.456 462 N N 0.000 118.710 118.700 0.017 0.000 1.763 462 N HA 0.000 4.740 4.740 0.001 0.000 0.220 462 N CA 0.000 53.057 53.050 0.012 0.000 0.885 462 N CB 0.000 38.493 38.487 0.010 0.000 1.341 462 N HN 0.000 nan 8.380 nan 0.000 0.667