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 3jxf_1_A DATA FIRST_RESID 34 DATA SEQUENCE EEIGWSYTGA LNQKNWGKKY PTcNSPKQSP INIDEDLTQV NVNLKKLKFQ DATA SEQUENCE GWDKTSLENT FIHNTGKTVE INLTNDYRVS GGVSEMVFKA SKITFHWGKc DATA SEQUENCE NMSSDGSEHS LEGQKFPLEM QIYCFDADRF SSFEEAVKGK GKLRALSILF DATA SEQUENCE EVGTEENLDF KAIIDGVESV SRFGKQAALD PFILLNLLPN STDKYYIYNG DATA SEQUENCE SLTSPPcTDT VDWIVFKDTV SISESQLAVF cEVLTMQQSG YVMLMDYLQN DATA SEQUENCE NFREQQYKFS RQVFSSYT 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 34 E HA 0.000 nan 4.350 nan 0.000 0.291 34 E C 0.000 176.630 176.600 0.050 0.000 1.382 34 E CA 0.000 56.423 56.400 0.038 0.000 0.976 34 E CB 0.000 29.725 29.700 0.042 0.000 0.812 35 E N 2.083 122.330 120.200 0.078 0.000 2.283 35 E HA 0.375 4.735 4.350 0.016 0.000 0.278 35 E C -0.251 176.437 176.600 0.147 0.000 1.027 35 E CA -0.257 56.216 56.400 0.123 0.000 0.843 35 E CB 0.743 30.549 29.700 0.178 0.000 1.062 35 E HN 0.307 nan 8.360 nan 0.000 0.401 36 I N 3.312 123.970 120.570 0.146 0.000 2.618 36 I HA 0.209 4.389 4.170 0.016 0.000 0.284 36 I C 0.526 176.798 176.117 0.259 0.000 1.146 36 I CA 0.160 61.546 61.300 0.143 0.000 1.425 36 I CB 0.371 38.403 38.000 0.054 0.000 1.383 36 I HN 0.607 nan 8.210 nan 0.000 0.562 37 G N 8.340 117.232 108.800 0.154 0.000 2.441 37 G HA2 0.148 4.118 3.960 0.016 0.000 0.243 37 G HA3 0.148 4.118 3.960 0.016 0.000 0.243 37 G C -0.827 174.179 174.900 0.176 0.000 1.281 37 G CA -0.517 44.632 45.100 0.081 0.000 0.854 37 G HN 0.862 nan 8.290 nan 0.000 0.560 38 W N 0.451 121.754 121.300 0.005 0.000 3.029 38 W HA 0.799 5.472 4.660 0.021 0.000 0.339 38 W C -0.844 175.686 176.519 0.019 0.000 1.198 38 W CA -1.184 56.175 57.345 0.023 0.000 1.148 38 W CB 0.818 30.157 29.460 -0.200 0.000 1.451 38 W HN 0.489 nan 8.180 nan 0.000 0.564 39 S N -0.350 115.585 115.700 0.393 0.000 2.697 39 S HA 0.411 4.890 4.470 0.016 0.000 0.289 39 S C 0.053 174.906 174.600 0.422 0.000 1.149 39 S CA -0.444 57.866 58.200 0.183 0.000 0.850 39 S CB 1.903 65.154 63.200 0.085 0.000 1.151 39 S HN 0.467 nan 8.310 nan 0.000 0.491 40 Y N 1.473 121.979 120.300 0.344 0.000 2.231 40 Y HA 0.003 4.564 4.550 0.017 0.000 0.294 40 Y C 2.673 178.566 175.900 -0.012 0.000 1.120 40 Y CA 1.523 59.731 58.100 0.181 0.000 1.141 40 Y CB -0.068 38.410 38.460 0.031 0.000 1.022 40 Y HN 0.777 nan 8.280 nan 0.000 0.523 41 T N -4.202 110.433 114.554 0.136 0.000 3.058 41 T HA 0.413 4.773 4.350 0.016 0.000 0.278 41 T C 1.171 175.891 174.700 0.033 0.000 0.974 41 T CA 0.278 62.399 62.100 0.036 0.000 0.893 41 T CB -0.160 68.704 68.868 -0.007 0.000 1.138 41 T HN 0.192 nan 8.240 nan 0.000 0.529 42 G N 1.946 110.781 108.800 0.057 0.000 3.372 42 G HA2 0.607 4.576 3.960 0.016 0.000 0.178 42 G HA3 0.607 4.576 3.960 0.016 0.000 0.178 42 G C 0.282 175.213 174.900 0.052 0.000 1.817 42 G CA -0.264 44.858 45.100 0.036 0.000 0.996 42 G HN 0.679 nan 8.290 nan 0.000 0.559 43 A N -0.858 121.993 122.820 0.053 0.000 2.450 43 A HA 0.510 4.840 4.320 0.016 0.000 0.255 43 A C 0.517 178.184 177.584 0.139 0.000 1.096 43 A CA -0.192 51.888 52.037 0.070 0.000 0.778 43 A CB 0.145 19.174 19.000 0.048 0.000 1.031 43 A HN 1.610 nan 8.150 nan 0.000 0.494 44 L N 2.089 123.405 121.223 0.155 0.000 3.844 44 L HA -0.221 4.129 4.340 0.016 0.000 0.580 44 L C 0.270 177.343 176.870 0.338 0.000 1.156 44 L CA 0.939 55.929 54.840 0.250 0.000 0.848 44 L CB -1.827 40.417 42.059 0.309 0.000 1.283 44 L HN 1.098 nan 8.230 nan 0.000 0.803 45 N N 0.893 119.698 118.700 0.175 0.000 2.327 45 N HA 0.209 4.959 4.740 0.016 0.000 0.257 45 N C 0.954 176.315 175.510 -0.248 0.000 1.281 45 N CA 0.294 53.385 53.050 0.067 0.000 0.942 45 N CB 0.114 38.598 38.487 -0.006 0.000 1.199 45 N HN 0.600 nan 8.380 nan 0.000 0.532 46 Q N -1.046 118.377 119.800 -0.628 0.000 2.224 46 Q HA -0.091 4.259 4.340 0.016 0.000 0.203 46 Q C 0.724 176.232 176.000 -0.819 0.000 0.970 46 Q CA 0.845 55.710 55.803 -1.563 0.000 0.865 46 Q CB -0.191 27.741 28.738 -1.343 0.000 0.922 46 Q HN 0.425 nan 8.270 nan 0.000 0.445 47 K N 1.180 121.351 120.400 -0.381 0.000 2.209 47 K HA -0.064 4.266 4.320 0.016 0.000 0.204 47 K C 0.626 177.178 176.600 -0.079 0.000 1.048 47 K CA 1.167 57.347 56.287 -0.178 0.000 0.940 47 K CB -0.067 32.374 32.500 -0.099 0.000 0.729 47 K HN 0.480 nan 8.250 nan 0.000 0.451 48 N N -0.901 117.770 118.700 -0.048 0.000 2.203 48 N HA 0.003 4.753 4.740 0.016 0.000 0.207 48 N C 0.790 176.448 175.510 0.247 0.000 1.130 48 N CA -0.376 52.727 53.050 0.089 0.000 0.861 48 N CB 0.203 38.747 38.487 0.095 0.000 1.005 48 N HN 0.096 nan 8.380 nan 0.000 0.507 49 W N 1.357 122.706 121.300 0.081 0.000 2.338 49 W HA 0.039 4.710 4.660 0.017 0.000 0.304 49 W C 2.311 178.921 176.519 0.151 0.000 1.212 49 W CA 1.014 58.431 57.345 0.121 0.000 1.264 49 W CB -1.218 28.245 29.460 0.006 0.000 1.142 49 W HN 0.111 nan 8.180 nan 0.000 0.512 50 G N 0.265 109.264 108.800 0.332 0.000 2.499 50 G HA2 -0.281 3.689 3.960 0.016 0.000 0.221 50 G HA3 -0.281 3.689 3.960 0.016 0.000 0.221 50 G C 1.595 176.583 174.900 0.146 0.000 1.109 50 G CA 1.025 46.254 45.100 0.215 0.000 0.749 50 G HN 0.271 nan 8.290 nan 0.000 0.568 51 K N -0.122 120.361 120.400 0.138 0.000 2.148 51 K HA -0.017 4.313 4.320 0.016 0.000 0.204 51 K C 2.138 178.753 176.600 0.026 0.000 1.050 51 K CA 0.936 57.268 56.287 0.076 0.000 0.942 51 K CB 0.038 32.583 32.500 0.075 0.000 0.724 51 K HN 0.100 nan 8.250 nan 0.000 0.446 52 K N -0.527 119.877 120.400 0.008 0.000 2.365 52 K HA 0.095 4.425 4.320 0.016 0.000 0.195 52 K C -0.030 176.348 176.600 -0.371 0.000 1.079 52 K CA 0.626 56.785 56.287 -0.214 0.000 0.979 52 K CB 0.583 32.882 32.500 -0.336 0.000 0.929 52 K HN 0.084 nan 8.250 nan 0.000 0.523 53 Y N 1.069 121.381 120.300 0.021 0.000 2.805 53 Y HA 0.259 4.817 4.550 0.014 0.000 0.339 53 Y C -1.882 174.032 175.900 0.024 0.000 1.012 53 Y CA -2.326 55.766 58.100 -0.013 0.000 1.262 53 Y CB 1.479 39.883 38.460 -0.093 0.000 1.100 53 Y HN -0.047 nan 8.280 nan 0.000 0.559 54 P HA -0.149 nan 4.420 nan 0.000 0.218 54 P C 1.458 178.821 177.300 0.105 0.000 1.148 54 P CA 1.686 64.844 63.100 0.096 0.000 0.822 54 P CB 0.300 32.033 31.700 0.054 0.000 0.784 55 T N -1.497 113.120 114.554 0.105 0.000 2.849 55 T HA -0.155 4.204 4.350 0.016 0.000 0.270 55 T C 1.617 176.387 174.700 0.117 0.000 1.066 55 T CA 1.102 63.258 62.100 0.094 0.000 1.130 55 T CB -1.332 67.580 68.868 0.073 0.000 0.864 55 T HN 0.184 nan 8.240 nan 0.000 0.481 56 c N 2.200 120.888 118.600 0.146 0.000 2.422 56 c HA 0.015 4.594 4.570 0.016 0.000 0.286 56 c C 2.067 176.265 174.090 0.180 0.000 1.412 56 c CA 0.142 56.584 56.329 0.188 0.000 1.786 56 c CB -1.196 41.485 42.510 0.286 0.000 1.835 56 c HN 0.549 nan 8.230 nan 0.000 0.533 57 N N 0.902 119.690 118.700 0.148 0.000 2.270 57 N HA 0.024 4.774 4.740 0.016 0.000 0.198 57 N C 0.667 176.246 175.510 0.114 0.000 1.117 57 N CA 0.183 53.310 53.050 0.130 0.000 0.845 57 N CB 0.121 38.668 38.487 0.101 0.000 0.980 57 N HN 0.637 nan 8.380 nan 0.000 0.486 58 S N 0.946 116.717 115.700 0.119 0.000 2.608 58 S HA 0.304 4.784 4.470 0.016 0.000 0.261 58 S C -1.812 172.874 174.600 0.144 0.000 1.314 58 S CA -0.766 57.493 58.200 0.099 0.000 0.992 58 S CB 1.406 64.666 63.200 0.100 0.000 0.935 58 S HN -0.086 nan 8.310 nan 0.000 0.564 59 P HA 0.256 nan 4.420 nan 0.000 0.257 59 P C -0.335 177.174 177.300 0.348 0.000 1.281 59 P CA 0.357 63.575 63.100 0.197 0.000 0.826 59 P CB -0.112 31.533 31.700 -0.091 0.000 1.237 60 K N 0.017 120.569 120.400 0.253 0.000 3.135 60 K HA 0.207 4.537 4.320 0.016 0.000 0.210 60 K C 0.143 176.902 176.600 0.265 0.000 1.176 60 K CA -0.341 56.101 56.287 0.259 0.000 1.064 60 K CB 0.435 33.060 32.500 0.207 0.000 1.009 60 K HN 0.072 nan 8.250 nan 0.000 0.472 61 Q N 0.583 120.542 119.800 0.265 0.000 2.227 61 Q HA 0.330 4.679 4.340 0.016 0.000 0.245 61 Q C -0.119 176.014 176.000 0.223 0.000 0.926 61 Q CA -0.075 55.866 55.803 0.230 0.000 0.895 61 Q CB 1.932 30.787 28.738 0.194 0.000 1.230 61 Q HN 0.101 nan 8.270 nan 0.000 0.450 62 S N 2.177 118.003 115.700 0.209 0.000 2.664 62 S HA 0.689 5.169 4.470 0.016 0.000 0.304 62 S C -2.297 172.274 174.600 -0.047 0.000 1.099 62 S CA -1.155 57.103 58.200 0.096 0.000 1.003 62 S CB 1.755 65.022 63.200 0.111 0.000 1.092 62 S HN 0.444 nan 8.310 nan 0.000 0.525 63 P HA 0.591 nan 4.420 nan 0.000 0.284 63 P C -0.968 176.131 177.300 -0.335 0.000 1.287 63 P CA -0.702 62.071 63.100 -0.545 0.000 0.824 63 P CB 0.541 31.677 31.700 -0.941 0.000 1.180 64 I N -3.407 116.964 120.570 -0.332 0.000 3.145 64 I HA 0.612 4.791 4.170 0.016 0.000 0.313 64 I C -0.535 175.441 176.117 -0.235 0.000 1.122 64 I CA -1.372 59.746 61.300 -0.303 0.000 0.987 64 I CB 1.949 39.694 38.000 -0.426 0.000 1.236 64 I HN 0.077 nan 8.210 nan 0.000 0.453 65 N N 2.269 120.829 118.700 -0.234 0.000 2.514 65 N HA 0.503 5.253 4.740 0.016 0.000 0.277 65 N C -1.341 174.027 175.510 -0.236 0.000 1.126 65 N CA -0.179 52.757 53.050 -0.190 0.000 0.978 65 N CB 0.847 39.228 38.487 -0.175 0.000 1.106 65 N HN 0.636 nan 8.380 nan 0.000 0.461 66 I N 2.125 122.556 120.570 -0.231 0.000 2.382 66 I HA 0.249 4.429 4.170 0.016 0.000 0.286 66 I C -0.791 175.143 176.117 -0.305 0.000 1.002 66 I CA -0.803 60.288 61.300 -0.347 0.000 1.135 66 I CB 1.479 39.162 38.000 -0.530 0.000 1.288 66 I HN 0.379 nan 8.210 nan 0.000 0.448 67 D N 5.469 125.710 120.400 -0.264 0.000 2.303 67 D HA 0.098 4.748 4.640 0.016 0.000 0.236 67 D C 0.895 177.083 176.300 -0.187 0.000 1.068 67 D CA -0.272 53.620 54.000 -0.180 0.000 0.830 67 D CB 2.193 42.920 40.800 -0.122 0.000 1.109 67 D HN 0.521 nan 8.370 nan 0.000 0.496 68 E N 2.241 122.373 120.200 -0.113 0.000 2.086 68 E HA -0.269 4.091 4.350 0.016 0.000 0.200 68 E C 1.007 177.606 176.600 -0.001 0.000 1.012 68 E CA 2.014 58.411 56.400 -0.006 0.000 0.812 68 E CB 0.079 29.843 29.700 0.107 0.000 0.743 68 E HN 0.505 nan 8.360 nan 0.000 0.453 69 D N -0.356 120.036 120.400 -0.014 0.000 2.350 69 D HA -0.148 4.501 4.640 0.016 0.000 0.216 69 D C 1.545 177.827 176.300 -0.030 0.000 0.968 69 D CA 0.701 54.696 54.000 -0.010 0.000 0.894 69 D CB -0.276 40.518 40.800 -0.010 0.000 0.909 69 D HN 0.389 nan 8.370 nan 0.000 0.520 70 L N 0.278 121.463 121.223 -0.063 0.000 2.607 70 L HA 0.200 4.550 4.340 0.016 0.000 0.228 70 L C 0.893 177.704 176.870 -0.098 0.000 1.123 70 L CA -0.004 54.788 54.840 -0.080 0.000 0.890 70 L CB -0.108 41.890 42.059 -0.101 0.000 1.103 70 L HN 0.106 nan 8.230 nan 0.000 0.468 71 T N -3.069 111.436 114.554 -0.081 0.000 2.912 71 T HA 0.246 4.606 4.350 0.016 0.000 0.280 71 T C -0.208 174.473 174.700 -0.032 0.000 0.989 71 T CA -0.600 61.454 62.100 -0.077 0.000 0.995 71 T CB 1.970 70.828 68.868 -0.016 0.000 1.077 71 T HN 0.084 nan 8.240 nan 0.000 0.531 72 Q N 1.528 121.305 119.800 -0.037 0.000 2.368 72 Q HA 0.474 4.823 4.340 0.016 0.000 0.263 72 Q C -1.136 174.945 176.000 0.135 0.000 1.009 72 Q CA -0.828 54.994 55.803 0.032 0.000 0.818 72 Q CB 1.129 29.867 28.738 -0.001 0.000 1.239 72 Q HN 0.643 nan 8.270 nan 0.000 0.464 73 V N 4.687 124.671 119.914 0.116 0.000 2.599 73 V HA 0.030 4.159 4.120 0.016 0.000 0.300 73 V C 0.112 176.279 176.094 0.122 0.000 1.034 73 V CA 0.341 62.719 62.300 0.129 0.000 1.115 73 V CB 0.570 32.469 31.823 0.128 0.000 0.934 73 V HN 0.850 nan 8.190 nan 0.000 0.485 74 N N 2.915 121.689 118.700 0.123 0.000 2.576 74 N HA 0.321 5.071 4.740 0.016 0.000 0.269 74 N C 0.640 176.167 175.510 0.029 0.000 1.058 74 N CA -0.527 52.573 53.050 0.084 0.000 0.860 74 N CB 1.748 40.311 38.487 0.126 0.000 1.249 74 N HN 0.488 nan 8.380 nan 0.000 0.525 75 V N 1.069 120.967 119.914 -0.027 0.000 2.626 75 V HA -0.090 4.040 4.120 0.016 0.000 0.252 75 V C 1.374 177.462 176.094 -0.010 0.000 1.067 75 V CA 1.197 63.472 62.300 -0.042 0.000 1.081 75 V CB -0.473 31.255 31.823 -0.158 0.000 0.686 75 V HN 0.605 nan 8.190 nan 0.000 0.468 76 N N 0.898 119.586 118.700 -0.019 0.000 2.520 76 N HA 0.080 4.830 4.740 0.016 0.000 0.185 76 N C 0.621 176.125 175.510 -0.010 0.000 1.068 76 N CA 0.501 53.540 53.050 -0.019 0.000 0.911 76 N CB -0.716 37.752 38.487 -0.032 0.000 0.961 76 N HN 0.523 nan 8.380 nan 0.000 0.446 77 L N 1.352 122.577 121.223 0.004 0.000 2.525 77 L HA -0.001 4.349 4.340 0.016 0.000 0.278 77 L C 0.690 177.597 176.870 0.062 0.000 1.218 77 L CA 0.103 54.964 54.840 0.035 0.000 0.878 77 L CB 0.319 42.418 42.059 0.066 0.000 1.127 77 L HN -0.155 nan 8.230 nan 0.000 0.492 78 K N 4.143 124.578 120.400 0.059 0.000 2.312 78 K HA 0.146 4.476 4.320 0.016 0.000 0.287 78 K C -0.078 176.563 176.600 0.068 0.000 1.062 78 K CA -0.255 56.056 56.287 0.040 0.000 0.934 78 K CB 0.863 33.365 32.500 0.003 0.000 1.027 78 K HN 0.410 nan 8.250 nan 0.000 0.478 79 K N 2.332 122.768 120.400 0.059 0.000 2.518 79 K HA -0.072 4.258 4.320 0.016 0.000 0.276 79 K C -0.197 176.379 176.600 -0.041 0.000 0.974 79 K CA -0.417 55.911 56.287 0.068 0.000 0.986 79 K CB 0.384 32.910 32.500 0.044 0.000 0.901 79 K HN 0.200 nan 8.250 nan 0.000 0.497 80 L N 3.779 124.951 121.223 -0.085 0.000 2.410 80 L HA 0.123 4.472 4.340 0.016 0.000 0.273 80 L C -0.022 176.556 176.870 -0.488 0.000 1.152 80 L CA 0.682 55.301 54.840 -0.368 0.000 0.855 80 L CB 0.572 42.378 42.059 -0.421 0.000 1.129 80 L HN 0.483 nan 8.230 nan 0.000 0.463 81 K N 3.406 123.420 120.400 -0.644 0.000 2.450 81 K HA 0.547 4.877 4.320 0.016 0.000 0.257 81 K C -1.517 174.650 176.600 -0.722 0.000 0.953 81 K CA -0.162 55.829 56.287 -0.493 0.000 0.844 81 K CB 0.571 32.928 32.500 -0.238 0.000 1.103 81 K HN 0.183 nan 8.250 nan 0.000 0.429 82 F N 2.420 122.194 119.950 -0.293 0.000 2.436 82 F HA 0.402 4.939 4.527 0.016 0.000 0.340 82 F C 0.132 175.844 175.800 -0.146 0.000 1.113 82 F CA -0.540 57.166 58.000 -0.489 0.000 1.022 82 F CB 2.019 40.502 39.000 -0.862 0.000 1.128 82 F HN 0.405 nan 8.300 nan 0.000 0.466 83 Q N 1.708 121.638 119.800 0.217 0.000 2.339 83 Q HA 0.500 4.849 4.340 0.016 0.000 0.268 83 Q C 0.483 176.768 176.000 0.475 0.000 1.027 83 Q CA 0.044 56.013 55.803 0.276 0.000 0.759 83 Q CB 1.549 30.391 28.738 0.173 0.000 1.244 83 Q HN 1.018 nan 8.270 nan 0.000 0.464 84 G N 3.071 112.108 108.800 0.395 0.000 2.175 84 G HA2 -0.238 3.732 3.960 0.016 0.000 0.244 84 G HA3 -0.238 3.732 3.960 0.016 0.000 0.244 84 G C 0.029 175.246 174.900 0.527 0.000 0.982 84 G CA 0.215 45.534 45.100 0.366 0.000 0.641 84 G HN 0.696 nan 8.290 nan 0.000 0.527 85 W N 1.765 123.208 121.300 0.238 0.000 2.467 85 W HA 0.179 4.850 4.660 0.018 0.000 0.275 85 W C 2.111 178.651 176.519 0.036 0.000 1.239 85 W CA 1.289 58.701 57.345 0.112 0.000 1.266 85 W CB -0.151 29.285 29.460 -0.039 0.000 1.112 85 W HN 0.494 nan 8.180 nan 0.000 0.576 86 D N -0.253 120.302 120.400 0.257 0.000 2.349 86 D HA -0.062 4.588 4.640 0.016 0.000 0.224 86 D C 0.443 176.796 176.300 0.088 0.000 1.029 86 D CA 0.555 54.631 54.000 0.126 0.000 0.879 86 D CB -0.321 40.534 40.800 0.092 0.000 0.906 86 D HN -0.083 nan 8.370 nan 0.000 0.528 87 K N 0.875 121.344 120.400 0.115 0.000 2.154 87 K HA 0.227 4.557 4.320 0.016 0.000 0.264 87 K C 0.232 176.835 176.600 0.004 0.000 1.008 87 K CA -0.326 55.992 56.287 0.052 0.000 0.937 87 K CB 0.858 33.385 32.500 0.044 0.000 1.002 87 K HN -0.040 nan 8.250 nan 0.000 0.469 88 T N 1.679 116.205 114.554 -0.046 0.000 2.940 88 T HA -0.006 4.353 4.350 0.016 0.000 0.309 88 T C 0.541 175.134 174.700 -0.178 0.000 1.056 88 T CA -0.093 61.940 62.100 -0.112 0.000 1.137 88 T CB 0.200 69.015 68.868 -0.088 0.000 0.976 88 T HN 0.598 nan 8.240 nan 0.000 0.547 89 S N 3.740 119.231 115.700 -0.347 0.000 2.549 89 S HA 0.245 4.725 4.470 0.016 0.000 0.286 89 S C 0.339 174.797 174.600 -0.237 0.000 1.314 89 S CA -0.910 57.039 58.200 -0.417 0.000 1.062 89 S CB -0.055 62.544 63.200 -1.000 0.000 0.865 89 S HN 0.521 nan 8.310 nan 0.000 0.498 90 L N 2.004 123.121 121.223 -0.177 0.000 2.473 90 L HA 0.167 4.517 4.340 0.016 0.000 0.268 90 L C 2.045 178.873 176.870 -0.071 0.000 1.215 90 L CA -0.165 54.610 54.840 -0.108 0.000 0.823 90 L CB 0.126 42.131 42.059 -0.090 0.000 1.099 90 L HN 0.878 nan 8.230 nan 0.000 0.483 91 E N 1.134 121.306 120.200 -0.047 0.000 2.268 91 E HA -0.172 4.188 4.350 0.016 0.000 0.195 91 E C 0.800 177.383 176.600 -0.028 0.000 0.995 91 E CA 0.799 57.174 56.400 -0.042 0.000 0.836 91 E CB 0.165 29.849 29.700 -0.026 0.000 0.763 91 E HN 0.677 nan 8.360 nan 0.000 0.491 92 N N 0.174 118.900 118.700 0.044 0.000 2.378 92 N HA -0.013 4.737 4.740 0.016 0.000 0.243 92 N C -0.897 174.770 175.510 0.262 0.000 1.137 92 N CA -0.002 53.163 53.050 0.192 0.000 0.862 92 N CB 0.305 38.925 38.487 0.222 0.000 1.116 92 N HN -0.203 nan 8.380 nan 0.000 0.499 93 T N 1.486 116.089 114.554 0.082 0.000 2.729 93 T HA 0.302 4.662 4.350 0.016 0.000 0.296 93 T C -0.609 174.133 174.700 0.069 0.000 0.928 93 T CA -0.099 62.096 62.100 0.158 0.000 1.045 93 T CB -0.057 68.905 68.868 0.156 0.000 0.902 93 T HN 0.049 nan 8.240 nan 0.000 0.500 94 F N 2.405 122.419 119.950 0.105 0.000 2.458 94 F HA 0.600 5.138 4.527 0.018 0.000 0.330 94 F C 0.345 176.217 175.800 0.121 0.000 1.082 94 F CA -1.396 56.660 58.000 0.093 0.000 0.995 94 F CB 1.123 40.154 39.000 0.053 0.000 1.170 94 F HN 0.405 nan 8.300 nan 0.000 0.478 95 I N 2.575 123.295 120.570 0.248 0.000 2.577 95 I HA 0.381 4.561 4.170 0.016 0.000 0.305 95 I C -1.007 175.283 176.117 0.288 0.000 0.986 95 I CA -0.390 61.044 61.300 0.223 0.000 1.189 95 I CB 1.222 39.289 38.000 0.112 0.000 1.355 95 I HN 0.633 nan 8.210 nan 0.000 0.476 96 H N 6.003 125.150 119.070 0.129 0.000 2.966 96 H HA 0.219 4.783 4.556 0.012 0.000 0.347 96 H C -1.558 173.812 175.328 0.070 0.000 1.048 96 H CA -0.934 55.166 56.048 0.086 0.000 1.295 96 H CB 1.397 31.202 29.762 0.071 0.000 1.744 96 H HN 0.594 nan 8.280 nan 0.000 0.513 97 N N 3.345 121.908 118.700 -0.227 0.000 2.415 97 N HA -0.023 4.727 4.740 0.016 0.000 0.246 97 N C 0.850 175.986 175.510 -0.623 0.000 1.078 97 N CA 0.240 53.135 53.050 -0.259 0.000 0.942 97 N CB 1.208 39.648 38.487 -0.077 0.000 1.140 97 N HN 0.763 nan 8.380 nan 0.000 0.501 98 T N 0.378 114.634 114.554 -0.497 0.000 3.100 98 T HA 0.219 4.579 4.350 0.016 0.000 0.253 98 T C 1.286 175.851 174.700 -0.224 0.000 1.118 98 T CA 0.537 62.357 62.100 -0.467 0.000 1.058 98 T CB -0.170 68.580 68.868 -0.198 0.000 0.953 98 T HN 0.584 nan 8.240 nan 0.000 0.515 99 G N 1.487 110.263 108.800 -0.040 0.000 2.241 99 G HA2 -0.242 3.728 3.960 0.016 0.000 0.244 99 G HA3 -0.242 3.728 3.960 0.016 0.000 0.244 99 G C 1.004 175.978 174.900 0.124 0.000 0.998 99 G CA 0.349 45.606 45.100 0.261 0.000 0.621 99 G HN 0.478 nan 8.290 nan 0.000 0.519 100 K N -0.268 120.167 120.400 0.058 0.000 2.425 100 K HA 0.362 4.691 4.320 0.016 0.000 0.201 100 K C 0.786 177.459 176.600 0.121 0.000 1.128 100 K CA 1.176 57.507 56.287 0.072 0.000 1.000 100 K CB 1.147 33.667 32.500 0.033 0.000 0.961 100 K HN 0.544 nan 8.250 nan 0.000 0.555 101 T N -0.583 114.055 114.554 0.141 0.000 2.677 101 T HA 0.307 4.667 4.350 0.016 0.000 0.305 101 T C -1.889 172.995 174.700 0.307 0.000 1.569 101 T CA -0.590 61.642 62.100 0.219 0.000 0.984 101 T CB 1.052 70.001 68.868 0.135 0.000 1.629 101 T HN -0.143 nan 8.240 nan 0.000 0.494 102 V N 0.930 121.118 119.914 0.458 0.000 2.370 102 V HA 0.805 4.934 4.120 0.016 0.000 0.283 102 V C -0.197 176.114 176.094 0.361 0.000 1.023 102 V CA -0.629 61.863 62.300 0.320 0.000 0.857 102 V CB 1.184 33.162 31.823 0.258 0.000 0.985 102 V HN 0.916 nan 8.190 nan 0.000 0.443 103 E N 4.004 124.352 120.200 0.247 0.000 2.179 103 E HA 0.641 5.000 4.350 0.016 0.000 0.275 103 E C -1.243 175.514 176.600 0.261 0.000 0.945 103 E CA -0.917 55.633 56.400 0.251 0.000 0.792 103 E CB 1.990 31.808 29.700 0.196 0.000 1.125 103 E HN 0.831 nan 8.360 nan 0.000 0.397 104 I N 4.121 124.841 120.570 0.249 0.000 2.339 104 I HA 0.203 4.382 4.170 0.016 0.000 0.290 104 I C -0.289 175.949 176.117 0.202 0.000 0.994 104 I CA -0.670 60.769 61.300 0.232 0.000 1.191 104 I CB 1.178 39.309 38.000 0.219 0.000 1.343 104 I HN 0.357 nan 8.210 nan 0.000 0.458 105 N N 8.416 127.246 118.700 0.216 0.000 2.469 105 N HA 0.333 5.083 4.740 0.016 0.000 0.239 105 N C -0.510 175.124 175.510 0.206 0.000 1.053 105 N CA -0.352 52.808 53.050 0.183 0.000 0.937 105 N CB 1.300 39.881 38.487 0.157 0.000 1.163 105 N HN 0.413 nan 8.380 nan 0.000 0.509 106 L N 0.940 122.285 121.223 0.204 0.000 2.452 106 L HA 0.154 4.503 4.340 0.016 0.000 0.267 106 L C 1.495 178.461 176.870 0.160 0.000 1.188 106 L CA 0.209 55.194 54.840 0.241 0.000 0.821 106 L CB 0.566 42.814 42.059 0.314 0.000 1.102 106 L HN 0.445 nan 8.230 nan 0.000 0.470 107 T N -0.861 113.740 114.554 0.078 0.000 2.989 107 T HA 0.093 4.452 4.350 0.016 0.000 0.250 107 T C 0.582 175.189 174.700 -0.154 0.000 0.981 107 T CA -0.344 61.755 62.100 -0.001 0.000 0.980 107 T CB 0.137 69.018 68.868 0.022 0.000 1.133 107 T HN 0.495 nan 8.240 nan 0.000 0.489 108 N N 2.707 121.162 118.700 -0.408 0.000 2.340 108 N HA 0.108 4.858 4.740 0.016 0.000 0.236 108 N C -0.246 174.916 175.510 -0.581 0.000 1.296 108 N CA 0.072 52.709 53.050 -0.689 0.000 0.896 108 N CB 0.231 37.866 38.487 -1.419 0.000 1.127 108 N HN 0.038 nan 8.380 nan 0.000 0.442 109 D N 0.695 120.860 120.400 -0.392 0.000 2.608 109 D HA 0.042 4.692 4.640 0.016 0.000 0.224 109 D C -1.029 175.209 176.300 -0.103 0.000 1.123 109 D CA -0.184 53.710 54.000 -0.176 0.000 1.030 109 D CB -0.701 40.054 40.800 -0.076 0.000 1.093 109 D HN 0.279 nan 8.370 nan 0.000 0.497 110 Y N 1.934 122.244 120.300 0.017 0.000 2.404 110 Y HA 0.340 4.899 4.550 0.016 0.000 0.344 110 Y C 0.962 177.023 175.900 0.269 0.000 0.995 110 Y CA -0.447 57.681 58.100 0.046 0.000 1.201 110 Y CB 0.561 38.822 38.460 -0.332 0.000 1.151 110 Y HN -0.047 nan 8.280 nan 0.000 0.517 111 R N 1.958 122.802 120.500 0.574 0.000 2.664 111 R HA 0.824 5.174 4.340 0.016 0.000 0.286 111 R C -1.355 175.210 176.300 0.442 0.000 0.967 111 R CA -1.217 55.126 56.100 0.404 0.000 0.933 111 R CB 2.737 33.163 30.300 0.211 0.000 1.146 111 R HN 0.452 nan 8.270 nan 0.000 0.468 112 V N 1.203 121.284 119.914 0.279 0.000 2.932 112 V HA 0.686 4.816 4.120 0.016 0.000 0.307 112 V C -1.343 174.761 176.094 0.017 0.000 1.147 112 V CA -0.239 62.083 62.300 0.036 0.000 0.951 112 V CB 2.312 34.180 31.823 0.076 0.000 1.031 112 V HN 1.035 nan 8.190 nan 0.000 0.426 113 S N 3.779 119.383 115.700 -0.160 0.000 2.625 113 S HA 1.051 5.531 4.470 0.016 0.000 0.271 113 S C -0.248 174.235 174.600 -0.194 0.000 1.161 113 S CA 0.071 58.229 58.200 -0.071 0.000 0.820 113 S CB 1.465 64.649 63.200 -0.026 0.000 1.137 113 S HN 2.688 nan 8.310 nan 0.000 0.470 114 G N -0.759 107.974 108.800 -0.112 0.000 2.353 114 G HA2 0.507 4.476 3.960 0.016 0.000 0.615 114 G HA3 0.507 4.476 3.960 0.016 0.000 0.615 114 G C 0.527 175.362 174.900 -0.109 0.000 1.280 114 G CA 0.505 45.529 45.100 -0.126 0.000 1.000 114 G HN 2.672 nan 8.290 nan 0.000 0.516 115 G N -1.848 106.927 108.800 -0.041 0.000 2.588 115 G HA2 0.006 3.975 3.960 0.016 0.000 0.273 115 G HA3 0.006 3.975 3.960 0.016 0.000 0.273 115 G C 1.741 176.654 174.900 0.022 0.000 1.211 115 G CA 2.640 47.764 45.100 0.040 0.000 0.958 115 G HN 2.447 nan 8.290 nan 0.000 0.543 116 V N -0.935 118.971 119.914 -0.013 0.000 3.573 116 V HA 0.544 4.674 4.120 0.016 0.000 0.270 116 V C 0.839 176.922 176.094 -0.018 0.000 1.221 116 V CA 1.846 64.120 62.300 -0.044 0.000 1.163 116 V CB -0.399 31.389 31.823 -0.058 0.000 0.847 116 V HN 2.355 nan 8.190 nan 0.000 0.468 117 S N -1.027 114.676 115.700 0.006 0.000 2.595 117 S HA 0.372 4.852 4.470 0.016 0.000 0.270 117 S C -0.307 174.305 174.600 0.020 0.000 1.145 117 S CA -0.283 57.930 58.200 0.021 0.000 0.825 117 S CB 1.608 64.842 63.200 0.056 0.000 1.107 117 S HN 0.279 nan 8.310 nan 0.000 0.461 118 E N 0.852 121.056 120.200 0.007 0.000 2.476 118 E HA 0.160 4.520 4.350 0.016 0.000 0.196 118 E C 0.283 176.876 176.600 -0.012 0.000 1.029 118 E CA -0.221 56.174 56.400 -0.007 0.000 0.896 118 E CB 0.378 30.067 29.700 -0.018 0.000 1.012 118 E HN 0.628 nan 8.360 nan 0.000 0.475 119 M N 2.033 121.630 119.600 -0.006 0.000 2.252 119 M HA 0.026 4.516 4.480 0.016 0.000 0.348 119 M C -0.548 175.698 176.300 -0.090 0.000 1.334 119 M CA 0.165 55.411 55.300 -0.089 0.000 1.071 119 M CB 0.587 33.093 32.600 -0.157 0.000 1.763 119 M HN -0.271 nan 8.290 nan 0.000 0.452 120 V N 7.062 126.885 119.914 -0.152 0.000 2.461 120 V HA 0.311 4.441 4.120 0.016 0.000 0.275 120 V C -0.371 175.603 176.094 -0.201 0.000 1.047 120 V CA -0.130 62.126 62.300 -0.073 0.000 0.955 120 V CB 0.472 32.266 31.823 -0.049 0.000 0.988 120 V HN 0.695 nan 8.190 nan 0.000 0.471 121 F N 3.111 123.042 119.950 -0.032 0.000 2.497 121 F HA 0.572 5.109 4.527 0.016 0.000 0.331 121 F C 0.316 176.090 175.800 -0.043 0.000 1.060 121 F CA -0.908 57.061 58.000 -0.051 0.000 0.989 121 F CB 1.524 40.522 39.000 -0.004 0.000 1.245 121 F HN 0.271 nan 8.300 nan 0.000 0.486 122 K N 1.377 121.783 120.400 0.009 0.000 2.265 122 K HA 0.732 5.062 4.320 0.016 0.000 0.267 122 K C -0.985 175.714 176.600 0.164 0.000 0.994 122 K CA -0.627 55.661 56.287 0.001 0.000 0.860 122 K CB 1.155 33.504 32.500 -0.252 0.000 1.099 122 K HN 0.742 nan 8.250 nan 0.000 0.448 123 A N 2.811 125.798 122.820 0.278 0.000 2.404 123 A HA 0.202 4.532 4.320 0.016 0.000 0.273 123 A C 0.686 178.423 177.584 0.254 0.000 1.144 123 A CA 0.090 52.279 52.037 0.254 0.000 0.806 123 A CB 0.298 19.391 19.000 0.155 0.000 1.080 123 A HN 0.914 nan 8.150 nan 0.000 0.509 124 S N 1.774 117.623 115.700 0.248 0.000 2.631 124 S HA 0.285 4.765 4.470 0.016 0.000 0.246 124 S C 0.362 175.029 174.600 0.111 0.000 1.068 124 S CA -0.057 58.289 58.200 0.243 0.000 0.995 124 S CB 0.175 63.624 63.200 0.415 0.000 0.944 124 S HN 0.644 nan 8.310 nan 0.000 0.529 125 K N 0.682 121.093 120.400 0.018 0.000 2.502 125 K HA 0.622 4.951 4.320 0.016 0.000 0.257 125 K C -1.680 174.965 176.600 0.075 0.000 0.938 125 K CA -0.561 55.732 56.287 0.009 0.000 0.819 125 K CB 2.319 34.721 32.500 -0.164 0.000 1.333 125 K HN 0.195 nan 8.250 nan 0.000 0.434 126 I N 1.689 122.317 120.570 0.096 0.000 2.498 126 I HA 0.309 4.489 4.170 0.016 0.000 0.290 126 I C -0.063 176.092 176.117 0.063 0.000 1.032 126 I CA -0.723 60.603 61.300 0.044 0.000 1.073 126 I CB 2.243 40.233 38.000 -0.016 0.000 1.251 126 I HN 0.710 nan 8.210 nan 0.000 0.426 127 T N 1.678 116.247 114.554 0.026 0.000 2.916 127 T HA 0.738 5.098 4.350 0.016 0.000 0.292 127 T C -0.894 173.673 174.700 -0.221 0.000 1.064 127 T CA -0.658 61.477 62.100 0.058 0.000 1.011 127 T CB 1.914 70.906 68.868 0.206 0.000 1.152 127 T HN 0.199 nan 8.240 nan 0.000 0.510 128 F N 0.422 120.408 119.950 0.059 0.000 2.551 128 F HA 0.558 5.094 4.527 0.015 0.000 0.316 128 F C 0.396 176.063 175.800 -0.222 0.000 1.089 128 F CA -0.847 57.200 58.000 0.077 0.000 0.915 128 F CB 2.133 41.295 39.000 0.270 0.000 1.186 128 F HN 0.596 nan 8.300 nan 0.000 0.456 129 H N 1.572 120.875 119.070 0.389 0.000 2.667 129 H HA 0.336 4.902 4.556 0.016 0.000 0.353 129 H C -1.389 174.061 175.328 0.205 0.000 1.072 129 H CA -0.973 55.162 56.048 0.145 0.000 1.214 129 H CB 1.977 31.814 29.762 0.125 0.000 1.600 129 H HN 0.850 nan 8.280 nan 0.000 0.527 130 W N 1.730 123.118 121.300 0.146 0.000 3.038 130 W HA 0.688 5.357 4.660 0.014 0.000 0.347 130 W C -0.299 176.320 176.519 0.166 0.000 1.219 130 W CA -1.025 56.344 57.345 0.039 0.000 1.142 130 W CB 0.418 29.798 29.460 -0.133 0.000 1.484 130 W HN 0.620 nan 8.180 nan 0.000 0.586 131 G N 0.368 109.383 108.800 0.358 0.000 3.198 131 G HA2 0.214 4.184 3.960 0.016 0.000 0.203 131 G HA3 0.214 4.184 3.960 0.016 0.000 0.203 131 G C 0.174 175.264 174.900 0.318 0.000 1.950 131 G CA -0.602 44.676 45.100 0.296 0.000 0.798 131 G HN 0.429 nan 8.290 nan 0.000 0.720 132 K N -0.816 119.712 120.400 0.215 0.000 2.372 132 K HA 0.278 4.608 4.320 0.016 0.000 0.200 132 K C -0.187 176.489 176.600 0.125 0.000 1.022 132 K CA -0.035 56.353 56.287 0.169 0.000 1.125 132 K CB 0.352 32.914 32.500 0.103 0.000 0.855 132 K HN 0.374 nan 8.250 nan 0.000 0.524 133 c N 2.393 121.074 118.600 0.136 0.000 4.529 133 c HA -0.151 4.429 4.570 0.016 0.000 0.296 133 c C 0.063 174.168 174.090 0.025 0.000 1.353 133 c CA 0.474 56.842 56.329 0.065 0.000 2.011 133 c CB -2.947 39.579 42.510 0.026 0.000 1.235 133 c HN 0.805 nan 8.230 nan 0.000 0.784 134 N N -0.581 118.136 118.700 0.029 0.000 2.453 134 N HA 0.728 5.478 4.740 0.016 0.000 0.290 134 N C 0.739 176.258 175.510 0.015 0.000 1.250 134 N CA -0.829 52.228 53.050 0.012 0.000 0.815 134 N CB 0.354 38.844 38.487 0.006 0.000 1.381 134 N HN 0.352 nan 8.380 nan 0.000 0.510 135 M N -1.890 117.716 119.600 0.010 0.000 2.267 135 M HA 0.023 4.513 4.480 0.016 0.000 0.263 135 M C 0.181 176.483 176.300 0.003 0.000 1.063 135 M CA 1.546 56.854 55.300 0.014 0.000 1.090 135 M CB -0.302 32.305 32.600 0.012 0.000 1.392 135 M HN 0.357 nan 8.290 nan 0.000 0.422 136 S N 0.325 116.022 115.700 -0.005 0.000 2.556 136 S HA 0.214 4.693 4.470 0.016 0.000 0.216 136 S C 0.382 174.967 174.600 -0.024 0.000 0.970 136 S CA -0.397 57.790 58.200 -0.022 0.000 0.912 136 S CB 0.129 63.317 63.200 -0.020 0.000 0.790 136 S HN 0.461 nan 8.310 nan 0.000 0.504 137 S N 2.613 118.310 115.700 -0.006 0.000 2.584 137 S HA 0.303 4.783 4.470 0.016 0.000 0.273 137 S C -0.516 174.067 174.600 -0.029 0.000 1.311 137 S CA -0.574 57.628 58.200 0.002 0.000 1.034 137 S CB 0.620 63.846 63.200 0.043 0.000 0.939 137 S HN 0.202 nan 8.310 nan 0.000 0.513 138 D N 1.084 121.447 120.400 -0.062 0.000 2.274 138 D HA 0.515 5.165 4.640 0.016 0.000 0.239 138 D C 0.749 176.905 176.300 -0.239 0.000 1.104 138 D CA -0.097 53.803 54.000 -0.167 0.000 0.840 138 D CB 1.460 42.125 40.800 -0.226 0.000 1.100 138 D HN 0.692 nan 8.370 nan 0.000 0.477 139 G N 0.614 109.271 108.800 -0.238 0.000 3.040 139 G HA2 0.020 3.990 3.960 0.016 0.000 0.214 139 G HA3 0.020 3.990 3.960 0.016 0.000 0.214 139 G C 0.479 175.226 174.900 -0.255 0.000 1.093 139 G CA -0.194 44.785 45.100 -0.203 0.000 0.931 139 G HN 0.449 nan 8.290 nan 0.000 0.632 140 S N -0.040 115.535 115.700 -0.208 0.000 2.600 140 S HA 0.371 4.851 4.470 0.016 0.000 0.265 140 S C 0.689 175.143 174.600 -0.243 0.000 1.325 140 S CA -0.115 58.047 58.200 -0.064 0.000 1.002 140 S CB 2.025 65.300 63.200 0.125 0.000 0.921 140 S HN 0.242 nan 8.310 nan 0.000 0.554 141 E N 0.397 120.515 120.200 -0.138 0.000 2.079 141 E HA 0.044 4.404 4.350 0.016 0.000 0.191 141 E C -0.055 176.355 176.600 -0.318 0.000 0.961 141 E CA 0.458 56.705 56.400 -0.255 0.000 0.823 141 E CB -0.140 29.345 29.700 -0.358 0.000 0.789 141 E HN 0.757 nan 8.360 nan 0.000 0.459 142 H N 0.499 119.482 119.070 -0.147 0.000 2.607 142 H HA 0.183 4.749 4.556 0.016 0.000 0.367 142 H C 0.024 175.329 175.328 -0.039 0.000 1.181 142 H CA 0.059 56.027 56.048 -0.133 0.000 1.402 142 H CB 1.067 30.749 29.762 -0.133 0.000 1.474 142 H HN 0.004 nan 8.280 nan 0.000 0.596 143 S N 1.294 117.048 115.700 0.090 0.000 2.627 143 S HA 0.653 5.132 4.470 0.016 0.000 0.283 143 S C -1.322 173.343 174.600 0.109 0.000 1.127 143 S CA -1.104 57.163 58.200 0.112 0.000 0.863 143 S CB 1.385 64.566 63.200 -0.031 0.000 1.121 143 S HN 0.437 nan 8.310 nan 0.000 0.479 144 L N 1.619 122.957 121.223 0.191 0.000 2.356 144 L HA 0.563 4.913 4.340 0.016 0.000 0.277 144 L C -0.343 176.555 176.870 0.047 0.000 0.996 144 L CA -0.661 54.254 54.840 0.126 0.000 0.822 144 L CB 1.450 43.668 42.059 0.265 0.000 1.256 144 L HN 0.860 nan 8.230 nan 0.000 0.413 145 E N 2.232 122.418 120.200 -0.023 0.000 2.586 145 E HA -0.264 4.095 4.350 0.016 0.000 0.259 145 E C 1.076 177.639 176.600 -0.062 0.000 1.107 145 E CA 1.044 57.421 56.400 -0.038 0.000 0.754 145 E CB -1.635 28.062 29.700 -0.006 0.000 1.335 145 E HN 1.169 nan 8.360 nan 0.000 0.411 146 G N -0.505 108.248 108.800 -0.079 0.000 2.184 146 G HA2 -0.363 3.606 3.960 0.016 0.000 0.264 146 G HA3 -0.363 3.606 3.960 0.016 0.000 0.264 146 G C 0.157 174.980 174.900 -0.128 0.000 0.975 146 G CA 0.666 45.705 45.100 -0.101 0.000 0.642 146 G HN 0.285 nan 8.290 nan 0.000 0.536 147 Q N 0.740 120.452 119.800 -0.146 0.000 2.296 147 Q HA 0.406 4.756 4.340 0.016 0.000 0.257 147 Q C 0.438 176.211 176.000 -0.378 0.000 0.942 147 Q CA 0.026 55.659 55.803 -0.284 0.000 0.939 147 Q CB 1.267 29.790 28.738 -0.359 0.000 1.198 147 Q HN 0.452 nan 8.270 nan 0.000 0.429 148 K N 1.615 121.795 120.400 -0.367 0.000 2.098 148 K HA 0.486 4.816 4.320 0.016 0.000 0.244 148 K C -0.620 175.671 176.600 -0.515 0.000 1.014 148 K CA -0.206 55.905 56.287 -0.293 0.000 0.917 148 K CB 0.720 33.070 32.500 -0.250 0.000 1.072 148 K HN 0.289 nan 8.250 nan 0.000 0.477 149 F N 0.228 120.136 119.950 -0.069 0.000 2.593 149 F HA 0.289 4.826 4.527 0.016 0.000 0.320 149 F C -1.659 174.129 175.800 -0.020 0.000 1.060 149 F CA -2.347 55.645 58.000 -0.013 0.000 0.940 149 F CB 1.406 40.434 39.000 0.048 0.000 1.268 149 F HN 0.368 nan 8.300 nan 0.000 0.475 150 P HA -0.047 nan 4.420 nan 0.000 0.222 150 P C -0.679 176.680 177.300 0.097 0.000 1.147 150 P CA 1.222 64.382 63.100 0.101 0.000 0.790 150 P CB 0.439 32.191 31.700 0.086 0.000 0.780 151 L N -1.606 119.703 121.223 0.143 0.000 2.506 151 L HA 0.509 4.859 4.340 0.016 0.000 0.257 151 L C -1.482 175.541 176.870 0.255 0.000 0.964 151 L CA -0.968 53.904 54.840 0.055 0.000 0.836 151 L CB 2.428 44.281 42.059 -0.343 0.000 1.384 151 L HN -0.320 nan 8.230 nan 0.000 0.410 152 E N 4.378 124.741 120.200 0.272 0.000 2.272 152 E HA 0.543 4.902 4.350 0.016 0.000 0.269 152 E C -1.729 175.092 176.600 0.368 0.000 0.877 152 E CA -0.738 55.890 56.400 0.381 0.000 0.755 152 E CB 1.919 31.805 29.700 0.309 0.000 1.192 152 E HN 0.762 nan 8.360 nan 0.000 0.422 153 M N 3.507 123.352 119.600 0.409 0.000 2.436 153 M HA 0.366 4.856 4.480 0.016 0.000 0.331 153 M C -1.528 174.849 176.300 0.128 0.000 1.135 153 M CA -0.352 54.994 55.300 0.077 0.000 0.987 153 M CB 1.582 34.307 32.600 0.209 0.000 1.687 153 M HN 0.546 nan 8.290 nan 0.000 0.445 154 Q N 4.760 124.580 119.800 0.033 0.000 2.323 154 Q HA 0.586 4.936 4.340 0.016 0.000 0.271 154 Q C -1.520 174.413 176.000 -0.113 0.000 1.048 154 Q CA -0.556 55.293 55.803 0.075 0.000 0.792 154 Q CB 3.037 31.946 28.738 0.284 0.000 1.280 154 Q HN 0.717 nan 8.270 nan 0.000 0.441 155 I N 2.578 123.030 120.570 -0.196 0.000 2.389 155 I HA 0.341 4.520 4.170 0.016 0.000 0.288 155 I C -1.081 174.827 176.117 -0.348 0.000 0.999 155 I CA -0.774 60.436 61.300 -0.149 0.000 1.129 155 I CB 0.789 38.803 38.000 0.024 0.000 1.288 155 I HN 0.516 nan 8.210 nan 0.000 0.444 156 Y N 4.684 124.903 120.300 -0.134 0.000 2.334 156 Y HA 0.540 5.101 4.550 0.018 0.000 0.328 156 Y C 0.159 176.017 175.900 -0.071 0.000 1.130 156 Y CA -0.401 57.563 58.100 -0.227 0.000 1.163 156 Y CB 1.518 39.611 38.460 -0.611 0.000 1.207 156 Y HN 0.502 nan 8.280 nan 0.000 0.471 157 C N 3.809 123.260 119.300 0.252 0.000 2.898 157 C HA 0.787 5.257 4.460 0.016 0.000 0.304 157 C C -0.765 174.622 174.990 0.661 0.000 1.237 157 C CA -1.458 57.798 59.018 0.397 0.000 1.529 157 C CB 0.432 28.284 27.740 0.186 0.000 2.021 157 C HN 0.813 nan 8.230 nan 0.000 0.474 158 F N -0.829 119.427 119.950 0.510 0.000 2.692 158 F HA 0.693 5.231 4.527 0.018 0.000 0.320 158 F C -0.798 175.236 175.800 0.391 0.000 1.123 158 F CA -0.784 57.501 58.000 0.474 0.000 0.961 158 F CB 0.793 39.960 39.000 0.278 0.000 1.383 158 F HN 0.418 nan 8.300 nan 0.000 0.483 159 D N 1.441 121.948 120.400 0.178 0.000 2.374 159 D HA 0.370 5.020 4.640 0.016 0.000 0.240 159 D C 0.929 177.203 176.300 -0.043 0.000 1.229 159 D CA 0.202 54.127 54.000 -0.124 0.000 0.895 159 D CB 1.414 42.156 40.800 -0.098 0.000 1.046 159 D HN 0.821 nan 8.370 nan 0.000 0.498 160 A N 4.060 126.680 122.820 -0.334 0.000 2.067 160 A HA -0.154 4.176 4.320 0.016 0.000 0.219 160 A C 1.666 179.271 177.584 0.035 0.000 1.158 160 A CA 0.996 52.937 52.037 -0.159 0.000 0.661 160 A CB -0.047 18.813 19.000 -0.233 0.000 0.801 160 A HN 0.524 nan 8.150 nan 0.000 0.452 161 D N -0.222 120.162 120.400 -0.026 0.000 2.097 161 D HA -0.098 4.552 4.640 0.016 0.000 0.197 161 D C 2.083 178.366 176.300 -0.028 0.000 0.984 161 D CA 0.874 54.858 54.000 -0.027 0.000 0.826 161 D CB -0.269 40.493 40.800 -0.062 0.000 0.973 161 D HN 0.229 nan 8.370 nan 0.000 0.460 162 R N -0.527 119.962 120.500 -0.019 0.000 2.115 162 R HA 0.093 4.442 4.340 0.016 0.000 0.226 162 R C 0.385 176.435 176.300 -0.417 0.000 1.100 162 R CA 0.446 56.423 56.100 -0.204 0.000 0.980 162 R CB -0.168 30.046 30.300 -0.142 0.000 0.875 162 R HN 0.229 nan 8.270 nan 0.000 0.445 163 F N -1.363 118.687 119.950 0.167 0.000 2.603 163 F HA 0.141 4.678 4.527 0.016 0.000 0.317 163 F C 1.399 177.358 175.800 0.266 0.000 1.066 163 F CA -0.721 57.391 58.000 0.188 0.000 0.941 163 F CB 1.722 40.832 39.000 0.183 0.000 1.291 163 F HN -0.196 nan 8.300 nan 0.000 0.472 164 S N -0.761 115.145 115.700 0.343 0.000 2.458 164 S HA 0.181 4.660 4.470 0.016 0.000 0.223 164 S C 0.335 175.069 174.600 0.224 0.000 1.019 164 S CA 0.574 58.921 58.200 0.245 0.000 0.937 164 S CB -0.232 63.048 63.200 0.134 0.000 0.788 164 S HN 0.668 nan 8.310 nan 0.000 0.511 165 S N -0.807 114.905 115.700 0.021 0.000 2.596 165 S HA 0.583 5.063 4.470 0.016 0.000 0.270 165 S C 0.035 174.080 174.600 -0.925 0.000 1.155 165 S CA -0.749 57.277 58.200 -0.291 0.000 0.827 165 S CB 0.331 63.472 63.200 -0.097 0.000 1.130 165 S HN 0.068 nan 8.310 nan 0.000 0.467 166 F N 1.793 121.040 119.950 -1.173 0.000 2.126 166 F HA 0.002 4.538 4.527 0.015 0.000 0.299 166 F C 2.053 177.548 175.800 -0.509 0.000 1.096 166 F CA 2.251 59.670 58.000 -0.969 0.000 1.255 166 F CB -0.417 38.338 39.000 -0.408 0.000 0.997 166 F HN 0.793 nan 8.300 nan 0.000 0.479 167 E N 0.271 120.310 120.200 -0.269 0.000 2.085 167 E HA -0.201 4.158 4.350 0.016 0.000 0.194 167 E C 2.149 178.561 176.600 -0.314 0.000 0.994 167 E CA 1.529 57.786 56.400 -0.238 0.000 0.801 167 E CB -0.305 29.350 29.700 -0.076 0.000 0.743 167 E HN 0.370 nan 8.360 nan 0.000 0.453 168 E N 0.241 120.281 120.200 -0.267 0.000 2.077 168 E HA -0.157 4.202 4.350 0.016 0.000 0.193 168 E C 2.084 178.415 176.600 -0.447 0.000 0.989 168 E CA 1.143 57.446 56.400 -0.162 0.000 0.800 168 E CB -0.408 29.328 29.700 0.059 0.000 0.746 168 E HN 0.283 nan 8.360 nan 0.000 0.452 169 A N 1.001 123.289 122.820 -0.887 0.000 1.883 169 A HA -0.168 4.162 4.320 0.016 0.000 0.217 169 A C 2.643 179.648 177.584 -0.965 0.000 1.186 169 A CA 1.715 52.812 52.037 -1.566 0.000 0.624 169 A CB -0.762 17.618 19.000 -1.034 0.000 0.822 169 A HN 0.146 nan 8.150 nan 0.000 0.444 170 V N 0.294 119.734 119.914 -0.791 0.000 2.295 170 V HA -0.277 3.853 4.120 0.016 0.000 0.246 170 V C 2.554 178.451 176.094 -0.329 0.000 1.049 170 V CA 2.391 64.361 62.300 -0.550 0.000 1.024 170 V CB -0.669 30.827 31.823 -0.544 0.000 0.648 170 V HN 0.711 nan 8.190 nan 0.000 0.447 171 K N 0.356 120.591 120.400 -0.275 0.000 2.152 171 K HA -0.154 4.176 4.320 0.016 0.000 0.206 171 K C 1.779 178.330 176.600 -0.081 0.000 1.048 171 K CA 1.660 57.866 56.287 -0.134 0.000 0.933 171 K CB -0.410 32.039 32.500 -0.085 0.000 0.721 171 K HN 0.532 nan 8.250 nan 0.000 0.447 172 G N 0.193 108.928 108.800 -0.108 0.000 3.141 172 G HA2 -0.022 3.948 3.960 0.016 0.000 0.218 172 G HA3 -0.022 3.948 3.960 0.016 0.000 0.218 172 G C -0.333 174.585 174.900 0.031 0.000 1.170 172 G CA -0.225 44.917 45.100 0.069 0.000 0.769 172 G HN 0.269 nan 8.290 nan 0.000 0.546 173 K N -0.445 119.896 120.400 -0.099 0.000 3.071 173 K HA -0.133 4.197 4.320 0.016 0.000 0.265 173 K C 1.182 177.770 176.600 -0.019 0.000 1.060 173 K CA 0.517 56.769 56.287 -0.059 0.000 0.767 173 K CB -1.643 30.861 32.500 0.007 0.000 1.241 173 K HN 0.495 nan 8.250 nan 0.000 0.486 174 G N 0.320 109.042 108.800 -0.129 0.000 2.621 174 G HA2 0.340 4.310 3.960 0.016 0.000 0.271 174 G HA3 0.340 4.310 3.960 0.016 0.000 0.271 174 G C -0.429 174.499 174.900 0.047 0.000 1.236 174 G CA -0.785 44.342 45.100 0.045 0.000 0.958 174 G HN 0.097 nan 8.290 nan 0.000 0.512 175 K N -0.548 119.950 120.400 0.162 0.000 2.322 175 K HA 0.430 4.760 4.320 0.016 0.000 0.283 175 K C -0.124 176.646 176.600 0.284 0.000 1.042 175 K CA 0.291 56.701 56.287 0.205 0.000 0.958 175 K CB 0.800 33.461 32.500 0.267 0.000 0.984 175 K HN 0.220 nan 8.250 nan 0.000 0.473 176 L N 2.584 123.906 121.223 0.164 0.000 2.341 176 L HA 0.609 4.959 4.340 0.016 0.000 0.267 176 L C -0.294 176.497 176.870 -0.131 0.000 1.009 176 L CA -1.077 53.837 54.840 0.124 0.000 0.819 176 L CB 2.129 44.230 42.059 0.071 0.000 1.323 176 L HN 0.509 nan 8.230 nan 0.000 0.425 177 R N 1.512 121.830 120.500 -0.303 0.000 2.628 177 R HA 0.865 5.215 4.340 0.016 0.000 0.288 177 R C -1.692 174.309 176.300 -0.499 0.000 0.980 177 R CA -0.351 55.388 56.100 -0.602 0.000 0.891 177 R CB 2.151 31.752 30.300 -1.164 0.000 1.188 177 R HN 0.776 nan 8.270 nan 0.000 0.450 178 A N 4.123 126.508 122.820 -0.725 0.000 2.475 178 A HA 0.666 4.996 4.320 0.016 0.000 0.301 178 A C -1.820 175.422 177.584 -0.570 0.000 1.059 178 A CA -0.703 50.799 52.037 -0.892 0.000 0.710 178 A CB 1.495 19.416 19.000 -1.799 0.000 1.288 178 A HN 0.488 nan 8.150 nan 0.000 0.408 179 L N 1.081 122.129 121.223 -0.291 0.000 2.329 179 L HA 0.690 5.040 4.340 0.016 0.000 0.279 179 L C 0.509 177.472 176.870 0.155 0.000 1.014 179 L CA -0.151 54.667 54.840 -0.036 0.000 0.814 179 L CB 2.040 44.174 42.059 0.126 0.000 1.257 179 L HN 0.635 nan 8.230 nan 0.000 0.424 180 S N 3.236 119.057 115.700 0.200 0.000 2.456 180 S HA 0.785 5.265 4.470 0.016 0.000 0.316 180 S C -0.728 174.005 174.600 0.221 0.000 1.089 180 S CA -0.402 57.938 58.200 0.234 0.000 1.101 180 S CB 0.330 63.578 63.200 0.080 0.000 0.995 180 S HN 0.356 nan 8.310 nan 0.000 0.468 181 I N 5.347 126.051 120.570 0.223 0.000 2.406 181 I HA 0.461 4.641 4.170 0.016 0.000 0.290 181 I C -0.504 175.618 176.117 0.010 0.000 0.999 181 I CA -0.215 61.154 61.300 0.116 0.000 1.124 181 I CB 1.677 39.715 38.000 0.064 0.000 1.289 181 I HN 0.581 nan 8.210 nan 0.000 0.441 182 L N 5.726 126.833 121.223 -0.194 0.000 2.331 182 L HA 0.588 4.937 4.340 0.016 0.000 0.275 182 L C -0.967 175.656 176.870 -0.412 0.000 1.022 182 L CA -0.541 54.133 54.840 -0.277 0.000 0.812 182 L CB 1.130 42.766 42.059 -0.706 0.000 1.257 182 L HN 0.321 nan 8.230 nan 0.000 0.435 183 F N 0.382 120.228 119.950 -0.173 0.000 2.522 183 F HA 0.496 5.033 4.527 0.017 0.000 0.324 183 F C 0.189 176.027 175.800 0.064 0.000 1.077 183 F CA -0.602 57.355 58.000 -0.071 0.000 0.944 183 F CB 1.876 40.839 39.000 -0.061 0.000 1.175 183 F HN 0.382 nan 8.300 nan 0.000 0.468 184 E N 0.752 121.084 120.200 0.220 0.000 2.277 184 E HA 0.539 4.899 4.350 0.016 0.000 0.266 184 E C -1.405 175.281 176.600 0.143 0.000 0.901 184 E CA -1.065 55.465 56.400 0.216 0.000 0.782 184 E CB 2.826 32.636 29.700 0.184 0.000 1.228 184 E HN 0.232 nan 8.360 nan 0.000 0.424 185 V N 2.201 122.178 119.914 0.106 0.000 2.432 185 V HA 0.371 4.501 4.120 0.016 0.000 0.271 185 V C 0.605 176.729 176.094 0.049 0.000 1.046 185 V CA 0.037 62.375 62.300 0.063 0.000 0.945 185 V CB 0.935 32.783 31.823 0.041 0.000 0.992 185 V HN 0.765 nan 8.190 nan 0.000 0.471 186 G N 3.055 111.879 108.800 0.040 0.000 2.753 186 G HA2 0.424 4.394 3.960 0.016 0.000 0.285 186 G HA3 0.424 4.394 3.960 0.016 0.000 0.285 186 G C 0.759 175.672 174.900 0.022 0.000 1.344 186 G CA 0.114 45.233 45.100 0.031 0.000 1.050 186 G HN 0.543 nan 8.290 nan 0.000 0.532 187 T N 0.191 114.756 114.554 0.018 0.000 2.978 187 T HA 0.082 4.442 4.350 0.016 0.000 0.262 187 T C 0.738 175.446 174.700 0.013 0.000 1.063 187 T CA 1.102 63.210 62.100 0.013 0.000 1.140 187 T CB -0.153 68.722 68.868 0.011 0.000 0.886 187 T HN 0.654 nan 8.240 nan 0.000 0.470 188 E N 1.489 121.699 120.200 0.018 0.000 2.235 188 E HA 0.405 4.765 4.350 0.016 0.000 0.265 188 E C -0.873 175.742 176.600 0.025 0.000 0.940 188 E CA -0.820 55.591 56.400 0.019 0.000 0.819 188 E CB 1.654 31.366 29.700 0.020 0.000 1.206 188 E HN 0.179 nan 8.360 nan 0.000 0.409 189 E N 1.625 121.839 120.200 0.024 0.000 2.351 189 E HA -0.052 4.308 4.350 0.016 0.000 0.266 189 E C -0.444 176.190 176.600 0.057 0.000 1.031 189 E CA -0.260 56.159 56.400 0.032 0.000 0.911 189 E CB 0.457 30.172 29.700 0.024 0.000 0.986 189 E HN 0.340 nan 8.360 nan 0.000 0.446 190 N N 5.607 124.357 118.700 0.083 0.000 2.402 190 N HA 0.003 4.753 4.740 0.016 0.000 0.252 190 N C 0.799 176.416 175.510 0.178 0.000 1.118 190 N CA 0.123 53.259 53.050 0.143 0.000 0.945 190 N CB 0.524 39.126 38.487 0.192 0.000 1.147 190 N HN 0.662 nan 8.380 nan 0.000 0.495 191 L N 1.893 123.190 121.223 0.124 0.000 2.275 191 L HA -0.099 4.250 4.340 0.016 0.000 0.215 191 L C 1.096 178.027 176.870 0.101 0.000 1.119 191 L CA 0.703 55.601 54.840 0.095 0.000 0.790 191 L CB -0.091 42.003 42.059 0.059 0.000 0.919 191 L HN 0.440 nan 8.230 nan 0.000 0.443 192 D N -0.020 120.455 120.400 0.124 0.000 2.263 192 D HA -0.166 4.484 4.640 0.016 0.000 0.208 192 D C 1.625 177.879 176.300 -0.076 0.000 0.971 192 D CA 1.452 55.472 54.000 0.033 0.000 0.867 192 D CB 0.007 40.817 40.800 0.017 0.000 0.929 192 D HN 0.319 nan 8.370 nan 0.000 0.492 193 F N 0.387 120.366 119.950 0.048 0.000 2.695 193 F HA 0.167 4.703 4.527 0.016 0.000 0.303 193 F C 2.070 177.853 175.800 -0.027 0.000 1.091 193 F CA -0.304 57.710 58.000 0.023 0.000 1.300 193 F CB 0.341 39.381 39.000 0.067 0.000 1.071 193 F HN -0.244 nan 8.300 nan 0.000 0.578 194 K N 1.030 121.495 120.400 0.108 0.000 2.063 194 K HA -0.220 4.110 4.320 0.016 0.000 0.208 194 K C 2.261 178.861 176.600 0.000 0.000 1.048 194 K CA 1.505 57.820 56.287 0.046 0.000 0.928 194 K CB -0.175 32.346 32.500 0.035 0.000 0.713 194 K HN 0.246 nan 8.250 nan 0.000 0.442 195 A N 1.347 124.166 122.820 -0.002 0.000 1.902 195 A HA -0.135 4.195 4.320 0.016 0.000 0.217 195 A C 2.012 179.546 177.584 -0.084 0.000 1.181 195 A CA 1.296 53.324 52.037 -0.014 0.000 0.623 195 A CB -0.434 18.607 19.000 0.068 0.000 0.818 195 A HN 0.285 nan 8.150 nan 0.000 0.443 196 I N 0.336 120.822 120.570 -0.139 0.000 2.202 196 I HA -0.191 3.988 4.170 0.016 0.000 0.242 196 I C 2.378 178.378 176.117 -0.195 0.000 1.091 196 I CA 1.082 62.273 61.300 -0.181 0.000 1.368 196 I CB -1.174 36.767 38.000 -0.097 0.000 1.058 196 I HN 0.215 nan 8.210 nan 0.000 0.410 197 I N 1.064 121.544 120.570 -0.150 0.000 2.208 197 I HA -0.272 3.908 4.170 0.016 0.000 0.245 197 I C 2.232 178.203 176.117 -0.243 0.000 1.097 197 I CA 1.494 62.641 61.300 -0.255 0.000 1.363 197 I CB -1.329 36.577 38.000 -0.158 0.000 1.051 197 I HN 0.232 nan 8.210 nan 0.000 0.413 198 D N 0.922 121.232 120.400 -0.151 0.000 2.149 198 D HA -0.132 4.518 4.640 0.016 0.000 0.198 198 D C 2.262 178.480 176.300 -0.137 0.000 0.990 198 D CA 1.578 55.503 54.000 -0.124 0.000 0.839 198 D CB -0.428 40.326 40.800 -0.076 0.000 0.948 198 D HN 0.388 nan 8.370 nan 0.000 0.460 199 G N 0.663 109.377 108.800 -0.142 0.000 2.418 199 G HA2 -0.192 3.778 3.960 0.016 0.000 0.217 199 G HA3 -0.192 3.778 3.960 0.016 0.000 0.217 199 G C 1.883 176.685 174.900 -0.164 0.000 1.158 199 G CA 0.739 45.764 45.100 -0.124 0.000 0.771 199 G HN 0.239 nan 8.290 nan 0.000 0.545 200 V N 0.885 120.627 119.914 -0.286 0.000 2.343 200 V HA -0.201 3.929 4.120 0.016 0.000 0.247 200 V C 2.648 178.564 176.094 -0.297 0.000 1.051 200 V CA 2.194 64.262 62.300 -0.387 0.000 1.036 200 V CB -0.577 30.762 31.823 -0.808 0.000 0.654 200 V HN 0.476 nan 8.190 nan 0.000 0.451 201 E N 0.190 120.227 120.200 -0.270 0.000 2.118 201 E HA -0.197 4.163 4.350 0.016 0.000 0.195 201 E C 2.329 178.864 176.600 -0.108 0.000 0.992 201 E CA 1.622 57.914 56.400 -0.180 0.000 0.804 201 E CB -0.213 29.395 29.700 -0.153 0.000 0.741 201 E HN 0.521 nan 8.360 nan 0.000 0.458 202 S N 0.252 115.895 115.700 -0.094 0.000 2.481 202 S HA -0.065 4.415 4.470 0.016 0.000 0.231 202 S C 1.470 176.058 174.600 -0.019 0.000 0.996 202 S CA 0.848 59.020 58.200 -0.047 0.000 0.942 202 S CB 0.358 63.534 63.200 -0.039 0.000 0.768 202 S HN 0.247 nan 8.310 nan 0.000 0.520 203 V N -1.080 118.816 119.914 -0.030 0.000 2.854 203 V HA 0.415 4.545 4.120 0.016 0.000 0.366 203 V C 0.878 176.976 176.094 0.006 0.000 1.322 203 V CA -0.346 61.958 62.300 0.005 0.000 1.243 203 V CB -0.044 31.796 31.823 0.028 0.000 1.337 203 V HN 0.109 nan 8.190 nan 0.000 0.585 204 S N 0.916 116.617 115.700 0.001 0.000 2.400 204 S HA -0.111 4.369 4.470 0.016 0.000 0.232 204 S C 1.280 175.924 174.600 0.074 0.000 1.025 204 S CA 1.186 59.407 58.200 0.035 0.000 0.993 204 S CB -0.273 62.949 63.200 0.036 0.000 0.808 204 S HN 0.852 nan 8.310 nan 0.000 0.478 205 R N 0.936 121.475 120.500 0.065 0.000 2.442 205 R HA 0.122 4.472 4.340 0.016 0.000 0.291 205 R C -0.408 175.966 176.300 0.124 0.000 1.069 205 R CA -0.445 55.711 56.100 0.093 0.000 1.022 205 R CB 0.017 30.361 30.300 0.073 0.000 0.976 205 R HN 0.179 nan 8.270 nan 0.000 0.443 206 F N 5.047 125.005 119.950 0.014 0.000 2.593 206 F HA 0.134 4.661 4.527 0.001 0.000 0.393 206 F C 1.294 177.111 175.800 0.029 0.000 1.037 206 F CA 1.938 59.944 58.000 0.010 0.000 1.195 206 F CB 0.439 39.437 39.000 -0.004 0.000 1.034 206 F HN 0.911 nan 8.300 nan 0.000 0.552 207 G N 3.662 112.083 108.800 -0.632 0.000 2.199 207 G HA2 -0.341 3.628 3.960 0.016 0.000 0.254 207 G HA3 -0.341 3.628 3.960 0.016 0.000 0.254 207 G C 0.241 175.131 174.900 -0.016 0.000 0.982 207 G CA 0.173 45.013 45.100 -0.434 0.000 0.632 207 G HN 0.821 nan 8.290 nan 0.000 0.529 208 K N 1.222 121.627 120.400 0.009 0.000 2.295 208 K HA 0.560 4.890 4.320 0.016 0.000 0.270 208 K C 0.467 177.182 176.600 0.193 0.000 1.011 208 K CA 0.237 56.578 56.287 0.088 0.000 0.953 208 K CB 0.330 32.869 32.500 0.064 0.000 0.956 208 K HN 0.401 nan 8.250 nan 0.000 0.477 209 Q N 1.279 121.185 119.800 0.176 0.000 2.365 209 Q HA 0.725 5.075 4.340 0.016 0.000 0.269 209 Q C -1.448 174.713 176.000 0.269 0.000 1.061 209 Q CA -1.244 54.702 55.803 0.237 0.000 0.816 209 Q CB 2.260 31.072 28.738 0.123 0.000 1.325 209 Q HN 0.693 nan 8.270 nan 0.000 0.446 210 A N 0.909 123.909 122.820 0.300 0.000 2.520 210 A HA 0.801 5.131 4.320 0.016 0.000 0.298 210 A C -1.249 176.255 177.584 -0.133 0.000 1.051 210 A CA -0.553 51.570 52.037 0.143 0.000 0.690 210 A CB 1.497 20.524 19.000 0.044 0.000 1.281 210 A HN 0.731 nan 8.150 nan 0.000 0.402 211 A N 1.491 124.005 122.820 -0.510 0.000 2.425 211 A HA 0.584 4.914 4.320 0.016 0.000 0.249 211 A C -0.096 177.287 177.584 -0.335 0.000 1.084 211 A CA -0.047 51.471 52.037 -0.864 0.000 0.781 211 A CB -0.156 18.366 19.000 -0.796 0.000 1.019 211 A HN 0.850 nan 8.150 nan 0.000 0.490 212 L N 2.438 123.527 121.223 -0.223 0.000 2.326 212 L HA 0.213 4.563 4.340 0.016 0.000 0.278 212 L C -0.040 176.830 176.870 -0.001 0.000 1.092 212 L CA -0.863 53.955 54.840 -0.036 0.000 0.810 212 L CB 0.798 42.929 42.059 0.121 0.000 1.153 212 L HN 0.664 nan 8.230 nan 0.000 0.439 213 D N 3.426 123.836 120.400 0.017 0.000 2.390 213 D HA 0.070 4.720 4.640 0.016 0.000 0.236 213 D C -2.121 174.238 176.300 0.099 0.000 1.189 213 D CA -0.731 53.286 54.000 0.029 0.000 0.887 213 D CB 0.235 41.048 40.800 0.021 0.000 1.198 213 D HN 0.228 nan 8.370 nan 0.000 0.444 214 P HA 0.042 nan 4.420 nan 0.000 0.263 214 P C -0.601 176.760 177.300 0.102 0.000 1.175 214 P CA 0.455 63.556 63.100 0.003 0.000 0.761 214 P CB 0.126 31.812 31.700 -0.022 0.000 0.794 215 F N 1.011 120.942 119.950 -0.032 0.000 2.685 215 F HA 0.701 5.238 4.527 0.016 0.000 0.315 215 F C -1.499 174.272 175.800 -0.048 0.000 1.126 215 F CA -1.433 56.534 58.000 -0.055 0.000 0.950 215 F CB 1.067 40.018 39.000 -0.081 0.000 1.360 215 F HN 0.013 nan 8.300 nan 0.000 0.469 216 I N 3.342 123.989 120.570 0.129 0.000 2.382 216 I HA 0.211 4.391 4.170 0.016 0.000 0.285 216 I C 0.344 176.510 176.117 0.080 0.000 1.007 216 I CA -0.778 60.530 61.300 0.012 0.000 1.142 216 I CB 1.889 39.892 38.000 0.006 0.000 1.289 216 I HN 0.794 nan 8.210 nan 0.000 0.453 217 L N 6.527 127.737 121.223 -0.023 0.000 2.079 217 L HA -0.178 4.172 4.340 0.016 0.000 0.210 217 L C 1.942 178.803 176.870 -0.016 0.000 1.081 217 L CA 1.981 56.759 54.840 -0.103 0.000 0.752 217 L CB -0.321 41.299 42.059 -0.732 0.000 0.896 217 L HN 0.620 nan 8.230 nan 0.000 0.433 218 L N -0.288 120.969 121.223 0.058 0.000 2.131 218 L HA -0.197 4.153 4.340 0.016 0.000 0.210 218 L C 2.008 178.830 176.870 -0.080 0.000 1.092 218 L CA 1.800 56.647 54.840 0.011 0.000 0.759 218 L CB -0.857 41.195 42.059 -0.011 0.000 0.903 218 L HN 0.441 nan 8.230 nan 0.000 0.435 219 N N -1.285 117.382 118.700 -0.056 0.000 2.550 219 N HA -0.111 4.639 4.740 0.016 0.000 0.186 219 N C 1.105 176.549 175.510 -0.110 0.000 1.110 219 N CA 0.148 53.155 53.050 -0.072 0.000 0.912 219 N CB 0.058 38.517 38.487 -0.047 0.000 0.968 219 N HN 0.211 nan 8.380 nan 0.000 0.448 220 L N 0.517 121.647 121.223 -0.154 0.000 2.492 220 L HA 0.137 4.487 4.340 0.016 0.000 0.223 220 L C 0.273 177.165 176.870 0.037 0.000 1.132 220 L CA 0.685 55.416 54.840 -0.181 0.000 0.850 220 L CB -0.420 41.495 42.059 -0.241 0.000 0.966 220 L HN 0.119 nan 8.230 nan 0.000 0.454 221 L N -0.545 120.624 121.223 -0.090 0.000 2.439 221 L HA 0.360 4.710 4.340 0.016 0.000 0.259 221 L C -1.767 174.956 176.870 -0.245 0.000 1.129 221 L CA -1.873 52.828 54.840 -0.231 0.000 0.803 221 L CB -0.395 41.406 42.059 -0.430 0.000 1.161 221 L HN -0.121 nan 8.230 nan 0.000 0.462 222 P HA 0.069 nan 4.420 nan 0.000 0.269 222 P C 0.333 177.500 177.300 -0.222 0.000 1.217 222 P CA -0.018 62.921 63.100 -0.268 0.000 0.783 222 P CB 0.381 31.902 31.700 -0.297 0.000 0.898 223 N N 0.704 119.320 118.700 -0.140 0.000 2.069 223 N HA -0.181 4.569 4.740 0.016 0.000 0.196 223 N C -0.061 175.382 175.510 -0.111 0.000 1.024 223 N CA 1.660 54.649 53.050 -0.102 0.000 0.869 223 N CB -0.041 38.407 38.487 -0.066 0.000 1.035 223 N HN 0.485 nan 8.380 nan 0.000 0.434 224 S N -2.453 113.179 115.700 -0.113 0.000 2.521 224 S HA 0.396 4.876 4.470 0.016 0.000 0.295 224 S C 0.154 174.697 174.600 -0.095 0.000 1.098 224 S CA -0.291 57.858 58.200 -0.085 0.000 0.999 224 S CB 1.689 64.862 63.200 -0.046 0.000 1.034 224 S HN 0.293 nan 8.310 nan 0.000 0.483 225 T N -1.862 112.662 114.554 -0.050 0.000 3.085 225 T HA 0.179 4.539 4.350 0.016 0.000 0.264 225 T C 0.495 175.373 174.700 0.298 0.000 1.019 225 T CA 0.278 62.398 62.100 0.033 0.000 0.910 225 T CB -0.396 68.451 68.868 -0.034 0.000 1.059 225 T HN 0.646 nan 8.240 nan 0.000 0.542 226 D N 1.119 121.624 120.400 0.175 0.000 2.317 226 D HA -0.016 4.634 4.640 0.016 0.000 0.211 226 D C 0.677 177.042 176.300 0.108 0.000 0.966 226 D CA 0.509 54.615 54.000 0.176 0.000 0.876 226 D CB -0.089 40.748 40.800 0.062 0.000 0.927 226 D HN 0.195 nan 8.370 nan 0.000 0.519 227 K N 0.757 121.204 120.400 0.078 0.000 2.268 227 K HA 0.282 4.612 4.320 0.016 0.000 0.276 227 K C -0.905 175.677 176.600 -0.030 0.000 1.080 227 K CA -0.496 55.746 56.287 -0.076 0.000 0.910 227 K CB 0.528 32.977 32.500 -0.086 0.000 1.163 227 K HN 0.372 nan 8.250 nan 0.000 0.465 228 Y N 0.382 120.549 120.300 -0.221 0.000 2.625 228 Y HA 0.530 5.090 4.550 0.017 0.000 0.338 228 Y C -1.390 174.258 175.900 -0.419 0.000 1.123 228 Y CA -1.549 56.348 58.100 -0.339 0.000 1.046 228 Y CB 0.785 39.099 38.460 -0.245 0.000 1.299 228 Y HN 0.211 nan 8.280 nan 0.000 0.464 229 Y N 2.152 122.576 120.300 0.207 0.000 2.528 229 Y HA 0.747 5.306 4.550 0.016 0.000 0.335 229 Y C -0.495 175.589 175.900 0.307 0.000 1.093 229 Y CA -1.624 56.587 58.100 0.185 0.000 1.134 229 Y CB 2.133 40.655 38.460 0.104 0.000 1.253 229 Y HN 0.793 nan 8.280 nan 0.000 0.478 230 I N 2.691 123.571 120.570 0.517 0.000 2.656 230 I HA 0.530 4.710 4.170 0.016 0.000 0.292 230 I C -1.864 174.581 176.117 0.548 0.000 1.144 230 I CA -0.810 60.755 61.300 0.441 0.000 1.038 230 I CB 1.891 40.101 38.000 0.351 0.000 1.244 230 I HN 0.697 nan 8.210 nan 0.000 0.420 231 Y N 3.476 123.954 120.300 0.297 0.000 2.670 231 Y HA 0.540 5.099 4.550 0.016 0.000 0.334 231 Y C -1.759 174.314 175.900 0.288 0.000 1.185 231 Y CA -1.462 56.809 58.100 0.284 0.000 1.053 231 Y CB 0.709 39.275 38.460 0.176 0.000 1.298 231 Y HN 0.533 nan 8.280 nan 0.000 0.459 232 N N 0.777 119.629 118.700 0.253 0.000 2.422 232 N HA 0.593 5.343 4.740 0.016 0.000 0.264 232 N C -0.125 175.491 175.510 0.177 0.000 1.063 232 N CA 0.224 53.361 53.050 0.144 0.000 0.959 232 N CB 1.606 40.218 38.487 0.209 0.000 1.087 232 N HN 1.015 nan 8.380 nan 0.000 0.483 233 G N 0.345 109.208 108.800 0.104 0.000 3.039 233 G HA2 0.669 4.639 3.960 0.016 0.000 0.202 233 G HA3 0.669 4.639 3.960 0.016 0.000 0.202 233 G C -1.225 173.864 174.900 0.315 0.000 1.151 233 G CA -0.388 44.891 45.100 0.298 0.000 0.836 233 G HN 0.589 nan 8.290 nan 0.000 0.598 234 S N -1.530 114.455 115.700 0.475 0.000 2.656 234 S HA 0.660 5.140 4.470 0.016 0.000 0.273 234 S C -0.747 174.157 174.600 0.506 0.000 1.168 234 S CA -0.782 57.636 58.200 0.363 0.000 0.817 234 S CB 0.822 64.174 63.200 0.254 0.000 1.146 234 S HN 0.683 nan 8.310 nan 0.000 0.475 235 L N 1.590 123.004 121.223 0.318 0.000 2.483 235 L HA 0.259 4.609 4.340 0.016 0.000 0.276 235 L C 1.615 178.652 176.870 0.278 0.000 1.213 235 L CA 0.091 55.124 54.840 0.322 0.000 0.843 235 L CB 0.417 42.537 42.059 0.102 0.000 1.107 235 L HN 1.063 nan 8.230 nan 0.000 0.487 236 T N -3.053 111.688 114.554 0.312 0.000 3.163 236 T HA 0.168 4.528 4.350 0.016 0.000 0.252 236 T C 0.364 175.170 174.700 0.177 0.000 1.056 236 T CA -0.037 62.202 62.100 0.232 0.000 0.947 236 T CB -0.221 68.749 68.868 0.169 0.000 1.016 236 T HN 0.641 nan 8.240 nan 0.000 0.554 237 S N -0.475 115.162 115.700 -0.104 0.000 2.596 237 S HA 0.668 5.147 4.470 0.016 0.000 0.270 237 S C -3.450 170.548 174.600 -1.004 0.000 1.155 237 S CA -1.774 55.968 58.200 -0.763 0.000 0.827 237 S CB 1.297 64.061 63.200 -0.728 0.000 1.130 237 S HN -0.076 nan 8.310 nan 0.000 0.467 238 P HA 0.160 nan 4.420 nan 0.000 0.264 238 P C -1.964 174.778 177.300 -0.930 0.000 1.179 238 P CA -0.685 61.482 63.100 -1.555 0.000 0.763 238 P CB -0.189 29.964 31.700 -2.578 0.000 0.806 239 P HA 0.095 nan 4.420 nan 0.000 0.249 239 P C -0.429 176.727 177.300 -0.241 0.000 1.241 239 P CA 0.092 62.946 63.100 -0.410 0.000 0.781 239 P CB -0.459 31.182 31.700 -0.100 0.000 1.088 240 c N -2.158 116.289 118.600 -0.254 0.000 4.456 240 c HA -0.120 4.460 4.570 0.016 0.000 0.288 240 c C 0.695 174.792 174.090 0.011 0.000 1.374 240 c CA 0.653 56.937 56.329 -0.075 0.000 1.956 240 c CB -3.432 39.072 42.510 -0.010 0.000 1.255 240 c HN 0.315 nan 8.230 nan 0.000 0.788 241 T N 1.332 115.874 114.554 -0.019 0.000 2.849 241 T HA -0.018 4.342 4.350 0.016 0.000 0.289 241 T C 0.624 175.356 174.700 0.054 0.000 1.010 241 T CA 0.755 62.855 62.100 0.001 0.000 1.161 241 T CB 0.389 69.225 68.868 -0.055 0.000 0.989 241 T HN 0.347 nan 8.240 nan 0.000 0.523 242 D N 1.985 122.422 120.400 0.062 0.000 2.352 242 D HA 0.092 4.742 4.640 0.016 0.000 0.236 242 D C 1.325 177.678 176.300 0.089 0.000 1.148 242 D CA 0.186 54.244 54.000 0.096 0.000 0.844 242 D CB -0.003 40.850 40.800 0.088 0.000 0.933 242 D HN 0.721 nan 8.370 nan 0.000 0.507 243 T N -2.835 111.757 114.554 0.063 0.000 3.380 243 T HA 0.295 4.654 4.350 0.016 0.000 0.289 243 T C 0.081 174.795 174.700 0.024 0.000 1.012 243 T CA -0.455 61.674 62.100 0.050 0.000 0.944 243 T CB -0.078 68.811 68.868 0.035 0.000 1.172 243 T HN -0.245 nan 8.240 nan 0.000 0.502 244 V N 2.065 121.984 119.914 0.010 0.000 2.370 244 V HA 0.401 4.531 4.120 0.016 0.000 0.279 244 V C -0.560 175.432 176.094 -0.170 0.000 1.029 244 V CA -0.924 61.303 62.300 -0.122 0.000 0.870 244 V CB 1.245 32.952 31.823 -0.193 0.000 0.984 244 V HN 0.419 nan 8.190 nan 0.000 0.451 245 D N 4.110 124.376 120.400 -0.224 0.000 2.316 245 D HA 0.221 4.871 4.640 0.016 0.000 0.245 245 D C -0.524 175.561 176.300 -0.357 0.000 1.171 245 D CA 0.070 53.940 54.000 -0.216 0.000 0.856 245 D CB 0.935 41.646 40.800 -0.149 0.000 1.090 245 D HN 0.476 nan 8.370 nan 0.000 0.476 246 W N 2.347 123.423 121.300 -0.373 0.000 2.365 246 W HA 0.422 5.091 4.660 0.015 0.000 0.316 246 W C 0.346 176.720 176.519 -0.242 0.000 1.164 246 W CA -0.586 56.550 57.345 -0.347 0.000 1.204 246 W CB 0.849 30.012 29.460 -0.495 0.000 1.213 246 W HN 0.148 nan 8.180 nan 0.000 0.539 247 I N 4.294 124.844 120.570 -0.033 0.000 2.355 247 I HA 0.270 4.450 4.170 0.016 0.000 0.288 247 I C -0.657 175.320 176.117 -0.232 0.000 0.999 247 I CA -0.922 60.265 61.300 -0.189 0.000 1.163 247 I CB 0.961 38.663 38.000 -0.496 0.000 1.316 247 I HN -0.069 nan 8.210 nan 0.000 0.454 248 V N 7.132 126.968 119.914 -0.129 0.000 2.378 248 V HA 0.365 4.495 4.120 0.016 0.000 0.288 248 V C -0.185 175.828 176.094 -0.136 0.000 1.016 248 V CA -0.616 61.610 62.300 -0.124 0.000 0.840 248 V CB 1.118 32.935 31.823 -0.009 0.000 0.994 248 V HN 0.375 nan 8.190 nan 0.000 0.431 249 F N 3.173 123.151 119.950 0.047 0.000 2.443 249 F HA 0.275 4.812 4.527 0.016 0.000 0.353 249 F C 1.502 177.273 175.800 -0.048 0.000 1.101 249 F CA -0.009 57.990 58.000 -0.002 0.000 1.226 249 F CB 0.907 39.889 39.000 -0.029 0.000 1.140 249 F HN 0.470 nan 8.300 nan 0.000 0.557 250 K N 0.802 121.243 120.400 0.067 0.000 2.057 250 K HA -0.101 4.229 4.320 0.016 0.000 0.206 250 K C -0.034 176.584 176.600 0.029 0.000 1.050 250 K CA 0.954 57.249 56.287 0.014 0.000 0.935 250 K CB 0.035 32.468 32.500 -0.112 0.000 0.715 250 K HN 0.568 nan 8.250 nan 0.000 0.439 251 D N 1.454 121.864 120.400 0.016 0.000 2.345 251 D HA 0.017 4.667 4.640 0.016 0.000 0.247 251 D C -0.111 176.127 176.300 -0.104 0.000 1.108 251 D CA 0.206 54.184 54.000 -0.037 0.000 0.894 251 D CB 1.578 42.347 40.800 -0.051 0.000 1.203 251 D HN 0.288 nan 8.370 nan 0.000 0.430 252 T N -2.026 112.446 114.554 -0.136 0.000 2.927 252 T HA 0.563 4.922 4.350 0.016 0.000 0.281 252 T C 0.094 174.650 174.700 -0.239 0.000 0.998 252 T CA -0.865 61.093 62.100 -0.237 0.000 1.019 252 T CB 1.072 69.816 68.868 -0.207 0.000 1.061 252 T HN 0.017 nan 8.240 nan 0.000 0.518 253 V N 2.368 122.044 119.914 -0.397 0.000 2.483 253 V HA 0.552 4.682 4.120 0.016 0.000 0.295 253 V C 0.283 176.259 176.094 -0.197 0.000 1.035 253 V CA -0.839 61.243 62.300 -0.362 0.000 0.896 253 V CB 1.644 33.076 31.823 -0.652 0.000 0.986 253 V HN 1.178 nan 8.190 nan 0.000 0.447 254 S N 5.771 121.442 115.700 -0.047 0.000 2.475 254 S HA 0.854 5.333 4.470 0.016 0.000 0.298 254 S C -0.478 174.156 174.600 0.056 0.000 1.119 254 S CA -0.675 57.547 58.200 0.036 0.000 1.085 254 S CB 1.548 64.768 63.200 0.032 0.000 1.028 254 S HN 0.711 nan 8.310 nan 0.000 0.489 255 I N -0.824 119.789 120.570 0.072 0.000 3.108 255 I HA 0.758 4.938 4.170 0.016 0.000 0.312 255 I C 0.009 176.136 176.117 0.017 0.000 1.095 255 I CA -1.144 60.165 61.300 0.016 0.000 1.000 255 I CB 2.085 40.044 38.000 -0.069 0.000 1.229 255 I HN 0.683 nan 8.210 nan 0.000 0.454 256 S N 0.697 116.400 115.700 0.004 0.000 2.645 256 S HA 0.238 4.718 4.470 0.016 0.000 0.266 256 S C 0.743 175.339 174.600 -0.008 0.000 1.258 256 S CA -0.177 58.025 58.200 0.003 0.000 0.990 256 S CB 1.596 64.797 63.200 0.001 0.000 0.967 256 S HN 0.868 nan 8.310 nan 0.000 0.556 257 E N 0.472 120.668 120.200 -0.007 0.000 2.153 257 E HA -0.145 4.215 4.350 0.016 0.000 0.194 257 E C 1.997 178.580 176.600 -0.028 0.000 0.988 257 E CA 1.398 57.789 56.400 -0.014 0.000 0.811 257 E CB -0.223 29.470 29.700 -0.010 0.000 0.746 257 E HN 0.827 nan 8.360 nan 0.000 0.466 258 S N -0.204 115.477 115.700 -0.031 0.000 2.428 258 S HA -0.130 4.350 4.470 0.016 0.000 0.230 258 S C 1.875 176.436 174.600 -0.065 0.000 1.014 258 S CA 0.570 58.742 58.200 -0.046 0.000 0.957 258 S CB -0.112 63.064 63.200 -0.040 0.000 0.784 258 S HN 0.268 nan 8.310 nan 0.000 0.499 259 Q N 0.444 120.211 119.800 -0.056 0.000 2.083 259 Q HA 0.073 4.422 4.340 0.016 0.000 0.198 259 Q C 2.209 178.168 176.000 -0.068 0.000 0.969 259 Q CA 1.245 57.002 55.803 -0.077 0.000 0.838 259 Q CB -0.401 28.305 28.738 -0.053 0.000 0.900 259 Q HN 0.501 nan 8.270 nan 0.000 0.436 260 L N 0.833 122.038 121.223 -0.031 0.000 2.131 260 L HA -0.111 4.239 4.340 0.016 0.000 0.210 260 L C 2.119 178.996 176.870 0.011 0.000 1.092 260 L CA 1.841 56.690 54.840 0.015 0.000 0.759 260 L CB -0.638 41.403 42.059 -0.031 0.000 0.903 260 L HN 0.119 nan 8.230 nan 0.000 0.435 261 A N -0.605 122.181 122.820 -0.058 0.000 1.978 261 A HA -0.178 4.152 4.320 0.016 0.000 0.220 261 A C 2.333 179.820 177.584 -0.162 0.000 1.170 261 A CA 2.069 54.050 52.037 -0.093 0.000 0.636 261 A CB -1.396 17.551 19.000 -0.088 0.000 0.810 261 A HN 0.554 nan 8.150 nan 0.000 0.448 262 V N -3.550 116.222 119.914 -0.237 0.000 2.568 262 V HA -0.231 3.899 4.120 0.016 0.000 0.253 262 V C 2.132 177.927 176.094 -0.499 0.000 1.072 262 V CA 2.068 64.149 62.300 -0.364 0.000 1.084 262 V CB -1.312 30.231 31.823 -0.466 0.000 0.676 262 V HN 0.388 nan 8.190 nan 0.000 0.469 263 F N 0.293 119.904 119.950 -0.565 0.000 2.234 263 F HA -0.030 4.506 4.527 0.016 0.000 0.299 263 F C 2.486 177.842 175.800 -0.739 0.000 1.087 263 F CA 1.795 59.197 58.000 -0.996 0.000 1.340 263 F CB -0.785 37.230 39.000 -1.642 0.000 1.031 263 F HN 0.229 nan 8.300 nan 0.000 0.500 264 c N 0.134 118.585 118.600 -0.249 0.000 2.539 264 c HA 0.012 4.592 4.570 0.016 0.000 0.271 264 c C 2.006 176.039 174.090 -0.095 0.000 1.412 264 c CA 0.156 56.461 56.329 -0.039 0.000 1.729 264 c CB -1.213 41.279 42.510 -0.029 0.000 1.739 264 c HN 0.335 nan 8.230 nan 0.000 0.570 265 E N 0.518 120.664 120.200 -0.090 0.000 2.479 265 E HA 0.094 4.454 4.350 0.016 0.000 0.193 265 E C 0.564 177.311 176.600 0.244 0.000 1.049 265 E CA 0.229 56.657 56.400 0.047 0.000 0.870 265 E CB 0.246 29.925 29.700 -0.034 0.000 0.944 265 E HN 0.379 nan 8.360 nan 0.000 0.492 266 V N 2.655 122.681 119.914 0.187 0.000 2.686 266 V HA 0.020 4.150 4.120 0.016 0.000 0.295 266 V C 0.371 176.652 176.094 0.312 0.000 1.055 266 V CA -0.060 62.366 62.300 0.210 0.000 1.050 266 V CB 1.024 32.978 31.823 0.218 0.000 0.984 266 V HN 0.084 nan 8.190 nan 0.000 0.482 267 L N 3.804 125.155 121.223 0.212 0.000 2.334 267 L HA 0.708 5.058 4.340 0.016 0.000 0.272 267 L C 0.156 177.145 176.870 0.198 0.000 1.020 267 L CA 0.329 55.249 54.840 0.133 0.000 0.812 267 L CB 1.634 43.717 42.059 0.039 0.000 1.264 267 L HN 0.845 nan 8.230 nan 0.000 0.439 268 T N 2.024 116.639 114.554 0.101 0.000 2.787 268 T HA 0.675 5.035 4.350 0.016 0.000 0.297 268 T C -1.123 173.457 174.700 -0.198 0.000 1.221 268 T CA -0.576 61.572 62.100 0.080 0.000 1.006 268 T CB 1.350 70.291 68.868 0.123 0.000 1.328 268 T HN 0.319 nan 8.240 nan 0.000 0.509 269 M N 2.849 122.203 119.600 -0.409 0.000 2.456 269 M HA 0.477 4.967 4.480 0.016 0.000 0.324 269 M C -0.702 175.449 176.300 -0.248 0.000 1.124 269 M CA -0.615 54.428 55.300 -0.429 0.000 0.959 269 M CB 1.424 33.589 32.600 -0.725 0.000 1.692 269 M HN 0.798 nan 8.290 nan 0.000 0.444 270 Q N 1.116 120.814 119.800 -0.170 0.000 2.345 270 Q HA 0.611 4.961 4.340 0.016 0.000 0.275 270 Q C -1.350 174.599 176.000 -0.085 0.000 1.063 270 Q CA -1.014 54.722 55.803 -0.111 0.000 0.819 270 Q CB 2.447 31.143 28.738 -0.070 0.000 1.356 270 Q HN 0.526 nan 8.270 nan 0.000 0.418 271 Q N 1.397 121.159 119.800 -0.063 0.000 2.314 271 Q HA 0.314 4.664 4.340 0.016 0.000 0.257 271 Q C -1.219 174.763 176.000 -0.030 0.000 0.975 271 Q CA 0.181 55.962 55.803 -0.036 0.000 0.933 271 Q CB 1.374 30.103 28.738 -0.016 0.000 1.195 271 Q HN 0.620 nan 8.270 nan 0.000 0.426 272 S N 4.020 119.701 115.700 -0.031 0.000 2.601 272 S HA 0.682 5.162 4.470 0.016 0.000 0.312 272 S C 0.342 174.907 174.600 -0.058 0.000 1.107 272 S CA 0.295 58.472 58.200 -0.039 0.000 1.129 272 S CB -0.219 62.960 63.200 -0.034 0.000 0.982 272 S HN 1.133 nan 8.310 nan 0.000 0.469 273 G N 4.407 113.147 108.800 -0.101 0.000 2.574 273 G HA2 -0.330 3.640 3.960 0.016 0.000 0.286 273 G HA3 -0.330 3.640 3.960 0.016 0.000 0.286 273 G C -0.049 174.770 174.900 -0.135 0.000 1.212 273 G CA 0.651 45.617 45.100 -0.223 0.000 0.979 273 G HN 0.758 nan 8.290 nan 0.000 0.557 274 Y N 0.641 120.937 120.300 -0.007 0.000 2.470 274 Y HA 0.502 5.061 4.550 0.015 0.000 0.302 274 Y C 1.155 177.046 175.900 -0.014 0.000 1.194 274 Y CA -0.063 58.032 58.100 -0.009 0.000 1.271 274 Y CB -0.182 38.274 38.460 -0.006 0.000 1.092 274 Y HN 0.365 nan 8.280 nan 0.000 0.513 275 V N 1.041 121.013 119.914 0.096 0.000 2.656 275 V HA 0.338 4.468 4.120 0.016 0.000 0.307 275 V C -0.467 175.631 176.094 0.007 0.000 1.051 275 V CA -1.142 61.185 62.300 0.046 0.000 0.893 275 V CB 2.177 34.016 31.823 0.026 0.000 0.999 275 V HN -0.013 nan 8.190 nan 0.000 0.426 276 M N 5.980 125.574 119.600 -0.011 0.000 2.129 276 M HA 0.691 5.181 4.480 0.016 0.000 0.348 276 M C -1.196 175.066 176.300 -0.064 0.000 1.116 276 M CA 0.101 55.373 55.300 -0.045 0.000 1.022 276 M CB 0.486 33.054 32.600 -0.053 0.000 1.599 276 M HN 0.532 nan 8.290 nan 0.000 0.449 277 L N 3.897 125.072 121.223 -0.081 0.000 2.333 277 L HA 0.683 5.033 4.340 0.016 0.000 0.263 277 L C -0.521 176.276 176.870 -0.123 0.000 1.014 277 L CA -0.863 53.926 54.840 -0.085 0.000 0.820 277 L CB 1.921 43.943 42.059 -0.061 0.000 1.352 277 L HN 0.708 nan 8.230 nan 0.000 0.421 278 M N 1.458 120.982 119.600 -0.125 0.000 2.233 278 M HA 0.427 4.917 4.480 0.016 0.000 0.355 278 M C -1.450 174.765 176.300 -0.141 0.000 1.191 278 M CA 0.227 55.434 55.300 -0.154 0.000 1.101 278 M CB 1.193 33.703 32.600 -0.150 0.000 1.592 278 M HN 0.659 nan 8.290 nan 0.000 0.461 279 D N 1.947 122.265 120.400 -0.137 0.000 2.626 279 D HA 0.305 4.955 4.640 0.016 0.000 0.278 279 D C -1.731 174.502 176.300 -0.111 0.000 1.211 279 D CA -0.224 53.703 54.000 -0.123 0.000 0.903 279 D CB 1.222 42.008 40.800 -0.024 0.000 1.408 279 D HN 0.446 nan 8.370 nan 0.000 0.454 280 Y N 0.344 120.683 120.300 0.066 0.000 2.411 280 Y HA 0.224 4.786 4.550 0.020 0.000 0.333 280 Y C 0.630 176.620 175.900 0.150 0.000 1.186 280 Y CA -0.262 57.905 58.100 0.111 0.000 1.381 280 Y CB 0.476 39.002 38.460 0.110 0.000 1.273 280 Y HN 0.140 nan 8.280 nan 0.000 0.546 281 L N 4.860 126.327 121.223 0.407 0.000 2.325 281 L HA 0.285 4.635 4.340 0.016 0.000 0.284 281 L C -0.760 176.388 176.870 0.465 0.000 1.089 281 L CA 0.024 55.084 54.840 0.367 0.000 0.836 281 L CB -0.231 42.091 42.059 0.439 0.000 1.184 281 L HN 0.658 nan 8.230 nan 0.000 0.444 282 Q N 3.718 123.652 119.800 0.222 0.000 2.456 282 Q HA 0.407 4.757 4.340 0.016 0.000 0.284 282 Q C -0.442 175.515 176.000 -0.071 0.000 1.061 282 Q CA -1.085 54.821 55.803 0.171 0.000 0.799 282 Q CB 1.759 30.623 28.738 0.210 0.000 1.445 282 Q HN 0.569 nan 8.270 nan 0.000 0.411 283 N N 2.313 120.961 118.700 -0.087 0.000 2.725 283 N HA -0.156 4.594 4.740 0.016 0.000 0.251 283 N C -0.869 174.275 175.510 -0.609 0.000 1.031 283 N CA 0.844 53.783 53.050 -0.184 0.000 0.720 283 N CB -1.189 37.177 38.487 -0.203 0.000 0.930 283 N HN 0.696 nan 8.380 nan 0.000 0.543 284 N N 0.305 118.677 118.700 -0.546 0.000 3.331 284 N HA 0.188 4.937 4.740 0.016 0.000 0.303 284 N C -0.476 174.673 175.510 -0.602 0.000 1.326 284 N CA -0.388 52.273 53.050 -0.648 0.000 1.207 284 N CB -0.757 37.462 38.487 -0.447 0.000 1.477 284 N HN 0.363 nan 8.380 nan 0.000 0.541 285 F N -1.900 117.531 119.950 -0.865 0.000 2.576 285 F HA 0.589 5.127 4.527 0.017 0.000 0.313 285 F C 0.057 175.529 175.800 -0.546 0.000 1.078 285 F CA -1.538 56.127 58.000 -0.558 0.000 0.921 285 F CB 1.387 40.205 39.000 -0.304 0.000 1.232 285 F HN -0.108 nan 8.300 nan 0.000 0.459 286 R N 1.955 122.452 120.500 -0.005 0.000 2.441 286 R HA 0.219 4.569 4.340 0.016 0.000 0.284 286 R C -0.163 176.181 176.300 0.074 0.000 1.070 286 R CA -0.496 55.662 56.100 0.097 0.000 1.047 286 R CB 0.734 31.152 30.300 0.197 0.000 1.016 286 R HN 0.728 nan 8.270 nan 0.000 0.477 287 E N 2.476 122.675 120.200 -0.002 0.000 2.409 287 E HA -0.041 4.319 4.350 0.016 0.000 0.257 287 E C -0.283 176.257 176.600 -0.100 0.000 1.150 287 E CA 0.174 56.564 56.400 -0.016 0.000 0.942 287 E CB 0.514 30.171 29.700 -0.072 0.000 0.979 287 E HN 0.536 nan 8.360 nan 0.000 0.447 288 Q N 0.892 120.603 119.800 -0.148 0.000 2.394 288 Q HA 0.096 4.446 4.340 0.016 0.000 0.248 288 Q C -0.091 175.747 176.000 -0.271 0.000 0.992 288 Q CA -0.173 55.501 55.803 -0.216 0.000 0.888 288 Q CB 0.739 29.336 28.738 -0.235 0.000 1.257 288 Q HN 0.223 nan 8.270 nan 0.000 0.462 289 Q N 1.097 120.738 119.800 -0.265 0.000 2.301 289 Q HA 0.293 4.643 4.340 0.016 0.000 0.267 289 Q C -1.098 174.674 176.000 -0.380 0.000 1.035 289 Q CA -0.642 54.999 55.803 -0.270 0.000 0.856 289 Q CB 0.886 29.571 28.738 -0.089 0.000 1.337 289 Q HN 0.515 nan 8.270 nan 0.000 0.450 290 Y N 1.127 121.192 120.300 -0.392 0.000 2.597 290 Y HA -0.044 4.516 4.550 0.016 0.000 0.336 290 Y C 1.643 177.189 175.900 -0.590 0.000 1.216 290 Y CA 0.540 58.251 58.100 -0.648 0.000 1.463 290 Y CB 0.456 38.148 38.460 -1.281 0.000 1.303 290 Y HN 0.486 nan 8.280 nan 0.000 0.576 291 K N 1.899 122.160 120.400 -0.231 0.000 2.148 291 K HA -0.092 4.238 4.320 0.016 0.000 0.204 291 K C -0.303 176.333 176.600 0.059 0.000 1.050 291 K CA 0.687 56.916 56.287 -0.096 0.000 0.942 291 K CB -0.113 32.331 32.500 -0.094 0.000 0.724 291 K HN 0.624 nan 8.250 nan 0.000 0.446 292 F N 0.863 120.861 119.950 0.080 0.000 2.943 292 F HA -0.298 4.238 4.527 0.016 0.000 0.258 292 F C 0.450 176.270 175.800 0.034 0.000 0.995 292 F CA 0.905 58.932 58.000 0.045 0.000 0.896 292 F CB -2.764 36.271 39.000 0.058 0.000 0.821 292 F HN 0.063 nan 8.300 nan 0.000 0.828 293 S N -2.993 112.808 115.700 0.168 0.000 2.765 293 S HA -0.271 4.209 4.470 0.016 0.000 0.266 293 S C 0.796 175.445 174.600 0.082 0.000 1.302 293 S CA 0.907 59.169 58.200 0.103 0.000 1.274 293 S CB -0.717 62.545 63.200 0.104 0.000 1.559 293 S HN 0.677 nan 8.310 nan 0.000 0.658 294 R N 1.416 121.978 120.500 0.103 0.000 2.623 294 R HA 0.213 4.563 4.340 0.016 0.000 0.271 294 R C 0.355 176.650 176.300 -0.007 0.000 1.043 294 R CA 0.289 56.444 56.100 0.092 0.000 1.083 294 R CB 0.219 30.607 30.300 0.148 0.000 0.974 294 R HN 0.240 nan 8.270 nan 0.000 0.436 295 Q N 1.411 121.171 119.800 -0.067 0.000 2.235 295 Q HA 0.336 4.686 4.340 0.016 0.000 0.256 295 Q C -0.752 175.025 176.000 -0.372 0.000 0.951 295 Q CA -0.611 55.017 55.803 -0.292 0.000 0.890 295 Q CB 2.305 30.740 28.738 -0.505 0.000 1.279 295 Q HN 0.304 nan 8.270 nan 0.000 0.444 296 V N 3.178 122.865 119.914 -0.377 0.000 2.435 296 V HA 0.437 4.567 4.120 0.016 0.000 0.290 296 V C -0.481 175.428 176.094 -0.309 0.000 1.030 296 V CA -0.513 61.649 62.300 -0.230 0.000 0.881 296 V CB 0.609 32.325 31.823 -0.178 0.000 0.983 296 V HN 0.517 nan 8.190 nan 0.000 0.445 297 F N 2.196 122.244 119.950 0.164 0.000 2.432 297 F HA 0.689 5.226 4.527 0.016 0.000 0.329 297 F C 0.604 176.514 175.800 0.183 0.000 1.076 297 F CA -0.308 57.778 58.000 0.143 0.000 1.018 297 F CB 1.981 41.058 39.000 0.129 0.000 1.201 297 F HN 0.453 nan 8.300 nan 0.000 0.489 298 S N 0.894 116.774 115.700 0.299 0.000 2.536 298 S HA 0.577 5.057 4.470 0.016 0.000 0.287 298 S C -0.519 174.054 174.600 -0.044 0.000 1.101 298 S CA -0.766 57.529 58.200 0.158 0.000 0.950 298 S CB 0.964 64.305 63.200 0.235 0.000 1.056 298 S HN 0.769 nan 8.310 nan 0.000 0.481 299 S N 3.405 118.887 115.700 -0.363 0.000 2.589 299 S HA 0.372 4.852 4.470 0.016 0.000 0.265 299 S C -0.651 173.881 174.600 -0.114 0.000 1.342 299 S CA -0.411 57.545 58.200 -0.407 0.000 1.005 299 S CB 0.236 62.905 63.200 -0.885 0.000 0.909 299 S HN 0.833 nan 8.310 nan 0.000 0.555 300 Y N 1.419 121.625 120.300 -0.156 0.000 2.328 300 Y HA 0.533 5.093 4.550 0.016 0.000 0.336 300 Y C 0.088 175.947 175.900 -0.068 0.000 0.960 300 Y CA -0.144 57.907 58.100 -0.083 0.000 1.134 300 Y CB 1.267 39.700 38.460 -0.044 0.000 1.166 300 Y HN 1.131 nan 8.280 nan 0.000 0.464 301 T N 0.000 114.165 114.554 -0.649 0.000 3.816 301 T HA 0.000 4.360 4.350 0.016 0.000 0.228 301 T CA 0.000 61.787 62.100 -0.522 0.000 1.349 301 T CB 0.000 68.716 68.868 -0.253 0.000 0.612 301 T HN 0.000 nan 8.240 nan 0.000 0.658