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 2rfa_1_A DATA FIRST_RESID 44 DATA SEQUENCE IWESPLLLAA KENDVQALSK LLKFEGCEVH QRGAMGETAL HIAALYDNLE DATA SEQUENCE AAMVLMEAAP ELVFEPMTSE LYEGQTALHI AVINQNVNLV RALLARGASV DATA SEQUENCE SARATGSVFH YRPHNLIYYG EHPLSFAACV GSEEIVRLLI EHGADIRAQD DATA SEQUENCE SLGNTVLHIL ILQPNKTFAC QMYNLLLSYD GGDHLKSLEL VPNNQGLTPF DATA SEQUENCE KLAGVEGNIV MFQHLMQKRK HI 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 44 I HA 0.000 nan 4.170 nan 0.000 0.288 44 I C 0.000 176.169 176.117 0.086 0.000 1.063 44 I CA 0.000 61.344 61.300 0.073 0.000 1.566 44 I CB 0.000 38.059 38.000 0.098 0.000 1.214 45 W N 4.502 125.800 121.300 -0.004 0.000 2.331 45 W HA -0.089 4.571 4.660 -0.000 0.000 0.291 45 W C 1.686 178.203 176.519 -0.002 0.000 1.214 45 W CA 1.996 59.338 57.345 -0.006 0.000 1.228 45 W CB -0.248 29.210 29.460 -0.003 0.000 1.135 45 W HN 0.074 nan 8.180 nan 0.000 0.537 46 E N 0.177 119.996 120.200 -0.634 0.000 2.385 46 E HA -0.030 4.319 4.350 -0.001 0.000 0.194 46 E C 0.453 176.887 176.600 -0.277 0.000 1.013 46 E CA 0.777 56.787 56.400 -0.650 0.000 0.866 46 E CB 0.006 29.247 29.700 -0.765 0.000 0.832 46 E HN 0.136 nan 8.360 nan 0.000 0.500 47 S N 1.508 117.111 115.700 -0.161 0.000 2.438 47 S HA 0.249 4.718 4.470 -0.001 0.000 0.316 47 S C -2.019 172.560 174.600 -0.035 0.000 1.084 47 S CA -1.881 56.271 58.200 -0.080 0.000 1.107 47 S CB 1.417 64.587 63.200 -0.050 0.000 0.981 47 S HN -0.259 nan 8.310 nan 0.000 0.466 48 P HA -0.085 nan 4.420 nan 0.000 0.216 48 P C 1.419 178.729 177.300 0.016 0.000 1.150 48 P CA 0.492 63.596 63.100 0.007 0.000 0.837 48 P CB 0.133 31.846 31.700 0.022 0.000 0.786 49 L N -1.127 120.107 121.223 0.018 0.000 2.044 49 L HA -0.078 4.262 4.340 -0.001 0.000 0.205 49 L C 2.247 179.122 176.870 0.009 0.000 1.075 49 L CA 1.622 56.475 54.840 0.022 0.000 0.747 49 L CB -1.140 40.938 42.059 0.032 0.000 0.903 49 L HN -0.155 nan 8.230 nan 0.000 0.435 50 L N -1.291 119.936 121.223 0.007 0.000 2.083 50 L HA -0.203 4.137 4.340 -0.001 0.000 0.209 50 L C 2.467 179.329 176.870 -0.014 0.000 1.083 50 L CA 0.877 55.721 54.840 0.006 0.000 0.752 50 L CB -0.737 41.331 42.059 0.015 0.000 0.899 50 L HN 0.339 nan 8.230 nan 0.000 0.433 51 L N 0.374 121.592 121.223 -0.009 0.000 2.056 51 L HA -0.094 4.245 4.340 -0.001 0.000 0.207 51 L C 2.652 179.497 176.870 -0.042 0.000 1.078 51 L CA 1.961 56.789 54.840 -0.020 0.000 0.749 51 L CB -0.745 41.324 42.059 0.016 0.000 0.901 51 L HN 0.126 nan 8.230 nan 0.000 0.433 52 A N -0.453 122.355 122.820 -0.020 0.000 1.933 52 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 52 A C 2.452 180.013 177.584 -0.037 0.000 1.175 52 A CA 1.820 53.844 52.037 -0.021 0.000 0.628 52 A CB -1.145 17.854 19.000 -0.003 0.000 0.814 52 A HN 0.572 nan 8.150 nan 0.000 0.444 53 A N -0.201 122.598 122.820 -0.035 0.000 1.902 53 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 53 A C 2.160 179.695 177.584 -0.082 0.000 1.181 53 A CA 1.950 53.967 52.037 -0.033 0.000 0.623 53 A CB -0.461 18.534 19.000 -0.009 0.000 0.818 53 A HN 0.534 nan 8.150 nan 0.000 0.443 54 K N -0.015 120.280 120.400 -0.175 0.000 2.097 54 K HA -0.163 4.157 4.320 -0.001 0.000 0.206 54 K C 1.445 177.841 176.600 -0.340 0.000 1.049 54 K CA 1.717 57.731 56.287 -0.455 0.000 0.933 54 K CB -0.169 32.006 32.500 -0.541 0.000 0.717 54 K HN 0.625 nan 8.250 nan 0.000 0.442 55 E N 0.285 120.379 120.200 -0.177 0.000 2.502 55 E HA -0.061 4.288 4.350 -0.001 0.000 0.194 55 E C -0.041 176.526 176.600 -0.055 0.000 1.062 55 E CA -0.146 56.193 56.400 -0.103 0.000 0.867 55 E CB -0.011 29.649 29.700 -0.065 0.000 0.888 55 E HN 0.299 nan 8.360 nan 0.000 0.510 56 N N 2.037 120.709 118.700 -0.047 0.000 2.735 56 N HA -0.176 4.563 4.740 -0.001 0.000 0.248 56 N C -1.226 174.275 175.510 -0.014 0.000 1.083 56 N CA 0.652 53.691 53.050 -0.017 0.000 0.703 56 N CB -0.984 37.503 38.487 -0.001 0.000 1.005 56 N HN 0.131 nan 8.380 nan 0.000 0.550 57 D N 0.083 120.472 120.400 -0.019 0.000 2.494 57 D HA 0.234 4.874 4.640 -0.001 0.000 0.217 57 D C 1.330 177.624 176.300 -0.011 0.000 1.153 57 D CA -0.302 53.690 54.000 -0.013 0.000 0.954 57 D CB 0.351 41.144 40.800 -0.012 0.000 1.034 57 D HN 0.070 nan 8.370 nan 0.000 0.518 58 V N 3.630 123.538 119.914 -0.010 0.000 2.343 58 V HA -0.278 3.842 4.120 -0.001 0.000 0.247 58 V C 2.415 178.499 176.094 -0.016 0.000 1.051 58 V CA 1.717 64.010 62.300 -0.012 0.000 1.036 58 V CB -0.373 31.444 31.823 -0.011 0.000 0.654 58 V HN 0.545 nan 8.190 nan 0.000 0.451 59 Q N -0.209 119.582 119.800 -0.015 0.000 2.050 59 Q HA -0.181 4.159 4.340 -0.001 0.000 0.202 59 Q C 2.462 178.449 176.000 -0.022 0.000 0.980 59 Q CA 1.839 57.631 55.803 -0.020 0.000 0.840 59 Q CB -0.455 28.274 28.738 -0.015 0.000 0.898 59 Q HN 0.669 nan 8.270 nan 0.000 0.424 60 A N 0.984 123.798 122.820 -0.010 0.000 1.883 60 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 60 A C 2.110 179.693 177.584 -0.002 0.000 1.186 60 A CA 1.208 53.245 52.037 -0.001 0.000 0.624 60 A CB -0.802 18.203 19.000 0.009 0.000 0.822 60 A HN 0.291 nan 8.150 nan 0.000 0.444 61 L N -0.352 120.867 121.223 -0.006 0.000 2.012 61 L HA -0.212 4.128 4.340 -0.001 0.000 0.210 61 L C 2.901 179.759 176.870 -0.020 0.000 1.073 61 L CA 1.690 56.528 54.840 -0.004 0.000 0.748 61 L CB -0.491 41.564 42.059 -0.006 0.000 0.891 61 L HN 0.353 nan 8.230 nan 0.000 0.431 62 S N -0.497 115.182 115.700 -0.035 0.000 2.382 62 S HA -0.172 4.297 4.470 -0.001 0.000 0.228 62 S C 1.909 176.445 174.600 -0.107 0.000 1.027 62 S CA 1.208 59.374 58.200 -0.056 0.000 0.991 62 S CB -0.125 63.045 63.200 -0.051 0.000 0.823 62 S HN 0.361 nan 8.310 nan 0.000 0.469 63 K N 0.778 121.105 120.400 -0.122 0.000 2.155 63 K HA 0.089 4.409 4.320 -0.001 0.000 0.203 63 K C 1.947 178.333 176.600 -0.356 0.000 1.052 63 K CA 0.744 56.885 56.287 -0.243 0.000 0.948 63 K CB -0.262 32.141 32.500 -0.161 0.000 0.728 63 K HN 0.296 nan 8.250 nan 0.000 0.448 64 L N 0.678 121.850 121.223 -0.083 0.000 2.072 64 L HA -0.145 4.195 4.340 -0.001 0.000 0.205 64 L C 2.198 179.123 176.870 0.091 0.000 1.079 64 L CA 0.972 55.887 54.840 0.124 0.000 0.752 64 L CB -0.301 41.845 42.059 0.145 0.000 0.906 64 L HN 0.128 nan 8.230 nan 0.000 0.436 65 L N 0.172 121.396 121.223 0.001 0.000 2.217 65 L HA -0.170 4.169 4.340 -0.001 0.000 0.211 65 L C 2.541 179.402 176.870 -0.016 0.000 1.107 65 L CA 1.047 55.896 54.840 0.016 0.000 0.783 65 L CB -0.412 41.649 42.059 0.003 0.000 0.919 65 L HN 0.333 nan 8.230 nan 0.000 0.442 66 K N -0.412 119.915 120.400 -0.122 0.000 2.365 66 K HA -0.119 4.200 4.320 -0.001 0.000 0.199 66 K C 1.773 178.317 176.600 -0.093 0.000 1.045 66 K CA 1.162 57.365 56.287 -0.141 0.000 0.962 66 K CB -0.348 32.021 32.500 -0.219 0.000 0.759 66 K HN 0.139 nan 8.250 nan 0.000 0.469 67 F N 1.695 121.647 119.950 0.003 0.000 2.084 67 F HA -0.064 4.463 4.527 0.000 0.000 0.296 67 F C 0.268 176.068 175.800 0.001 0.000 1.111 67 F CA 0.894 58.895 58.000 0.001 0.000 1.224 67 F CB -0.100 38.901 39.000 0.000 0.000 0.991 67 F HN 0.037 nan 8.300 nan 0.000 0.471 68 E N -0.443 119.881 120.200 0.207 0.000 2.389 68 E HA -0.216 4.134 4.350 -0.001 0.000 0.243 68 E C 0.656 177.320 176.600 0.106 0.000 1.154 68 E CA 0.253 56.726 56.400 0.123 0.000 0.723 68 E CB -1.552 28.194 29.700 0.076 0.000 1.261 68 E HN 0.588 nan 8.360 nan 0.000 0.390 69 G N -0.592 108.292 108.800 0.141 0.000 2.907 69 G HA2 0.054 4.014 3.960 -0.001 0.000 0.200 69 G HA3 0.054 4.014 3.960 -0.001 0.000 0.200 69 G C 0.742 175.635 174.900 -0.012 0.000 1.101 69 G CA 0.141 45.224 45.100 -0.029 0.000 0.806 69 G HN 0.613 nan 8.290 nan 0.000 0.640 70 C N 1.535 120.882 119.300 0.077 0.000 2.653 70 C HA 0.613 5.073 4.460 -0.001 0.000 0.421 70 C C 0.180 175.208 174.990 0.063 0.000 1.334 70 C CA -1.224 57.835 59.018 0.068 0.000 1.885 70 C CB 0.600 28.404 27.740 0.107 0.000 2.645 70 C HN 0.343 nan 8.230 nan 0.000 0.601 71 E N 1.971 122.199 120.200 0.047 0.000 2.152 71 E HA 0.251 4.601 4.350 -0.001 0.000 0.285 71 E C 0.492 177.147 176.600 0.091 0.000 1.043 71 E CA -0.060 56.376 56.400 0.059 0.000 0.839 71 E CB 1.360 31.087 29.700 0.046 0.000 1.069 71 E HN 0.643 nan 8.360 nan 0.000 0.399 72 V N 5.480 125.466 119.914 0.121 0.000 2.809 72 V HA -0.152 3.968 4.120 -0.001 0.000 0.256 72 V C 0.877 177.093 176.094 0.203 0.000 1.080 72 V CA 1.571 63.960 62.300 0.149 0.000 1.102 72 V CB -0.413 31.506 31.823 0.160 0.000 0.705 72 V HN 0.763 nan 8.190 nan 0.000 0.475 73 H N 0.052 119.138 119.070 0.028 0.000 2.524 73 H HA 0.146 4.702 4.556 -0.001 0.000 0.280 73 H C 0.980 176.330 175.328 0.036 0.000 1.018 73 H CA -0.258 55.810 56.048 0.033 0.000 1.165 73 H CB 0.213 29.996 29.762 0.035 0.000 1.411 73 H HN 0.676 nan 8.280 nan 0.000 0.569 74 Q N 1.294 121.161 119.800 0.113 0.000 2.432 74 Q HA 0.194 4.534 4.340 -0.001 0.000 0.264 74 Q C -0.489 175.544 176.000 0.054 0.000 1.035 74 Q CA 0.139 55.983 55.803 0.068 0.000 0.908 74 Q CB 1.110 29.873 28.738 0.042 0.000 1.280 74 Q HN 0.228 nan 8.270 nan 0.000 0.455 75 R N 0.696 121.226 120.500 0.049 0.000 2.807 75 R HA 0.533 4.873 4.340 -0.001 0.000 0.276 75 R C -0.082 176.241 176.300 0.039 0.000 0.979 75 R CA -0.447 55.684 56.100 0.052 0.000 0.928 75 R CB 2.031 32.368 30.300 0.062 0.000 1.191 75 R HN 0.875 nan 8.270 nan 0.000 0.471 76 G N -0.024 108.803 108.800 0.044 0.000 2.553 76 G HA2 0.304 4.263 3.960 -0.001 0.000 0.278 76 G HA3 0.304 4.263 3.960 -0.001 0.000 0.278 76 G C 0.788 175.711 174.900 0.038 0.000 1.349 76 G CA 0.118 45.240 45.100 0.038 0.000 1.037 76 G HN 0.634 nan 8.290 nan 0.000 0.508 77 A N -0.809 122.037 122.820 0.043 0.000 2.019 77 A HA -0.021 4.298 4.320 -0.001 0.000 0.219 77 A C 2.066 179.683 177.584 0.054 0.000 1.164 77 A CA 1.374 53.439 52.037 0.047 0.000 0.644 77 A CB -0.243 18.791 19.000 0.056 0.000 0.805 77 A HN 0.394 nan 8.150 nan 0.000 0.449 78 M N -1.030 118.602 119.600 0.054 0.000 2.568 78 M HA 0.165 4.645 4.480 -0.001 0.000 0.226 78 M C 1.296 177.625 176.300 0.049 0.000 1.148 78 M CA 0.652 55.998 55.300 0.076 0.000 1.007 78 M CB -0.865 31.773 32.600 0.063 0.000 1.651 78 M HN 0.728 nan 8.290 nan 0.000 0.488 79 G N 2.083 110.906 108.800 0.038 0.000 2.160 79 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.244 79 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.244 79 G C -0.067 174.846 174.900 0.021 0.000 1.022 79 G CA 0.395 45.517 45.100 0.038 0.000 0.741 79 G HN 0.603 nan 8.290 nan 0.000 0.508 80 E N 0.939 121.150 120.200 0.018 0.000 2.231 80 E HA 0.578 4.927 4.350 -0.001 0.000 0.277 80 E C 0.524 177.247 176.600 0.205 0.000 0.999 80 E CA 0.060 56.499 56.400 0.066 0.000 0.827 80 E CB 1.218 30.904 29.700 -0.023 0.000 1.101 80 E HN 0.568 nan 8.360 nan 0.000 0.393 81 T N -0.979 113.822 114.554 0.412 0.000 2.824 81 T HA 0.483 4.833 4.350 -0.001 0.000 0.277 81 T C 1.319 176.056 174.700 0.062 0.000 0.975 81 T CA -0.130 62.036 62.100 0.110 0.000 0.966 81 T CB 1.254 70.065 68.868 -0.094 0.000 1.054 81 T HN 0.539 nan 8.240 nan 0.000 0.533 82 A N 0.376 123.198 122.820 0.004 0.000 1.978 82 A HA -0.000 4.319 4.320 -0.001 0.000 0.220 82 A C 2.130 179.706 177.584 -0.013 0.000 1.170 82 A CA 1.600 53.640 52.037 0.006 0.000 0.636 82 A CB -1.016 17.983 19.000 -0.002 0.000 0.810 82 A HN 0.818 nan 8.150 nan 0.000 0.448 83 L N -0.932 120.238 121.223 -0.088 0.000 2.109 83 L HA -0.051 4.289 4.340 -0.001 0.000 0.207 83 L C 2.150 178.966 176.870 -0.089 0.000 1.086 83 L CA 2.174 56.941 54.840 -0.121 0.000 0.760 83 L CB -0.763 41.175 42.059 -0.202 0.000 0.910 83 L HN 0.557 nan 8.230 nan 0.000 0.437 84 H N -1.181 117.884 119.070 -0.008 0.000 2.353 84 H HA -0.146 4.410 4.556 -0.001 0.000 0.300 84 H C 2.097 177.445 175.328 0.034 0.000 1.090 84 H CA 1.681 57.731 56.048 0.004 0.000 1.327 84 H CB 0.047 29.805 29.762 -0.007 0.000 1.383 84 H HN 0.216 nan 8.280 nan 0.000 0.508 85 I N 0.801 121.482 120.570 0.185 0.000 2.179 85 I HA -0.223 3.947 4.170 -0.001 0.000 0.242 85 I C 2.708 178.959 176.117 0.222 0.000 1.088 85 I CA 1.247 62.670 61.300 0.205 0.000 1.357 85 I CB -1.421 36.664 38.000 0.141 0.000 1.051 85 I HN 0.301 nan 8.210 nan 0.000 0.409 86 A N 1.003 123.894 122.820 0.118 0.000 1.917 86 A HA -0.199 4.121 4.320 -0.001 0.000 0.219 86 A C 2.578 180.228 177.584 0.110 0.000 1.182 86 A CA 2.399 54.495 52.037 0.099 0.000 0.633 86 A CB -0.891 18.130 19.000 0.035 0.000 0.819 86 A HN 0.438 nan 8.150 nan 0.000 0.448 87 A N -0.507 122.362 122.820 0.082 0.000 1.902 87 A HA -0.043 4.276 4.320 -0.001 0.000 0.217 87 A C 2.195 179.820 177.584 0.069 0.000 1.181 87 A CA 1.527 53.602 52.037 0.064 0.000 0.623 87 A CB -0.614 18.420 19.000 0.056 0.000 0.818 87 A HN 0.476 nan 8.150 nan 0.000 0.443 88 L N -2.301 118.968 121.223 0.076 0.000 2.046 88 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 88 L C 2.173 178.960 176.870 -0.138 0.000 1.077 88 L CA 1.357 56.175 54.840 -0.038 0.000 0.747 88 L CB -0.454 41.556 42.059 -0.081 0.000 0.896 88 L HN 0.505 nan 8.230 nan 0.000 0.432 89 Y N -1.065 119.245 120.300 0.017 0.000 2.529 89 Y HA -0.049 4.501 4.550 -0.001 0.000 0.290 89 Y C 0.536 176.444 175.900 0.013 0.000 1.177 89 Y CA 0.122 58.231 58.100 0.014 0.000 1.305 89 Y CB -0.130 38.338 38.460 0.014 0.000 1.047 89 Y HN 0.146 nan 8.280 nan 0.000 0.522 90 D N 0.602 121.064 120.400 0.103 0.000 2.746 90 D HA -0.201 4.439 4.640 -0.001 0.000 0.236 90 D C -1.220 175.123 176.300 0.071 0.000 1.129 90 D CA 0.390 54.429 54.000 0.064 0.000 0.691 90 D CB -1.349 39.475 40.800 0.041 0.000 1.077 90 D HN 0.203 nan 8.370 nan 0.000 0.432 91 N N 1.027 119.778 118.700 0.084 0.000 2.918 91 N HA 0.155 4.894 4.740 -0.001 0.000 0.247 91 N C 1.235 176.764 175.510 0.031 0.000 1.117 91 N CA -0.420 52.666 53.050 0.059 0.000 1.005 91 N CB 1.026 39.551 38.487 0.063 0.000 1.297 91 N HN 0.220 nan 8.380 nan 0.000 0.513 92 L N 1.931 123.167 121.223 0.020 0.000 2.046 92 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 92 L C 1.530 178.401 176.870 0.001 0.000 1.077 92 L CA 2.026 56.870 54.840 0.007 0.000 0.747 92 L CB -0.058 42.003 42.059 0.003 0.000 0.896 92 L HN 0.287 nan 8.230 nan 0.000 0.432 93 E N -0.132 120.070 120.200 0.003 0.000 2.072 93 E HA -0.100 4.250 4.350 -0.001 0.000 0.191 93 E C 2.244 178.842 176.600 -0.004 0.000 0.985 93 E CA 1.373 57.773 56.400 -0.001 0.000 0.801 93 E CB -0.633 29.067 29.700 -0.000 0.000 0.750 93 E HN 0.583 nan 8.360 nan 0.000 0.452 94 A N 1.115 123.934 122.820 -0.001 0.000 1.902 94 A HA -0.114 4.206 4.320 -0.001 0.000 0.217 94 A C 2.379 179.959 177.584 -0.007 0.000 1.181 94 A CA 1.917 53.952 52.037 -0.004 0.000 0.623 94 A CB -0.909 18.091 19.000 -0.001 0.000 0.818 94 A HN 0.283 nan 8.150 nan 0.000 0.443 95 A N -0.623 122.193 122.820 -0.006 0.000 1.902 95 A HA -0.145 4.175 4.320 -0.001 0.000 0.217 95 A C 2.258 179.827 177.584 -0.025 0.000 1.181 95 A CA 1.896 53.921 52.037 -0.019 0.000 0.623 95 A CB -0.525 18.465 19.000 -0.018 0.000 0.818 95 A HN 0.541 nan 8.150 nan 0.000 0.443 96 M N -0.881 118.708 119.600 -0.018 0.000 2.175 96 M HA -0.111 4.369 4.480 -0.001 0.000 0.264 96 M C 2.072 178.364 176.300 -0.014 0.000 1.063 96 M CA 1.203 56.492 55.300 -0.018 0.000 1.119 96 M CB -0.334 32.258 32.600 -0.014 0.000 1.377 96 M HN 0.250 nan 8.290 nan 0.000 0.415 97 V N 0.687 120.594 119.914 -0.012 0.000 2.343 97 V HA -0.259 3.860 4.120 -0.001 0.000 0.247 97 V C 2.231 178.320 176.094 -0.008 0.000 1.051 97 V CA 1.631 63.925 62.300 -0.010 0.000 1.036 97 V CB -0.612 31.204 31.823 -0.011 0.000 0.654 97 V HN 0.450 nan 8.190 nan 0.000 0.451 98 L N -1.347 119.869 121.223 -0.012 0.000 2.056 98 L HA -0.176 4.164 4.340 -0.001 0.000 0.207 98 L C 2.512 179.376 176.870 -0.011 0.000 1.078 98 L CA 1.664 56.497 54.840 -0.012 0.000 0.749 98 L CB -0.383 41.661 42.059 -0.025 0.000 0.901 98 L HN 0.285 nan 8.230 nan 0.000 0.433 99 M N -1.121 118.467 119.600 -0.020 0.000 2.175 99 M HA -0.168 4.311 4.480 -0.001 0.000 0.264 99 M C 2.220 178.522 176.300 0.004 0.000 1.063 99 M CA 1.350 56.639 55.300 -0.017 0.000 1.119 99 M CB -0.227 32.352 32.600 -0.034 0.000 1.377 99 M HN 0.151 nan 8.290 nan 0.000 0.415 100 E N 0.332 120.532 120.200 0.001 0.000 2.047 100 E HA -0.126 4.224 4.350 -0.001 0.000 0.191 100 E C 2.067 178.675 176.600 0.014 0.000 0.987 100 E CA 1.591 57.995 56.400 0.007 0.000 0.799 100 E CB -0.147 29.553 29.700 0.000 0.000 0.752 100 E HN 0.480 nan 8.360 nan 0.000 0.449 101 A N 0.444 123.271 122.820 0.013 0.000 1.970 101 A HA 0.186 4.505 4.320 -0.001 0.000 0.216 101 A C 1.430 179.036 177.584 0.036 0.000 1.170 101 A CA 1.295 53.343 52.037 0.019 0.000 0.645 101 A CB 0.200 19.208 19.000 0.013 0.000 0.816 101 A HN 0.140 nan 8.150 nan 0.000 0.447 102 A N -0.837 122.011 122.820 0.046 0.000 3.370 102 A HA 0.571 4.891 4.320 -0.001 0.000 0.295 102 A C -1.861 175.774 177.584 0.086 0.000 1.030 102 A CA -0.722 51.363 52.037 0.080 0.000 0.883 102 A CB 0.399 19.460 19.000 0.102 0.000 1.191 102 A HN 0.125 nan 8.150 nan 0.000 0.507 103 P HA -0.224 nan 4.420 nan 0.000 0.219 103 P C 1.352 178.761 177.300 0.182 0.000 1.146 103 P CA 1.502 64.664 63.100 0.102 0.000 0.808 103 P CB 0.179 31.942 31.700 0.105 0.000 0.779 104 E N 0.921 121.247 120.200 0.210 0.000 2.219 104 E HA -0.184 4.166 4.350 -0.001 0.000 0.198 104 E C 1.956 178.709 176.600 0.255 0.000 0.998 104 E CA 1.007 57.582 56.400 0.292 0.000 0.818 104 E CB -1.429 28.438 29.700 0.278 0.000 0.741 104 E HN 0.305 nan 8.360 nan 0.000 0.477 105 L N 0.968 122.247 121.223 0.093 0.000 2.187 105 L HA -0.158 4.181 4.340 -0.001 0.000 0.213 105 L C 2.660 179.449 176.870 -0.134 0.000 1.100 105 L CA 0.751 55.523 54.840 -0.113 0.000 0.765 105 L CB -0.427 41.538 42.059 -0.157 0.000 0.904 105 L HN 0.008 nan 8.230 nan 0.000 0.437 106 V N -0.597 119.251 119.914 -0.110 0.000 2.392 106 V HA -0.290 3.829 4.120 -0.001 0.000 0.249 106 V C 1.868 177.671 176.094 -0.486 0.000 1.059 106 V CA 1.907 63.993 62.300 -0.356 0.000 1.051 106 V CB -0.591 30.931 31.823 -0.502 0.000 0.658 106 V HN 0.321 nan 8.190 nan 0.000 0.455 107 F N -1.223 118.707 119.950 -0.034 0.000 2.765 107 F HA 0.225 4.752 4.527 -0.001 0.000 0.302 107 F C 1.155 176.964 175.800 0.016 0.000 1.111 107 F CA -0.169 57.829 58.000 -0.003 0.000 1.359 107 F CB 0.093 39.101 39.000 0.014 0.000 1.097 107 F HN 0.059 nan 8.300 nan 0.000 0.577 108 E N 3.111 123.366 120.200 0.091 0.000 2.289 108 E HA 0.173 4.523 4.350 -0.001 0.000 0.278 108 E C -2.286 174.436 176.600 0.202 0.000 1.032 108 E CA -1.975 54.490 56.400 0.109 0.000 0.854 108 E CB 0.598 30.299 29.700 0.001 0.000 1.046 108 E HN 0.008 nan 8.360 nan 0.000 0.409 109 P HA 0.233 nan 4.420 nan 0.000 0.282 109 P C -0.150 177.236 177.300 0.144 0.000 1.259 109 P CA -0.537 62.680 63.100 0.194 0.000 0.826 109 P CB 0.868 32.636 31.700 0.113 0.000 1.064 110 M N 1.274 120.836 119.600 -0.063 0.000 2.245 110 M HA 0.081 4.561 4.480 -0.001 0.000 0.344 110 M C 1.275 177.591 176.300 0.026 0.000 1.170 110 M CA 0.597 55.820 55.300 -0.127 0.000 1.135 110 M CB 0.183 32.654 32.600 -0.215 0.000 1.574 110 M HN 0.438 nan 8.290 nan 0.000 0.452 111 T N -3.015 111.565 114.554 0.043 0.000 3.010 111 T HA 0.115 4.465 4.350 -0.001 0.000 0.257 111 T C 0.751 175.487 174.700 0.060 0.000 1.020 111 T CA -0.121 62.014 62.100 0.059 0.000 0.938 111 T CB -0.075 68.829 68.868 0.060 0.000 1.049 111 T HN 0.727 nan 8.240 nan 0.000 0.522 112 S N 1.362 117.105 115.700 0.073 0.000 2.573 112 S HA 0.129 4.598 4.470 -0.001 0.000 0.277 112 S C 1.161 175.784 174.600 0.037 0.000 1.346 112 S CA -0.238 58.002 58.200 0.066 0.000 1.034 112 S CB 1.307 64.572 63.200 0.109 0.000 0.879 112 S HN 0.495 nan 8.310 nan 0.000 0.528 113 E N 1.236 121.435 120.200 -0.002 0.000 2.153 113 E HA -0.145 4.205 4.350 -0.001 0.000 0.194 113 E C 1.651 178.176 176.600 -0.125 0.000 0.988 113 E CA 1.063 57.441 56.400 -0.037 0.000 0.811 113 E CB -0.255 29.421 29.700 -0.040 0.000 0.746 113 E HN 0.789 nan 8.360 nan 0.000 0.466 114 L N -0.482 120.616 121.223 -0.209 0.000 2.056 114 L HA -0.154 4.186 4.340 -0.001 0.000 0.207 114 L C 1.257 177.708 176.870 -0.699 0.000 1.078 114 L CA 1.066 55.593 54.840 -0.522 0.000 0.749 114 L CB -0.063 41.587 42.059 -0.681 0.000 0.901 114 L HN 0.278 nan 8.230 nan 0.000 0.433 115 Y N -1.200 119.081 120.300 -0.032 0.000 2.660 115 Y HA 0.195 4.744 4.550 -0.001 0.000 0.254 115 Y C 0.713 176.713 175.900 0.167 0.000 1.176 115 Y CA -0.943 57.220 58.100 0.106 0.000 1.195 115 Y CB -0.089 38.391 38.460 0.034 0.000 1.190 115 Y HN 0.075 nan 8.280 nan 0.000 0.535 116 E N 0.931 121.237 120.200 0.177 0.000 2.652 116 E HA 0.128 4.477 4.350 -0.001 0.000 0.255 116 E C 1.253 177.910 176.600 0.096 0.000 0.952 116 E CA 1.394 57.866 56.400 0.120 0.000 0.947 116 E CB 0.084 29.835 29.700 0.085 0.000 0.912 116 E HN 0.717 nan 8.360 nan 0.000 0.489 117 G N 3.568 112.395 108.800 0.045 0.000 2.241 117 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.244 117 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.244 117 G C 0.293 175.129 174.900 -0.107 0.000 0.998 117 G CA 0.360 45.447 45.100 -0.022 0.000 0.621 117 G HN 0.633 nan 8.290 nan 0.000 0.519 118 Q N 2.062 121.795 119.800 -0.113 0.000 2.274 118 Q HA 0.465 4.805 4.340 -0.001 0.000 0.280 118 Q C 0.918 176.957 176.000 0.066 0.000 1.047 118 Q CA 0.787 56.471 55.803 -0.200 0.000 0.907 118 Q CB 0.311 29.077 28.738 0.045 0.000 1.171 118 Q HN 0.601 nan 8.270 nan 0.000 0.381 119 T N 0.118 114.845 114.554 0.288 0.000 2.948 119 T HA 0.594 4.943 4.350 -0.001 0.000 0.285 119 T C 0.972 175.828 174.700 0.260 0.000 1.019 119 T CA -0.306 61.975 62.100 0.302 0.000 1.013 119 T CB 1.427 70.389 68.868 0.158 0.000 1.117 119 T HN 0.598 nan 8.240 nan 0.000 0.533 120 A N 0.353 123.247 122.820 0.122 0.000 1.940 120 A HA 0.013 4.332 4.320 -0.001 0.000 0.219 120 A C 2.121 179.711 177.584 0.009 0.000 1.176 120 A CA 1.576 53.642 52.037 0.049 0.000 0.631 120 A CB -1.069 17.863 19.000 -0.113 0.000 0.814 120 A HN 0.830 nan 8.150 nan 0.000 0.446 121 L N -0.575 120.605 121.223 -0.072 0.000 2.017 121 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 121 L C 2.220 179.027 176.870 -0.106 0.000 1.073 121 L CA 2.588 57.344 54.840 -0.140 0.000 0.745 121 L CB -0.925 40.981 42.059 -0.254 0.000 0.894 121 L HN 0.558 nan 8.230 nan 0.000 0.432 122 H N -0.666 118.340 119.070 -0.107 0.000 2.319 122 H HA -0.183 4.373 4.556 -0.001 0.000 0.297 122 H C 2.218 177.627 175.328 0.134 0.000 1.097 122 H CA 2.494 58.479 56.048 -0.105 0.000 1.285 122 H CB -0.286 29.338 29.762 -0.231 0.000 1.368 122 H HN 0.364 nan 8.280 nan 0.000 0.495 123 I N 0.161 120.882 120.570 0.251 0.000 2.179 123 I HA -0.276 3.893 4.170 -0.001 0.000 0.242 123 I C 2.684 178.883 176.117 0.137 0.000 1.088 123 I CA 0.995 62.416 61.300 0.202 0.000 1.357 123 I CB -0.362 37.730 38.000 0.154 0.000 1.051 123 I HN 0.331 nan 8.210 nan 0.000 0.409 124 A N 0.367 123.236 122.820 0.082 0.000 1.933 124 A HA -0.132 4.188 4.320 -0.001 0.000 0.218 124 A C 2.439 180.050 177.584 0.045 0.000 1.175 124 A CA 1.610 53.670 52.037 0.038 0.000 0.628 124 A CB -0.888 18.106 19.000 -0.009 0.000 0.814 124 A HN 0.247 nan 8.150 nan 0.000 0.444 125 V N 0.206 120.160 119.914 0.066 0.000 2.295 125 V HA -0.272 3.848 4.120 -0.001 0.000 0.246 125 V C 2.413 178.583 176.094 0.128 0.000 1.049 125 V CA 2.041 64.390 62.300 0.081 0.000 1.024 125 V CB -0.672 31.206 31.823 0.091 0.000 0.648 125 V HN 0.582 nan 8.190 nan 0.000 0.447 126 I N 0.664 121.364 120.570 0.217 0.000 2.208 126 I HA -0.234 3.935 4.170 -0.001 0.000 0.245 126 I C 2.041 178.224 176.117 0.109 0.000 1.097 126 I CA 1.465 62.885 61.300 0.201 0.000 1.363 126 I CB -0.451 37.705 38.000 0.261 0.000 1.051 126 I HN 0.364 nan 8.210 nan 0.000 0.413 127 N N 1.060 119.809 118.700 0.082 0.000 2.521 127 N HA -0.089 4.650 4.740 -0.001 0.000 0.188 127 N C 0.132 175.656 175.510 0.023 0.000 1.146 127 N CA 0.355 53.431 53.050 0.043 0.000 0.893 127 N CB -0.077 38.429 38.487 0.032 0.000 0.975 127 N HN 0.365 nan 8.380 nan 0.000 0.451 128 Q N -0.332 119.480 119.800 0.020 0.000 2.457 128 Q HA -0.200 4.140 4.340 -0.001 0.000 0.283 128 Q C -0.628 175.367 176.000 -0.008 0.000 1.234 128 Q CA 0.214 56.014 55.803 -0.006 0.000 0.877 128 Q CB -1.853 26.871 28.738 -0.023 0.000 1.250 128 Q HN 0.277 nan 8.270 nan 0.000 0.481 129 N N 0.678 119.377 118.700 -0.002 0.000 2.555 129 N HA 0.133 4.873 4.740 -0.001 0.000 0.244 129 N C 0.779 176.278 175.510 -0.018 0.000 1.114 129 N CA 0.128 53.175 53.050 -0.006 0.000 0.963 129 N CB 0.909 39.396 38.487 0.000 0.000 1.276 129 N HN 0.069 nan 8.380 nan 0.000 0.510 130 V N 3.271 123.173 119.914 -0.020 0.000 2.295 130 V HA -0.236 3.884 4.120 -0.001 0.000 0.246 130 V C 1.956 178.033 176.094 -0.029 0.000 1.049 130 V CA 1.336 63.621 62.300 -0.026 0.000 1.024 130 V CB -0.380 31.430 31.823 -0.021 0.000 0.648 130 V HN 0.611 nan 8.190 nan 0.000 0.447 131 N N 0.139 118.826 118.700 -0.021 0.000 2.104 131 N HA -0.157 4.583 4.740 -0.001 0.000 0.190 131 N C 1.671 177.161 175.510 -0.032 0.000 1.024 131 N CA 1.389 54.426 53.050 -0.022 0.000 0.853 131 N CB -0.501 37.978 38.487 -0.013 0.000 1.008 131 N HN 0.386 nan 8.380 nan 0.000 0.424 132 L N 0.937 122.142 121.223 -0.031 0.000 2.056 132 L HA -0.011 4.329 4.340 -0.001 0.000 0.207 132 L C 2.041 178.871 176.870 -0.066 0.000 1.078 132 L CA 1.107 55.923 54.840 -0.041 0.000 0.749 132 L CB -0.624 41.419 42.059 -0.026 0.000 0.901 132 L HN -0.123 nan 8.230 nan 0.000 0.433 133 V N 0.162 120.035 119.914 -0.068 0.000 2.287 133 V HA -0.333 3.787 4.120 -0.001 0.000 0.248 133 V C 2.814 178.825 176.094 -0.139 0.000 1.053 133 V CA 2.272 64.509 62.300 -0.104 0.000 1.027 133 V CB -0.763 31.006 31.823 -0.090 0.000 0.646 133 V HN 0.516 nan 8.190 nan 0.000 0.447 134 R N -0.167 120.271 120.500 -0.103 0.000 2.081 134 R HA -0.157 4.182 4.340 -0.001 0.000 0.235 134 R C 2.357 178.595 176.300 -0.104 0.000 1.131 134 R CA 1.609 57.647 56.100 -0.103 0.000 0.960 134 R CB -0.463 29.811 30.300 -0.043 0.000 0.856 134 R HN 0.505 nan 8.270 nan 0.000 0.436 135 A N 1.048 123.821 122.820 -0.078 0.000 1.883 135 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 135 A C 2.194 179.720 177.584 -0.097 0.000 1.186 135 A CA 1.338 53.334 52.037 -0.067 0.000 0.624 135 A CB -0.602 18.366 19.000 -0.053 0.000 0.822 135 A HN 0.330 nan 8.150 nan 0.000 0.444 136 L N -0.818 120.327 121.223 -0.131 0.000 2.056 136 L HA -0.161 4.179 4.340 -0.001 0.000 0.207 136 L C 2.591 179.337 176.870 -0.207 0.000 1.078 136 L CA 1.063 55.798 54.840 -0.176 0.000 0.749 136 L CB -0.495 41.448 42.059 -0.192 0.000 0.901 136 L HN 0.366 nan 8.230 nan 0.000 0.433 137 L N -0.473 120.596 121.223 -0.257 0.000 2.083 137 L HA -0.183 4.156 4.340 -0.001 0.000 0.209 137 L C 2.812 179.562 176.870 -0.200 0.000 1.083 137 L CA 1.081 55.699 54.840 -0.370 0.000 0.752 137 L CB -0.697 40.877 42.059 -0.809 0.000 0.899 137 L HN 0.243 nan 8.230 nan 0.000 0.433 138 A N -0.206 122.549 122.820 -0.109 0.000 2.019 138 A HA -0.152 4.168 4.320 -0.001 0.000 0.219 138 A C 2.193 179.794 177.584 0.028 0.000 1.164 138 A CA 1.205 53.256 52.037 0.023 0.000 0.644 138 A CB -0.367 18.646 19.000 0.021 0.000 0.805 138 A HN 0.346 nan 8.150 nan 0.000 0.449 139 R N -1.458 119.035 120.500 -0.012 0.000 2.317 139 R HA 0.197 4.536 4.340 -0.001 0.000 0.208 139 R C 1.077 177.428 176.300 0.084 0.000 0.914 139 R CA 0.604 56.717 56.100 0.022 0.000 1.060 139 R CB 0.035 30.324 30.300 -0.018 0.000 1.015 139 R HN 0.692 nan 8.270 nan 0.000 0.498 140 G N 0.812 109.653 108.800 0.069 0.000 2.144 140 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.218 140 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.218 140 G C 0.301 175.253 174.900 0.087 0.000 0.988 140 G CA -0.056 45.156 45.100 0.186 0.000 0.659 140 G HN 0.496 nan 8.290 nan 0.000 0.522 141 A N 0.276 122.939 122.820 -0.261 0.000 2.587 141 A HA 0.514 4.834 4.320 -0.001 0.000 0.235 141 A C 1.079 178.556 177.584 -0.179 0.000 1.044 141 A CA 1.374 53.128 52.037 -0.472 0.000 0.754 141 A CB 0.309 19.073 19.000 -0.394 0.000 0.968 141 A HN 1.770 nan 8.150 nan 0.000 0.509 142 S N 1.442 117.080 115.700 -0.104 0.000 2.488 142 S HA 0.228 4.697 4.470 -0.001 0.000 0.278 142 S C 1.120 175.675 174.600 -0.075 0.000 1.259 142 S CA -0.171 58.042 58.200 0.022 0.000 1.061 142 S CB 0.262 63.528 63.200 0.110 0.000 0.910 142 S HN 1.675 nan 8.310 nan 0.000 0.491 143 V N 3.373 123.257 119.914 -0.049 0.000 3.573 143 V HA 0.103 4.222 4.120 -0.001 0.000 0.270 143 V C 1.387 177.463 176.094 -0.029 0.000 1.221 143 V CA 1.278 63.530 62.300 -0.080 0.000 1.163 143 V CB -0.627 31.165 31.823 -0.053 0.000 0.847 143 V HN 0.878 nan 8.190 nan 0.000 0.468 144 S N 0.064 115.777 115.700 0.022 0.000 2.540 144 S HA 0.568 5.037 4.470 -0.001 0.000 0.218 144 S C 1.040 175.692 174.600 0.087 0.000 0.977 144 S CA 0.249 58.515 58.200 0.110 0.000 0.918 144 S CB -0.020 63.237 63.200 0.095 0.000 0.806 144 S HN 1.043 nan 8.310 nan 0.000 0.496 145 A N 2.139 124.962 122.820 0.006 0.000 2.511 145 A HA 0.475 4.794 4.320 -0.001 0.000 0.242 145 A C 0.325 177.899 177.584 -0.017 0.000 1.069 145 A CA -0.227 51.822 52.037 0.020 0.000 0.763 145 A CB 0.115 19.145 19.000 0.050 0.000 1.001 145 A HN 0.573 nan 8.150 nan 0.000 0.498 146 R N 1.576 122.029 120.500 -0.077 0.000 2.343 146 R HA 0.500 4.840 4.340 -0.001 0.000 0.320 146 R C -0.324 175.833 176.300 -0.239 0.000 0.956 146 R CA -0.273 55.685 56.100 -0.237 0.000 0.836 146 R CB 1.929 32.078 30.300 -0.253 0.000 1.151 146 R HN 0.781 nan 8.270 nan 0.000 0.450 147 A N 1.996 124.534 122.820 -0.470 0.000 2.415 147 A HA 0.181 4.500 4.320 -0.001 0.000 0.309 147 A C 0.914 178.353 177.584 -0.242 0.000 1.356 147 A CA -0.359 51.281 52.037 -0.663 0.000 0.998 147 A CB -0.090 17.990 19.000 -1.533 0.000 1.145 147 A HN 0.855 nan 8.150 nan 0.000 0.545 148 T N 0.063 114.623 114.554 0.009 0.000 3.044 148 T HA 0.355 4.705 4.350 -0.001 0.000 0.260 148 T C 0.908 175.805 174.700 0.327 0.000 1.019 148 T CA 0.350 62.569 62.100 0.199 0.000 0.921 148 T CB 0.048 68.993 68.868 0.129 0.000 1.053 148 T HN 0.791 nan 8.240 nan 0.000 0.533 149 G N 1.526 110.525 108.800 0.331 0.000 2.636 149 G HA2 0.334 4.294 3.960 -0.001 0.000 0.246 149 G HA3 0.334 4.294 3.960 -0.001 0.000 0.246 149 G C 1.138 175.871 174.900 -0.278 0.000 1.216 149 G CA 0.034 45.198 45.100 0.106 0.000 0.854 149 G HN 0.376 nan 8.290 nan 0.000 0.572 150 S N -0.407 114.958 115.700 -0.558 0.000 2.419 150 S HA -0.148 4.322 4.470 -0.001 0.000 0.233 150 S C 2.170 176.356 174.600 -0.690 0.000 1.016 150 S CA 1.269 58.919 58.200 -0.917 0.000 0.974 150 S CB -0.233 62.677 63.200 -0.485 0.000 0.786 150 S HN 0.293 nan 8.310 nan 0.000 0.492 151 V N 0.672 120.169 119.914 -0.694 0.000 2.720 151 V HA -0.051 4.069 4.120 -0.001 0.000 0.256 151 V C 1.726 177.446 176.094 -0.624 0.000 1.082 151 V CA 1.419 63.287 62.300 -0.721 0.000 1.101 151 V CB -1.076 30.130 31.823 -1.029 0.000 0.693 151 V HN 0.523 nan 8.190 nan 0.000 0.479 152 F N -1.569 118.311 119.950 -0.117 0.000 2.776 152 F HA 0.220 4.746 4.527 -0.001 0.000 0.300 152 F C 1.320 177.291 175.800 0.286 0.000 1.116 152 F CA -0.682 57.366 58.000 0.080 0.000 1.375 152 F CB -0.709 38.387 39.000 0.159 0.000 1.109 152 F HN 0.236 nan 8.300 nan 0.000 0.585 153 H N -1.057 118.134 119.070 0.203 0.000 2.690 153 H HA -0.038 4.518 4.556 -0.001 0.000 0.365 153 H C -0.493 174.933 175.328 0.164 0.000 1.142 153 H CA -0.725 55.434 56.048 0.184 0.000 1.417 153 H CB 0.513 30.310 29.762 0.058 0.000 1.446 153 H HN -0.079 nan 8.280 nan 0.000 0.599 154 Y N 3.145 123.413 120.300 -0.052 0.000 2.624 154 Y HA 0.154 4.704 4.550 -0.001 0.000 0.354 154 Y C -0.531 175.274 175.900 -0.158 0.000 1.051 154 Y CA -0.391 57.474 58.100 -0.393 0.000 1.377 154 Y CB -0.440 37.417 38.460 -1.004 0.000 1.168 154 Y HN 0.471 nan 8.280 nan 0.000 0.525 155 R N 6.345 126.684 120.500 -0.268 0.000 2.626 155 R HA 0.357 4.697 4.340 -0.001 0.000 0.274 155 R C -1.884 174.297 176.300 -0.198 0.000 1.031 155 R CA -1.653 54.302 56.100 -0.242 0.000 0.898 155 R CB 1.500 31.754 30.300 -0.077 0.000 1.222 155 R HN 0.291 nan 8.270 nan 0.000 0.455 156 P HA -0.190 nan 4.420 nan 0.000 0.216 156 P C 0.523 177.863 177.300 0.066 0.000 1.153 156 P CA 1.505 64.571 63.100 -0.057 0.000 0.858 156 P CB 0.290 31.979 31.700 -0.018 0.000 0.789 157 H N -1.303 117.708 119.070 -0.098 0.000 2.457 157 H HA 0.050 4.605 4.556 -0.001 0.000 0.294 157 H C 0.723 176.003 175.328 -0.080 0.000 1.064 157 H CA 0.351 56.351 56.048 -0.080 0.000 1.330 157 H CB -0.796 28.919 29.762 -0.079 0.000 1.395 157 H HN 0.132 nan 8.280 nan 0.000 0.541 158 N N 0.635 119.355 118.700 0.033 0.000 2.525 158 N HA 0.018 4.757 4.740 -0.001 0.000 0.271 158 N C 1.241 176.736 175.510 -0.025 0.000 1.194 158 N CA -0.049 52.987 53.050 -0.024 0.000 0.964 158 N CB 0.995 39.470 38.487 -0.019 0.000 1.126 158 N HN 0.148 nan 8.380 nan 0.000 0.452 159 L N 0.718 121.906 121.223 -0.058 0.000 2.095 159 L HA 0.103 4.442 4.340 -0.001 0.000 0.204 159 L C 0.822 177.669 176.870 -0.038 0.000 1.080 159 L CA 0.754 55.565 54.840 -0.048 0.000 0.759 159 L CB -0.313 41.706 42.059 -0.066 0.000 0.914 159 L HN 0.566 nan 8.230 nan 0.000 0.439 160 I N -3.930 116.574 120.570 -0.111 0.000 2.750 160 I HA 0.453 4.622 4.170 -0.001 0.000 0.308 160 I C -0.856 175.270 176.117 0.015 0.000 1.016 160 I CA -0.893 60.294 61.300 -0.188 0.000 1.098 160 I CB 1.439 38.974 38.000 -0.775 0.000 1.279 160 I HN -0.095 nan 8.210 nan 0.000 0.454 161 Y N 4.927 125.221 120.300 -0.011 0.000 2.333 161 Y HA 0.510 5.060 4.550 -0.001 0.000 0.324 161 Y C -1.556 174.510 175.900 0.277 0.000 1.033 161 Y CA -0.898 57.278 58.100 0.127 0.000 1.224 161 Y CB 1.134 39.761 38.460 0.277 0.000 1.120 161 Y HN 0.567 nan 8.280 nan 0.000 0.457 162 Y N 4.393 124.495 120.300 -0.331 0.000 2.584 162 Y HA 0.480 5.030 4.550 -0.001 0.000 0.254 162 Y C 1.310 177.043 175.900 -0.277 0.000 1.177 162 Y CA -0.502 57.384 58.100 -0.357 0.000 1.216 162 Y CB 0.429 38.598 38.460 -0.486 0.000 1.172 162 Y HN 0.894 nan 8.280 nan 0.000 0.529 163 G N 1.122 109.637 108.800 -0.476 0.000 2.562 163 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.250 163 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.250 163 G C 0.698 175.784 174.900 0.310 0.000 1.269 163 G CA 0.430 45.489 45.100 -0.068 0.000 0.919 163 G HN 0.333 nan 8.290 nan 0.000 0.574 164 E N -0.767 119.586 120.200 0.256 0.000 2.441 164 E HA 0.198 4.547 4.350 -0.001 0.000 0.212 164 E C 0.353 176.844 176.600 -0.182 0.000 0.840 164 E CA 0.084 56.494 56.400 0.017 0.000 1.143 164 E CB 0.574 30.180 29.700 -0.157 0.000 1.153 164 E HN 0.607 nan 8.360 nan 0.000 0.539 165 H N 0.203 119.283 119.070 0.017 0.000 2.483 165 H HA 0.140 4.696 4.556 -0.001 0.000 0.338 165 H C -1.831 173.336 175.328 -0.268 0.000 1.152 165 H CA -2.030 53.963 56.048 -0.091 0.000 1.264 165 H CB 0.952 30.686 29.762 -0.047 0.000 1.510 165 H HN -0.149 nan 8.280 nan 0.000 0.530 166 P HA -0.217 nan 4.420 nan 0.000 0.216 166 P C 1.503 178.742 177.300 -0.102 0.000 1.153 166 P CA 0.907 63.765 63.100 -0.403 0.000 0.858 166 P CB 0.283 31.709 31.700 -0.457 0.000 0.789 167 L N -0.666 120.526 121.223 -0.052 0.000 2.046 167 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 167 L C 2.134 179.026 176.870 0.036 0.000 1.077 167 L CA 2.028 56.851 54.840 -0.028 0.000 0.747 167 L CB -1.359 40.661 42.059 -0.064 0.000 0.896 167 L HN -0.129 nan 8.230 nan 0.000 0.432 168 S N -0.664 115.100 115.700 0.107 0.000 2.368 168 S HA -0.133 4.337 4.470 -0.001 0.000 0.225 168 S C 1.774 176.502 174.600 0.213 0.000 1.030 168 S CA 1.330 59.623 58.200 0.155 0.000 0.999 168 S CB -0.542 62.791 63.200 0.221 0.000 0.844 168 S HN 0.390 nan 8.310 nan 0.000 0.459 169 F N 2.108 122.060 119.950 0.004 0.000 2.091 169 F HA -0.122 4.405 4.527 -0.001 0.000 0.299 169 F C 2.655 178.365 175.800 -0.149 0.000 1.103 169 F CA 0.398 58.377 58.000 -0.035 0.000 1.228 169 F CB -1.408 37.658 39.000 0.110 0.000 0.984 169 F HN 0.193 nan 8.300 nan 0.000 0.477 170 A N -0.139 122.741 122.820 0.101 0.000 1.902 170 A HA -0.037 4.282 4.320 -0.001 0.000 0.217 170 A C 2.461 180.013 177.584 -0.054 0.000 1.181 170 A CA 1.925 53.959 52.037 -0.004 0.000 0.623 170 A CB -1.311 17.679 19.000 -0.018 0.000 0.818 170 A HN 0.304 nan 8.150 nan 0.000 0.443 171 A N -1.123 121.685 122.820 -0.020 0.000 1.933 171 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 171 A C 2.277 179.894 177.584 0.055 0.000 1.175 171 A CA 1.715 53.765 52.037 0.021 0.000 0.628 171 A CB -1.182 17.844 19.000 0.042 0.000 0.814 171 A HN 0.604 nan 8.150 nan 0.000 0.444 172 C N -0.983 118.258 119.300 -0.099 0.000 2.457 172 C HA -0.005 4.454 4.460 -0.001 0.000 0.278 172 C C 2.700 177.585 174.990 -0.175 0.000 1.309 172 C CA 1.014 59.907 59.018 -0.208 0.000 1.735 172 C CB -1.016 26.238 27.740 -0.810 0.000 1.992 172 C HN 0.659 nan 8.230 nan 0.000 0.493 173 V N -0.533 119.197 119.914 -0.306 0.000 3.306 173 V HA 0.385 4.505 4.120 -0.001 0.000 0.264 173 V C 1.408 177.257 176.094 -0.409 0.000 1.149 173 V CA 1.370 63.530 62.300 -0.233 0.000 1.143 173 V CB -1.116 30.616 31.823 -0.151 0.000 0.767 173 V HN 0.690 nan 8.190 nan 0.000 0.476 174 G N 0.237 108.700 108.800 -0.561 0.000 2.132 174 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.234 174 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.234 174 G C 0.294 174.914 174.900 -0.468 0.000 0.989 174 G CA 0.355 44.860 45.100 -0.992 0.000 0.676 174 G HN 1.067 nan 8.290 nan 0.000 0.522 175 S N 0.108 115.654 115.700 -0.258 0.000 2.485 175 S HA 0.417 4.886 4.470 -0.001 0.000 0.312 175 S C 1.535 176.080 174.600 -0.092 0.000 1.102 175 S CA 0.316 58.427 58.200 -0.149 0.000 1.066 175 S CB 0.390 63.529 63.200 -0.102 0.000 1.102 175 S HN 0.435 nan 8.310 nan 0.000 0.519 176 E N 2.842 122.998 120.200 -0.072 0.000 2.085 176 E HA -0.222 4.127 4.350 -0.001 0.000 0.194 176 E C 1.706 178.303 176.600 -0.005 0.000 0.994 176 E CA 1.296 57.685 56.400 -0.018 0.000 0.801 176 E CB 0.002 29.703 29.700 0.002 0.000 0.743 176 E HN 0.858 nan 8.360 nan 0.000 0.453 177 E N 0.765 120.956 120.200 -0.016 0.000 2.077 177 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 177 E C 2.059 178.651 176.600 -0.013 0.000 0.989 177 E CA 0.944 57.340 56.400 -0.006 0.000 0.800 177 E CB -0.003 29.690 29.700 -0.012 0.000 0.746 177 E HN 0.232 nan 8.360 nan 0.000 0.452 178 I N 0.154 120.705 120.570 -0.031 0.000 2.286 178 I HA -0.218 3.951 4.170 -0.001 0.000 0.245 178 I C 2.336 178.426 176.117 -0.046 0.000 1.104 178 I CA 0.413 61.689 61.300 -0.040 0.000 1.397 178 I CB -0.097 37.876 38.000 -0.046 0.000 1.072 178 I HN 0.060 nan 8.210 nan 0.000 0.417 179 V N 1.074 120.961 119.914 -0.044 0.000 2.282 179 V HA -0.319 3.800 4.120 -0.001 0.000 0.249 179 V C 2.611 178.653 176.094 -0.086 0.000 1.057 179 V CA 1.978 64.241 62.300 -0.061 0.000 1.032 179 V CB -0.739 31.062 31.823 -0.036 0.000 0.645 179 V HN 0.386 nan 8.190 nan 0.000 0.447 180 R N -0.990 119.492 120.500 -0.029 0.000 2.081 180 R HA -0.122 4.217 4.340 -0.001 0.000 0.235 180 R C 2.222 178.518 176.300 -0.006 0.000 1.131 180 R CA 1.181 57.278 56.100 -0.005 0.000 0.960 180 R CB -0.503 29.848 30.300 0.084 0.000 0.856 180 R HN 0.298 nan 8.270 nan 0.000 0.436 181 L N 0.995 122.229 121.223 0.017 0.000 2.012 181 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 181 L C 2.252 179.180 176.870 0.097 0.000 1.073 181 L CA 1.626 56.509 54.840 0.071 0.000 0.748 181 L CB -0.871 41.197 42.059 0.015 0.000 0.891 181 L HN 0.193 nan 8.230 nan 0.000 0.431 182 L N -1.443 119.771 121.223 -0.016 0.000 2.017 182 L HA -0.242 4.097 4.340 -0.001 0.000 0.208 182 L C 2.456 179.303 176.870 -0.039 0.000 1.073 182 L CA 1.211 56.027 54.840 -0.040 0.000 0.745 182 L CB -0.412 41.592 42.059 -0.091 0.000 0.894 182 L HN 0.197 nan 8.230 nan 0.000 0.432 183 I N -0.240 120.250 120.570 -0.134 0.000 2.226 183 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 183 I C 2.341 178.388 176.117 -0.116 0.000 1.100 183 I CA 1.343 62.510 61.300 -0.221 0.000 1.374 183 I CB -0.294 37.363 38.000 -0.572 0.000 1.057 183 I HN 0.277 nan 8.210 nan 0.000 0.413 184 E N -0.262 119.905 120.200 -0.055 0.000 2.204 184 E HA -0.218 4.131 4.350 -0.001 0.000 0.195 184 E C 1.105 177.604 176.600 -0.168 0.000 0.990 184 E CA 1.001 57.360 56.400 -0.068 0.000 0.821 184 E CB -0.108 29.567 29.700 -0.041 0.000 0.750 184 E HN 0.613 nan 8.360 nan 0.000 0.477 185 H N -1.301 117.736 119.070 -0.055 0.000 2.537 185 H HA 0.256 4.811 4.556 -0.001 0.000 0.295 185 H C 0.795 176.096 175.328 -0.044 0.000 1.054 185 H CA 0.473 56.495 56.048 -0.043 0.000 1.156 185 H CB 0.853 30.587 29.762 -0.046 0.000 1.468 185 H HN 0.248 nan 8.280 nan 0.000 0.551 186 G N -0.122 108.686 108.800 0.012 0.000 2.141 186 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.231 186 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.231 186 G C 0.475 175.359 174.900 -0.026 0.000 0.984 186 G CA -0.085 45.009 45.100 -0.010 0.000 0.660 186 G HN 0.669 nan 8.290 nan 0.000 0.525 187 A N 0.179 122.972 122.820 -0.046 0.000 2.520 187 A HA 0.473 4.792 4.320 -0.001 0.000 0.245 187 A C 0.386 177.913 177.584 -0.094 0.000 1.072 187 A CA 0.710 52.703 52.037 -0.072 0.000 0.761 187 A CB 0.381 19.325 19.000 -0.094 0.000 1.004 187 A HN 0.456 nan 8.150 nan 0.000 0.499 188 D N 2.594 122.936 120.400 -0.096 0.000 2.339 188 D HA 0.203 4.842 4.640 -0.001 0.000 0.241 188 D C 1.402 177.626 176.300 -0.126 0.000 1.183 188 D CA -0.381 53.560 54.000 -0.098 0.000 0.859 188 D CB 0.361 41.106 40.800 -0.091 0.000 1.067 188 D HN 0.459 nan 8.370 nan 0.000 0.484 189 I N 1.433 121.939 120.570 -0.106 0.000 2.567 189 I HA -0.138 4.032 4.170 -0.001 0.000 0.257 189 I C 1.290 177.354 176.117 -0.090 0.000 1.184 189 I CA 0.742 61.981 61.300 -0.102 0.000 1.451 189 I CB -0.016 37.937 38.000 -0.079 0.000 1.089 189 I HN 0.126 nan 8.210 nan 0.000 0.441 190 R N 1.890 122.343 120.500 -0.078 0.000 2.310 190 R HA 0.375 4.714 4.340 -0.001 0.000 0.202 190 R C 0.845 177.101 176.300 -0.073 0.000 0.933 190 R CA 0.272 56.339 56.100 -0.055 0.000 1.054 190 R CB -0.040 30.242 30.300 -0.031 0.000 0.985 190 R HN 0.414 nan 8.270 nan 0.000 0.489 191 A N 1.779 124.503 122.820 -0.159 0.000 2.511 191 A HA 0.032 4.351 4.320 -0.001 0.000 0.242 191 A C -0.114 177.373 177.584 -0.161 0.000 1.069 191 A CA 0.252 52.132 52.037 -0.262 0.000 0.763 191 A CB 0.259 18.850 19.000 -0.681 0.000 1.001 191 A HN 0.242 nan 8.150 nan 0.000 0.498 192 Q N 0.779 120.562 119.800 -0.029 0.000 2.266 192 Q HA 0.387 4.727 4.340 -0.001 0.000 0.261 192 Q C -0.509 175.618 176.000 0.212 0.000 0.985 192 Q CA -0.907 54.948 55.803 0.086 0.000 0.873 192 Q CB 1.751 30.535 28.738 0.077 0.000 1.306 192 Q HN 0.904 nan 8.270 nan 0.000 0.447 193 D N -0.393 120.142 120.400 0.225 0.000 2.478 193 D HA 0.082 4.721 4.640 -0.001 0.000 0.274 193 D C 0.305 176.695 176.300 0.150 0.000 1.234 193 D CA -0.452 53.691 54.000 0.239 0.000 1.069 193 D CB 0.362 41.323 40.800 0.269 0.000 1.113 193 D HN 0.309 nan 8.370 nan 0.000 0.571 194 S N -1.399 114.375 115.700 0.124 0.000 2.447 194 S HA -0.009 4.461 4.470 -0.001 0.000 0.233 194 S C 1.640 176.266 174.600 0.042 0.000 1.006 194 S CA 0.412 58.651 58.200 0.066 0.000 0.957 194 S CB -0.378 62.842 63.200 0.033 0.000 0.773 194 S HN 0.396 nan 8.310 nan 0.000 0.507 195 L N 0.353 121.611 121.223 0.058 0.000 2.607 195 L HA 0.275 4.615 4.340 -0.001 0.000 0.228 195 L C 1.631 178.493 176.870 -0.013 0.000 1.123 195 L CA 0.275 55.125 54.840 0.017 0.000 0.890 195 L CB -0.286 41.780 42.059 0.012 0.000 1.103 195 L HN 0.443 nan 8.230 nan 0.000 0.468 196 G N -0.017 108.792 108.800 0.014 0.000 2.159 196 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.256 196 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.256 196 G C 0.108 174.974 174.900 -0.056 0.000 0.977 196 G CA -0.231 44.863 45.100 -0.010 0.000 0.652 196 G HN 0.367 nan 8.290 nan 0.000 0.531 197 N N 1.700 120.383 118.700 -0.029 0.000 2.497 197 N HA 0.427 5.166 4.740 -0.001 0.000 0.271 197 N C 0.940 176.572 175.510 0.203 0.000 1.142 197 N CA 0.875 53.920 53.050 -0.009 0.000 0.965 197 N CB 1.217 39.770 38.487 0.109 0.000 1.077 197 N HN 0.633 nan 8.380 nan 0.000 0.462 198 T N -2.252 112.563 114.554 0.434 0.000 2.824 198 T HA 0.135 4.484 4.350 -0.001 0.000 0.277 198 T C 1.466 176.268 174.700 0.171 0.000 0.975 198 T CA -0.767 61.470 62.100 0.228 0.000 0.966 198 T CB 0.829 69.785 68.868 0.147 0.000 1.054 198 T HN 0.120 nan 8.240 nan 0.000 0.533 199 V N 1.045 120.995 119.914 0.059 0.000 2.453 199 V HA -0.119 4.000 4.120 -0.001 0.000 0.252 199 V C 2.330 178.444 176.094 0.034 0.000 1.068 199 V CA 1.763 64.085 62.300 0.036 0.000 1.070 199 V CB -1.119 30.700 31.823 -0.008 0.000 0.664 199 V HN 0.799 nan 8.190 nan 0.000 0.461 200 L N -0.710 120.492 121.223 -0.035 0.000 1.994 200 L HA -0.216 4.124 4.340 -0.001 0.000 0.208 200 L C 2.468 179.393 176.870 0.092 0.000 1.071 200 L CA 2.388 57.196 54.840 -0.053 0.000 0.745 200 L CB -1.158 40.765 42.059 -0.228 0.000 0.892 200 L HN 0.427 nan 8.230 nan 0.000 0.431 201 H N -0.150 118.999 119.070 0.132 0.000 2.319 201 H HA -0.170 4.385 4.556 -0.001 0.000 0.299 201 H C 2.302 177.695 175.328 0.108 0.000 1.092 201 H CA 1.827 57.950 56.048 0.125 0.000 1.302 201 H CB -0.199 29.622 29.762 0.098 0.000 1.373 201 H HN 0.234 nan 8.280 nan 0.000 0.497 202 I N 0.201 120.901 120.570 0.217 0.000 2.286 202 I HA -0.246 3.924 4.170 -0.001 0.000 0.248 202 I C 1.948 178.127 176.117 0.102 0.000 1.115 202 I CA 0.965 62.334 61.300 0.114 0.000 1.392 202 I CB -0.214 37.776 38.000 -0.016 0.000 1.065 202 I HN 0.216 nan 8.210 nan 0.000 0.418 203 L N 0.180 121.474 121.223 0.118 0.000 2.083 203 L HA -0.218 4.122 4.340 -0.001 0.000 0.209 203 L C 2.444 179.370 176.870 0.093 0.000 1.083 203 L CA 0.883 55.789 54.840 0.110 0.000 0.752 203 L CB -0.423 41.741 42.059 0.176 0.000 0.899 203 L HN 0.245 nan 8.230 nan 0.000 0.433 204 I N -0.071 120.577 120.570 0.129 0.000 2.361 204 I HA -0.257 3.913 4.170 -0.001 0.000 0.251 204 I C 2.183 178.345 176.117 0.076 0.000 1.133 204 I CA 1.591 62.948 61.300 0.095 0.000 1.413 204 I CB -0.874 37.199 38.000 0.121 0.000 1.073 204 I HN 0.291 nan 8.210 nan 0.000 0.424 205 L N 0.104 121.386 121.223 0.098 0.000 2.591 205 L HA 0.018 4.357 4.340 -0.001 0.000 0.228 205 L C 0.625 177.571 176.870 0.126 0.000 1.133 205 L CA 0.064 54.972 54.840 0.113 0.000 0.880 205 L CB -0.267 41.864 42.059 0.120 0.000 1.033 205 L HN 0.208 nan 8.230 nan 0.000 0.450 206 Q N -0.018 119.828 119.800 0.077 0.000 2.230 206 Q HA 0.231 4.571 4.340 -0.001 0.000 0.248 206 Q C -1.495 174.504 176.000 -0.001 0.000 0.915 206 Q CA -1.926 53.911 55.803 0.056 0.000 0.900 206 Q CB 0.959 29.692 28.738 -0.008 0.000 1.229 206 Q HN -0.114 nan 8.270 nan 0.000 0.439 207 P HA -0.085 nan 4.420 nan 0.000 0.219 207 P C 0.030 177.291 177.300 -0.064 0.000 1.150 207 P CA 0.960 64.060 63.100 -0.001 0.000 0.814 207 P CB 0.371 32.095 31.700 0.040 0.000 0.787 208 N N -0.183 118.424 118.700 -0.155 0.000 2.918 208 N HA 0.089 4.829 4.740 -0.001 0.000 0.247 208 N C 0.809 176.068 175.510 -0.417 0.000 1.117 208 N CA -0.154 52.752 53.050 -0.240 0.000 1.005 208 N CB 0.139 38.526 38.487 -0.167 0.000 1.297 208 N HN -0.276 nan 8.380 nan 0.000 0.513 209 K N -0.343 119.920 120.400 -0.228 0.000 2.148 209 K HA -0.062 4.258 4.320 -0.001 0.000 0.204 209 K C 1.820 178.296 176.600 -0.207 0.000 1.050 209 K CA 0.949 57.114 56.287 -0.204 0.000 0.942 209 K CB -0.253 32.183 32.500 -0.107 0.000 0.724 209 K HN 0.356 nan 8.250 nan 0.000 0.446 210 T N 0.141 114.604 114.554 -0.151 0.000 2.643 210 T HA -0.139 4.210 4.350 -0.001 0.000 0.264 210 T C 1.594 176.271 174.700 -0.039 0.000 1.045 210 T CA 1.613 63.666 62.100 -0.079 0.000 1.155 210 T CB -0.310 68.550 68.868 -0.013 0.000 0.863 210 T HN 0.359 nan 8.240 nan 0.000 0.420 211 F N 1.202 121.144 119.950 -0.014 0.000 2.234 211 F HA 0.236 4.762 4.527 -0.001 0.000 0.299 211 F C 2.348 178.146 175.800 -0.003 0.000 1.087 211 F CA 0.668 58.662 58.000 -0.009 0.000 1.340 211 F CB -0.710 38.287 39.000 -0.004 0.000 1.031 211 F HN 0.166 nan 8.300 nan 0.000 0.500 212 A N 0.276 122.781 122.820 -0.525 0.000 1.940 212 A HA -0.238 4.081 4.320 -0.001 0.000 0.219 212 A C 2.416 179.983 177.584 -0.027 0.000 1.176 212 A CA 1.649 53.518 52.037 -0.280 0.000 0.631 212 A CB -1.740 17.044 19.000 -0.361 0.000 0.814 212 A HN 0.734 nan 8.150 nan 0.000 0.446 213 C N -0.940 118.295 119.300 -0.108 0.000 2.432 213 C HA -0.129 4.331 4.460 -0.001 0.000 0.277 213 C C 2.771 177.743 174.990 -0.028 0.000 1.249 213 C CA 1.671 60.590 59.018 -0.166 0.000 1.725 213 C CB -1.278 26.248 27.740 -0.357 0.000 2.028 213 C HN 0.733 nan 8.230 nan 0.000 0.477 214 Q N -0.630 119.187 119.800 0.029 0.000 2.124 214 Q HA -0.237 4.103 4.340 -0.001 0.000 0.202 214 Q C 2.121 178.207 176.000 0.144 0.000 0.977 214 Q CA 2.009 57.863 55.803 0.086 0.000 0.850 214 Q CB -0.206 28.590 28.738 0.096 0.000 0.901 214 Q HN 0.685 nan 8.270 nan 0.000 0.429 215 M N -0.836 118.884 119.600 0.199 0.000 2.200 215 M HA -0.134 4.346 4.480 -0.001 0.000 0.265 215 M C 1.587 177.998 176.300 0.186 0.000 1.066 215 M CA 1.422 56.842 55.300 0.200 0.000 1.127 215 M CB -0.506 32.263 32.600 0.281 0.000 1.379 215 M HN 0.331 nan 8.290 nan 0.000 0.420 216 Y N 0.789 121.134 120.300 0.075 0.000 2.128 216 Y HA -0.279 4.271 4.550 -0.001 0.000 0.284 216 Y C 1.990 177.942 175.900 0.088 0.000 1.154 216 Y CA 2.239 60.383 58.100 0.073 0.000 1.149 216 Y CB -0.420 38.082 38.460 0.071 0.000 0.976 216 Y HN 0.356 nan 8.280 nan 0.000 0.505 217 N N 0.180 119.071 118.700 0.318 0.000 2.216 217 N HA -0.151 4.588 4.740 -0.001 0.000 0.183 217 N C 1.858 177.436 175.510 0.114 0.000 1.017 217 N CA 1.256 54.439 53.050 0.222 0.000 0.861 217 N CB -0.726 37.882 38.487 0.202 0.000 0.986 217 N HN 0.404 nan 8.380 nan 0.000 0.428 218 L N 1.280 122.572 121.223 0.116 0.000 2.012 218 L HA -0.072 4.267 4.340 -0.001 0.000 0.210 218 L C 1.955 178.927 176.870 0.170 0.000 1.073 218 L CA 1.411 56.322 54.840 0.117 0.000 0.748 218 L CB -0.717 41.421 42.059 0.133 0.000 0.891 218 L HN 0.091 nan 8.230 nan 0.000 0.431 219 L N -1.290 120.002 121.223 0.115 0.000 2.083 219 L HA -0.220 4.120 4.340 -0.001 0.000 0.209 219 L C 2.468 179.387 176.870 0.081 0.000 1.083 219 L CA 1.056 55.953 54.840 0.096 0.000 0.752 219 L CB -0.507 41.528 42.059 -0.040 0.000 0.899 219 L HN 0.297 nan 8.230 nan 0.000 0.433 220 L N -0.452 120.767 121.223 -0.008 0.000 2.275 220 L HA -0.129 4.210 4.340 -0.001 0.000 0.215 220 L C 2.728 179.605 176.870 0.011 0.000 1.119 220 L CA 1.184 56.012 54.840 -0.020 0.000 0.790 220 L CB -0.478 41.557 42.059 -0.039 0.000 0.919 220 L HN 0.427 nan 8.230 nan 0.000 0.443 221 S N -1.248 114.453 115.700 0.001 0.000 2.474 221 S HA -0.174 4.295 4.470 -0.001 0.000 0.235 221 S C 1.617 176.107 174.600 -0.183 0.000 0.997 221 S CA 0.691 58.828 58.200 -0.105 0.000 0.949 221 S CB -0.426 62.672 63.200 -0.171 0.000 0.766 221 S HN 0.447 nan 8.310 nan 0.000 0.517 222 Y N 1.074 121.360 120.300 -0.023 0.000 2.500 222 Y HA 0.254 4.804 4.550 -0.001 0.000 0.270 222 Y C 2.147 178.032 175.900 -0.025 0.000 1.134 222 Y CA 0.164 58.250 58.100 -0.023 0.000 1.293 222 Y CB -0.128 38.316 38.460 -0.027 0.000 1.063 222 Y HN 0.286 nan 8.280 nan 0.000 0.534 223 D N -0.544 119.915 120.400 0.098 0.000 2.110 223 D HA 0.069 4.709 4.640 -0.001 0.000 0.202 223 D C 1.740 178.057 176.300 0.029 0.000 0.975 223 D CA 1.691 55.719 54.000 0.046 0.000 0.839 223 D CB -0.263 40.543 40.800 0.011 0.000 0.996 223 D HN 0.314 nan 8.370 nan 0.000 0.464 224 G N -0.812 107.994 108.800 0.011 0.000 2.575 224 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.267 224 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.267 224 G C 0.608 175.515 174.900 0.012 0.000 1.264 224 G CA 0.080 45.181 45.100 0.001 0.000 0.935 224 G HN 0.672 nan 8.290 nan 0.000 0.568 225 G N 0.359 109.167 108.800 0.014 0.000 3.636 225 G HA2 0.469 4.429 3.960 -0.001 0.000 0.260 225 G HA3 0.469 4.429 3.960 -0.001 0.000 0.260 225 G C -0.118 174.809 174.900 0.044 0.000 1.014 225 G CA 0.426 45.542 45.100 0.027 0.000 1.797 225 G HN 0.599 nan 8.290 nan 0.000 0.637 226 D N -0.065 120.363 120.400 0.047 0.000 2.372 226 D HA 0.050 4.690 4.640 -0.001 0.000 0.243 226 D C 0.861 177.225 176.300 0.105 0.000 1.121 226 D CA -0.141 53.899 54.000 0.066 0.000 0.898 226 D CB 1.128 41.956 40.800 0.046 0.000 1.202 226 D HN 0.312 nan 8.370 nan 0.000 0.428 227 H N 1.035 120.108 119.070 0.005 0.000 2.553 227 H HA 0.209 4.764 4.556 -0.001 0.000 0.269 227 H C -0.125 175.207 175.328 0.007 0.000 1.011 227 H CA 0.471 56.522 56.048 0.005 0.000 1.150 227 H CB 0.069 29.834 29.762 0.005 0.000 1.339 227 H HN 0.119 nan 8.280 nan 0.000 0.604 228 L N -0.009 121.187 121.223 -0.045 0.000 2.461 228 L HA 0.249 4.589 4.340 -0.001 0.000 0.242 228 L C -0.689 176.163 176.870 -0.032 0.000 1.143 228 L CA -0.999 53.788 54.840 -0.089 0.000 0.984 228 L CB 1.451 43.457 42.059 -0.088 0.000 1.573 228 L HN 0.153 nan 8.230 nan 0.000 0.404 229 K N 1.133 121.517 120.400 -0.026 0.000 2.511 229 K HA 0.017 4.337 4.320 -0.001 0.000 0.280 229 K C 0.010 176.611 176.600 0.001 0.000 1.008 229 K CA 0.146 56.427 56.287 -0.010 0.000 1.050 229 K CB 0.389 32.889 32.500 -0.000 0.000 0.889 229 K HN 0.492 nan 8.250 nan 0.000 0.484 230 S N 2.672 118.375 115.700 0.004 0.000 2.561 230 S HA -0.114 4.356 4.470 -0.001 0.000 0.294 230 S C 1.191 175.794 174.600 0.005 0.000 1.294 230 S CA -0.616 57.587 58.200 0.006 0.000 1.055 230 S CB 0.257 63.462 63.200 0.009 0.000 0.819 230 S HN 0.630 nan 8.310 nan 0.000 0.503 231 L N 4.549 125.767 121.223 -0.008 0.000 2.187 231 L HA -0.040 4.300 4.340 -0.001 0.000 0.213 231 L C 2.180 179.038 176.870 -0.019 0.000 1.100 231 L CA 1.926 56.755 54.840 -0.019 0.000 0.765 231 L CB -0.863 41.165 42.059 -0.052 0.000 0.904 231 L HN 0.869 nan 8.230 nan 0.000 0.437 232 E N -0.838 119.359 120.200 -0.006 0.000 2.333 232 E HA -0.162 4.187 4.350 -0.001 0.000 0.198 232 E C 1.873 178.508 176.600 0.057 0.000 1.007 232 E CA 0.800 57.221 56.400 0.035 0.000 0.845 232 E CB -0.107 29.638 29.700 0.075 0.000 0.766 232 E HN 0.547 nan 8.360 nan 0.000 0.507 233 L N 0.602 121.854 121.223 0.049 0.000 2.607 233 L HA 0.097 4.437 4.340 -0.001 0.000 0.228 233 L C 0.332 177.248 176.870 0.078 0.000 1.123 233 L CA -0.214 54.666 54.840 0.066 0.000 0.890 233 L CB 0.748 42.835 42.059 0.048 0.000 1.103 233 L HN -0.124 nan 8.230 nan 0.000 0.468 234 V N 3.109 123.069 119.914 0.077 0.000 2.470 234 V HA 0.162 4.281 4.120 -0.001 0.000 0.276 234 V C -1.811 174.404 176.094 0.202 0.000 1.040 234 V CA -1.130 61.236 62.300 0.110 0.000 1.008 234 V CB 0.552 32.433 31.823 0.097 0.000 0.990 234 V HN 0.035 nan 8.190 nan 0.000 0.477 235 P HA 0.301 nan 4.420 nan 0.000 0.281 235 P C -0.827 176.541 177.300 0.114 0.000 1.264 235 P CA -0.626 62.595 63.100 0.201 0.000 0.824 235 P CB 1.166 32.934 31.700 0.113 0.000 1.092 236 N N 0.906 119.572 118.700 -0.056 0.000 2.418 236 N HA 0.075 4.814 4.740 -0.001 0.000 0.283 236 N C 0.666 176.129 175.510 -0.078 0.000 1.267 236 N CA -0.279 52.642 53.050 -0.215 0.000 0.975 236 N CB -0.945 37.215 38.487 -0.546 0.000 1.167 236 N HN 0.143 nan 8.380 nan 0.000 0.581 237 N N -0.989 117.669 118.700 -0.070 0.000 2.453 237 N HA -0.111 4.629 4.740 -0.001 0.000 0.183 237 N C 0.913 176.409 175.510 -0.023 0.000 1.041 237 N CA 0.706 53.737 53.050 -0.030 0.000 0.900 237 N CB -0.257 38.216 38.487 -0.023 0.000 0.961 237 N HN 0.627 nan 8.380 nan 0.000 0.443 238 Q N -0.281 119.500 119.800 -0.033 0.000 2.482 238 Q HA 0.169 4.508 4.340 -0.001 0.000 0.209 238 Q C 0.581 176.579 176.000 -0.003 0.000 0.961 238 Q CA 0.440 56.233 55.803 -0.016 0.000 0.945 238 Q CB -0.084 28.644 28.738 -0.017 0.000 1.012 238 Q HN 0.380 nan 8.270 nan 0.000 0.515 239 G N 0.147 108.949 108.800 0.003 0.000 2.176 239 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.252 239 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.252 239 G C -0.388 174.541 174.900 0.048 0.000 1.024 239 G CA 0.252 45.367 45.100 0.026 0.000 0.755 239 G HN 0.281 nan 8.290 nan 0.000 0.507 240 L N 1.233 122.493 121.223 0.061 0.000 2.322 240 L HA 0.602 4.941 4.340 -0.001 0.000 0.281 240 L C 1.215 178.229 176.870 0.241 0.000 1.014 240 L CA -0.526 54.377 54.840 0.106 0.000 0.815 240 L CB 1.797 43.907 42.059 0.084 0.000 1.247 240 L HN 0.348 nan 8.230 nan 0.000 0.421 241 T N -0.802 113.887 114.554 0.224 0.000 2.816 241 T HA 0.263 4.613 4.350 -0.001 0.000 0.282 241 T C -1.967 172.861 174.700 0.212 0.000 0.993 241 T CA -1.633 60.620 62.100 0.255 0.000 0.994 241 T CB 1.219 70.203 68.868 0.193 0.000 1.025 241 T HN 0.299 nan 8.240 nan 0.000 0.529 242 P HA -0.084 nan 4.420 nan 0.000 0.216 242 P C 1.295 178.727 177.300 0.221 0.000 1.153 242 P CA 0.683 63.814 63.100 0.052 0.000 0.858 242 P CB -0.164 31.560 31.700 0.041 0.000 0.789 243 F N 1.616 121.628 119.950 0.103 0.000 2.095 243 F HA -0.204 4.322 4.527 -0.001 0.000 0.298 243 F C 2.143 178.058 175.800 0.191 0.000 1.104 243 F CA 1.715 59.801 58.000 0.145 0.000 1.232 243 F CB -0.860 38.211 39.000 0.117 0.000 0.987 243 F HN -0.257 nan 8.300 nan 0.000 0.475 244 K N 0.306 120.675 120.400 -0.051 0.000 2.097 244 K HA -0.129 4.190 4.320 -0.001 0.000 0.205 244 K C 2.000 178.525 176.600 -0.125 0.000 1.050 244 K CA 1.370 57.541 56.287 -0.194 0.000 0.938 244 K CB -0.792 31.671 32.500 -0.062 0.000 0.718 244 K HN 0.350 nan 8.250 nan 0.000 0.442 245 L N 0.458 121.689 121.223 0.013 0.000 2.046 245 L HA -0.002 4.337 4.340 -0.001 0.000 0.208 245 L C 2.078 178.932 176.870 -0.026 0.000 1.077 245 L CA 2.111 56.972 54.840 0.034 0.000 0.747 245 L CB -1.001 41.159 42.059 0.169 0.000 0.896 245 L HN 0.226 nan 8.230 nan 0.000 0.432 246 A N -0.485 122.337 122.820 0.003 0.000 1.908 246 A HA -0.121 4.199 4.320 -0.001 0.000 0.218 246 A C 2.341 179.766 177.584 -0.265 0.000 1.181 246 A CA 1.739 53.767 52.037 -0.014 0.000 0.627 246 A CB -1.614 17.483 19.000 0.162 0.000 0.818 246 A HN 0.539 nan 8.150 nan 0.000 0.445 247 G N -0.683 107.762 108.800 -0.591 0.000 2.433 247 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.216 247 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.216 247 G C 1.528 176.087 174.900 -0.568 0.000 1.186 247 G CA 1.177 45.574 45.100 -1.171 0.000 0.779 247 G HN 0.316 nan 8.290 nan 0.000 0.543 248 V N 0.907 120.623 119.914 -0.331 0.000 2.332 248 V HA -0.129 3.990 4.120 -0.001 0.000 0.248 248 V C 2.595 178.609 176.094 -0.134 0.000 1.055 248 V CA 1.980 64.168 62.300 -0.187 0.000 1.038 248 V CB -0.257 31.503 31.823 -0.106 0.000 0.651 248 V HN 0.333 nan 8.190 nan 0.000 0.450 249 E N -0.319 119.815 120.200 -0.110 0.000 2.502 249 E HA 0.109 4.459 4.350 -0.001 0.000 0.194 249 E C 1.726 178.288 176.600 -0.063 0.000 1.062 249 E CA 0.762 57.132 56.400 -0.050 0.000 0.867 249 E CB -0.036 29.663 29.700 -0.002 0.000 0.888 249 E HN 0.666 nan 8.360 nan 0.000 0.510 250 G N 2.871 111.595 108.800 -0.127 0.000 2.221 250 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.265 250 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.265 250 G C 0.178 175.054 174.900 -0.041 0.000 1.041 250 G CA 0.359 45.401 45.100 -0.096 0.000 0.807 250 G HN 0.203 nan 8.290 nan 0.000 0.502 251 N N 0.751 119.430 118.700 -0.035 0.000 2.605 251 N HA 0.214 4.954 4.740 -0.001 0.000 0.258 251 N C 1.746 177.303 175.510 0.079 0.000 1.156 251 N CA -0.679 52.382 53.050 0.018 0.000 1.008 251 N CB -0.022 38.480 38.487 0.023 0.000 1.354 251 N HN 0.133 nan 8.380 nan 0.000 0.509 252 I N 2.428 123.046 120.570 0.080 0.000 2.286 252 I HA -0.226 3.944 4.170 -0.001 0.000 0.248 252 I C 2.064 178.261 176.117 0.134 0.000 1.115 252 I CA 0.745 62.127 61.300 0.137 0.000 1.392 252 I CB -0.845 37.207 38.000 0.086 0.000 1.065 252 I HN 0.265 nan 8.210 nan 0.000 0.418 253 V N 0.322 120.278 119.914 0.069 0.000 2.261 253 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 253 V C 2.573 178.699 176.094 0.053 0.000 1.047 253 V CA 1.509 63.828 62.300 0.032 0.000 1.015 253 V CB -0.484 31.324 31.823 -0.026 0.000 0.642 253 V HN 0.289 nan 8.190 nan 0.000 0.446 254 M N -1.337 118.296 119.600 0.056 0.000 2.254 254 M HA -0.033 4.447 4.480 -0.001 0.000 0.265 254 M C 2.105 178.531 176.300 0.209 0.000 1.066 254 M CA 1.386 56.721 55.300 0.057 0.000 1.123 254 M CB -1.204 31.393 32.600 -0.004 0.000 1.388 254 M HN 0.414 nan 8.290 nan 0.000 0.425 255 F N 1.746 121.747 119.950 0.084 0.000 2.146 255 F HA -0.185 4.342 4.527 -0.001 0.000 0.298 255 F C 2.332 178.258 175.800 0.210 0.000 1.096 255 F CA 1.675 59.779 58.000 0.173 0.000 1.275 255 F CB -0.467 38.584 39.000 0.085 0.000 1.008 255 F HN 0.230 nan 8.300 nan 0.000 0.480 256 Q N -1.302 118.554 119.800 0.092 0.000 2.046 256 Q HA -0.261 4.079 4.340 -0.001 0.000 0.200 256 Q C 2.175 178.157 176.000 -0.029 0.000 0.975 256 Q CA 1.800 57.578 55.803 -0.040 0.000 0.836 256 Q CB -0.536 28.210 28.738 0.015 0.000 0.896 256 Q HN 0.523 nan 8.270 nan 0.000 0.428 257 H N 0.768 119.791 119.070 -0.079 0.000 2.289 257 H HA -0.118 4.437 4.556 -0.001 0.000 0.296 257 H C 1.772 176.996 175.328 -0.172 0.000 1.091 257 H CA 1.769 57.745 56.048 -0.120 0.000 1.274 257 H CB -0.189 29.489 29.762 -0.140 0.000 1.364 257 H HN 0.118 nan 8.280 nan 0.000 0.490 258 L N -0.703 120.414 121.223 -0.177 0.000 2.156 258 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 258 L C 2.759 179.226 176.870 -0.672 0.000 1.095 258 L CA 1.070 55.696 54.840 -0.357 0.000 0.770 258 L CB -0.348 41.655 42.059 -0.093 0.000 0.914 258 L HN 0.394 nan 8.230 nan 0.000 0.439 259 M N -0.230 119.014 119.600 -0.594 0.000 2.067 259 M HA -0.277 4.203 4.480 -0.001 0.000 0.260 259 M C 2.261 178.315 176.300 -0.410 0.000 1.069 259 M CA 1.923 56.827 55.300 -0.660 0.000 1.117 259 M CB 0.032 32.436 32.600 -0.327 0.000 1.334 259 M HN 0.168 nan 8.290 nan 0.000 0.407 260 Q N 0.106 119.736 119.800 -0.283 0.000 2.167 260 Q HA -0.161 4.178 4.340 -0.001 0.000 0.202 260 Q C 1.912 177.797 176.000 -0.193 0.000 0.970 260 Q CA 1.533 57.222 55.803 -0.189 0.000 0.855 260 Q CB -0.124 28.535 28.738 -0.132 0.000 0.911 260 Q HN 0.431 nan 8.270 nan 0.000 0.438 261 K N 0.572 120.795 120.400 -0.296 0.000 1.991 261 K HA -0.254 4.065 4.320 -0.001 0.000 0.212 261 K C 2.044 178.539 176.600 -0.175 0.000 1.049 261 K CA 1.898 58.023 56.287 -0.270 0.000 0.932 261 K CB -0.056 32.228 32.500 -0.360 0.000 0.717 261 K HN 0.211 nan 8.250 nan 0.000 0.441 262 R N 0.713 121.058 120.500 -0.258 0.000 2.105 262 R HA -0.140 4.199 4.340 -0.001 0.000 0.239 262 R C 1.982 178.216 176.300 -0.111 0.000 1.135 262 R CA 1.758 57.744 56.100 -0.191 0.000 0.967 262 R CB -0.348 29.783 30.300 -0.282 0.000 0.861 262 R HN 0.091 nan 8.270 nan 0.000 0.442 263 K N -0.074 120.257 120.400 -0.115 0.000 2.097 263 K HA -0.157 4.163 4.320 -0.001 0.000 0.206 263 K C 2.214 178.792 176.600 -0.036 0.000 1.049 263 K CA 1.419 57.664 56.287 -0.069 0.000 0.933 263 K CB -0.316 32.141 32.500 -0.072 0.000 0.717 263 K HN 0.327 nan 8.250 nan 0.000 0.442 264 H N 0.512 119.520 119.070 -0.103 0.000 2.428 264 H HA 0.007 4.563 4.556 -0.001 0.000 0.296 264 H C 0.735 176.022 175.328 -0.068 0.000 1.062 264 H CA 0.766 56.766 56.048 -0.080 0.000 1.350 264 H CB 0.336 30.046 29.762 -0.086 0.000 1.403 264 H HN -0.056 nan 8.280 nan 0.000 0.533 265 I N 0.000 120.620 120.570 0.084 0.000 2.984 265 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 265 I CA 0.000 61.322 61.300 0.038 0.000 1.566 265 I CB 0.000 38.012 38.000 0.020 0.000 1.214 265 I HN 0.000 nan 8.210 nan 0.000 0.494