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 1yt0_1_A DATA FIRST_RESID 74 DATA SEQUENCE EKFAFQAEVN RMMKLIINSL YKNKEIFLRE LISNASDALD KIRLISLTDE DATA SEQUENCE NALAGNEELT VKIKCDKEKN LLHVTDTGVG MTREELVKNL GTIXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXGVGFYSAF LVADKVIVTS KHNNDTQHIW DATA SEQUENCE ESDSNEFSVI ADPRGNTLGR GTTITLVLKE EASDYLELDT IKNLVKKYSQ DATA SEQUENCE FINFPIYVWS SKTXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXKTVWDW ELMN 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 74 E HA 0.000 nan 4.350 nan 0.000 0.291 74 E C 0.000 176.494 176.600 -0.177 0.000 1.382 74 E CA 0.000 56.361 56.400 -0.065 0.000 0.976 74 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 75 K N 0.794 120.856 120.400 -0.563 0.000 2.221 75 K HA 0.602 4.915 4.320 -0.012 0.000 0.258 75 K C -1.133 174.887 176.600 -0.967 0.000 0.944 75 K CA -0.337 55.638 56.287 -0.519 0.000 0.823 75 K CB 1.405 33.705 32.500 -0.333 0.000 1.113 75 K HN -0.194 nan 8.250 nan 0.000 0.431 76 F N 0.215 119.756 119.950 -0.681 0.000 2.626 76 F HA 0.563 5.083 4.527 -0.013 0.000 0.311 76 F C -0.160 175.083 175.800 -0.928 0.000 1.088 76 F CA -1.169 56.327 58.000 -0.840 0.000 0.949 76 F CB 1.466 39.773 39.000 -1.156 0.000 1.322 76 F HN 0.454 nan 8.300 nan 0.000 0.461 77 A N 0.875 123.487 122.820 -0.347 0.000 2.306 77 A HA 0.783 5.095 4.320 -0.012 0.000 0.330 77 A C -1.196 176.355 177.584 -0.056 0.000 1.146 77 A CA -0.488 51.433 52.037 -0.193 0.000 0.827 77 A CB 0.391 19.363 19.000 -0.047 0.000 1.178 77 A HN 0.572 nan 8.150 nan 0.000 0.490 78 F N 0.534 120.600 119.950 0.193 0.000 2.389 78 F HA 0.280 4.800 4.527 -0.013 0.000 0.337 78 F C 1.217 177.116 175.800 0.166 0.000 1.112 78 F CA 0.387 58.567 58.000 0.300 0.000 1.192 78 F CB 0.958 40.092 39.000 0.223 0.000 1.185 78 F HN 0.715 nan 8.300 nan 0.000 0.552 79 Q N 1.822 121.854 119.800 0.386 0.000 2.421 79 Q HA 0.199 4.532 4.340 -0.012 0.000 0.255 79 Q C 0.962 177.060 176.000 0.163 0.000 1.013 79 Q CA 0.149 56.084 55.803 0.220 0.000 0.895 79 Q CB 1.384 30.237 28.738 0.192 0.000 1.271 79 Q HN 0.897 nan 8.270 nan 0.000 0.460 80 A N 3.401 126.283 122.820 0.103 0.000 1.917 80 A HA -0.269 4.044 4.320 -0.012 0.000 0.219 80 A C 1.641 179.244 177.584 0.031 0.000 1.182 80 A CA 2.109 54.181 52.037 0.060 0.000 0.633 80 A CB -0.575 18.452 19.000 0.045 0.000 0.819 80 A HN 0.922 nan 8.150 nan 0.000 0.448 81 E N -0.348 119.874 120.200 0.037 0.000 2.110 81 E HA -0.094 4.249 4.350 -0.012 0.000 0.193 81 E C 1.970 178.555 176.600 -0.024 0.000 0.988 81 E CA 1.165 57.574 56.400 0.015 0.000 0.804 81 E CB -0.480 29.240 29.700 0.034 0.000 0.745 81 E HN 0.400 nan 8.360 nan 0.000 0.458 82 V N 1.677 121.576 119.914 -0.025 0.000 2.295 82 V HA -0.270 3.843 4.120 -0.012 0.000 0.246 82 V C 1.770 177.679 176.094 -0.309 0.000 1.049 82 V CA 1.784 63.971 62.300 -0.187 0.000 1.024 82 V CB -0.581 31.175 31.823 -0.112 0.000 0.648 82 V HN 0.290 nan 8.190 nan 0.000 0.447 83 N N 0.471 119.060 118.700 -0.185 0.000 2.149 83 N HA -0.160 4.573 4.740 -0.012 0.000 0.188 83 N C 1.973 177.388 175.510 -0.158 0.000 1.019 83 N CA 1.458 54.390 53.050 -0.197 0.000 0.857 83 N CB -0.334 38.105 38.487 -0.080 0.000 0.997 83 N HN 0.530 nan 8.380 nan 0.000 0.426 84 R N -0.062 120.378 120.500 -0.099 0.000 2.075 84 R HA 0.044 4.377 4.340 -0.012 0.000 0.232 84 R C 2.135 178.391 176.300 -0.073 0.000 1.126 84 R CA 0.729 56.789 56.100 -0.067 0.000 0.963 84 R CB -0.207 30.072 30.300 -0.034 0.000 0.858 84 R HN 0.170 nan 8.270 nan 0.000 0.435 85 M N 0.638 120.184 119.600 -0.091 0.000 2.065 85 M HA -0.164 4.309 4.480 -0.012 0.000 0.259 85 M C 2.296 178.552 176.300 -0.073 0.000 1.069 85 M CA 1.821 57.085 55.300 -0.061 0.000 1.110 85 M CB -0.555 32.015 32.600 -0.050 0.000 1.328 85 M HN 0.191 nan 8.290 nan 0.000 0.405 86 M N -0.552 118.942 119.600 -0.177 0.000 2.082 86 M HA -0.291 4.182 4.480 -0.012 0.000 0.258 86 M C 2.035 178.284 176.300 -0.085 0.000 1.069 86 M CA 1.817 57.028 55.300 -0.147 0.000 1.102 86 M CB -0.527 31.879 32.600 -0.323 0.000 1.336 86 M HN 0.200 nan 8.290 nan 0.000 0.404 87 K N 0.279 120.620 120.400 -0.098 0.000 2.057 87 K HA -0.100 4.213 4.320 -0.012 0.000 0.206 87 K C 1.952 178.535 176.600 -0.029 0.000 1.050 87 K CA 1.071 57.321 56.287 -0.062 0.000 0.935 87 K CB -0.300 32.163 32.500 -0.062 0.000 0.715 87 K HN 0.320 nan 8.250 nan 0.000 0.439 88 L N 1.170 122.378 121.223 -0.024 0.000 2.083 88 L HA -0.181 4.151 4.340 -0.012 0.000 0.209 88 L C 2.136 179.013 176.870 0.010 0.000 1.083 88 L CA 1.145 55.983 54.840 -0.005 0.000 0.752 88 L CB -0.072 41.985 42.059 -0.003 0.000 0.899 88 L HN 0.207 nan 8.230 nan 0.000 0.433 89 I N -0.552 120.029 120.570 0.018 0.000 2.202 89 I HA -0.302 3.860 4.170 -0.012 0.000 0.242 89 I C 2.247 178.387 176.117 0.038 0.000 1.091 89 I CA 0.830 62.154 61.300 0.040 0.000 1.368 89 I CB -0.174 37.867 38.000 0.069 0.000 1.058 89 I HN 0.178 nan 8.210 nan 0.000 0.410 90 I N 0.997 121.585 120.570 0.030 0.000 2.454 90 I HA -0.259 3.904 4.170 -0.012 0.000 0.254 90 I C 1.962 178.093 176.117 0.023 0.000 1.156 90 I CA 1.561 62.879 61.300 0.029 0.000 1.433 90 I CB -1.269 36.738 38.000 0.011 0.000 1.082 90 I HN 0.395 nan 8.210 nan 0.000 0.432 91 N N 0.358 119.067 118.700 0.016 0.000 2.387 91 N HA -0.039 4.693 4.740 -0.012 0.000 0.176 91 N C 1.681 177.203 175.510 0.020 0.000 1.022 91 N CA 1.173 54.232 53.050 0.015 0.000 0.883 91 N CB 0.116 38.607 38.487 0.006 0.000 1.019 91 N HN 0.327 nan 8.380 nan 0.000 0.435 92 S N -0.150 115.564 115.700 0.023 0.000 2.660 92 S HA 0.283 4.746 4.470 -0.012 0.000 0.227 92 S C 0.991 175.610 174.600 0.032 0.000 0.948 92 S CA -0.163 58.052 58.200 0.025 0.000 0.948 92 S CB -0.164 63.049 63.200 0.022 0.000 0.779 92 S HN 0.162 nan 8.310 nan 0.000 0.487 93 L N -0.478 120.769 121.223 0.039 0.000 3.521 93 L HA 0.286 4.618 4.340 -0.012 0.000 0.323 93 L C 2.188 179.094 176.870 0.060 0.000 1.268 93 L CA 0.227 55.097 54.840 0.050 0.000 1.064 93 L CB -0.566 41.526 42.059 0.054 0.000 1.455 93 L HN 0.398 nan 8.230 nan 0.000 0.622 94 Y N 0.416 120.747 120.300 0.052 0.000 2.365 94 Y HA -0.310 4.233 4.550 -0.012 0.000 0.287 94 Y C 2.316 178.255 175.900 0.065 0.000 1.162 94 Y CA 2.342 60.475 58.100 0.055 0.000 1.260 94 Y CB -0.964 37.521 38.460 0.042 0.000 0.976 94 Y HN 0.405 nan 8.280 nan 0.000 0.548 95 K N -0.112 120.326 120.400 0.063 0.000 2.067 95 K HA 0.019 4.331 4.320 -0.012 0.000 0.203 95 K C 0.842 177.495 176.600 0.089 0.000 1.048 95 K CA 0.983 57.310 56.287 0.067 0.000 0.954 95 K CB -0.387 32.145 32.500 0.054 0.000 0.737 95 K HN 0.585 nan 8.250 nan 0.000 0.444 96 N N 1.112 119.868 118.700 0.093 0.000 3.301 96 N HA 0.191 4.924 4.740 -0.012 0.000 0.289 96 N C 0.112 175.710 175.510 0.146 0.000 1.343 96 N CA -0.086 53.035 53.050 0.117 0.000 1.136 96 N CB 1.243 39.788 38.487 0.097 0.000 1.402 96 N HN 0.392 nan 8.380 nan 0.000 0.516 97 K N 0.517 121.031 120.400 0.190 0.000 2.148 97 K HA -0.107 4.205 4.320 -0.012 0.000 0.204 97 K C 1.464 178.277 176.600 0.355 0.000 1.050 97 K CA 0.804 57.234 56.287 0.238 0.000 0.942 97 K CB 0.264 32.915 32.500 0.252 0.000 0.724 97 K HN 0.387 nan 8.250 nan 0.000 0.446 98 E N 1.772 122.204 120.200 0.386 0.000 2.501 98 E HA -0.203 4.140 4.350 -0.012 0.000 0.203 98 E C 1.569 178.209 176.600 0.066 0.000 1.072 98 E CA 0.832 57.440 56.400 0.346 0.000 0.885 98 E CB -0.522 29.418 29.700 0.399 0.000 0.813 98 E HN 0.417 nan 8.360 nan 0.000 0.556 99 I N 1.106 121.719 120.570 0.072 0.000 2.614 99 I HA -0.214 3.948 4.170 -0.012 0.000 0.258 99 I C 2.107 178.082 176.117 -0.236 0.000 1.189 99 I CA 0.711 61.945 61.300 -0.110 0.000 1.462 99 I CB -0.192 37.793 38.000 -0.025 0.000 1.092 99 I HN 0.109 nan 8.210 nan 0.000 0.442 100 F N 0.236 120.095 119.950 -0.152 0.000 2.126 100 F HA -0.251 4.268 4.527 -0.013 0.000 0.299 100 F C 1.927 177.607 175.800 -0.200 0.000 1.096 100 F CA 1.245 59.130 58.000 -0.192 0.000 1.255 100 F CB -1.215 37.650 39.000 -0.225 0.000 0.997 100 F HN 0.001 nan 8.300 nan 0.000 0.479 101 L N 0.946 121.211 121.223 -1.597 0.000 2.201 101 L HA -0.045 4.287 4.340 -0.012 0.000 0.212 101 L C 2.712 179.259 176.870 -0.538 0.000 1.105 101 L CA 1.512 55.726 54.840 -1.043 0.000 0.775 101 L CB -0.961 40.529 42.059 -0.948 0.000 0.913 101 L HN 0.320 nan 8.230 nan 0.000 0.440 102 R N -0.896 119.145 120.500 -0.765 0.000 2.073 102 R HA -0.109 4.224 4.340 -0.012 0.000 0.229 102 R C 1.950 178.010 176.300 -0.400 0.000 1.120 102 R CA 1.094 56.678 56.100 -0.859 0.000 0.967 102 R CB 0.013 29.432 30.300 -1.468 0.000 0.862 102 R HN 0.343 nan 8.270 nan 0.000 0.436 103 E N 0.961 120.970 120.200 -0.318 0.000 2.072 103 E HA -0.175 4.168 4.350 -0.012 0.000 0.191 103 E C 2.133 178.664 176.600 -0.115 0.000 0.985 103 E CA 0.953 57.250 56.400 -0.171 0.000 0.801 103 E CB -0.229 29.397 29.700 -0.123 0.000 0.750 103 E HN 0.396 nan 8.360 nan 0.000 0.452 104 L N 0.438 121.590 121.223 -0.118 0.000 2.056 104 L HA -0.110 4.222 4.340 -0.012 0.000 0.207 104 L C 2.580 179.420 176.870 -0.050 0.000 1.078 104 L CA 0.924 55.732 54.840 -0.053 0.000 0.749 104 L CB -0.421 41.624 42.059 -0.024 0.000 0.901 104 L HN 0.092 nan 8.230 nan 0.000 0.433 105 I N -0.846 119.680 120.570 -0.074 0.000 2.454 105 I HA -0.271 3.891 4.170 -0.012 0.000 0.254 105 I C 2.776 178.883 176.117 -0.017 0.000 1.156 105 I CA 1.001 62.285 61.300 -0.026 0.000 1.433 105 I CB -0.129 37.872 38.000 0.002 0.000 1.082 105 I HN 0.223 nan 8.210 nan 0.000 0.432 106 S N 1.018 116.690 115.700 -0.047 0.000 2.371 106 S HA -0.121 4.342 4.470 -0.012 0.000 0.224 106 S C 1.820 176.403 174.600 -0.027 0.000 1.029 106 S CA 1.319 59.501 58.200 -0.030 0.000 0.978 106 S CB -0.145 63.020 63.200 -0.060 0.000 0.833 106 S HN 0.409 nan 8.310 nan 0.000 0.466 107 N N 1.909 120.585 118.700 -0.041 0.000 2.188 107 N HA 0.086 4.819 4.740 -0.012 0.000 0.184 107 N C 1.845 177.319 175.510 -0.060 0.000 1.018 107 N CA 1.206 54.225 53.050 -0.052 0.000 0.858 107 N CB -0.837 37.618 38.487 -0.052 0.000 0.989 107 N HN 0.495 nan 8.380 nan 0.000 0.426 108 A N 0.415 123.204 122.820 -0.052 0.000 1.858 108 A HA -0.153 4.159 4.320 -0.012 0.000 0.216 108 A C 2.442 179.964 177.584 -0.104 0.000 1.190 108 A CA 2.037 54.029 52.037 -0.076 0.000 0.617 108 A CB -1.138 17.830 19.000 -0.053 0.000 0.827 108 A HN 0.312 nan 8.150 nan 0.000 0.443 109 S N -0.307 115.371 115.700 -0.037 0.000 2.387 109 S HA -0.227 4.235 4.470 -0.012 0.000 0.230 109 S C 1.618 176.229 174.600 0.018 0.000 1.035 109 S CA 1.977 60.198 58.200 0.035 0.000 1.014 109 S CB -0.582 62.697 63.200 0.132 0.000 0.836 109 S HN 0.569 nan 8.310 nan 0.000 0.466 110 D N 0.976 121.368 120.400 -0.012 0.000 2.149 110 D HA 0.100 4.733 4.640 -0.012 0.000 0.201 110 D C 2.181 178.447 176.300 -0.056 0.000 0.972 110 D CA 1.203 55.193 54.000 -0.017 0.000 0.835 110 D CB -0.605 40.177 40.800 -0.030 0.000 0.966 110 D HN 0.487 nan 8.370 nan 0.000 0.476 111 A N 0.357 123.118 122.820 -0.098 0.000 1.969 111 A HA -0.045 4.268 4.320 -0.012 0.000 0.218 111 A C 2.247 179.727 177.584 -0.174 0.000 1.169 111 A CA 0.655 52.618 52.037 -0.124 0.000 0.635 111 A CB -0.571 18.349 19.000 -0.132 0.000 0.810 111 A HN 0.200 nan 8.150 nan 0.000 0.445 112 L N -0.688 120.373 121.223 -0.269 0.000 2.240 112 L HA -0.101 4.231 4.340 -0.012 0.000 0.211 112 L C 1.646 178.377 176.870 -0.231 0.000 1.106 112 L CA 0.824 55.380 54.840 -0.475 0.000 0.793 112 L CB -0.348 40.998 42.059 -1.188 0.000 0.927 112 L HN 0.294 nan 8.230 nan 0.000 0.446 113 D N 0.180 120.565 120.400 -0.024 0.000 2.162 113 D HA -0.121 4.512 4.640 -0.012 0.000 0.203 113 D C 2.122 178.443 176.300 0.034 0.000 0.967 113 D CA 0.948 55.015 54.000 0.112 0.000 0.840 113 D CB 0.109 40.979 40.800 0.118 0.000 0.972 113 D HN 0.231 nan 8.370 nan 0.000 0.482 114 K N 0.276 120.666 120.400 -0.016 0.000 2.026 114 K HA -0.123 4.190 4.320 -0.012 0.000 0.208 114 K C 2.067 178.645 176.600 -0.036 0.000 1.048 114 K CA 0.560 56.832 56.287 -0.025 0.000 0.929 114 K CB -0.081 32.396 32.500 -0.038 0.000 0.713 114 K HN 0.041 nan 8.250 nan 0.000 0.439 115 I N 1.586 122.113 120.570 -0.071 0.000 2.315 115 I HA -0.203 3.959 4.170 -0.012 0.000 0.248 115 I C 2.295 178.391 176.117 -0.035 0.000 1.117 115 I CA 1.232 62.484 61.300 -0.079 0.000 1.404 115 I CB -0.229 37.697 38.000 -0.123 0.000 1.071 115 I HN 0.034 nan 8.210 nan 0.000 0.419 116 R N -0.191 120.307 120.500 -0.003 0.000 2.081 116 R HA -0.128 4.205 4.340 -0.012 0.000 0.235 116 R C 2.285 178.605 176.300 0.032 0.000 1.131 116 R CA 1.528 57.655 56.100 0.046 0.000 0.960 116 R CB -0.255 30.125 30.300 0.134 0.000 0.856 116 R HN 0.367 nan 8.270 nan 0.000 0.436 117 L N 0.248 121.486 121.223 0.025 0.000 2.156 117 L HA -0.141 4.192 4.340 -0.012 0.000 0.208 117 L C 2.202 179.076 176.870 0.007 0.000 1.095 117 L CA 0.548 55.398 54.840 0.017 0.000 0.770 117 L CB -0.204 41.863 42.059 0.014 0.000 0.914 117 L HN 0.254 nan 8.230 nan 0.000 0.439 118 I N -0.147 120.422 120.570 -0.003 0.000 2.315 118 I HA -0.213 3.949 4.170 -0.012 0.000 0.248 118 I C 2.550 178.663 176.117 -0.006 0.000 1.117 118 I CA 1.607 62.903 61.300 -0.007 0.000 1.404 118 I CB -0.945 37.041 38.000 -0.024 0.000 1.071 118 I HN 0.336 nan 8.210 nan 0.000 0.419 119 S N 0.338 116.034 115.700 -0.005 0.000 2.660 119 S HA 0.047 4.510 4.470 -0.012 0.000 0.228 119 S C 1.724 176.327 174.600 0.004 0.000 0.966 119 S CA 0.278 58.477 58.200 -0.002 0.000 0.940 119 S CB -0.507 62.693 63.200 0.000 0.000 0.773 119 S HN 0.413 nan 8.310 nan 0.000 0.535 120 L N 1.248 122.474 121.223 0.006 0.000 2.202 120 L HA 0.080 4.413 4.340 -0.012 0.000 0.205 120 L C 2.589 179.462 176.870 0.005 0.000 1.083 120 L CA 1.389 56.233 54.840 0.007 0.000 0.790 120 L CB -0.448 41.616 42.059 0.008 0.000 0.942 120 L HN 0.581 nan 8.230 nan 0.000 0.452 121 T N -5.457 109.099 114.554 0.004 0.000 3.044 121 T HA 0.096 4.438 4.350 -0.012 0.000 0.260 121 T C 0.067 174.769 174.700 0.003 0.000 1.019 121 T CA -0.310 61.792 62.100 0.003 0.000 0.921 121 T CB 0.209 69.079 68.868 0.004 0.000 1.053 121 T HN -0.047 nan 8.240 nan 0.000 0.533 122 D N 0.737 121.139 120.400 0.002 0.000 2.358 122 D HA 0.432 5.064 4.640 -0.012 0.000 0.253 122 D C 0.991 177.290 176.300 -0.001 0.000 1.288 122 D CA -0.077 53.924 54.000 0.001 0.000 0.950 122 D CB 1.430 42.230 40.800 0.000 0.000 1.197 122 D HN 0.235 nan 8.370 nan 0.000 0.550 123 E N 2.889 123.089 120.200 0.000 0.000 2.338 123 E HA -0.168 4.175 4.350 -0.012 0.000 0.197 123 E C 1.121 177.720 176.600 -0.002 0.000 1.007 123 E CA 1.058 57.458 56.400 -0.000 0.000 0.849 123 E CB -0.479 29.221 29.700 0.001 0.000 0.774 123 E HN 0.464 nan 8.360 nan 0.000 0.506 124 N N -0.258 118.441 118.700 -0.003 0.000 2.395 124 N HA 0.112 4.845 4.740 -0.012 0.000 0.175 124 N C 2.200 177.703 175.510 -0.011 0.000 1.029 124 N CA 1.007 54.054 53.050 -0.005 0.000 0.897 124 N CB 0.036 38.522 38.487 -0.001 0.000 0.991 124 N HN 0.443 nan 8.380 nan 0.000 0.441 125 A N 1.463 124.275 122.820 -0.014 0.000 2.038 125 A HA -0.161 4.152 4.320 -0.012 0.000 0.224 125 A C 1.657 179.216 177.584 -0.041 0.000 1.190 125 A CA 1.281 53.301 52.037 -0.029 0.000 0.668 125 A CB -0.756 18.226 19.000 -0.029 0.000 0.820 125 A HN 0.296 nan 8.150 nan 0.000 0.474 126 L N -1.246 119.959 121.223 -0.030 0.000 2.978 126 L HA 0.281 4.614 4.340 -0.012 0.000 0.239 126 L C 1.973 178.827 176.870 -0.027 0.000 1.293 126 L CA 0.108 54.928 54.840 -0.033 0.000 1.085 126 L CB -0.128 41.917 42.059 -0.023 0.000 1.432 126 L HN 0.406 nan 8.230 nan 0.000 0.512 127 A N 0.501 123.306 122.820 -0.025 0.000 1.843 127 A HA 0.038 4.350 4.320 -0.012 0.000 0.213 127 A C 2.305 179.876 177.584 -0.020 0.000 1.202 127 A CA 1.260 53.287 52.037 -0.018 0.000 0.607 127 A CB -0.911 18.082 19.000 -0.012 0.000 0.847 127 A HN 0.433 nan 8.150 nan 0.000 0.445 128 G N -0.862 107.923 108.800 -0.025 0.000 2.532 128 G HA2 -0.172 3.781 3.960 -0.012 0.000 0.222 128 G HA3 -0.172 3.781 3.960 -0.012 0.000 0.222 128 G C 0.632 175.515 174.900 -0.029 0.000 1.102 128 G CA 1.225 46.310 45.100 -0.025 0.000 0.742 128 G HN 0.539 nan 8.290 nan 0.000 0.577 129 N N -2.592 116.086 118.700 -0.036 0.000 2.446 129 N HA 0.387 5.119 4.740 -0.012 0.000 0.272 129 N C 0.355 175.845 175.510 -0.035 0.000 1.127 129 N CA 0.388 53.416 53.050 -0.038 0.000 0.896 129 N CB 1.117 39.574 38.487 -0.051 0.000 1.658 129 N HN 0.068 nan 8.380 nan 0.000 0.483 130 E N 1.196 121.379 120.200 -0.027 0.000 2.415 130 E HA 0.038 4.381 4.350 -0.012 0.000 0.197 130 E C 0.475 177.066 176.600 -0.014 0.000 1.007 130 E CA 0.471 56.861 56.400 -0.018 0.000 0.890 130 E CB -0.175 29.519 29.700 -0.010 0.000 0.891 130 E HN 0.731 nan 8.360 nan 0.000 0.496 131 E N -0.520 119.666 120.200 -0.024 0.000 2.250 131 E HA 0.594 4.937 4.350 -0.012 0.000 0.269 131 E C -0.506 176.076 176.600 -0.031 0.000 1.018 131 E CA -0.778 55.614 56.400 -0.015 0.000 0.873 131 E CB 1.461 31.146 29.700 -0.026 0.000 1.134 131 E HN 0.187 nan 8.360 nan 0.000 0.403 132 L N 2.332 123.554 121.223 -0.002 0.000 2.433 132 L HA 0.364 4.697 4.340 -0.012 0.000 0.256 132 L C -0.473 176.378 176.870 -0.031 0.000 1.063 132 L CA -0.413 54.387 54.840 -0.067 0.000 0.922 132 L CB 1.112 43.173 42.059 0.003 0.000 1.238 132 L HN 0.811 nan 8.230 nan 0.000 0.466 133 T N -1.051 113.457 114.554 -0.076 0.000 2.778 133 T HA 0.768 5.110 4.350 -0.012 0.000 0.293 133 T C -0.761 173.902 174.700 -0.061 0.000 1.144 133 T CA -0.773 61.325 62.100 -0.004 0.000 1.010 133 T CB 2.437 71.366 68.868 0.101 0.000 1.325 133 T HN -0.059 nan 8.240 nan 0.000 0.515 134 V N 1.280 121.188 119.914 -0.009 0.000 2.482 134 V HA 0.564 4.677 4.120 -0.012 0.000 0.295 134 V C -0.657 175.457 176.094 0.032 0.000 1.026 134 V CA -0.829 61.464 62.300 -0.012 0.000 0.856 134 V CB 1.518 33.339 31.823 -0.004 0.000 1.001 134 V HN 0.883 nan 8.190 nan 0.000 0.424 135 K N 5.448 125.854 120.400 0.009 0.000 2.323 135 K HA 0.750 5.063 4.320 -0.012 0.000 0.259 135 K C -1.250 175.486 176.600 0.226 0.000 0.947 135 K CA -0.539 55.762 56.287 0.023 0.000 0.819 135 K CB 2.621 34.875 32.500 -0.410 0.000 1.109 135 K HN 0.540 nan 8.250 nan 0.000 0.429 136 I N 3.621 124.426 120.570 0.391 0.000 2.433 136 I HA 0.324 4.487 4.170 -0.012 0.000 0.292 136 I C -0.523 175.901 176.117 0.513 0.000 1.001 136 I CA -0.808 60.724 61.300 0.387 0.000 1.119 136 I CB 1.671 39.840 38.000 0.281 0.000 1.289 136 I HN 0.534 nan 8.210 nan 0.000 0.438 137 K N 4.882 125.546 120.400 0.440 0.000 2.422 137 K HA 0.718 5.031 4.320 -0.012 0.000 0.251 137 K C -1.571 175.226 176.600 0.329 0.000 0.933 137 K CA -0.637 55.892 56.287 0.403 0.000 0.798 137 K CB 1.961 34.643 32.500 0.304 0.000 1.238 137 K HN 0.476 nan 8.250 nan 0.000 0.428 138 C N 1.431 120.910 119.300 0.298 0.000 2.370 138 C HA 0.486 4.938 4.460 -0.012 0.000 0.354 138 C C -0.627 174.466 174.990 0.171 0.000 1.218 138 C CA -0.253 58.900 59.018 0.226 0.000 2.154 138 C CB 0.462 28.343 27.740 0.234 0.000 2.391 138 C HN 0.883 nan 8.230 nan 0.000 0.540 139 D N 1.166 121.637 120.400 0.119 0.000 2.358 139 D HA 0.199 4.832 4.640 -0.012 0.000 0.253 139 D C 0.494 176.824 176.300 0.051 0.000 1.288 139 D CA -0.293 53.749 54.000 0.069 0.000 0.950 139 D CB 0.757 41.617 40.800 0.100 0.000 1.197 139 D HN 0.507 nan 8.370 nan 0.000 0.550 140 K N 1.637 122.066 120.400 0.048 0.000 1.973 140 K HA -0.124 4.189 4.320 -0.012 0.000 0.210 140 K C 1.466 178.084 176.600 0.030 0.000 1.045 140 K CA 1.152 57.468 56.287 0.048 0.000 0.937 140 K CB 0.263 32.800 32.500 0.061 0.000 0.721 140 K HN 0.359 nan 8.250 nan 0.000 0.438 141 E N 1.024 121.234 120.200 0.017 0.000 2.169 141 E HA -0.235 4.108 4.350 -0.012 0.000 0.202 141 E C 1.638 178.246 176.600 0.014 0.000 1.016 141 E CA 1.626 58.033 56.400 0.011 0.000 0.817 141 E CB -0.030 29.669 29.700 -0.002 0.000 0.736 141 E HN 0.249 nan 8.360 nan 0.000 0.462 142 K N -0.175 120.236 120.400 0.017 0.000 2.379 142 K HA 0.045 4.357 4.320 -0.012 0.000 0.194 142 K C 0.389 176.999 176.600 0.017 0.000 1.031 142 K CA 0.427 56.727 56.287 0.021 0.000 1.037 142 K CB 0.227 32.748 32.500 0.035 0.000 0.824 142 K HN 0.012 nan 8.250 nan 0.000 0.516 143 N N 0.968 119.679 118.700 0.018 0.000 2.780 143 N HA -0.160 4.572 4.740 -0.012 0.000 0.248 143 N C -1.226 174.278 175.510 -0.011 0.000 1.102 143 N CA 0.506 53.565 53.050 0.015 0.000 0.697 143 N CB -1.463 37.033 38.487 0.015 0.000 1.028 143 N HN 0.123 nan 8.380 nan 0.000 0.554 144 L N -0.458 120.746 121.223 -0.031 0.000 2.313 144 L HA 0.776 5.108 4.340 -0.012 0.000 0.268 144 L C -0.185 176.593 176.870 -0.155 0.000 1.010 144 L CA -1.299 53.459 54.840 -0.137 0.000 0.814 144 L CB 1.545 43.470 42.059 -0.224 0.000 1.304 144 L HN 0.132 nan 8.230 nan 0.000 0.441 145 L N 1.147 122.211 121.223 -0.265 0.000 2.482 145 L HA 0.477 4.810 4.340 -0.012 0.000 0.269 145 L C -1.140 175.604 176.870 -0.210 0.000 0.967 145 L CA -0.029 54.742 54.840 -0.116 0.000 0.851 145 L CB 1.301 43.373 42.059 0.021 0.000 1.242 145 L HN 0.424 nan 8.230 nan 0.000 0.404 146 H N 4.246 123.390 119.070 0.123 0.000 2.492 146 H HA 0.690 5.239 4.556 -0.013 0.000 0.345 146 H C -1.077 174.333 175.328 0.136 0.000 1.136 146 H CA -0.746 55.371 56.048 0.115 0.000 1.202 146 H CB 2.550 32.375 29.762 0.105 0.000 1.524 146 H HN 0.395 nan 8.280 nan 0.000 0.506 147 V N 3.413 123.465 119.914 0.229 0.000 2.419 147 V HA 0.159 4.272 4.120 -0.012 0.000 0.287 147 V C -0.206 175.960 176.094 0.120 0.000 1.017 147 V CA -0.496 61.901 62.300 0.161 0.000 0.844 147 V CB 1.636 33.528 31.823 0.115 0.000 1.011 147 V HN 0.801 nan 8.190 nan 0.000 0.429 148 T N 3.991 118.607 114.554 0.102 0.000 2.797 148 T HA 0.631 4.973 4.350 -0.012 0.000 0.279 148 T C -0.663 174.033 174.700 -0.006 0.000 0.991 148 T CA -0.544 61.583 62.100 0.044 0.000 0.979 148 T CB 1.549 70.439 68.868 0.036 0.000 0.943 148 T HN 0.911 nan 8.240 nan 0.000 0.444 149 D N -0.147 120.230 120.400 -0.038 0.000 2.490 149 D HA 0.467 5.099 4.640 -0.012 0.000 0.232 149 D C 0.363 176.601 176.300 -0.103 0.000 1.053 149 D CA -0.842 53.106 54.000 -0.086 0.000 0.914 149 D CB 1.210 41.945 40.800 -0.109 0.000 1.431 149 D HN 0.402 nan 8.370 nan 0.000 0.483 150 T N -1.364 113.106 114.554 -0.139 0.000 3.258 150 T HA 0.497 4.839 4.350 -0.012 0.000 0.259 150 T C 0.902 175.501 174.700 -0.168 0.000 0.963 150 T CA -0.467 61.554 62.100 -0.133 0.000 0.919 150 T CB -0.314 68.484 68.868 -0.117 0.000 1.110 150 T HN 0.516 nan 8.240 nan 0.000 0.550 151 G N 0.603 109.293 108.800 -0.183 0.000 2.485 151 G HA2 0.300 4.252 3.960 -0.012 0.000 0.260 151 G HA3 0.300 4.252 3.960 -0.012 0.000 0.260 151 G C 1.108 175.900 174.900 -0.180 0.000 1.459 151 G CA -0.098 44.883 45.100 -0.199 0.000 1.060 151 G HN 0.226 nan 8.290 nan 0.000 0.546 152 V N 0.251 120.057 119.914 -0.180 0.000 2.720 152 V HA 0.240 4.353 4.120 -0.012 0.000 0.256 152 V C 1.659 177.592 176.094 -0.269 0.000 1.082 152 V CA 2.373 64.527 62.300 -0.242 0.000 1.101 152 V CB -1.284 30.438 31.823 -0.169 0.000 0.693 152 V HN 1.950 nan 8.190 nan 0.000 0.479 153 G N -0.236 108.481 108.800 -0.138 0.000 2.804 153 G HA2 -0.264 3.689 3.960 -0.012 0.000 0.230 153 G HA3 -0.264 3.689 3.960 -0.012 0.000 0.230 153 G C -0.561 174.368 174.900 0.049 0.000 1.386 153 G CA 0.259 45.321 45.100 -0.064 0.000 0.875 153 G HN 0.524 nan 8.290 nan 0.000 0.557 154 M N 0.629 120.267 119.600 0.062 0.000 2.501 154 M HA 0.505 4.978 4.480 -0.012 0.000 0.293 154 M C 0.823 177.121 176.300 -0.003 0.000 1.192 154 M CA -0.290 55.029 55.300 0.032 0.000 0.886 154 M CB 2.626 35.163 32.600 -0.105 0.000 1.710 154 M HN 1.123 nan 8.290 nan 0.000 0.457 155 T N -1.691 112.784 114.554 -0.132 0.000 2.770 155 T HA 0.331 4.674 4.350 -0.012 0.000 0.281 155 T C 1.114 175.660 174.700 -0.257 0.000 0.981 155 T CA -0.547 61.433 62.100 -0.200 0.000 0.955 155 T CB 0.682 69.379 68.868 -0.285 0.000 1.060 155 T HN 0.890 nan 8.240 nan 0.000 0.531 156 R N 0.462 120.715 120.500 -0.412 0.000 2.075 156 R HA -0.084 4.248 4.340 -0.012 0.000 0.232 156 R C 1.737 177.899 176.300 -0.229 0.000 1.126 156 R CA 1.518 57.320 56.100 -0.496 0.000 0.963 156 R CB -0.637 29.225 30.300 -0.731 0.000 0.858 156 R HN 0.622 nan 8.270 nan 0.000 0.435 157 E N 1.002 121.092 120.200 -0.184 0.000 2.150 157 E HA -0.114 4.228 4.350 -0.012 0.000 0.193 157 E C 1.791 178.306 176.600 -0.140 0.000 0.985 157 E CA 1.465 57.789 56.400 -0.127 0.000 0.814 157 E CB 0.030 29.670 29.700 -0.100 0.000 0.752 157 E HN 0.546 nan 8.360 nan 0.000 0.466 158 E N -0.048 120.051 120.200 -0.168 0.000 2.107 158 E HA -0.082 4.261 4.350 -0.012 0.000 0.191 158 E C 1.978 178.449 176.600 -0.215 0.000 0.982 158 E CA 0.514 56.810 56.400 -0.174 0.000 0.809 158 E CB -0.045 29.552 29.700 -0.172 0.000 0.756 158 E HN 0.245 nan 8.360 nan 0.000 0.459 159 L N 0.611 121.704 121.223 -0.218 0.000 2.131 159 L HA -0.152 4.180 4.340 -0.012 0.000 0.210 159 L C 2.341 179.049 176.870 -0.270 0.000 1.092 159 L CA 0.642 55.312 54.840 -0.284 0.000 0.759 159 L CB -0.224 41.754 42.059 -0.135 0.000 0.903 159 L HN 0.040 nan 8.230 nan 0.000 0.435 160 V N -0.024 119.788 119.914 -0.170 0.000 2.591 160 V HA -0.183 3.929 4.120 -0.012 0.000 0.249 160 V C 2.842 178.860 176.094 -0.127 0.000 1.053 160 V CA 2.053 64.253 62.300 -0.167 0.000 1.068 160 V CB -0.683 30.976 31.823 -0.273 0.000 0.689 160 V HN 0.523 nan 8.190 nan 0.000 0.462 161 K N 0.108 120.432 120.400 -0.126 0.000 2.168 161 K HA -0.004 4.309 4.320 -0.012 0.000 0.201 161 K C 1.778 178.319 176.600 -0.098 0.000 1.049 161 K CA 1.141 57.383 56.287 -0.075 0.000 0.974 161 K CB -0.715 31.746 32.500 -0.065 0.000 0.792 161 K HN 0.507 nan 8.250 nan 0.000 0.463 162 N N 0.566 119.156 118.700 -0.184 0.000 2.331 162 N HA 0.029 4.762 4.740 -0.012 0.000 0.180 162 N C 1.271 176.591 175.510 -0.316 0.000 1.019 162 N CA 1.077 53.988 53.050 -0.231 0.000 0.881 162 N CB 0.188 38.502 38.487 -0.289 0.000 0.972 162 N HN 0.422 nan 8.380 nan 0.000 0.435 163 L N -1.466 119.504 121.223 -0.422 0.000 2.766 163 L HA 0.385 4.717 4.340 -0.012 0.000 0.242 163 L C 1.481 178.371 176.870 0.033 0.000 1.136 163 L CA -0.003 54.537 54.840 -0.499 0.000 0.933 163 L CB 0.566 41.824 42.059 -1.335 0.000 1.241 163 L HN 0.051 nan 8.230 nan 0.000 0.522 164 G N -0.191 108.624 108.800 0.026 0.000 3.104 164 G HA2 0.128 4.080 3.960 -0.012 0.000 0.237 164 G HA3 0.128 4.080 3.960 -0.012 0.000 0.237 164 G C 0.433 175.556 174.900 0.372 0.000 1.035 164 G CA 0.619 45.867 45.100 0.246 0.000 0.844 164 G HN 0.258 nan 8.290 nan 0.000 0.531 165 T N -1.257 113.436 114.554 0.232 0.000 2.900 165 T HA 0.730 5.072 4.350 -0.012 0.000 0.303 165 T C -0.497 174.295 174.700 0.153 0.000 1.142 165 T CA -0.708 61.502 62.100 0.184 0.000 1.007 165 T CB 2.292 71.232 68.868 0.120 0.000 1.156 165 T HN -0.049 nan 8.240 nan 0.000 0.490 197 V N 0.761 120.674 119.914 -0.002 0.000 2.252 197 V HA 0.264 4.377 4.120 -0.012 0.000 0.249 197 V C 2.078 178.195 176.094 0.039 0.000 1.056 197 V CA 2.546 64.858 62.300 0.020 0.000 1.022 197 V CB -1.270 30.559 31.823 0.010 0.000 0.641 197 V HN 1.757 nan 8.190 nan 0.000 0.445 198 G N -1.687 107.118 108.800 0.009 0.000 2.631 198 G HA2 -0.225 3.727 3.960 -0.012 0.000 0.504 198 G HA3 -0.225 3.727 3.960 -0.012 0.000 0.504 198 G C -0.016 174.879 174.900 -0.008 0.000 1.306 198 G CA 0.025 45.133 45.100 0.014 0.000 0.897 198 G HN 0.323 nan 8.290 nan 0.000 0.520 199 F N 0.155 119.963 119.950 -0.237 0.000 2.120 199 F HA -0.100 4.419 4.527 -0.013 0.000 0.300 199 F C 2.486 178.100 175.800 -0.311 0.000 1.095 199 F CA 2.770 60.551 58.000 -0.366 0.000 1.249 199 F CB -0.344 38.282 39.000 -0.624 0.000 0.995 199 F HN 0.434 nan 8.300 nan 0.000 0.480 200 Y N 0.512 120.768 120.300 -0.074 0.000 2.680 200 Y HA -0.069 4.474 4.550 -0.012 0.000 0.303 200 Y C 2.650 178.503 175.900 -0.078 0.000 1.166 200 Y CA 0.717 58.770 58.100 -0.078 0.000 1.344 200 Y CB -1.480 37.056 38.460 0.128 0.000 1.002 200 Y HN 0.221 nan 8.280 nan 0.000 0.537 201 S N -1.056 114.634 115.700 -0.017 0.000 2.555 201 S HA -0.006 4.457 4.470 -0.012 0.000 0.230 201 S C 2.121 176.681 174.600 -0.066 0.000 0.978 201 S CA 0.406 58.612 58.200 0.010 0.000 0.934 201 S CB -0.348 62.862 63.200 0.016 0.000 0.766 201 S HN 0.355 nan 8.310 nan 0.000 0.533 202 A N 1.041 123.688 122.820 -0.289 0.000 2.015 202 A HA 0.207 4.520 4.320 -0.012 0.000 0.219 202 A C 1.452 178.762 177.584 -0.456 0.000 1.163 202 A CA 0.712 52.476 52.037 -0.455 0.000 0.646 202 A CB -0.880 17.636 19.000 -0.807 0.000 0.806 202 A HN 0.554 nan 8.150 nan 0.000 0.448 203 F N -0.186 119.672 119.950 -0.154 0.000 2.802 203 F HA 0.150 4.670 4.527 -0.011 0.000 0.300 203 F C 1.602 177.344 175.800 -0.097 0.000 1.168 203 F CA 0.127 58.067 58.000 -0.101 0.000 1.433 203 F CB -0.348 38.625 39.000 -0.046 0.000 1.115 203 F HN 0.121 nan 8.300 nan 0.000 0.582 204 L N -0.534 120.694 121.223 0.009 0.000 2.240 204 L HA -0.070 4.263 4.340 -0.012 0.000 0.211 204 L C 1.800 178.630 176.870 -0.067 0.000 1.106 204 L CA 0.835 55.676 54.840 0.002 0.000 0.793 204 L CB -0.095 41.980 42.059 0.026 0.000 0.927 204 L HN 0.166 nan 8.230 nan 0.000 0.446 205 V N -5.590 114.184 119.914 -0.233 0.000 3.398 205 V HA 0.543 4.655 4.120 -0.012 0.000 0.298 205 V C 0.357 176.311 176.094 -0.233 0.000 1.496 205 V CA -0.114 62.015 62.300 -0.285 0.000 1.044 205 V CB 0.164 31.566 31.823 -0.702 0.000 0.880 205 V HN 0.069 nan 8.190 nan 0.000 0.443 206 A N -0.081 122.633 122.820 -0.177 0.000 2.371 206 A HA 0.694 5.007 4.320 -0.012 0.000 0.311 206 A C 0.196 177.823 177.584 0.073 0.000 1.068 206 A CA -0.180 51.796 52.037 -0.102 0.000 0.744 206 A CB 1.332 20.202 19.000 -0.216 0.000 1.239 206 A HN 0.138 nan 8.150 nan 0.000 0.435 207 D N 0.215 120.657 120.400 0.071 0.000 2.323 207 D HA 0.063 4.696 4.640 -0.012 0.000 0.209 207 D C 0.120 176.534 176.300 0.189 0.000 0.973 207 D CA 1.298 55.371 54.000 0.121 0.000 0.874 207 D CB 0.449 41.291 40.800 0.068 0.000 0.930 207 D HN 0.453 nan 8.370 nan 0.000 0.521 208 K N -0.127 120.364 120.400 0.152 0.000 2.523 208 K HA 0.415 4.728 4.320 -0.012 0.000 0.257 208 K C -1.732 174.923 176.600 0.091 0.000 0.932 208 K CA -0.547 55.850 56.287 0.184 0.000 0.812 208 K CB 2.792 35.363 32.500 0.117 0.000 1.326 208 K HN -0.345 nan 8.250 nan 0.000 0.433 209 V N 4.792 124.798 119.914 0.153 0.000 2.531 209 V HA 0.577 4.690 4.120 -0.012 0.000 0.301 209 V C -0.866 175.422 176.094 0.323 0.000 1.034 209 V CA -0.713 61.649 62.300 0.103 0.000 0.865 209 V CB 1.553 33.292 31.823 -0.140 0.000 0.995 209 V HN 0.630 nan 8.190 nan 0.000 0.424 210 I N 4.691 125.426 120.570 0.275 0.000 2.465 210 I HA 0.611 4.774 4.170 -0.012 0.000 0.291 210 I C -0.678 175.641 176.117 0.336 0.000 1.014 210 I CA -0.702 60.792 61.300 0.323 0.000 1.093 210 I CB 2.285 40.408 38.000 0.205 0.000 1.267 210 I HN 0.285 nan 8.210 nan 0.000 0.431 211 V N 4.388 124.545 119.914 0.405 0.000 2.380 211 V HA 0.394 4.507 4.120 -0.012 0.000 0.286 211 V C -0.302 175.914 176.094 0.202 0.000 1.015 211 V CA -0.505 61.943 62.300 0.245 0.000 0.834 211 V CB 1.543 33.421 31.823 0.091 0.000 1.009 211 V HN 0.742 nan 8.190 nan 0.000 0.428 212 T N 3.433 118.075 114.554 0.146 0.000 2.767 212 T HA 0.580 4.922 4.350 -0.012 0.000 0.284 212 T C -0.111 174.637 174.700 0.079 0.000 0.973 212 T CA -0.234 61.940 62.100 0.122 0.000 0.996 212 T CB 1.336 70.266 68.868 0.103 0.000 0.927 212 T HN 0.607 nan 8.240 nan 0.000 0.456 213 S N 2.066 117.817 115.700 0.085 0.000 2.546 213 S HA 0.619 5.082 4.470 -0.012 0.000 0.272 213 S C -1.445 173.203 174.600 0.080 0.000 1.140 213 S CA -0.849 57.382 58.200 0.050 0.000 0.920 213 S CB 1.211 64.415 63.200 0.007 0.000 1.083 213 S HN 0.548 nan 8.310 nan 0.000 0.476 214 K N 3.049 123.481 120.400 0.054 0.000 2.483 214 K HA 0.433 4.746 4.320 -0.012 0.000 0.256 214 K C -1.496 175.139 176.600 0.058 0.000 0.961 214 K CA -0.497 55.831 56.287 0.068 0.000 0.873 214 K CB 0.594 33.116 32.500 0.037 0.000 1.107 214 K HN 0.712 nan 8.250 nan 0.000 0.432 215 H N 4.035 123.103 119.070 -0.003 0.000 2.466 215 H HA 0.326 4.875 4.556 -0.012 0.000 0.338 215 H C 0.175 175.497 175.328 -0.010 0.000 1.091 215 H CA -0.341 55.694 56.048 -0.022 0.000 1.207 215 H CB 1.344 31.082 29.762 -0.040 0.000 1.466 215 H HN 0.659 nan 8.280 nan 0.000 0.493 216 N N 3.005 121.743 118.700 0.064 0.000 2.187 216 N HA -0.220 4.513 4.740 -0.012 0.000 0.194 216 N C 0.262 175.888 175.510 0.194 0.000 1.002 216 N CA 1.208 54.323 53.050 0.108 0.000 0.882 216 N CB 0.054 38.547 38.487 0.010 0.000 1.003 216 N HN 0.567 nan 8.380 nan 0.000 0.443 217 N N 1.029 119.934 118.700 0.342 0.000 2.455 217 N HA 0.075 4.807 4.740 -0.012 0.000 0.258 217 N C -0.748 174.784 175.510 0.036 0.000 1.158 217 N CA 0.145 53.258 53.050 0.106 0.000 0.893 217 N CB 0.423 38.914 38.487 0.006 0.000 1.173 217 N HN 0.251 nan 8.380 nan 0.000 0.503 218 D N -1.236 119.212 120.400 0.081 0.000 2.913 218 D HA 0.004 4.637 4.640 -0.012 0.000 0.293 218 D C -0.800 175.577 176.300 0.128 0.000 1.238 218 D CA -0.316 53.729 54.000 0.076 0.000 0.738 218 D CB 0.662 41.471 40.800 0.014 0.000 1.254 218 D HN 0.074 nan 8.370 nan 0.000 0.429 219 T N -1.238 113.429 114.554 0.188 0.000 2.899 219 T HA 0.429 4.772 4.350 -0.012 0.000 0.284 219 T C 0.352 175.207 174.700 0.258 0.000 1.004 219 T CA -0.572 61.626 62.100 0.163 0.000 1.043 219 T CB 1.024 69.943 68.868 0.085 0.000 1.013 219 T HN 0.370 nan 8.240 nan 0.000 0.518 220 Q N 1.376 121.252 119.800 0.127 0.000 2.255 220 Q HA 0.112 4.444 4.340 -0.012 0.000 0.280 220 Q C -0.884 175.166 176.000 0.084 0.000 1.068 220 Q CA 0.317 56.198 55.803 0.129 0.000 0.911 220 Q CB 0.095 28.864 28.738 0.052 0.000 1.157 220 Q HN 0.785 nan 8.270 nan 0.000 0.380 221 H N 2.390 121.494 119.070 0.057 0.000 2.812 221 H HA 0.626 5.175 4.556 -0.013 0.000 0.355 221 H C -0.777 174.611 175.328 0.100 0.000 1.207 221 H CA -0.627 55.468 56.048 0.078 0.000 1.217 221 H CB 1.327 31.141 29.762 0.087 0.000 1.874 221 H HN 0.538 nan 8.280 nan 0.000 0.581 222 I N 0.569 121.299 120.570 0.267 0.000 2.533 222 I HA 0.170 4.332 4.170 -0.012 0.000 0.290 222 I C -1.337 174.976 176.117 0.327 0.000 1.056 222 I CA -0.630 60.816 61.300 0.243 0.000 1.057 222 I CB 2.010 40.109 38.000 0.166 0.000 1.240 222 I HN 0.435 nan 8.210 nan 0.000 0.423 223 W N 7.045 128.419 121.300 0.122 0.000 2.573 223 W HA 0.597 5.249 4.660 -0.013 0.000 0.326 223 W C -0.861 175.760 176.519 0.170 0.000 1.049 223 W CA -0.120 57.305 57.345 0.133 0.000 1.220 223 W CB 1.432 30.912 29.460 0.033 0.000 1.373 223 W HN 0.536 nan 8.180 nan 0.000 0.507 224 E N 3.529 123.624 120.200 -0.176 0.000 2.356 224 E HA 0.705 5.047 4.350 -0.012 0.000 0.275 224 E C -1.505 174.819 176.600 -0.460 0.000 0.904 224 E CA -1.018 55.287 56.400 -0.157 0.000 0.757 224 E CB 2.062 31.778 29.700 0.027 0.000 1.232 224 E HN 0.227 nan 8.360 nan 0.000 0.442 225 S N 0.777 116.377 115.700 -0.167 0.000 2.535 225 S HA 0.356 4.818 4.470 -0.012 0.000 0.272 225 S C -1.252 173.556 174.600 0.347 0.000 1.149 225 S CA -0.342 57.899 58.200 0.069 0.000 0.888 225 S CB 0.996 64.302 63.200 0.176 0.000 1.110 225 S HN 0.679 nan 8.310 nan 0.000 0.463 226 D N 1.849 122.400 120.400 0.252 0.000 2.395 226 D HA 0.167 4.799 4.640 -0.012 0.000 0.213 226 D C 0.970 177.287 176.300 0.030 0.000 1.110 226 D CA 0.865 54.995 54.000 0.216 0.000 0.835 226 D CB 0.053 40.918 40.800 0.109 0.000 0.965 226 D HN 1.130 nan 8.370 nan 0.000 0.505 227 S N -0.572 115.128 115.700 0.000 0.000 2.205 227 S HA -0.235 4.228 4.470 -0.012 0.000 0.252 227 S C 0.701 175.289 174.600 -0.020 0.000 1.223 227 S CA 0.663 58.638 58.200 -0.375 0.000 1.349 227 S CB -2.401 60.193 63.200 -1.010 0.000 1.671 227 S HN 0.333 nan 8.310 nan 0.000 0.604 228 N N 3.009 121.764 118.700 0.091 0.000 2.336 228 N HA 0.257 4.989 4.740 -0.012 0.000 0.189 228 N C 0.370 175.985 175.510 0.175 0.000 1.113 228 N CA 1.082 54.194 53.050 0.102 0.000 0.858 228 N CB 0.291 38.796 38.487 0.030 0.000 0.970 228 N HN 1.035 nan 8.380 nan 0.000 0.471 229 E N -0.666 119.692 120.200 0.264 0.000 2.383 229 E HA 0.228 4.570 4.350 -0.012 0.000 0.274 229 E C -1.566 175.018 176.600 -0.026 0.000 1.205 229 E CA -0.942 55.473 56.400 0.025 0.000 0.912 229 E CB 0.543 30.199 29.700 -0.074 0.000 1.345 229 E HN -0.085 nan 8.360 nan 0.000 0.413 230 F N -0.505 119.233 119.950 -0.353 0.000 2.711 230 F HA 0.869 5.388 4.527 -0.012 0.000 0.313 230 F C -1.373 174.272 175.800 -0.258 0.000 1.141 230 F CA -0.121 57.590 58.000 -0.480 0.000 0.941 230 F CB 1.857 40.313 39.000 -0.906 0.000 1.349 230 F HN 0.848 nan 8.300 nan 0.000 0.464 231 S N 0.771 116.460 115.700 -0.017 0.000 2.541 231 S HA 0.846 5.309 4.470 -0.012 0.000 0.271 231 S C -2.090 172.630 174.600 0.199 0.000 1.133 231 S CA -0.689 57.591 58.200 0.134 0.000 0.876 231 S CB 1.560 64.772 63.200 0.021 0.000 1.105 231 S HN 0.968 nan 8.310 nan 0.000 0.470 232 V N 3.315 123.450 119.914 0.367 0.000 2.540 232 V HA 0.714 4.827 4.120 -0.012 0.000 0.302 232 V C -0.146 176.130 176.094 0.303 0.000 1.035 232 V CA -0.633 61.878 62.300 0.352 0.000 0.873 232 V CB 1.032 33.077 31.823 0.370 0.000 0.992 232 V HN 1.025 nan 8.190 nan 0.000 0.428 233 I N 1.380 122.106 120.570 0.260 0.000 3.074 233 I HA 0.989 5.152 4.170 -0.012 0.000 0.310 233 I C -0.009 176.156 176.117 0.080 0.000 1.153 233 I CA -1.171 60.230 61.300 0.169 0.000 0.993 233 I CB 2.273 40.327 38.000 0.089 0.000 1.237 233 I HN 0.593 nan 8.210 nan 0.000 0.443 234 A N 2.088 124.852 122.820 -0.095 0.000 2.409 234 A HA 0.202 4.515 4.320 -0.012 0.000 0.262 234 A C -0.204 177.265 177.584 -0.190 0.000 1.113 234 A CA -0.135 51.663 52.037 -0.400 0.000 0.790 234 A CB 0.076 18.907 19.000 -0.283 0.000 1.046 234 A HN 0.767 nan 8.150 nan 0.000 0.496 235 D N 3.968 124.256 120.400 -0.187 0.000 2.349 235 D HA 0.111 4.743 4.640 -0.012 0.000 0.266 235 D C -1.082 175.184 176.300 -0.056 0.000 1.293 235 D CA -1.436 52.526 54.000 -0.064 0.000 0.926 235 D CB 0.972 41.757 40.800 -0.026 0.000 1.090 235 D HN 0.315 nan 8.370 nan 0.000 0.502 236 P HA -0.108 nan 4.420 nan 0.000 0.228 236 P C 0.709 177.997 177.300 -0.020 0.000 1.151 236 P CA 0.539 63.623 63.100 -0.026 0.000 0.770 236 P CB 0.323 32.014 31.700 -0.015 0.000 0.786 237 R N -0.319 120.172 120.500 -0.016 0.000 2.310 237 R HA 0.276 4.608 4.340 -0.012 0.000 0.202 237 R C 1.364 177.655 176.300 -0.015 0.000 0.933 237 R CA 0.410 56.502 56.100 -0.013 0.000 1.054 237 R CB -0.336 29.959 30.300 -0.009 0.000 0.985 237 R HN 0.196 nan 8.270 nan 0.000 0.489 238 G N 1.660 110.448 108.800 -0.020 0.000 2.645 238 G HA2 -0.286 3.666 3.960 -0.012 0.000 0.239 238 G HA3 -0.286 3.666 3.960 -0.012 0.000 0.239 238 G C -0.777 174.117 174.900 -0.009 0.000 1.331 238 G CA -0.545 44.545 45.100 -0.017 0.000 0.890 238 G HN 0.359 nan 8.290 nan 0.000 0.572 239 N N 1.595 120.293 118.700 -0.003 0.000 2.602 239 N HA 0.318 5.050 4.740 -0.012 0.000 0.238 239 N C 1.364 176.873 175.510 -0.002 0.000 1.084 239 N CA 0.657 53.710 53.050 0.004 0.000 0.952 239 N CB 1.012 39.505 38.487 0.011 0.000 1.244 239 N HN 0.940 nan 8.380 nan 0.000 0.512 240 T N -2.079 112.473 114.554 -0.004 0.000 3.044 240 T HA 0.177 4.519 4.350 -0.012 0.000 0.250 240 T C 1.551 176.243 174.700 -0.014 0.000 1.081 240 T CA 0.063 62.156 62.100 -0.012 0.000 1.040 240 T CB 0.055 68.913 68.868 -0.017 0.000 0.962 240 T HN 0.234 nan 8.240 nan 0.000 0.506 241 L N 0.381 121.599 121.223 -0.009 0.000 2.249 241 L HA 0.335 4.668 4.340 -0.012 0.000 0.207 241 L C 2.501 179.358 176.870 -0.022 0.000 1.090 241 L CA 0.929 55.760 54.840 -0.016 0.000 0.802 241 L CB -0.618 41.436 42.059 -0.009 0.000 0.947 241 L HN 0.623 nan 8.230 nan 0.000 0.453 242 G N 0.381 109.171 108.800 -0.016 0.000 3.909 242 G HA2 -0.322 3.630 3.960 -0.012 0.000 0.218 242 G HA3 -0.322 3.630 3.960 -0.012 0.000 0.218 242 G C 0.529 175.413 174.900 -0.027 0.000 1.404 242 G CA 0.305 45.393 45.100 -0.021 0.000 0.905 242 G HN 0.327 nan 8.290 nan 0.000 0.589 243 R N -0.017 120.458 120.500 -0.041 0.000 2.633 243 R HA 0.548 4.881 4.340 -0.012 0.000 0.256 243 R C -0.027 176.230 176.300 -0.072 0.000 1.131 243 R CA 0.691 56.753 56.100 -0.063 0.000 0.994 243 R CB 0.764 31.011 30.300 -0.088 0.000 1.261 243 R HN 2.239 nan 8.270 nan 0.000 0.446 244 G N 0.938 109.693 108.800 -0.074 0.000 2.302 244 G HA2 0.083 4.035 3.960 -0.012 0.000 0.276 244 G HA3 0.083 4.035 3.960 -0.012 0.000 0.276 244 G C -1.529 173.343 174.900 -0.048 0.000 1.316 244 G CA -0.397 44.657 45.100 -0.076 0.000 0.988 244 G HN 0.572 nan 8.290 nan 0.000 0.479 245 T N 0.118 114.646 114.554 -0.044 0.000 2.956 245 T HA 0.703 5.045 4.350 -0.012 0.000 0.312 245 T C -0.913 173.790 174.700 0.005 0.000 1.151 245 T CA -0.223 61.864 62.100 -0.022 0.000 1.024 245 T CB 2.030 70.867 68.868 -0.052 0.000 1.140 245 T HN 0.731 nan 8.240 nan 0.000 0.473 246 T N 3.359 117.937 114.554 0.040 0.000 2.812 246 T HA 0.531 4.873 4.350 -0.012 0.000 0.282 246 T C -0.476 174.294 174.700 0.116 0.000 0.990 246 T CA -0.625 61.524 62.100 0.082 0.000 0.960 246 T CB 0.468 69.388 68.868 0.087 0.000 0.948 246 T HN 0.355 nan 8.240 nan 0.000 0.438 247 I N 4.135 124.782 120.570 0.128 0.000 2.328 247 I HA 0.302 4.465 4.170 -0.012 0.000 0.287 247 I C 0.377 176.575 176.117 0.135 0.000 1.012 247 I CA -0.470 60.910 61.300 0.132 0.000 1.195 247 I CB 0.783 38.849 38.000 0.110 0.000 1.350 247 I HN 0.534 nan 8.210 nan 0.000 0.464 248 T N 7.098 121.731 114.554 0.132 0.000 2.771 248 T HA 0.589 4.932 4.350 -0.012 0.000 0.281 248 T C -0.206 174.478 174.700 -0.025 0.000 0.982 248 T CA -0.512 61.611 62.100 0.037 0.000 0.978 248 T CB 1.663 70.602 68.868 0.117 0.000 0.930 248 T HN 0.082 nan 8.240 nan 0.000 0.447 249 L N 3.674 124.828 121.223 -0.114 0.000 2.322 249 L HA 0.486 4.819 4.340 -0.012 0.000 0.281 249 L C -0.105 176.695 176.870 -0.118 0.000 1.014 249 L CA -0.871 53.890 54.840 -0.131 0.000 0.815 249 L CB 1.703 43.642 42.059 -0.200 0.000 1.247 249 L HN 0.428 nan 8.230 nan 0.000 0.421 250 V N 4.996 124.868 119.914 -0.069 0.000 2.299 250 V HA 0.253 4.365 4.120 -0.012 0.000 0.255 250 V C 0.643 176.712 176.094 -0.042 0.000 1.100 250 V CA -0.625 61.653 62.300 -0.037 0.000 0.938 250 V CB 0.144 31.972 31.823 0.008 0.000 1.139 250 V HN 0.502 nan 8.190 nan 0.000 0.490 251 L N 4.539 125.730 121.223 -0.053 0.000 2.525 251 L HA 0.124 4.456 4.340 -0.012 0.000 0.278 251 L C 0.990 177.856 176.870 -0.007 0.000 1.218 251 L CA 0.267 55.080 54.840 -0.045 0.000 0.878 251 L CB 0.124 42.178 42.059 -0.009 0.000 1.127 251 L HN 0.555 nan 8.230 nan 0.000 0.492 252 K N 1.794 122.192 120.400 -0.004 0.000 2.187 252 K HA 0.103 4.415 4.320 -0.012 0.000 0.247 252 K C 1.371 177.987 176.600 0.027 0.000 1.019 252 K CA 0.335 56.632 56.287 0.017 0.000 0.893 252 K CB 0.375 32.887 32.500 0.021 0.000 1.025 252 K HN 0.671 nan 8.250 nan 0.000 0.500 253 E N 1.959 122.174 120.200 0.026 0.000 2.038 253 E HA -0.219 4.123 4.350 -0.012 0.000 0.195 253 E C 1.590 178.206 176.600 0.028 0.000 1.000 253 E CA 1.917 58.332 56.400 0.025 0.000 0.803 253 E CB -0.811 28.901 29.700 0.020 0.000 0.750 253 E HN 0.772 nan 8.360 nan 0.000 0.448 254 E N 0.105 120.324 120.200 0.030 0.000 2.401 254 E HA 0.107 4.450 4.350 -0.012 0.000 0.199 254 E C 1.732 178.358 176.600 0.044 0.000 1.023 254 E CA 1.026 57.444 56.400 0.030 0.000 0.859 254 E CB -0.138 29.582 29.700 0.033 0.000 0.780 254 E HN 0.531 nan 8.360 nan 0.000 0.523 255 A N 1.563 124.429 122.820 0.077 0.000 2.387 255 A HA 0.123 4.435 4.320 -0.012 0.000 0.234 255 A C 2.044 179.721 177.584 0.154 0.000 1.253 255 A CA 0.431 52.575 52.037 0.177 0.000 0.894 255 A CB -0.218 18.916 19.000 0.223 0.000 0.963 255 A HN 0.284 nan 8.150 nan 0.000 0.508 256 S N 1.481 117.220 115.700 0.064 0.000 2.440 256 S HA -0.206 4.257 4.470 -0.012 0.000 0.238 256 S C 1.247 175.865 174.600 0.030 0.000 1.010 256 S CA 1.264 59.496 58.200 0.054 0.000 0.972 256 S CB -0.544 62.675 63.200 0.032 0.000 0.774 256 S HN 0.722 nan 8.310 nan 0.000 0.501 257 D N -0.099 120.265 120.400 -0.060 0.000 2.378 257 D HA -0.130 4.503 4.640 -0.012 0.000 0.227 257 D C 0.789 177.008 176.300 -0.136 0.000 1.012 257 D CA 0.456 54.380 54.000 -0.127 0.000 0.905 257 D CB -0.602 40.070 40.800 -0.215 0.000 0.895 257 D HN 0.640 nan 8.370 nan 0.000 0.532 258 Y N 0.222 120.575 120.300 0.089 0.000 2.461 258 Y HA 0.257 4.799 4.550 -0.014 0.000 0.277 258 Y C 2.087 178.060 175.900 0.123 0.000 1.182 258 Y CA -0.191 57.989 58.100 0.134 0.000 1.276 258 Y CB 0.341 38.906 38.460 0.175 0.000 1.087 258 Y HN -0.092 nan 8.280 nan 0.000 0.519 259 L N -0.586 120.756 121.223 0.198 0.000 2.463 259 L HA 0.070 4.403 4.340 -0.012 0.000 0.219 259 L C 0.397 177.360 176.870 0.156 0.000 1.088 259 L CA 0.175 55.114 54.840 0.166 0.000 0.849 259 L CB 0.145 42.276 42.059 0.119 0.000 1.012 259 L HN 0.022 nan 8.230 nan 0.000 0.468 260 E N 1.774 122.048 120.200 0.123 0.000 2.299 260 E HA 0.044 4.387 4.350 -0.012 0.000 0.272 260 E C 1.062 177.734 176.600 0.120 0.000 1.043 260 E CA 0.011 56.472 56.400 0.103 0.000 0.895 260 E CB 1.179 30.912 29.700 0.055 0.000 1.011 260 E HN 0.269 nan 8.360 nan 0.000 0.432 261 L N 1.554 122.854 121.223 0.129 0.000 2.447 261 L HA -0.240 4.093 4.340 -0.012 0.000 0.225 261 L C 1.944 178.862 176.870 0.080 0.000 1.148 261 L CA 1.690 56.604 54.840 0.124 0.000 0.808 261 L CB -0.839 41.285 42.059 0.109 0.000 0.928 261 L HN 0.566 nan 8.230 nan 0.000 0.448 262 D N -0.793 119.640 120.400 0.055 0.000 2.183 262 D HA -0.084 4.548 4.640 -0.012 0.000 0.205 262 D C 2.183 178.507 176.300 0.040 0.000 0.962 262 D CA 1.327 55.345 54.000 0.031 0.000 0.849 262 D CB -0.426 40.380 40.800 0.011 0.000 0.978 262 D HN 0.285 nan 8.370 nan 0.000 0.488 263 T N 0.390 114.978 114.554 0.057 0.000 2.857 263 T HA -0.011 4.331 4.350 -0.012 0.000 0.266 263 T C 2.074 176.850 174.700 0.127 0.000 1.048 263 T CA 0.626 62.767 62.100 0.069 0.000 1.139 263 T CB -0.046 68.847 68.868 0.042 0.000 0.874 263 T HN 0.324 nan 8.240 nan 0.000 0.455 264 I N 1.546 122.212 120.570 0.160 0.000 2.179 264 I HA -0.095 4.068 4.170 -0.012 0.000 0.242 264 I C 2.313 178.496 176.117 0.110 0.000 1.088 264 I CA 1.481 62.888 61.300 0.178 0.000 1.357 264 I CB -0.885 37.236 38.000 0.202 0.000 1.051 264 I HN 0.277 nan 8.210 nan 0.000 0.409 265 K N 0.593 121.043 120.400 0.084 0.000 2.026 265 K HA -0.170 4.143 4.320 -0.012 0.000 0.208 265 K C 1.890 178.492 176.600 0.004 0.000 1.048 265 K CA 1.309 57.624 56.287 0.046 0.000 0.929 265 K CB -0.189 32.331 32.500 0.034 0.000 0.713 265 K HN 0.330 nan 8.250 nan 0.000 0.439 266 N N 1.158 119.856 118.700 -0.003 0.000 2.104 266 N HA -0.159 4.574 4.740 -0.012 0.000 0.190 266 N C 1.945 177.397 175.510 -0.096 0.000 1.024 266 N CA 1.204 54.229 53.050 -0.042 0.000 0.853 266 N CB -0.270 38.199 38.487 -0.029 0.000 1.008 266 N HN 0.150 nan 8.380 nan 0.000 0.424 267 L N 0.464 121.647 121.223 -0.066 0.000 2.056 267 L HA -0.081 4.252 4.340 -0.012 0.000 0.207 267 L C 2.334 179.080 176.870 -0.206 0.000 1.078 267 L CA 0.648 55.392 54.840 -0.160 0.000 0.749 267 L CB -0.478 41.601 42.059 0.034 0.000 0.901 267 L HN -0.058 nan 8.230 nan 0.000 0.433 268 V N -0.003 119.887 119.914 -0.040 0.000 2.407 268 V HA -0.284 3.828 4.120 -0.012 0.000 0.248 268 V C 2.483 178.549 176.094 -0.046 0.000 1.055 268 V CA 1.695 64.000 62.300 0.009 0.000 1.049 268 V CB -0.545 31.309 31.823 0.053 0.000 0.662 268 V HN 0.413 nan 8.190 nan 0.000 0.455 269 K N -0.017 120.331 120.400 -0.087 0.000 2.057 269 K HA -0.200 4.113 4.320 -0.012 0.000 0.206 269 K C 2.298 178.808 176.600 -0.151 0.000 1.050 269 K CA 1.404 57.631 56.287 -0.101 0.000 0.935 269 K CB -0.189 32.257 32.500 -0.091 0.000 0.715 269 K HN 0.370 nan 8.250 nan 0.000 0.439 270 K N 0.605 120.849 120.400 -0.261 0.000 2.002 270 K HA -0.167 4.146 4.320 -0.012 0.000 0.209 270 K C 1.805 178.285 176.600 -0.199 0.000 1.048 270 K CA 1.604 57.699 56.287 -0.321 0.000 0.930 270 K CB -0.132 32.026 32.500 -0.572 0.000 0.714 270 K HN 0.232 nan 8.250 nan 0.000 0.438 271 Y N 0.045 120.336 120.300 -0.015 0.000 2.561 271 Y HA 0.016 4.559 4.550 -0.012 0.000 0.291 271 Y C 1.747 177.651 175.900 0.007 0.000 1.141 271 Y CA -0.059 58.045 58.100 0.006 0.000 1.303 271 Y CB 0.481 38.926 38.460 -0.025 0.000 1.015 271 Y HN 0.026 nan 8.280 nan 0.000 0.547 272 S N -0.170 115.576 115.700 0.078 0.000 2.660 272 S HA -0.047 4.416 4.470 -0.012 0.000 0.227 272 S C 1.550 176.125 174.600 -0.042 0.000 0.948 272 S CA -0.030 58.188 58.200 0.029 0.000 0.948 272 S CB 0.014 63.209 63.200 -0.009 0.000 0.779 272 S HN 0.348 nan 8.310 nan 0.000 0.487 273 Q N 0.869 120.612 119.800 -0.095 0.000 2.049 273 Q HA 0.108 4.441 4.340 -0.012 0.000 0.198 273 Q C 0.744 176.502 176.000 -0.402 0.000 0.971 273 Q CA 1.701 57.316 55.803 -0.314 0.000 0.833 273 Q CB -0.171 28.262 28.738 -0.508 0.000 0.896 273 Q HN 0.572 nan 8.270 nan 0.000 0.434 274 F N -0.543 119.412 119.950 0.009 0.000 2.749 274 F HA 0.235 4.756 4.527 -0.011 0.000 0.300 274 F C 0.148 175.943 175.800 -0.008 0.000 1.103 274 F CA -0.455 57.543 58.000 -0.003 0.000 1.342 274 F CB 0.369 39.373 39.000 0.007 0.000 1.098 274 F HN -0.063 nan 8.300 nan 0.000 0.586 275 I N 1.923 122.580 120.570 0.145 0.000 2.505 275 I HA -0.044 4.119 4.170 -0.012 0.000 0.287 275 I C 0.448 176.579 176.117 0.022 0.000 1.104 275 I CA 0.077 61.447 61.300 0.116 0.000 1.387 275 I CB -0.384 37.694 38.000 0.130 0.000 1.404 275 I HN 0.130 nan 8.210 nan 0.000 0.528 276 N N 6.940 125.593 118.700 -0.078 0.000 2.652 276 N HA 0.149 4.881 4.740 -0.012 0.000 0.259 276 N C -0.877 174.216 175.510 -0.695 0.000 1.240 276 N CA 0.353 53.202 53.050 -0.335 0.000 0.951 276 N CB -0.140 38.102 38.487 -0.408 0.000 1.281 276 N HN 0.330 nan 8.380 nan 0.000 0.507 277 F N 0.265 120.196 119.950 -0.032 0.000 2.608 277 F HA 0.345 4.864 4.527 -0.014 0.000 0.309 277 F C -2.119 173.625 175.800 -0.094 0.000 1.103 277 F CA -2.235 55.737 58.000 -0.046 0.000 0.954 277 F CB 2.054 41.033 39.000 -0.034 0.000 1.267 277 F HN -0.110 nan 8.300 nan 0.000 0.444 278 P HA 0.253 nan 4.420 nan 0.000 0.267 278 P C -0.733 176.384 177.300 -0.305 0.000 1.205 278 P CA 0.335 63.319 63.100 -0.193 0.000 0.765 278 P CB 1.012 32.615 31.700 -0.161 0.000 0.828 279 I N 4.254 124.565 120.570 -0.432 0.000 2.410 279 I HA 0.299 4.462 4.170 -0.012 0.000 0.286 279 I C -0.225 175.677 176.117 -0.359 0.000 1.009 279 I CA -0.899 60.238 61.300 -0.272 0.000 1.111 279 I CB 0.951 38.902 38.000 -0.082 0.000 1.262 279 I HN 0.271 nan 8.210 nan 0.000 0.443 280 Y N 4.914 125.253 120.300 0.066 0.000 2.496 280 Y HA 0.659 5.202 4.550 -0.011 0.000 0.331 280 Y C 0.069 176.174 175.900 0.341 0.000 1.140 280 Y CA -1.055 57.151 58.100 0.177 0.000 1.166 280 Y CB 1.783 40.312 38.460 0.115 0.000 1.249 280 Y HN 0.130 nan 8.280 nan 0.000 0.479 281 V N 1.563 121.847 119.914 0.617 0.000 2.482 281 V HA 0.062 4.174 4.120 -0.012 0.000 0.295 281 V C -0.949 175.480 176.094 0.557 0.000 1.026 281 V CA -1.233 61.395 62.300 0.546 0.000 0.856 281 V CB 1.477 33.483 31.823 0.306 0.000 1.001 281 V HN 0.851 nan 8.190 nan 0.000 0.424 282 W N 6.656 128.153 121.300 0.328 0.000 2.774 282 W HA 0.277 4.937 4.660 -0.001 0.000 0.353 282 W C 0.272 176.855 176.519 0.107 0.000 1.373 282 W CA 0.485 57.719 57.345 -0.185 0.000 1.432 282 W CB 0.733 29.800 29.460 -0.654 0.000 1.545 282 W HN 0.765 nan 8.180 nan 0.000 0.531 283 S N 3.341 118.837 115.700 -0.340 0.000 2.801 283 S HA 0.716 5.178 4.470 -0.012 0.000 0.312 283 S C -0.101 174.054 174.600 -0.741 0.000 1.112 283 S CA -0.713 57.294 58.200 -0.323 0.000 0.943 283 S CB 1.515 64.594 63.200 -0.203 0.000 1.269 283 S HN 0.407 nan 8.310 nan 0.000 0.558 284 S N -0.572 114.540 115.700 -0.980 0.000 2.664 284 S HA 0.796 5.258 4.470 -0.012 0.000 0.304 284 S C -0.918 173.294 174.600 -0.645 0.000 1.099 284 S CA -0.873 56.595 58.200 -1.221 0.000 1.003 284 S CB 1.155 63.260 63.200 -1.824 0.000 1.092 284 S HN 0.802 nan 8.310 nan 0.000 0.525 285 K N -0.327 119.762 120.400 -0.518 0.000 2.495 285 K HA 0.683 4.995 4.320 -0.012 0.000 0.268 285 K C -0.868 175.593 176.600 -0.231 0.000 1.008 285 K CA -0.808 55.297 56.287 -0.304 0.000 0.882 285 K CB 2.205 34.566 32.500 -0.231 0.000 1.443 285 K HN 0.690 nan 8.250 nan 0.000 0.447 329 T N -1.093 113.448 114.554 -0.021 0.000 2.930 329 T HA 0.674 5.016 4.350 -0.012 0.000 0.313 329 T C -0.485 174.196 174.700 -0.030 0.000 1.019 329 T CA -0.590 61.467 62.100 -0.072 0.000 1.004 329 T CB 0.997 69.823 68.868 -0.070 0.000 0.987 329 T HN 0.269 nan 8.240 nan 0.000 0.456 330 V N 2.930 122.789 119.914 -0.093 0.000 2.667 330 V HA 0.617 4.729 4.120 -0.012 0.000 0.308 330 V C -0.793 175.197 176.094 -0.174 0.000 1.048 330 V CA -1.063 61.234 62.300 -0.006 0.000 0.928 330 V CB 1.593 33.410 31.823 -0.009 0.000 1.004 330 V HN 0.885 nan 8.190 nan 0.000 0.444 331 W N 2.094 123.261 121.300 -0.221 0.000 2.433 331 W HA 0.688 5.337 4.660 -0.018 0.000 0.315 331 W C -0.127 175.713 176.519 -1.131 0.000 1.087 331 W CA -0.150 56.843 57.345 -0.587 0.000 1.205 331 W CB 1.203 30.452 29.460 -0.352 0.000 1.288 331 W HN 0.637 nan 8.180 nan 0.000 0.504 332 D N 0.539 120.144 120.400 -1.324 0.000 2.622 332 D HA 0.329 4.961 4.640 -0.012 0.000 0.255 332 D C -1.517 174.240 176.300 -0.905 0.000 1.246 332 D CA -0.799 52.432 54.000 -1.282 0.000 0.795 332 D CB 0.974 41.519 40.800 -0.424 0.000 1.369 332 D HN 0.238 nan 8.370 nan 0.000 0.425 333 W N 1.250 122.419 121.300 -0.218 0.000 2.193 333 W HA 0.281 4.938 4.660 -0.004 0.000 0.338 333 W C 0.587 177.128 176.519 0.036 0.000 1.310 333 W CA 0.011 57.385 57.345 0.047 0.000 1.243 333 W CB 0.407 29.900 29.460 0.055 0.000 1.165 333 W HN 0.215 nan 8.180 nan 0.000 0.566 334 E N 3.179 123.633 120.200 0.424 0.000 2.255 334 E HA 0.215 4.558 4.350 -0.012 0.000 0.256 334 E C -1.319 175.501 176.600 0.365 0.000 0.887 334 E CA -1.144 55.426 56.400 0.283 0.000 0.782 334 E CB 1.031 30.799 29.700 0.114 0.000 1.214 334 E HN 0.380 nan 8.360 nan 0.000 0.417 335 L N 4.577 126.017 121.223 0.361 0.000 2.485 335 L HA 0.031 4.363 4.340 -0.012 0.000 0.275 335 L C 0.496 177.368 176.870 0.003 0.000 1.207 335 L CA 0.680 55.572 54.840 0.087 0.000 0.855 335 L CB 0.587 42.682 42.059 0.060 0.000 1.114 335 L HN 0.814 nan 8.230 nan 0.000 0.485 336 M N 2.632 122.180 119.600 -0.086 0.000 2.491 336 M HA 0.187 4.660 4.480 -0.012 0.000 0.259 336 M C -0.071 176.183 176.300 -0.076 0.000 1.163 336 M CA 0.289 55.559 55.300 -0.050 0.000 1.109 336 M CB -0.764 31.821 32.600 -0.024 0.000 1.353 336 M HN 0.822 nan 8.290 nan 0.000 0.500 337 N N 0.000 118.632 118.700 -0.114 0.000 1.763 337 N HA 0.000 4.733 4.740 -0.012 0.000 0.220 337 N CA 0.000 52.988 53.050 -0.103 0.000 0.885 337 N CB 0.000 38.427 38.487 -0.100 0.000 1.341 337 N HN 0.000 nan 8.380 nan 0.000 0.667