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 1zvx_1_A DATA FIRST_RESID 80 DATA SEQUENCE MLTPGNPKWE RTNLTYRIRN YTPQLSEAEV ERAIKDAFEL WSVASPLIFT DATA SEQUENCE RISQGEADIN IAFYQRDHGD NSPFDGPNGI LAHAFQPGQG IGGDAHFDAE DATA SEQUENCE ETWTNTSANY NLFLVAAHEF GHSLGLAHSS DPGALMYPNY AFRETSNYSL DATA SEQUENCE PQDDIDGIQA IYG 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 80 M HA 0.000 nan 4.480 nan 0.000 0.227 80 M C 0.000 176.322 176.300 0.036 0.000 1.140 80 M CA 0.000 55.335 55.300 0.058 0.000 0.988 80 M CB 0.000 32.647 32.600 0.078 0.000 1.302 81 L N 0.883 122.112 121.223 0.010 0.000 2.343 81 L HA 0.489 4.816 4.340 -0.022 0.000 0.278 81 L C 0.516 177.369 176.870 -0.029 0.000 0.996 81 L CA 0.026 54.856 54.840 -0.017 0.000 0.831 81 L CB 1.592 43.629 42.059 -0.037 0.000 1.232 81 L HN 0.019 nan 8.230 nan 0.000 0.413 82 T N 5.194 119.727 114.554 -0.035 0.000 2.809 82 T HA -0.036 4.301 4.350 -0.022 0.000 0.283 82 T C -2.251 172.414 174.700 -0.058 0.000 1.031 82 T CA -0.154 61.915 62.100 -0.052 0.000 1.135 82 T CB -0.227 68.606 68.868 -0.060 0.000 1.070 82 T HN 0.397 nan 8.240 nan 0.000 0.488 83 P HA 0.136 nan 4.420 nan 0.000 0.262 83 P C 0.912 178.177 177.300 -0.060 0.000 1.199 83 P CA 0.611 63.677 63.100 -0.056 0.000 0.763 83 P CB 0.213 31.877 31.700 -0.059 0.000 0.790 84 G N 3.920 112.687 108.800 -0.054 0.000 2.213 84 G HA2 -0.255 3.692 3.960 -0.022 0.000 0.226 84 G HA3 -0.255 3.692 3.960 -0.022 0.000 0.226 84 G C 0.467 175.327 174.900 -0.066 0.000 0.992 84 G CA -0.047 45.019 45.100 -0.057 0.000 0.632 84 G HN 0.549 nan 8.290 nan 0.000 0.511 85 N N -0.198 118.460 118.700 -0.071 0.000 2.727 85 N HA -0.121 4.606 4.740 -0.022 0.000 0.249 85 N C -1.938 173.507 175.510 -0.108 0.000 1.048 85 N CA 1.478 54.476 53.050 -0.087 0.000 0.714 85 N CB -1.322 37.117 38.487 -0.081 0.000 0.959 85 N HN 0.670 nan 8.380 nan 0.000 0.544 86 P HA 0.158 nan 4.420 nan 0.000 0.271 86 P C 0.044 177.250 177.300 -0.156 0.000 1.216 86 P CA 0.504 63.523 63.100 -0.134 0.000 0.776 86 P CB 0.990 32.606 31.700 -0.139 0.000 0.881 87 K N 1.068 121.371 120.400 -0.162 0.000 2.578 87 K HA 0.437 4.744 4.320 -0.022 0.000 0.287 87 K C -1.395 175.180 176.600 -0.042 0.000 1.010 87 K CA -1.083 55.160 56.287 -0.073 0.000 0.889 87 K CB 0.604 33.009 32.500 -0.159 0.000 1.514 87 K HN 0.174 nan 8.250 nan 0.000 0.424 88 W N 1.930 123.417 121.300 0.311 0.000 2.216 88 W HA 0.166 4.813 4.660 -0.022 0.000 0.326 88 W C 0.962 177.576 176.519 0.159 0.000 1.319 88 W CA -0.163 57.282 57.345 0.167 0.000 1.213 88 W CB 0.649 30.142 29.460 0.055 0.000 1.171 88 W HN 0.588 nan 8.180 nan 0.000 0.557 89 E N 2.385 122.761 120.200 0.294 0.000 2.511 89 E HA -0.036 4.301 4.350 -0.022 0.000 0.196 89 E C 0.361 177.058 176.600 0.161 0.000 1.066 89 E CA 0.518 57.027 56.400 0.181 0.000 0.871 89 E CB -0.052 29.716 29.700 0.113 0.000 0.863 89 E HN 0.543 nan 8.360 nan 0.000 0.520 90 R N -0.786 119.825 120.500 0.185 0.000 2.771 90 R HA 0.413 4.740 4.340 -0.022 0.000 0.274 90 R C 0.693 176.964 176.300 -0.049 0.000 0.987 90 R CA -0.391 55.743 56.100 0.057 0.000 0.908 90 R CB 0.463 30.775 30.300 0.020 0.000 1.213 90 R HN -0.171 nan 8.270 nan 0.000 0.468 91 T N -3.061 111.418 114.554 -0.124 0.000 3.057 91 T HA 0.003 4.339 4.350 -0.022 0.000 0.254 91 T C 0.506 174.983 174.700 -0.372 0.000 1.094 91 T CA 0.218 62.165 62.100 -0.256 0.000 1.088 91 T CB -0.135 68.626 68.868 -0.178 0.000 0.934 91 T HN 0.658 nan 8.240 nan 0.000 0.497 92 N N 1.181 119.708 118.700 -0.289 0.000 2.500 92 N HA 0.418 5.145 4.740 -0.022 0.000 0.236 92 N C -1.106 174.192 175.510 -0.354 0.000 1.022 92 N CA -0.445 52.415 53.050 -0.317 0.000 0.935 92 N CB 0.347 38.715 38.487 -0.199 0.000 1.147 92 N HN 0.312 nan 8.380 nan 0.000 0.512 93 L N 2.095 123.011 121.223 -0.511 0.000 2.334 93 L HA 0.476 4.802 4.340 -0.022 0.000 0.273 93 L C 0.640 177.310 176.870 -0.334 0.000 1.013 93 L CA -0.916 53.625 54.840 -0.499 0.000 0.816 93 L CB 1.936 43.541 42.059 -0.756 0.000 1.278 93 L HN 0.446 nan 8.230 nan 0.000 0.431 94 T N -1.405 112.994 114.554 -0.259 0.000 2.929 94 T HA 0.638 4.975 4.350 -0.022 0.000 0.284 94 T C -0.721 173.912 174.700 -0.111 0.000 1.014 94 T CA -0.553 61.437 62.100 -0.184 0.000 1.051 94 T CB 1.479 70.251 68.868 -0.161 0.000 1.028 94 T HN 0.497 nan 8.240 nan 0.000 0.485 95 Y N -0.774 119.407 120.300 -0.198 0.000 2.581 95 Y HA 0.841 5.378 4.550 -0.021 0.000 0.345 95 Y C -0.739 175.145 175.900 -0.027 0.000 1.036 95 Y CA -1.564 56.458 58.100 -0.131 0.000 1.042 95 Y CB 1.828 40.137 38.460 -0.252 0.000 1.289 95 Y HN 0.797 nan 8.280 nan 0.000 0.471 96 R N 3.064 123.668 120.500 0.173 0.000 2.522 96 R HA 0.479 4.805 4.340 -0.022 0.000 0.283 96 R C -1.974 174.422 176.300 0.161 0.000 1.074 96 R CA -0.718 55.427 56.100 0.076 0.000 0.925 96 R CB 1.895 32.210 30.300 0.024 0.000 1.205 96 R HN 0.989 nan 8.270 nan 0.000 0.436 97 I N 5.555 126.197 120.570 0.120 0.000 2.301 97 I HA 0.206 4.363 4.170 -0.022 0.000 0.292 97 I C 1.621 177.680 176.117 -0.097 0.000 1.046 97 I CA -0.160 61.134 61.300 -0.011 0.000 1.282 97 I CB 1.175 39.125 38.000 -0.083 0.000 1.409 97 I HN 0.473 nan 8.210 nan 0.000 0.484 98 R N 3.884 124.341 120.500 -0.072 0.000 2.073 98 R HA -0.025 4.301 4.340 -0.022 0.000 0.229 98 R C 0.223 176.494 176.300 -0.050 0.000 1.120 98 R CA 0.931 57.020 56.100 -0.019 0.000 0.967 98 R CB -0.153 30.174 30.300 0.045 0.000 0.862 98 R HN 0.738 nan 8.270 nan 0.000 0.436 99 N N -1.619 116.988 118.700 -0.156 0.000 3.157 99 N HA 0.196 4.922 4.740 -0.022 0.000 0.291 99 N C -1.290 174.059 175.510 -0.269 0.000 1.515 99 N CA -0.777 52.230 53.050 -0.070 0.000 0.807 99 N CB 0.614 39.153 38.487 0.087 0.000 1.672 99 N HN -0.156 nan 8.380 nan 0.000 0.592 100 Y N -1.914 118.435 120.300 0.082 0.000 2.634 100 Y HA 0.647 5.183 4.550 -0.023 0.000 0.340 100 Y C 0.305 175.933 175.900 -0.453 0.000 1.058 100 Y CA -0.954 57.054 58.100 -0.153 0.000 1.081 100 Y CB 1.913 40.304 38.460 -0.115 0.000 1.295 100 Y HN 0.639 nan 8.280 nan 0.000 0.487 101 T N 1.118 115.241 114.554 -0.720 0.000 2.867 101 T HA 0.358 4.695 4.350 -0.022 0.000 0.282 101 T C -2.190 172.384 174.700 -0.210 0.000 1.000 101 T CA -2.314 59.449 62.100 -0.561 0.000 1.042 101 T CB 1.098 69.479 68.868 -0.811 0.000 0.973 101 T HN 0.366 nan 8.240 nan 0.000 0.465 102 P HA 0.047 nan 4.420 nan 0.000 0.230 102 P C 1.127 178.407 177.300 -0.033 0.000 1.158 102 P CA 0.425 63.498 63.100 -0.045 0.000 0.769 102 P CB 0.237 31.927 31.700 -0.017 0.000 0.807 103 Q N -1.021 118.766 119.800 -0.021 0.000 2.297 103 Q HA 0.110 4.437 4.340 -0.022 0.000 0.204 103 Q C 0.455 176.464 176.000 0.016 0.000 0.962 103 Q CA 0.915 56.731 55.803 0.022 0.000 0.879 103 Q CB -0.065 28.737 28.738 0.107 0.000 0.947 103 Q HN 0.230 nan 8.270 nan 0.000 0.462 104 L N -1.262 119.948 121.223 -0.023 0.000 2.359 104 L HA 0.451 4.777 4.340 -0.022 0.000 0.256 104 L C -0.256 176.588 176.870 -0.043 0.000 1.026 104 L CA -1.105 53.724 54.840 -0.018 0.000 0.828 104 L CB 2.064 44.119 42.059 -0.006 0.000 1.406 104 L HN -0.117 nan 8.230 nan 0.000 0.413 105 S N -1.100 114.578 115.700 -0.037 0.000 2.614 105 S HA 0.173 4.629 4.470 -0.022 0.000 0.265 105 S C 0.648 175.199 174.600 -0.080 0.000 1.303 105 S CA -0.447 57.713 58.200 -0.066 0.000 1.000 105 S CB 0.992 64.160 63.200 -0.053 0.000 0.935 105 S HN 0.714 nan 8.310 nan 0.000 0.551 106 E N 1.180 121.263 120.200 -0.194 0.000 2.110 106 E HA -0.122 4.214 4.350 -0.022 0.000 0.193 106 E C 2.267 178.821 176.600 -0.077 0.000 0.988 106 E CA 1.186 57.372 56.400 -0.356 0.000 0.804 106 E CB -0.469 28.724 29.700 -0.845 0.000 0.745 106 E HN 0.807 nan 8.360 nan 0.000 0.458 107 A N 1.672 124.455 122.820 -0.061 0.000 1.930 107 A HA -0.219 4.088 4.320 -0.022 0.000 0.217 107 A C 1.948 179.560 177.584 0.046 0.000 1.175 107 A CA 1.301 53.344 52.037 0.009 0.000 0.627 107 A CB -0.324 18.671 19.000 -0.010 0.000 0.815 107 A HN 0.151 nan 8.150 nan 0.000 0.443 108 E N -0.333 119.883 120.200 0.028 0.000 2.077 108 E HA -0.121 4.216 4.350 -0.022 0.000 0.193 108 E C 1.973 178.612 176.600 0.064 0.000 0.989 108 E CA 1.251 57.673 56.400 0.037 0.000 0.800 108 E CB -0.257 29.456 29.700 0.022 0.000 0.746 108 E HN 0.405 nan 8.360 nan 0.000 0.452 109 V N 1.721 121.690 119.914 0.093 0.000 2.295 109 V HA -0.264 3.843 4.120 -0.022 0.000 0.246 109 V C 2.069 178.250 176.094 0.145 0.000 1.049 109 V CA 1.895 64.266 62.300 0.119 0.000 1.024 109 V CB -0.480 31.486 31.823 0.238 0.000 0.648 109 V HN 0.249 nan 8.190 nan 0.000 0.447 110 E N -0.047 120.279 120.200 0.210 0.000 2.077 110 E HA -0.282 4.055 4.350 -0.022 0.000 0.193 110 E C 2.394 179.099 176.600 0.175 0.000 0.989 110 E CA 1.368 57.905 56.400 0.227 0.000 0.800 110 E CB -0.222 29.616 29.700 0.230 0.000 0.746 110 E HN 0.340 nan 8.360 nan 0.000 0.452 111 R N 1.490 122.063 120.500 0.122 0.000 2.073 111 R HA -0.097 4.230 4.340 -0.022 0.000 0.234 111 R C 2.040 178.394 176.300 0.091 0.000 1.134 111 R CA 1.860 58.014 56.100 0.090 0.000 0.952 111 R CB -0.880 29.449 30.300 0.048 0.000 0.850 111 R HN 0.132 nan 8.270 nan 0.000 0.433 112 A N 0.955 123.828 122.820 0.088 0.000 1.902 112 A HA -0.101 4.206 4.320 -0.022 0.000 0.217 112 A C 2.158 179.833 177.584 0.150 0.000 1.181 112 A CA 1.648 53.765 52.037 0.133 0.000 0.623 112 A CB -0.539 18.515 19.000 0.089 0.000 0.818 112 A HN 0.318 nan 8.150 nan 0.000 0.443 113 I N -0.208 120.404 120.570 0.069 0.000 2.202 113 I HA -0.188 3.969 4.170 -0.022 0.000 0.242 113 I C 2.380 178.558 176.117 0.102 0.000 1.091 113 I CA 1.860 63.182 61.300 0.037 0.000 1.368 113 I CB -1.241 36.796 38.000 0.062 0.000 1.058 113 I HN 0.407 nan 8.210 nan 0.000 0.410 114 K N 0.732 121.242 120.400 0.184 0.000 2.057 114 K HA -0.212 4.095 4.320 -0.022 0.000 0.207 114 K C 1.664 178.403 176.600 0.233 0.000 1.049 114 K CA 1.693 58.125 56.287 0.242 0.000 0.931 114 K CB 0.050 32.707 32.500 0.261 0.000 0.714 114 K HN 0.203 nan 8.250 nan 0.000 0.440 115 D N 0.069 120.595 120.400 0.210 0.000 2.144 115 D HA -0.103 4.524 4.640 -0.022 0.000 0.200 115 D C 1.674 178.232 176.300 0.429 0.000 0.978 115 D CA 1.178 55.320 54.000 0.235 0.000 0.833 115 D CB -0.109 40.721 40.800 0.049 0.000 0.961 115 D HN 0.321 nan 8.370 nan 0.000 0.470 116 A N -0.019 123.048 122.820 0.412 0.000 1.930 116 A HA -0.123 4.184 4.320 -0.022 0.000 0.217 116 A C 1.908 179.621 177.584 0.214 0.000 1.175 116 A CA 0.785 52.943 52.037 0.200 0.000 0.627 116 A CB -0.751 18.194 19.000 -0.091 0.000 0.815 116 A HN 0.107 nan 8.150 nan 0.000 0.443 117 F N -0.087 119.945 119.950 0.135 0.000 2.206 117 F HA -0.038 4.476 4.527 -0.021 0.000 0.298 117 F C 2.295 178.140 175.800 0.075 0.000 1.090 117 F CA 1.506 59.360 58.000 -0.243 0.000 1.323 117 F CB -0.466 38.048 39.000 -0.810 0.000 1.028 117 F HN 0.307 nan 8.300 nan 0.000 0.492 118 E N 0.594 120.996 120.200 0.337 0.000 2.110 118 E HA -0.178 4.159 4.350 -0.022 0.000 0.193 118 E C 2.230 178.967 176.600 0.229 0.000 0.988 118 E CA 0.990 57.565 56.400 0.291 0.000 0.804 118 E CB -0.463 29.369 29.700 0.220 0.000 0.745 118 E HN 0.382 nan 8.360 nan 0.000 0.458 119 L N -0.835 120.486 121.223 0.162 0.000 2.013 119 L HA -0.216 4.111 4.340 -0.022 0.000 0.212 119 L C 2.067 178.894 176.870 -0.072 0.000 1.073 119 L CA 1.786 56.608 54.840 -0.030 0.000 0.753 119 L CB -0.409 41.509 42.059 -0.234 0.000 0.890 119 L HN 0.372 nan 8.230 nan 0.000 0.432 120 W N -0.749 120.671 121.300 0.199 0.000 2.476 120 W HA -0.130 4.519 4.660 -0.019 0.000 0.281 120 W C 2.944 179.615 176.519 0.254 0.000 1.230 120 W CA 0.863 58.345 57.345 0.227 0.000 1.287 120 W CB -0.485 29.141 29.460 0.277 0.000 1.108 120 W HN 0.209 nan 8.180 nan 0.000 0.567 121 S N 0.619 116.628 115.700 0.516 0.000 2.382 121 S HA -0.208 4.249 4.470 -0.022 0.000 0.228 121 S C 1.879 176.597 174.600 0.196 0.000 1.027 121 S CA 1.406 59.811 58.200 0.340 0.000 0.991 121 S CB -1.342 62.059 63.200 0.336 0.000 0.823 121 S HN 0.226 nan 8.310 nan 0.000 0.469 122 V N -1.076 118.939 119.914 0.168 0.000 3.141 122 V HA 0.451 4.558 4.120 -0.022 0.000 0.265 122 V C 1.835 177.986 176.094 0.094 0.000 1.126 122 V CA 1.012 63.374 62.300 0.103 0.000 1.141 122 V CB -1.036 30.829 31.823 0.070 0.000 0.743 122 V HN 0.589 nan 8.190 nan 0.000 0.492 123 A N 0.081 122.982 122.820 0.135 0.000 2.503 123 A HA 0.703 5.009 4.320 -0.022 0.000 0.263 123 A C 0.798 178.489 177.584 0.178 0.000 1.258 123 A CA 0.496 52.614 52.037 0.136 0.000 0.936 123 A CB -0.078 19.001 19.000 0.132 0.000 1.070 123 A HN 1.003 nan 8.150 nan 0.000 0.522 124 S N -2.300 113.501 115.700 0.169 0.000 2.661 124 S HA 0.561 5.018 4.470 -0.022 0.000 0.268 124 S C -3.009 171.635 174.600 0.074 0.000 1.162 124 S CA -0.696 57.596 58.200 0.153 0.000 0.817 124 S CB 0.805 64.133 63.200 0.212 0.000 1.141 124 S HN -0.133 nan 8.310 nan 0.000 0.477 125 P HA 0.306 nan 4.420 nan 0.000 0.245 125 P C -0.237 176.982 177.300 -0.135 0.000 1.206 125 P CA 0.099 63.182 63.100 -0.028 0.000 0.781 125 P CB -0.121 31.578 31.700 -0.001 0.000 0.994 126 L N 0.521 121.619 121.223 -0.209 0.000 2.499 126 L HA 0.080 4.407 4.340 -0.022 0.000 0.273 126 L C 0.468 177.017 176.870 -0.536 0.000 1.195 126 L CA 0.449 55.004 54.840 -0.475 0.000 0.882 126 L CB -0.024 41.700 42.059 -0.559 0.000 1.133 126 L HN -0.076 nan 8.230 nan 0.000 0.483 127 I N 3.506 123.669 120.570 -0.678 0.000 2.418 127 I HA 0.304 4.461 4.170 -0.022 0.000 0.287 127 I C -0.773 174.906 176.117 -0.732 0.000 1.008 127 I CA -0.371 60.630 61.300 -0.498 0.000 1.104 127 I CB 1.537 39.378 38.000 -0.266 0.000 1.264 127 I HN 0.294 nan 8.210 nan 0.000 0.438 128 F N 3.638 123.480 119.950 -0.179 0.000 2.404 128 F HA 0.403 4.917 4.527 -0.021 0.000 0.354 128 F C 0.527 176.260 175.800 -0.111 0.000 1.122 128 F CA -0.499 57.341 58.000 -0.268 0.000 1.080 128 F CB 1.666 40.346 39.000 -0.533 0.000 1.131 128 F HN 0.246 nan 8.300 nan 0.000 0.471 129 T N 4.169 118.707 114.554 -0.027 0.000 2.772 129 T HA 0.323 4.660 4.350 -0.022 0.000 0.288 129 T C -0.119 174.390 174.700 -0.318 0.000 0.994 129 T CA -0.720 61.315 62.100 -0.108 0.000 0.951 129 T CB 0.895 69.683 68.868 -0.135 0.000 0.933 129 T HN 0.500 nan 8.240 nan 0.000 0.447 130 R N 4.007 124.218 120.500 -0.482 0.000 2.441 130 R HA 0.605 4.932 4.340 -0.022 0.000 0.284 130 R C -0.187 175.861 176.300 -0.419 0.000 1.070 130 R CA -0.455 55.110 56.100 -0.891 0.000 1.047 130 R CB 0.361 30.184 30.300 -0.795 0.000 1.016 130 R HN 0.764 nan 8.270 nan 0.000 0.477 131 I N 0.185 120.537 120.570 -0.363 0.000 2.785 131 I HA 0.369 4.526 4.170 -0.022 0.000 0.302 131 I C -0.190 175.852 176.117 -0.125 0.000 1.069 131 I CA -0.815 60.377 61.300 -0.180 0.000 1.045 131 I CB 2.706 40.627 38.000 -0.132 0.000 1.236 131 I HN 0.502 nan 8.210 nan 0.000 0.429 132 S N 1.505 117.169 115.700 -0.060 0.000 2.503 132 S HA 0.222 4.679 4.470 -0.022 0.000 0.217 132 S C 0.360 174.967 174.600 0.012 0.000 0.999 132 S CA 0.054 58.248 58.200 -0.011 0.000 0.914 132 S CB -0.083 63.120 63.200 0.005 0.000 0.782 132 S HN 0.635 nan 8.310 nan 0.000 0.520 133 Q N -0.879 118.921 119.800 0.000 0.000 2.648 133 Q HA 0.560 4.886 4.340 -0.022 0.000 0.300 133 Q C 0.089 176.095 176.000 0.009 0.000 0.954 133 Q CA -0.154 55.659 55.803 0.017 0.000 0.757 133 Q CB 1.179 29.930 28.738 0.021 0.000 1.482 133 Q HN 0.324 nan 8.270 nan 0.000 0.437 134 G N 0.900 109.713 108.800 0.021 0.000 2.725 134 G HA2 -0.235 3.712 3.960 -0.022 0.000 0.220 134 G HA3 -0.235 3.712 3.960 -0.022 0.000 0.220 134 G C -0.805 174.110 174.900 0.026 0.000 1.357 134 G CA -0.113 44.999 45.100 0.020 0.000 0.866 134 G HN 0.601 nan 8.290 nan 0.000 0.548 135 E N 0.300 120.516 120.200 0.027 0.000 2.167 135 E HA 0.580 4.917 4.350 -0.022 0.000 0.284 135 E C 0.607 177.221 176.600 0.024 0.000 1.016 135 E CA -0.041 56.382 56.400 0.039 0.000 0.817 135 E CB 0.787 30.514 29.700 0.045 0.000 1.080 135 E HN 1.068 nan 8.360 nan 0.000 0.397 136 A N 3.956 126.795 122.820 0.030 0.000 2.256 136 A HA 0.221 4.528 4.320 -0.022 0.000 0.318 136 A C 0.575 178.177 177.584 0.030 0.000 1.103 136 A CA -0.516 51.522 52.037 0.001 0.000 0.860 136 A CB 0.684 19.679 19.000 -0.009 0.000 1.182 136 A HN 0.805 nan 8.150 nan 0.000 0.501 137 D N -0.309 120.073 120.400 -0.031 0.000 2.144 137 D HA -0.032 4.595 4.640 -0.022 0.000 0.200 137 D C 0.151 176.495 176.300 0.073 0.000 0.978 137 D CA 1.665 55.647 54.000 -0.030 0.000 0.833 137 D CB 0.022 40.593 40.800 -0.382 0.000 0.961 137 D HN 0.445 nan 8.370 nan 0.000 0.470 138 I N 1.927 122.525 120.570 0.046 0.000 2.420 138 I HA 0.132 4.289 4.170 -0.022 0.000 0.282 138 I C -0.544 175.707 176.117 0.223 0.000 1.019 138 I CA -0.616 60.787 61.300 0.171 0.000 1.130 138 I CB 1.269 39.352 38.000 0.138 0.000 1.262 138 I HN -0.283 nan 8.210 nan 0.000 0.454 139 N N 7.531 126.372 118.700 0.234 0.000 2.455 139 N HA 0.527 5.253 4.740 -0.022 0.000 0.280 139 N C -0.643 175.039 175.510 0.286 0.000 1.055 139 N CA -0.230 52.961 53.050 0.236 0.000 0.961 139 N CB 2.342 40.963 38.487 0.223 0.000 1.121 139 N HN 0.438 nan 8.380 nan 0.000 0.476 140 I N 1.429 122.142 120.570 0.240 0.000 2.404 140 I HA 0.595 4.752 4.170 -0.022 0.000 0.293 140 I C -0.075 176.029 176.117 -0.021 0.000 0.992 140 I CA -0.522 60.895 61.300 0.195 0.000 1.149 140 I CB 1.623 39.727 38.000 0.173 0.000 1.315 140 I HN 0.459 nan 8.210 nan 0.000 0.446 141 A N 5.466 128.201 122.820 -0.141 0.000 2.594 141 A HA 0.798 5.104 4.320 -0.022 0.000 0.295 141 A C -1.623 175.511 177.584 -0.750 0.000 1.071 141 A CA -0.459 51.281 52.037 -0.494 0.000 0.685 141 A CB 1.010 19.585 19.000 -0.708 0.000 1.285 141 A HN 0.446 nan 8.150 nan 0.000 0.405 142 F N 1.320 120.973 119.950 -0.494 0.000 2.411 142 F HA 0.672 5.185 4.527 -0.023 0.000 0.352 142 F C -0.551 175.049 175.800 -0.334 0.000 1.123 142 F CA 0.026 57.850 58.000 -0.293 0.000 1.044 142 F CB 1.221 40.132 39.000 -0.149 0.000 1.135 142 F HN 0.472 nan 8.300 nan 0.000 0.461 143 Y N 0.714 121.097 120.300 0.139 0.000 2.602 143 Y HA 0.534 5.072 4.550 -0.021 0.000 0.342 143 Y C -0.427 175.583 175.900 0.183 0.000 1.029 143 Y CA -1.582 56.570 58.100 0.087 0.000 1.080 143 Y CB 1.756 40.087 38.460 -0.214 0.000 1.284 143 Y HN 0.437 nan 8.280 nan 0.000 0.485 144 Q N 1.880 121.922 119.800 0.403 0.000 2.353 144 Q HA 0.527 4.853 4.340 -0.022 0.000 0.268 144 Q C -0.268 175.950 176.000 0.365 0.000 1.045 144 Q CA -0.647 55.355 55.803 0.331 0.000 0.811 144 Q CB 1.059 29.930 28.738 0.223 0.000 1.305 144 Q HN 0.637 nan 8.270 nan 0.000 0.447 145 R N 1.032 121.761 120.500 0.381 0.000 3.682 145 R HA -0.228 4.098 4.340 -0.022 0.000 0.519 145 R C -0.719 175.790 176.300 0.348 0.000 0.241 145 R CA 1.862 58.150 56.100 0.313 0.000 1.619 145 R CB -2.130 28.284 30.300 0.189 0.000 0.923 145 R HN 0.847 nan 8.270 nan 0.000 0.598 146 D N 3.301 123.815 120.400 0.189 0.000 2.417 146 D HA 0.101 4.727 4.640 -0.022 0.000 0.250 146 D C 0.962 177.325 176.300 0.105 0.000 1.166 146 D CA 0.542 54.587 54.000 0.076 0.000 0.881 146 D CB 0.105 40.913 40.800 0.015 0.000 1.164 146 D HN 0.582 nan 8.370 nan 0.000 0.467 147 H N 0.338 119.357 119.070 -0.085 0.000 2.907 147 H HA 0.336 4.879 4.556 -0.021 0.000 0.233 147 H C 0.853 176.013 175.328 -0.280 0.000 1.285 147 H CA -0.316 55.587 56.048 -0.243 0.000 0.981 147 H CB -0.092 29.431 29.762 -0.397 0.000 2.255 147 H HN 0.589 nan 8.280 nan 0.000 0.601 148 G N 2.579 111.215 108.800 -0.274 0.000 2.136 148 G HA2 -0.302 3.645 3.960 -0.022 0.000 0.242 148 G HA3 -0.302 3.645 3.960 -0.022 0.000 0.242 148 G C 0.133 174.923 174.900 -0.183 0.000 0.989 148 G CA 0.603 45.584 45.100 -0.199 0.000 0.682 148 G HN 0.662 nan 8.290 nan 0.000 0.522 149 D N -1.116 119.125 120.400 -0.265 0.000 2.602 149 D HA 0.204 4.830 4.640 -0.022 0.000 0.265 149 D C 0.745 176.970 176.300 -0.125 0.000 1.454 149 D CA 0.469 54.396 54.000 -0.121 0.000 0.795 149 D CB -0.789 40.052 40.800 0.068 0.000 1.140 149 D HN 0.601 nan 8.370 nan 0.000 0.486 150 N N -0.235 118.353 118.700 -0.186 0.000 2.631 150 N HA -0.256 4.471 4.740 -0.022 0.000 0.218 150 N C -0.500 174.906 175.510 -0.173 0.000 0.972 150 N CA 1.814 54.776 53.050 -0.147 0.000 1.918 150 N CB -1.564 36.866 38.487 -0.094 0.000 0.895 150 N HN 0.134 nan 8.380 nan 0.000 0.540 151 S N 1.941 117.504 115.700 -0.230 0.000 3.869 151 S HA 0.328 4.784 4.470 -0.022 0.000 0.241 151 S C -2.507 171.969 174.600 -0.206 0.000 1.363 151 S CA -1.201 56.833 58.200 -0.276 0.000 0.894 151 S CB 0.183 63.044 63.200 -0.564 0.000 1.519 151 S HN 0.408 nan 8.310 nan 0.000 0.470 152 P HA 0.192 nan 4.420 nan 0.000 0.274 152 P C -0.285 177.067 177.300 0.087 0.000 1.237 152 P CA -0.439 62.657 63.100 -0.007 0.000 0.793 152 P CB 0.496 32.205 31.700 0.014 0.000 0.977 153 F N 1.076 121.241 119.950 0.358 0.000 2.368 153 F HA 0.170 4.685 4.527 -0.020 0.000 0.308 153 F C 1.583 177.464 175.800 0.135 0.000 1.198 153 F CA 0.156 58.288 58.000 0.221 0.000 1.130 153 F CB 0.123 39.219 39.000 0.160 0.000 1.300 153 F HN 0.319 nan 8.300 nan 0.000 0.537 154 D N -0.886 119.704 120.400 0.318 0.000 2.623 154 D HA 0.374 5.000 4.640 -0.022 0.000 0.252 154 D C 0.595 176.958 176.300 0.106 0.000 1.294 154 D CA 0.191 54.291 54.000 0.166 0.000 0.824 154 D CB -0.003 40.870 40.800 0.120 0.000 1.070 154 D HN 0.763 nan 8.370 nan 0.000 0.487 155 G N 1.012 109.877 108.800 0.109 0.000 2.760 155 G HA2 -0.188 3.759 3.960 -0.022 0.000 0.246 155 G HA3 -0.188 3.759 3.960 -0.022 0.000 0.246 155 G C -2.676 172.220 174.900 -0.007 0.000 1.359 155 G CA -0.950 44.180 45.100 0.051 0.000 0.861 155 G HN 0.213 nan 8.290 nan 0.000 0.541 156 P HA 0.112 nan 4.420 nan 0.000 0.263 156 P C 0.626 177.883 177.300 -0.072 0.000 1.175 156 P CA 1.008 64.067 63.100 -0.067 0.000 0.761 156 P CB 0.207 31.882 31.700 -0.041 0.000 0.794 157 N N 0.982 119.603 118.700 -0.131 0.000 6.750 157 N HA -0.235 4.491 4.740 -0.022 0.000 0.412 157 N C 0.865 176.285 175.510 -0.150 0.000 0.937 157 N CA 1.573 54.539 53.050 -0.141 0.000 1.334 157 N CB -1.457 37.024 38.487 -0.010 0.000 0.815 157 N HN 0.798 nan 8.380 nan 0.000 0.330 158 G N -0.343 108.388 108.800 -0.115 0.000 2.557 158 G HA2 -0.310 3.637 3.960 -0.022 0.000 0.292 158 G HA3 -0.310 3.637 3.960 -0.022 0.000 0.292 158 G C -0.192 174.648 174.900 -0.100 0.000 1.162 158 G CA 0.476 45.535 45.100 -0.068 0.000 0.964 158 G HN 0.795 nan 8.290 nan 0.000 0.541 159 I N 3.009 123.568 120.570 -0.018 0.000 2.505 159 I HA 0.247 4.404 4.170 -0.022 0.000 0.287 159 I C 1.791 177.869 176.117 -0.065 0.000 1.104 159 I CA 0.070 61.397 61.300 0.045 0.000 1.387 159 I CB 0.274 38.420 38.000 0.243 0.000 1.404 159 I HN 0.463 nan 8.210 nan 0.000 0.528 160 L N 5.054 126.188 121.223 -0.148 0.000 2.307 160 L HA 0.325 4.652 4.340 -0.022 0.000 0.211 160 L C 0.974 177.798 176.870 -0.077 0.000 1.099 160 L CA 0.455 55.152 54.840 -0.239 0.000 0.816 160 L CB -0.167 41.704 42.059 -0.313 0.000 0.952 160 L HN 0.812 nan 8.230 nan 0.000 0.455 161 A N -1.151 121.665 122.820 -0.006 0.000 2.428 161 A HA 0.599 4.906 4.320 -0.022 0.000 0.304 161 A C -1.525 176.119 177.584 0.099 0.000 1.085 161 A CA -0.530 51.449 52.037 -0.097 0.000 0.605 161 A CB 0.881 19.566 19.000 -0.526 0.000 1.393 161 A HN 0.325 nan 8.150 nan 0.000 0.541 162 H N -2.086 117.006 119.070 0.037 0.000 2.969 162 H HA 0.789 5.332 4.556 -0.021 0.000 0.304 162 H C -0.807 174.413 175.328 -0.180 0.000 1.400 162 H CA -0.479 55.532 56.048 -0.061 0.000 1.182 162 H CB 0.901 30.606 29.762 -0.095 0.000 1.865 162 H HN 2.071 nan 8.280 nan 0.000 0.512 163 A N 0.987 123.795 122.820 -0.020 0.000 2.593 163 A HA 0.678 4.985 4.320 -0.022 0.000 0.290 163 A C -2.057 175.360 177.584 -0.278 0.000 1.126 163 A CA -0.804 51.217 52.037 -0.027 0.000 0.695 163 A CB 1.698 20.761 19.000 0.104 0.000 1.290 163 A HN 0.349 nan 8.150 nan 0.000 0.414 164 F N 0.839 120.790 119.950 0.002 0.000 2.480 164 F HA 0.483 4.996 4.527 -0.022 0.000 0.329 164 F C 1.012 176.811 175.800 -0.002 0.000 1.091 164 F CA -0.365 57.616 58.000 -0.031 0.000 0.972 164 F CB 1.784 40.761 39.000 -0.038 0.000 1.150 164 F HN 0.752 nan 8.300 nan 0.000 0.467 165 Q N 2.126 121.977 119.800 0.084 0.000 2.524 165 Q HA 0.271 4.598 4.340 -0.022 0.000 0.246 165 Q C -2.651 173.304 176.000 -0.075 0.000 1.063 165 Q CA -1.753 54.053 55.803 0.004 0.000 0.945 165 Q CB -0.342 28.358 28.738 -0.063 0.000 1.292 165 Q HN 0.274 nan 8.270 nan 0.000 0.518 166 P HA 0.094 nan 4.420 nan 0.000 0.263 166 P C -0.397 176.486 177.300 -0.695 0.000 1.175 166 P CA 1.071 63.634 63.100 -0.896 0.000 0.761 166 P CB 0.443 31.430 31.700 -1.188 0.000 0.794 167 G N 1.648 109.962 108.800 -0.810 0.000 2.313 167 G HA2 0.389 4.335 3.960 -0.022 0.000 0.296 167 G HA3 0.389 4.335 3.960 -0.022 0.000 0.296 167 G C -1.635 173.151 174.900 -0.190 0.000 1.356 167 G CA -0.847 44.024 45.100 -0.382 0.000 0.833 167 G HN 0.481 nan 8.290 nan 0.000 0.552 168 Q N -0.202 119.552 119.800 -0.075 0.000 2.316 168 Q HA 0.704 5.031 4.340 -0.022 0.000 0.215 168 Q C 1.333 177.336 176.000 0.005 0.000 1.020 168 Q CA 0.602 56.412 55.803 0.012 0.000 0.970 168 Q CB 0.358 29.100 28.738 0.006 0.000 1.187 168 Q HN 2.478 nan 8.270 nan 0.000 0.546 169 G N 0.606 109.421 108.800 0.025 0.000 2.629 169 G HA2 -0.412 3.535 3.960 -0.022 0.000 0.313 169 G HA3 -0.412 3.535 3.960 -0.022 0.000 0.313 169 G C 0.694 175.578 174.900 -0.026 0.000 1.217 169 G CA 0.493 45.590 45.100 -0.005 0.000 0.994 169 G HN 1.008 nan 8.290 nan 0.000 0.549 170 I N 3.165 123.651 120.570 -0.140 0.000 2.830 170 I HA 0.271 4.427 4.170 -0.022 0.000 0.263 170 I C 1.912 177.863 176.117 -0.278 0.000 1.230 170 I CA 1.073 62.184 61.300 -0.316 0.000 1.480 170 I CB -0.741 36.855 38.000 -0.673 0.000 1.095 170 I HN 0.712 nan 8.210 nan 0.000 0.455 171 G N 0.198 108.936 108.800 -0.102 0.000 2.305 171 G HA2 0.300 4.246 3.960 -0.022 0.000 0.243 171 G HA3 0.300 4.246 3.960 -0.022 0.000 0.243 171 G C 1.032 176.045 174.900 0.189 0.000 1.288 171 G CA 0.237 45.354 45.100 0.028 0.000 0.901 171 G HN 0.660 nan 8.290 nan 0.000 0.516 172 G N 2.179 111.160 108.800 0.301 0.000 2.284 172 G HA2 -0.278 3.669 3.960 -0.022 0.000 0.247 172 G HA3 -0.278 3.669 3.960 -0.022 0.000 0.247 172 G C 0.347 175.506 174.900 0.431 0.000 1.012 172 G CA 0.456 45.878 45.100 0.536 0.000 0.618 172 G HN 0.813 nan 8.290 nan 0.000 0.521 173 D N 1.212 121.807 120.400 0.325 0.000 2.399 173 D HA 0.568 5.195 4.640 -0.022 0.000 0.241 173 D C 0.525 176.973 176.300 0.246 0.000 1.133 173 D CA 1.190 55.342 54.000 0.252 0.000 0.890 173 D CB 1.241 42.102 40.800 0.101 0.000 1.201 173 D HN 0.930 nan 8.370 nan 0.000 0.432 174 A N 2.483 125.433 122.820 0.218 0.000 2.335 174 A HA 0.463 4.770 4.320 -0.022 0.000 0.304 174 A C -1.077 176.566 177.584 0.097 0.000 1.118 174 A CA -0.747 51.359 52.037 0.114 0.000 0.757 174 A CB 0.718 19.899 19.000 0.303 0.000 1.188 174 A HN 0.481 nan 8.150 nan 0.000 0.460 175 H N 1.322 120.327 119.070 -0.108 0.000 2.469 175 H HA 0.635 5.177 4.556 -0.023 0.000 0.342 175 H C -1.338 173.702 175.328 -0.480 0.000 1.115 175 H CA -0.931 55.047 56.048 -0.117 0.000 1.204 175 H CB 1.000 30.869 29.762 0.178 0.000 1.492 175 H HN 0.506 nan 8.280 nan 0.000 0.499 176 F N 0.541 120.346 119.950 -0.241 0.000 2.495 176 F HA 0.134 4.648 4.527 -0.022 0.000 0.327 176 F C 0.782 176.236 175.800 -0.577 0.000 1.103 176 F CA -1.009 56.734 58.000 -0.428 0.000 0.949 176 F CB 1.202 39.728 39.000 -0.790 0.000 1.142 176 F HN 0.374 nan 8.300 nan 0.000 0.457 177 D N 2.173 122.097 120.400 -0.793 0.000 2.382 177 D HA 0.139 4.766 4.640 -0.022 0.000 0.259 177 D C 0.873 177.229 176.300 0.093 0.000 1.224 177 D CA 0.304 53.766 54.000 -0.897 0.000 0.894 177 D CB 1.496 41.804 40.800 -0.821 0.000 1.127 177 D HN 0.717 nan 8.370 nan 0.000 0.487 178 A N 4.271 127.180 122.820 0.148 0.000 2.209 178 A HA -0.102 4.205 4.320 -0.022 0.000 0.212 178 A C 1.487 179.162 177.584 0.150 0.000 1.158 178 A CA 0.762 52.975 52.037 0.294 0.000 0.742 178 A CB -0.068 19.077 19.000 0.241 0.000 0.790 178 A HN 0.681 nan 8.150 nan 0.000 0.472 179 E N 0.344 120.564 120.200 0.034 0.000 2.437 179 E HA 0.038 4.375 4.350 -0.022 0.000 0.189 179 E C -0.380 176.132 176.600 -0.148 0.000 1.054 179 E CA -0.186 56.197 56.400 -0.029 0.000 0.874 179 E CB 0.263 29.957 29.700 -0.010 0.000 1.011 179 E HN 0.495 nan 8.360 nan 0.000 0.474 180 E N 1.054 121.064 120.200 -0.316 0.000 2.283 180 E HA 0.071 4.408 4.350 -0.022 0.000 0.267 180 E C 0.298 176.575 176.600 -0.539 0.000 1.045 180 E CA -0.179 55.844 56.400 -0.628 0.000 0.884 180 E CB 1.083 29.912 29.700 -1.452 0.000 1.106 180 E HN -0.020 nan 8.360 nan 0.000 0.408 181 T N -1.234 113.100 114.554 -0.366 0.000 3.855 181 T HA 0.243 4.579 4.350 -0.022 0.000 0.306 181 T C -0.044 174.570 174.700 -0.142 0.000 1.575 181 T CA -0.735 61.252 62.100 -0.189 0.000 1.214 181 T CB -0.905 67.883 68.868 -0.132 0.000 1.262 181 T HN 0.244 nan 8.240 nan 0.000 0.883 182 W N 2.361 123.685 121.300 0.040 0.000 2.209 182 W HA 0.354 4.998 4.660 -0.026 0.000 0.344 182 W C 1.206 177.739 176.519 0.023 0.000 1.285 182 W CA -0.064 57.312 57.345 0.051 0.000 1.267 182 W CB 0.514 29.983 29.460 0.015 0.000 1.167 182 W HN 0.652 nan 8.180 nan 0.000 0.574 183 T N -1.360 113.409 114.554 0.359 0.000 2.816 183 T HA 0.318 4.655 4.350 -0.022 0.000 0.299 183 T C -0.216 174.609 174.700 0.208 0.000 1.230 183 T CA -1.006 61.210 62.100 0.193 0.000 1.007 183 T CB 1.276 70.204 68.868 0.099 0.000 1.289 183 T HN 0.628 nan 8.240 nan 0.000 0.508 184 N N -0.467 118.313 118.700 0.132 0.000 2.238 184 N HA 0.261 4.988 4.740 -0.022 0.000 0.235 184 N C 0.428 176.005 175.510 0.111 0.000 1.209 184 N CA -0.527 52.605 53.050 0.136 0.000 0.879 184 N CB 0.825 39.360 38.487 0.080 0.000 1.136 184 N HN 0.843 nan 8.380 nan 0.000 0.517 185 T N -3.885 110.709 114.554 0.068 0.000 2.804 185 T HA 0.261 4.598 4.350 -0.022 0.000 0.272 185 T C 0.898 175.454 174.700 -0.239 0.000 0.986 185 T CA -0.508 61.567 62.100 -0.042 0.000 0.999 185 T CB 1.300 70.112 68.868 -0.093 0.000 1.307 185 T HN -0.100 nan 8.240 nan 0.000 0.586 186 S N -0.512 114.772 115.700 -0.693 0.000 2.489 186 S HA 0.290 4.747 4.470 -0.022 0.000 0.228 186 S C 1.148 175.255 174.600 -0.822 0.000 0.995 186 S CA 0.243 57.368 58.200 -1.792 0.000 0.934 186 S CB -1.360 60.888 63.200 -1.586 0.000 0.771 186 S HN 1.036 nan 8.310 nan 0.000 0.522 187 A N 2.181 124.761 122.820 -0.401 0.000 2.507 187 A HA 0.285 4.592 4.320 -0.022 0.000 0.235 187 A C 0.163 177.626 177.584 -0.202 0.000 1.070 187 A CA -0.321 51.566 52.037 -0.251 0.000 0.768 187 A CB -0.003 18.889 19.000 -0.181 0.000 1.011 187 A HN 0.592 nan 8.150 nan 0.000 0.502 188 N N 0.541 119.050 118.700 -0.319 0.000 2.475 188 N HA 0.296 5.023 4.740 -0.022 0.000 0.267 188 N C -1.401 173.783 175.510 -0.543 0.000 1.169 188 N CA 0.810 53.455 53.050 -0.674 0.000 0.947 188 N CB 0.317 38.020 38.487 -1.308 0.000 1.061 188 N HN 0.523 nan 8.380 nan 0.000 0.466 189 Y N 0.091 120.290 120.300 -0.167 0.000 2.376 189 Y HA 0.204 4.746 4.550 -0.015 0.000 0.340 189 Y C 0.743 176.789 175.900 0.243 0.000 0.965 189 Y CA -1.011 57.008 58.100 -0.134 0.000 1.078 189 Y CB 1.198 39.338 38.460 -0.533 0.000 1.193 189 Y HN 0.415 nan 8.280 nan 0.000 0.452 190 N N 3.565 122.613 118.700 0.579 0.000 2.438 190 N HA -0.058 4.669 4.740 -0.022 0.000 0.267 190 N C 0.779 176.624 175.510 0.558 0.000 1.222 190 N CA 0.114 53.505 53.050 0.569 0.000 0.930 190 N CB 0.868 39.773 38.487 0.697 0.000 1.083 190 N HN 0.861 nan 8.380 nan 0.000 0.476 191 L N 6.780 128.269 121.223 0.443 0.000 2.083 191 L HA -0.079 4.248 4.340 -0.022 0.000 0.209 191 L C 1.840 178.738 176.870 0.047 0.000 1.083 191 L CA 1.611 56.533 54.840 0.137 0.000 0.752 191 L CB -0.984 41.012 42.059 -0.105 0.000 0.899 191 L HN 0.640 nan 8.230 nan 0.000 0.433 192 F N -0.059 119.895 119.950 0.008 0.000 2.065 192 F HA -0.254 4.259 4.527 -0.023 0.000 0.298 192 F C 1.974 177.740 175.800 -0.057 0.000 1.112 192 F CA 2.120 60.090 58.000 -0.050 0.000 1.212 192 F CB -0.570 38.422 39.000 -0.013 0.000 0.975 192 F HN 0.087 nan 8.300 nan 0.000 0.476 193 L N -0.549 120.519 121.223 -0.258 0.000 2.056 193 L HA -0.190 4.137 4.340 -0.022 0.000 0.207 193 L C 2.417 179.218 176.870 -0.115 0.000 1.078 193 L CA 1.101 55.706 54.840 -0.391 0.000 0.749 193 L CB -0.978 40.947 42.059 -0.223 0.000 0.901 193 L HN 0.053 nan 8.230 nan 0.000 0.433 194 V N 0.193 120.194 119.914 0.146 0.000 2.358 194 V HA -0.264 3.842 4.120 -0.022 0.000 0.246 194 V C 2.785 178.930 176.094 0.086 0.000 1.047 194 V CA 1.786 64.224 62.300 0.230 0.000 1.035 194 V CB -0.910 31.171 31.823 0.430 0.000 0.658 194 V HN 0.463 nan 8.190 nan 0.000 0.452 195 A N 0.165 122.934 122.820 -0.085 0.000 1.877 195 A HA -0.138 4.169 4.320 -0.022 0.000 0.216 195 A C 2.468 179.573 177.584 -0.799 0.000 1.186 195 A CA 2.168 53.908 52.037 -0.495 0.000 0.620 195 A CB -0.925 17.593 19.000 -0.804 0.000 0.822 195 A HN 0.575 nan 8.150 nan 0.000 0.443 196 A N -0.754 121.764 122.820 -0.504 0.000 1.892 196 A HA -0.267 4.039 4.320 -0.022 0.000 0.218 196 A C 2.030 179.697 177.584 0.139 0.000 1.188 196 A CA 2.404 54.307 52.037 -0.223 0.000 0.631 196 A CB -1.004 17.689 19.000 -0.512 0.000 0.822 196 A HN 0.822 nan 8.150 nan 0.000 0.447 197 H N -0.446 118.595 119.070 -0.048 0.000 2.270 197 H HA -0.102 4.441 4.556 -0.022 0.000 0.299 197 H C 2.037 177.351 175.328 -0.023 0.000 1.077 197 H CA 1.963 58.040 56.048 0.049 0.000 1.294 197 H CB 0.003 29.788 29.762 0.038 0.000 1.371 197 H HN 0.378 nan 8.280 nan 0.000 0.491 198 E N 0.048 120.246 120.200 -0.003 0.000 2.118 198 E HA -0.150 4.187 4.350 -0.022 0.000 0.195 198 E C 2.119 178.726 176.600 0.012 0.000 0.992 198 E CA 0.684 57.066 56.400 -0.031 0.000 0.804 198 E CB -0.395 29.201 29.700 -0.174 0.000 0.741 198 E HN 0.496 nan 8.360 nan 0.000 0.458 199 F N 0.746 120.646 119.950 -0.084 0.000 2.269 199 F HA -0.040 4.475 4.527 -0.021 0.000 0.301 199 F C 2.434 177.978 175.800 -0.427 0.000 1.082 199 F CA 0.890 58.772 58.000 -0.196 0.000 1.360 199 F CB -1.401 37.424 39.000 -0.291 0.000 1.041 199 F HN 0.059 nan 8.300 nan 0.000 0.512 200 G N -0.596 107.997 108.800 -0.345 0.000 2.446 200 G HA2 -0.251 3.696 3.960 -0.022 0.000 0.217 200 G HA3 -0.251 3.696 3.960 -0.022 0.000 0.217 200 G C 1.609 176.263 174.900 -0.411 0.000 1.168 200 G CA 0.983 45.628 45.100 -0.758 0.000 0.771 200 G HN 0.343 nan 8.290 nan 0.000 0.551 201 H N 0.705 119.670 119.070 -0.175 0.000 2.389 201 H HA 0.034 4.577 4.556 -0.022 0.000 0.299 201 H C 2.981 178.305 175.328 -0.007 0.000 1.081 201 H CA 1.271 57.250 56.048 -0.114 0.000 1.345 201 H CB -0.449 29.238 29.762 -0.125 0.000 1.393 201 H HN 0.278 nan 8.280 nan 0.000 0.520 202 S N 0.495 116.315 115.700 0.200 0.000 2.442 202 S HA -0.044 4.413 4.470 -0.022 0.000 0.236 202 S C 2.138 176.985 174.600 0.411 0.000 1.007 202 S CA 0.608 58.997 58.200 0.314 0.000 0.965 202 S CB -0.070 63.352 63.200 0.369 0.000 0.773 202 S HN 0.297 nan 8.310 nan 0.000 0.504 203 L N -0.166 121.192 121.223 0.226 0.000 2.585 203 L HA 0.285 4.612 4.340 -0.022 0.000 0.226 203 L C 1.651 178.690 176.870 0.281 0.000 1.113 203 L CA 0.451 55.497 54.840 0.342 0.000 0.876 203 L CB -0.049 42.058 42.059 0.079 0.000 1.072 203 L HN 0.486 nan 8.230 nan 0.000 0.468 204 G N 0.152 109.015 108.800 0.104 0.000 2.192 204 G HA2 -0.189 3.757 3.960 -0.022 0.000 0.193 204 G HA3 -0.189 3.757 3.960 -0.022 0.000 0.193 204 G C 0.083 174.978 174.900 -0.008 0.000 0.999 204 G CA -0.580 44.534 45.100 0.024 0.000 0.659 204 G HN 0.108 nan 8.290 nan 0.000 0.503 205 L N 1.064 122.269 121.223 -0.031 0.000 2.371 205 L HA 0.690 5.017 4.340 -0.022 0.000 0.272 205 L C 1.057 177.955 176.870 0.046 0.000 1.124 205 L CA -0.045 54.775 54.840 -0.035 0.000 0.816 205 L CB 1.372 43.364 42.059 -0.112 0.000 1.129 205 L HN 0.346 nan 8.230 nan 0.000 0.448 206 A N 2.269 125.116 122.820 0.045 0.000 2.326 206 A HA 0.453 4.760 4.320 -0.022 0.000 0.303 206 A C -0.407 177.254 177.584 0.129 0.000 1.164 206 A CA -0.482 51.588 52.037 0.056 0.000 0.929 206 A CB 0.279 19.285 19.000 0.010 0.000 1.363 206 A HN 0.782 nan 8.150 nan 0.000 0.498 207 H N -0.560 118.606 119.070 0.160 0.000 2.679 207 H HA 0.388 4.931 4.556 -0.022 0.000 0.369 207 H C 0.207 175.598 175.328 0.105 0.000 1.178 207 H CA 0.563 56.695 56.048 0.139 0.000 1.419 207 H CB 0.867 30.693 29.762 0.107 0.000 1.458 207 H HN 0.552 nan 8.280 nan 0.000 0.605 208 S N 0.067 115.930 115.700 0.272 0.000 2.568 208 S HA 0.138 4.595 4.470 -0.022 0.000 0.302 208 S C 0.840 175.583 174.600 0.239 0.000 1.082 208 S CA -0.460 57.869 58.200 0.215 0.000 1.009 208 S CB 1.108 64.434 63.200 0.211 0.000 1.069 208 S HN 0.724 nan 8.310 nan 0.000 0.500 209 S N 1.797 117.624 115.700 0.212 0.000 2.575 209 S HA 0.133 4.589 4.470 -0.022 0.000 0.215 209 S C 0.155 174.934 174.600 0.299 0.000 0.966 209 S CA -0.205 58.150 58.200 0.258 0.000 0.911 209 S CB -0.168 63.127 63.200 0.157 0.000 0.780 209 S HN 0.708 nan 8.310 nan 0.000 0.514 210 D N 3.694 124.233 120.400 0.232 0.000 2.352 210 D HA 0.200 4.826 4.640 -0.022 0.000 0.245 210 D C -1.287 174.991 176.300 -0.037 0.000 1.224 210 D CA -1.988 52.068 54.000 0.092 0.000 0.879 210 D CB 1.695 42.538 40.800 0.072 0.000 1.057 210 D HN 0.124 nan 8.370 nan 0.000 0.491 211 P HA -0.111 nan 4.420 nan 0.000 0.220 211 P C 1.021 178.091 177.300 -0.384 0.000 1.144 211 P CA 0.721 63.340 63.100 -0.802 0.000 0.800 211 P CB 0.260 31.610 31.700 -0.582 0.000 0.772 212 G N -0.934 107.761 108.800 -0.176 0.000 3.233 212 G HA2 0.355 4.302 3.960 -0.022 0.000 0.227 212 G HA3 0.355 4.302 3.960 -0.022 0.000 0.227 212 G C 0.504 175.388 174.900 -0.027 0.000 1.175 212 G CA 0.164 45.210 45.100 -0.091 0.000 0.781 212 G HN 0.472 nan 8.290 nan 0.000 0.542 213 A N -0.095 122.737 122.820 0.020 0.000 2.303 213 A HA 0.605 4.912 4.320 -0.022 0.000 0.317 213 A C 1.095 178.769 177.584 0.151 0.000 1.149 213 A CA -0.642 51.451 52.037 0.094 0.000 0.822 213 A CB 1.143 20.234 19.000 0.152 0.000 1.131 213 A HN 0.264 nan 8.150 nan 0.000 0.493 214 L N 1.945 123.254 121.223 0.142 0.000 2.141 214 L HA -0.025 4.301 4.340 -0.022 0.000 0.209 214 L C 1.473 178.560 176.870 0.362 0.000 1.094 214 L CA 1.840 56.794 54.840 0.190 0.000 0.763 214 L CB -0.363 41.753 42.059 0.095 0.000 0.908 214 L HN 0.644 nan 8.230 nan 0.000 0.437 215 M N -0.686 119.100 119.600 0.310 0.000 2.608 215 M HA 0.065 4.532 4.480 -0.022 0.000 0.224 215 M C -0.189 176.353 176.300 0.402 0.000 1.204 215 M CA -0.370 55.119 55.300 0.315 0.000 0.984 215 M CB -1.725 30.987 32.600 0.187 0.000 1.691 215 M HN 0.155 nan 8.290 nan 0.000 0.469 216 Y N 2.250 122.670 120.300 0.200 0.000 2.480 216 Y HA 0.129 4.665 4.550 -0.022 0.000 0.338 216 Y C -1.437 174.427 175.900 -0.059 0.000 1.220 216 Y CA -1.368 56.769 58.100 0.061 0.000 1.430 216 Y CB 0.519 38.989 38.460 0.018 0.000 1.311 216 Y HN 0.078 nan 8.280 nan 0.000 0.575 217 P HA -0.105 nan 4.420 nan 0.000 0.221 217 P C -0.907 176.082 177.300 -0.519 0.000 1.145 217 P CA 1.542 64.058 63.100 -0.972 0.000 0.795 217 P CB 0.218 31.402 31.700 -0.860 0.000 0.775 218 N N -1.663 116.817 118.700 -0.366 0.000 2.321 218 N HA 0.202 4.929 4.740 -0.022 0.000 0.299 218 N C -0.957 174.626 175.510 0.121 0.000 1.048 218 N CA -0.861 52.170 53.050 -0.031 0.000 0.836 218 N CB 1.088 39.624 38.487 0.081 0.000 1.269 218 N HN -0.100 nan 8.380 nan 0.000 0.486 219 Y N 2.329 122.613 120.300 -0.025 0.000 2.480 219 Y HA 0.362 4.896 4.550 -0.026 0.000 0.338 219 Y C -0.596 175.359 175.900 0.091 0.000 1.220 219 Y CA -0.374 57.736 58.100 0.015 0.000 1.430 219 Y CB 0.559 39.046 38.460 0.046 0.000 1.311 219 Y HN 0.533 nan 8.280 nan 0.000 0.575 220 A N 7.126 129.629 122.820 -0.527 0.000 2.522 220 A HA 0.306 4.613 4.320 -0.022 0.000 0.290 220 A C -1.407 175.840 177.584 -0.562 0.000 1.047 220 A CA -0.735 51.112 52.037 -0.317 0.000 0.935 220 A CB -0.527 18.412 19.000 -0.102 0.000 1.451 220 A HN 0.783 nan 8.150 nan 0.000 0.398 221 F N 3.311 122.907 119.950 -0.590 0.000 2.628 221 F HA 0.417 4.939 4.527 -0.007 0.000 0.362 221 F C 0.515 176.174 175.800 -0.236 0.000 1.148 221 F CA 1.197 58.962 58.000 -0.392 0.000 1.352 221 F CB 0.575 39.512 39.000 -0.105 0.000 1.081 221 F HN 0.573 nan 8.300 nan 0.000 0.605 222 R N 3.439 123.087 120.500 -1.420 0.000 2.673 222 R HA 0.179 4.506 4.340 -0.022 0.000 0.281 222 R C -1.053 174.591 176.300 -1.093 0.000 0.991 222 R CA -1.088 54.516 56.100 -0.827 0.000 0.896 222 R CB 1.392 31.401 30.300 -0.485 0.000 1.201 222 R HN 0.561 nan 8.270 nan 0.000 0.457 223 E N 2.100 122.163 120.200 -0.228 0.000 2.905 223 E HA -0.073 4.263 4.350 -0.022 0.000 0.240 223 E C 0.756 177.356 176.600 0.001 0.000 0.990 223 E CA 0.609 57.050 56.400 0.067 0.000 0.954 223 E CB 0.047 29.832 29.700 0.141 0.000 0.908 223 E HN 0.631 nan 8.360 nan 0.000 0.532 224 T N -1.072 113.505 114.554 0.038 0.000 3.148 224 T HA -0.066 4.271 4.350 -0.022 0.000 0.253 224 T C 1.557 176.288 174.700 0.051 0.000 1.134 224 T CA 0.495 62.620 62.100 0.041 0.000 1.051 224 T CB 0.098 69.024 68.868 0.097 0.000 0.959 224 T HN 0.305 nan 8.240 nan 0.000 0.525 225 S N 3.682 119.439 115.700 0.094 0.000 2.436 225 S HA -0.110 4.347 4.470 -0.022 0.000 0.208 225 S C 1.580 176.208 174.600 0.046 0.000 1.063 225 S CA 0.688 58.918 58.200 0.049 0.000 1.120 225 S CB -0.769 62.467 63.200 0.060 0.000 1.053 225 S HN 0.487 nan 8.310 nan 0.000 0.407 226 N N 0.754 119.492 118.700 0.064 0.000 2.362 226 N HA 0.153 4.880 4.740 -0.022 0.000 0.211 226 N C -0.529 175.018 175.510 0.061 0.000 1.170 226 N CA -0.064 53.012 53.050 0.042 0.000 0.828 226 N CB -0.520 37.979 38.487 0.020 0.000 1.034 226 N HN 0.518 nan 8.380 nan 0.000 0.475 227 Y N 2.718 123.012 120.300 -0.010 0.000 2.811 227 Y HA -0.071 4.465 4.550 -0.023 0.000 0.334 227 Y C 0.809 176.720 175.900 0.018 0.000 1.247 227 Y CA -0.164 57.940 58.100 0.008 0.000 1.526 227 Y CB 0.376 38.881 38.460 0.075 0.000 1.284 227 Y HN 0.048 nan 8.280 nan 0.000 0.586 228 S N 5.431 120.767 115.700 -0.606 0.000 2.595 228 S HA 0.473 4.930 4.470 -0.022 0.000 0.281 228 S C -1.254 172.965 174.600 -0.636 0.000 1.117 228 S CA -1.256 56.699 58.200 -0.409 0.000 0.873 228 S CB 1.586 64.641 63.200 -0.243 0.000 1.108 228 S HN 0.710 nan 8.310 nan 0.000 0.477 229 L N 2.340 123.332 121.223 -0.385 0.000 2.534 229 L HA 0.355 4.682 4.340 -0.022 0.000 0.271 229 L C -2.435 174.248 176.870 -0.311 0.000 1.178 229 L CA -1.004 53.602 54.840 -0.391 0.000 0.907 229 L CB -0.454 41.386 42.059 -0.363 0.000 1.164 229 L HN 0.497 nan 8.230 nan 0.000 0.482 230 P HA 0.025 nan 4.420 nan 0.000 0.267 230 P C -0.010 177.233 177.300 -0.094 0.000 1.200 230 P CA -0.145 62.852 63.100 -0.171 0.000 0.772 230 P CB 0.583 32.220 31.700 -0.105 0.000 0.855 231 Q N 1.826 121.588 119.800 -0.063 0.000 2.135 231 Q HA -0.241 4.086 4.340 -0.022 0.000 0.204 231 Q C 1.513 177.521 176.000 0.013 0.000 0.981 231 Q CA 2.045 57.834 55.803 -0.023 0.000 0.856 231 Q CB -0.888 27.839 28.738 -0.019 0.000 0.902 231 Q HN 0.504 nan 8.270 nan 0.000 0.425 232 D N -0.673 119.740 120.400 0.021 0.000 2.178 232 D HA -0.154 4.473 4.640 -0.022 0.000 0.201 232 D C 0.947 177.305 176.300 0.095 0.000 0.980 232 D CA 1.439 55.473 54.000 0.057 0.000 0.842 232 D CB 0.024 40.862 40.800 0.065 0.000 0.948 232 D HN 0.320 nan 8.370 nan 0.000 0.472 233 D N -0.241 120.215 120.400 0.093 0.000 2.194 233 D HA -0.058 4.569 4.640 -0.022 0.000 0.204 233 D C 2.241 178.670 176.300 0.215 0.000 0.964 233 D CA 0.359 54.469 54.000 0.184 0.000 0.846 233 D CB 0.116 40.967 40.800 0.085 0.000 0.962 233 D HN 0.390 nan 8.370 nan 0.000 0.490 234 I N 1.614 122.244 120.570 0.100 0.000 2.179 234 I HA -0.242 3.915 4.170 -0.022 0.000 0.242 234 I C 1.879 178.078 176.117 0.136 0.000 1.088 234 I CA 1.077 62.444 61.300 0.112 0.000 1.357 234 I CB -0.107 37.919 38.000 0.044 0.000 1.051 234 I HN -0.168 nan 8.210 nan 0.000 0.409 235 D N 0.981 121.443 120.400 0.103 0.000 2.123 235 D HA -0.147 4.479 4.640 -0.022 0.000 0.196 235 D C 2.157 178.522 176.300 0.109 0.000 0.992 235 D CA 1.620 55.675 54.000 0.091 0.000 0.833 235 D CB -0.684 40.157 40.800 0.068 0.000 0.954 235 D HN 0.395 nan 8.370 nan 0.000 0.455 236 G N 1.135 110.018 108.800 0.139 0.000 2.433 236 G HA2 -0.215 3.732 3.960 -0.022 0.000 0.216 236 G HA3 -0.215 3.732 3.960 -0.022 0.000 0.216 236 G C 1.559 176.551 174.900 0.153 0.000 1.186 236 G CA 0.203 45.384 45.100 0.135 0.000 0.779 236 G HN 0.193 nan 8.290 nan 0.000 0.543 237 I N 0.556 121.283 120.570 0.261 0.000 2.226 237 I HA -0.090 4.066 4.170 -0.022 0.000 0.245 237 I C 2.615 178.887 176.117 0.258 0.000 1.100 237 I CA 1.265 62.753 61.300 0.315 0.000 1.374 237 I CB -0.570 37.745 38.000 0.525 0.000 1.057 237 I HN 0.190 nan 8.210 nan 0.000 0.413 238 Q N 0.583 120.504 119.800 0.202 0.000 2.084 238 Q HA -0.140 4.187 4.340 -0.022 0.000 0.202 238 Q C 2.234 178.289 176.000 0.092 0.000 0.978 238 Q CA 1.845 57.738 55.803 0.149 0.000 0.844 238 Q CB -0.351 28.456 28.738 0.114 0.000 0.898 238 Q HN 0.604 nan 8.270 nan 0.000 0.426 239 A N 0.349 123.208 122.820 0.064 0.000 2.076 239 A HA -0.143 4.163 4.320 -0.022 0.000 0.220 239 A C 1.976 179.535 177.584 -0.043 0.000 1.160 239 A CA 1.085 53.132 52.037 0.016 0.000 0.653 239 A CB -0.408 18.602 19.000 0.017 0.000 0.801 239 A HN 0.325 nan 8.150 nan 0.000 0.455 240 I N -3.566 116.949 120.570 -0.091 0.000 2.810 240 I HA -0.021 4.136 4.170 -0.022 0.000 0.262 240 I C 1.386 177.242 176.117 -0.435 0.000 1.131 240 I CA 0.860 61.960 61.300 -0.333 0.000 1.453 240 I CB 0.155 37.828 38.000 -0.546 0.000 1.161 240 I HN 0.357 nan 8.210 nan 0.000 0.444 241 Y N 0.713 121.050 120.300 0.062 0.000 2.527 241 Y HA 0.483 5.019 4.550 -0.022 0.000 0.247 241 Y C 1.142 177.074 175.900 0.053 0.000 1.138 241 Y CA -0.000 58.136 58.100 0.060 0.000 1.228 241 Y CB 0.258 38.762 38.460 0.074 0.000 1.252 241 Y HN 0.147 nan 8.280 nan 0.000 0.531 242 G N 0.000 108.903 108.800 0.172 0.000 5.446 242 G HA2 0.000 3.947 3.960 -0.022 0.000 0.244 242 G HA3 0.000 3.947 3.960 -0.022 0.000 0.244 242 G CA 0.000 45.175 45.100 0.125 0.000 0.502 242 G HN 0.000 nan 8.290 nan 0.000 0.925