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 3mh9_1_C DATA FIRST_RESID 34 DATA SEQUENCE SGGPLPDAKP LVEEATAQTK ALKSAHMVLT VNGKIPGLSL KTLSGDLTTN DATA SEQUENCE PTAATGNWKL TLGGSDIDAD FVVFDGILYA TLTPNQWSDF GPAADIYDPA DATA SEQUENCE QVLNPDTGLA NVLANFADAK AEGRDTINGQ NTIRISGKVS AQAVNQIAPP DATA SEQUENCE FNATQPVPAT VWIQETGDHQ LAQAQLDRGS GNSVQMTLSK WGEKVQVTKP DATA SEQUENCE PVSKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 34 S HA 0.000 nan 4.470 nan 0.000 0.327 34 S C 0.000 174.618 174.600 0.030 0.000 1.055 34 S CA 0.000 58.220 58.200 0.033 0.000 1.107 34 S CB 0.000 63.226 63.200 0.044 0.000 0.593 35 G N 3.648 112.464 108.800 0.025 0.000 2.545 35 G HA2 0.143 4.105 3.960 0.003 0.000 0.240 35 G HA3 0.143 4.105 3.960 0.003 0.000 0.240 35 G C 0.596 175.508 174.900 0.019 0.000 1.172 35 G CA 0.063 45.177 45.100 0.023 0.000 0.949 35 G HN 1.792 nan 8.290 nan 0.000 0.574 36 G N 1.127 109.938 108.800 0.018 0.000 2.531 36 G HA2 0.733 4.695 3.960 0.003 0.000 0.281 36 G HA3 0.733 4.695 3.960 0.003 0.000 0.281 36 G C -1.687 173.221 174.900 0.014 0.000 1.382 36 G CA 0.190 45.299 45.100 0.015 0.000 1.045 36 G HN 0.845 nan 8.290 nan 0.000 0.533 37 P HA 0.160 nan 4.420 nan 0.000 0.269 37 P C -0.323 176.981 177.300 0.007 0.000 1.215 37 P CA -0.086 63.019 63.100 0.007 0.000 0.780 37 P CB 0.766 32.468 31.700 0.005 0.000 0.898 38 L N 3.057 124.282 121.223 0.004 0.000 2.395 38 L HA 0.326 4.668 4.340 0.003 0.000 0.269 38 L C -1.348 175.518 176.870 -0.006 0.000 1.133 38 L CA -1.839 53.001 54.840 0.000 0.000 0.812 38 L CB -0.074 41.983 42.059 -0.004 0.000 1.125 38 L HN 0.365 nan 8.230 nan 0.000 0.452 39 P HA 0.147 nan 4.420 nan 0.000 0.276 39 P C -1.194 176.088 177.300 -0.029 0.000 1.252 39 P CA -0.656 62.430 63.100 -0.023 0.000 0.802 39 P CB 0.583 32.262 31.700 -0.035 0.000 1.035 40 D N 0.184 120.566 120.400 -0.031 0.000 2.488 40 D HA 0.109 4.750 4.640 0.003 0.000 0.238 40 D C 1.303 177.579 176.300 -0.040 0.000 1.138 40 D CA 0.133 54.115 54.000 -0.030 0.000 0.873 40 D CB 0.778 41.562 40.800 -0.027 0.000 1.183 40 D HN 0.367 nan 8.370 nan 0.000 0.458 41 A N 3.875 126.679 122.820 -0.027 0.000 1.968 41 A HA -0.170 4.152 4.320 0.003 0.000 0.217 41 A C 1.887 179.458 177.584 -0.021 0.000 1.169 41 A CA 0.985 53.008 52.037 -0.023 0.000 0.638 41 A CB -0.126 18.881 19.000 0.011 0.000 0.812 41 A HN 0.461 nan 8.150 nan 0.000 0.446 42 K N -0.469 119.924 120.400 -0.011 0.000 2.026 42 K HA -0.117 4.205 4.320 0.003 0.000 0.208 42 K C -0.642 175.942 176.600 -0.027 0.000 1.048 42 K CA 1.693 57.978 56.287 -0.003 0.000 0.929 42 K CB -1.336 31.164 32.500 -0.001 0.000 0.713 42 K HN 0.347 nan 8.250 nan 0.000 0.439 43 P HA -0.106 nan 4.420 nan 0.000 0.217 43 P C 1.525 178.756 177.300 -0.115 0.000 1.150 43 P CA 1.044 64.102 63.100 -0.069 0.000 0.832 43 P CB -0.003 31.651 31.700 -0.076 0.000 0.787 44 L N -1.193 119.938 121.223 -0.154 0.000 2.046 44 L HA -0.139 4.203 4.340 0.003 0.000 0.208 44 L C 2.326 179.117 176.870 -0.132 0.000 1.077 44 L CA 1.304 56.013 54.840 -0.218 0.000 0.747 44 L CB -0.922 41.013 42.059 -0.207 0.000 0.896 44 L HN -0.131 nan 8.230 nan 0.000 0.432 45 V N -0.242 119.620 119.914 -0.087 0.000 2.427 45 V HA -0.251 3.871 4.120 0.003 0.000 0.248 45 V C 2.327 178.395 176.094 -0.042 0.000 1.051 45 V CA 1.682 63.940 62.300 -0.071 0.000 1.048 45 V CB -0.459 31.358 31.823 -0.009 0.000 0.666 45 V HN 0.468 nan 8.190 nan 0.000 0.456 46 E N -0.008 120.174 120.200 -0.030 0.000 2.051 46 E HA -0.248 4.104 4.350 0.003 0.000 0.192 46 E C 2.231 178.818 176.600 -0.021 0.000 0.991 46 E CA 1.465 57.855 56.400 -0.017 0.000 0.799 46 E CB -0.141 29.551 29.700 -0.013 0.000 0.748 46 E HN 0.681 nan 8.360 nan 0.000 0.449 47 E N 0.768 120.946 120.200 -0.036 0.000 2.051 47 E HA -0.179 4.173 4.350 0.003 0.000 0.192 47 E C 2.059 178.658 176.600 -0.001 0.000 0.991 47 E CA 1.077 57.471 56.400 -0.010 0.000 0.799 47 E CB -0.126 29.566 29.700 -0.014 0.000 0.748 47 E HN 0.231 nan 8.360 nan 0.000 0.449 48 A N 0.594 123.401 122.820 -0.022 0.000 1.972 48 A HA -0.179 4.143 4.320 0.003 0.000 0.219 48 A C 2.319 179.890 177.584 -0.022 0.000 1.169 48 A CA 1.803 53.824 52.037 -0.027 0.000 0.635 48 A CB -0.807 18.165 19.000 -0.047 0.000 0.810 48 A HN 0.190 nan 8.150 nan 0.000 0.446 49 T N 0.337 114.880 114.554 -0.019 0.000 2.708 49 T HA -0.056 4.295 4.350 0.003 0.000 0.266 49 T C 2.257 176.959 174.700 0.004 0.000 1.037 49 T CA 1.706 63.803 62.100 -0.004 0.000 1.146 49 T CB -0.474 68.395 68.868 0.002 0.000 0.865 49 T HN 0.605 nan 8.240 nan 0.000 0.435 50 A N 1.405 124.226 122.820 0.002 0.000 1.902 50 A HA -0.145 4.177 4.320 0.003 0.000 0.217 50 A C 2.385 179.971 177.584 0.004 0.000 1.181 50 A CA 1.210 53.250 52.037 0.005 0.000 0.623 50 A CB -0.516 18.487 19.000 0.005 0.000 0.818 50 A HN 0.353 nan 8.150 nan 0.000 0.443 51 Q N -0.589 119.206 119.800 -0.007 0.000 2.119 51 Q HA -0.112 4.230 4.340 0.003 0.000 0.201 51 Q C 2.136 178.138 176.000 0.004 0.000 0.972 51 Q CA 2.000 57.790 55.803 -0.020 0.000 0.847 51 Q CB -0.818 27.880 28.738 -0.068 0.000 0.903 51 Q HN 0.682 nan 8.270 nan 0.000 0.433 52 T N 1.374 115.938 114.554 0.016 0.000 2.904 52 T HA -0.039 4.313 4.350 0.003 0.000 0.267 52 T C 1.686 176.418 174.700 0.053 0.000 1.059 52 T CA 0.619 62.751 62.100 0.052 0.000 1.137 52 T CB 0.101 69.002 68.868 0.055 0.000 0.879 52 T HN 0.118 nan 8.240 nan 0.000 0.467 53 K N 1.836 122.257 120.400 0.035 0.000 2.152 53 K HA 0.062 4.384 4.320 0.003 0.000 0.206 53 K C 2.187 178.809 176.600 0.036 0.000 1.048 53 K CA 1.200 57.507 56.287 0.033 0.000 0.933 53 K CB -0.431 32.083 32.500 0.023 0.000 0.721 53 K HN 0.390 nan 8.250 nan 0.000 0.447 54 A N 0.682 123.523 122.820 0.036 0.000 2.275 54 A HA 0.076 4.398 4.320 0.003 0.000 0.212 54 A C 0.680 178.296 177.584 0.054 0.000 1.201 54 A CA -0.322 51.737 52.037 0.037 0.000 0.843 54 A CB -0.029 18.986 19.000 0.026 0.000 0.873 54 A HN 0.148 nan 8.150 nan 0.000 0.492 55 L N 0.368 121.635 121.223 0.074 0.000 2.418 55 L HA 0.229 4.571 4.340 0.003 0.000 0.274 55 L C 1.223 178.151 176.870 0.097 0.000 1.135 55 L CA 0.396 55.303 54.840 0.111 0.000 0.870 55 L CB 0.546 42.702 42.059 0.162 0.000 1.154 55 L HN 0.313 nan 8.230 nan 0.000 0.462 56 K N 2.157 122.613 120.400 0.093 0.000 2.276 56 K HA 0.166 4.488 4.320 0.003 0.000 0.198 56 K C -0.041 176.605 176.600 0.078 0.000 1.052 56 K CA 0.733 57.065 56.287 0.074 0.000 0.984 56 K CB 0.359 32.896 32.500 0.062 0.000 0.836 56 K HN 0.783 nan 8.250 nan 0.000 0.490 57 S N -0.867 114.888 115.700 0.091 0.000 2.579 57 S HA 0.815 5.287 4.470 0.003 0.000 0.272 57 S C -1.190 173.452 174.600 0.071 0.000 1.141 57 S CA -0.653 57.592 58.200 0.076 0.000 0.843 57 S CB 2.188 65.427 63.200 0.065 0.000 1.122 57 S HN 0.245 nan 8.310 nan 0.000 0.468 58 A N 0.942 123.779 122.820 0.027 0.000 2.597 58 A HA 0.638 4.960 4.320 0.003 0.000 0.292 58 A C -1.508 176.051 177.584 -0.042 0.000 1.057 58 A CA -0.709 51.294 52.037 -0.056 0.000 0.674 58 A CB 0.716 19.654 19.000 -0.104 0.000 1.278 58 A HN 1.031 nan 8.150 nan 0.000 0.416 59 H N 1.443 120.396 119.070 -0.195 0.000 2.548 59 H HA 0.688 5.246 4.556 0.004 0.000 0.331 59 H C -0.862 174.380 175.328 -0.144 0.000 1.093 59 H CA 0.209 56.170 56.048 -0.145 0.000 1.367 59 H CB 0.625 30.288 29.762 -0.165 0.000 1.455 59 H HN 0.606 nan 8.280 nan 0.000 0.519 60 M N 4.635 123.954 119.600 -0.469 0.000 2.457 60 M HA 0.282 4.764 4.480 0.003 0.000 0.300 60 M C -1.147 175.002 176.300 -0.251 0.000 1.141 60 M CA -1.093 54.061 55.300 -0.243 0.000 0.901 60 M CB 2.726 35.261 32.600 -0.108 0.000 1.687 60 M HN 0.175 nan 8.290 nan 0.000 0.449 61 V N 3.744 123.597 119.914 -0.102 0.000 2.407 61 V HA 0.464 4.586 4.120 0.003 0.000 0.291 61 V C -1.057 175.024 176.094 -0.022 0.000 1.018 61 V CA -0.693 61.581 62.300 -0.044 0.000 0.842 61 V CB 1.850 33.671 31.823 -0.003 0.000 0.996 61 V HN 0.653 nan 8.190 nan 0.000 0.426 62 L N 5.828 127.047 121.223 -0.006 0.000 2.317 62 L HA 0.931 5.273 4.340 0.003 0.000 0.281 62 L C 0.178 177.048 176.870 -0.000 0.000 1.024 62 L CA 0.410 55.246 54.840 -0.006 0.000 0.810 62 L CB 2.006 44.056 42.059 -0.016 0.000 1.240 62 L HN 0.858 nan 8.230 nan 0.000 0.427 63 T N 1.890 116.443 114.554 -0.002 0.000 2.916 63 T HA 0.713 5.065 4.350 0.003 0.000 0.298 63 T C -0.979 173.723 174.700 0.003 0.000 1.031 63 T CA -0.724 61.376 62.100 0.000 0.000 0.993 63 T CB 1.345 70.212 68.868 -0.001 0.000 1.045 63 T HN 0.349 nan 8.240 nan 0.000 0.454 64 V N 3.768 123.679 119.914 -0.005 0.000 2.384 64 V HA 0.434 4.556 4.120 0.003 0.000 0.287 64 V C 0.080 176.174 176.094 -0.001 0.000 1.020 64 V CA -0.935 61.363 62.300 -0.004 0.000 0.850 64 V CB 1.250 33.056 31.823 -0.028 0.000 0.987 64 V HN 0.913 nan 8.190 nan 0.000 0.436 65 N N 3.681 122.388 118.700 0.012 0.000 2.455 65 N HA 0.503 5.245 4.740 0.003 0.000 0.280 65 N C 0.751 176.260 175.510 -0.002 0.000 1.055 65 N CA 0.642 53.699 53.050 0.010 0.000 0.961 65 N CB 1.995 40.498 38.487 0.027 0.000 1.121 65 N HN 0.989 nan 8.380 nan 0.000 0.476 66 G N 2.069 110.864 108.800 -0.009 0.000 2.556 66 G HA2 -0.300 3.662 3.960 0.003 0.000 0.283 66 G HA3 -0.300 3.662 3.960 0.003 0.000 0.283 66 G C -0.353 174.526 174.900 -0.035 0.000 1.177 66 G CA 0.430 45.518 45.100 -0.020 0.000 0.978 66 G HN 0.629 nan 8.290 nan 0.000 0.554 67 K N -0.079 120.291 120.400 -0.050 0.000 2.468 67 K HA 0.751 5.073 4.320 0.003 0.000 0.252 67 K C -0.972 175.569 176.600 -0.099 0.000 0.932 67 K CA -0.709 55.538 56.287 -0.067 0.000 0.794 67 K CB 1.267 33.730 32.500 -0.061 0.000 1.241 67 K HN 0.617 nan 8.250 nan 0.000 0.428 68 I N 6.029 126.531 120.570 -0.112 0.000 2.420 68 I HA 0.319 4.491 4.170 0.003 0.000 0.282 68 I C -2.117 173.919 176.117 -0.134 0.000 1.019 68 I CA -2.402 58.800 61.300 -0.164 0.000 1.130 68 I CB 1.840 39.736 38.000 -0.173 0.000 1.262 68 I HN 0.431 nan 8.210 nan 0.000 0.454 69 P HA -0.020 nan 4.420 nan 0.000 0.260 69 P C 0.888 178.136 177.300 -0.088 0.000 1.172 69 P CA 0.977 64.018 63.100 -0.097 0.000 0.760 69 P CB 0.456 32.101 31.700 -0.093 0.000 0.773 70 G N 1.483 110.239 108.800 -0.075 0.000 2.157 70 G HA2 -0.195 3.767 3.960 0.003 0.000 0.239 70 G HA3 -0.195 3.767 3.960 0.003 0.000 0.239 70 G C -0.522 174.329 174.900 -0.082 0.000 0.982 70 G CA -0.274 44.786 45.100 -0.066 0.000 0.650 70 G HN 0.580 nan 8.290 nan 0.000 0.527 71 L N 1.187 122.352 121.223 -0.097 0.000 2.439 71 L HA 0.759 5.101 4.340 0.003 0.000 0.270 71 L C 1.057 177.852 176.870 -0.124 0.000 0.972 71 L CA 0.283 55.052 54.840 -0.120 0.000 0.836 71 L CB 1.965 43.958 42.059 -0.111 0.000 1.255 71 L HN 0.457 nan 8.230 nan 0.000 0.404 72 S N 3.568 119.175 115.700 -0.155 0.000 2.524 72 S HA 0.208 4.680 4.470 0.003 0.000 0.215 72 S C 0.454 174.952 174.600 -0.171 0.000 0.986 72 S CA -0.237 57.873 58.200 -0.149 0.000 0.911 72 S CB -0.072 63.034 63.200 -0.158 0.000 0.805 72 S HN 0.406 nan 8.310 nan 0.000 0.501 73 L N 2.701 123.801 121.223 -0.204 0.000 2.455 73 L HA 0.339 4.681 4.340 0.003 0.000 0.272 73 L C 0.920 177.720 176.870 -0.117 0.000 1.174 73 L CA 0.568 55.284 54.840 -0.206 0.000 0.869 73 L CB 0.539 42.455 42.059 -0.237 0.000 1.130 73 L HN 0.078 nan 8.230 nan 0.000 0.474 74 K N 1.715 122.069 120.400 -0.077 0.000 2.240 74 K HA 0.203 4.525 4.320 0.003 0.000 0.202 74 K C -0.003 176.590 176.600 -0.012 0.000 1.053 74 K CA 0.979 57.245 56.287 -0.035 0.000 0.973 74 K CB 0.417 32.907 32.500 -0.016 0.000 0.924 74 K HN 0.817 nan 8.250 nan 0.000 0.477 75 T N -1.157 113.406 114.554 0.016 0.000 2.868 75 T HA 0.649 5.001 4.350 0.003 0.000 0.306 75 T C -1.252 173.507 174.700 0.099 0.000 1.224 75 T CA -0.905 61.221 62.100 0.043 0.000 1.012 75 T CB 1.894 70.793 68.868 0.052 0.000 1.221 75 T HN 0.077 nan 8.240 nan 0.000 0.499 76 L N 1.402 122.686 121.223 0.101 0.000 2.505 76 L HA 0.761 5.103 4.340 0.003 0.000 0.259 76 L C -1.246 175.703 176.870 0.132 0.000 0.952 76 L CA -0.371 54.578 54.840 0.181 0.000 0.840 76 L CB 2.109 44.257 42.059 0.149 0.000 1.358 76 L HN 1.209 nan 8.230 nan 0.000 0.409 77 S N 2.419 118.221 115.700 0.170 0.000 2.549 77 S HA 1.049 5.521 4.470 0.003 0.000 0.280 77 S C -0.578 174.049 174.600 0.044 0.000 1.109 77 S CA -0.036 58.192 58.200 0.047 0.000 0.905 77 S CB 2.134 65.367 63.200 0.054 0.000 1.081 77 S HN 1.281 nan 8.310 nan 0.000 0.477 78 G N 0.768 109.455 108.800 -0.189 0.000 2.320 78 G HA2 0.457 4.419 3.960 0.003 0.000 0.296 78 G HA3 0.457 4.419 3.960 0.003 0.000 0.296 78 G C -2.568 172.196 174.900 -0.227 0.000 1.306 78 G CA -0.778 44.249 45.100 -0.123 0.000 0.836 78 G HN 0.687 nan 8.290 nan 0.000 0.517 79 D N -0.057 120.313 120.400 -0.050 0.000 2.362 79 D HA 0.560 5.202 4.640 0.003 0.000 0.247 79 D C -1.079 175.246 176.300 0.043 0.000 1.050 79 D CA -0.260 53.747 54.000 0.012 0.000 0.839 79 D CB 2.855 43.697 40.800 0.071 0.000 1.283 79 D HN 0.330 nan 8.370 nan 0.000 0.477 80 L N 1.332 122.586 121.223 0.051 0.000 2.386 80 L HA 0.563 4.905 4.340 0.003 0.000 0.271 80 L C -0.742 176.171 176.870 0.072 0.000 0.993 80 L CA -0.040 54.850 54.840 0.084 0.000 0.819 80 L CB 2.234 44.349 42.059 0.094 0.000 1.294 80 L HN 0.311 nan 8.230 nan 0.000 0.414 81 T N 2.038 116.639 114.554 0.079 0.000 2.906 81 T HA 0.861 5.213 4.350 0.003 0.000 0.295 81 T C -0.867 173.871 174.700 0.063 0.000 1.075 81 T CA 0.187 62.327 62.100 0.067 0.000 1.005 81 T CB 1.351 70.256 68.868 0.062 0.000 1.136 81 T HN 0.913 nan 8.240 nan 0.000 0.498 82 T N 0.611 115.196 114.554 0.053 0.000 2.906 82 T HA 0.562 4.914 4.350 0.003 0.000 0.295 82 T C -0.653 174.064 174.700 0.029 0.000 1.075 82 T CA -0.875 61.249 62.100 0.041 0.000 1.005 82 T CB 1.061 69.955 68.868 0.043 0.000 1.136 82 T HN 0.698 nan 8.240 nan 0.000 0.498 83 N N 1.770 120.480 118.700 0.017 0.000 2.671 83 N HA -0.088 4.654 4.740 0.003 0.000 0.261 83 N C -2.510 173.005 175.510 0.009 0.000 1.053 83 N CA 0.498 53.553 53.050 0.009 0.000 0.732 83 N CB -1.006 37.489 38.487 0.013 0.000 0.887 83 N HN 0.730 nan 8.380 nan 0.000 0.546 84 P HA 0.263 nan 4.420 nan 0.000 0.281 84 P C -0.220 177.080 177.300 -0.001 0.000 1.264 84 P CA -0.254 62.837 63.100 -0.015 0.000 0.824 84 P CB 0.773 32.445 31.700 -0.046 0.000 1.092 85 T N 0.798 115.348 114.554 -0.006 0.000 2.834 85 T HA 0.502 4.854 4.350 0.003 0.000 0.298 85 T C 0.059 174.780 174.700 0.036 0.000 0.966 85 T CA 0.406 62.520 62.100 0.023 0.000 1.141 85 T CB -0.204 68.677 68.868 0.021 0.000 0.905 85 T HN 0.618 nan 8.240 nan 0.000 0.535 86 A N 2.336 125.207 122.820 0.084 0.000 2.549 86 A HA 0.897 5.219 4.320 0.003 0.000 0.297 86 A C -0.993 176.685 177.584 0.157 0.000 1.061 86 A CA -0.782 51.339 52.037 0.141 0.000 0.690 86 A CB 1.611 20.715 19.000 0.174 0.000 1.287 86 A HN 1.087 nan 8.150 nan 0.000 0.402 87 A N 0.205 123.144 122.820 0.197 0.000 2.572 87 A HA 0.955 5.277 4.320 0.003 0.000 0.295 87 A C -0.551 177.077 177.584 0.073 0.000 1.072 87 A CA -0.035 52.117 52.037 0.192 0.000 0.691 87 A CB 1.733 20.949 19.000 0.360 0.000 1.291 87 A HN 1.959 nan 8.150 nan 0.000 0.404 88 T N -0.412 114.077 114.554 -0.108 0.000 2.956 88 T HA 0.763 5.115 4.350 0.003 0.000 0.312 88 T C -0.116 174.225 174.700 -0.599 0.000 1.151 88 T CA 0.651 62.519 62.100 -0.386 0.000 1.024 88 T CB 1.300 70.048 68.868 -0.201 0.000 1.140 88 T HN 2.448 nan 8.240 nan 0.000 0.473 89 G N 3.141 111.301 108.800 -1.066 0.000 2.392 89 G HA2 0.451 4.413 3.960 0.003 0.000 0.260 89 G HA3 0.451 4.413 3.960 0.003 0.000 0.260 89 G C -1.957 172.637 174.900 -0.509 0.000 1.226 89 G CA -0.291 44.428 45.100 -0.635 0.000 0.913 89 G HN 1.101 nan 8.290 nan 0.000 0.483 90 N N -1.102 117.601 118.700 0.005 0.000 2.494 90 N HA 0.689 5.431 4.740 0.003 0.000 0.270 90 N C -1.491 174.208 175.510 0.315 0.000 1.285 90 N CA -0.523 52.569 53.050 0.071 0.000 0.812 90 N CB 2.666 41.138 38.487 -0.025 0.000 1.557 90 N HN 1.160 nan 8.380 nan 0.000 0.487 91 W N -0.108 121.319 121.300 0.211 0.000 3.075 91 W HA 0.659 5.311 4.660 -0.013 0.000 0.334 91 W C -1.453 175.087 176.519 0.035 0.000 1.243 91 W CA -1.094 56.307 57.345 0.093 0.000 1.170 91 W CB 0.849 30.317 29.460 0.013 0.000 1.452 91 W HN 0.641 nan 8.180 nan 0.000 0.572 92 K N 2.301 122.940 120.400 0.399 0.000 2.413 92 K HA 0.620 4.942 4.320 0.003 0.000 0.257 92 K C -1.752 174.906 176.600 0.097 0.000 0.946 92 K CA -0.528 55.908 56.287 0.250 0.000 0.823 92 K CB 1.131 33.706 32.500 0.125 0.000 1.109 92 K HN 0.518 nan 8.250 nan 0.000 0.427 93 L N 1.932 123.187 121.223 0.053 0.000 2.303 93 L HA 0.527 4.869 4.340 0.003 0.000 0.266 93 L C -0.324 176.514 176.870 -0.054 0.000 1.011 93 L CA -0.484 54.288 54.840 -0.113 0.000 0.818 93 L CB 2.172 44.091 42.059 -0.234 0.000 1.326 93 L HN 0.621 nan 8.230 nan 0.000 0.435 94 T N 2.522 117.026 114.554 -0.083 0.000 2.892 94 T HA 0.584 4.936 4.350 0.003 0.000 0.311 94 T C -0.897 173.765 174.700 -0.063 0.000 1.033 94 T CA -0.274 61.793 62.100 -0.055 0.000 0.991 94 T CB 0.487 69.325 68.868 -0.050 0.000 0.981 94 T HN 0.042 nan 8.240 nan 0.000 0.457 95 L N 3.462 124.658 121.223 -0.046 0.000 2.294 95 L HA 0.704 5.046 4.340 0.003 0.000 0.283 95 L C 1.143 177.996 176.870 -0.029 0.000 1.015 95 L CA 0.507 55.320 54.840 -0.044 0.000 0.831 95 L CB 0.460 42.494 42.059 -0.041 0.000 1.217 95 L HN 0.918 nan 8.230 nan 0.000 0.420 96 G N 3.347 112.128 108.800 -0.030 0.000 2.536 96 G HA2 -0.217 3.745 3.960 0.003 0.000 0.280 96 G HA3 -0.217 3.745 3.960 0.003 0.000 0.280 96 G C 0.539 175.426 174.900 -0.021 0.000 1.152 96 G CA -0.032 45.054 45.100 -0.023 0.000 0.970 96 G HN 1.083 nan 8.290 nan 0.000 0.549 97 G N -0.108 108.683 108.800 -0.015 0.000 4.291 97 G HA2 0.567 4.529 3.960 0.003 0.000 0.304 97 G HA3 0.567 4.529 3.960 0.003 0.000 0.304 97 G C -0.085 174.810 174.900 -0.009 0.000 1.264 97 G CA 1.259 46.351 45.100 -0.013 0.000 1.039 97 G HN 1.155 nan 8.290 nan 0.000 0.578 98 S N 0.262 115.956 115.700 -0.009 0.000 2.557 98 S HA 0.409 4.881 4.470 0.003 0.000 0.291 98 S C -1.437 173.162 174.600 -0.002 0.000 1.116 98 S CA -0.735 57.464 58.200 -0.003 0.000 0.992 98 S CB 2.243 65.444 63.200 0.001 0.000 1.028 98 S HN 0.200 nan 8.310 nan 0.000 0.484 99 D N 2.083 122.486 120.400 0.006 0.000 2.264 99 D HA 0.462 5.104 4.640 0.003 0.000 0.250 99 D C -0.429 175.890 176.300 0.031 0.000 1.113 99 D CA 0.009 54.018 54.000 0.015 0.000 0.871 99 D CB 0.844 41.654 40.800 0.017 0.000 1.167 99 D HN 0.360 nan 8.370 nan 0.000 0.447 100 I N 2.221 122.823 120.570 0.053 0.000 2.418 100 I HA 0.176 4.348 4.170 0.003 0.000 0.287 100 I C -0.317 175.892 176.117 0.153 0.000 1.008 100 I CA -0.874 60.477 61.300 0.086 0.000 1.104 100 I CB 1.735 39.791 38.000 0.093 0.000 1.264 100 I HN -0.011 nan 8.210 nan 0.000 0.438 101 D N 5.671 126.135 120.400 0.107 0.000 2.177 101 D HA 0.749 5.391 4.640 0.003 0.000 0.247 101 D C -0.462 175.848 176.300 0.016 0.000 1.063 101 D CA -0.016 54.041 54.000 0.094 0.000 0.867 101 D CB 2.199 43.020 40.800 0.034 0.000 1.168 101 D HN 0.643 nan 8.370 nan 0.000 0.445 102 A N 1.981 124.723 122.820 -0.130 0.000 2.594 102 A HA 0.473 4.795 4.320 0.003 0.000 0.295 102 A C -1.330 175.924 177.584 -0.549 0.000 1.071 102 A CA -0.873 50.948 52.037 -0.361 0.000 0.685 102 A CB 1.435 20.223 19.000 -0.352 0.000 1.285 102 A HN 0.329 nan 8.150 nan 0.000 0.405 103 D N 0.747 120.859 120.400 -0.480 0.000 2.225 103 D HA 0.677 5.319 4.640 0.003 0.000 0.249 103 D C -0.622 175.466 176.300 -0.354 0.000 1.052 103 D CA 0.545 54.311 54.000 -0.390 0.000 0.909 103 D CB 1.323 41.944 40.800 -0.298 0.000 1.186 103 D HN 0.483 nan 8.370 nan 0.000 0.431 104 F N -1.158 118.669 119.950 -0.206 0.000 2.599 104 F HA 0.746 5.272 4.527 -0.001 0.000 0.311 104 F C -1.487 174.489 175.800 0.294 0.000 1.076 104 F CA -0.994 57.016 58.000 0.016 0.000 0.937 104 F CB 1.193 40.001 39.000 -0.322 0.000 1.282 104 F HN 0.061 nan 8.300 nan 0.000 0.460 105 V N 2.616 122.826 119.914 0.493 0.000 2.760 105 V HA 0.575 4.697 4.120 0.003 0.000 0.309 105 V C -1.155 175.250 176.094 0.519 0.000 1.077 105 V CA -0.846 61.616 62.300 0.269 0.000 0.910 105 V CB 2.107 33.906 31.823 -0.040 0.000 1.008 105 V HN 0.813 nan 8.190 nan 0.000 0.424 106 V N 5.153 125.337 119.914 0.450 0.000 2.378 106 V HA 0.563 4.685 4.120 0.003 0.000 0.288 106 V C -0.950 175.377 176.094 0.388 0.000 1.016 106 V CA -0.434 62.114 62.300 0.415 0.000 0.840 106 V CB 1.320 33.353 31.823 0.350 0.000 0.994 106 V HN 0.690 nan 8.190 nan 0.000 0.431 107 F N 3.759 123.850 119.950 0.236 0.000 2.573 107 F HA 0.523 5.049 4.527 -0.003 0.000 0.316 107 F C 0.181 176.075 175.800 0.156 0.000 1.148 107 F CA -0.662 57.429 58.000 0.153 0.000 0.940 107 F CB 1.643 40.693 39.000 0.084 0.000 1.214 107 F HN 0.596 nan 8.300 nan 0.000 0.448 108 D N 4.729 124.778 120.400 -0.585 0.000 2.697 108 D HA -0.147 4.495 4.640 0.003 0.000 0.235 108 D C 1.189 177.426 176.300 -0.104 0.000 1.167 108 D CA 2.077 55.836 54.000 -0.402 0.000 0.656 108 D CB -0.931 39.580 40.800 -0.482 0.000 1.025 108 D HN 1.314 nan 8.370 nan 0.000 0.419 109 G N -1.494 107.281 108.800 -0.042 0.000 2.234 109 G HA2 -0.300 3.662 3.960 0.003 0.000 0.260 109 G HA3 -0.300 3.662 3.960 0.003 0.000 0.260 109 G C 0.332 175.253 174.900 0.036 0.000 0.987 109 G CA 0.334 45.435 45.100 0.001 0.000 0.625 109 G HN 0.485 nan 8.290 nan 0.000 0.532 110 I N 0.847 121.460 120.570 0.072 0.000 2.412 110 I HA 0.583 4.755 4.170 0.003 0.000 0.296 110 I C 0.069 176.187 176.117 0.002 0.000 0.987 110 I CA -1.295 59.998 61.300 -0.012 0.000 1.180 110 I CB 1.459 39.397 38.000 -0.103 0.000 1.340 110 I HN 0.123 nan 8.210 nan 0.000 0.455 111 L N 7.890 129.094 121.223 -0.032 0.000 2.264 111 L HA 0.415 4.757 4.340 0.003 0.000 0.289 111 L C -1.299 175.613 176.870 0.070 0.000 1.044 111 L CA 0.073 55.004 54.840 0.152 0.000 0.807 111 L CB 0.405 42.608 42.059 0.239 0.000 1.192 111 L HN 0.287 nan 8.230 nan 0.000 0.425 112 Y N 4.192 124.768 120.300 0.460 0.000 2.409 112 Y HA 0.835 5.396 4.550 0.019 0.000 0.339 112 Y C 0.277 176.606 175.900 0.715 0.000 1.033 112 Y CA -0.481 57.957 58.100 0.563 0.000 1.094 112 Y CB 1.940 40.657 38.460 0.429 0.000 1.210 112 Y HN 0.776 nan 8.280 nan 0.000 0.456 113 A N 0.454 123.786 122.820 0.853 0.000 2.587 113 A HA 0.666 4.988 4.320 0.003 0.000 0.293 113 A C -0.763 176.894 177.584 0.122 0.000 1.087 113 A CA -0.939 51.335 52.037 0.394 0.000 0.692 113 A CB 0.865 20.015 19.000 0.249 0.000 1.291 113 A HN 0.703 nan 8.150 nan 0.000 0.407 114 T N 0.925 115.249 114.554 -0.383 0.000 2.723 114 T HA 0.349 4.701 4.350 0.003 0.000 0.297 114 T C 0.955 175.580 174.700 -0.125 0.000 0.925 114 T CA -0.516 61.312 62.100 -0.454 0.000 1.030 114 T CB 0.442 68.873 68.868 -0.729 0.000 0.905 114 T HN 0.535 nan 8.240 nan 0.000 0.502 115 L N 3.431 124.662 121.223 0.012 0.000 2.027 115 L HA 0.083 4.425 4.340 0.003 0.000 0.206 115 L C 1.222 178.099 176.870 0.012 0.000 1.074 115 L CA 1.782 56.680 54.840 0.095 0.000 0.745 115 L CB -0.994 41.141 42.059 0.128 0.000 0.898 115 L HN 0.965 nan 8.230 nan 0.000 0.433 116 T N -2.805 111.723 114.554 -0.043 0.000 2.907 116 T HA 0.482 4.834 4.350 0.003 0.000 0.292 116 T C -2.686 171.944 174.700 -0.118 0.000 1.043 116 T CA -2.104 59.962 62.100 -0.057 0.000 1.003 116 T CB 1.397 70.247 68.868 -0.031 0.000 1.084 116 T HN -0.178 nan 8.240 nan 0.000 0.483 117 P HA 0.052 nan 4.420 nan 0.000 0.257 117 P C 0.206 177.410 177.300 -0.160 0.000 1.162 117 P CA 0.674 63.693 63.100 -0.135 0.000 0.762 117 P CB -0.131 31.520 31.700 -0.082 0.000 0.753 118 N N 0.709 119.255 118.700 -0.256 0.000 2.714 118 N HA -0.184 4.557 4.740 0.003 0.000 0.250 118 N C -0.630 174.762 175.510 -0.197 0.000 1.117 118 N CA 1.034 53.946 53.050 -0.231 0.000 0.719 118 N CB -0.931 37.514 38.487 -0.069 0.000 1.081 118 N HN 0.551 nan 8.380 nan 0.000 0.557 119 Q N -0.343 119.290 119.800 -0.278 0.000 2.401 119 Q HA 0.228 4.570 4.340 0.003 0.000 0.260 119 Q C -0.479 175.436 176.000 -0.141 0.000 1.034 119 Q CA -0.226 55.504 55.803 -0.121 0.000 0.737 119 Q CB 0.179 28.884 28.738 -0.055 0.000 1.227 119 Q HN 0.196 nan 8.270 nan 0.000 0.488 120 W N 1.623 122.934 121.300 0.019 0.000 2.356 120 W HA 0.263 4.916 4.660 -0.011 0.000 0.311 120 W C 0.495 177.051 176.519 0.063 0.000 1.328 120 W CA 0.113 57.491 57.345 0.055 0.000 1.251 120 W CB 0.956 30.425 29.460 0.016 0.000 1.280 120 W HN 0.248 nan 8.180 nan 0.000 0.524 121 S N 2.124 117.980 115.700 0.261 0.000 2.593 121 S HA 0.156 4.627 4.470 0.003 0.000 0.297 121 S C -0.833 173.735 174.600 -0.055 0.000 1.112 121 S CA -0.773 57.413 58.200 -0.024 0.000 1.043 121 S CB 1.301 64.301 63.200 -0.334 0.000 1.054 121 S HN 0.384 nan 8.310 nan 0.000 0.516 122 D N 0.891 121.156 120.400 -0.225 0.000 2.317 122 D HA 0.272 4.914 4.640 0.003 0.000 0.234 122 D C -0.913 175.115 176.300 -0.453 0.000 1.112 122 D CA -0.462 53.391 54.000 -0.244 0.000 0.840 122 D CB 0.329 41.090 40.800 -0.065 0.000 1.078 122 D HN 0.357 nan 8.370 nan 0.000 0.486 123 F N 2.330 122.233 119.950 -0.079 0.000 2.684 123 F HA 0.353 4.898 4.527 0.030 0.000 0.298 123 F C 1.557 177.332 175.800 -0.041 0.000 1.120 123 F CA 0.191 58.184 58.000 -0.012 0.000 1.332 123 F CB 0.369 39.406 39.000 0.060 0.000 0.986 123 F HN 0.610 nan 8.300 nan 0.000 0.524 124 G N 0.996 109.800 108.800 0.005 0.000 2.698 124 G HA2 -0.234 3.728 3.960 0.003 0.000 0.233 124 G HA3 -0.234 3.728 3.960 0.003 0.000 0.233 124 G C -2.735 172.168 174.900 0.006 0.000 1.352 124 G CA -1.415 43.685 45.100 0.001 0.000 0.879 124 G HN 0.029 nan 8.290 nan 0.000 0.567 125 P HA 0.321 nan 4.420 nan 0.000 0.260 125 P C 0.964 178.288 177.300 0.039 0.000 1.185 125 P CA 1.031 64.142 63.100 0.018 0.000 0.763 125 P CB 0.607 32.315 31.700 0.013 0.000 0.776 126 A N 5.199 128.050 122.820 0.050 0.000 1.940 126 A HA -0.191 4.131 4.320 0.003 0.000 0.219 126 A C 2.108 179.718 177.584 0.044 0.000 1.176 126 A CA 2.033 54.115 52.037 0.076 0.000 0.631 126 A CB -1.364 17.700 19.000 0.105 0.000 0.814 126 A HN 0.527 nan 8.150 nan 0.000 0.446 127 A N -0.189 122.637 122.820 0.011 0.000 2.070 127 A HA -0.138 4.184 4.320 0.003 0.000 0.220 127 A C 1.572 179.150 177.584 -0.010 0.000 1.159 127 A CA 1.703 53.725 52.037 -0.025 0.000 0.656 127 A CB -0.476 18.502 19.000 -0.037 0.000 0.800 127 A HN 0.448 nan 8.150 nan 0.000 0.453 128 D N -0.618 119.788 120.400 0.011 0.000 2.264 128 D HA -0.030 4.612 4.640 0.003 0.000 0.208 128 D C 1.429 177.742 176.300 0.021 0.000 0.966 128 D CA 0.967 54.977 54.000 0.016 0.000 0.864 128 D CB 0.005 40.819 40.800 0.024 0.000 0.933 128 D HN 0.520 nan 8.370 nan 0.000 0.499 129 I N -2.072 118.518 120.570 0.033 0.000 3.132 129 I HA 0.079 4.251 4.170 0.003 0.000 0.255 129 I C -0.311 175.878 176.117 0.119 0.000 1.118 129 I CA 0.094 61.416 61.300 0.036 0.000 1.463 129 I CB 0.550 38.550 38.000 0.000 0.000 1.356 129 I HN -0.181 nan 8.210 nan 0.000 0.463 130 Y N 0.758 121.035 120.300 -0.039 0.000 2.246 130 Y HA 0.209 4.759 4.550 -0.001 0.000 0.315 130 Y C -1.374 174.523 175.900 -0.006 0.000 1.251 130 Y CA -1.480 56.602 58.100 -0.030 0.000 1.212 130 Y CB 0.599 39.025 38.460 -0.057 0.000 1.277 130 Y HN 0.012 nan 8.280 nan 0.000 0.398 131 D N 8.483 128.715 120.400 -0.280 0.000 2.382 131 D HA 0.159 4.801 4.640 0.003 0.000 0.259 131 D C -1.801 174.401 176.300 -0.163 0.000 1.224 131 D CA -1.777 52.120 54.000 -0.172 0.000 0.894 131 D CB 1.633 42.325 40.800 -0.180 0.000 1.127 131 D HN 0.341 nan 8.370 nan 0.000 0.487 132 P HA -0.057 nan 4.420 nan 0.000 0.225 132 P C 0.899 178.273 177.300 0.124 0.000 1.148 132 P CA 0.720 63.948 63.100 0.213 0.000 0.779 132 P CB 0.088 31.926 31.700 0.231 0.000 0.780 133 A N -0.102 122.742 122.820 0.041 0.000 2.070 133 A HA -0.231 4.091 4.320 0.003 0.000 0.220 133 A C 2.219 179.809 177.584 0.009 0.000 1.159 133 A CA 1.271 53.324 52.037 0.027 0.000 0.656 133 A CB -1.170 17.831 19.000 0.002 0.000 0.800 133 A HN 0.207 nan 8.150 nan 0.000 0.453 134 Q N -0.709 119.061 119.800 -0.049 0.000 2.226 134 Q HA -0.099 4.243 4.340 0.003 0.000 0.204 134 Q C 1.932 177.973 176.000 0.068 0.000 0.975 134 Q CA 1.431 57.202 55.803 -0.054 0.000 0.866 134 Q CB -0.232 28.353 28.738 -0.255 0.000 0.915 134 Q HN 0.535 nan 8.270 nan 0.000 0.440 135 V N 0.399 120.397 119.914 0.139 0.000 2.548 135 V HA -0.174 3.948 4.120 0.003 0.000 0.249 135 V C 1.703 177.856 176.094 0.098 0.000 1.055 135 V CA 1.343 63.728 62.300 0.142 0.000 1.065 135 V CB -0.126 31.790 31.823 0.155 0.000 0.681 135 V HN 0.365 nan 8.190 nan 0.000 0.462 136 L N -0.276 120.998 121.223 0.085 0.000 2.693 136 L HA 0.225 4.567 4.340 0.003 0.000 0.235 136 L C 0.955 177.859 176.870 0.057 0.000 1.127 136 L CA -0.092 54.794 54.840 0.076 0.000 0.914 136 L CB -0.171 41.935 42.059 0.079 0.000 1.193 136 L HN 0.322 nan 8.230 nan 0.000 0.502 137 N N 2.079 120.806 118.700 0.044 0.000 2.411 137 N HA -0.017 4.725 4.740 0.003 0.000 0.261 137 N C -1.737 173.792 175.510 0.031 0.000 1.248 137 N CA -0.908 52.159 53.050 0.028 0.000 0.885 137 N CB 1.653 40.146 38.487 0.010 0.000 1.062 137 N HN -0.089 nan 8.380 nan 0.000 0.471 138 P HA -0.084 nan 4.420 nan 0.000 0.218 138 P C 0.259 177.574 177.300 0.024 0.000 1.148 138 P CA 1.194 64.311 63.100 0.028 0.000 0.822 138 P CB 0.345 32.059 31.700 0.023 0.000 0.784 139 D N -1.808 118.602 120.400 0.018 0.000 2.240 139 D HA -0.036 4.606 4.640 0.003 0.000 0.206 139 D C 1.691 178.000 176.300 0.015 0.000 0.963 139 D CA 1.720 55.729 54.000 0.014 0.000 0.863 139 D CB -0.470 40.334 40.800 0.008 0.000 0.973 139 D HN 0.302 nan 8.370 nan 0.000 0.501 140 T N -2.985 111.579 114.554 0.017 0.000 3.004 140 T HA 0.356 4.708 4.350 0.003 0.000 0.266 140 T C 1.044 175.765 174.700 0.035 0.000 0.986 140 T CA 0.020 62.131 62.100 0.019 0.000 0.902 140 T CB 0.729 69.601 68.868 0.007 0.000 1.118 140 T HN 0.019 nan 8.240 nan 0.000 0.522 141 G N 1.140 109.965 108.800 0.041 0.000 2.641 141 G HA2 0.538 4.500 3.960 0.003 0.000 0.239 141 G HA3 0.538 4.500 3.960 0.003 0.000 0.239 141 G C 0.778 175.711 174.900 0.055 0.000 1.402 141 G CA -0.759 44.376 45.100 0.058 0.000 1.046 141 G HN 0.261 nan 8.290 nan 0.000 0.565 142 L N 0.224 121.486 121.223 0.065 0.000 2.127 142 L HA -0.157 4.185 4.340 0.003 0.000 0.211 142 L C 3.273 180.172 176.870 0.048 0.000 1.089 142 L CA 1.342 56.218 54.840 0.060 0.000 0.757 142 L CB -0.385 41.721 42.059 0.079 0.000 0.899 142 L HN 0.556 nan 8.230 nan 0.000 0.434 143 A N 0.201 123.050 122.820 0.048 0.000 1.930 143 A HA -0.250 4.072 4.320 0.003 0.000 0.217 143 A C 2.055 179.659 177.584 0.032 0.000 1.175 143 A CA 2.124 54.184 52.037 0.038 0.000 0.627 143 A CB -0.625 18.398 19.000 0.038 0.000 0.815 143 A HN 0.483 nan 8.150 nan 0.000 0.443 144 N N -0.361 118.360 118.700 0.034 0.000 2.354 144 N HA -0.082 4.660 4.740 0.003 0.000 0.179 144 N C 1.378 176.912 175.510 0.039 0.000 1.021 144 N CA 1.335 54.404 53.050 0.032 0.000 0.887 144 N CB -0.189 38.314 38.487 0.027 0.000 0.974 144 N HN 0.136 nan 8.380 nan 0.000 0.437 145 V N 0.787 120.725 119.914 0.040 0.000 2.295 145 V HA -0.203 3.919 4.120 0.003 0.000 0.246 145 V C 2.258 178.402 176.094 0.083 0.000 1.049 145 V CA 1.392 63.724 62.300 0.054 0.000 1.024 145 V CB -0.541 31.307 31.823 0.042 0.000 0.648 145 V HN 0.349 nan 8.190 nan 0.000 0.447 146 L N 0.058 121.303 121.223 0.038 0.000 2.093 146 L HA -0.104 4.238 4.340 0.003 0.000 0.208 146 L C 2.627 179.542 176.870 0.075 0.000 1.085 146 L CA 1.435 56.282 54.840 0.012 0.000 0.755 146 L CB -0.715 41.319 42.059 -0.042 0.000 0.904 146 L HN 0.353 nan 8.230 nan 0.000 0.435 147 A N -0.542 122.312 122.820 0.057 0.000 2.121 147 A HA -0.118 4.204 4.320 0.003 0.000 0.218 147 A C 1.492 179.116 177.584 0.067 0.000 1.154 147 A CA 1.253 53.323 52.037 0.054 0.000 0.679 147 A CB -0.313 18.707 19.000 0.035 0.000 0.795 147 A HN 0.471 nan 8.150 nan 0.000 0.458 148 N N -1.323 117.430 118.700 0.087 0.000 2.338 148 N HA 0.163 4.905 4.740 0.003 0.000 0.251 148 N C -1.068 174.506 175.510 0.107 0.000 1.199 148 N CA -0.149 52.944 53.050 0.071 0.000 0.879 148 N CB 0.381 38.892 38.487 0.040 0.000 1.159 148 N HN 0.418 nan 8.380 nan 0.000 0.514 149 F N 2.335 122.272 119.950 -0.022 0.000 2.335 149 F HA 0.519 5.047 4.527 0.003 0.000 0.365 149 F C 0.198 175.980 175.800 -0.029 0.000 1.122 149 F CA -0.864 57.120 58.000 -0.027 0.000 1.151 149 F CB 0.357 39.342 39.000 -0.026 0.000 1.282 149 F HN -0.055 nan 8.300 nan 0.000 0.513 150 A N 3.812 126.440 122.820 -0.320 0.000 2.269 150 A HA 0.496 4.818 4.320 0.003 0.000 0.319 150 A C 0.154 177.526 177.584 -0.354 0.000 1.110 150 A CA -0.337 51.558 52.037 -0.237 0.000 0.847 150 A CB 0.337 19.244 19.000 -0.154 0.000 1.161 150 A HN 0.799 nan 8.150 nan 0.000 0.497 151 D N -1.449 118.836 120.400 -0.193 0.000 2.870 151 D HA -0.159 4.483 4.640 0.003 0.000 0.228 151 D C 0.420 176.621 176.300 -0.165 0.000 1.147 151 D CA 1.304 55.205 54.000 -0.165 0.000 0.757 151 D CB -1.993 38.701 40.800 -0.176 0.000 1.091 151 D HN 1.132 nan 8.370 nan 0.000 0.429 152 A N 0.539 123.298 122.820 -0.101 0.000 2.566 152 A HA 0.229 4.551 4.320 0.003 0.000 0.245 152 A C 0.706 178.306 177.584 0.027 0.000 1.056 152 A CA 0.707 52.779 52.037 0.058 0.000 0.757 152 A CB 0.426 19.560 19.000 0.224 0.000 0.979 152 A HN 0.242 nan 8.150 nan 0.000 0.508 153 K N 2.485 122.905 120.400 0.033 0.000 2.535 153 K HA 0.559 4.881 4.320 0.003 0.000 0.250 153 K C -0.517 176.080 176.600 -0.006 0.000 0.948 153 K CA -0.454 55.833 56.287 0.000 0.000 0.796 153 K CB 1.674 34.160 32.500 -0.024 0.000 1.216 153 K HN 0.894 nan 8.250 nan 0.000 0.432 154 A N 3.887 126.698 122.820 -0.016 0.000 2.484 154 A HA 0.100 4.422 4.320 0.003 0.000 0.268 154 A C 0.472 178.035 177.584 -0.035 0.000 1.114 154 A CA 0.089 52.106 52.037 -0.033 0.000 0.780 154 A CB 0.192 19.176 19.000 -0.027 0.000 1.061 154 A HN 0.880 nan 8.150 nan 0.000 0.505 155 E N 1.953 122.120 120.200 -0.055 0.000 2.201 155 E HA 0.238 4.590 4.350 0.003 0.000 0.193 155 E C 1.040 177.625 176.600 -0.025 0.000 0.957 155 E CA 1.169 57.542 56.400 -0.044 0.000 0.858 155 E CB 0.583 30.245 29.700 -0.064 0.000 0.816 155 E HN 0.885 nan 8.360 nan 0.000 0.475 156 G N 0.193 108.976 108.800 -0.028 0.000 2.428 156 G HA2 0.427 4.389 3.960 0.003 0.000 0.305 156 G HA3 0.427 4.389 3.960 0.003 0.000 0.305 156 G C -1.482 173.436 174.900 0.030 0.000 1.260 156 G CA -0.887 44.218 45.100 0.009 0.000 0.853 156 G HN -0.027 nan 8.290 nan 0.000 0.480 157 R N 0.356 120.897 120.500 0.068 0.000 2.532 157 R HA 0.555 4.897 4.340 0.003 0.000 0.297 157 R C -1.856 174.530 176.300 0.143 0.000 0.984 157 R CA -0.606 55.553 56.100 0.098 0.000 0.884 157 R CB 1.684 32.027 30.300 0.070 0.000 1.182 157 R HN 0.502 nan 8.270 nan 0.000 0.442 158 D N 2.112 122.637 120.400 0.208 0.000 2.738 158 D HA 0.204 4.846 4.640 0.003 0.000 0.237 158 D C -0.902 175.484 176.300 0.143 0.000 1.123 158 D CA -0.392 53.729 54.000 0.200 0.000 0.856 158 D CB 2.561 43.550 40.800 0.315 0.000 1.552 158 D HN 0.369 nan 8.370 nan 0.000 0.480 159 T N 1.937 116.542 114.554 0.085 0.000 2.749 159 T HA 0.440 4.792 4.350 0.003 0.000 0.295 159 T C 0.450 175.164 174.700 0.023 0.000 0.936 159 T CA -0.140 61.995 62.100 0.059 0.000 1.060 159 T CB 0.221 69.115 68.868 0.044 0.000 0.904 159 T HN 0.171 nan 8.240 nan 0.000 0.500 160 I N 3.910 124.495 120.570 0.026 0.000 2.418 160 I HA 0.291 4.463 4.170 0.003 0.000 0.287 160 I C 0.027 176.159 176.117 0.026 0.000 1.008 160 I CA -0.914 60.378 61.300 -0.014 0.000 1.104 160 I CB 1.424 39.388 38.000 -0.060 0.000 1.264 160 I HN 0.550 nan 8.210 nan 0.000 0.438 161 N N 5.057 123.759 118.700 0.004 0.000 2.716 161 N HA -0.202 4.540 4.740 0.003 0.000 0.250 161 N C 0.914 176.445 175.510 0.036 0.000 1.033 161 N CA 1.322 54.380 53.050 0.013 0.000 0.727 161 N CB -0.860 37.635 38.487 0.014 0.000 0.950 161 N HN 1.185 nan 8.380 nan 0.000 0.541 162 G N -1.070 107.748 108.800 0.030 0.000 2.155 162 G HA2 -0.332 3.630 3.960 0.003 0.000 0.257 162 G HA3 -0.332 3.630 3.960 0.003 0.000 0.257 162 G C -0.151 174.779 174.900 0.050 0.000 0.983 162 G CA 0.782 45.902 45.100 0.034 0.000 0.676 162 G HN 0.590 nan 8.290 nan 0.000 0.528 163 Q N -0.108 119.732 119.800 0.067 0.000 2.365 163 Q HA 0.439 4.781 4.340 0.003 0.000 0.269 163 Q C -0.589 175.458 176.000 0.080 0.000 1.061 163 Q CA -1.073 54.776 55.803 0.077 0.000 0.816 163 Q CB 1.196 29.999 28.738 0.109 0.000 1.325 163 Q HN 0.193 nan 8.270 nan 0.000 0.446 164 N N 2.196 120.939 118.700 0.072 0.000 2.475 164 N HA 0.124 4.866 4.740 0.003 0.000 0.267 164 N C -0.521 175.052 175.510 0.105 0.000 1.169 164 N CA 0.347 53.446 53.050 0.082 0.000 0.947 164 N CB 1.011 39.537 38.487 0.066 0.000 1.061 164 N HN 0.636 nan 8.380 nan 0.000 0.466 165 T N -1.145 113.493 114.554 0.141 0.000 2.907 165 T HA 0.539 4.891 4.350 0.003 0.000 0.292 165 T C -0.203 174.600 174.700 0.171 0.000 1.043 165 T CA -0.909 61.298 62.100 0.179 0.000 1.003 165 T CB 1.228 70.259 68.868 0.272 0.000 1.084 165 T HN 0.101 nan 8.240 nan 0.000 0.483 166 I N 2.126 122.766 120.570 0.117 0.000 2.315 166 I HA 0.387 4.559 4.170 0.003 0.000 0.291 166 I C 0.756 176.847 176.117 -0.042 0.000 1.006 166 I CA -0.647 60.678 61.300 0.042 0.000 1.265 166 I CB 1.053 39.051 38.000 -0.003 0.000 1.387 166 I HN 0.779 nan 8.210 nan 0.000 0.475 167 R N 6.949 127.367 120.500 -0.137 0.000 2.298 167 R HA 0.556 4.898 4.340 0.003 0.000 0.310 167 R C -1.044 175.044 176.300 -0.354 0.000 1.068 167 R CA -0.169 55.620 56.100 -0.518 0.000 0.957 167 R CB 0.527 30.561 30.300 -0.443 0.000 1.003 167 R HN 0.564 nan 8.270 nan 0.000 0.454 168 I N 3.724 124.054 120.570 -0.401 0.000 2.499 168 I HA 0.172 4.344 4.170 0.003 0.000 0.288 168 I C -0.161 175.942 176.117 -0.024 0.000 1.048 168 I CA -0.697 60.514 61.300 -0.149 0.000 1.062 168 I CB 2.221 40.169 38.000 -0.087 0.000 1.238 168 I HN 0.680 nan 8.210 nan 0.000 0.426 169 S N 4.008 119.726 115.700 0.029 0.000 2.616 169 S HA 0.958 5.430 4.470 0.003 0.000 0.277 169 S C -0.062 174.553 174.600 0.026 0.000 1.234 169 S CA -0.346 57.884 58.200 0.051 0.000 1.028 169 S CB 2.133 65.311 63.200 -0.037 0.000 0.988 169 S HN 0.974 nan 8.310 nan 0.000 0.522 170 G N 0.784 109.451 108.800 -0.221 0.000 2.427 170 G HA2 0.530 4.492 3.960 0.003 0.000 0.306 170 G HA3 0.530 4.492 3.960 0.003 0.000 0.306 170 G C -2.183 172.357 174.900 -0.601 0.000 1.280 170 G CA -1.041 43.577 45.100 -0.803 0.000 0.837 170 G HN 0.721 nan 8.290 nan 0.000 0.482 171 K N -0.300 119.713 120.400 -0.645 0.000 2.443 171 K HA 0.644 4.966 4.320 0.003 0.000 0.252 171 K C -1.137 175.296 176.600 -0.279 0.000 0.933 171 K CA -0.729 55.364 56.287 -0.324 0.000 0.792 171 K CB 3.044 35.424 32.500 -0.200 0.000 1.185 171 K HN 0.298 nan 8.250 nan 0.000 0.425 172 V N 2.164 122.007 119.914 -0.118 0.000 2.472 172 V HA 0.195 4.317 4.120 0.003 0.000 0.290 172 V C 0.251 176.315 176.094 -0.049 0.000 1.037 172 V CA -0.796 61.483 62.300 -0.035 0.000 0.908 172 V CB 1.556 33.398 31.823 0.032 0.000 0.985 172 V HN 0.979 nan 8.190 nan 0.000 0.454 173 S N 3.797 119.477 115.700 -0.033 0.000 2.563 173 S HA 0.234 4.706 4.470 0.003 0.000 0.284 173 S C 1.396 175.976 174.600 -0.034 0.000 1.331 173 S CA 0.135 58.318 58.200 -0.029 0.000 1.047 173 S CB 1.119 64.309 63.200 -0.016 0.000 0.859 173 S HN 1.181 nan 8.310 nan 0.000 0.514 174 A N 1.742 124.549 122.820 -0.022 0.000 1.978 174 A HA -0.166 4.156 4.320 0.003 0.000 0.220 174 A C 2.305 179.881 177.584 -0.013 0.000 1.170 174 A CA 1.774 53.803 52.037 -0.013 0.000 0.636 174 A CB -1.063 17.946 19.000 0.015 0.000 0.810 174 A HN 0.988 nan 8.150 nan 0.000 0.448 175 Q N -0.490 119.306 119.800 -0.007 0.000 2.030 175 Q HA -0.173 4.169 4.340 0.003 0.000 0.204 175 Q C 2.234 178.230 176.000 -0.007 0.000 0.986 175 Q CA 1.959 57.761 55.803 -0.001 0.000 0.843 175 Q CB -0.381 28.358 28.738 0.001 0.000 0.904 175 Q HN 0.601 nan 8.270 nan 0.000 0.420 176 A N -0.199 122.613 122.820 -0.013 0.000 1.902 176 A HA -0.132 4.190 4.320 0.003 0.000 0.217 176 A C 2.224 179.786 177.584 -0.035 0.000 1.181 176 A CA 1.536 53.566 52.037 -0.011 0.000 0.623 176 A CB -0.741 18.259 19.000 0.001 0.000 0.818 176 A HN 0.328 nan 8.150 nan 0.000 0.443 177 V N 1.101 120.963 119.914 -0.086 0.000 2.295 177 V HA -0.262 3.860 4.120 0.003 0.000 0.246 177 V C 2.164 178.196 176.094 -0.104 0.000 1.049 177 V CA 2.144 64.333 62.300 -0.185 0.000 1.024 177 V CB -0.962 30.625 31.823 -0.392 0.000 0.648 177 V HN 0.557 nan 8.190 nan 0.000 0.447 178 N N -0.149 118.529 118.700 -0.036 0.000 2.364 178 N HA -0.147 4.595 4.740 0.003 0.000 0.183 178 N C 1.857 177.393 175.510 0.044 0.000 1.022 178 N CA 0.984 54.054 53.050 0.033 0.000 0.883 178 N CB -0.224 38.290 38.487 0.045 0.000 0.965 178 N HN 0.597 nan 8.380 nan 0.000 0.438 179 Q N 0.139 119.955 119.800 0.027 0.000 2.137 179 Q HA 0.065 4.407 4.340 0.003 0.000 0.198 179 Q C 2.025 178.064 176.000 0.066 0.000 0.960 179 Q CA 0.536 56.360 55.803 0.036 0.000 0.847 179 Q CB 0.165 28.915 28.738 0.021 0.000 0.915 179 Q HN 0.386 nan 8.270 nan 0.000 0.448 180 I N -0.377 120.233 120.570 0.067 0.000 2.716 180 I HA -0.013 4.159 4.170 0.003 0.000 0.259 180 I C 0.260 176.489 176.117 0.186 0.000 1.172 180 I CA 0.353 61.726 61.300 0.121 0.000 1.478 180 I CB 0.443 38.486 38.000 0.072 0.000 1.104 180 I HN -0.048 nan 8.210 nan 0.000 0.439 181 A N 0.328 123.220 122.820 0.121 0.000 3.266 181 A HA 0.450 4.772 4.320 0.003 0.000 0.310 181 A C -1.962 175.711 177.584 0.148 0.000 1.066 181 A CA -0.929 51.181 52.037 0.122 0.000 0.839 181 A CB -0.180 18.873 19.000 0.088 0.000 1.192 181 A HN 0.040 nan 8.150 nan 0.000 0.496 182 P HA -0.185 nan 4.420 nan 0.000 0.217 182 P C -1.453 175.916 177.300 0.116 0.000 1.158 182 P CA 1.917 65.089 63.100 0.120 0.000 0.887 182 P CB -0.582 31.185 31.700 0.110 0.000 0.792 183 P HA -0.131 nan 4.420 nan 0.000 0.222 183 P C 1.376 178.723 177.300 0.078 0.000 1.147 183 P CA 0.810 63.944 63.100 0.056 0.000 0.790 183 P CB -0.574 31.131 31.700 0.009 0.000 0.780 184 F N 0.652 120.597 119.950 -0.008 0.000 2.120 184 F HA -0.223 4.305 4.527 0.002 0.000 0.300 184 F C 0.739 176.539 175.800 -0.001 0.000 1.095 184 F CA 1.429 59.426 58.000 -0.005 0.000 1.249 184 F CB -0.560 38.442 39.000 0.005 0.000 0.995 184 F HN -0.106 nan 8.300 nan 0.000 0.480 185 N N -0.585 118.271 118.700 0.261 0.000 2.756 185 N HA -0.196 4.546 4.740 0.003 0.000 0.248 185 N C -0.700 174.926 175.510 0.193 0.000 1.062 185 N CA 0.403 53.544 53.050 0.153 0.000 0.696 185 N CB -1.145 37.374 38.487 0.052 0.000 0.946 185 N HN 0.451 nan 8.380 nan 0.000 0.548 186 A N -0.352 122.650 122.820 0.304 0.000 2.477 186 A HA 0.437 4.759 4.320 0.003 0.000 0.246 186 A C 1.506 179.160 177.584 0.117 0.000 1.078 186 A CA 0.720 52.906 52.037 0.248 0.000 0.770 186 A CB 0.243 19.357 19.000 0.190 0.000 1.011 186 A HN 0.614 nan 8.150 nan 0.000 0.494 187 T N -1.212 113.396 114.554 0.090 0.000 2.985 187 T HA 0.284 4.636 4.350 0.003 0.000 0.254 187 T C 0.430 175.152 174.700 0.038 0.000 1.021 187 T CA 0.542 62.673 62.100 0.051 0.000 0.957 187 T CB -0.249 68.642 68.868 0.038 0.000 1.047 187 T HN 0.929 nan 8.240 nan 0.000 0.511 188 Q N 0.251 120.077 119.800 0.044 0.000 2.615 188 Q HA 0.679 5.021 4.340 0.003 0.000 0.298 188 Q C -3.286 172.726 176.000 0.021 0.000 1.023 188 Q CA -2.552 53.266 55.803 0.025 0.000 0.768 188 Q CB 0.604 29.353 28.738 0.019 0.000 1.500 188 Q HN -0.137 nan 8.270 nan 0.000 0.441 189 P HA -0.000 nan 4.420 nan 0.000 0.265 189 P C -1.052 176.245 177.300 -0.006 0.000 1.187 189 P CA -0.038 63.050 63.100 -0.020 0.000 0.766 189 P CB 0.472 32.148 31.700 -0.040 0.000 0.820 190 V N 6.268 126.170 119.914 -0.021 0.000 2.347 190 V HA 0.257 4.378 4.120 0.003 0.000 0.280 190 V C -2.053 174.038 176.094 -0.005 0.000 1.021 190 V CA -2.041 60.263 62.300 0.007 0.000 0.847 190 V CB 1.199 32.978 31.823 -0.073 0.000 0.990 190 V HN 0.513 nan 8.190 nan 0.000 0.444 191 P HA 0.302 nan 4.420 nan 0.000 0.264 191 P C -0.474 176.855 177.300 0.048 0.000 1.183 191 P CA 0.457 63.563 63.100 0.009 0.000 0.763 191 P CB 0.640 32.358 31.700 0.031 0.000 0.807 192 A N 2.360 125.212 122.820 0.053 0.000 2.609 192 A HA 0.791 5.113 4.320 0.003 0.000 0.291 192 A C -1.054 176.649 177.584 0.197 0.000 1.096 192 A CA -0.390 51.741 52.037 0.158 0.000 0.684 192 A CB 1.297 20.448 19.000 0.252 0.000 1.282 192 A HN 0.375 nan 8.150 nan 0.000 0.412 193 T N 0.951 115.594 114.554 0.148 0.000 2.881 193 T HA 0.632 4.984 4.350 0.003 0.000 0.290 193 T C -0.474 174.128 174.700 -0.165 0.000 1.000 193 T CA -0.285 61.762 62.100 -0.088 0.000 0.978 193 T CB 1.229 69.882 68.868 -0.357 0.000 0.997 193 T HN 1.693 nan 8.240 nan 0.000 0.443 194 V N -0.252 119.449 119.914 -0.355 0.000 2.864 194 V HA 0.771 4.893 4.120 0.003 0.000 0.314 194 V C -1.321 174.598 176.094 -0.293 0.000 1.073 194 V CA -1.025 61.127 62.300 -0.246 0.000 0.956 194 V CB 2.201 33.759 31.823 -0.442 0.000 1.023 194 V HN 0.904 nan 8.190 nan 0.000 0.435 195 W N 3.653 124.929 121.300 -0.041 0.000 2.538 195 W HA 0.722 5.384 4.660 0.003 0.000 0.322 195 W C -1.000 175.517 176.519 -0.003 0.000 1.028 195 W CA -0.608 56.735 57.345 -0.003 0.000 1.228 195 W CB 2.163 31.643 29.460 0.034 0.000 1.356 195 W HN 0.549 nan 8.180 nan 0.000 0.452 196 I N 2.281 122.941 120.570 0.150 0.000 2.569 196 I HA 0.140 4.312 4.170 0.003 0.000 0.296 196 I C 0.372 176.553 176.117 0.106 0.000 1.028 196 I CA -1.038 60.315 61.300 0.087 0.000 1.082 196 I CB 2.089 40.087 38.000 -0.003 0.000 1.264 196 I HN 0.186 nan 8.210 nan 0.000 0.429 197 Q N 4.192 124.039 119.800 0.078 0.000 2.269 197 Q HA -0.091 4.251 4.340 0.003 0.000 0.300 197 Q C 0.910 177.011 176.000 0.168 0.000 1.070 197 Q CA 0.477 56.323 55.803 0.073 0.000 0.957 197 Q CB 0.826 29.526 28.738 -0.063 0.000 1.131 197 Q HN 0.572 nan 8.270 nan 0.000 0.377 198 E N 1.845 122.124 120.200 0.132 0.000 2.072 198 E HA -0.137 4.215 4.350 0.003 0.000 0.191 198 E C 0.502 177.224 176.600 0.203 0.000 0.985 198 E CA 1.441 57.928 56.400 0.145 0.000 0.801 198 E CB 0.423 30.177 29.700 0.091 0.000 0.750 198 E HN 0.765 nan 8.360 nan 0.000 0.452 199 T N -3.761 110.837 114.554 0.073 0.000 2.819 199 T HA 0.619 4.971 4.350 0.003 0.000 0.271 199 T C 1.066 175.615 174.700 -0.251 0.000 0.986 199 T CA -0.400 61.680 62.100 -0.034 0.000 0.989 199 T CB 1.125 69.982 68.868 -0.018 0.000 1.396 199 T HN 0.326 nan 8.240 nan 0.000 0.597 200 G N 0.719 109.368 108.800 -0.251 0.000 2.596 200 G HA2 -0.290 3.672 3.960 0.003 0.000 0.295 200 G HA3 -0.290 3.672 3.960 0.003 0.000 0.295 200 G C 0.367 174.961 174.900 -0.509 0.000 1.240 200 G CA 0.671 45.595 45.100 -0.293 0.000 0.985 200 G HN 0.797 nan 8.290 nan 0.000 0.555 201 D N 1.303 121.463 120.400 -0.399 0.000 2.363 201 D HA 0.089 4.731 4.640 0.003 0.000 0.220 201 D C 0.820 176.924 176.300 -0.327 0.000 0.994 201 D CA 1.049 54.842 54.000 -0.345 0.000 0.890 201 D CB -0.261 40.392 40.800 -0.246 0.000 0.906 201 D HN 0.555 nan 8.370 nan 0.000 0.530 202 H N 0.318 119.288 119.070 -0.165 0.000 2.748 202 H HA -0.140 4.417 4.556 0.003 0.000 0.322 202 H C 0.116 175.309 175.328 -0.225 0.000 1.208 202 H CA 0.424 56.378 56.048 -0.157 0.000 1.151 202 H CB -1.930 27.772 29.762 -0.100 0.000 1.505 202 H HN 0.298 nan 8.280 nan 0.000 0.429 203 Q N 0.310 119.908 119.800 -0.336 0.000 2.492 203 Q HA 0.230 4.572 4.340 0.003 0.000 0.238 203 Q C 1.005 176.868 176.000 -0.228 0.000 1.045 203 Q CA -0.722 54.772 55.803 -0.515 0.000 0.934 203 Q CB 1.151 29.000 28.738 -1.482 0.000 1.276 203 Q HN 0.369 nan 8.270 nan 0.000 0.521 204 L N 0.902 122.090 121.223 -0.060 0.000 2.361 204 L HA 0.227 4.569 4.340 0.003 0.000 0.278 204 L C 0.543 177.633 176.870 0.367 0.000 1.113 204 L CA 0.519 55.439 54.840 0.132 0.000 0.849 204 L CB 0.588 42.731 42.059 0.141 0.000 1.155 204 L HN 0.727 nan 8.230 nan 0.000 0.452 205 A N 4.494 127.518 122.820 0.340 0.000 1.997 205 A HA 0.183 4.505 4.320 0.003 0.000 0.212 205 A C 0.748 178.482 177.584 0.249 0.000 1.178 205 A CA 0.523 52.810 52.037 0.416 0.000 0.698 205 A CB -0.030 19.164 19.000 0.324 0.000 0.842 205 A HN 0.748 nan 8.150 nan 0.000 0.458 206 Q N -2.203 117.753 119.800 0.260 0.000 2.479 206 Q HA 0.582 4.924 4.340 0.003 0.000 0.276 206 Q C -1.945 174.282 176.000 0.379 0.000 0.989 206 Q CA -0.282 55.638 55.803 0.195 0.000 0.864 206 Q CB 1.846 30.512 28.738 -0.121 0.000 1.444 206 Q HN 0.562 nan 8.270 nan 0.000 0.388 207 A N 2.577 125.566 122.820 0.281 0.000 2.515 207 A HA 0.710 5.032 4.320 0.003 0.000 0.298 207 A C -1.831 175.923 177.584 0.283 0.000 1.059 207 A CA -0.499 51.716 52.037 0.296 0.000 0.698 207 A CB 2.362 21.448 19.000 0.142 0.000 1.289 207 A HN 0.610 nan 8.150 nan 0.000 0.404 208 Q N 1.503 121.494 119.800 0.318 0.000 2.331 208 Q HA 0.695 5.037 4.340 0.003 0.000 0.272 208 Q C -2.129 173.985 176.000 0.191 0.000 1.062 208 Q CA -0.575 55.386 55.803 0.263 0.000 0.806 208 Q CB 1.717 30.675 28.738 0.367 0.000 1.312 208 Q HN 0.743 nan 8.270 nan 0.000 0.431 209 L N 3.085 124.405 121.223 0.162 0.000 2.325 209 L HA 0.429 4.771 4.340 0.003 0.000 0.281 209 L C -0.878 176.144 176.870 0.253 0.000 1.004 209 L CA -0.884 54.034 54.840 0.130 0.000 0.823 209 L CB 1.749 43.794 42.059 -0.023 0.000 1.236 209 L HN 0.633 nan 8.230 nan 0.000 0.415 210 D N 2.649 123.190 120.400 0.235 0.000 2.412 210 D HA 0.160 4.802 4.640 0.003 0.000 0.224 210 D C 0.621 177.094 176.300 0.289 0.000 1.093 210 D CA -0.271 53.862 54.000 0.222 0.000 0.850 210 D CB 1.151 42.035 40.800 0.140 0.000 1.046 210 D HN 0.342 nan 8.370 nan 0.000 0.507 211 R N 2.367 123.002 120.500 0.225 0.000 2.317 211 R HA 0.339 4.681 4.340 0.003 0.000 0.208 211 R C 0.221 176.522 176.300 0.002 0.000 0.914 211 R CA 0.365 56.495 56.100 0.051 0.000 1.060 211 R CB 0.019 30.079 30.300 -0.401 0.000 1.015 211 R HN 0.607 nan 8.270 nan 0.000 0.498 212 G N -0.418 108.405 108.800 0.037 0.000 2.697 212 G HA2 -0.146 3.816 3.960 0.003 0.000 0.684 212 G HA3 -0.146 3.816 3.960 0.003 0.000 0.684 212 G C -0.107 174.799 174.900 0.010 0.000 1.274 212 G CA -0.468 44.644 45.100 0.020 0.000 0.806 212 G HN 0.540 nan 8.290 nan 0.000 0.644 213 S N -0.540 115.169 115.700 0.015 0.000 3.427 213 S HA 0.215 4.687 4.470 0.003 0.000 0.373 213 S C 2.502 177.111 174.600 0.014 0.000 0.973 213 S CA 1.674 59.882 58.200 0.012 0.000 1.218 213 S CB -1.382 61.819 63.200 0.003 0.000 0.912 213 S HN 3.166 nan 8.310 nan 0.000 0.483 214 G N 0.079 108.894 108.800 0.026 0.000 2.157 214 G HA2 -0.276 3.686 3.960 0.003 0.000 0.248 214 G HA3 -0.276 3.686 3.960 0.003 0.000 0.248 214 G C -0.210 174.704 174.900 0.023 0.000 0.979 214 G CA 0.060 45.178 45.100 0.030 0.000 0.650 214 G HN 0.864 nan 8.290 nan 0.000 0.529 215 N N 1.312 120.018 118.700 0.011 0.000 2.414 215 N HA 0.531 5.273 4.740 0.003 0.000 0.256 215 N C -0.001 175.522 175.510 0.021 0.000 1.029 215 N CA 0.820 53.866 53.050 -0.007 0.000 0.948 215 N CB 1.513 39.970 38.487 -0.050 0.000 1.102 215 N HN 0.750 nan 8.380 nan 0.000 0.496 216 S N 0.036 115.762 115.700 0.043 0.000 2.588 216 S HA 0.447 4.919 4.470 0.003 0.000 0.269 216 S C -1.222 173.445 174.600 0.111 0.000 1.157 216 S CA -0.850 57.417 58.200 0.112 0.000 0.824 216 S CB 1.901 65.175 63.200 0.123 0.000 1.126 216 S HN 0.210 nan 8.310 nan 0.000 0.464 217 V N 1.062 121.075 119.914 0.166 0.000 2.604 217 V HA 0.769 4.891 4.120 0.003 0.000 0.305 217 V C -1.156 175.005 176.094 0.110 0.000 1.043 217 V CA -0.258 62.114 62.300 0.119 0.000 0.888 217 V CB 1.609 33.514 31.823 0.137 0.000 0.995 217 V HN 1.080 nan 8.190 nan 0.000 0.429 218 Q N 5.659 125.502 119.800 0.071 0.000 2.347 218 Q HA 0.635 4.977 4.340 0.003 0.000 0.271 218 Q C -1.484 174.537 176.000 0.035 0.000 1.064 218 Q CA -0.728 55.116 55.803 0.068 0.000 0.800 218 Q CB 2.211 30.977 28.738 0.047 0.000 1.304 218 Q HN 0.889 nan 8.270 nan 0.000 0.438 219 M N 2.584 122.211 119.600 0.044 0.000 2.321 219 M HA 0.516 4.998 4.480 0.003 0.000 0.315 219 M C -1.578 174.731 176.300 0.015 0.000 1.052 219 M CA -0.180 55.135 55.300 0.024 0.000 0.936 219 M CB 2.361 34.983 32.600 0.037 0.000 1.639 219 M HN 0.570 nan 8.290 nan 0.000 0.433 220 T N 5.802 120.347 114.554 -0.016 0.000 2.792 220 T HA 0.577 4.929 4.350 0.003 0.000 0.280 220 T C -0.610 174.072 174.700 -0.030 0.000 0.990 220 T CA -0.584 61.498 62.100 -0.028 0.000 0.960 220 T CB 0.930 69.756 68.868 -0.070 0.000 0.939 220 T HN 0.578 nan 8.240 nan 0.000 0.439 221 L N 2.982 124.200 121.223 -0.009 0.000 2.331 221 L HA 0.817 5.159 4.340 0.003 0.000 0.275 221 L C 0.372 176.964 176.870 -0.464 0.000 1.022 221 L CA -0.670 54.081 54.840 -0.148 0.000 0.812 221 L CB 1.799 43.869 42.059 0.019 0.000 1.257 221 L HN 0.824 nan 8.230 nan 0.000 0.435 222 S N -0.248 114.971 115.700 -0.802 0.000 2.643 222 S HA 0.451 4.923 4.470 0.003 0.000 0.270 222 S C -0.798 173.180 174.600 -1.036 0.000 1.166 222 S CA -1.079 56.395 58.200 -1.210 0.000 0.815 222 S CB 1.832 64.740 63.200 -0.487 0.000 1.139 222 S HN 0.628 nan 8.310 nan 0.000 0.472 223 K N 0.072 120.057 120.400 -0.691 0.000 3.071 223 K HA -0.119 4.202 4.320 0.003 0.000 0.265 223 K C -0.747 175.774 176.600 -0.133 0.000 1.060 223 K CA 0.857 57.005 56.287 -0.232 0.000 0.767 223 K CB -1.571 30.835 32.500 -0.156 0.000 1.241 223 K HN 0.621 nan 8.250 nan 0.000 0.486 224 W N 1.005 122.332 121.300 0.045 0.000 2.385 224 W HA 0.034 4.697 4.660 0.004 0.000 0.336 224 W C 1.416 177.955 176.519 0.033 0.000 1.351 224 W CA 1.606 58.975 57.345 0.041 0.000 1.295 224 W CB -0.028 29.452 29.460 0.033 0.000 1.239 224 W HN 0.681 nan 8.180 nan 0.000 0.565 225 G N 1.991 110.915 108.800 0.206 0.000 2.159 225 G HA2 -0.324 3.638 3.960 0.003 0.000 0.256 225 G HA3 -0.324 3.638 3.960 0.003 0.000 0.256 225 G C 0.279 175.233 174.900 0.091 0.000 0.977 225 G CA 0.239 45.421 45.100 0.137 0.000 0.652 225 G HN 0.667 nan 8.290 nan 0.000 0.531 226 E N 0.720 120.964 120.200 0.072 0.000 2.442 226 E HA 0.381 4.733 4.350 0.003 0.000 0.262 226 E C 0.174 176.798 176.600 0.040 0.000 1.004 226 E CA -0.122 56.304 56.400 0.044 0.000 0.928 226 E CB 0.678 30.390 29.700 0.021 0.000 0.937 226 E HN 0.396 nan 8.360 nan 0.000 0.446 227 K N 1.938 122.357 120.400 0.031 0.000 2.368 227 K HA 0.193 4.515 4.320 0.003 0.000 0.282 227 K C -0.757 175.858 176.600 0.025 0.000 1.035 227 K CA -0.456 55.848 56.287 0.028 0.000 0.973 227 K CB 1.173 33.685 32.500 0.020 0.000 0.957 227 K HN 0.293 nan 8.250 nan 0.000 0.474 228 V N 3.819 123.751 119.914 0.031 0.000 2.459 228 V HA 0.117 4.239 4.120 0.003 0.000 0.295 228 V C -0.345 175.763 176.094 0.023 0.000 1.029 228 V CA -0.914 61.404 62.300 0.029 0.000 0.874 228 V CB 1.628 33.477 31.823 0.043 0.000 0.985 228 V HN 0.638 nan 8.190 nan 0.000 0.438 229 Q N 3.958 123.760 119.800 0.003 0.000 2.372 229 Q HA 0.599 4.941 4.340 0.003 0.000 0.259 229 Q C -1.021 174.956 176.000 -0.038 0.000 0.993 229 Q CA -0.279 55.514 55.803 -0.017 0.000 0.854 229 Q CB 1.991 30.707 28.738 -0.035 0.000 1.231 229 Q HN 0.533 nan 8.270 nan 0.000 0.462 230 V N 2.104 122.002 119.914 -0.026 0.000 2.668 230 V HA 0.617 4.739 4.120 0.003 0.000 0.304 230 V C -0.049 175.909 176.094 -0.227 0.000 1.071 230 V CA -0.756 61.499 62.300 -0.075 0.000 0.894 230 V CB 2.052 33.922 31.823 0.078 0.000 1.008 230 V HN 0.870 nan 8.190 nan 0.000 0.425 231 T N 0.411 114.651 114.554 -0.523 0.000 2.916 231 T HA 0.568 4.920 4.350 0.003 0.000 0.292 231 T C -0.504 173.440 174.700 -1.261 0.000 1.064 231 T CA -0.947 60.573 62.100 -0.966 0.000 1.011 231 T CB 2.013 70.549 68.868 -0.555 0.000 1.152 231 T HN 0.567 nan 8.240 nan 0.000 0.510 232 K N 1.905 121.414 120.400 -1.483 0.000 2.447 232 K HA 0.220 4.542 4.320 0.003 0.000 0.281 232 K C -2.238 173.875 176.600 -0.812 0.000 1.031 232 K CA -1.232 54.477 56.287 -0.964 0.000 1.019 232 K CB -0.141 32.068 32.500 -0.484 0.000 0.918 232 K HN 0.353 nan 8.250 nan 0.000 0.476 233 P HA 0.074 nan 4.420 nan 0.000 0.268 233 P C -2.562 174.355 177.300 -0.639 0.000 1.208 233 P CA -1.028 61.444 63.100 -1.047 0.000 0.777 233 P CB -0.061 30.715 31.700 -1.539 0.000 0.875 234 P HA 0.064 nan 4.420 nan 0.000 0.271 234 P C -0.853 176.389 177.300 -0.096 0.000 1.226 234 P CA 0.091 63.068 63.100 -0.205 0.000 0.765 234 P CB 0.215 31.850 31.700 -0.109 0.000 0.835 235 V N 0.681 120.558 119.914 -0.062 0.000 2.555 235 V HA 0.637 4.759 4.120 0.003 0.000 0.302 235 V C 0.220 176.325 176.094 0.018 0.000 1.038 235 V CA -1.078 61.232 62.300 0.017 0.000 0.887 235 V CB 1.428 33.277 31.823 0.045 0.000 0.991 235 V HN 0.588 nan 8.190 nan 0.000 0.434 236 S N 3.656 119.377 115.700 0.035 0.000 2.566 236 S HA 0.176 4.648 4.470 0.003 0.000 0.280 236 S C 1.069 175.679 174.600 0.017 0.000 1.343 236 S CA -0.208 58.006 58.200 0.023 0.000 1.036 236 S CB 0.579 63.795 63.200 0.026 0.000 0.866 236 S HN 0.829 nan 8.310 nan 0.000 0.526 237 K N 0.338 120.744 120.400 0.011 0.000 2.052 237 K HA -0.167 4.155 4.320 0.003 0.000 0.215 237 K C 1.186 177.794 176.600 0.012 0.000 1.053 237 K CA 1.083 57.375 56.287 0.009 0.000 0.934 237 K CB -1.024 31.479 32.500 0.006 0.000 0.717 237 K HN 0.641 nan 8.250 nan 0.000 0.450 238 L N 0.000 121.231 121.223 0.013 0.000 2.949 238 L HA 0.000 4.342 4.340 0.003 0.000 0.249 238 L CA 0.000 54.847 54.840 0.013 0.000 0.813 238 L CB 0.000 42.066 42.059 0.011 0.000 0.961 238 L HN 0.000 nan 8.230 nan 0.000 0.502