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 2pof_1_B DATA FIRST_RESID 31 DATA SEQUENCE SDTLRKIVLE EcLPNQQQNQ NPSPcAEVKP NAGYVVLKDL NGPLQYLLXP DATA SEQUENCE TYRINGTESP LLTDPSTPNF FWLAWQARDF XSKKYGQPVP DRAVSLAINS DATA SEQUENCE RTGRTQNHFH IHIScIRPDV REQLDNNLAN ISSRWLPLPG GLRGHEYLAR DATA SEQUENCE RVTESELVQR SPFXXLAEEV PEAREHXGSY GLAXVRQSDN SFVLLATQRN DATA SEQUENCE LLTLNRASAE EIQDHQcEIL 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 31 S HA 0.000 nan 4.470 nan 0.000 0.327 31 S C 0.000 174.600 174.600 0.000 0.000 1.055 31 S CA 0.000 58.202 58.200 0.004 0.000 1.107 31 S CB 0.000 63.209 63.200 0.015 0.000 0.593 32 D N 2.675 123.067 120.400 -0.014 0.000 2.440 32 D HA 0.186 4.826 4.640 0.000 0.000 0.216 32 D C 1.824 178.093 176.300 -0.053 0.000 1.150 32 D CA 1.038 55.023 54.000 -0.026 0.000 0.832 32 D CB 0.901 41.686 40.800 -0.024 0.000 0.992 32 D HN 0.664 nan 8.370 nan 0.000 0.502 33 T N -1.232 113.290 114.554 -0.053 0.000 2.821 33 T HA -0.077 4.273 4.350 0.000 0.000 0.267 33 T C 2.150 176.796 174.700 -0.089 0.000 1.046 33 T CA 0.606 62.667 62.100 -0.065 0.000 1.139 33 T CB -0.318 68.516 68.868 -0.056 0.000 0.871 33 T HN 0.110 nan 8.240 nan 0.000 0.454 34 L N 0.215 121.376 121.223 -0.103 0.000 2.056 34 L HA 0.060 4.400 4.340 0.000 0.000 0.207 34 L C 3.257 180.025 176.870 -0.169 0.000 1.078 34 L CA 1.422 56.189 54.840 -0.122 0.000 0.749 34 L CB -0.536 41.435 42.059 -0.146 0.000 0.901 34 L HN 0.264 nan 8.230 nan 0.000 0.433 35 R N 0.928 121.298 120.500 -0.218 0.000 2.080 35 R HA -0.259 4.081 4.340 0.000 0.000 0.236 35 R C 2.381 178.512 176.300 -0.281 0.000 1.137 35 R CA 2.107 57.944 56.100 -0.439 0.000 0.943 35 R CB -0.160 29.961 30.300 -0.299 0.000 0.846 35 R HN 0.178 nan 8.270 nan 0.000 0.431 36 K N 0.392 120.695 120.400 -0.163 0.000 2.103 36 K HA -0.138 4.182 4.320 0.000 0.000 0.207 36 K C 1.983 178.523 176.600 -0.100 0.000 1.048 36 K CA 1.684 57.904 56.287 -0.111 0.000 0.930 36 K CB -0.115 32.339 32.500 -0.077 0.000 0.716 36 K HN 0.266 nan 8.250 nan 0.000 0.444 37 I N 0.587 121.095 120.570 -0.104 0.000 2.226 37 I HA -0.254 3.916 4.170 0.000 0.000 0.245 37 I C 2.129 178.198 176.117 -0.081 0.000 1.100 37 I CA 0.885 62.137 61.300 -0.081 0.000 1.374 37 I CB -0.147 37.807 38.000 -0.078 0.000 1.057 37 I HN 0.015 nan 8.210 nan 0.000 0.413 38 V N 1.280 121.126 119.914 -0.113 0.000 2.283 38 V HA -0.223 3.897 4.120 0.000 0.000 0.243 38 V C 2.235 178.283 176.094 -0.076 0.000 1.039 38 V CA 1.640 63.885 62.300 -0.092 0.000 1.016 38 V CB -0.532 31.219 31.823 -0.121 0.000 0.650 38 V HN 0.367 nan 8.190 nan 0.000 0.449 39 L N -0.631 120.530 121.223 -0.103 0.000 2.341 39 L HA 0.068 4.408 4.340 0.000 0.000 0.214 39 L C 2.042 178.885 176.870 -0.045 0.000 1.115 39 L CA 1.120 55.922 54.840 -0.063 0.000 0.820 39 L CB -0.464 41.551 42.059 -0.073 0.000 0.944 39 L HN 0.359 nan 8.230 nan 0.000 0.452 40 E N -0.423 119.746 120.200 -0.052 0.000 2.490 40 E HA 0.038 4.388 4.350 0.000 0.000 0.209 40 E C 1.102 177.683 176.600 -0.032 0.000 0.971 40 E CA 0.041 56.419 56.400 -0.037 0.000 0.988 40 E CB 0.704 30.381 29.700 -0.039 0.000 1.029 40 E HN 0.507 nan 8.360 nan 0.000 0.496 41 E N -0.226 119.952 120.200 -0.035 0.000 2.419 41 E HA 0.048 4.398 4.350 0.000 0.000 0.197 41 E C 1.950 178.535 176.600 -0.024 0.000 0.920 41 E CA 0.191 56.574 56.400 -0.029 0.000 1.085 41 E CB 0.091 29.771 29.700 -0.032 0.000 1.084 41 E HN 0.089 nan 8.360 nan 0.000 0.490 42 c N 1.574 120.157 118.600 -0.028 0.000 2.462 42 c HA 0.003 4.573 4.570 0.000 0.000 0.278 42 c C 2.676 176.754 174.090 -0.021 0.000 1.253 42 c CA 0.403 56.717 56.329 -0.024 0.000 1.713 42 c CB -0.799 41.695 42.510 -0.028 0.000 2.049 42 c HN 0.353 nan 8.230 nan 0.000 0.477 43 L N 0.724 121.935 121.223 -0.020 0.000 1.994 43 L HA -0.097 4.243 4.340 0.000 0.000 0.208 43 L C -0.395 176.468 176.870 -0.011 0.000 1.071 43 L CA 1.979 56.812 54.840 -0.012 0.000 0.745 43 L CB -1.535 40.522 42.059 -0.004 0.000 0.892 43 L HN 0.196 nan 8.230 nan 0.000 0.431 44 P HA -0.173 nan 4.420 nan 0.000 0.215 44 P C 0.988 178.283 177.300 -0.008 0.000 1.153 44 P CA 1.568 64.662 63.100 -0.009 0.000 0.853 44 P CB -0.110 31.584 31.700 -0.011 0.000 0.788 45 N N -1.087 117.607 118.700 -0.010 0.000 2.188 45 N HA -0.222 4.518 4.740 0.000 0.000 0.184 45 N C 1.933 177.439 175.510 -0.006 0.000 1.018 45 N CA 0.584 53.630 53.050 -0.007 0.000 0.858 45 N CB -0.026 38.456 38.487 -0.007 0.000 0.989 45 N HN -0.030 nan 8.380 nan 0.000 0.426 46 Q N 0.732 120.527 119.800 -0.009 0.000 2.046 46 Q HA -0.116 4.225 4.340 0.000 0.000 0.200 46 Q C 1.947 177.943 176.000 -0.007 0.000 0.975 46 Q CA 1.512 57.309 55.803 -0.010 0.000 0.836 46 Q CB -0.131 28.596 28.738 -0.019 0.000 0.896 46 Q HN 0.281 nan 8.270 nan 0.000 0.428 47 Q N 0.102 119.898 119.800 -0.007 0.000 2.016 47 Q HA -0.125 4.215 4.340 0.000 0.000 0.200 47 Q C 1.834 177.832 176.000 -0.003 0.000 0.978 47 Q CA 1.709 57.509 55.803 -0.005 0.000 0.833 47 Q CB -0.169 28.567 28.738 -0.004 0.000 0.895 47 Q HN 0.568 nan 8.270 nan 0.000 0.427 48 Q N -0.276 119.522 119.800 -0.003 0.000 2.403 48 Q HA 0.078 4.418 4.340 0.000 0.000 0.203 48 Q C 0.434 176.434 176.000 -0.001 0.000 0.932 48 Q CA 0.246 56.047 55.803 -0.002 0.000 0.945 48 Q CB 0.533 29.269 28.738 -0.003 0.000 1.045 48 Q HN 0.293 nan 8.270 nan 0.000 0.511 49 N N -0.828 117.871 118.700 -0.001 0.000 1.938 49 N HA 0.004 4.744 4.740 0.000 0.000 0.225 49 N C -0.668 174.843 175.510 0.002 0.000 1.400 49 N CA 0.159 53.210 53.050 0.001 0.000 0.772 49 N CB 0.838 39.325 38.487 0.001 0.000 1.124 49 N HN 0.069 nan 8.380 nan 0.000 0.513 50 Q N 0.150 119.951 119.800 0.001 0.000 2.481 50 Q HA -0.181 4.159 4.340 0.000 0.000 0.258 50 Q C -0.626 175.377 176.000 0.006 0.000 0.961 50 Q CA 0.787 56.592 55.803 0.003 0.000 1.121 50 Q CB -1.814 26.927 28.738 0.005 0.000 1.503 50 Q HN 0.217 nan 8.270 nan 0.000 0.544 51 N N 0.452 119.155 118.700 0.004 0.000 2.442 51 N HA 0.213 4.953 4.740 0.000 0.000 0.274 51 N C -1.859 173.654 175.510 0.004 0.000 1.002 51 N CA -2.032 51.023 53.050 0.008 0.000 0.910 51 N CB 1.541 40.033 38.487 0.008 0.000 1.244 51 N HN -0.171 nan 8.380 nan 0.000 0.492 52 P HA -0.058 nan 4.420 nan 0.000 0.225 52 P C 0.108 177.409 177.300 0.000 0.000 1.156 52 P CA 0.364 63.463 63.100 -0.001 0.000 0.787 52 P CB -0.011 31.691 31.700 0.004 0.000 0.802 53 S N 1.900 117.606 115.700 0.010 0.000 2.599 53 S HA 0.002 4.472 4.470 0.000 0.000 0.303 53 S C -1.074 173.524 174.600 -0.003 0.000 1.267 53 S CA -0.650 57.555 58.200 0.009 0.000 1.055 53 S CB -0.471 62.737 63.200 0.013 0.000 0.790 53 S HN 0.173 nan 8.310 nan 0.000 0.500 54 P HA 0.092 nan 4.420 nan 0.000 0.237 54 P C 0.068 177.369 177.300 0.002 0.000 1.178 54 P CA -0.028 63.070 63.100 -0.003 0.000 0.766 54 P CB -0.294 31.396 31.700 -0.015 0.000 0.876 55 c N 0.317 118.914 118.600 -0.005 0.000 2.604 55 c HA 0.448 5.018 4.570 0.000 0.000 0.396 55 c C 2.399 176.491 174.090 0.002 0.000 1.282 55 c CA 0.143 56.466 56.329 -0.011 0.000 2.292 55 c CB 0.313 42.804 42.510 -0.031 0.000 2.633 55 c HN 0.243 nan 8.230 nan 0.000 0.620 56 A N 1.057 123.863 122.820 -0.024 0.000 2.021 56 A HA 0.118 4.438 4.320 0.000 0.000 0.216 56 A C 0.666 178.255 177.584 0.008 0.000 1.163 56 A CA 1.044 53.092 52.037 0.019 0.000 0.676 56 A CB -0.020 18.951 19.000 -0.048 0.000 0.818 56 A HN 0.905 nan 8.150 nan 0.000 0.453 57 E N -1.010 119.126 120.200 -0.107 0.000 2.304 57 E HA 0.524 4.874 4.350 0.000 0.000 0.277 57 E C -2.092 174.437 176.600 -0.118 0.000 0.898 57 E CA -0.435 55.932 56.400 -0.056 0.000 0.764 57 E CB 2.307 31.998 29.700 -0.015 0.000 1.216 57 E HN -0.054 nan 8.360 nan 0.000 0.419 58 V N 5.007 124.846 119.914 -0.125 0.000 2.419 58 V HA 0.404 4.524 4.120 0.000 0.000 0.287 58 V C -0.864 175.107 176.094 -0.205 0.000 1.017 58 V CA -0.860 61.344 62.300 -0.161 0.000 0.844 58 V CB 1.569 33.345 31.823 -0.077 0.000 1.011 58 V HN 0.506 nan 8.190 nan 0.000 0.429 59 K N 6.266 126.443 120.400 -0.370 0.000 2.624 59 K HA 0.348 4.668 4.320 0.000 0.000 0.200 59 K C -2.019 174.481 176.600 -0.166 0.000 1.036 59 K CA -1.949 54.159 56.287 -0.297 0.000 1.029 59 K CB 1.791 34.014 32.500 -0.460 0.000 1.317 59 K HN 0.297 nan 8.250 nan 0.000 0.555 60 P HA -0.165 nan 4.420 nan 0.000 0.219 60 P C 0.405 177.721 177.300 0.028 0.000 1.146 60 P CA 1.177 64.282 63.100 0.008 0.000 0.808 60 P CB 0.463 32.168 31.700 0.007 0.000 0.779 61 N N 0.820 119.529 118.700 0.015 0.000 2.142 61 N HA -0.078 4.662 4.740 0.000 0.000 0.186 61 N C 1.928 177.479 175.510 0.067 0.000 1.023 61 N CA 1.692 54.760 53.050 0.030 0.000 0.852 61 N CB -1.182 37.321 38.487 0.027 0.000 0.998 61 N HN 0.131 nan 8.380 nan 0.000 0.424 62 A N -0.413 122.472 122.820 0.109 0.000 2.067 62 A HA 0.381 4.701 4.320 0.000 0.000 0.217 62 A C 1.453 179.204 177.584 0.279 0.000 1.156 62 A CA 1.041 53.207 52.037 0.215 0.000 0.683 62 A CB -0.433 18.788 19.000 0.369 0.000 0.808 62 A HN 0.364 nan 8.150 nan 0.000 0.455 63 G N -2.094 106.851 108.800 0.242 0.000 2.142 63 G HA2 -0.204 3.756 3.960 0.000 0.000 0.225 63 G HA3 -0.204 3.756 3.960 0.000 0.000 0.225 63 G C -0.097 175.115 174.900 0.521 0.000 1.015 63 G CA 0.532 45.860 45.100 0.379 0.000 0.716 63 G HN 1.714 nan 8.290 nan 0.000 0.508 64 Y N -2.074 118.382 120.300 0.260 0.000 2.655 64 Y HA 0.810 5.360 4.550 -0.000 0.000 0.336 64 Y C -0.345 175.632 175.900 0.128 0.000 1.154 64 Y CA -1.270 56.968 58.100 0.231 0.000 1.055 64 Y CB 1.411 40.040 38.460 0.282 0.000 1.295 64 Y HN 1.054 nan 8.280 nan 0.000 0.465 65 V N -0.417 119.612 119.914 0.192 0.000 3.078 65 V HA 0.904 5.024 4.120 0.000 0.000 0.311 65 V C -1.707 174.480 176.094 0.155 0.000 1.138 65 V CA -1.107 61.221 62.300 0.046 0.000 1.007 65 V CB 1.426 33.261 31.823 0.019 0.000 1.045 65 V HN 0.847 nan 8.190 nan 0.000 0.432 66 V N 3.885 123.801 119.914 0.004 0.000 2.487 66 V HA 0.702 4.822 4.120 0.000 0.000 0.298 66 V C -0.714 175.333 176.094 -0.078 0.000 1.028 66 V CA -0.365 61.874 62.300 -0.102 0.000 0.860 66 V CB 1.431 32.955 31.823 -0.497 0.000 0.991 66 V HN 0.977 nan 8.190 nan 0.000 0.427 67 L N 4.665 125.905 121.223 0.029 0.000 2.410 67 L HA 0.699 5.039 4.340 0.000 0.000 0.270 67 L C -0.440 176.465 176.870 0.058 0.000 0.983 67 L CA -0.689 54.176 54.840 0.042 0.000 0.822 67 L CB 1.818 43.868 42.059 -0.016 0.000 1.285 67 L HN 0.577 nan 8.230 nan 0.000 0.409 68 K N 3.157 123.528 120.400 -0.049 0.000 2.412 68 K HA 0.144 4.464 4.320 0.000 0.000 0.281 68 K C -0.350 176.068 176.600 -0.303 0.000 1.027 68 K CA 0.276 56.277 56.287 -0.476 0.000 0.989 68 K CB 0.288 32.533 32.500 -0.425 0.000 0.935 68 K HN 0.707 nan 8.250 nan 0.000 0.475 69 D N 3.608 123.802 120.400 -0.344 0.000 2.283 69 D HA 0.083 4.723 4.640 0.000 0.000 0.248 69 D C 0.746 176.930 176.300 -0.194 0.000 1.072 69 D CA -0.195 53.675 54.000 -0.217 0.000 0.929 69 D CB 0.933 41.615 40.800 -0.196 0.000 1.182 69 D HN 0.550 nan 8.370 nan 0.000 0.433 70 L N 1.945 123.085 121.223 -0.138 0.000 2.492 70 L HA 0.004 4.344 4.340 0.000 0.000 0.223 70 L C 0.789 177.603 176.870 -0.093 0.000 1.132 70 L CA 0.179 54.956 54.840 -0.104 0.000 0.850 70 L CB -0.263 41.751 42.059 -0.076 0.000 0.966 70 L HN 0.242 nan 8.230 nan 0.000 0.454 71 N N 1.129 119.759 118.700 -0.117 0.000 2.485 71 N HA 0.444 5.184 4.740 0.000 0.000 0.243 71 N C -0.277 175.150 175.510 -0.139 0.000 0.987 71 N CA 0.526 53.511 53.050 -0.107 0.000 0.940 71 N CB 0.800 39.220 38.487 -0.111 0.000 1.122 71 N HN 0.233 nan 8.380 nan 0.000 0.509 72 G N 3.955 112.725 108.800 -0.050 0.000 3.067 72 G HA2 -0.131 3.829 3.960 0.000 0.000 0.686 72 G HA3 -0.131 3.829 3.960 0.000 0.000 0.686 72 G C -2.127 172.758 174.900 -0.025 0.000 1.119 72 G CA -0.842 44.258 45.100 -0.001 0.000 0.790 72 G HN 0.435 nan 8.290 nan 0.000 0.605 73 P HA 0.059 nan 4.420 nan 0.000 0.222 73 P C 1.646 178.957 177.300 0.019 0.000 1.147 73 P CA 0.972 64.081 63.100 0.016 0.000 0.790 73 P CB 0.142 31.873 31.700 0.052 0.000 0.780 74 L N -2.574 118.666 121.223 0.028 0.000 2.920 74 L HA 0.217 4.557 4.340 0.000 0.000 0.257 74 L C 1.065 177.982 176.870 0.078 0.000 1.150 74 L CA -0.247 54.641 54.840 0.080 0.000 0.959 74 L CB 0.017 42.125 42.059 0.082 0.000 1.321 74 L HN -0.067 nan 8.230 nan 0.000 0.555 75 Q N 0.763 120.551 119.800 -0.020 0.000 2.313 75 Q HA 0.151 4.491 4.340 0.000 0.000 0.266 75 Q C -1.495 174.399 176.000 -0.178 0.000 0.989 75 Q CA 0.294 56.084 55.803 -0.021 0.000 0.890 75 Q CB 0.586 29.255 28.738 -0.116 0.000 1.200 75 Q HN 0.114 nan 8.270 nan 0.000 0.396 76 Y N 2.305 122.611 120.300 0.010 0.000 2.602 76 Y HA 0.528 5.078 4.550 -0.000 0.000 0.342 76 Y C -0.533 175.340 175.900 -0.045 0.000 1.029 76 Y CA -0.899 57.185 58.100 -0.027 0.000 1.080 76 Y CB 1.698 40.143 38.460 -0.024 0.000 1.284 76 Y HN 0.480 nan 8.280 nan 0.000 0.485 77 L N 2.933 124.214 121.223 0.096 0.000 2.365 77 L HA 0.571 4.911 4.340 0.000 0.000 0.273 77 L C -0.901 175.990 176.870 0.035 0.000 1.000 77 L CA -0.666 54.175 54.840 0.002 0.000 0.819 77 L CB 2.102 44.111 42.059 -0.085 0.000 1.284 77 L HN 0.498 nan 8.230 nan 0.000 0.418 81 T N -1.962 112.716 114.554 0.206 0.000 3.272 81 T HA 0.401 4.751 4.350 0.000 0.000 0.250 81 T C 0.473 175.371 174.700 0.330 0.000 1.082 81 T CA 0.268 62.509 62.100 0.235 0.000 0.968 81 T CB -1.021 67.974 68.868 0.212 0.000 1.015 81 T HN 0.561 nan 8.240 nan 0.000 0.563 82 Y N -1.883 118.497 120.300 0.134 0.000 2.725 82 Y HA 0.627 5.177 4.550 -0.000 0.000 0.333 82 Y C -0.755 175.242 175.900 0.162 0.000 1.242 82 Y CA -2.135 56.031 58.100 0.110 0.000 1.059 82 Y CB 0.887 39.390 38.460 0.071 0.000 1.306 82 Y HN -0.287 nan 8.280 nan 0.000 0.454 83 R N 2.041 122.642 120.500 0.168 0.000 2.343 83 R HA 0.481 4.821 4.340 0.000 0.000 0.326 83 R C -1.232 175.034 176.300 -0.057 0.000 1.055 83 R CA 0.330 56.481 56.100 0.085 0.000 0.961 83 R CB -0.242 30.126 30.300 0.114 0.000 0.978 83 R HN 0.583 nan 8.270 nan 0.000 0.443 84 I N 2.685 123.158 120.570 -0.160 0.000 2.571 84 I HA 0.095 4.265 4.170 0.000 0.000 0.286 84 I C 0.053 176.104 176.117 -0.110 0.000 1.134 84 I CA -0.725 60.447 61.300 -0.213 0.000 1.052 84 I CB 2.068 39.773 38.000 -0.492 0.000 1.237 84 I HN 0.502 nan 8.210 nan 0.000 0.435 85 N N 3.698 122.391 118.700 -0.013 0.000 2.300 85 N HA 0.122 4.862 4.740 0.000 0.000 0.179 85 N C 0.739 176.271 175.510 0.036 0.000 1.016 85 N CA 0.850 53.919 53.050 0.032 0.000 0.876 85 N CB 0.485 38.996 38.487 0.039 0.000 0.979 85 N HN 0.889 nan 8.380 nan 0.000 0.432 86 G N -1.105 107.731 108.800 0.060 0.000 2.367 86 G HA2 -0.010 3.950 3.960 0.000 0.000 0.272 86 G HA3 -0.010 3.950 3.960 0.000 0.000 0.272 86 G C 0.449 175.404 174.900 0.091 0.000 1.271 86 G CA 0.175 45.296 45.100 0.035 0.000 0.893 86 G HN 0.051 nan 8.290 nan 0.000 0.485 87 T N -0.934 113.662 114.554 0.069 0.000 2.929 87 T HA -0.063 4.287 4.350 0.000 0.000 0.271 87 T C 1.636 176.403 174.700 0.111 0.000 1.085 87 T CA 2.118 64.313 62.100 0.159 0.000 1.125 87 T CB -0.182 68.845 68.868 0.266 0.000 0.874 87 T HN 0.743 nan 8.240 nan 0.000 0.494 88 E N 1.467 121.713 120.200 0.075 0.000 2.502 88 E HA 0.073 4.423 4.350 0.000 0.000 0.194 88 E C 0.637 177.256 176.600 0.030 0.000 1.062 88 E CA -0.008 56.428 56.400 0.059 0.000 0.867 88 E CB -0.207 29.524 29.700 0.050 0.000 0.888 88 E HN 0.420 nan 8.360 nan 0.000 0.510 89 S N 3.121 118.829 115.700 0.012 0.000 2.481 89 S HA 0.129 4.599 4.470 0.000 0.000 0.276 89 S C -1.383 173.207 174.600 -0.017 0.000 1.247 89 S CA -1.366 56.828 58.200 -0.009 0.000 1.053 89 S CB 1.089 64.269 63.200 -0.033 0.000 0.925 89 S HN 0.030 nan 8.310 nan 0.000 0.491 90 P HA -0.073 nan 4.420 nan 0.000 0.228 90 P C 1.209 178.507 177.300 -0.003 0.000 1.151 90 P CA 0.719 63.819 63.100 -0.001 0.000 0.770 90 P CB 0.045 31.747 31.700 0.003 0.000 0.786 91 L N -1.029 120.190 121.223 -0.007 0.000 2.201 91 L HA -0.080 4.260 4.340 0.000 0.000 0.212 91 L C 2.545 179.403 176.870 -0.019 0.000 1.105 91 L CA 0.860 55.703 54.840 0.006 0.000 0.775 91 L CB -0.807 41.271 42.059 0.032 0.000 0.913 91 L HN -0.071 nan 8.230 nan 0.000 0.440 92 L N -0.320 120.856 121.223 -0.078 0.000 2.362 92 L HA -0.110 4.230 4.340 0.000 0.000 0.219 92 L C 2.183 179.056 176.870 0.005 0.000 1.134 92 L CA 1.315 56.074 54.840 -0.136 0.000 0.807 92 L CB -0.679 41.125 42.059 -0.425 0.000 0.927 92 L HN 0.418 nan 8.230 nan 0.000 0.447 93 T N -5.258 109.309 114.554 0.022 0.000 3.163 93 T HA 0.058 4.408 4.350 0.000 0.000 0.252 93 T C 0.442 175.162 174.700 0.033 0.000 1.056 93 T CA -0.419 61.710 62.100 0.049 0.000 0.947 93 T CB -0.083 68.807 68.868 0.037 0.000 1.016 93 T HN 0.044 nan 8.240 nan 0.000 0.554 94 D N 2.418 122.831 120.400 0.023 0.000 2.233 94 D HA 0.224 4.864 4.640 0.000 0.000 0.240 94 D C -1.360 174.946 176.300 0.010 0.000 1.074 94 D CA -2.151 51.857 54.000 0.014 0.000 0.838 94 D CB 2.561 43.367 40.800 0.011 0.000 1.124 94 D HN -0.029 nan 8.370 nan 0.000 0.475 95 P HA -0.157 nan 4.420 nan 0.000 0.219 95 P C 1.055 178.341 177.300 -0.024 0.000 1.146 95 P CA 0.876 63.971 63.100 -0.009 0.000 0.808 95 P CB 0.202 31.895 31.700 -0.012 0.000 0.779 96 S N -2.271 113.416 115.700 -0.022 0.000 2.562 96 S HA 0.027 4.497 4.470 0.000 0.000 0.221 96 S C 0.987 175.567 174.600 -0.035 0.000 0.975 96 S CA 0.033 58.214 58.200 -0.031 0.000 0.918 96 S CB -1.281 61.902 63.200 -0.027 0.000 0.772 96 S HN 0.034 nan 8.310 nan 0.000 0.531 97 T N 4.777 119.316 114.554 -0.025 0.000 2.884 97 T HA 0.366 4.716 4.350 0.000 0.000 0.298 97 T C -2.484 172.125 174.700 -0.152 0.000 0.998 97 T CA -0.910 61.175 62.100 -0.026 0.000 1.124 97 T CB 0.720 69.596 68.868 0.013 0.000 0.931 97 T HN 0.184 nan 8.240 nan 0.000 0.531 98 P HA 0.047 nan 4.420 nan 0.000 0.266 98 P C -0.070 176.823 177.300 -0.678 0.000 1.193 98 P CA -0.287 62.514 63.100 -0.498 0.000 0.770 98 P CB 0.365 31.679 31.700 -0.644 0.000 0.836 99 N N 2.220 120.726 118.700 -0.322 0.000 2.663 99 N HA 0.070 4.810 4.740 0.000 0.000 0.250 99 N C 0.449 175.973 175.510 0.023 0.000 1.129 99 N CA 0.010 53.021 53.050 -0.066 0.000 0.995 99 N CB -0.586 37.932 38.487 0.052 0.000 1.324 99 N HN 0.187 nan 8.380 nan 0.000 0.512 100 F N 1.143 121.247 119.950 0.258 0.000 2.202 100 F HA -0.097 4.430 4.527 -0.000 0.000 0.301 100 F C 1.684 177.610 175.800 0.209 0.000 1.082 100 F CA 0.865 58.984 58.000 0.197 0.000 1.313 100 F CB -0.477 38.617 39.000 0.157 0.000 1.024 100 F HN 0.394 nan 8.300 nan 0.000 0.495 101 F N -1.614 118.592 119.950 0.428 0.000 2.146 101 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 101 F C 2.332 178.253 175.800 0.202 0.000 1.096 101 F CA 1.349 59.510 58.000 0.269 0.000 1.275 101 F CB -0.785 38.303 39.000 0.147 0.000 1.008 101 F HN 0.029 nan 8.300 nan 0.000 0.480 102 W N 0.851 122.272 121.300 0.200 0.000 2.358 102 W HA -0.171 4.489 4.660 0.000 0.000 0.303 102 W C 1.867 178.451 176.519 0.107 0.000 1.208 102 W CA 1.702 59.105 57.345 0.096 0.000 1.274 102 W CB -0.466 29.011 29.460 0.029 0.000 1.138 102 W HN -0.065 nan 8.180 nan 0.000 0.515 103 L N 0.544 121.838 121.223 0.119 0.000 2.046 103 L HA -0.188 4.152 4.340 0.000 0.000 0.208 103 L C 2.721 179.434 176.870 -0.262 0.000 1.077 103 L CA 1.450 56.148 54.840 -0.237 0.000 0.747 103 L CB -1.409 40.498 42.059 -0.253 0.000 0.896 103 L HN 0.095 nan 8.230 nan 0.000 0.432 104 A N -0.609 122.178 122.820 -0.055 0.000 1.972 104 A HA -0.260 4.060 4.320 0.000 0.000 0.219 104 A C 2.176 179.772 177.584 0.020 0.000 1.169 104 A CA 1.266 53.291 52.037 -0.019 0.000 0.635 104 A CB -0.923 18.088 19.000 0.019 0.000 0.810 104 A HN 0.702 nan 8.150 nan 0.000 0.446 105 W N 0.529 121.743 121.300 -0.143 0.000 2.381 105 W HA -0.166 4.493 4.660 -0.001 0.000 0.301 105 W C 1.574 177.982 176.519 -0.184 0.000 1.205 105 W CA 1.759 59.031 57.345 -0.122 0.000 1.285 105 W CB -0.117 29.249 29.460 -0.156 0.000 1.133 105 W HN 0.363 nan 8.180 nan 0.000 0.521 106 Q N 0.468 120.071 119.800 -0.329 0.000 2.291 106 Q HA -0.068 4.272 4.340 0.000 0.000 0.205 106 Q C 2.102 177.939 176.000 -0.272 0.000 0.970 106 Q CA 1.572 57.134 55.803 -0.402 0.000 0.876 106 Q CB -1.171 27.233 28.738 -0.555 0.000 0.935 106 Q HN 0.351 nan 8.270 nan 0.000 0.455 107 A N 1.253 123.961 122.820 -0.187 0.000 2.238 107 A HA -0.045 4.275 4.320 0.000 0.000 0.208 107 A C 1.734 179.319 177.584 0.000 0.000 1.177 107 A CA 0.291 52.343 52.037 0.025 0.000 0.804 107 A CB -0.207 18.800 19.000 0.011 0.000 0.823 107 A HN 0.299 nan 8.150 nan 0.000 0.482 108 R N 0.412 120.780 120.500 -0.220 0.000 2.241 108 R HA -0.066 4.274 4.340 0.000 0.000 0.224 108 R C 0.680 176.859 176.300 -0.203 0.000 1.101 108 R CA 1.520 57.474 56.100 -0.243 0.000 0.995 108 R CB -0.975 29.019 30.300 -0.509 0.000 0.870 108 R HN 0.410 nan 8.270 nan 0.000 0.463 109 D N 0.381 120.637 120.400 -0.240 0.000 2.218 109 D HA -0.108 4.532 4.640 0.000 0.000 0.204 109 D C 0.236 176.344 176.300 -0.321 0.000 0.976 109 D CA 0.886 54.715 54.000 -0.284 0.000 0.853 109 D CB -0.102 40.483 40.800 -0.359 0.000 0.939 109 D HN 0.161 nan 8.370 nan 0.000 0.481 113 K N 1.927 122.340 120.400 0.022 0.000 2.032 113 K HA -0.011 4.309 4.320 0.000 0.000 0.209 113 K C 1.592 178.262 176.600 0.118 0.000 1.048 113 K CA 1.142 57.446 56.287 0.028 0.000 0.927 113 K CB -0.096 32.392 32.500 -0.021 0.000 0.712 113 K HN 0.098 nan 8.250 nan 0.000 0.441 114 K N 0.224 120.751 120.400 0.211 0.000 2.097 114 K HA -0.137 4.183 4.320 0.000 0.000 0.205 114 K C 2.097 178.830 176.600 0.222 0.000 1.050 114 K CA 1.112 57.535 56.287 0.226 0.000 0.938 114 K CB -0.437 32.237 32.500 0.289 0.000 0.718 114 K HN 0.203 nan 8.250 nan 0.000 0.442 115 Y N 0.886 121.228 120.300 0.071 0.000 2.293 115 Y HA -0.098 4.452 4.550 -0.000 0.000 0.291 115 Y C 1.543 177.460 175.900 0.027 0.000 1.137 115 Y CA 1.433 59.560 58.100 0.045 0.000 1.202 115 Y CB -0.175 38.307 38.460 0.037 0.000 0.990 115 Y HN 0.373 nan 8.280 nan 0.000 0.537 116 G N -0.464 108.344 108.800 0.012 0.000 2.194 116 G HA2 -0.208 3.752 3.960 0.000 0.000 0.236 116 G HA3 -0.208 3.752 3.960 0.000 0.000 0.236 116 G C 0.073 174.903 174.900 -0.117 0.000 0.987 116 G CA 0.300 45.350 45.100 -0.083 0.000 0.635 116 G HN 0.579 nan 8.290 nan 0.000 0.520 117 Q N -1.181 118.553 119.800 -0.110 0.000 2.831 117 Q HA 0.647 4.987 4.340 0.000 0.000 0.322 117 Q C -3.401 172.645 176.000 0.078 0.000 0.923 117 Q CA -2.260 53.506 55.803 -0.061 0.000 0.767 117 Q CB 1.274 29.915 28.738 -0.163 0.000 1.469 117 Q HN 0.111 nan 8.270 nan 0.000 0.496 118 P HA 0.156 nan 4.420 nan 0.000 0.281 118 P C -0.925 176.460 177.300 0.142 0.000 1.286 118 P CA -0.184 62.961 63.100 0.075 0.000 0.772 118 P CB 0.800 32.517 31.700 0.028 0.000 0.862 119 V N 7.741 127.727 119.914 0.120 0.000 2.470 119 V HA 0.135 4.255 4.120 0.000 0.000 0.276 119 V C -1.737 174.363 176.094 0.009 0.000 1.040 119 V CA -1.337 60.994 62.300 0.051 0.000 1.008 119 V CB 0.337 32.134 31.823 -0.043 0.000 0.990 119 V HN 0.539 nan 8.190 nan 0.000 0.477 120 P HA 0.086 nan 4.420 nan 0.000 0.266 120 P C 0.392 177.708 177.300 0.026 0.000 1.195 120 P CA -0.115 63.000 63.100 0.025 0.000 0.768 120 P CB 0.546 32.266 31.700 0.033 0.000 0.838 121 D N 1.862 122.295 120.400 0.054 0.000 2.158 121 D HA -0.169 4.471 4.640 0.000 0.000 0.197 121 D C 1.664 178.083 176.300 0.199 0.000 0.995 121 D CA 1.361 55.445 54.000 0.139 0.000 0.846 121 D CB -0.155 40.792 40.800 0.245 0.000 0.941 121 D HN 0.394 nan 8.370 nan 0.000 0.456 122 R N 0.178 120.749 120.500 0.118 0.000 2.241 122 R HA 0.048 4.388 4.340 0.000 0.000 0.224 122 R C 1.849 178.200 176.300 0.085 0.000 1.101 122 R CA 0.942 57.099 56.100 0.095 0.000 0.995 122 R CB -0.039 30.289 30.300 0.047 0.000 0.870 122 R HN 0.093 nan 8.270 nan 0.000 0.463 123 A N 0.714 123.573 122.820 0.064 0.000 2.178 123 A HA 0.118 4.438 4.320 0.000 0.000 0.211 123 A C 0.845 178.466 177.584 0.062 0.000 1.157 123 A CA -0.018 52.040 52.037 0.035 0.000 0.780 123 A CB 0.461 19.450 19.000 -0.019 0.000 0.828 123 A HN -0.014 nan 8.150 nan 0.000 0.476 124 V N 1.511 121.496 119.914 0.117 0.000 2.649 124 V HA 0.497 4.617 4.120 0.000 0.000 0.292 124 V C 0.352 176.615 176.094 0.282 0.000 1.055 124 V CA 0.268 62.664 62.300 0.159 0.000 1.023 124 V CB 1.138 33.003 31.823 0.069 0.000 0.992 124 V HN 0.543 nan 8.190 nan 0.000 0.480 125 S N 4.577 120.429 115.700 0.254 0.000 2.541 125 S HA 0.795 5.265 4.470 0.000 0.000 0.271 125 S C -1.312 173.460 174.600 0.287 0.000 1.133 125 S CA -0.901 57.461 58.200 0.271 0.000 0.876 125 S CB 1.502 64.803 63.200 0.169 0.000 1.105 125 S HN 0.473 nan 8.310 nan 0.000 0.470 126 L N 1.820 123.243 121.223 0.333 0.000 2.341 126 L HA 0.929 5.269 4.340 0.000 0.000 0.278 126 L C -0.156 176.922 176.870 0.347 0.000 1.005 126 L CA -0.851 54.182 54.840 0.322 0.000 0.818 126 L CB 1.805 44.107 42.059 0.404 0.000 1.259 126 L HN 1.031 nan 8.230 nan 0.000 0.418 127 A N 3.980 126.951 122.820 0.251 0.000 2.549 127 A HA 0.833 5.153 4.320 0.000 0.000 0.297 127 A C -1.545 176.145 177.584 0.177 0.000 1.061 127 A CA -0.422 51.770 52.037 0.259 0.000 0.690 127 A CB 2.048 21.165 19.000 0.194 0.000 1.287 127 A HN 0.719 nan 8.150 nan 0.000 0.402 128 I N 1.720 122.391 120.570 0.170 0.000 2.582 128 I HA 0.432 4.602 4.170 0.000 0.000 0.292 128 I C -1.301 174.841 176.117 0.042 0.000 1.066 128 I CA -0.771 60.532 61.300 0.005 0.000 1.053 128 I CB 1.865 39.804 38.000 -0.102 0.000 1.241 128 I HN 0.701 nan 8.210 nan 0.000 0.421 129 N N 4.629 123.308 118.700 -0.035 0.000 2.492 129 N HA 0.345 5.085 4.740 0.000 0.000 0.289 129 N C -0.314 175.185 175.510 -0.019 0.000 1.133 129 N CA -0.397 52.649 53.050 -0.006 0.000 0.961 129 N CB 1.836 40.329 38.487 0.009 0.000 1.186 129 N HN 0.694 nan 8.380 nan 0.000 0.493 130 S N 0.318 116.022 115.700 0.007 0.000 2.633 130 S HA 0.148 4.618 4.470 0.000 0.000 0.257 130 S C 1.303 175.906 174.600 0.005 0.000 1.276 130 S CA -0.424 57.785 58.200 0.015 0.000 0.979 130 S CB 1.111 64.309 63.200 -0.004 0.000 0.996 130 S HN 0.656 nan 8.310 nan 0.000 0.579 131 R N 0.034 120.542 120.500 0.013 0.000 2.096 131 R HA -0.100 4.240 4.340 0.000 0.000 0.235 131 R C 1.947 178.254 176.300 0.013 0.000 1.127 131 R CA 1.898 58.008 56.100 0.017 0.000 0.968 131 R CB -1.076 29.237 30.300 0.022 0.000 0.861 131 R HN 0.921 nan 8.270 nan 0.000 0.440 132 T N -3.740 110.813 114.554 -0.001 0.000 3.169 132 T HA 0.152 4.502 4.350 0.000 0.000 0.250 132 T C 1.133 175.829 174.700 -0.005 0.000 1.111 132 T CA 0.392 62.488 62.100 -0.007 0.000 1.010 132 T CB 0.955 69.808 68.868 -0.024 0.000 0.984 132 T HN 0.292 nan 8.240 nan 0.000 0.537 133 G N 1.452 110.253 108.800 0.001 0.000 3.519 133 G HA2 0.371 4.331 3.960 0.000 0.000 0.269 133 G HA3 0.371 4.331 3.960 0.000 0.000 0.269 133 G C 0.298 175.223 174.900 0.041 0.000 1.028 133 G CA -0.827 44.279 45.100 0.009 0.000 0.809 133 G HN 0.690 nan 8.290 nan 0.000 0.521 134 R N -1.988 118.544 120.500 0.054 0.000 2.855 134 R HA 0.668 5.008 4.340 0.000 0.000 0.266 134 R C -0.357 175.995 176.300 0.087 0.000 1.034 134 R CA -0.479 55.683 56.100 0.103 0.000 0.944 134 R CB 0.813 31.186 30.300 0.122 0.000 1.219 134 R HN -0.131 nan 8.270 nan 0.000 0.474 135 T N -0.713 113.903 114.554 0.104 0.000 2.987 135 T HA 0.134 4.484 4.350 0.000 0.000 0.248 135 T C -0.004 174.731 174.700 0.058 0.000 0.997 135 T CA 0.054 62.192 62.100 0.063 0.000 1.013 135 T CB 0.324 69.219 68.868 0.045 0.000 1.077 135 T HN 0.328 nan 8.240 nan 0.000 0.483 136 Q N 2.447 122.296 119.800 0.081 0.000 2.256 136 Q HA 0.366 4.706 4.340 0.000 0.000 0.254 136 Q C -0.320 175.758 176.000 0.130 0.000 0.916 136 Q CA -0.116 55.719 55.803 0.054 0.000 0.932 136 Q CB 0.872 29.558 28.738 -0.087 0.000 1.207 136 Q HN 0.186 nan 8.270 nan 0.000 0.426 137 N N 1.675 120.434 118.700 0.098 0.000 2.378 137 N HA 0.013 4.753 4.740 0.000 0.000 0.243 137 N C -0.624 174.980 175.510 0.156 0.000 1.137 137 N CA 0.144 53.259 53.050 0.109 0.000 0.862 137 N CB 0.290 38.820 38.487 0.071 0.000 1.116 137 N HN 0.441 nan 8.380 nan 0.000 0.499 138 H N -0.002 119.112 119.070 0.074 0.000 2.589 138 H HA 0.110 4.666 4.556 -0.000 0.000 0.335 138 H C -0.611 174.826 175.328 0.181 0.000 1.019 138 H CA -0.750 55.337 56.048 0.065 0.000 1.213 138 H CB 1.067 30.828 29.762 -0.001 0.000 1.472 138 H HN 0.018 nan 8.280 nan 0.000 0.508 139 F N 7.853 127.548 119.950 -0.425 0.000 2.537 139 F HA -0.110 4.417 4.527 -0.000 0.000 0.402 139 F C -0.272 175.348 175.800 -0.300 0.000 1.005 139 F CA 0.823 58.581 58.000 -0.404 0.000 1.203 139 F CB 0.117 38.752 39.000 -0.609 0.000 0.955 139 F HN 0.573 nan 8.300 nan 0.000 0.547 140 H N 6.219 124.934 119.070 -0.592 0.000 3.026 140 H HA 0.430 4.986 4.556 -0.000 0.000 0.352 140 H C -1.434 173.578 175.328 -0.526 0.000 1.090 140 H CA -1.201 54.598 56.048 -0.414 0.000 1.268 140 H CB 0.512 30.096 29.762 -0.296 0.000 1.816 140 H HN 0.594 nan 8.280 nan 0.000 0.518 141 I N 3.810 124.184 120.570 -0.326 0.000 2.336 141 I HA 0.134 4.304 4.170 0.000 0.000 0.292 141 I C 0.232 176.275 176.117 -0.123 0.000 0.991 141 I CA -0.611 60.516 61.300 -0.288 0.000 1.227 141 I CB 1.024 38.836 38.000 -0.313 0.000 1.366 141 I HN 0.492 nan 8.210 nan 0.000 0.466 142 H N 7.439 126.498 119.070 -0.017 0.000 2.742 142 H HA 0.361 4.916 4.556 -0.000 0.000 0.302 142 H C -0.369 175.020 175.328 0.102 0.000 1.069 142 H CA -0.022 56.072 56.048 0.077 0.000 1.446 142 H CB 1.096 30.937 29.762 0.132 0.000 1.462 142 H HN 0.377 nan 8.280 nan 0.000 0.499 143 I N 2.857 123.553 120.570 0.210 0.000 2.328 143 I HA 0.176 4.346 4.170 0.000 0.000 0.287 143 I C 0.408 176.659 176.117 0.224 0.000 1.012 143 I CA 0.053 61.471 61.300 0.196 0.000 1.195 143 I CB 1.145 39.238 38.000 0.154 0.000 1.350 143 I HN 0.414 nan 8.210 nan 0.000 0.464 144 S N 4.466 120.300 115.700 0.223 0.000 2.724 144 S HA 0.475 4.945 4.470 0.000 0.000 0.278 144 S C -1.041 173.649 174.600 0.151 0.000 1.190 144 S CA -0.507 57.827 58.200 0.223 0.000 0.860 144 S CB 1.105 64.541 63.200 0.394 0.000 1.206 144 S HN 0.582 nan 8.310 nan 0.000 0.507 145 c N 1.907 120.572 118.600 0.109 0.000 2.539 145 c HA 0.568 5.138 4.570 0.000 0.000 0.392 145 c C 0.838 174.939 174.090 0.017 0.000 1.269 145 c CA -0.578 55.775 56.329 0.041 0.000 2.250 145 c CB -0.672 41.835 42.510 -0.004 0.000 2.584 145 c HN 0.721 nan 8.230 nan 0.000 0.589 146 I N 2.066 122.648 120.570 0.020 0.000 2.662 146 I HA 0.273 4.443 4.170 0.000 0.000 0.291 146 I C 0.590 176.690 176.117 -0.027 0.000 1.046 146 I CA -0.273 61.030 61.300 0.004 0.000 1.361 146 I CB 0.426 38.444 38.000 0.030 0.000 1.429 146 I HN 0.663 nan 8.210 nan 0.000 0.558 147 R N 6.752 127.224 120.500 -0.045 0.000 2.543 147 R HA 0.164 4.504 4.340 0.000 0.000 0.277 147 R C -1.800 174.478 176.300 -0.037 0.000 1.074 147 R CA -1.091 54.978 56.100 -0.051 0.000 1.076 147 R CB 0.388 30.651 30.300 -0.062 0.000 0.993 147 R HN 0.462 nan 8.270 nan 0.000 0.459 148 P HA -0.217 nan 4.420 nan 0.000 0.215 148 P C 0.508 177.791 177.300 -0.027 0.000 1.153 148 P CA 1.385 64.470 63.100 -0.024 0.000 0.853 148 P CB 0.168 31.856 31.700 -0.020 0.000 0.788 149 D N -0.812 119.568 120.400 -0.033 0.000 2.144 149 D HA -0.114 4.526 4.640 0.000 0.000 0.199 149 D C 1.805 178.078 176.300 -0.044 0.000 0.984 149 D CA 1.128 55.106 54.000 -0.036 0.000 0.834 149 D CB -1.355 39.422 40.800 -0.038 0.000 0.955 149 D HN 0.034 nan 8.370 nan 0.000 0.465 150 V N 0.517 120.399 119.914 -0.054 0.000 2.358 150 V HA -0.208 3.912 4.120 0.000 0.000 0.246 150 V C 2.750 178.815 176.094 -0.049 0.000 1.047 150 V CA 1.737 63.997 62.300 -0.068 0.000 1.035 150 V CB -0.698 31.074 31.823 -0.084 0.000 0.658 150 V HN 0.130 nan 8.190 nan 0.000 0.452 151 R N 0.933 121.413 120.500 -0.033 0.000 2.096 151 R HA -0.234 4.106 4.340 0.000 0.000 0.240 151 R C 2.193 178.479 176.300 -0.023 0.000 1.139 151 R CA 2.404 58.492 56.100 -0.020 0.000 0.952 151 R CB -0.595 29.699 30.300 -0.011 0.000 0.854 151 R HN 0.621 nan 8.270 nan 0.000 0.436 152 E N -0.296 119.889 120.200 -0.024 0.000 2.072 152 E HA -0.195 4.155 4.350 0.000 0.000 0.191 152 E C 1.989 178.573 176.600 -0.026 0.000 0.985 152 E CA 1.416 57.803 56.400 -0.022 0.000 0.801 152 E CB 0.019 29.707 29.700 -0.021 0.000 0.750 152 E HN 0.519 nan 8.360 nan 0.000 0.452 153 Q N 0.007 119.787 119.800 -0.033 0.000 2.084 153 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 153 Q C 2.378 178.357 176.000 -0.035 0.000 0.978 153 Q CA 1.374 57.156 55.803 -0.035 0.000 0.844 153 Q CB -0.089 28.621 28.738 -0.046 0.000 0.898 153 Q HN 0.362 nan 8.270 nan 0.000 0.426 154 L N 0.639 121.838 121.223 -0.040 0.000 2.056 154 L HA -0.206 4.134 4.340 0.000 0.000 0.207 154 L C 1.856 178.707 176.870 -0.032 0.000 1.078 154 L CA 0.866 55.683 54.840 -0.038 0.000 0.749 154 L CB -0.407 41.629 42.059 -0.039 0.000 0.901 154 L HN 0.190 nan 8.230 nan 0.000 0.433 155 D N 0.236 120.619 120.400 -0.028 0.000 2.092 155 D HA -0.173 4.467 4.640 0.000 0.000 0.193 155 D C 1.788 178.073 176.300 -0.025 0.000 0.994 155 D CA 1.193 55.177 54.000 -0.026 0.000 0.828 155 D CB -0.435 40.352 40.800 -0.021 0.000 0.963 155 D HN 0.274 nan 8.370 nan 0.000 0.450 156 N N 0.824 119.511 118.700 -0.022 0.000 2.585 156 N HA -0.101 4.639 4.740 0.000 0.000 0.188 156 N C 0.790 176.288 175.510 -0.019 0.000 1.102 156 N CA 0.428 53.467 53.050 -0.019 0.000 0.920 156 N CB -0.056 38.422 38.487 -0.016 0.000 0.963 156 N HN 0.138 nan 8.380 nan 0.000 0.447 157 N N 0.328 119.015 118.700 -0.022 0.000 2.204 157 N HA 0.074 4.814 4.740 0.000 0.000 0.219 157 N C 1.322 176.817 175.510 -0.026 0.000 1.151 157 N CA -0.237 52.801 53.050 -0.020 0.000 0.867 157 N CB 0.330 38.807 38.487 -0.017 0.000 1.043 157 N HN 0.073 nan 8.380 nan 0.000 0.516 158 L N 1.134 122.339 121.223 -0.030 0.000 2.081 158 L HA -0.038 4.302 4.340 0.000 0.000 0.212 158 L C 1.681 178.530 176.870 -0.035 0.000 1.080 158 L CA 1.685 56.503 54.840 -0.037 0.000 0.754 158 L CB -0.478 41.558 42.059 -0.039 0.000 0.893 158 L HN 0.116 nan 8.230 nan 0.000 0.433 159 A N -1.504 121.300 122.820 -0.028 0.000 2.251 159 A HA 0.050 4.370 4.320 0.000 0.000 0.209 159 A C 1.645 179.216 177.584 -0.021 0.000 1.187 159 A CA 0.640 52.662 52.037 -0.025 0.000 0.823 159 A CB -0.504 18.484 19.000 -0.020 0.000 0.846 159 A HN 0.579 nan 8.150 nan 0.000 0.486 160 N N -0.409 118.279 118.700 -0.021 0.000 2.407 160 N HA 0.180 4.920 4.740 0.000 0.000 0.182 160 N C 0.136 175.635 175.510 -0.019 0.000 1.079 160 N CA 0.169 53.210 53.050 -0.015 0.000 0.882 160 N CB 0.320 38.802 38.487 -0.007 0.000 1.106 160 N HN 0.414 nan 8.380 nan 0.000 0.461 161 I N 2.220 122.771 120.570 -0.031 0.000 2.436 161 I HA 0.018 4.188 4.170 0.000 0.000 0.289 161 I C 1.003 177.083 176.117 -0.062 0.000 1.083 161 I CA -0.137 61.135 61.300 -0.046 0.000 1.372 161 I CB 0.511 38.475 38.000 -0.059 0.000 1.408 161 I HN 0.023 nan 8.210 nan 0.000 0.516 162 S N 3.424 119.085 115.700 -0.066 0.000 2.718 162 S HA 0.296 4.766 4.470 0.000 0.000 0.292 162 S C 0.960 175.489 174.600 -0.119 0.000 1.125 162 S CA -0.156 58.001 58.200 -0.072 0.000 1.013 162 S CB 1.471 64.644 63.200 -0.045 0.000 1.192 162 S HN 0.646 nan 8.310 nan 0.000 0.535 163 S N -0.702 114.933 115.700 -0.108 0.000 2.593 163 S HA 0.261 4.731 4.470 0.000 0.000 0.217 163 S C 0.506 175.007 174.600 -0.164 0.000 0.966 163 S CA -0.478 57.636 58.200 -0.144 0.000 0.914 163 S CB -0.463 62.680 63.200 -0.095 0.000 0.776 163 S HN 0.575 nan 8.310 nan 0.000 0.523 164 R N 0.477 120.906 120.500 -0.118 0.000 2.494 164 R HA 0.277 4.617 4.340 0.000 0.000 0.305 164 R C -1.379 174.909 176.300 -0.020 0.000 0.959 164 R CA -0.698 55.373 56.100 -0.047 0.000 0.864 164 R CB 0.882 31.197 30.300 0.025 0.000 1.159 164 R HN 0.375 nan 8.270 nan 0.000 0.446 165 W N 4.578 125.871 121.300 -0.012 0.000 2.520 165 W HA 0.068 4.728 4.660 0.001 0.000 0.337 165 W C 0.111 176.635 176.519 0.007 0.000 1.406 165 W CA 0.325 57.667 57.345 -0.005 0.000 1.318 165 W CB 0.057 29.510 29.460 -0.013 0.000 1.338 165 W HN 0.227 nan 8.180 nan 0.000 0.570 166 L N 5.509 126.867 121.223 0.225 0.000 2.393 166 L HA 0.456 4.796 4.340 0.000 0.000 0.260 166 L C -2.253 174.707 176.870 0.151 0.000 1.002 166 L CA -2.709 52.220 54.840 0.149 0.000 0.818 166 L CB 2.245 44.352 42.059 0.081 0.000 1.369 166 L HN 0.018 nan 8.230 nan 0.000 0.412 167 P HA 0.043 nan 4.420 nan 0.000 0.267 167 P C -0.676 176.688 177.300 0.107 0.000 1.205 167 P CA -0.281 62.893 63.100 0.123 0.000 0.765 167 P CB 0.487 32.242 31.700 0.091 0.000 0.828 168 L N 7.350 128.651 121.223 0.129 0.000 2.418 168 L HA 0.282 4.622 4.340 0.000 0.000 0.274 168 L C -2.215 174.696 176.870 0.068 0.000 1.135 168 L CA -1.761 53.134 54.840 0.091 0.000 0.870 168 L CB -0.290 41.829 42.059 0.100 0.000 1.154 168 L HN 0.292 nan 8.230 nan 0.000 0.462 169 P HA 0.203 nan 4.420 nan 0.000 0.263 169 P C 0.623 177.938 177.300 0.025 0.000 1.195 169 P CA 0.944 64.063 63.100 0.031 0.000 0.762 169 P CB 0.700 32.411 31.700 0.018 0.000 0.799 170 G N 2.478 111.295 108.800 0.028 0.000 2.225 170 G HA2 -0.072 3.888 3.960 0.000 0.000 0.254 170 G HA3 -0.072 3.888 3.960 0.000 0.000 0.254 170 G C 0.691 175.609 174.900 0.030 0.000 0.988 170 G CA 0.265 45.377 45.100 0.020 0.000 0.625 170 G HN 0.996 nan 8.290 nan 0.000 0.527 171 G N -0.908 107.926 108.800 0.058 0.000 2.641 171 G HA2 0.077 4.037 3.960 0.000 0.000 0.254 171 G HA3 0.077 4.037 3.960 0.000 0.000 0.254 171 G C -0.261 174.661 174.900 0.036 0.000 1.315 171 G CA 0.156 45.318 45.100 0.104 0.000 0.907 171 G HN 1.474 nan 8.290 nan 0.000 0.572 172 L N -0.399 120.857 121.223 0.056 0.000 2.482 172 L HA 0.606 4.946 4.340 0.000 0.000 0.263 172 L C 0.677 177.538 176.870 -0.014 0.000 0.957 172 L CA -1.154 53.634 54.840 -0.087 0.000 0.836 172 L CB 2.194 44.005 42.059 -0.414 0.000 1.324 172 L HN 0.744 nan 8.230 nan 0.000 0.406 173 R N 1.637 122.092 120.500 -0.076 0.000 3.627 173 R HA -0.215 4.125 4.340 0.000 0.000 0.281 173 R C 0.888 176.994 176.300 -0.324 0.000 1.140 173 R CA 0.924 56.948 56.100 -0.127 0.000 0.761 173 R CB -2.257 28.020 30.300 -0.039 0.000 1.181 173 R HN 1.220 nan 8.270 nan 0.000 0.472 174 G N -0.636 108.036 108.800 -0.214 0.000 2.153 174 G HA2 -0.327 3.634 3.960 0.000 0.000 0.252 174 G HA3 -0.327 3.634 3.960 0.000 0.000 0.252 174 G C -0.047 174.701 174.900 -0.253 0.000 0.994 174 G CA 0.859 45.814 45.100 -0.241 0.000 0.698 174 G HN 0.640 nan 8.290 nan 0.000 0.521 175 H N -0.296 118.846 119.070 0.121 0.000 2.834 175 H HA 0.513 5.069 4.556 0.000 0.000 0.369 175 H C -0.177 175.253 175.328 0.170 0.000 1.174 175 H CA -0.943 55.175 56.048 0.117 0.000 1.165 175 H CB 1.190 31.025 29.762 0.122 0.000 1.820 175 H HN 0.341 nan 8.280 nan 0.000 0.558 176 E N 1.160 121.482 120.200 0.202 0.000 2.229 176 E HA 0.204 4.554 4.350 0.000 0.000 0.283 176 E C -0.929 175.721 176.600 0.084 0.000 1.030 176 E CA -0.126 56.359 56.400 0.142 0.000 0.836 176 E CB 0.772 30.504 29.700 0.052 0.000 1.068 176 E HN 0.328 nan 8.360 nan 0.000 0.401 177 Y N 2.019 122.374 120.300 0.091 0.000 2.425 177 Y HA 0.313 4.864 4.550 0.001 0.000 0.344 177 Y C -0.105 175.879 175.900 0.139 0.000 0.969 177 Y CA -0.662 57.506 58.100 0.113 0.000 1.052 177 Y CB 1.243 39.767 38.460 0.108 0.000 1.215 177 Y HN 0.343 nan 8.280 nan 0.000 0.451 178 L N 3.378 124.788 121.223 0.313 0.000 2.334 178 L HA 0.807 5.147 4.340 0.000 0.000 0.277 178 L C -0.136 177.005 176.870 0.452 0.000 1.075 178 L CA -0.729 54.331 54.840 0.367 0.000 0.804 178 L CB 1.114 43.398 42.059 0.376 0.000 1.174 178 L HN 0.735 nan 8.230 nan 0.000 0.438 179 A N 3.746 126.751 122.820 0.309 0.000 2.393 179 A HA 0.813 5.133 4.320 0.000 0.000 0.306 179 A C -0.905 176.582 177.584 -0.161 0.000 1.050 179 A CA -0.632 51.460 52.037 0.091 0.000 0.724 179 A CB 1.711 20.741 19.000 0.051 0.000 1.248 179 A HN 0.775 nan 8.150 nan 0.000 0.424 180 R N 1.778 121.988 120.500 -0.482 0.000 2.574 180 R HA 0.514 4.854 4.340 0.000 0.000 0.288 180 R C -0.665 175.373 176.300 -0.436 0.000 1.004 180 R CA -0.646 55.050 56.100 -0.674 0.000 0.895 180 R CB 1.463 30.851 30.300 -1.520 0.000 1.191 180 R HN 0.866 nan 8.270 nan 0.000 0.444 181 R N 3.088 123.410 120.500 -0.296 0.000 2.438 181 R HA 0.342 4.683 4.340 0.000 0.000 0.287 181 R C -1.249 174.934 176.300 -0.196 0.000 1.077 181 R CA -0.172 55.813 56.100 -0.192 0.000 1.034 181 R CB 0.966 31.184 30.300 -0.138 0.000 0.993 181 R HN 0.381 nan 8.270 nan 0.000 0.459 182 V N 3.927 123.770 119.914 -0.118 0.000 2.569 182 V HA 0.199 4.319 4.120 0.000 0.000 0.301 182 V C 0.111 176.223 176.094 0.031 0.000 1.044 182 V CA -0.873 61.381 62.300 -0.077 0.000 0.874 182 V CB 1.814 33.573 31.823 -0.106 0.000 1.002 182 V HN 1.012 nan 8.190 nan 0.000 0.424 183 T N 0.388 114.949 114.554 0.012 0.000 2.874 183 T HA 0.361 4.711 4.350 0.000 0.000 0.281 183 T C 0.941 175.705 174.700 0.107 0.000 0.994 183 T CA -0.455 61.673 62.100 0.046 0.000 1.015 183 T CB 1.440 70.311 68.868 0.005 0.000 1.028 183 T HN 0.672 nan 8.240 nan 0.000 0.523 184 E N 0.843 121.134 120.200 0.152 0.000 2.110 184 E HA -0.114 4.237 4.350 0.000 0.000 0.193 184 E C 2.328 178.977 176.600 0.080 0.000 0.988 184 E CA 1.322 57.836 56.400 0.190 0.000 0.804 184 E CB -0.237 29.601 29.700 0.230 0.000 0.745 184 E HN 0.677 nan 8.360 nan 0.000 0.458 185 S N 1.087 116.812 115.700 0.042 0.000 2.402 185 S HA -0.137 4.333 4.470 0.000 0.000 0.229 185 S C 1.790 176.375 174.600 -0.026 0.000 1.021 185 S CA 0.884 59.084 58.200 0.000 0.000 0.974 185 S CB -0.086 63.114 63.200 -0.001 0.000 0.800 185 S HN 0.285 nan 8.310 nan 0.000 0.484 186 E N 0.622 120.810 120.200 -0.020 0.000 2.072 186 E HA -0.048 4.302 4.350 0.000 0.000 0.190 186 E C 2.050 178.618 176.600 -0.053 0.000 0.982 186 E CA 0.607 56.984 56.400 -0.038 0.000 0.803 186 E CB -0.193 29.481 29.700 -0.044 0.000 0.755 186 E HN 0.247 nan 8.360 nan 0.000 0.453 187 L N 0.836 122.029 121.223 -0.051 0.000 2.042 187 L HA -0.177 4.163 4.340 0.000 0.000 0.210 187 L C 2.206 179.007 176.870 -0.116 0.000 1.076 187 L CA 1.305 56.103 54.840 -0.069 0.000 0.749 187 L CB -0.241 41.778 42.059 -0.067 0.000 0.893 187 L HN -0.046 nan 8.230 nan 0.000 0.432 188 V N -0.826 118.989 119.914 -0.166 0.000 2.407 188 V HA -0.329 3.791 4.120 0.000 0.000 0.248 188 V C 2.498 178.467 176.094 -0.208 0.000 1.055 188 V CA 2.018 64.137 62.300 -0.303 0.000 1.049 188 V CB -0.589 31.079 31.823 -0.259 0.000 0.662 188 V HN 0.556 nan 8.190 nan 0.000 0.455 189 Q N -0.766 118.960 119.800 -0.123 0.000 2.062 189 Q HA 0.044 4.385 4.340 0.000 0.000 0.196 189 Q C 0.940 176.904 176.000 -0.061 0.000 0.967 189 Q CA 0.970 56.722 55.803 -0.085 0.000 0.832 189 Q CB 0.281 28.985 28.738 -0.057 0.000 0.899 189 Q HN 0.510 nan 8.270 nan 0.000 0.442 190 R N -0.013 120.461 120.500 -0.043 0.000 2.686 190 R HA 0.297 4.637 4.340 0.000 0.000 0.283 190 R C -0.875 175.433 176.300 0.013 0.000 0.978 190 R CA -0.346 55.750 56.100 -0.006 0.000 0.897 190 R CB 2.087 32.394 30.300 0.011 0.000 1.192 190 R HN 0.110 nan 8.270 nan 0.000 0.457 191 S N 1.590 117.332 115.700 0.070 0.000 2.614 191 S HA 0.240 4.710 4.470 0.000 0.000 0.265 191 S C -1.748 172.902 174.600 0.082 0.000 1.303 191 S CA -1.014 57.266 58.200 0.133 0.000 1.000 191 S CB 1.203 64.583 63.200 0.300 0.000 0.935 191 S HN 0.347 nan 8.310 nan 0.000 0.551 192 P HA 0.013 nan 4.420 nan 0.000 0.218 192 P C 0.063 177.288 177.300 -0.125 0.000 1.148 192 P CA 0.862 63.833 63.100 -0.216 0.000 0.822 192 P CB -0.089 31.196 31.700 -0.691 0.000 0.784 197 A N 0.024 122.744 122.820 -0.166 0.000 2.024 197 A HA -0.092 4.228 4.320 0.000 0.000 0.220 197 A C 1.790 179.327 177.584 -0.078 0.000 1.164 197 A CA 1.936 53.906 52.037 -0.112 0.000 0.643 197 A CB -0.398 18.587 19.000 -0.026 0.000 0.806 197 A HN 0.573 nan 8.150 nan 0.000 0.451 198 E N -0.669 119.506 120.200 -0.041 0.000 2.400 198 E HA -0.004 4.346 4.350 0.000 0.000 0.195 198 E C 1.097 177.695 176.600 -0.003 0.000 1.012 198 E CA 0.694 57.089 56.400 -0.009 0.000 0.875 198 E CB 0.136 29.851 29.700 0.024 0.000 0.859 198 E HN 0.843 nan 8.360 nan 0.000 0.498 199 E N 0.114 120.300 120.200 -0.023 0.000 2.514 199 E HA 0.067 4.417 4.350 0.000 0.000 0.215 199 E C 0.443 176.994 176.600 -0.082 0.000 0.946 199 E CA 0.029 56.441 56.400 0.021 0.000 1.038 199 E CB 1.445 31.280 29.700 0.225 0.000 1.069 199 E HN -0.039 nan 8.360 nan 0.000 0.503 200 V N 0.058 119.820 119.914 -0.254 0.000 2.417 200 V HA 0.503 4.623 4.120 0.000 0.000 0.291 200 V C -2.877 173.127 176.094 -0.151 0.000 1.024 200 V CA -3.043 59.098 62.300 -0.264 0.000 0.861 200 V CB 1.176 32.688 31.823 -0.519 0.000 0.985 200 V HN -0.186 nan 8.190 nan 0.000 0.436 201 P HA 0.183 nan 4.420 nan 0.000 0.264 201 P C 0.404 177.714 177.300 0.016 0.000 1.183 201 P CA 0.676 63.765 63.100 -0.018 0.000 0.763 201 P CB 0.400 32.099 31.700 -0.000 0.000 0.807 202 E N 1.005 121.237 120.200 0.053 0.000 3.991 202 E HA -0.343 4.007 4.350 0.000 0.000 0.331 202 E C 1.459 178.199 176.600 0.233 0.000 0.628 202 E CA 1.438 57.938 56.400 0.168 0.000 1.192 202 E CB -1.809 28.005 29.700 0.189 0.000 1.683 202 E HN 0.511 nan 8.360 nan 0.000 0.416 203 A N 0.468 123.333 122.820 0.075 0.000 1.940 203 A HA -0.230 4.090 4.320 0.000 0.000 0.219 203 A C 1.936 179.519 177.584 -0.003 0.000 1.176 203 A CA 1.990 54.024 52.037 -0.005 0.000 0.631 203 A CB -0.500 18.250 19.000 -0.417 0.000 0.814 203 A HN 0.294 nan 8.150 nan 0.000 0.446 204 R N 0.281 120.758 120.500 -0.038 0.000 2.103 204 R HA -0.205 4.135 4.340 0.000 0.000 0.242 204 R C 1.793 178.058 176.300 -0.058 0.000 1.142 204 R CA 1.914 57.989 56.100 -0.042 0.000 0.960 204 R CB -0.235 30.042 30.300 -0.039 0.000 0.858 204 R HN 0.853 nan 8.270 nan 0.000 0.439 205 E N -1.158 118.967 120.200 -0.125 0.000 2.465 205 E HA 0.021 4.371 4.350 0.000 0.000 0.191 205 E C -0.171 176.100 176.600 -0.548 0.000 1.053 205 E CA 0.120 56.334 56.400 -0.311 0.000 0.869 205 E CB 0.151 29.621 29.700 -0.383 0.000 0.977 205 E HN 0.368 nan 8.360 nan 0.000 0.483 209 S N -0.405 115.364 115.700 0.115 0.000 2.558 209 S HA 0.381 4.851 4.470 0.000 0.000 0.217 209 S C 0.488 174.993 174.600 -0.158 0.000 0.975 209 S CA -0.176 58.004 58.200 -0.034 0.000 0.912 209 S CB -0.145 63.000 63.200 -0.092 0.000 0.776 209 S HN 0.240 nan 8.310 nan 0.000 0.526 210 Y N 1.206 121.503 120.300 -0.005 0.000 2.419 210 Y HA 0.667 5.217 4.550 -0.000 0.000 0.328 210 Y C 0.871 176.771 175.900 0.001 0.000 1.162 210 Y CA -0.295 57.788 58.100 -0.027 0.000 1.174 210 Y CB 1.514 39.959 38.460 -0.024 0.000 1.228 210 Y HN 0.211 nan 8.280 nan 0.000 0.473 211 G N 2.405 111.287 108.800 0.136 0.000 2.495 211 G HA2 0.680 4.640 3.960 0.000 0.000 0.318 211 G HA3 0.680 4.640 3.960 0.000 0.000 0.318 211 G C -2.004 172.997 174.900 0.167 0.000 1.257 211 G CA -0.616 44.555 45.100 0.118 0.000 0.962 211 G HN 0.357 nan 8.290 nan 0.000 0.483 212 L N 0.743 122.085 121.223 0.199 0.000 2.371 212 L HA 0.923 5.263 4.340 0.000 0.000 0.262 212 L C 0.368 177.409 176.870 0.285 0.000 1.006 212 L CA -0.626 54.319 54.840 0.175 0.000 0.818 212 L CB 2.011 44.052 42.059 -0.031 0.000 1.354 212 L HN 0.862 nan 8.230 nan 0.000 0.415 216 R N 2.334 122.855 120.500 0.035 0.000 2.340 216 R HA 0.544 4.884 4.340 0.000 0.000 0.300 216 R C -0.162 176.047 176.300 -0.151 0.000 1.069 216 R CA 0.093 56.046 56.100 -0.245 0.000 0.984 216 R CB 0.791 31.000 30.300 -0.151 0.000 1.003 216 R HN 0.748 nan 8.270 nan 0.000 0.459 217 Q N 1.354 121.016 119.800 -0.231 0.000 2.205 217 Q HA 0.187 4.527 4.340 0.000 0.000 0.249 217 Q C 0.690 176.611 176.000 -0.131 0.000 0.948 217 Q CA -0.145 55.574 55.803 -0.140 0.000 0.895 217 Q CB 1.720 30.379 28.738 -0.132 0.000 1.249 217 Q HN 0.884 nan 8.270 nan 0.000 0.458 218 S N -0.149 115.502 115.700 -0.081 0.000 2.500 218 S HA -0.136 4.334 4.470 0.000 0.000 0.239 218 S C 0.683 175.241 174.600 -0.070 0.000 0.989 218 S CA 1.316 59.478 58.200 -0.063 0.000 0.951 218 S CB -0.221 62.955 63.200 -0.040 0.000 0.759 218 S HN 0.723 nan 8.310 nan 0.000 0.523 219 D N 0.680 121.027 120.400 -0.089 0.000 2.388 219 D HA 0.130 4.770 4.640 0.000 0.000 0.221 219 D C 0.073 176.310 176.300 -0.106 0.000 1.133 219 D CA -0.460 53.491 54.000 -0.081 0.000 0.831 219 D CB -0.933 39.825 40.800 -0.071 0.000 0.962 219 D HN 0.214 nan 8.370 nan 0.000 0.502 220 N N -0.376 118.237 118.700 -0.146 0.000 2.818 220 N HA -0.150 4.590 4.740 0.000 0.000 0.250 220 N C -0.565 174.779 175.510 -0.277 0.000 1.108 220 N CA 1.135 54.071 53.050 -0.191 0.000 0.745 220 N CB -1.775 36.647 38.487 -0.108 0.000 1.104 220 N HN 0.593 nan 8.380 nan 0.000 0.557 221 S N -1.222 114.284 115.700 -0.324 0.000 2.806 221 S HA 0.872 5.342 4.470 0.000 0.000 0.315 221 S C -0.407 173.870 174.600 -0.539 0.000 1.127 221 S CA -0.779 57.226 58.200 -0.324 0.000 0.918 221 S CB 1.979 65.087 63.200 -0.154 0.000 1.240 221 S HN 0.059 nan 8.310 nan 0.000 0.552 222 F N -0.445 119.390 119.950 -0.191 0.000 2.556 222 F HA 0.732 5.260 4.527 0.001 0.000 0.327 222 F C -0.133 175.546 175.800 -0.203 0.000 1.059 222 F CA -0.965 56.894 58.000 -0.236 0.000 0.953 222 F CB 2.050 40.869 39.000 -0.302 0.000 1.227 222 F HN 0.514 nan 8.300 nan 0.000 0.478 223 V N 4.226 124.155 119.914 0.026 0.000 2.487 223 V HA 0.556 4.676 4.120 0.000 0.000 0.298 223 V C -1.126 174.920 176.094 -0.080 0.000 1.028 223 V CA -0.592 61.670 62.300 -0.063 0.000 0.860 223 V CB 1.565 33.353 31.823 -0.058 0.000 0.991 223 V HN 0.620 nan 8.190 nan 0.000 0.427 224 L N 7.113 128.224 121.223 -0.186 0.000 2.309 224 L HA 0.590 4.930 4.340 0.000 0.000 0.282 224 L C -0.780 176.060 176.870 -0.049 0.000 1.036 224 L CA -0.495 54.227 54.840 -0.197 0.000 0.806 224 L CB 1.628 43.468 42.059 -0.364 0.000 1.220 224 L HN 0.526 nan 8.230 nan 0.000 0.429 225 L N 3.557 124.847 121.223 0.111 0.000 2.362 225 L HA 0.789 5.129 4.340 0.000 0.000 0.275 225 L C -0.375 176.740 176.870 0.408 0.000 0.998 225 L CA -0.453 54.574 54.840 0.312 0.000 0.820 225 L CB 1.953 44.177 42.059 0.275 0.000 1.270 225 L HN 0.630 nan 8.230 nan 0.000 0.415 226 A N 1.517 124.614 122.820 0.460 0.000 2.371 226 A HA 0.816 5.136 4.320 0.000 0.000 0.311 226 A C -0.712 176.897 177.584 0.041 0.000 1.068 226 A CA -0.512 51.678 52.037 0.254 0.000 0.744 226 A CB 2.033 21.082 19.000 0.082 0.000 1.239 226 A HN 0.527 nan 8.150 nan 0.000 0.435 227 T N 1.085 115.549 114.554 -0.150 0.000 2.921 227 T HA 0.496 4.846 4.350 0.000 0.000 0.297 227 T C -0.932 173.506 174.700 -0.438 0.000 1.013 227 T CA -0.319 61.468 62.100 -0.522 0.000 0.990 227 T CB 1.179 69.322 68.868 -1.208 0.000 1.023 227 T HN 0.808 nan 8.240 nan 0.000 0.447 228 Q N 3.106 122.564 119.800 -0.569 0.000 2.235 228 Q HA 0.518 4.858 4.340 0.000 0.000 0.256 228 Q C -0.033 175.678 176.000 -0.482 0.000 0.951 228 Q CA -0.943 54.388 55.803 -0.787 0.000 0.890 228 Q CB 1.162 29.304 28.738 -0.993 0.000 1.279 228 Q HN 0.661 nan 8.270 nan 0.000 0.444 229 R N 2.467 122.720 120.500 -0.412 0.000 2.566 229 R HA -0.059 4.281 4.340 0.000 0.000 0.273 229 R C -0.845 175.305 176.300 -0.250 0.000 0.981 229 R CA 0.872 56.804 56.100 -0.279 0.000 1.091 229 R CB 0.289 30.464 30.300 -0.208 0.000 0.924 229 R HN 0.675 nan 8.270 nan 0.000 0.411 230 N N 4.348 122.923 118.700 -0.207 0.000 2.542 230 N HA 0.008 4.748 4.740 0.000 0.000 0.288 230 N C -0.007 175.438 175.510 -0.108 0.000 1.115 230 N CA -0.413 52.544 53.050 -0.154 0.000 0.924 230 N CB 1.189 39.587 38.487 -0.148 0.000 1.526 230 N HN 0.475 nan 8.380 nan 0.000 0.515 231 L N 4.629 125.803 121.223 -0.081 0.000 2.046 231 L HA -0.012 4.328 4.340 0.000 0.000 0.208 231 L C 1.955 178.806 176.870 -0.031 0.000 1.077 231 L CA 1.601 56.410 54.840 -0.053 0.000 0.747 231 L CB -0.440 41.592 42.059 -0.045 0.000 0.896 231 L HN 0.707 nan 8.230 nan 0.000 0.432 232 L N -0.428 120.780 121.223 -0.026 0.000 2.083 232 L HA -0.139 4.201 4.340 0.000 0.000 0.209 232 L C 2.080 178.959 176.870 0.015 0.000 1.083 232 L CA 2.343 57.179 54.840 -0.007 0.000 0.752 232 L CB -0.965 41.089 42.059 -0.007 0.000 0.899 232 L HN 0.629 nan 8.230 nan 0.000 0.433 233 T N -4.230 110.342 114.554 0.029 0.000 3.186 233 T HA 0.212 4.562 4.350 0.000 0.000 0.257 233 T C 0.604 175.385 174.700 0.134 0.000 1.029 233 T CA -0.415 61.744 62.100 0.100 0.000 0.916 233 T CB -0.140 68.841 68.868 0.188 0.000 1.041 233 T HN 0.009 nan 8.240 nan 0.000 0.562 234 L N 1.738 122.987 121.223 0.043 0.000 3.678 234 L HA -0.121 4.219 4.340 0.000 0.000 0.425 234 L C 0.004 176.854 176.870 -0.032 0.000 1.240 234 L CA 0.042 54.898 54.840 0.027 0.000 0.876 234 L CB -2.483 39.617 42.059 0.069 0.000 1.766 234 L HN 0.580 nan 8.230 nan 0.000 0.917 235 N N 0.732 119.317 118.700 -0.192 0.000 2.462 235 N HA 0.251 4.991 4.740 0.000 0.000 0.242 235 N C 1.025 176.360 175.510 -0.291 0.000 1.010 235 N CA -0.287 52.468 53.050 -0.493 0.000 0.939 235 N CB 0.586 38.703 38.487 -0.617 0.000 1.127 235 N HN 0.297 nan 8.380 nan 0.000 0.509 236 R N 2.856 123.222 120.500 -0.223 0.000 2.388 236 R HA 0.241 4.581 4.340 0.000 0.000 0.247 236 R C 0.350 176.563 176.300 -0.144 0.000 0.931 236 R CA 0.159 56.175 56.100 -0.140 0.000 1.082 236 R CB 0.081 30.337 30.300 -0.074 0.000 1.135 236 R HN 0.632 nan 8.270 nan 0.000 0.525 237 A N 1.416 124.107 122.820 -0.215 0.000 2.667 237 A HA -0.181 4.139 4.320 0.000 0.000 0.298 237 A C 0.273 177.808 177.584 -0.081 0.000 1.483 237 A CA 0.912 52.835 52.037 -0.189 0.000 0.738 237 A CB -1.672 17.215 19.000 -0.189 0.000 1.067 237 A HN 0.258 nan 8.150 nan 0.000 0.451 238 S N -0.240 115.432 115.700 -0.046 0.000 2.505 238 S HA 0.607 5.077 4.470 0.000 0.000 0.280 238 S C 1.296 175.945 174.600 0.081 0.000 1.197 238 S CA 0.549 58.758 58.200 0.014 0.000 1.138 238 S CB 0.402 63.610 63.200 0.012 0.000 1.010 238 S HN 1.824 nan 8.310 nan 0.000 0.480 239 A N 3.222 126.111 122.820 0.115 0.000 2.125 239 A HA -0.066 4.254 4.320 0.000 0.000 0.219 239 A C 1.804 179.469 177.584 0.136 0.000 1.156 239 A CA 1.451 53.617 52.037 0.216 0.000 0.671 239 A CB -0.468 18.675 19.000 0.238 0.000 0.794 239 A HN 0.865 nan 8.150 nan 0.000 0.459 240 E N 0.668 120.890 120.200 0.036 0.000 2.333 240 E HA -0.234 4.116 4.350 0.000 0.000 0.198 240 E C 1.752 178.327 176.600 -0.041 0.000 1.007 240 E CA 1.110 57.473 56.400 -0.062 0.000 0.845 240 E CB -0.150 29.402 29.700 -0.246 0.000 0.766 240 E HN 0.898 nan 8.360 nan 0.000 0.507 241 E N 0.839 121.058 120.200 0.031 0.000 2.409 241 E HA -0.182 4.168 4.350 0.000 0.000 0.198 241 E C 2.018 178.615 176.600 -0.004 0.000 1.024 241 E CA 1.064 57.484 56.400 0.034 0.000 0.861 241 E CB -0.651 29.127 29.700 0.130 0.000 0.788 241 E HN 0.602 nan 8.360 nan 0.000 0.521 242 I N -1.579 118.986 120.570 -0.008 0.000 3.684 242 I HA 0.068 4.238 4.170 0.000 0.000 0.304 242 I C 0.473 176.549 176.117 -0.068 0.000 1.278 242 I CA -0.352 60.913 61.300 -0.058 0.000 1.272 242 I CB 0.013 37.964 38.000 -0.082 0.000 1.029 242 I HN -0.078 nan 8.210 nan 0.000 0.458 243 Q N 1.836 121.573 119.800 -0.104 0.000 2.215 243 Q HA 0.381 4.721 4.340 0.000 0.000 0.256 243 Q C -1.073 174.745 176.000 -0.302 0.000 0.972 243 Q CA -0.654 55.044 55.803 -0.176 0.000 0.889 243 Q CB 1.947 30.569 28.738 -0.193 0.000 1.281 243 Q HN 0.187 nan 8.270 nan 0.000 0.456 244 D N -0.161 120.075 120.400 -0.273 0.000 2.421 244 D HA 0.139 4.779 4.640 0.000 0.000 0.254 244 D C -0.021 176.166 176.300 -0.188 0.000 1.238 244 D CA -0.429 53.433 54.000 -0.230 0.000 0.919 244 D CB 0.545 41.283 40.800 -0.104 0.000 1.152 244 D HN 0.489 nan 8.370 nan 0.000 0.552 245 H N 2.155 121.226 119.070 0.002 0.000 2.563 245 H HA 0.013 4.569 4.556 -0.000 0.000 0.272 245 H C 0.879 176.207 175.328 0.000 0.000 1.005 245 H CA 0.591 56.642 56.048 0.006 0.000 1.171 245 H CB 0.436 30.204 29.762 0.010 0.000 1.351 245 H HN 0.505 nan 8.280 nan 0.000 0.602 246 Q N -0.438 119.401 119.800 0.066 0.000 2.424 246 Q HA 0.061 4.401 4.340 0.000 0.000 0.204 246 Q C 0.968 176.979 176.000 0.018 0.000 0.933 246 Q CA 0.060 55.889 55.803 0.042 0.000 0.929 246 Q CB -0.106 28.646 28.738 0.024 0.000 1.037 246 Q HN 0.376 nan 8.270 nan 0.000 0.511 247 c N 1.696 120.297 118.600 0.002 0.000 4.235 247 c HA -0.158 4.412 4.570 0.000 0.000 0.301 247 c C 1.397 175.468 174.090 -0.032 0.000 1.409 247 c CA 0.573 56.884 56.329 -0.031 0.000 2.024 247 c CB -2.357 40.114 42.510 -0.065 0.000 1.286 247 c HN 0.545 nan 8.230 nan 0.000 0.746 248 E N 0.331 120.520 120.200 -0.018 0.000 2.204 248 E HA -0.169 4.181 4.350 0.000 0.000 0.195 248 E C 1.878 178.470 176.600 -0.013 0.000 0.990 248 E CA 1.242 57.636 56.400 -0.010 0.000 0.821 248 E CB 0.048 29.742 29.700 -0.009 0.000 0.750 248 E HN 0.904 nan 8.360 nan 0.000 0.477 249 I N 0.933 121.488 120.570 -0.024 0.000 2.530 249 I HA -0.186 3.984 4.170 0.000 0.000 0.257 249 I C 0.621 176.725 176.117 -0.021 0.000 1.179 249 I CA 0.548 61.836 61.300 -0.021 0.000 1.440 249 I CB 0.212 38.198 38.000 -0.023 0.000 1.087 249 I HN 0.011 nan 8.210 nan 0.000 0.440 250 L N 0.000 121.199 121.223 -0.040 0.000 2.949 250 L HA 0.000 4.340 4.340 0.000 0.000 0.249 250 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 250 L CB 0.000 41.970 42.059 -0.149 0.000 0.961 250 L HN 0.000 nan 8.230 nan 0.000 0.502