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 1vel_1_E DATA FIRST_RESID 1 DATA SEQUENCE MTSFTIPGLS DKKASDVADL LQKQLSTYND LHLTLKHVHW NVVGPNFIGV DATA SEQUENCE HEMIDPQVEL VRGYADEVAE RIATLGKSPK GTPGAIIKDR TWDDYSVERD DATA SEQUENCE TVQAHLAALD LVYNGVIEDT RKSIEKLEDL DLVSQDLLIA HAGELEKFQW DATA SEQUENCE FVRAHLESAG GQLTH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 T N -0.479 114.059 114.554 -0.027 0.000 3.041 2 T HA 0.899 5.249 4.350 0.000 0.000 0.359 2 T C 0.147 174.833 174.700 -0.022 0.000 1.846 2 T CA 0.685 62.758 62.100 -0.045 0.000 1.066 2 T CB 0.192 69.037 68.868 -0.037 0.000 1.774 2 T HN 2.428 nan 8.240 nan 0.000 0.509 3 S N -0.525 115.154 115.700 -0.036 0.000 4.199 3 S HA 0.442 4.912 4.470 0.000 0.000 0.180 3 S C -0.802 173.865 174.600 0.111 0.000 1.034 3 S CA 0.977 59.204 58.200 0.044 0.000 1.276 3 S CB -0.472 62.788 63.200 0.101 0.000 1.471 3 S HN 1.916 nan 8.310 nan 0.000 0.439 4 F N 1.212 121.163 119.950 0.001 0.000 2.620 4 F HA 0.928 5.455 4.527 0.000 0.000 0.320 4 F C -0.461 175.340 175.800 0.001 0.000 1.069 4 F CA -0.080 57.920 58.000 0.001 0.000 0.953 4 F CB 1.584 40.586 39.000 0.002 0.000 1.322 4 F HN 0.087 nan 8.300 nan 0.000 0.479 5 T N 1.005 115.727 114.554 0.280 0.000 2.677 5 T HA 0.447 4.797 4.350 0.000 0.000 0.305 5 T C -1.267 173.558 174.700 0.207 0.000 1.569 5 T CA -0.832 61.353 62.100 0.141 0.000 0.984 5 T CB 0.966 69.831 68.868 -0.005 0.000 1.629 5 T HN 0.756 nan 8.240 nan 0.000 0.494 6 I N 3.013 123.659 120.570 0.127 0.000 2.683 6 I HA 0.197 4.367 4.170 0.000 0.000 0.286 6 I C -1.984 174.172 176.117 0.065 0.000 1.175 6 I CA -1.460 59.896 61.300 0.094 0.000 1.429 6 I CB 0.701 38.738 38.000 0.061 0.000 1.371 6 I HN 0.448 nan 8.210 nan 0.000 0.569 7 P HA 0.053 nan 4.420 nan 0.000 0.260 7 P C 0.633 177.948 177.300 0.026 0.000 1.207 7 P CA 0.644 63.766 63.100 0.037 0.000 0.780 7 P CB 0.370 32.087 31.700 0.027 0.000 0.789 8 G N 2.318 111.132 108.800 0.022 0.000 2.192 8 G HA2 -0.148 3.812 3.960 0.000 0.000 0.193 8 G HA3 -0.148 3.812 3.960 0.000 0.000 0.193 8 G C -0.325 174.582 174.900 0.012 0.000 0.999 8 G CA -0.612 44.496 45.100 0.014 0.000 0.659 8 G HN 0.449 nan 8.290 nan 0.000 0.503 9 L N 2.045 123.277 121.223 0.015 0.000 2.365 9 L HA 0.657 4.997 4.340 0.000 0.000 0.273 9 L C 0.891 177.765 176.870 0.006 0.000 1.000 9 L CA -0.659 54.186 54.840 0.008 0.000 0.819 9 L CB 2.105 44.169 42.059 0.008 0.000 1.284 9 L HN 0.349 nan 8.230 nan 0.000 0.418 10 S N -0.361 115.339 115.700 -0.000 0.000 2.580 10 S HA 0.110 4.580 4.470 0.000 0.000 0.274 10 S C 0.405 174.998 174.600 -0.011 0.000 1.329 10 S CA -0.616 57.582 58.200 -0.004 0.000 1.036 10 S CB 1.234 64.431 63.200 -0.005 0.000 0.919 10 S HN 0.641 nan 8.310 nan 0.000 0.515 11 D N 1.264 121.656 120.400 -0.014 0.000 2.228 11 D HA -0.100 4.540 4.640 0.000 0.000 0.203 11 D C 1.747 178.031 176.300 -0.027 0.000 0.988 11 D CA 1.050 55.034 54.000 -0.027 0.000 0.864 11 D CB 0.062 40.845 40.800 -0.028 0.000 0.928 11 D HN 0.402 nan 8.370 nan 0.000 0.469 12 K N 0.929 121.317 120.400 -0.020 0.000 1.984 12 K HA -0.067 4.253 4.320 0.000 0.000 0.209 12 K C 1.860 178.448 176.600 -0.019 0.000 1.046 12 K CA 0.976 57.252 56.287 -0.019 0.000 0.934 12 K CB -0.090 32.402 32.500 -0.014 0.000 0.717 12 K HN 0.013 nan 8.250 nan 0.000 0.438 13 K N 0.539 120.929 120.400 -0.016 0.000 2.044 13 K HA -0.149 4.171 4.320 0.000 0.000 0.210 13 K C 2.157 178.746 176.600 -0.019 0.000 1.049 13 K CA 1.394 57.672 56.287 -0.015 0.000 0.927 13 K CB -0.443 32.050 32.500 -0.011 0.000 0.713 13 K HN 0.207 nan 8.250 nan 0.000 0.443 14 A N 1.404 124.211 122.820 -0.021 0.000 1.892 14 A HA -0.206 4.114 4.320 0.000 0.000 0.218 14 A C 2.482 180.045 177.584 -0.034 0.000 1.188 14 A CA 2.345 54.366 52.037 -0.027 0.000 0.631 14 A CB -0.713 18.266 19.000 -0.036 0.000 0.822 14 A HN 0.272 nan 8.150 nan 0.000 0.447 15 S N -0.079 115.598 115.700 -0.037 0.000 2.348 15 S HA -0.161 4.309 4.470 0.000 0.000 0.221 15 S C 1.707 176.289 174.600 -0.030 0.000 1.033 15 S CA 1.412 59.589 58.200 -0.038 0.000 1.010 15 S CB -0.498 62.680 63.200 -0.036 0.000 0.891 15 S HN 0.607 nan 8.310 nan 0.000 0.442 16 D N 0.899 121.284 120.400 -0.025 0.000 2.149 16 D HA -0.076 4.564 4.640 0.000 0.000 0.198 16 D C 1.984 178.271 176.300 -0.022 0.000 0.990 16 D CA 0.720 54.708 54.000 -0.021 0.000 0.839 16 D CB -0.417 40.372 40.800 -0.018 0.000 0.948 16 D HN 0.203 nan 8.370 nan 0.000 0.460 17 V N 1.214 121.115 119.914 -0.022 0.000 2.270 17 V HA -0.201 3.919 4.120 0.000 0.000 0.245 17 V C 2.546 178.627 176.094 -0.022 0.000 1.043 17 V CA 1.744 64.031 62.300 -0.022 0.000 1.014 17 V CB -0.822 30.989 31.823 -0.019 0.000 0.645 17 V HN 0.180 nan 8.190 nan 0.000 0.447 18 A N 0.125 122.931 122.820 -0.023 0.000 1.940 18 A HA -0.291 4.029 4.320 0.000 0.000 0.219 18 A C 1.868 179.439 177.584 -0.021 0.000 1.176 18 A CA 2.327 54.351 52.037 -0.021 0.000 0.631 18 A CB -0.757 18.225 19.000 -0.030 0.000 0.814 18 A HN 0.575 nan 8.150 nan 0.000 0.446 19 D N -0.550 119.836 120.400 -0.023 0.000 2.264 19 D HA -0.025 4.615 4.640 0.000 0.000 0.208 19 D C 1.758 178.046 176.300 -0.021 0.000 0.966 19 D CA 0.532 54.519 54.000 -0.022 0.000 0.864 19 D CB -0.052 40.735 40.800 -0.022 0.000 0.933 19 D HN 0.447 nan 8.370 nan 0.000 0.499 20 L N -0.245 120.964 121.223 -0.023 0.000 2.084 20 L HA 0.005 4.345 4.340 0.000 0.000 0.202 20 L C 2.128 178.978 176.870 -0.034 0.000 1.074 20 L CA 0.522 55.346 54.840 -0.026 0.000 0.757 20 L CB -0.180 41.862 42.059 -0.028 0.000 0.918 20 L HN 0.082 nan 8.230 nan 0.000 0.444 21 L N -0.348 120.857 121.223 -0.029 0.000 2.191 21 L HA -0.229 4.111 4.340 0.000 0.000 0.212 21 L C 2.558 179.414 176.870 -0.025 0.000 1.103 21 L CA 0.870 55.694 54.840 -0.027 0.000 0.769 21 L CB -0.444 41.611 42.059 -0.005 0.000 0.908 21 L HN 0.346 nan 8.230 nan 0.000 0.438 22 Q N 0.873 120.663 119.800 -0.017 0.000 2.119 22 Q HA -0.202 4.138 4.340 0.000 0.000 0.201 22 Q C 2.130 178.118 176.000 -0.019 0.000 0.972 22 Q CA 1.609 57.405 55.803 -0.011 0.000 0.847 22 Q CB -0.099 28.633 28.738 -0.010 0.000 0.903 22 Q HN 0.230 nan 8.270 nan 0.000 0.433 23 K N -0.556 119.830 120.400 -0.025 0.000 2.217 23 K HA -0.154 4.166 4.320 0.000 0.000 0.202 23 K C 1.927 178.504 176.600 -0.039 0.000 1.051 23 K CA 1.156 57.435 56.287 -0.013 0.000 0.952 23 K CB 0.161 32.662 32.500 0.001 0.000 0.736 23 K HN 0.199 nan 8.250 nan 0.000 0.453 24 Q N 0.994 120.729 119.800 -0.108 0.000 2.123 24 Q HA -0.118 4.222 4.340 0.000 0.000 0.199 24 Q C 1.938 177.710 176.000 -0.381 0.000 0.966 24 Q CA 1.002 56.635 55.803 -0.283 0.000 0.845 24 Q CB -0.228 28.346 28.738 -0.273 0.000 0.907 24 Q HN 0.261 nan 8.270 nan 0.000 0.439 25 L N -0.151 120.986 121.223 -0.142 0.000 1.970 25 L HA -0.164 4.176 4.340 0.000 0.000 0.212 25 L C 2.074 178.965 176.870 0.036 0.000 1.071 25 L CA 2.392 57.230 54.840 -0.002 0.000 0.751 25 L CB -1.176 40.916 42.059 0.054 0.000 0.889 25 L HN 0.148 nan 8.230 nan 0.000 0.432 26 S N -1.079 114.638 115.700 0.029 0.000 2.419 26 S HA -0.194 4.276 4.470 0.000 0.000 0.235 26 S C 1.776 176.456 174.600 0.134 0.000 1.019 26 S CA 1.525 59.761 58.200 0.059 0.000 0.982 26 S CB -0.578 62.632 63.200 0.016 0.000 0.789 26 S HN 0.647 nan 8.310 nan 0.000 0.490 27 T N 0.858 115.480 114.554 0.114 0.000 2.737 27 T HA -0.047 4.303 4.350 0.000 0.000 0.265 27 T C 1.407 176.187 174.700 0.133 0.000 1.038 27 T CA 1.137 63.340 62.100 0.172 0.000 1.144 27 T CB -0.381 68.445 68.868 -0.072 0.000 0.866 27 T HN 0.540 nan 8.240 nan 0.000 0.434 28 Y N 1.608 121.968 120.300 0.100 0.000 2.114 28 Y HA -0.143 4.407 4.550 0.000 0.000 0.284 28 Y C 2.865 178.830 175.900 0.107 0.000 1.143 28 Y CA 0.371 58.529 58.100 0.097 0.000 1.135 28 Y CB -0.184 38.359 38.460 0.139 0.000 0.980 28 Y HN 0.154 nan 8.280 nan 0.000 0.499 29 N N 0.312 119.170 118.700 0.263 0.000 2.104 29 N HA -0.220 4.520 4.740 0.000 0.000 0.190 29 N C 1.502 176.883 175.510 -0.215 0.000 1.024 29 N CA 1.574 54.635 53.050 0.018 0.000 0.853 29 N CB -0.570 37.966 38.487 0.081 0.000 1.008 29 N HN 0.444 nan 8.380 nan 0.000 0.424 30 D N 0.876 121.279 120.400 0.005 0.000 2.117 30 D HA -0.115 4.525 4.640 0.000 0.000 0.198 30 D C 2.096 178.386 176.300 -0.017 0.000 0.982 30 D CA 0.360 54.386 54.000 0.043 0.000 0.828 30 D CB -0.008 40.968 40.800 0.292 0.000 0.967 30 D HN 0.081 nan 8.370 nan 0.000 0.464 31 L N 1.064 122.293 121.223 0.010 0.000 1.994 31 L HA -0.194 4.146 4.340 0.000 0.000 0.208 31 L C 2.426 179.252 176.870 -0.074 0.000 1.071 31 L CA 2.503 57.318 54.840 -0.040 0.000 0.745 31 L CB -1.224 40.820 42.059 -0.024 0.000 0.892 31 L HN 0.258 nan 8.230 nan 0.000 0.431 32 H N -2.260 116.778 119.070 -0.054 0.000 2.524 32 H HA -0.017 4.539 4.556 0.000 0.000 0.282 32 H C 1.813 177.068 175.328 -0.123 0.000 1.016 32 H CA 1.487 57.462 56.048 -0.121 0.000 1.270 32 H CB -0.614 29.069 29.762 -0.132 0.000 1.394 32 H HN 0.402 nan 8.280 nan 0.000 0.568 33 L N -0.016 120.972 121.223 -0.391 0.000 2.095 33 L HA -0.053 4.287 4.340 0.000 0.000 0.204 33 L C 2.315 179.089 176.870 -0.160 0.000 1.080 33 L CA 1.415 56.124 54.840 -0.218 0.000 0.759 33 L CB -0.441 41.495 42.059 -0.204 0.000 0.914 33 L HN 0.334 nan 8.230 nan 0.000 0.439 34 T N 0.252 114.711 114.554 -0.159 0.000 2.788 34 T HA -0.150 4.200 4.350 0.000 0.000 0.268 34 T C 1.863 176.412 174.700 -0.251 0.000 1.044 34 T CA 1.013 62.995 62.100 -0.196 0.000 1.139 34 T CB -0.135 68.623 68.868 -0.184 0.000 0.867 34 T HN 0.007 nan 8.240 nan 0.000 0.454 35 L N 0.793 121.892 121.223 -0.206 0.000 2.056 35 L HA 0.068 4.408 4.340 0.000 0.000 0.207 35 L C 2.317 179.001 176.870 -0.310 0.000 1.078 35 L CA 1.693 56.410 54.840 -0.205 0.000 0.749 35 L CB -0.644 41.314 42.059 -0.168 0.000 0.901 35 L HN 0.033 nan 8.230 nan 0.000 0.433 36 K N -1.566 118.592 120.400 -0.404 0.000 2.103 36 K HA -0.184 4.136 4.320 0.000 0.000 0.204 36 K C 2.221 178.145 176.600 -1.127 0.000 1.052 36 K CA 1.092 56.928 56.287 -0.751 0.000 0.945 36 K CB -0.257 31.819 32.500 -0.707 0.000 0.722 36 K HN 0.390 nan 8.250 nan 0.000 0.443 37 H N -0.606 118.010 119.070 -0.757 0.000 2.352 37 H HA -0.086 4.470 4.556 0.000 0.000 0.299 37 H C 1.510 176.699 175.328 -0.232 0.000 1.097 37 H CA 2.066 57.886 56.048 -0.380 0.000 1.311 37 H CB 0.021 29.714 29.762 -0.115 0.000 1.377 37 H HN -0.016 nan 8.280 nan 0.000 0.504 38 V N -0.033 119.712 119.914 -0.282 0.000 2.323 38 V HA -0.236 3.884 4.120 0.000 0.000 0.244 38 V C 2.272 178.193 176.094 -0.289 0.000 1.041 38 V CA 2.066 64.151 62.300 -0.358 0.000 1.025 38 V CB -0.853 30.817 31.823 -0.255 0.000 0.656 38 V HN 0.581 nan 8.190 nan 0.000 0.451 39 H N -0.468 118.369 119.070 -0.388 0.000 2.368 39 H HA -0.266 4.290 4.556 0.000 0.000 0.292 39 H C 1.955 177.306 175.328 0.039 0.000 1.117 39 H CA 2.790 58.659 56.048 -0.297 0.000 1.231 39 H CB -0.135 29.306 29.762 -0.534 0.000 1.359 39 H HN 0.506 nan 8.280 nan 0.000 0.490 40 W N -0.132 121.177 121.300 0.014 0.000 2.525 40 W HA 0.105 4.765 4.660 0.000 0.000 0.288 40 W C 1.175 177.667 176.519 -0.046 0.000 1.200 40 W CA 0.531 57.865 57.345 -0.018 0.000 1.349 40 W CB -0.981 28.474 29.460 -0.008 0.000 1.102 40 W HN 0.281 nan 8.180 nan 0.000 0.558 41 N N 0.100 118.845 118.700 0.075 0.000 2.346 41 N HA 0.127 4.867 4.740 0.000 0.000 0.225 41 N C -0.366 175.165 175.510 0.034 0.000 1.144 41 N CA -0.032 53.042 53.050 0.040 0.000 0.837 41 N CB 0.314 38.809 38.487 0.013 0.000 1.069 41 N HN -0.292 nan 8.380 nan 0.000 0.487 42 V N 0.918 120.871 119.914 0.065 0.000 2.612 42 V HA 0.571 4.691 4.120 0.000 0.000 0.301 42 V C 0.311 176.594 176.094 0.314 0.000 1.046 42 V CA -0.757 61.631 62.300 0.146 0.000 0.946 42 V CB 1.536 33.392 31.823 0.056 0.000 1.003 42 V HN 0.042 nan 8.190 nan 0.000 0.459 43 V N 0.810 120.873 119.914 0.248 0.000 3.202 43 V HA 1.147 5.267 4.120 0.000 0.000 0.306 43 V C -0.199 175.984 176.094 0.147 0.000 1.283 43 V CA 0.025 62.414 62.300 0.149 0.000 1.065 43 V CB 1.461 33.306 31.823 0.036 0.000 1.079 43 V HN 1.859 nan 8.190 nan 0.000 0.448 44 G N 0.985 109.834 108.800 0.081 0.000 2.354 44 G HA2 0.213 4.173 3.960 0.000 0.000 0.582 44 G HA3 0.213 4.173 3.960 0.000 0.000 0.582 44 G C -2.739 172.210 174.900 0.083 0.000 1.316 44 G CA 0.029 45.175 45.100 0.076 0.000 0.995 44 G HN 0.754 nan 8.290 nan 0.000 0.573 45 P HA 0.083 nan 4.420 nan 0.000 0.225 45 P C 1.112 178.461 177.300 0.082 0.000 1.156 45 P CA 1.345 64.479 63.100 0.057 0.000 0.787 45 P CB 0.063 31.783 31.700 0.034 0.000 0.802 46 N N -1.136 117.620 118.700 0.094 0.000 2.273 46 N HA 0.000 4.740 4.740 0.000 0.000 0.231 46 N C 0.992 176.565 175.510 0.105 0.000 1.134 46 N CA -0.534 52.566 53.050 0.085 0.000 0.856 46 N CB -1.148 37.378 38.487 0.065 0.000 1.068 46 N HN 0.039 nan 8.380 nan 0.000 0.510 47 F N 1.838 121.786 119.950 -0.004 0.000 2.025 47 F HA -0.283 4.245 4.527 0.000 0.000 0.297 47 F C 1.970 177.779 175.800 0.015 0.000 1.171 47 F CA 1.594 59.588 58.000 -0.011 0.000 1.204 47 F CB -0.589 38.387 39.000 -0.039 0.000 0.948 47 F HN 0.050 nan 8.300 nan 0.000 0.512 48 I N 1.238 121.784 120.570 -0.040 0.000 2.181 48 I HA -0.258 3.912 4.170 0.000 0.000 0.247 48 I C 2.574 178.620 176.117 -0.119 0.000 1.081 48 I CA 2.000 63.212 61.300 -0.147 0.000 1.340 48 I CB -1.431 36.629 38.000 0.098 0.000 1.036 48 I HN 0.402 nan 8.210 nan 0.000 0.417 49 G N -0.793 107.974 108.800 -0.055 0.000 2.459 49 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 49 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 49 G C 1.650 176.502 174.900 -0.081 0.000 1.183 49 G CA 1.255 46.330 45.100 -0.042 0.000 0.776 49 G HN 0.372 nan 8.290 nan 0.000 0.552 50 V N 0.373 120.208 119.914 -0.131 0.000 2.591 50 V HA -0.095 4.025 4.120 0.000 0.000 0.249 50 V C 2.326 178.320 176.094 -0.167 0.000 1.053 50 V CA 1.937 64.131 62.300 -0.177 0.000 1.068 50 V CB -0.565 31.124 31.823 -0.224 0.000 0.689 50 V HN 0.565 nan 8.190 nan 0.000 0.462 51 H N 1.457 120.282 119.070 -0.408 0.000 2.289 51 H HA -0.194 4.362 4.556 0.000 0.000 0.296 51 H C 2.237 177.514 175.328 -0.086 0.000 1.091 51 H CA 2.495 58.265 56.048 -0.463 0.000 1.274 51 H CB 0.032 29.227 29.762 -0.945 0.000 1.364 51 H HN 0.563 nan 8.280 nan 0.000 0.490 52 E N -0.134 119.978 120.200 -0.146 0.000 2.076 52 E HA -0.133 4.217 4.350 0.000 0.000 0.190 52 E C 2.364 178.933 176.600 -0.052 0.000 0.979 52 E CA 0.757 57.101 56.400 -0.094 0.000 0.807 52 E CB -0.173 29.513 29.700 -0.024 0.000 0.761 52 E HN 0.517 nan 8.360 nan 0.000 0.454 53 M N 1.093 120.681 119.600 -0.019 0.000 2.255 53 M HA -0.224 4.256 4.480 0.000 0.000 0.259 53 M C 1.840 178.239 176.300 0.164 0.000 1.071 53 M CA 1.537 56.878 55.300 0.069 0.000 1.074 53 M CB -0.078 32.543 32.600 0.035 0.000 1.384 53 M HN 0.116 nan 8.290 nan 0.000 0.415 54 I N -0.249 120.360 120.570 0.064 0.000 2.333 54 I HA -0.243 3.927 4.170 0.000 0.000 0.246 54 I C 1.757 177.757 176.117 -0.195 0.000 1.106 54 I CA 0.818 62.125 61.300 0.010 0.000 1.411 54 I CB -0.628 37.350 38.000 -0.036 0.000 1.082 54 I HN 0.221 nan 8.210 nan 0.000 0.420 55 D N 1.305 121.547 120.400 -0.263 0.000 2.126 55 D HA -0.169 4.471 4.640 0.000 0.000 0.190 55 D C -0.508 175.645 176.300 -0.245 0.000 1.001 55 D CA 1.701 55.505 54.000 -0.328 0.000 0.841 55 D CB -1.627 38.999 40.800 -0.290 0.000 0.949 55 D HN 0.217 nan 8.370 nan 0.000 0.446 56 P HA -0.137 nan 4.420 nan 0.000 0.218 56 P C 1.304 178.459 177.300 -0.240 0.000 1.146 56 P CA 1.473 64.486 63.100 -0.146 0.000 0.813 56 P CB 0.075 31.751 31.700 -0.040 0.000 0.778 57 Q N -0.501 119.103 119.800 -0.328 0.000 2.096 57 Q HA -0.060 4.280 4.340 0.000 0.000 0.197 57 Q C 1.909 177.625 176.000 -0.472 0.000 0.964 57 Q CA 1.266 56.738 55.803 -0.552 0.000 0.838 57 Q CB -1.116 26.922 28.738 -1.167 0.000 0.906 57 Q HN -0.021 nan 8.270 nan 0.000 0.444 58 V N 1.097 120.775 119.914 -0.393 0.000 2.261 58 V HA -0.218 3.902 4.120 0.000 0.000 0.246 58 V C 2.214 178.100 176.094 -0.346 0.000 1.047 58 V CA 2.081 64.185 62.300 -0.326 0.000 1.015 58 V CB -0.556 31.077 31.823 -0.317 0.000 0.642 58 V HN 0.371 nan 8.190 nan 0.000 0.446 59 E N -0.231 119.773 120.200 -0.326 0.000 2.110 59 E HA -0.201 4.149 4.350 0.000 0.000 0.193 59 E C 2.070 178.433 176.600 -0.395 0.000 0.988 59 E CA 1.064 57.275 56.400 -0.315 0.000 0.804 59 E CB -0.399 29.157 29.700 -0.240 0.000 0.745 59 E HN 0.452 nan 8.360 nan 0.000 0.458 60 L N 0.380 121.329 121.223 -0.457 0.000 2.056 60 L HA -0.124 4.216 4.340 0.000 0.000 0.207 60 L C 2.276 178.524 176.870 -1.037 0.000 1.078 60 L CA 1.244 55.684 54.840 -0.668 0.000 0.749 60 L CB -0.447 41.261 42.059 -0.585 0.000 0.901 60 L HN -0.105 nan 8.230 nan 0.000 0.433 61 V N -0.156 119.292 119.914 -0.776 0.000 2.358 61 V HA -0.242 3.878 4.120 0.000 0.000 0.246 61 V C 2.680 178.451 176.094 -0.538 0.000 1.047 61 V CA 1.855 63.737 62.300 -0.696 0.000 1.035 61 V CB -0.647 30.968 31.823 -0.348 0.000 0.658 61 V HN 0.439 nan 8.190 nan 0.000 0.452 62 R N 0.182 120.387 120.500 -0.492 0.000 2.139 62 R HA -0.143 4.197 4.340 0.000 0.000 0.243 62 R C 2.359 178.461 176.300 -0.331 0.000 1.145 62 R CA 1.458 57.255 56.100 -0.505 0.000 0.976 62 R CB -0.679 29.278 30.300 -0.572 0.000 0.866 62 R HN 0.610 nan 8.270 nan 0.000 0.449 63 G N -0.289 108.284 108.800 -0.377 0.000 2.408 63 G HA2 -0.214 3.746 3.960 0.000 0.000 0.215 63 G HA3 -0.214 3.746 3.960 0.000 0.000 0.215 63 G C 0.859 175.680 174.900 -0.130 0.000 1.156 63 G CA 0.206 45.157 45.100 -0.249 0.000 0.793 63 G HN 0.199 nan 8.290 nan 0.000 0.535 64 Y N 1.489 121.554 120.300 -0.392 0.000 2.224 64 Y HA 0.037 4.587 4.550 0.000 0.000 0.289 64 Y C 3.085 178.910 175.900 -0.124 0.000 1.146 64 Y CA 0.040 57.831 58.100 -0.515 0.000 1.182 64 Y CB -1.049 36.655 38.460 -1.260 0.000 0.983 64 Y HN 0.266 nan 8.280 nan 0.000 0.524 65 A N 0.062 122.928 122.820 0.077 0.000 1.883 65 A HA -0.269 4.051 4.320 0.000 0.000 0.217 65 A C 2.053 179.748 177.584 0.186 0.000 1.186 65 A CA 2.159 54.358 52.037 0.270 0.000 0.624 65 A CB -1.015 18.104 19.000 0.197 0.000 0.822 65 A HN 0.441 nan 8.150 nan 0.000 0.444 66 D N -0.936 119.517 120.400 0.089 0.000 2.097 66 D HA -0.132 4.508 4.640 0.000 0.000 0.197 66 D C 1.923 178.286 176.300 0.104 0.000 0.984 66 D CA 1.569 55.613 54.000 0.072 0.000 0.826 66 D CB -0.092 40.719 40.800 0.020 0.000 0.973 66 D HN 0.618 nan 8.370 nan 0.000 0.460 67 E N -0.313 119.967 120.200 0.134 0.000 2.005 67 E HA -0.191 4.159 4.350 0.000 0.000 0.198 67 E C 2.302 179.003 176.600 0.168 0.000 1.010 67 E CA 1.134 57.629 56.400 0.158 0.000 0.825 67 E CB -0.309 29.530 29.700 0.232 0.000 0.769 67 E HN 0.074 nan 8.360 nan 0.000 0.456 68 V N 1.199 121.261 119.914 0.248 0.000 2.278 68 V HA -0.374 3.746 4.120 0.000 0.000 0.251 68 V C 2.227 178.404 176.094 0.138 0.000 1.062 68 V CA 2.189 64.617 62.300 0.212 0.000 1.038 68 V CB -0.739 31.277 31.823 0.322 0.000 0.646 68 V HN 0.433 nan 8.190 nan 0.000 0.447 69 A N -0.796 122.108 122.820 0.141 0.000 1.841 69 A HA -0.287 4.033 4.320 0.000 0.000 0.216 69 A C 2.091 179.722 177.584 0.079 0.000 1.199 69 A CA 2.064 54.160 52.037 0.099 0.000 0.621 69 A CB -0.692 18.366 19.000 0.097 0.000 0.835 69 A HN 0.641 nan 8.150 nan 0.000 0.445 70 E N -1.198 119.050 120.200 0.080 0.000 2.267 70 E HA -0.215 4.135 4.350 0.000 0.000 0.197 70 E C 2.163 178.805 176.600 0.070 0.000 0.998 70 E CA 1.056 57.498 56.400 0.070 0.000 0.830 70 E CB -0.074 29.664 29.700 0.063 0.000 0.751 70 E HN 0.459 nan 8.360 nan 0.000 0.491 71 R N 1.077 121.619 120.500 0.070 0.000 2.090 71 R HA -0.039 4.301 4.340 0.000 0.000 0.228 71 R C 1.864 178.195 176.300 0.051 0.000 1.110 71 R CA 1.021 57.156 56.100 0.059 0.000 0.973 71 R CB -0.345 29.986 30.300 0.052 0.000 0.869 71 R HN 0.142 nan 8.270 nan 0.000 0.440 72 I N 0.375 120.974 120.570 0.047 0.000 2.179 72 I HA -0.251 3.919 4.170 0.000 0.000 0.242 72 I C 2.248 178.384 176.117 0.033 0.000 1.088 72 I CA 1.471 62.788 61.300 0.029 0.000 1.357 72 I CB -0.443 37.572 38.000 0.025 0.000 1.051 72 I HN 0.294 nan 8.210 nan 0.000 0.409 73 A N 0.067 122.920 122.820 0.055 0.000 1.940 73 A HA -0.234 4.086 4.320 0.000 0.000 0.219 73 A C 2.356 180.025 177.584 0.141 0.000 1.176 73 A CA 2.504 54.590 52.037 0.082 0.000 0.631 73 A CB -1.109 17.945 19.000 0.090 0.000 0.814 73 A HN 0.405 nan 8.150 nan 0.000 0.446 74 T N 0.446 115.076 114.554 0.127 0.000 2.746 74 T HA -0.087 4.263 4.350 0.000 0.000 0.267 74 T C 1.688 176.504 174.700 0.194 0.000 1.039 74 T CA 1.409 63.610 62.100 0.170 0.000 1.142 74 T CB -0.381 68.549 68.868 0.103 0.000 0.866 74 T HN 0.402 nan 8.240 nan 0.000 0.444 75 L N 0.143 121.413 121.223 0.078 0.000 2.353 75 L HA 0.032 4.372 4.340 0.000 0.000 0.220 75 L C 2.165 178.960 176.870 -0.126 0.000 1.133 75 L CA 1.049 55.895 54.840 0.010 0.000 0.798 75 L CB -0.519 41.530 42.059 -0.016 0.000 0.922 75 L HN 0.598 nan 8.230 nan 0.000 0.445 76 G N -1.618 107.054 108.800 -0.213 0.000 2.211 76 G HA2 -0.174 3.786 3.960 0.000 0.000 0.201 76 G HA3 -0.174 3.786 3.960 0.000 0.000 0.201 76 G C 0.413 175.081 174.900 -0.387 0.000 0.997 76 G CA -0.334 44.346 45.100 -0.699 0.000 0.652 76 G HN 0.077 nan 8.290 nan 0.000 0.500 77 K N 0.510 120.804 120.400 -0.176 0.000 2.646 77 K HA 0.761 5.081 4.320 0.000 0.000 0.270 77 K C 0.088 176.661 176.600 -0.045 0.000 1.026 77 K CA -0.223 56.001 56.287 -0.104 0.000 1.043 77 K CB 0.508 32.965 32.500 -0.072 0.000 1.383 77 K HN 0.284 nan 8.250 nan 0.000 0.513 78 S N 1.263 116.948 115.700 -0.025 0.000 2.596 78 S HA 0.461 4.931 4.470 0.000 0.000 0.318 78 S C -2.675 171.929 174.600 0.007 0.000 1.097 78 S CA -1.569 56.631 58.200 -0.000 0.000 1.080 78 S CB 0.734 63.934 63.200 -0.000 0.000 0.991 78 S HN 0.108 nan 8.310 nan 0.000 0.471 79 P HA 0.320 nan 4.420 nan 0.000 0.276 79 P C -1.216 176.099 177.300 0.026 0.000 1.235 79 P CA -0.316 62.800 63.100 0.027 0.000 0.772 79 P CB 0.398 32.124 31.700 0.042 0.000 0.871 80 K N 1.813 122.226 120.400 0.021 0.000 2.293 80 K HA 0.607 4.927 4.320 0.000 0.000 0.267 80 K C 0.715 177.331 176.600 0.028 0.000 1.010 80 K CA -0.376 55.922 56.287 0.019 0.000 0.875 80 K CB 1.208 33.712 32.500 0.006 0.000 1.106 80 K HN 0.546 nan 8.250 nan 0.000 0.450 81 G N 1.964 110.784 108.800 0.035 0.000 4.552 81 G HA2 0.041 4.001 3.960 0.000 0.000 0.281 81 G HA3 0.041 4.001 3.960 0.000 0.000 0.281 81 G C -0.046 174.880 174.900 0.043 0.000 1.037 81 G CA -0.411 44.717 45.100 0.047 0.000 0.806 81 G HN 0.582 nan 8.290 nan 0.000 0.495 82 T N -2.184 112.386 114.554 0.027 0.000 2.902 82 T HA 0.465 4.815 4.350 0.000 0.000 0.280 82 T C -1.427 173.281 174.700 0.015 0.000 0.992 82 T CA -1.514 60.600 62.100 0.023 0.000 1.015 82 T CB 2.314 71.192 68.868 0.016 0.000 1.044 82 T HN -0.177 nan 8.240 nan 0.000 0.520 83 P HA -0.066 nan 4.420 nan 0.000 0.217 83 P C 1.811 179.104 177.300 -0.011 0.000 1.151 83 P CA 1.431 64.533 63.100 0.004 0.000 0.849 83 P CB -0.423 31.283 31.700 0.011 0.000 0.787 84 G N 0.116 108.911 108.800 -0.010 0.000 2.433 84 G HA2 -0.273 3.687 3.960 0.000 0.000 0.216 84 G HA3 -0.273 3.687 3.960 0.000 0.000 0.216 84 G C 1.694 176.576 174.900 -0.031 0.000 1.186 84 G CA 1.032 46.120 45.100 -0.021 0.000 0.779 84 G HN 0.328 nan 8.290 nan 0.000 0.543 85 A N 0.669 123.477 122.820 -0.020 0.000 1.948 85 A HA -0.068 4.252 4.320 0.000 0.000 0.220 85 A C 2.412 179.972 177.584 -0.040 0.000 1.177 85 A CA 1.516 53.539 52.037 -0.024 0.000 0.636 85 A CB -0.378 18.618 19.000 -0.006 0.000 0.815 85 A HN 0.426 nan 8.150 nan 0.000 0.449 86 I N -0.609 119.939 120.570 -0.036 0.000 2.113 86 I HA -0.250 3.920 4.170 0.000 0.000 0.238 86 I C 2.338 178.384 176.117 -0.119 0.000 1.070 86 I CA 1.467 62.734 61.300 -0.055 0.000 1.332 86 I CB -0.333 37.647 38.000 -0.034 0.000 1.044 86 I HN 0.291 nan 8.210 nan 0.000 0.402 87 I N 0.710 121.216 120.570 -0.106 0.000 2.361 87 I HA -0.304 3.866 4.170 0.000 0.000 0.251 87 I C 2.618 178.644 176.117 -0.152 0.000 1.133 87 I CA 1.326 62.542 61.300 -0.139 0.000 1.413 87 I CB -0.316 37.629 38.000 -0.092 0.000 1.073 87 I HN 0.278 nan 8.210 nan 0.000 0.424 88 K N 0.626 120.957 120.400 -0.114 0.000 2.116 88 K HA -0.161 4.159 4.320 0.000 0.000 0.203 88 K C 1.374 177.899 176.600 -0.125 0.000 1.052 88 K CA 1.337 57.563 56.287 -0.102 0.000 0.952 88 K CB 0.115 32.575 32.500 -0.067 0.000 0.729 88 K HN 0.244 nan 8.250 nan 0.000 0.446 89 D N 0.574 120.892 120.400 -0.137 0.000 2.305 89 D HA -0.071 4.569 4.640 0.000 0.000 0.206 89 D C 0.481 176.619 176.300 -0.269 0.000 0.974 89 D CA 0.268 54.183 54.000 -0.141 0.000 0.871 89 D CB 0.035 40.784 40.800 -0.086 0.000 0.947 89 D HN 0.131 nan 8.370 nan 0.000 0.516 90 R N 1.581 121.826 120.500 -0.426 0.000 2.480 90 R HA 0.002 4.342 4.340 0.000 0.000 0.303 90 R C 0.812 176.655 176.300 -0.761 0.000 0.985 90 R CA 0.661 56.212 56.100 -0.915 0.000 1.051 90 R CB 0.273 30.060 30.300 -0.855 0.000 0.935 90 R HN -0.033 nan 8.270 nan 0.000 0.410 91 T N 1.115 115.160 114.554 -0.848 0.000 3.129 91 T HA 0.195 4.545 4.350 0.000 0.000 0.267 91 T C -0.484 174.197 174.700 -0.031 0.000 1.018 91 T CA -0.759 61.193 62.100 -0.246 0.000 0.903 91 T CB -0.214 68.673 68.868 0.031 0.000 1.067 91 T HN 0.634 nan 8.240 nan 0.000 0.549 92 W N 0.132 121.431 121.300 -0.001 0.000 2.962 92 W HA 0.789 5.449 4.660 0.000 0.000 0.341 92 W C -1.445 175.081 176.519 0.011 0.000 1.155 92 W CA -1.435 55.915 57.345 0.008 0.000 1.165 92 W CB 0.326 29.796 29.460 0.016 0.000 1.435 92 W HN -0.260 nan 8.180 nan 0.000 0.546 93 D N 1.711 122.232 120.400 0.201 0.000 2.423 93 D HA -0.038 4.602 4.640 0.000 0.000 0.238 93 D C 0.135 176.544 176.300 0.182 0.000 1.142 93 D CA 0.490 54.556 54.000 0.111 0.000 0.884 93 D CB 0.580 41.436 40.800 0.093 0.000 1.199 93 D HN 0.360 nan 8.370 nan 0.000 0.438 94 D N 0.654 121.107 120.400 0.089 0.000 2.400 94 D HA -0.109 4.531 4.640 0.000 0.000 0.238 94 D C -0.481 175.918 176.300 0.164 0.000 1.157 94 D CA -0.198 53.874 54.000 0.120 0.000 0.889 94 D CB 0.378 41.205 40.800 0.045 0.000 1.199 94 D HN 0.297 nan 8.370 nan 0.000 0.436 95 Y N 2.664 123.003 120.300 0.064 0.000 2.770 95 Y HA -0.085 4.465 4.550 0.000 0.000 0.342 95 Y C 1.400 177.322 175.900 0.036 0.000 1.221 95 Y CA 0.415 58.549 58.100 0.056 0.000 1.560 95 Y CB 0.385 38.861 38.460 0.027 0.000 1.213 95 Y HN 0.250 nan 8.280 nan 0.000 0.525 96 S N 3.325 118.843 115.700 -0.304 0.000 2.357 96 S HA -0.066 4.404 4.470 0.000 0.000 0.221 96 S C 0.504 174.998 174.600 -0.176 0.000 1.031 96 S CA 0.639 58.721 58.200 -0.197 0.000 0.982 96 S CB -0.205 62.891 63.200 -0.173 0.000 0.853 96 S HN 0.436 nan 8.310 nan 0.000 0.458 97 V N 2.514 122.177 119.914 -0.418 0.000 2.788 97 V HA 0.130 4.250 4.120 0.000 0.000 0.307 97 V C 0.374 176.649 176.094 0.301 0.000 1.069 97 V CA 0.458 62.650 62.300 -0.180 0.000 1.173 97 V CB 0.288 31.850 31.823 -0.436 0.000 0.925 97 V HN 0.372 nan 8.190 nan 0.000 0.492 98 E N 1.365 121.729 120.200 0.274 0.000 2.431 98 E HA 0.403 4.753 4.350 0.000 0.000 0.240 98 E C -0.290 176.519 176.600 0.348 0.000 0.867 98 E CA -1.270 55.376 56.400 0.410 0.000 0.888 98 E CB 0.701 30.581 29.700 0.300 0.000 1.739 98 E HN 0.568 nan 8.360 nan 0.000 0.413 99 R N 1.957 122.606 120.500 0.248 0.000 3.563 99 R HA -0.166 4.174 4.340 0.000 0.000 0.297 99 R C -1.102 175.315 176.300 0.196 0.000 0.645 99 R CA 1.060 57.285 56.100 0.208 0.000 1.048 99 R CB -0.650 29.720 30.300 0.116 0.000 0.914 99 R HN 0.433 nan 8.270 nan 0.000 0.358 100 D N 1.609 122.174 120.400 0.276 0.000 2.692 100 D HA 0.108 4.748 4.640 0.000 0.000 0.303 100 D C -0.760 175.673 176.300 0.222 0.000 1.278 100 D CA -0.125 53.968 54.000 0.155 0.000 0.852 100 D CB 1.612 42.411 40.800 -0.001 0.000 1.375 100 D HN 0.514 nan 8.370 nan 0.000 0.453 101 T N -1.319 113.314 114.554 0.131 0.000 2.855 101 T HA 0.142 4.492 4.350 0.000 0.000 0.314 101 T C 1.785 176.598 174.700 0.188 0.000 1.077 101 T CA -0.381 61.799 62.100 0.133 0.000 1.095 101 T CB 0.588 69.497 68.868 0.068 0.000 0.987 101 T HN 0.138 nan 8.240 nan 0.000 0.546 102 V N 1.562 121.560 119.914 0.141 0.000 2.332 102 V HA -0.182 3.938 4.120 0.000 0.000 0.248 102 V C 3.105 179.239 176.094 0.067 0.000 1.055 102 V CA 1.968 64.329 62.300 0.102 0.000 1.038 102 V CB -0.976 30.868 31.823 0.035 0.000 0.651 102 V HN 0.912 nan 8.190 nan 0.000 0.450 103 Q N -0.584 119.240 119.800 0.040 0.000 2.096 103 Q HA -0.247 4.093 4.340 0.000 0.000 0.204 103 Q C 2.413 178.406 176.000 -0.010 0.000 0.982 103 Q CA 2.071 57.875 55.803 0.001 0.000 0.850 103 Q CB -0.312 28.427 28.738 0.000 0.000 0.901 103 Q HN 0.674 nan 8.270 nan 0.000 0.422 104 A N 0.741 123.564 122.820 0.005 0.000 1.851 104 A HA -0.233 4.087 4.320 0.000 0.000 0.216 104 A C 1.842 179.396 177.584 -0.050 0.000 1.195 104 A CA 1.664 53.670 52.037 -0.052 0.000 0.622 104 A CB -1.028 17.915 19.000 -0.095 0.000 0.831 104 A HN 0.450 nan 8.150 nan 0.000 0.444 105 H N -0.384 118.732 119.070 0.077 0.000 2.321 105 H HA -0.050 4.506 4.556 0.000 0.000 0.300 105 H C 2.184 177.575 175.328 0.105 0.000 1.087 105 H CA 1.716 57.861 56.048 0.160 0.000 1.319 105 H CB -0.383 29.478 29.762 0.165 0.000 1.379 105 H HN 0.391 nan 8.280 nan 0.000 0.501 106 L N 0.195 121.491 121.223 0.122 0.000 2.079 106 L HA -0.185 4.155 4.340 0.000 0.000 0.210 106 L C 2.907 179.750 176.870 -0.045 0.000 1.081 106 L CA 0.982 55.818 54.840 -0.006 0.000 0.752 106 L CB -0.511 41.484 42.059 -0.107 0.000 0.896 106 L HN 0.227 nan 8.230 nan 0.000 0.433 107 A N -0.129 122.625 122.820 -0.110 0.000 1.902 107 A HA -0.137 4.183 4.320 0.000 0.000 0.217 107 A C 2.515 180.080 177.584 -0.032 0.000 1.181 107 A CA 1.686 53.550 52.037 -0.288 0.000 0.623 107 A CB -0.588 18.226 19.000 -0.311 0.000 0.818 107 A HN 0.411 nan 8.150 nan 0.000 0.443 108 A N -0.435 122.426 122.820 0.068 0.000 1.873 108 A HA 0.032 4.352 4.320 0.000 0.000 0.215 108 A C 2.158 179.917 177.584 0.293 0.000 1.186 108 A CA 1.306 53.437 52.037 0.155 0.000 0.616 108 A CB -0.578 18.475 19.000 0.088 0.000 0.823 108 A HN 0.444 nan 8.150 nan 0.000 0.442 109 L N -0.378 121.046 121.223 0.335 0.000 2.083 109 L HA -0.212 4.128 4.340 0.000 0.000 0.209 109 L C 2.410 179.474 176.870 0.324 0.000 1.083 109 L CA 1.706 56.758 54.840 0.354 0.000 0.752 109 L CB -0.499 41.714 42.059 0.256 0.000 0.899 109 L HN 0.458 nan 8.230 nan 0.000 0.433 110 D N 0.438 120.963 120.400 0.208 0.000 2.106 110 D HA -0.226 4.414 4.640 0.000 0.000 0.191 110 D C 2.259 178.720 176.300 0.268 0.000 0.997 110 D CA 1.607 55.736 54.000 0.214 0.000 0.834 110 D CB -0.136 40.809 40.800 0.243 0.000 0.956 110 D HN 0.226 nan 8.370 nan 0.000 0.448 111 L N -0.238 121.138 121.223 0.255 0.000 2.042 111 L HA -0.171 4.169 4.340 0.000 0.000 0.210 111 L C 2.774 179.725 176.870 0.135 0.000 1.076 111 L CA 0.656 55.603 54.840 0.178 0.000 0.749 111 L CB -0.515 41.639 42.059 0.159 0.000 0.893 111 L HN -0.007 nan 8.230 nan 0.000 0.432 112 V N -0.999 119.021 119.914 0.175 0.000 2.282 112 V HA -0.343 3.777 4.120 0.000 0.000 0.249 112 V C 2.270 178.348 176.094 -0.027 0.000 1.057 112 V CA 1.994 64.329 62.300 0.059 0.000 1.032 112 V CB -0.725 31.191 31.823 0.154 0.000 0.645 112 V HN 0.303 nan 8.190 nan 0.000 0.447 113 Y N 0.768 121.086 120.300 0.029 0.000 2.242 113 Y HA -0.129 4.421 4.550 0.000 0.000 0.291 113 Y C 2.584 178.494 175.900 0.018 0.000 1.137 113 Y CA 1.359 59.483 58.100 0.040 0.000 1.181 113 Y CB -0.521 38.005 38.460 0.110 0.000 0.989 113 Y HN 0.306 nan 8.280 nan 0.000 0.527 114 N N -0.263 118.530 118.700 0.154 0.000 2.149 114 N HA -0.155 4.585 4.740 0.000 0.000 0.188 114 N C 2.091 177.604 175.510 0.004 0.000 1.019 114 N CA 1.354 54.453 53.050 0.083 0.000 0.857 114 N CB -0.710 37.819 38.487 0.071 0.000 0.997 114 N HN 0.479 nan 8.380 nan 0.000 0.426 115 G N 1.140 109.904 108.800 -0.061 0.000 2.434 115 G HA2 -0.161 3.799 3.960 0.000 0.000 0.214 115 G HA3 -0.161 3.799 3.960 0.000 0.000 0.214 115 G C 1.779 176.563 174.900 -0.193 0.000 1.202 115 G CA 0.807 45.819 45.100 -0.146 0.000 0.788 115 G HN 0.159 nan 8.290 nan 0.000 0.539 116 V N 1.370 121.116 119.914 -0.279 0.000 2.282 116 V HA -0.231 3.889 4.120 0.000 0.000 0.249 116 V C 2.827 178.854 176.094 -0.112 0.000 1.057 116 V CA 1.900 64.041 62.300 -0.264 0.000 1.032 116 V CB -0.509 31.094 31.823 -0.366 0.000 0.645 116 V HN 0.400 nan 8.190 nan 0.000 0.447 117 I N -0.304 120.240 120.570 -0.042 0.000 2.113 117 I HA -0.275 3.895 4.170 0.000 0.000 0.238 117 I C 2.613 178.733 176.117 0.005 0.000 1.070 117 I CA 2.057 63.373 61.300 0.026 0.000 1.332 117 I CB -0.481 37.572 38.000 0.089 0.000 1.044 117 I HN 0.350 nan 8.210 nan 0.000 0.402 118 E N 0.898 121.097 120.200 -0.002 0.000 2.070 118 E HA -0.298 4.052 4.350 0.000 0.000 0.197 118 E C 1.730 178.321 176.600 -0.015 0.000 1.004 118 E CA 1.903 58.301 56.400 -0.004 0.000 0.805 118 E CB 0.055 29.753 29.700 -0.003 0.000 0.744 118 E HN 0.383 nan 8.360 nan 0.000 0.451 119 D N -0.785 119.594 120.400 -0.035 0.000 2.117 119 D HA -0.109 4.531 4.640 0.000 0.000 0.198 119 D C 1.923 178.204 176.300 -0.033 0.000 0.982 119 D CA 1.453 55.432 54.000 -0.034 0.000 0.828 119 D CB -0.456 40.312 40.800 -0.052 0.000 0.967 119 D HN 0.144 nan 8.370 nan 0.000 0.464 120 T N 1.043 115.575 114.554 -0.036 0.000 2.684 120 T HA -0.144 4.206 4.350 0.000 0.000 0.267 120 T C 1.937 176.626 174.700 -0.019 0.000 1.036 120 T CA 0.882 62.966 62.100 -0.026 0.000 1.148 120 T CB 0.006 68.877 68.868 0.006 0.000 0.863 120 T HN 0.099 nan 8.240 nan 0.000 0.436 121 R N 1.015 121.510 120.500 -0.008 0.000 2.094 121 R HA -0.109 4.231 4.340 0.000 0.000 0.239 121 R C 2.508 178.800 176.300 -0.012 0.000 1.137 121 R CA 1.542 57.638 56.100 -0.007 0.000 0.943 121 R CB -0.497 29.804 30.300 0.001 0.000 0.850 121 R HN 0.305 nan 8.270 nan 0.000 0.433 122 K N 0.464 120.857 120.400 -0.011 0.000 2.020 122 K HA -0.083 4.237 4.320 0.000 0.000 0.212 122 K C 2.132 178.723 176.600 -0.016 0.000 1.050 122 K CA 2.007 58.287 56.287 -0.011 0.000 0.929 122 K CB -0.194 32.301 32.500 -0.008 0.000 0.714 122 K HN 0.036 nan 8.250 nan 0.000 0.443 123 S N 0.352 116.039 115.700 -0.023 0.000 2.469 123 S HA -0.041 4.429 4.470 0.000 0.000 0.238 123 S C 1.758 176.338 174.600 -0.033 0.000 0.998 123 S CA 0.871 59.053 58.200 -0.029 0.000 0.957 123 S CB -0.275 62.901 63.200 -0.039 0.000 0.764 123 S HN 0.223 nan 8.310 nan 0.000 0.514 124 I N 1.744 122.295 120.570 -0.032 0.000 2.277 124 I HA -0.182 3.988 4.170 0.000 0.000 0.243 124 I C 2.670 178.770 176.117 -0.027 0.000 1.094 124 I CA 1.352 62.631 61.300 -0.035 0.000 1.393 124 I CB -0.413 37.567 38.000 -0.033 0.000 1.078 124 I HN 0.425 nan 8.210 nan 0.000 0.417 125 E N 1.347 121.535 120.200 -0.021 0.000 2.216 125 E HA -0.212 4.138 4.350 0.000 0.000 0.192 125 E C 2.042 178.632 176.600 -0.016 0.000 0.988 125 E CA 0.788 57.178 56.400 -0.017 0.000 0.834 125 E CB -0.230 29.463 29.700 -0.012 0.000 0.772 125 E HN 0.290 nan 8.360 nan 0.000 0.479 126 K N 0.420 120.809 120.400 -0.017 0.000 2.362 126 K HA 0.020 4.340 4.320 0.000 0.000 0.200 126 K C 1.694 178.283 176.600 -0.019 0.000 1.046 126 K CA 0.644 56.922 56.287 -0.016 0.000 0.952 126 K CB 0.073 32.563 32.500 -0.016 0.000 0.753 126 K HN 0.218 nan 8.250 nan 0.000 0.466 127 L N 0.085 121.295 121.223 -0.023 0.000 2.477 127 L HA -0.006 4.334 4.340 0.000 0.000 0.220 127 L C 2.035 178.891 176.870 -0.022 0.000 1.106 127 L CA 0.178 55.004 54.840 -0.025 0.000 0.851 127 L CB -0.060 41.979 42.059 -0.033 0.000 0.994 127 L HN 0.159 nan 8.230 nan 0.000 0.462 128 E N 0.761 120.949 120.200 -0.020 0.000 2.070 128 E HA -0.255 4.095 4.350 0.000 0.000 0.197 128 E C 1.162 177.754 176.600 -0.015 0.000 1.004 128 E CA 1.573 57.962 56.400 -0.017 0.000 0.805 128 E CB 0.013 29.704 29.700 -0.015 0.000 0.744 128 E HN 0.518 nan 8.360 nan 0.000 0.451 129 D N -0.266 120.126 120.400 -0.013 0.000 2.347 129 D HA -0.055 4.585 4.640 0.000 0.000 0.215 129 D C 1.710 178.004 176.300 -0.011 0.000 0.976 129 D CA 0.371 54.364 54.000 -0.011 0.000 0.884 129 D CB 0.270 41.064 40.800 -0.010 0.000 0.915 129 D HN 0.096 nan 8.370 nan 0.000 0.526 130 L N 0.088 121.303 121.223 -0.014 0.000 2.296 130 L HA 0.158 4.498 4.340 0.000 0.000 0.193 130 L C 0.420 177.283 176.870 -0.013 0.000 1.123 130 L CA 0.839 55.671 54.840 -0.013 0.000 0.805 130 L CB 0.151 42.200 42.059 -0.016 0.000 1.004 130 L HN -0.187 nan 8.230 nan 0.000 0.478 131 D N -1.726 118.665 120.400 -0.016 0.000 2.616 131 D HA 0.241 4.881 4.640 0.000 0.000 0.238 131 D C 0.544 176.832 176.300 -0.020 0.000 1.354 131 D CA -0.142 53.849 54.000 -0.014 0.000 0.970 131 D CB 0.781 41.574 40.800 -0.013 0.000 1.369 131 D HN 0.016 nan 8.370 nan 0.000 0.585 132 L N 2.580 123.792 121.223 -0.017 0.000 2.083 132 L HA -0.105 4.235 4.340 0.000 0.000 0.209 132 L C 2.108 178.962 176.870 -0.026 0.000 1.083 132 L CA 0.706 55.533 54.840 -0.021 0.000 0.752 132 L CB -0.259 41.791 42.059 -0.016 0.000 0.899 132 L HN 0.419 nan 8.230 nan 0.000 0.433 133 V N -0.914 118.987 119.914 -0.021 0.000 2.255 133 V HA -0.292 3.828 4.120 0.000 0.000 0.247 133 V C 2.550 178.621 176.094 -0.037 0.000 1.051 133 V CA 2.139 64.425 62.300 -0.023 0.000 1.018 133 V CB -0.496 31.320 31.823 -0.011 0.000 0.641 133 V HN 0.369 nan 8.190 nan 0.000 0.445 134 S N -1.000 114.678 115.700 -0.036 0.000 2.419 134 S HA -0.252 4.218 4.470 0.000 0.000 0.233 134 S C 1.979 176.534 174.600 -0.076 0.000 1.016 134 S CA 1.600 59.769 58.200 -0.052 0.000 0.974 134 S CB -0.293 62.885 63.200 -0.037 0.000 0.786 134 S HN 0.702 nan 8.310 nan 0.000 0.492 135 Q N 0.815 120.578 119.800 -0.062 0.000 2.123 135 Q HA -0.172 4.168 4.340 0.000 0.000 0.199 135 Q C 1.632 177.581 176.000 -0.086 0.000 0.966 135 Q CA 1.463 57.225 55.803 -0.068 0.000 0.845 135 Q CB -0.166 28.544 28.738 -0.047 0.000 0.907 135 Q HN 0.386 nan 8.270 nan 0.000 0.439 136 D N 0.440 120.795 120.400 -0.075 0.000 2.097 136 D HA -0.172 4.468 4.640 0.000 0.000 0.195 136 D C 1.989 178.214 176.300 -0.125 0.000 0.989 136 D CA 0.758 54.712 54.000 -0.077 0.000 0.827 136 D CB -0.293 40.476 40.800 -0.051 0.000 0.966 136 D HN 0.259 nan 8.370 nan 0.000 0.456 137 L N 0.081 121.214 121.223 -0.150 0.000 2.043 137 L HA -0.186 4.154 4.340 0.000 0.000 0.212 137 L C 2.157 178.707 176.870 -0.534 0.000 1.075 137 L CA 1.347 56.035 54.840 -0.253 0.000 0.752 137 L CB -0.568 41.381 42.059 -0.183 0.000 0.891 137 L HN 0.178 nan 8.230 nan 0.000 0.432 138 L N -0.268 120.717 121.223 -0.396 0.000 2.156 138 L HA -0.127 4.213 4.340 0.000 0.000 0.208 138 L C 2.417 179.134 176.870 -0.254 0.000 1.095 138 L CA 1.261 55.861 54.840 -0.399 0.000 0.770 138 L CB -0.334 41.609 42.059 -0.193 0.000 0.914 138 L HN 0.174 nan 8.230 nan 0.000 0.439 139 I N -1.094 119.375 120.570 -0.169 0.000 2.286 139 I HA -0.303 3.867 4.170 0.000 0.000 0.248 139 I C 2.537 178.612 176.117 -0.070 0.000 1.115 139 I CA 1.049 62.296 61.300 -0.089 0.000 1.392 139 I CB -0.553 37.408 38.000 -0.064 0.000 1.065 139 I HN 0.244 nan 8.210 nan 0.000 0.418 140 A N 0.446 123.206 122.820 -0.100 0.000 1.877 140 A HA -0.239 4.081 4.320 0.000 0.000 0.216 140 A C 2.122 179.717 177.584 0.017 0.000 1.186 140 A CA 1.633 53.655 52.037 -0.025 0.000 0.620 140 A CB -1.179 17.818 19.000 -0.006 0.000 0.822 140 A HN 0.476 nan 8.150 nan 0.000 0.443 141 H N -0.665 118.217 119.070 -0.312 0.000 2.319 141 H HA -0.075 4.481 4.556 0.000 0.000 0.299 141 H C 2.571 177.829 175.328 -0.116 0.000 1.092 141 H CA 0.696 56.444 56.048 -0.500 0.000 1.302 141 H CB -0.063 29.301 29.762 -0.663 0.000 1.373 141 H HN 0.569 nan 8.280 nan 0.000 0.497 142 A N 1.199 124.063 122.820 0.073 0.000 1.917 142 A HA -0.184 4.136 4.320 0.000 0.000 0.219 142 A C 2.696 180.330 177.584 0.084 0.000 1.182 142 A CA 1.692 53.777 52.037 0.079 0.000 0.633 142 A CB -1.346 17.675 19.000 0.036 0.000 0.819 142 A HN 0.519 nan 8.150 nan 0.000 0.448 143 G N -0.650 108.185 108.800 0.059 0.000 2.480 143 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 143 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 143 G C 1.427 176.373 174.900 0.076 0.000 1.200 143 G CA 1.057 46.188 45.100 0.053 0.000 0.782 143 G HN 0.464 nan 8.290 nan 0.000 0.554 144 E N -0.009 120.255 120.200 0.107 0.000 2.106 144 E HA -0.037 4.313 4.350 0.000 0.000 0.192 144 E C 2.604 179.300 176.600 0.161 0.000 0.984 144 E CA 0.332 56.805 56.400 0.121 0.000 0.806 144 E CB -0.345 29.465 29.700 0.183 0.000 0.750 144 E HN 0.274 nan 8.360 nan 0.000 0.458 145 L N 1.453 122.805 121.223 0.215 0.000 2.017 145 L HA -0.149 4.191 4.340 0.000 0.000 0.208 145 L C 2.065 179.135 176.870 0.333 0.000 1.073 145 L CA 1.688 56.709 54.840 0.302 0.000 0.745 145 L CB -0.610 41.603 42.059 0.256 0.000 0.894 145 L HN 0.099 nan 8.230 nan 0.000 0.432 146 E N -0.893 119.436 120.200 0.216 0.000 2.077 146 E HA -0.271 4.079 4.350 0.000 0.000 0.193 146 E C 2.144 178.835 176.600 0.152 0.000 0.989 146 E CA 1.196 57.704 56.400 0.181 0.000 0.800 146 E CB -0.088 29.678 29.700 0.111 0.000 0.746 146 E HN 0.357 nan 8.360 nan 0.000 0.452 147 K N 0.319 120.779 120.400 0.099 0.000 2.147 147 K HA -0.173 4.147 4.320 0.000 0.000 0.205 147 K C 1.943 178.501 176.600 -0.070 0.000 1.049 147 K CA 0.937 57.246 56.287 0.038 0.000 0.936 147 K CB -0.131 32.337 32.500 -0.054 0.000 0.722 147 K HN 0.058 nan 8.250 nan 0.000 0.446 148 F N 2.138 121.959 119.950 -0.214 0.000 2.186 148 F HA -0.147 4.380 4.527 0.000 0.000 0.299 148 F C 2.479 178.144 175.800 -0.225 0.000 1.090 148 F CA 1.656 59.465 58.000 -0.319 0.000 1.307 148 F CB -0.268 38.603 39.000 -0.215 0.000 1.019 148 F HN 0.146 nan 8.300 nan 0.000 0.489 149 Q N -0.899 118.814 119.800 -0.146 0.000 2.170 149 Q HA -0.281 4.059 4.340 0.000 0.000 0.203 149 Q C 2.154 178.117 176.000 -0.062 0.000 0.976 149 Q CA 1.986 57.659 55.803 -0.216 0.000 0.858 149 Q CB -0.697 28.075 28.738 0.057 0.000 0.907 149 Q HN 0.633 nan 8.270 nan 0.000 0.433 150 W N 0.342 121.586 121.300 -0.093 0.000 2.381 150 W HA -0.187 4.473 4.660 0.000 0.000 0.301 150 W C 1.413 177.989 176.519 0.096 0.000 1.205 150 W CA 1.091 58.444 57.345 0.012 0.000 1.285 150 W CB -0.539 28.950 29.460 0.049 0.000 1.133 150 W HN 0.161 nan 8.180 nan 0.000 0.521 151 F N 0.449 120.162 119.950 -0.396 0.000 2.095 151 F HA -0.241 4.286 4.527 0.000 0.000 0.298 151 F C 2.437 177.946 175.800 -0.484 0.000 1.104 151 F CA 1.703 59.347 58.000 -0.594 0.000 1.232 151 F CB -1.480 37.203 39.000 -0.529 0.000 0.987 151 F HN -0.267 nan 8.300 nan 0.000 0.475 152 V N 0.074 119.772 119.914 -0.361 0.000 2.261 152 V HA -0.294 3.826 4.120 0.000 0.000 0.246 152 V C 2.488 178.486 176.094 -0.160 0.000 1.047 152 V CA 1.986 64.086 62.300 -0.334 0.000 1.015 152 V CB -0.623 30.943 31.823 -0.428 0.000 0.642 152 V HN 0.223 nan 8.190 nan 0.000 0.446 153 R N 0.190 120.612 120.500 -0.130 0.000 2.081 153 R HA -0.122 4.218 4.340 0.000 0.000 0.235 153 R C 2.409 178.645 176.300 -0.105 0.000 1.131 153 R CA 1.428 57.498 56.100 -0.049 0.000 0.960 153 R CB -0.711 29.621 30.300 0.054 0.000 0.856 153 R HN 0.526 nan 8.270 nan 0.000 0.436 154 A N 0.525 123.169 122.820 -0.294 0.000 2.084 154 A HA -0.217 4.103 4.320 0.000 0.000 0.221 154 A C 1.412 178.813 177.584 -0.305 0.000 1.161 154 A CA 1.629 53.429 52.037 -0.394 0.000 0.653 154 A CB -0.603 17.900 19.000 -0.829 0.000 0.802 154 A HN 0.380 nan 8.150 nan 0.000 0.457 155 H N -1.148 117.767 119.070 -0.258 0.000 2.512 155 H HA 0.238 4.794 4.556 0.000 0.000 0.279 155 H C 1.483 176.733 175.328 -0.130 0.000 0.999 155 H CA 1.154 57.087 56.048 -0.192 0.000 1.283 155 H CB 0.101 29.749 29.762 -0.189 0.000 1.421 155 H HN 0.426 nan 8.280 nan 0.000 0.554 156 L N -0.198 121.022 121.223 -0.005 0.000 2.616 156 L HA 0.151 4.491 4.340 0.000 0.000 0.229 156 L C 0.314 177.184 176.870 -0.000 0.000 1.110 156 L CA -0.007 54.823 54.840 -0.017 0.000 0.884 156 L CB 0.234 42.261 42.059 -0.053 0.000 1.115 156 L HN 0.162 nan 8.230 nan 0.000 0.481 157 E N 1.263 121.454 120.200 -0.014 0.000 2.413 157 E HA 0.008 4.358 4.350 0.000 0.000 0.263 157 E C 0.161 176.762 176.600 0.002 0.000 1.015 157 E CA -0.023 56.381 56.400 0.006 0.000 0.916 157 E CB 1.016 30.716 29.700 0.001 0.000 0.947 157 E HN 0.014 nan 8.360 nan 0.000 0.440 158 S N 1.785 117.497 115.700 0.019 0.000 2.580 158 S HA 0.234 4.704 4.470 0.000 0.000 0.274 158 S C 1.213 175.819 174.600 0.010 0.000 1.329 158 S CA 0.089 58.298 58.200 0.015 0.000 1.036 158 S CB 1.276 64.490 63.200 0.023 0.000 0.919 158 S HN 0.589 nan 8.310 nan 0.000 0.515 159 A N 4.269 127.092 122.820 0.004 0.000 2.009 159 A HA -0.072 4.248 4.320 0.000 0.000 0.222 159 A C 1.954 179.545 177.584 0.011 0.000 1.175 159 A CA 2.411 54.449 52.037 0.002 0.000 0.651 159 A CB -1.546 17.454 19.000 0.000 0.000 0.815 159 A HN 1.028 nan 8.150 nan 0.000 0.459 160 G N -2.297 106.512 108.800 0.015 0.000 2.518 160 G HA2 0.332 4.292 3.960 0.000 0.000 0.213 160 G HA3 0.332 4.292 3.960 0.000 0.000 0.213 160 G C 1.073 175.990 174.900 0.028 0.000 1.226 160 G CA 1.051 46.163 45.100 0.020 0.000 0.822 160 G HN 1.479 nan 8.290 nan 0.000 0.546 161 G N -3.038 105.782 108.800 0.033 0.000 4.589 161 G HA2 0.440 4.400 3.960 0.000 0.000 0.218 161 G HA3 0.440 4.400 3.960 0.000 0.000 0.218 161 G C 0.316 175.245 174.900 0.049 0.000 0.678 161 G CA 0.962 46.089 45.100 0.045 0.000 0.859 161 G HN 0.850 nan 8.290 nan 0.000 0.650 162 Q N 0.449 120.274 119.800 0.042 0.000 2.259 162 Q HA 0.800 5.141 4.340 0.000 0.000 0.246 162 Q C -0.083 175.954 176.000 0.061 0.000 0.920 162 Q CA -0.504 55.327 55.803 0.047 0.000 0.895 162 Q CB 1.016 29.776 28.738 0.037 0.000 1.220 162 Q HN 0.487 nan 8.270 nan 0.000 0.439 163 L N 2.200 123.472 121.223 0.082 0.000 2.369 163 L HA 0.457 4.797 4.340 0.000 0.000 0.279 163 L C 1.359 178.318 176.870 0.149 0.000 1.108 163 L CA 0.207 55.127 54.840 0.134 0.000 0.852 163 L CB 1.064 43.242 42.059 0.199 0.000 1.169 163 L HN 1.017 nan 8.230 nan 0.000 0.452 164 T N 2.419 117.038 114.554 0.107 0.000 4.309 164 T HA 0.121 4.471 4.350 0.000 0.000 0.242 164 T C 0.592 175.341 174.700 0.081 0.000 1.142 164 T CA -0.216 61.931 62.100 0.080 0.000 1.042 164 T CB -0.736 68.153 68.868 0.034 0.000 1.366 164 T HN 0.487 nan 8.240 nan 0.000 0.942 165 H N 0.000 119.080 119.070 0.017 0.000 2.539 165 H HA 0.000 4.556 4.556 0.000 0.000 0.296 165 H CA 0.000 56.059 56.048 0.018 0.000 1.023 165 H CB 0.000 29.774 29.762 0.020 0.000 1.292 165 H HN 0.000 nan 8.280 nan 0.000 0.496