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 2r8r_1_B DATA FIRST_RESID -1 DATA SEQUENCE NARGRLKVFL GAAPGVGKTY AXLQAAHAQL RQGVRVXAGV VETHGRAETE DATA SEQUENCE ALLNGLPQQP LLRTEYRGXT LEEXDLDALL KAAPSLVLVD ELAHTNAPGS DATA SEQUENCE RHTKRWQDIQ ELLAAGIDVY TTVNVQHLES LNDQVRGITG VQVRETLPDW DATA SEQUENCE VLQEAFDLVL IDLPPRELLE RLRDGKVYVX XXXXAAIDAF FTQTNLTALR DATA SEQUENCE EXAXQTAAAQ VD 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.498 175.510 -0.020 0.000 1.280 -1 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 -1 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 0 A N 1.383 124.185 122.820 -0.030 0.000 2.354 0 A HA 0.766 5.086 4.320 -0.000 0.000 0.321 0 A C -0.134 177.425 177.584 -0.041 0.000 1.125 0 A CA -0.634 51.380 52.037 -0.038 0.000 0.799 0 A CB 1.134 20.100 19.000 -0.056 0.000 1.293 0 A HN 0.664 nan 8.150 nan 0.000 0.452 1 R N 0.793 121.269 120.500 -0.039 0.000 2.570 1 R HA 0.296 4.636 4.340 -0.000 0.000 0.277 1 R C 0.745 177.004 176.300 -0.067 0.000 1.039 1 R CA 0.688 56.765 56.100 -0.039 0.000 1.065 1 R CB 0.252 30.535 30.300 -0.028 0.000 0.964 1 R HN 0.930 nan 8.270 nan 0.000 0.428 2 G N 3.085 111.852 108.800 -0.054 0.000 2.614 2 G HA2 0.087 4.047 3.960 -0.000 0.000 0.239 2 G HA3 0.087 4.047 3.960 -0.000 0.000 0.239 2 G C -0.631 174.215 174.900 -0.090 0.000 1.240 2 G CA -0.531 44.528 45.100 -0.069 0.000 0.842 2 G HN 0.607 nan 8.290 nan 0.000 0.584 3 R N -0.445 119.984 120.500 -0.118 0.000 2.460 3 R HA 0.410 4.749 4.340 -0.000 0.000 0.303 3 R C -0.894 175.421 176.300 0.026 0.000 0.968 3 R CA -0.824 55.199 56.100 -0.128 0.000 0.889 3 R CB 1.783 31.856 30.300 -0.378 0.000 1.123 3 R HN 0.322 nan 8.270 nan 0.000 0.455 4 L N 3.022 124.292 121.223 0.080 0.000 2.262 4 L HA 0.341 4.681 4.340 -0.000 0.000 0.288 4 L C -0.631 176.319 176.870 0.132 0.000 1.035 4 L CA -0.039 54.869 54.840 0.114 0.000 0.820 4 L CB 0.867 42.967 42.059 0.068 0.000 1.204 4 L HN 0.448 nan 8.230 nan 0.000 0.424 5 K N 4.459 124.950 120.400 0.152 0.000 2.213 5 K HA 0.582 4.902 4.320 -0.000 0.000 0.270 5 K C -1.494 175.065 176.600 -0.068 0.000 1.002 5 K CA -0.650 55.616 56.287 -0.035 0.000 0.868 5 K CB 1.238 33.605 32.500 -0.222 0.000 1.093 5 K HN 0.498 nan 8.250 nan 0.000 0.454 6 V N 5.820 125.639 119.914 -0.159 0.000 2.370 6 V HA 0.331 4.451 4.120 -0.000 0.000 0.283 6 V C -0.630 175.330 176.094 -0.224 0.000 1.023 6 V CA -0.722 61.536 62.300 -0.070 0.000 0.857 6 V CB 0.762 32.566 31.823 -0.033 0.000 0.985 6 V HN 0.610 nan 8.190 nan 0.000 0.443 7 F N 5.456 125.391 119.950 -0.024 0.000 2.375 7 F HA 0.456 4.983 4.527 -0.000 0.000 0.362 7 F C 0.030 175.843 175.800 0.022 0.000 1.129 7 F CA -0.340 57.652 58.000 -0.014 0.000 1.154 7 F CB 1.080 40.075 39.000 -0.008 0.000 1.205 7 F HN 0.327 nan 8.300 nan 0.000 0.513 8 L N 3.797 125.087 121.223 0.111 0.000 2.312 8 L HA 0.842 5.182 4.340 -0.000 0.000 0.281 8 L C 0.035 176.971 176.870 0.110 0.000 1.070 8 L CA 0.134 55.031 54.840 0.095 0.000 0.805 8 L CB 1.006 43.087 42.059 0.037 0.000 1.174 8 L HN 0.577 nan 8.230 nan 0.000 0.434 9 G N 2.346 111.217 108.800 0.119 0.000 2.680 9 G HA2 0.587 4.547 3.960 -0.000 0.000 0.290 9 G HA3 0.587 4.547 3.960 -0.000 0.000 0.290 9 G C -0.094 174.863 174.900 0.095 0.000 1.355 9 G CA -0.157 45.010 45.100 0.111 0.000 0.903 9 G HN 0.894 nan 8.290 nan 0.000 0.474 10 A N -0.737 122.128 122.820 0.075 0.000 2.021 10 A HA 0.699 5.019 4.320 -0.000 0.000 0.216 10 A C 1.256 178.884 177.584 0.073 0.000 1.163 10 A CA 1.961 54.025 52.037 0.045 0.000 0.676 10 A CB -0.264 18.741 19.000 0.009 0.000 0.818 10 A HN 2.161 nan 8.150 nan 0.000 0.453 11 A N -1.772 121.119 122.820 0.119 0.000 2.566 11 A HA 0.614 4.934 4.320 -0.000 0.000 0.290 11 A C -3.244 174.472 177.584 0.220 0.000 1.071 11 A CA -1.283 50.857 52.037 0.171 0.000 0.658 11 A CB 0.183 19.229 19.000 0.075 0.000 1.285 11 A HN -0.048 nan 8.150 nan 0.000 0.427 12 P HA 0.380 nan 4.420 nan 0.000 0.266 12 P C 0.985 178.464 177.300 0.298 0.000 1.195 12 P CA 1.933 65.194 63.100 0.268 0.000 0.768 12 P CB 0.742 32.572 31.700 0.218 0.000 0.838 13 G N 1.093 110.019 108.800 0.210 0.000 2.218 13 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 13 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 13 G C 0.632 175.617 174.900 0.141 0.000 0.994 13 G CA 0.175 45.377 45.100 0.169 0.000 0.637 13 G HN 0.549 nan 8.290 nan 0.000 0.505 14 V N -1.385 118.618 119.914 0.148 0.000 3.306 14 V HA 0.548 4.668 4.120 -0.000 0.000 0.264 14 V C 1.857 178.012 176.094 0.101 0.000 1.149 14 V CA 1.644 64.014 62.300 0.117 0.000 1.143 14 V CB -0.138 31.756 31.823 0.117 0.000 0.767 14 V HN 2.275 nan 8.190 nan 0.000 0.476 15 G N 0.356 109.223 108.800 0.113 0.000 2.135 15 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.183 15 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.183 15 G C 0.527 175.510 174.900 0.138 0.000 1.004 15 G CA 0.332 45.502 45.100 0.117 0.000 0.677 15 G HN 0.486 nan 8.290 nan 0.000 0.512 16 K N -0.396 120.081 120.400 0.129 0.000 2.002 16 K HA -0.060 4.260 4.320 -0.000 0.000 0.209 16 K C 2.582 179.166 176.600 -0.026 0.000 1.048 16 K CA 1.922 58.269 56.287 0.099 0.000 0.930 16 K CB -0.275 32.309 32.500 0.140 0.000 0.714 16 K HN 0.321 nan 8.250 nan 0.000 0.438 17 T N 0.422 114.988 114.554 0.019 0.000 2.737 17 T HA -0.171 4.179 4.350 -0.000 0.000 0.265 17 T C 1.609 176.277 174.700 -0.054 0.000 1.038 17 T CA 1.139 63.214 62.100 -0.041 0.000 1.144 17 T CB -0.418 68.447 68.868 -0.004 0.000 0.866 17 T HN 0.252 nan 8.240 nan 0.000 0.434 18 Y N 2.368 122.626 120.300 -0.071 0.000 2.165 18 Y HA 0.042 4.592 4.550 -0.000 0.000 0.286 18 Y C 1.513 177.352 175.900 -0.102 0.000 1.155 18 Y CA 0.589 58.652 58.100 -0.061 0.000 1.164 18 Y CB -0.576 37.871 38.460 -0.022 0.000 0.978 18 Y HN 0.228 nan 8.280 nan 0.000 0.513 22 Q N 0.983 120.676 119.800 -0.177 0.000 2.079 22 Q HA 0.005 4.345 4.340 -0.000 0.000 0.200 22 Q C 2.224 178.259 176.000 0.058 0.000 0.974 22 Q CA 1.879 57.617 55.803 -0.108 0.000 0.840 22 Q CB -0.067 28.563 28.738 -0.180 0.000 0.898 22 Q HN 0.541 nan 8.270 nan 0.000 0.430 23 A N 1.271 124.147 122.820 0.094 0.000 1.883 23 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 23 A C 2.358 180.137 177.584 0.325 0.000 1.186 23 A CA 2.074 54.261 52.037 0.250 0.000 0.624 23 A CB -0.779 18.438 19.000 0.362 0.000 0.822 23 A HN 0.373 nan 8.150 nan 0.000 0.444 24 A N -1.246 121.744 122.820 0.284 0.000 1.917 24 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 24 A C 2.089 179.671 177.584 -0.004 0.000 1.182 24 A CA 1.739 53.828 52.037 0.087 0.000 0.633 24 A CB -1.015 17.974 19.000 -0.017 0.000 0.819 24 A HN 0.706 nan 8.150 nan 0.000 0.448 25 H N -0.897 118.170 119.070 -0.005 0.000 2.423 25 H HA -0.001 4.555 4.556 -0.000 0.000 0.297 25 H C 2.524 177.854 175.328 0.004 0.000 1.075 25 H CA 1.269 57.306 56.048 -0.020 0.000 1.342 25 H CB -0.117 29.618 29.762 -0.045 0.000 1.395 25 H HN 0.553 nan 8.280 nan 0.000 0.530 26 A N 1.010 123.916 122.820 0.144 0.000 1.930 26 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 26 A C 2.348 179.977 177.584 0.073 0.000 1.175 26 A CA 1.006 53.104 52.037 0.102 0.000 0.627 26 A CB -0.146 18.919 19.000 0.108 0.000 0.815 26 A HN 0.302 nan 8.150 nan 0.000 0.443 27 Q N -0.766 119.076 119.800 0.070 0.000 2.084 27 Q HA -0.156 4.183 4.340 -0.000 0.000 0.202 27 Q C 2.124 178.115 176.000 -0.016 0.000 0.978 27 Q CA 1.480 57.298 55.803 0.025 0.000 0.844 27 Q CB -0.664 28.069 28.738 -0.009 0.000 0.898 27 Q HN 0.625 nan 8.270 nan 0.000 0.426 28 L N 0.986 122.183 121.223 -0.044 0.000 2.046 28 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 28 L C 2.369 179.225 176.870 -0.024 0.000 1.077 28 L CA 1.559 56.359 54.840 -0.067 0.000 0.747 28 L CB -0.199 41.772 42.059 -0.148 0.000 0.896 28 L HN 0.032 nan 8.230 nan 0.000 0.432 29 R N -0.677 119.829 120.500 0.010 0.000 2.159 29 R HA -0.160 4.180 4.340 -0.000 0.000 0.237 29 R C 1.763 178.071 176.300 0.014 0.000 1.131 29 R CA 1.497 57.611 56.100 0.022 0.000 0.982 29 R CB -0.307 30.018 30.300 0.042 0.000 0.868 29 R HN 0.580 nan 8.270 nan 0.000 0.453 30 Q N -0.642 119.165 119.800 0.013 0.000 2.322 30 Q HA 0.115 4.455 4.340 -0.000 0.000 0.203 30 Q C 0.666 176.665 176.000 -0.002 0.000 0.923 30 Q CA 0.386 56.194 55.803 0.010 0.000 0.949 30 Q CB 0.948 29.697 28.738 0.018 0.000 1.039 30 Q HN 0.527 nan 8.270 nan 0.000 0.496 31 G N 0.168 108.962 108.800 -0.011 0.000 2.159 31 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.256 31 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.256 31 G C 0.241 175.123 174.900 -0.030 0.000 0.977 31 G CA -0.026 45.063 45.100 -0.019 0.000 0.652 31 G HN 0.255 nan 8.290 nan 0.000 0.531 32 V N 1.196 121.088 119.914 -0.037 0.000 2.585 32 V HA 0.185 4.305 4.120 -0.000 0.000 0.296 32 V C 1.401 177.453 176.094 -0.070 0.000 1.035 32 V CA 0.094 62.361 62.300 -0.054 0.000 1.084 32 V CB 0.891 32.676 31.823 -0.063 0.000 0.953 32 V HN 0.390 nan 8.190 nan 0.000 0.483 33 R N 3.757 124.216 120.500 -0.069 0.000 2.441 33 R HA 0.322 4.662 4.340 -0.000 0.000 0.300 33 R C -0.426 175.817 176.300 -0.096 0.000 1.284 33 R CA -0.173 55.883 56.100 -0.074 0.000 1.069 33 R CB 0.175 30.439 30.300 -0.060 0.000 1.087 33 R HN 0.566 nan 8.270 nan 0.000 0.519 37 G N 0.233 109.004 108.800 -0.049 0.000 2.486 37 G HA2 0.452 4.412 3.960 -0.000 0.000 0.210 37 G HA3 0.452 4.412 3.960 -0.000 0.000 0.210 37 G C 0.399 175.271 174.900 -0.047 0.000 1.168 37 G CA 1.056 46.132 45.100 -0.040 0.000 0.820 37 G HN 1.938 nan 8.290 nan 0.000 0.544 38 V N 0.289 120.171 119.914 -0.053 0.000 2.737 38 V HA 0.567 4.687 4.120 -0.000 0.000 0.298 38 V C -1.789 174.258 176.094 -0.078 0.000 1.163 38 V CA -0.629 61.627 62.300 -0.074 0.000 0.925 38 V CB 2.026 33.790 31.823 -0.098 0.000 1.037 38 V HN 0.054 nan 8.190 nan 0.000 0.433 39 V N 6.290 126.149 119.914 -0.092 0.000 2.577 39 V HA 0.621 4.741 4.120 -0.000 0.000 0.303 39 V C -0.651 175.352 176.094 -0.153 0.000 1.042 39 V CA -0.649 61.589 62.300 -0.104 0.000 0.872 39 V CB 2.106 33.878 31.823 -0.084 0.000 0.998 39 V HN 0.851 nan 8.190 nan 0.000 0.423 40 E N 2.674 122.739 120.200 -0.224 0.000 2.046 40 E HA 0.254 4.604 4.350 -0.000 0.000 0.279 40 E C 0.908 177.253 176.600 -0.424 0.000 0.989 40 E CA -0.096 56.054 56.400 -0.416 0.000 0.798 40 E CB 1.768 31.052 29.700 -0.694 0.000 1.086 40 E HN 0.883 nan 8.360 nan 0.000 0.399 41 T N -1.665 112.724 114.554 -0.275 0.000 3.081 41 T HA -0.038 4.312 4.350 -0.000 0.000 0.255 41 T C 0.594 175.260 174.700 -0.057 0.000 1.113 41 T CA 0.035 62.056 62.100 -0.132 0.000 1.082 41 T CB -0.373 68.455 68.868 -0.066 0.000 0.939 41 T HN 0.731 nan 8.240 nan 0.000 0.506 42 H N 1.236 120.240 119.070 -0.111 0.000 2.655 42 H HA -0.165 4.391 4.556 -0.000 0.000 0.313 42 H C 1.493 176.739 175.328 -0.138 0.000 1.141 42 H CA 0.316 56.245 56.048 -0.198 0.000 1.138 42 H CB -1.560 28.198 29.762 -0.008 0.000 1.446 42 H HN 0.756 nan 8.280 nan 0.000 0.415 43 G N -0.565 108.215 108.800 -0.033 0.000 2.284 43 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.247 43 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.247 43 G C 0.424 175.332 174.900 0.014 0.000 1.012 43 G CA 0.153 45.244 45.100 -0.016 0.000 0.618 43 G HN 0.375 nan 8.290 nan 0.000 0.521 44 R N 0.946 121.468 120.500 0.037 0.000 2.351 44 R HA 0.553 4.893 4.340 -0.000 0.000 0.318 44 R C 1.622 177.943 176.300 0.036 0.000 1.055 44 R CA 0.528 56.653 56.100 0.041 0.000 0.968 44 R CB 0.734 31.072 30.300 0.062 0.000 0.974 44 R HN 0.485 nan 8.270 nan 0.000 0.439 45 A N 4.092 126.929 122.820 0.027 0.000 1.940 45 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 45 A C 1.894 179.503 177.584 0.042 0.000 1.176 45 A CA 1.781 53.832 52.037 0.024 0.000 0.631 45 A CB -0.243 18.767 19.000 0.016 0.000 0.814 45 A HN 0.844 nan 8.150 nan 0.000 0.446 46 E N -1.053 119.184 120.200 0.062 0.000 2.150 46 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 46 E C 1.643 178.347 176.600 0.173 0.000 0.985 46 E CA 1.554 58.023 56.400 0.115 0.000 0.814 46 E CB -0.652 29.120 29.700 0.120 0.000 0.752 46 E HN 0.428 nan 8.360 nan 0.000 0.466 47 T N 1.028 115.683 114.554 0.168 0.000 2.851 47 T HA -0.068 4.282 4.350 -0.000 0.000 0.262 47 T C 1.538 176.264 174.700 0.043 0.000 1.043 47 T CA 1.205 63.387 62.100 0.137 0.000 1.140 47 T CB -0.120 68.835 68.868 0.145 0.000 0.872 47 T HN 0.267 nan 8.240 nan 0.000 0.446 48 E N 1.429 121.647 120.200 0.030 0.000 2.097 48 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 48 E C 2.504 179.111 176.600 0.011 0.000 1.000 48 E CA 1.127 57.532 56.400 0.007 0.000 0.804 48 E CB -0.228 29.474 29.700 0.002 0.000 0.740 48 E HN 0.482 nan 8.360 nan 0.000 0.454 49 A N 1.128 123.959 122.820 0.018 0.000 1.898 49 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 49 A C 2.199 179.784 177.584 0.003 0.000 1.181 49 A CA 0.966 53.008 52.037 0.009 0.000 0.620 49 A CB -0.583 18.422 19.000 0.008 0.000 0.819 49 A HN 0.125 nan 8.150 nan 0.000 0.442 50 L N -1.043 120.168 121.223 -0.020 0.000 2.046 50 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 50 L C 2.571 179.540 176.870 0.165 0.000 1.077 50 L CA 1.246 56.075 54.840 -0.017 0.000 0.747 50 L CB -0.574 41.396 42.059 -0.149 0.000 0.896 50 L HN 0.467 nan 8.230 nan 0.000 0.432 51 L N 0.316 121.572 121.223 0.055 0.000 2.083 51 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 51 L C 2.123 179.007 176.870 0.023 0.000 1.083 51 L CA 1.762 56.616 54.840 0.024 0.000 0.752 51 L CB -0.769 41.281 42.059 -0.015 0.000 0.899 51 L HN 0.245 nan 8.230 nan 0.000 0.433 52 N N 0.075 118.792 118.700 0.029 0.000 2.453 52 N HA -0.046 4.694 4.740 -0.000 0.000 0.183 52 N C 1.604 177.135 175.510 0.035 0.000 1.041 52 N CA 1.106 54.168 53.050 0.019 0.000 0.900 52 N CB -0.458 38.037 38.487 0.013 0.000 0.961 52 N HN 0.515 nan 8.380 nan 0.000 0.443 53 G N -0.307 108.549 108.800 0.093 0.000 3.026 53 G HA2 0.229 4.189 3.960 -0.000 0.000 0.208 53 G HA3 0.229 4.189 3.960 -0.000 0.000 0.208 53 G C 0.147 175.032 174.900 -0.026 0.000 1.169 53 G CA 0.014 45.185 45.100 0.118 0.000 0.788 53 G HN 0.132 nan 8.290 nan 0.000 0.533 54 L N -0.059 121.125 121.223 -0.064 0.000 2.381 54 L HA 0.406 4.746 4.340 -0.000 0.000 0.268 54 L C -2.470 174.352 176.870 -0.081 0.000 0.997 54 L CA -2.383 52.379 54.840 -0.131 0.000 0.818 54 L CB 2.662 44.615 42.059 -0.176 0.000 1.310 54 L HN -0.220 nan 8.230 nan 0.000 0.416 55 P HA 0.109 nan 4.420 nan 0.000 0.266 55 P C -1.346 175.917 177.300 -0.061 0.000 1.195 55 P CA -0.057 63.006 63.100 -0.062 0.000 0.768 55 P CB 0.446 32.108 31.700 -0.064 0.000 0.838 56 Q N 1.172 120.942 119.800 -0.049 0.000 2.347 56 Q HA 0.419 4.759 4.340 -0.000 0.000 0.271 56 Q C -0.910 175.066 176.000 -0.040 0.000 1.064 56 Q CA -0.857 54.919 55.803 -0.046 0.000 0.800 56 Q CB 2.208 30.921 28.738 -0.041 0.000 1.304 56 Q HN 0.224 nan 8.270 nan 0.000 0.438 57 Q N 2.880 122.656 119.800 -0.040 0.000 2.303 57 Q HA 0.378 4.718 4.340 -0.000 0.000 0.257 57 Q C -2.472 173.509 176.000 -0.031 0.000 0.941 57 Q CA -1.901 53.882 55.803 -0.033 0.000 0.931 57 Q CB 1.012 29.730 28.738 -0.033 0.000 1.215 57 Q HN 0.236 nan 8.270 nan 0.000 0.437 58 P HA 0.025 nan 4.420 nan 0.000 0.267 58 P C -0.781 176.505 177.300 -0.023 0.000 1.200 58 P CA 0.043 63.128 63.100 -0.024 0.000 0.772 58 P CB 0.473 32.161 31.700 -0.020 0.000 0.855 59 L N 2.151 123.360 121.223 -0.024 0.000 2.417 59 L HA 0.200 4.540 4.340 -0.000 0.000 0.268 59 L C 0.551 177.414 176.870 -0.012 0.000 1.158 59 L CA -0.550 54.277 54.840 -0.021 0.000 0.819 59 L CB -0.095 41.949 42.059 -0.025 0.000 1.112 59 L HN 0.200 nan 8.230 nan 0.000 0.458 60 L N 3.325 124.543 121.223 -0.008 0.000 2.313 60 L HA 0.341 4.681 4.340 -0.000 0.000 0.282 60 L C 0.371 177.244 176.870 0.005 0.000 1.092 60 L CA -0.040 54.798 54.840 -0.003 0.000 0.831 60 L CB 0.454 42.511 42.059 -0.004 0.000 1.159 60 L HN 0.560 nan 8.230 nan 0.000 0.442 61 R N 2.702 123.206 120.500 0.007 0.000 2.312 61 R HA 0.529 4.869 4.340 -0.000 0.000 0.311 61 R C -0.550 175.763 176.300 0.021 0.000 1.004 61 R CA -0.249 55.860 56.100 0.016 0.000 0.902 61 R CB 1.198 31.506 30.300 0.013 0.000 1.073 61 R HN 0.775 nan 8.270 nan 0.000 0.457 62 T N 0.291 114.865 114.554 0.033 0.000 2.883 62 T HA 0.411 4.761 4.350 -0.000 0.000 0.296 62 T C -0.928 173.813 174.700 0.069 0.000 1.117 62 T CA -1.126 61.001 62.100 0.044 0.000 1.006 62 T CB 2.004 70.895 68.868 0.038 0.000 1.191 62 T HN 0.392 nan 8.240 nan 0.000 0.508 63 E N 0.934 121.181 120.200 0.080 0.000 2.166 63 E HA 0.472 4.822 4.350 -0.000 0.000 0.275 63 E C -1.689 175.014 176.600 0.172 0.000 0.941 63 E CA -0.529 55.929 56.400 0.096 0.000 0.784 63 E CB 1.901 31.636 29.700 0.058 0.000 1.115 63 E HN 0.745 nan 8.360 nan 0.000 0.399 64 Y N 1.827 122.135 120.300 0.013 0.000 2.362 64 Y HA 0.193 4.743 4.550 -0.000 0.000 0.326 64 Y C -0.158 175.749 175.900 0.012 0.000 1.083 64 Y CA -0.726 57.381 58.100 0.011 0.000 1.073 64 Y CB 0.928 39.396 38.460 0.013 0.000 1.211 64 Y HN 0.576 nan 8.280 nan 0.000 0.433 65 R N 3.982 124.184 120.500 -0.496 0.000 3.322 65 R HA -0.208 4.132 4.340 -0.000 0.000 0.253 65 R C 0.727 176.931 176.300 -0.160 0.000 0.987 65 R CA 1.150 57.011 56.100 -0.398 0.000 0.666 65 R CB -1.671 28.289 30.300 -0.568 0.000 1.072 65 R HN 1.458 nan 8.270 nan 0.000 0.447 69 L N 2.914 124.185 121.223 0.080 0.000 2.329 69 L HA 0.651 4.991 4.340 -0.000 0.000 0.279 69 L C -0.003 176.903 176.870 0.059 0.000 1.014 69 L CA -0.851 54.039 54.840 0.083 0.000 0.814 69 L CB 1.981 44.092 42.059 0.086 0.000 1.257 69 L HN 0.638 nan 8.230 nan 0.000 0.424 70 E N 1.945 122.178 120.200 0.055 0.000 2.212 70 E HA 0.595 4.945 4.350 -0.000 0.000 0.268 70 E C -1.142 175.474 176.600 0.025 0.000 0.902 70 E CA -0.693 55.723 56.400 0.028 0.000 0.779 70 E CB 2.926 32.630 29.700 0.008 0.000 1.172 70 E HN 0.314 nan 8.360 nan 0.000 0.409 74 L N 1.992 123.216 121.223 0.001 0.000 2.021 74 L HA -0.117 4.223 4.340 -0.000 0.000 0.215 74 L C 1.462 178.334 176.870 0.004 0.000 1.074 74 L CA 2.197 57.044 54.840 0.011 0.000 0.760 74 L CB -0.171 41.909 42.059 0.035 0.000 0.889 74 L HN 0.267 nan 8.230 nan 0.000 0.433 75 D N -0.323 120.074 120.400 -0.004 0.000 2.117 75 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 75 D C 2.151 178.445 176.300 -0.010 0.000 0.987 75 D CA 1.585 55.580 54.000 -0.009 0.000 0.829 75 D CB -0.145 40.645 40.800 -0.016 0.000 0.961 75 D HN 0.539 nan 8.370 nan 0.000 0.460 76 A N 0.671 123.484 122.820 -0.012 0.000 1.933 76 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 76 A C 2.422 179.996 177.584 -0.016 0.000 1.175 76 A CA 0.815 52.843 52.037 -0.015 0.000 0.628 76 A CB -0.675 18.315 19.000 -0.016 0.000 0.814 76 A HN 0.184 nan 8.150 nan 0.000 0.444 77 L N -0.746 120.468 121.223 -0.014 0.000 2.056 77 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 77 L C 2.536 179.397 176.870 -0.015 0.000 1.078 77 L CA 0.967 55.796 54.840 -0.017 0.000 0.749 77 L CB -0.544 41.505 42.059 -0.016 0.000 0.901 77 L HN 0.357 nan 8.230 nan 0.000 0.433 78 L N -0.113 121.105 121.223 -0.008 0.000 2.042 78 L HA -0.268 4.071 4.340 -0.000 0.000 0.210 78 L C 2.696 179.559 176.870 -0.010 0.000 1.076 78 L CA 1.517 56.353 54.840 -0.006 0.000 0.749 78 L CB -0.469 41.591 42.059 0.002 0.000 0.893 78 L HN 0.253 nan 8.230 nan 0.000 0.432 79 K N 0.077 120.470 120.400 -0.011 0.000 2.062 79 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 79 K C 2.153 178.743 176.600 -0.016 0.000 1.051 79 K CA 1.066 57.346 56.287 -0.013 0.000 0.941 79 K CB -0.066 32.427 32.500 -0.013 0.000 0.719 79 K HN 0.244 nan 8.250 nan 0.000 0.440 80 A N 0.989 123.798 122.820 -0.019 0.000 2.019 80 A HA 0.059 4.379 4.320 -0.000 0.000 0.219 80 A C 1.151 178.720 177.584 -0.026 0.000 1.164 80 A CA 1.301 53.324 52.037 -0.023 0.000 0.644 80 A CB -0.712 18.272 19.000 -0.027 0.000 0.805 80 A HN 0.559 nan 8.150 nan 0.000 0.449 81 A N -1.070 121.735 122.820 -0.025 0.000 2.519 81 A HA -0.074 4.246 4.320 -0.000 0.000 0.297 81 A C -1.278 176.285 177.584 -0.035 0.000 1.472 81 A CA 0.528 52.548 52.037 -0.027 0.000 0.739 81 A CB -2.161 16.826 19.000 -0.023 0.000 1.096 81 A HN 0.562 nan 8.150 nan 0.000 0.414 82 P HA 0.274 nan 4.420 nan 0.000 0.275 82 P C 1.083 178.347 177.300 -0.059 0.000 1.266 82 P CA 0.275 63.342 63.100 -0.054 0.000 0.793 82 P CB 1.098 32.761 31.700 -0.063 0.000 1.074 83 S N -0.601 115.057 115.700 -0.071 0.000 2.425 83 S HA 0.034 4.504 4.470 -0.000 0.000 0.225 83 S C 0.533 175.073 174.600 -0.101 0.000 1.024 83 S CA 0.243 58.397 58.200 -0.076 0.000 0.951 83 S CB -0.471 62.685 63.200 -0.072 0.000 0.796 83 S HN 0.379 nan 8.310 nan 0.000 0.498 84 L N 1.824 122.968 121.223 -0.132 0.000 2.438 84 L HA 0.671 5.011 4.340 -0.000 0.000 0.270 84 L C -1.557 175.210 176.870 -0.171 0.000 0.972 84 L CA -0.526 54.197 54.840 -0.196 0.000 0.831 84 L CB 2.063 43.935 42.059 -0.311 0.000 1.273 84 L HN -0.036 nan 8.230 nan 0.000 0.405 85 V N 5.670 125.501 119.914 -0.139 0.000 2.495 85 V HA 0.495 4.615 4.120 -0.000 0.000 0.298 85 V C -0.165 175.887 176.094 -0.070 0.000 1.031 85 V CA -0.667 61.578 62.300 -0.092 0.000 0.871 85 V CB 1.824 33.618 31.823 -0.048 0.000 0.988 85 V HN 0.603 nan 8.190 nan 0.000 0.432 86 L N 4.917 126.106 121.223 -0.057 0.000 2.276 86 L HA 0.628 4.968 4.340 -0.000 0.000 0.286 86 L C -0.712 176.163 176.870 0.009 0.000 1.061 86 L CA -0.572 54.266 54.840 -0.003 0.000 0.807 86 L CB 1.497 43.539 42.059 -0.028 0.000 1.177 86 L HN 0.380 nan 8.230 nan 0.000 0.429 87 V N 2.179 122.124 119.914 0.051 0.000 2.443 87 V HA 0.164 4.284 4.120 -0.000 0.000 0.272 87 V C -0.202 175.918 176.094 0.045 0.000 1.002 87 V CA -0.767 61.553 62.300 0.033 0.000 0.840 87 V CB 1.367 33.219 31.823 0.049 0.000 1.042 87 V HN 0.656 nan 8.190 nan 0.000 0.446 88 D N 3.221 123.624 120.400 0.004 0.000 2.449 88 D HA 0.128 4.768 4.640 -0.000 0.000 0.236 88 D C 0.582 176.888 176.300 0.010 0.000 1.149 88 D CA 0.808 54.811 54.000 0.005 0.000 0.878 88 D CB 0.642 41.415 40.800 -0.045 0.000 1.198 88 D HN 0.735 nan 8.370 nan 0.000 0.446 89 E N 0.424 120.652 120.200 0.047 0.000 2.442 89 E HA -0.233 4.117 4.350 -0.000 0.000 0.177 89 E C 0.623 177.264 176.600 0.070 0.000 1.505 89 E CA -0.256 56.173 56.400 0.049 0.000 0.662 89 E CB -0.840 28.884 29.700 0.040 0.000 1.117 89 E HN 0.292 nan 8.360 nan 0.000 0.375 90 L N 0.662 121.935 121.223 0.084 0.000 2.187 90 L HA -0.097 4.243 4.340 -0.000 0.000 0.213 90 L C 2.052 179.014 176.870 0.153 0.000 1.100 90 L CA 2.659 57.573 54.840 0.124 0.000 0.765 90 L CB -0.100 42.028 42.059 0.115 0.000 0.904 90 L HN 0.514 nan 8.230 nan 0.000 0.437 91 A N -2.263 120.585 122.820 0.048 0.000 2.275 91 A HA 0.007 4.327 4.320 -0.000 0.000 0.212 91 A C 0.599 178.219 177.584 0.060 0.000 1.201 91 A CA -0.178 51.878 52.037 0.032 0.000 0.843 91 A CB -1.159 17.712 19.000 -0.215 0.000 0.873 91 A HN 0.628 nan 8.150 nan 0.000 0.492 92 H N 0.778 119.841 119.070 -0.011 0.000 2.964 92 H HA 0.267 4.823 4.556 -0.000 0.000 0.328 92 H C -0.225 175.114 175.328 0.020 0.000 1.030 92 H CA 0.937 56.984 56.048 -0.001 0.000 1.445 92 H CB 0.454 30.220 29.762 0.008 0.000 1.449 92 H HN 0.098 nan 8.280 nan 0.000 0.581 93 T N 6.188 120.487 114.554 -0.424 0.000 2.771 93 T HA 0.133 4.483 4.350 -0.000 0.000 0.291 93 T C 0.143 174.479 174.700 -0.606 0.000 0.954 93 T CA -0.858 61.027 62.100 -0.359 0.000 1.045 93 T CB 0.181 68.920 68.868 -0.216 0.000 0.917 93 T HN 0.599 nan 8.240 nan 0.000 0.484 94 N N 1.800 120.342 118.700 -0.263 0.000 2.444 94 N HA 0.401 5.141 4.740 -0.000 0.000 0.255 94 N C 0.283 175.715 175.510 -0.130 0.000 1.255 94 N CA -0.389 52.599 53.050 -0.103 0.000 0.933 94 N CB 0.463 38.944 38.487 -0.010 0.000 1.143 94 N HN 0.803 nan 8.380 nan 0.000 0.453 95 A N 2.011 124.803 122.820 -0.046 0.000 2.561 95 A HA 0.163 4.483 4.320 -0.000 0.000 0.234 95 A C -1.957 175.515 177.584 -0.186 0.000 1.055 95 A CA -0.509 51.459 52.037 -0.116 0.000 0.756 95 A CB -0.726 18.250 19.000 -0.041 0.000 0.986 95 A HN 0.456 nan 8.150 nan 0.000 0.505 96 P HA 0.256 nan 4.420 nan 0.000 0.265 96 P C 1.087 178.293 177.300 -0.157 0.000 1.187 96 P CA 1.788 64.710 63.100 -0.297 0.000 0.766 96 P CB 0.567 31.951 31.700 -0.526 0.000 0.820 97 G N 1.099 109.833 108.800 -0.109 0.000 2.213 97 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.236 97 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.236 97 G C 0.417 175.272 174.900 -0.074 0.000 0.991 97 G CA -0.046 45.012 45.100 -0.071 0.000 0.629 97 G HN 0.587 nan 8.290 nan 0.000 0.517 98 S N -0.107 115.543 115.700 -0.083 0.000 2.572 98 S HA 0.363 4.833 4.470 -0.000 0.000 0.279 98 S C 1.474 176.002 174.600 -0.120 0.000 1.341 98 S CA 0.313 58.464 58.200 -0.082 0.000 1.043 98 S CB 1.533 64.698 63.200 -0.058 0.000 0.887 98 S HN 0.568 nan 8.310 nan 0.000 0.516 99 R N 1.408 121.802 120.500 -0.177 0.000 2.103 99 R HA -0.122 4.218 4.340 -0.000 0.000 0.242 99 R C 0.106 176.162 176.300 -0.406 0.000 1.142 99 R CA 1.457 57.368 56.100 -0.314 0.000 0.960 99 R CB -0.024 30.012 30.300 -0.441 0.000 0.858 99 R HN 0.658 nan 8.270 nan 0.000 0.439 100 H N -1.297 117.715 119.070 -0.097 0.000 2.492 100 H HA 0.153 4.709 4.556 -0.000 0.000 0.345 100 H C 0.690 175.929 175.328 -0.150 0.000 1.136 100 H CA -0.359 55.602 56.048 -0.144 0.000 1.202 100 H CB 2.189 31.836 29.762 -0.191 0.000 1.524 100 H HN 0.006 nan 8.280 nan 0.000 0.506 101 T N 1.568 116.094 114.554 -0.046 0.000 2.720 101 T HA -0.072 4.278 4.350 -0.000 0.000 0.268 101 T C 0.718 175.341 174.700 -0.127 0.000 1.037 101 T CA 1.202 63.246 62.100 -0.093 0.000 1.144 101 T CB 0.123 68.936 68.868 -0.091 0.000 0.864 101 T HN 0.233 nan 8.240 nan 0.000 0.444 102 K N 0.696 120.964 120.400 -0.221 0.000 2.324 102 K HA 0.410 4.730 4.320 -0.000 0.000 0.253 102 K C 0.742 177.206 176.600 -0.228 0.000 0.932 102 K CA -0.588 55.537 56.287 -0.271 0.000 0.799 102 K CB 2.082 34.263 32.500 -0.531 0.000 1.154 102 K HN -0.038 nan 8.250 nan 0.000 0.425 103 R N 2.368 122.860 120.500 -0.015 0.000 2.127 103 R HA -0.112 4.228 4.340 -0.000 0.000 0.238 103 R C 1.755 178.090 176.300 0.057 0.000 1.134 103 R CA 1.926 58.069 56.100 0.071 0.000 0.975 103 R CB -0.037 30.376 30.300 0.189 0.000 0.865 103 R HN 0.821 nan 8.270 nan 0.000 0.447 104 W N 0.591 121.910 121.300 0.031 0.000 2.374 104 W HA -0.187 4.473 4.660 -0.000 0.000 0.288 104 W C 0.981 177.475 176.519 -0.042 0.000 1.218 104 W CA 0.617 57.966 57.345 0.007 0.000 1.245 104 W CB -0.538 28.934 29.460 0.021 0.000 1.126 104 W HN 0.206 nan 8.180 nan 0.000 0.545 105 Q N 0.951 120.403 119.800 -0.581 0.000 2.123 105 Q HA -0.154 4.186 4.340 -0.000 0.000 0.199 105 Q C 1.837 177.496 176.000 -0.567 0.000 0.966 105 Q CA 1.909 57.257 55.803 -0.758 0.000 0.845 105 Q CB -0.265 27.816 28.738 -1.096 0.000 0.907 105 Q HN 0.135 nan 8.270 nan 0.000 0.439 106 D N 0.917 121.139 120.400 -0.297 0.000 2.092 106 D HA -0.166 4.474 4.640 -0.000 0.000 0.193 106 D C 1.799 178.086 176.300 -0.022 0.000 0.994 106 D CA 1.074 55.042 54.000 -0.053 0.000 0.828 106 D CB -0.233 40.595 40.800 0.046 0.000 0.963 106 D HN 0.216 nan 8.370 nan 0.000 0.450 107 I N 0.944 121.525 120.570 0.019 0.000 2.151 107 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 107 I C 2.418 178.567 176.117 0.054 0.000 1.080 107 I CA 1.047 62.384 61.300 0.062 0.000 1.339 107 I CB -0.202 37.868 38.000 0.117 0.000 1.039 107 I HN -0.015 nan 8.210 nan 0.000 0.409 108 Q N 0.284 120.120 119.800 0.060 0.000 2.152 108 Q HA -0.294 4.045 4.340 -0.000 0.000 0.206 108 Q C 2.021 178.033 176.000 0.019 0.000 0.985 108 Q CA 1.742 57.583 55.803 0.062 0.000 0.863 108 Q CB -0.465 28.329 28.738 0.094 0.000 0.904 108 Q HN 0.607 nan 8.270 nan 0.000 0.422 109 E N 0.226 120.417 120.200 -0.015 0.000 2.106 109 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 109 E C 2.098 178.713 176.600 0.025 0.000 0.984 109 E CA 0.405 56.816 56.400 0.018 0.000 0.806 109 E CB 0.049 29.787 29.700 0.064 0.000 0.750 109 E HN 0.273 nan 8.360 nan 0.000 0.458 110 L N 0.443 121.679 121.223 0.021 0.000 2.056 110 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 110 L C 2.510 179.385 176.870 0.008 0.000 1.078 110 L CA 0.801 55.649 54.840 0.014 0.000 0.749 110 L CB -0.392 41.675 42.059 0.014 0.000 0.901 110 L HN 0.233 nan 8.230 nan 0.000 0.433 111 L N -0.217 121.015 121.223 0.015 0.000 2.046 111 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 111 L C 2.901 179.773 176.870 0.003 0.000 1.077 111 L CA 1.159 56.003 54.840 0.007 0.000 0.747 111 L CB -0.836 41.234 42.059 0.017 0.000 0.896 111 L HN 0.255 nan 8.230 nan 0.000 0.432 112 A N 0.132 122.961 122.820 0.014 0.000 1.978 112 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 112 A C 2.312 179.900 177.584 0.007 0.000 1.170 112 A CA 1.708 53.754 52.037 0.015 0.000 0.636 112 A CB -0.551 18.465 19.000 0.026 0.000 0.810 112 A HN 0.410 nan 8.150 nan 0.000 0.448 113 A N -2.000 120.823 122.820 0.004 0.000 2.251 113 A HA 0.428 4.748 4.320 -0.000 0.000 0.209 113 A C 1.705 179.282 177.584 -0.012 0.000 1.187 113 A CA 1.117 53.153 52.037 -0.002 0.000 0.823 113 A CB -0.892 18.108 19.000 0.000 0.000 0.846 113 A HN 1.872 nan 8.150 nan 0.000 0.486 114 G N -0.878 107.911 108.800 -0.018 0.000 2.157 114 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.248 114 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.248 114 G C 0.068 174.945 174.900 -0.039 0.000 0.979 114 G CA 0.194 45.276 45.100 -0.031 0.000 0.650 114 G HN 0.476 nan 8.290 nan 0.000 0.529 115 I N 1.777 122.328 120.570 -0.032 0.000 2.342 115 I HA 0.285 4.455 4.170 -0.000 0.000 0.291 115 I C -0.209 175.885 176.117 -0.039 0.000 1.010 115 I CA -0.831 60.446 61.300 -0.039 0.000 1.308 115 I CB 0.846 38.828 38.000 -0.031 0.000 1.400 115 I HN -0.059 nan 8.210 nan 0.000 0.488 116 D N 5.795 126.161 120.400 -0.056 0.000 2.341 116 D HA 0.345 4.985 4.640 -0.000 0.000 0.245 116 D C -0.405 175.876 176.300 -0.031 0.000 1.106 116 D CA 0.046 54.019 54.000 -0.045 0.000 0.905 116 D CB 2.076 42.836 40.800 -0.066 0.000 1.202 116 D HN 0.059 nan 8.370 nan 0.000 0.426 117 V N 2.742 122.687 119.914 0.052 0.000 2.638 117 V HA 0.212 4.332 4.120 -0.000 0.000 0.306 117 V C -0.934 175.347 176.094 0.312 0.000 1.052 117 V CA -0.886 61.474 62.300 0.101 0.000 0.885 117 V CB 1.541 33.418 31.823 0.091 0.000 0.999 117 V HN 0.350 nan 8.190 nan 0.000 0.424 118 Y N 1.967 122.329 120.300 0.103 0.000 2.360 118 Y HA 0.795 5.345 4.550 -0.000 0.000 0.337 118 Y C 0.530 176.530 175.900 0.167 0.000 1.039 118 Y CA -0.975 57.244 58.100 0.199 0.000 1.109 118 Y CB 2.136 40.752 38.460 0.260 0.000 1.201 118 Y HN 0.664 nan 8.280 nan 0.000 0.458 119 T N 1.139 115.915 114.554 0.370 0.000 2.841 119 T HA 0.690 5.040 4.350 -0.000 0.000 0.296 119 T C -1.025 173.845 174.700 0.284 0.000 1.166 119 T CA -0.545 61.702 62.100 0.245 0.000 1.007 119 T CB 1.479 70.452 68.868 0.176 0.000 1.253 119 T HN 0.704 nan 8.240 nan 0.000 0.511 120 T N -0.740 113.930 114.554 0.193 0.000 2.900 120 T HA 0.813 5.163 4.350 -0.000 0.000 0.295 120 T C -1.231 173.562 174.700 0.155 0.000 1.044 120 T CA -0.792 61.423 62.100 0.192 0.000 0.995 120 T CB 1.567 70.519 68.868 0.141 0.000 1.072 120 T HN 0.655 nan 8.240 nan 0.000 0.473 121 V N 1.864 121.878 119.914 0.166 0.000 2.891 121 V HA 0.455 4.575 4.120 -0.000 0.000 0.304 121 V C -1.290 174.928 176.094 0.207 0.000 1.171 121 V CA -0.981 61.422 62.300 0.172 0.000 0.943 121 V CB 2.206 34.114 31.823 0.142 0.000 1.037 121 V HN 1.094 nan 8.190 nan 0.000 0.427 122 N N 3.398 122.275 118.700 0.294 0.000 2.529 122 N HA 0.295 5.035 4.740 -0.000 0.000 0.278 122 N C 0.748 176.387 175.510 0.215 0.000 1.146 122 N CA -0.080 53.121 53.050 0.252 0.000 0.980 122 N CB 1.984 40.620 38.487 0.247 0.000 1.124 122 N HN 0.518 nan 8.380 nan 0.000 0.458 123 V N 2.751 122.733 119.914 0.113 0.000 2.594 123 V HA -0.256 3.864 4.120 -0.000 0.000 0.253 123 V C 2.268 178.380 176.094 0.031 0.000 1.069 123 V CA 1.785 64.126 62.300 0.068 0.000 1.082 123 V CB -0.672 31.171 31.823 0.033 0.000 0.680 123 V HN 0.803 nan 8.190 nan 0.000 0.469 124 Q N -1.531 118.252 119.800 -0.028 0.000 2.368 124 Q HA -0.261 4.079 4.340 -0.000 0.000 0.210 124 Q C 1.610 177.523 176.000 -0.146 0.000 0.982 124 Q CA 1.986 57.727 55.803 -0.104 0.000 0.884 124 Q CB -0.540 28.127 28.738 -0.118 0.000 0.933 124 Q HN 0.753 nan 8.270 nan 0.000 0.460 125 H N -0.109 119.010 119.070 0.081 0.000 2.544 125 H HA 0.166 4.722 4.556 -0.000 0.000 0.269 125 H C 0.185 175.547 175.328 0.056 0.000 0.970 125 H CA -0.123 55.971 56.048 0.076 0.000 1.219 125 H CB 0.277 30.093 29.762 0.089 0.000 1.421 125 H HN 0.157 nan 8.280 nan 0.000 0.555 126 L N 2.141 123.440 121.223 0.127 0.000 2.559 126 L HA -0.077 4.263 4.340 -0.000 0.000 0.274 126 L C 1.845 178.749 176.870 0.057 0.000 1.205 126 L CA 0.561 55.445 54.840 0.072 0.000 0.907 126 L CB 0.545 42.629 42.059 0.041 0.000 1.153 126 L HN 0.172 nan 8.230 nan 0.000 0.490 127 E N 1.197 121.427 120.200 0.050 0.000 2.065 127 E HA -0.305 4.045 4.350 -0.000 0.000 0.201 127 E C 1.939 178.558 176.600 0.031 0.000 1.016 127 E CA 1.963 58.390 56.400 0.044 0.000 0.818 127 E CB 0.133 29.854 29.700 0.035 0.000 0.749 127 E HN 0.884 nan 8.360 nan 0.000 0.453 128 S N -0.032 115.682 115.700 0.023 0.000 2.442 128 S HA -0.115 4.355 4.470 -0.000 0.000 0.236 128 S C 1.770 176.376 174.600 0.011 0.000 1.007 128 S CA 0.815 59.024 58.200 0.015 0.000 0.965 128 S CB -0.208 63.000 63.200 0.013 0.000 0.773 128 S HN 0.267 nan 8.310 nan 0.000 0.504 129 L N 1.258 122.488 121.223 0.012 0.000 2.607 129 L HA 0.208 4.548 4.340 -0.000 0.000 0.228 129 L C 2.525 179.397 176.870 0.003 0.000 1.123 129 L CA -0.002 54.839 54.840 0.003 0.000 0.890 129 L CB -0.573 41.485 42.059 -0.001 0.000 1.103 129 L HN 0.427 nan 8.230 nan 0.000 0.468 130 N N 0.965 119.674 118.700 0.015 0.000 2.043 130 N HA -0.231 4.509 4.740 -0.000 0.000 0.193 130 N C 1.107 176.624 175.510 0.011 0.000 1.037 130 N CA 1.935 54.997 53.050 0.019 0.000 0.851 130 N CB 0.191 38.697 38.487 0.032 0.000 1.027 130 N HN 0.329 nan 8.380 nan 0.000 0.422 131 D N 0.561 120.966 120.400 0.008 0.000 2.117 131 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 131 D C 1.898 178.194 176.300 -0.006 0.000 0.982 131 D CA 0.705 54.707 54.000 0.003 0.000 0.828 131 D CB -0.416 40.386 40.800 0.004 0.000 0.967 131 D HN 0.466 nan 8.370 nan 0.000 0.464 132 Q N 0.809 120.602 119.800 -0.012 0.000 2.077 132 Q HA -0.161 4.179 4.340 -0.000 0.000 0.206 132 Q C 2.172 178.151 176.000 -0.036 0.000 0.989 132 Q CA 1.517 57.306 55.803 -0.024 0.000 0.853 132 Q CB 0.048 28.771 28.738 -0.026 0.000 0.907 132 Q HN 0.067 nan 8.270 nan 0.000 0.418 133 V N 0.781 120.675 119.914 -0.034 0.000 2.343 133 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 133 V C 2.492 178.567 176.094 -0.030 0.000 1.051 133 V CA 2.247 64.518 62.300 -0.047 0.000 1.036 133 V CB -0.726 31.081 31.823 -0.026 0.000 0.654 133 V HN 0.399 nan 8.190 nan 0.000 0.451 134 R N 0.218 120.714 120.500 -0.006 0.000 2.096 134 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 134 R C 2.323 178.618 176.300 -0.009 0.000 1.127 134 R CA 1.654 57.757 56.100 0.005 0.000 0.968 134 R CB -0.652 29.657 30.300 0.014 0.000 0.861 134 R HN 0.540 nan 8.270 nan 0.000 0.440 135 G N 0.571 109.361 108.800 -0.017 0.000 2.408 135 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 135 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 135 G C 1.424 176.303 174.900 -0.035 0.000 1.150 135 G CA 0.538 45.625 45.100 -0.021 0.000 0.776 135 G HN 0.254 nan 8.290 nan 0.000 0.542 136 I N 1.061 121.598 120.570 -0.055 0.000 2.193 136 I HA -0.109 4.061 4.170 -0.000 0.000 0.240 136 I C 3.086 179.148 176.117 -0.091 0.000 1.084 136 I CA 1.835 63.086 61.300 -0.082 0.000 1.365 136 I CB -0.012 37.918 38.000 -0.116 0.000 1.064 136 I HN 0.347 nan 8.210 nan 0.000 0.410 137 T N -2.941 111.556 114.554 -0.095 0.000 3.037 137 T HA 0.231 4.581 4.350 -0.000 0.000 0.251 137 T C 1.616 176.311 174.700 -0.008 0.000 1.079 137 T CA 0.533 62.581 62.100 -0.087 0.000 1.067 137 T CB 0.580 69.375 68.868 -0.121 0.000 0.948 137 T HN 0.500 nan 8.240 nan 0.000 0.496 138 G N 0.925 109.725 108.800 0.000 0.000 2.189 138 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.267 138 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.267 138 G C 0.085 175.010 174.900 0.043 0.000 0.975 138 G CA 0.242 45.354 45.100 0.020 0.000 0.644 138 G HN 0.770 nan 8.290 nan 0.000 0.537 139 V N 1.209 121.164 119.914 0.069 0.000 2.472 139 V HA 0.526 4.646 4.120 -0.000 0.000 0.290 139 V C 0.420 176.560 176.094 0.076 0.000 1.037 139 V CA -0.873 61.483 62.300 0.093 0.000 0.908 139 V CB 1.877 33.802 31.823 0.170 0.000 0.985 139 V HN 0.282 nan 8.190 nan 0.000 0.454 140 Q N 2.856 122.692 119.800 0.060 0.000 2.294 140 Q HA 0.333 4.673 4.340 -0.000 0.000 0.257 140 Q C -0.801 175.234 176.000 0.058 0.000 0.955 140 Q CA -0.200 55.634 55.803 0.051 0.000 0.936 140 Q CB 1.632 30.396 28.738 0.044 0.000 1.188 140 Q HN 0.605 nan 8.270 nan 0.000 0.420 141 V N 6.074 126.022 119.914 0.057 0.000 2.408 141 V HA 0.228 4.348 4.120 -0.000 0.000 0.267 141 V C 1.334 177.479 176.094 0.086 0.000 1.047 141 V CA 0.050 62.388 62.300 0.065 0.000 0.937 141 V CB 0.845 32.689 31.823 0.034 0.000 0.999 141 V HN 0.707 nan 8.190 nan 0.000 0.472 142 R N 2.116 122.675 120.500 0.099 0.000 2.206 142 R HA 0.184 4.524 4.340 -0.000 0.000 0.198 142 R C 0.249 176.614 176.300 0.108 0.000 0.986 142 R CA 0.162 56.315 56.100 0.089 0.000 1.029 142 R CB 0.634 30.975 30.300 0.068 0.000 0.966 142 R HN 0.668 nan 8.270 nan 0.000 0.487 143 E N 1.918 122.212 120.200 0.156 0.000 2.081 143 E HA 0.089 4.439 4.350 -0.000 0.000 0.281 143 E C -0.489 176.258 176.600 0.246 0.000 0.986 143 E CA -0.170 56.324 56.400 0.156 0.000 0.796 143 E CB 1.460 31.223 29.700 0.106 0.000 1.085 143 E HN 0.099 nan 8.360 nan 0.000 0.398 144 T N 0.260 114.928 114.554 0.190 0.000 2.940 144 T HA 0.643 4.993 4.350 -0.000 0.000 0.288 144 T C -0.711 174.100 174.700 0.184 0.000 1.045 144 T CA -0.972 61.246 62.100 0.197 0.000 1.018 144 T CB 1.395 70.349 68.868 0.144 0.000 1.151 144 T HN 0.190 nan 8.240 nan 0.000 0.529 145 L N 1.718 123.021 121.223 0.133 0.000 2.381 145 L HA 0.631 4.971 4.340 -0.000 0.000 0.274 145 L C -2.858 173.978 176.870 -0.056 0.000 0.988 145 L CA -2.299 52.555 54.840 0.024 0.000 0.824 145 L CB 1.706 43.779 42.059 0.025 0.000 1.263 145 L HN 0.433 nan 8.230 nan 0.000 0.410 146 P HA 0.179 nan 4.420 nan 0.000 0.267 146 P C -0.367 176.859 177.300 -0.123 0.000 1.205 146 P CA 0.042 63.059 63.100 -0.139 0.000 0.765 146 P CB 0.654 32.229 31.700 -0.208 0.000 0.828 147 D N 1.872 122.259 120.400 -0.022 0.000 2.149 147 D HA -0.198 4.441 4.640 -0.000 0.000 0.198 147 D C 1.546 177.859 176.300 0.022 0.000 0.990 147 D CA 1.083 55.084 54.000 0.002 0.000 0.839 147 D CB -0.574 40.247 40.800 0.034 0.000 0.948 147 D HN 0.560 nan 8.370 nan 0.000 0.460 148 W N 1.345 122.553 121.300 -0.153 0.000 2.305 148 W HA -0.296 4.364 4.660 -0.000 0.000 0.308 148 W C 1.600 178.008 176.519 -0.185 0.000 1.226 148 W CA 1.013 58.268 57.345 -0.150 0.000 1.253 148 W CB -0.219 29.148 29.460 -0.156 0.000 1.146 148 W HN -0.110 nan 8.180 nan 0.000 0.507 149 V N 1.523 121.285 119.914 -0.253 0.000 2.380 149 V HA -0.329 3.791 4.120 -0.000 0.000 0.251 149 V C 2.330 178.264 176.094 -0.267 0.000 1.063 149 V CA 1.779 63.861 62.300 -0.363 0.000 1.055 149 V CB -0.955 30.566 31.823 -0.503 0.000 0.657 149 V HN 0.233 nan 8.190 nan 0.000 0.455 150 L N 0.242 121.344 121.223 -0.201 0.000 2.395 150 L HA -0.137 4.203 4.340 -0.000 0.000 0.218 150 L C 2.624 179.384 176.870 -0.183 0.000 1.130 150 L CA 1.148 55.899 54.840 -0.148 0.000 0.826 150 L CB -0.439 41.564 42.059 -0.093 0.000 0.941 150 L HN 0.510 nan 8.230 nan 0.000 0.451 151 Q N 1.399 121.034 119.800 -0.275 0.000 2.119 151 Q HA -0.252 4.088 4.340 -0.000 0.000 0.201 151 Q C 1.729 177.555 176.000 -0.289 0.000 0.972 151 Q CA 2.058 57.690 55.803 -0.286 0.000 0.847 151 Q CB -0.356 28.151 28.738 -0.385 0.000 0.903 151 Q HN 0.647 nan 8.270 nan 0.000 0.433 152 E N 0.209 120.201 120.200 -0.346 0.000 2.478 152 E HA 0.221 4.571 4.350 -0.000 0.000 0.194 152 E C -0.007 176.537 176.600 -0.093 0.000 1.045 152 E CA 0.224 56.490 56.400 -0.224 0.000 0.868 152 E CB -0.105 29.444 29.700 -0.252 0.000 0.885 152 E HN 0.396 nan 8.360 nan 0.000 0.505 153 A N 1.432 124.193 122.820 -0.099 0.000 2.598 153 A HA 0.023 4.343 4.320 -0.000 0.000 0.239 153 A C -0.561 177.032 177.584 0.015 0.000 1.032 153 A CA 0.201 52.219 52.037 -0.032 0.000 0.760 153 A CB -0.359 18.602 19.000 -0.065 0.000 0.946 153 A HN 0.484 nan 8.150 nan 0.000 0.512 154 F N 2.122 122.020 119.950 -0.087 0.000 2.385 154 F HA 0.420 4.947 4.527 -0.000 0.000 0.360 154 F C 0.144 175.882 175.800 -0.104 0.000 1.122 154 F CA -0.076 57.877 58.000 -0.077 0.000 1.090 154 F CB 0.662 39.635 39.000 -0.045 0.000 1.150 154 F HN 0.819 nan 8.300 nan 0.000 0.472 155 D N 4.072 124.272 120.400 -0.333 0.000 2.775 155 D HA -0.252 4.388 4.640 -0.000 0.000 0.235 155 D C -0.193 175.954 176.300 -0.254 0.000 1.120 155 D CA 0.711 54.547 54.000 -0.274 0.000 0.708 155 D CB -1.202 39.500 40.800 -0.163 0.000 1.084 155 D HN 0.584 nan 8.370 nan 0.000 0.434 156 L N -0.107 120.982 121.223 -0.224 0.000 2.615 156 L HA 0.139 4.479 4.340 -0.000 0.000 0.284 156 L C -0.124 176.594 176.870 -0.254 0.000 1.237 156 L CA 0.530 55.230 54.840 -0.232 0.000 0.905 156 L CB 0.502 42.468 42.059 -0.154 0.000 1.149 156 L HN 0.055 nan 8.230 nan 0.000 0.499 157 V N 6.927 126.650 119.914 -0.318 0.000 2.638 157 V HA 0.395 4.515 4.120 -0.000 0.000 0.306 157 V C -0.724 175.303 176.094 -0.112 0.000 1.052 157 V CA -0.882 61.272 62.300 -0.243 0.000 0.885 157 V CB 2.017 33.638 31.823 -0.336 0.000 0.999 157 V HN 0.678 nan 8.190 nan 0.000 0.424 158 L N 7.876 129.072 121.223 -0.046 0.000 2.290 158 L HA 0.567 4.907 4.340 -0.000 0.000 0.284 158 L C -0.546 176.355 176.870 0.051 0.000 1.078 158 L CA 0.230 55.075 54.840 0.008 0.000 0.815 158 L CB 0.945 43.002 42.059 -0.002 0.000 1.162 158 L HN 0.504 nan 8.230 nan 0.000 0.435 159 I N 4.393 125.018 120.570 0.091 0.000 2.321 159 I HA 0.345 4.515 4.170 -0.000 0.000 0.291 159 I C -0.399 175.768 176.117 0.083 0.000 0.998 159 I CA -0.384 60.983 61.300 0.112 0.000 1.227 159 I CB 1.031 39.129 38.000 0.164 0.000 1.368 159 I HN 0.582 nan 8.210 nan 0.000 0.466 160 D N 6.004 126.443 120.400 0.066 0.000 2.457 160 D HA 0.721 5.361 4.640 -0.000 0.000 0.240 160 D C -1.560 174.769 176.300 0.049 0.000 1.041 160 D CA -0.355 53.674 54.000 0.049 0.000 0.861 160 D CB 2.018 42.838 40.800 0.033 0.000 1.394 160 D HN 0.291 nan 8.370 nan 0.000 0.473 161 L N 3.448 124.698 121.223 0.045 0.000 2.482 161 L HA 0.550 4.889 4.340 -0.000 0.000 0.263 161 L C -2.593 174.298 176.870 0.035 0.000 0.957 161 L CA -1.800 53.066 54.840 0.043 0.000 0.836 161 L CB 2.282 44.375 42.059 0.057 0.000 1.324 161 L HN 0.297 nan 8.230 nan 0.000 0.406 162 P HA 0.214 nan 4.420 nan 0.000 0.268 162 P C -2.228 175.091 177.300 0.032 0.000 1.204 162 P CA -0.960 62.153 63.100 0.023 0.000 0.768 162 P CB 0.167 31.878 31.700 0.018 0.000 0.842 163 P HA -0.233 nan 4.420 nan 0.000 0.217 163 P C 1.629 178.959 177.300 0.050 0.000 1.158 163 P CA 1.614 64.732 63.100 0.030 0.000 0.887 163 P CB -0.061 31.640 31.700 0.000 0.000 0.792 164 R N 0.098 120.618 120.500 0.034 0.000 2.091 164 R HA -0.208 4.132 4.340 -0.000 0.000 0.238 164 R C 2.249 178.574 176.300 0.042 0.000 1.136 164 R CA 1.898 58.019 56.100 0.034 0.000 0.959 164 R CB -0.560 29.752 30.300 0.021 0.000 0.856 164 R HN 0.216 nan 8.270 nan 0.000 0.437 165 E N 0.065 120.289 120.200 0.039 0.000 2.072 165 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 165 E C 2.029 178.664 176.600 0.058 0.000 0.985 165 E CA 0.833 57.256 56.400 0.039 0.000 0.801 165 E CB -0.019 29.699 29.700 0.030 0.000 0.750 165 E HN 0.201 nan 8.360 nan 0.000 0.452 166 L N 0.947 122.222 121.223 0.086 0.000 2.083 166 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 166 L C 2.063 179.029 176.870 0.159 0.000 1.083 166 L CA 1.446 56.370 54.840 0.140 0.000 0.752 166 L CB -0.322 41.849 42.059 0.187 0.000 0.899 166 L HN 0.191 nan 8.230 nan 0.000 0.433 167 L N -0.844 120.467 121.223 0.147 0.000 2.083 167 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 167 L C 2.480 179.384 176.870 0.057 0.000 1.083 167 L CA 1.436 56.350 54.840 0.124 0.000 0.752 167 L CB -0.594 41.529 42.059 0.107 0.000 0.899 167 L HN 0.357 nan 8.230 nan 0.000 0.433 168 E N -0.134 120.091 120.200 0.043 0.000 2.072 168 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 168 E C 2.335 178.940 176.600 0.008 0.000 0.985 168 E CA 0.859 57.271 56.400 0.020 0.000 0.801 168 E CB -0.058 29.652 29.700 0.017 0.000 0.750 168 E HN 0.439 nan 8.360 nan 0.000 0.452 169 R N 0.447 120.956 120.500 0.015 0.000 2.081 169 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 169 R C 2.492 178.773 176.300 -0.031 0.000 1.131 169 R CA 0.897 56.997 56.100 0.001 0.000 0.960 169 R CB -0.445 29.866 30.300 0.018 0.000 0.856 169 R HN 0.117 nan 8.270 nan 0.000 0.436 170 L N 1.384 122.573 121.223 -0.057 0.000 1.989 170 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 170 L C 2.482 179.291 176.870 -0.101 0.000 1.071 170 L CA 1.797 56.547 54.840 -0.151 0.000 0.749 170 L CB -0.499 41.405 42.059 -0.258 0.000 0.890 170 L HN 0.026 nan 8.230 nan 0.000 0.431 171 R N -0.745 119.723 120.500 -0.054 0.000 2.117 171 R HA -0.185 4.155 4.340 -0.000 0.000 0.243 171 R C 1.131 177.413 176.300 -0.029 0.000 1.143 171 R CA 1.864 57.943 56.100 -0.035 0.000 0.968 171 R CB -0.285 30.007 30.300 -0.013 0.000 0.863 171 R HN 0.440 nan 8.270 nan 0.000 0.444 172 D N -1.160 119.225 120.400 -0.025 0.000 2.340 172 D HA 0.111 4.751 4.640 -0.000 0.000 0.220 172 D C 0.729 177.018 176.300 -0.018 0.000 1.039 172 D CA 0.976 54.966 54.000 -0.017 0.000 0.866 172 D CB 0.629 41.423 40.800 -0.011 0.000 0.913 172 D HN 0.519 nan 8.370 nan 0.000 0.523 173 G N 1.297 110.079 108.800 -0.030 0.000 2.147 173 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.244 173 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.244 173 G C 1.000 175.896 174.900 -0.007 0.000 1.005 173 G CA 0.238 45.325 45.100 -0.022 0.000 0.713 173 G HN 0.372 nan 8.290 nan 0.000 0.515 174 K N -0.871 119.521 120.400 -0.013 0.000 2.353 174 K HA 0.354 4.674 4.320 -0.000 0.000 0.195 174 K C 0.529 177.138 176.600 0.015 0.000 1.031 174 K CA 0.272 56.563 56.287 0.007 0.000 1.079 174 K CB 1.254 33.755 32.500 0.002 0.000 0.857 174 K HN 0.262 nan 8.250 nan 0.000 0.535 175 V N 2.348 122.245 119.914 -0.028 0.000 2.294 175 V HA 0.140 4.260 4.120 -0.000 0.000 0.272 175 V C -0.885 175.161 176.094 -0.080 0.000 1.027 175 V CA -0.960 61.307 62.300 -0.056 0.000 0.823 175 V CB 0.046 31.772 31.823 -0.163 0.000 1.030 175 V HN 0.126 nan 8.190 nan 0.000 0.457 176 Y N 6.804 127.007 120.300 -0.162 0.000 2.336 176 Y HA 0.614 5.164 4.550 -0.000 0.000 0.335 176 Y C 0.016 175.713 175.900 -0.339 0.000 1.046 176 Y CA -0.094 57.871 58.100 -0.224 0.000 1.198 176 Y CB 1.231 39.576 38.460 -0.192 0.000 1.182 176 Y HN 0.539 nan 8.280 nan 0.000 0.502 184 A N 0.953 123.793 122.820 0.032 0.000 1.855 184 A HA 0.156 4.476 4.320 -0.000 0.000 0.215 184 A C 1.886 179.529 177.584 0.099 0.000 1.191 184 A CA 2.078 54.148 52.037 0.054 0.000 0.613 184 A CB -0.889 18.124 19.000 0.022 0.000 0.829 184 A HN 1.295 nan 8.150 nan 0.000 0.442 185 I N -1.262 119.350 120.570 0.070 0.000 2.614 185 I HA -0.093 4.077 4.170 -0.000 0.000 0.258 185 I C 1.225 177.486 176.117 0.239 0.000 1.189 185 I CA 1.408 62.800 61.300 0.153 0.000 1.462 185 I CB -0.962 37.042 38.000 0.006 0.000 1.092 185 I HN 0.041 nan 8.210 nan 0.000 0.442 186 D N 1.806 122.287 120.400 0.135 0.000 2.117 186 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 186 D C 2.345 178.739 176.300 0.156 0.000 0.987 186 D CA 1.953 56.030 54.000 0.128 0.000 0.829 186 D CB -0.190 40.651 40.800 0.069 0.000 0.961 186 D HN 0.486 nan 8.370 nan 0.000 0.460 187 A N -0.592 122.320 122.820 0.152 0.000 1.969 187 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 187 A C 2.065 179.738 177.584 0.148 0.000 1.169 187 A CA 0.881 52.994 52.037 0.126 0.000 0.635 187 A CB -0.698 18.369 19.000 0.111 0.000 0.810 187 A HN 0.285 nan 8.150 nan 0.000 0.445 188 F N -1.632 118.351 119.950 0.054 0.000 2.220 188 F HA 0.259 4.786 4.527 -0.000 0.000 0.290 188 F C 0.397 176.134 175.800 -0.105 0.000 1.080 188 F CA 0.332 58.319 58.000 -0.022 0.000 1.318 188 F CB 0.197 39.210 39.000 0.021 0.000 1.063 188 F HN 0.092 nan 8.300 nan 0.000 0.498 189 F N 1.966 122.067 119.950 0.251 0.000 2.626 189 F HA 0.195 4.722 4.527 -0.000 0.000 0.353 189 F C 0.516 176.345 175.800 0.049 0.000 1.230 189 F CA -0.202 57.885 58.000 0.145 0.000 1.298 189 F CB -0.510 38.575 39.000 0.141 0.000 1.670 189 F HN -0.155 nan 8.300 nan 0.000 0.633 190 T N -2.659 111.925 114.554 0.049 0.000 2.924 190 T HA 0.252 4.602 4.350 -0.000 0.000 0.291 190 T C 0.791 175.479 174.700 -0.020 0.000 1.045 190 T CA -0.741 61.375 62.100 0.025 0.000 1.015 190 T CB 1.949 70.814 68.868 -0.004 0.000 1.103 190 T HN 0.246 nan 8.240 nan 0.000 0.496 191 Q N 1.043 120.840 119.800 -0.004 0.000 2.084 191 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 191 Q C 2.119 178.092 176.000 -0.046 0.000 0.978 191 Q CA 2.946 58.740 55.803 -0.015 0.000 0.844 191 Q CB -1.065 27.672 28.738 -0.002 0.000 0.898 191 Q HN 0.967 nan 8.270 nan 0.000 0.426 192 T N -1.451 113.072 114.554 -0.052 0.000 2.812 192 T HA -0.038 4.312 4.350 -0.000 0.000 0.264 192 T C 1.576 176.210 174.700 -0.110 0.000 1.042 192 T CA 1.167 63.227 62.100 -0.067 0.000 1.140 192 T CB -0.397 68.439 68.868 -0.053 0.000 0.870 192 T HN 0.209 nan 8.240 nan 0.000 0.445 193 N N 1.627 120.238 118.700 -0.149 0.000 2.142 193 N HA 0.119 4.859 4.740 -0.000 0.000 0.186 193 N C 1.914 177.242 175.510 -0.302 0.000 1.023 193 N CA 0.823 53.722 53.050 -0.252 0.000 0.852 193 N CB -0.572 37.710 38.487 -0.341 0.000 0.998 193 N HN 0.374 nan 8.380 nan 0.000 0.424 194 L N 0.465 121.530 121.223 -0.263 0.000 2.141 194 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 194 L C 2.067 178.852 176.870 -0.142 0.000 1.094 194 L CA 1.001 55.702 54.840 -0.232 0.000 0.763 194 L CB -0.721 41.239 42.059 -0.165 0.000 0.908 194 L HN 0.152 nan 8.230 nan 0.000 0.437 195 T N -0.019 114.471 114.554 -0.107 0.000 2.708 195 T HA -0.180 4.170 4.350 -0.000 0.000 0.266 195 T C 2.039 176.688 174.700 -0.085 0.000 1.037 195 T CA 1.391 63.445 62.100 -0.076 0.000 1.146 195 T CB -0.231 68.602 68.868 -0.057 0.000 0.865 195 T HN 0.452 nan 8.240 nan 0.000 0.435 196 A N 1.061 123.815 122.820 -0.110 0.000 1.933 196 A HA 0.036 4.356 4.320 -0.000 0.000 0.218 196 A C 2.279 179.797 177.584 -0.111 0.000 1.175 196 A CA 1.165 53.139 52.037 -0.105 0.000 0.628 196 A CB -0.782 18.148 19.000 -0.118 0.000 0.814 196 A HN 0.480 nan 8.150 nan 0.000 0.444 197 L N -1.245 119.889 121.223 -0.150 0.000 2.156 197 L HA -0.095 4.244 4.340 -0.000 0.000 0.208 197 L C 2.720 179.545 176.870 -0.075 0.000 1.095 197 L CA 1.319 56.080 54.840 -0.132 0.000 0.770 197 L CB -0.415 41.526 42.059 -0.197 0.000 0.914 197 L HN 0.436 nan 8.230 nan 0.000 0.439 198 R N 0.662 121.121 120.500 -0.068 0.000 2.081 198 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 198 R C 1.206 177.487 176.300 -0.031 0.000 1.131 198 R CA 0.903 56.981 56.100 -0.036 0.000 0.960 198 R CB 0.023 30.305 30.300 -0.031 0.000 0.856 198 R HN 0.351 nan 8.270 nan 0.000 0.436 204 T N 1.395 115.938 114.554 -0.017 0.000 2.737 204 T HA -0.112 4.238 4.350 -0.000 0.000 0.265 204 T C 1.797 176.481 174.700 -0.027 0.000 1.038 204 T CA 1.579 63.668 62.100 -0.018 0.000 1.144 204 T CB -0.322 68.540 68.868 -0.009 0.000 0.866 204 T HN 0.400 nan 8.240 nan 0.000 0.434 205 A N 1.781 124.585 122.820 -0.028 0.000 1.873 205 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 205 A C 2.684 180.241 177.584 -0.045 0.000 1.193 205 A CA 2.181 54.194 52.037 -0.040 0.000 0.629 205 A CB -1.340 17.639 19.000 -0.035 0.000 0.826 205 A HN 0.521 nan 8.150 nan 0.000 0.447 206 A N -0.290 122.508 122.820 -0.036 0.000 1.873 206 A HA 0.061 4.381 4.320 -0.000 0.000 0.218 206 A C 2.531 180.092 177.584 -0.038 0.000 1.193 206 A CA 2.642 54.658 52.037 -0.036 0.000 0.629 206 A CB -1.137 17.846 19.000 -0.028 0.000 0.826 206 A HN 1.221 nan 8.150 nan 0.000 0.447 207 A N -1.778 121.022 122.820 -0.033 0.000 1.968 207 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 207 A C 2.176 179.737 177.584 -0.038 0.000 1.169 207 A CA 1.639 53.658 52.037 -0.030 0.000 0.638 207 A CB -0.365 18.622 19.000 -0.021 0.000 0.812 207 A HN 0.558 nan 8.150 nan 0.000 0.446 208 Q N 0.083 119.854 119.800 -0.048 0.000 2.096 208 Q HA -0.055 4.285 4.340 -0.000 0.000 0.197 208 Q C 2.018 177.971 176.000 -0.079 0.000 0.964 208 Q CA 1.627 57.392 55.803 -0.063 0.000 0.838 208 Q CB -0.252 28.445 28.738 -0.069 0.000 0.906 208 Q HN 0.376 nan 8.270 nan 0.000 0.444 209 V N 1.507 121.373 119.914 -0.081 0.000 2.469 209 V HA -0.204 3.916 4.120 -0.000 0.000 0.251 209 V C 1.111 177.159 176.094 -0.078 0.000 1.064 209 V CA 1.746 63.991 62.300 -0.092 0.000 1.066 209 V CB -0.416 31.355 31.823 -0.087 0.000 0.667 209 V HN 0.287 nan 8.190 nan 0.000 0.461 210 D N 0.000 120.364 120.400 -0.059 0.000 6.856 210 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 210 D CA 0.000 53.972 54.000 -0.047 0.000 0.868 210 D CB 0.000 40.778 40.800 -0.036 0.000 0.688 210 D HN 0.000 nan 8.370 nan 0.000 0.683