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 3cvj_1_D DATA FIRST_RESID 2 DATA SEQUENCE TSSFTDYCKF FNRILSEVQE TQEQAIIKGA HLVSEAVXNG GRFYVFGSGH DATA SEQUENCE SHXIAEEIYN RAGGLALVTA ILPPELXLHE RPNKSTYLER IEGLSKSYLK DATA SEQUENCE LHQVTNKDVI XIISNSGRNT VPVEXAIESR NIGAKVIAXT SXKHSQKVTS DATA SEQUENCE RHKSGKKLYE YADVVLDNGA PVGDAGFQIA NSEIYSGATS DSIGCFLAQA DATA SEQUENCE LIVETLHLLV QQGFEPPVFK SSNVDGADLY NDKIFNEYVK W 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.723 174.700 0.039 0.000 1.109 2 T CA 0.000 62.118 62.100 0.029 0.000 1.349 2 T CB 0.000 68.886 68.868 0.031 0.000 0.612 3 S N -0.115 115.620 115.700 0.059 0.000 2.548 3 S HA 0.644 5.113 4.470 -0.003 0.000 0.286 3 S C 0.875 175.545 174.600 0.118 0.000 1.098 3 S CA 0.105 58.355 58.200 0.083 0.000 0.930 3 S CB 1.534 64.790 63.200 0.093 0.000 1.070 3 S HN 0.949 nan 8.310 nan 0.000 0.480 4 S N 3.588 119.371 115.700 0.138 0.000 2.535 4 S HA 0.104 4.572 4.470 -0.003 0.000 0.214 4 S C 1.412 176.109 174.600 0.163 0.000 0.980 4 S CA -0.152 58.153 58.200 0.174 0.000 0.907 4 S CB -0.476 62.827 63.200 0.173 0.000 0.790 4 S HN 0.666 nan 8.310 nan 0.000 0.510 5 F N 3.603 123.567 119.950 0.023 0.000 2.069 5 F HA -0.098 4.427 4.527 -0.003 0.000 0.298 5 F C 2.406 178.231 175.800 0.041 0.000 1.113 5 F CA 1.975 59.987 58.000 0.019 0.000 1.214 5 F CB -1.093 37.909 39.000 0.004 0.000 0.978 5 F HN 0.200 nan 8.300 nan 0.000 0.474 6 T N -0.030 114.517 114.554 -0.012 0.000 2.746 6 T HA -0.187 4.162 4.350 -0.003 0.000 0.267 6 T C 1.522 176.175 174.700 -0.078 0.000 1.039 6 T CA 1.641 63.680 62.100 -0.102 0.000 1.142 6 T CB -0.413 68.464 68.868 0.015 0.000 0.866 6 T HN 0.222 nan 8.240 nan 0.000 0.444 7 D N -0.034 120.392 120.400 0.044 0.000 2.123 7 D HA -0.084 4.554 4.640 -0.003 0.000 0.196 7 D C 1.676 178.038 176.300 0.102 0.000 0.992 7 D CA 0.991 55.092 54.000 0.167 0.000 0.833 7 D CB -0.350 40.675 40.800 0.376 0.000 0.954 7 D HN 0.417 nan 8.370 nan 0.000 0.455 8 Y N 0.815 120.929 120.300 -0.311 0.000 2.263 8 Y HA -0.144 4.405 4.550 -0.003 0.000 0.292 8 Y C 2.283 178.051 175.900 -0.219 0.000 1.130 8 Y CA 0.541 58.285 58.100 -0.593 0.000 1.179 8 Y CB -0.431 37.571 38.460 -0.763 0.000 0.998 8 Y HN -0.008 nan 8.280 nan 0.000 0.532 9 C N 0.732 119.783 119.300 -0.415 0.000 2.436 9 C HA -0.182 4.276 4.460 -0.003 0.000 0.277 9 C C 2.666 177.544 174.990 -0.186 0.000 1.241 9 C CA 1.552 60.333 59.018 -0.395 0.000 1.721 9 C CB -0.909 26.539 27.740 -0.486 0.000 2.043 9 C HN 0.510 nan 8.230 nan 0.000 0.472 10 K N -0.224 120.115 120.400 -0.103 0.000 2.103 10 K HA -0.193 4.126 4.320 -0.003 0.000 0.207 10 K C 1.782 178.387 176.600 0.008 0.000 1.048 10 K CA 1.679 57.952 56.287 -0.024 0.000 0.930 10 K CB -0.385 32.131 32.500 0.027 0.000 0.716 10 K HN 0.610 nan 8.250 nan 0.000 0.444 11 F N 0.592 120.484 119.950 -0.097 0.000 2.128 11 F HA -0.135 4.391 4.527 -0.003 0.000 0.295 11 F C 1.985 177.700 175.800 -0.141 0.000 1.100 11 F CA 1.003 58.977 58.000 -0.044 0.000 1.260 11 F CB -0.327 38.749 39.000 0.126 0.000 1.009 11 F HN -0.070 nan 8.300 nan 0.000 0.476 12 F N 1.486 121.188 119.950 -0.414 0.000 2.146 12 F HA -0.183 4.342 4.527 -0.003 0.000 0.298 12 F C 2.105 177.684 175.800 -0.369 0.000 1.096 12 F CA 1.873 59.584 58.000 -0.481 0.000 1.275 12 F CB -0.666 38.012 39.000 -0.538 0.000 1.008 12 F HN -0.079 nan 8.300 nan 0.000 0.480 13 N N 0.381 118.998 118.700 -0.139 0.000 2.244 13 N HA -0.152 4.587 4.740 -0.003 0.000 0.183 13 N C 1.975 177.338 175.510 -0.245 0.000 1.016 13 N CA 0.933 53.898 53.050 -0.143 0.000 0.866 13 N CB -0.477 37.968 38.487 -0.070 0.000 0.980 13 N HN 0.360 nan 8.380 nan 0.000 0.430 14 R N 0.728 121.071 120.500 -0.261 0.000 2.066 14 R HA 0.058 4.396 4.340 -0.003 0.000 0.232 14 R C 2.073 178.189 176.300 -0.307 0.000 1.131 14 R CA 0.865 56.820 56.100 -0.241 0.000 0.955 14 R CB -0.225 29.947 30.300 -0.213 0.000 0.851 14 R HN 0.140 nan 8.270 nan 0.000 0.432 15 I N 0.972 121.271 120.570 -0.453 0.000 2.163 15 I HA -0.303 3.866 4.170 -0.003 0.000 0.243 15 I C 2.365 178.229 176.117 -0.423 0.000 1.085 15 I CA 0.819 61.846 61.300 -0.454 0.000 1.347 15 I CB -0.287 37.363 38.000 -0.584 0.000 1.044 15 I HN 0.255 nan 8.210 nan 0.000 0.408 16 L N 0.314 121.205 121.223 -0.554 0.000 2.017 16 L HA -0.173 4.165 4.340 -0.003 0.000 0.208 16 L C 2.598 179.281 176.870 -0.311 0.000 1.073 16 L CA 1.885 56.423 54.840 -0.502 0.000 0.745 16 L CB -0.677 41.030 42.059 -0.587 0.000 0.894 16 L HN 0.064 nan 8.230 nan 0.000 0.432 17 S N -0.558 114.991 115.700 -0.252 0.000 2.370 17 S HA -0.266 4.203 4.470 -0.003 0.000 0.226 17 S C 1.894 176.414 174.600 -0.134 0.000 1.033 17 S CA 1.574 59.675 58.200 -0.165 0.000 1.011 17 S CB -0.388 62.731 63.200 -0.134 0.000 0.852 17 S HN 0.605 nan 8.310 nan 0.000 0.457 18 E N 0.557 120.666 120.200 -0.152 0.000 2.110 18 E HA -0.125 4.224 4.350 -0.003 0.000 0.193 18 E C 1.921 178.467 176.600 -0.090 0.000 0.988 18 E CA 1.076 57.407 56.400 -0.114 0.000 0.804 18 E CB 0.011 29.635 29.700 -0.127 0.000 0.745 18 E HN 0.301 nan 8.360 nan 0.000 0.458 19 V N 1.153 121.001 119.914 -0.109 0.000 2.307 19 V HA -0.249 3.870 4.120 -0.003 0.000 0.245 19 V C 2.336 178.430 176.094 -0.000 0.000 1.045 19 V CA 1.900 64.168 62.300 -0.055 0.000 1.024 19 V CB -0.460 31.328 31.823 -0.060 0.000 0.651 19 V HN 0.315 nan 8.190 nan 0.000 0.449 20 Q N -0.393 119.397 119.800 -0.016 0.000 2.170 20 Q HA -0.238 4.100 4.340 -0.003 0.000 0.203 20 Q C 2.105 178.116 176.000 0.017 0.000 0.976 20 Q CA 1.626 57.453 55.803 0.040 0.000 0.858 20 Q CB -0.115 28.621 28.738 -0.003 0.000 0.907 20 Q HN 0.700 nan 8.270 nan 0.000 0.433 21 E N -0.554 119.637 120.200 -0.016 0.000 2.299 21 E HA -0.079 4.270 4.350 -0.003 0.000 0.193 21 E C 1.669 178.264 176.600 -0.009 0.000 0.998 21 E CA 1.426 57.817 56.400 -0.016 0.000 0.851 21 E CB 0.355 30.037 29.700 -0.031 0.000 0.795 21 E HN 0.398 nan 8.360 nan 0.000 0.492 22 T N -2.697 111.851 114.554 -0.009 0.000 2.959 22 T HA 0.077 4.426 4.350 -0.003 0.000 0.254 22 T C 1.501 176.201 174.700 0.001 0.000 1.003 22 T CA -0.281 61.813 62.100 -0.010 0.000 0.950 22 T CB 0.381 69.235 68.868 -0.023 0.000 1.090 22 T HN -0.155 nan 8.240 nan 0.000 0.503 23 Q N 0.955 120.764 119.800 0.015 0.000 2.319 23 Q HA 0.294 4.633 4.340 -0.003 0.000 0.202 23 Q C 1.716 177.732 176.000 0.026 0.000 0.896 23 Q CA 0.176 55.993 55.803 0.023 0.000 0.942 23 Q CB 0.469 29.230 28.738 0.039 0.000 1.083 23 Q HN 0.773 nan 8.270 nan 0.000 0.510 24 E N 0.926 121.141 120.200 0.025 0.000 2.049 24 E HA -0.240 4.109 4.350 -0.003 0.000 0.198 24 E C 1.309 177.922 176.600 0.021 0.000 1.007 24 E CA 1.244 57.658 56.400 0.022 0.000 0.809 24 E CB 0.402 30.114 29.700 0.021 0.000 0.749 24 E HN 0.122 nan 8.360 nan 0.000 0.450 25 Q N -0.120 119.692 119.800 0.020 0.000 2.170 25 Q HA -0.117 4.221 4.340 -0.003 0.000 0.203 25 Q C 1.956 177.973 176.000 0.028 0.000 0.976 25 Q CA 1.521 57.339 55.803 0.024 0.000 0.858 25 Q CB -0.493 28.254 28.738 0.016 0.000 0.907 25 Q HN 0.415 nan 8.270 nan 0.000 0.433 26 A N 0.394 123.228 122.820 0.022 0.000 1.930 26 A HA -0.062 4.256 4.320 -0.003 0.000 0.215 26 A C 2.027 179.626 177.584 0.025 0.000 1.176 26 A CA 0.604 52.656 52.037 0.024 0.000 0.632 26 A CB -0.247 18.766 19.000 0.022 0.000 0.819 26 A HN 0.222 nan 8.150 nan 0.000 0.445 27 I N 0.207 120.787 120.570 0.017 0.000 2.226 27 I HA -0.212 3.956 4.170 -0.003 0.000 0.245 27 I C 2.344 178.464 176.117 0.006 0.000 1.100 27 I CA 1.335 62.636 61.300 0.001 0.000 1.374 27 I CB -0.950 37.039 38.000 -0.019 0.000 1.057 27 I HN 0.311 nan 8.210 nan 0.000 0.413 28 I N 0.443 121.032 120.570 0.031 0.000 2.252 28 I HA -0.297 3.872 4.170 -0.003 0.000 0.245 28 I C 2.596 178.804 176.117 0.153 0.000 1.102 28 I CA 1.154 62.496 61.300 0.070 0.000 1.385 28 I CB -0.334 37.725 38.000 0.099 0.000 1.064 28 I HN 0.190 nan 8.210 nan 0.000 0.414 29 K N 1.091 121.559 120.400 0.114 0.000 2.057 29 K HA -0.129 4.190 4.320 -0.003 0.000 0.206 29 K C 2.117 178.763 176.600 0.076 0.000 1.050 29 K CA 1.481 57.834 56.287 0.109 0.000 0.935 29 K CB -0.292 32.237 32.500 0.047 0.000 0.715 29 K HN 0.357 nan 8.250 nan 0.000 0.439 30 G N 0.333 109.150 108.800 0.028 0.000 2.402 30 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.216 30 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.216 30 G C 1.537 176.387 174.900 -0.084 0.000 1.162 30 G CA 0.834 45.920 45.100 -0.022 0.000 0.777 30 G HN 0.417 nan 8.290 nan 0.000 0.539 31 A N 0.287 123.061 122.820 -0.077 0.000 1.969 31 A HA 0.005 4.324 4.320 -0.003 0.000 0.218 31 A C 2.050 179.521 177.584 -0.189 0.000 1.169 31 A CA 1.810 53.757 52.037 -0.149 0.000 0.635 31 A CB -0.613 18.304 19.000 -0.137 0.000 0.810 31 A HN 0.489 nan 8.150 nan 0.000 0.445 32 H N -0.372 118.648 119.070 -0.083 0.000 2.353 32 H HA 0.002 4.556 4.556 -0.003 0.000 0.300 32 H C 1.938 177.204 175.328 -0.103 0.000 1.090 32 H CA 1.784 57.785 56.048 -0.079 0.000 1.327 32 H CB -0.116 29.615 29.762 -0.051 0.000 1.383 32 H HN 0.365 nan 8.280 nan 0.000 0.508 33 L N -0.447 120.781 121.223 0.008 0.000 2.017 33 L HA -0.186 4.152 4.340 -0.003 0.000 0.208 33 L C 2.276 179.066 176.870 -0.134 0.000 1.073 33 L CA 1.005 55.815 54.840 -0.049 0.000 0.745 33 L CB -0.388 41.638 42.059 -0.054 0.000 0.894 33 L HN 0.193 nan 8.230 nan 0.000 0.432 34 V N -0.167 119.600 119.914 -0.245 0.000 2.307 34 V HA -0.259 3.860 4.120 -0.003 0.000 0.245 34 V C 2.688 178.630 176.094 -0.254 0.000 1.045 34 V CA 1.947 64.023 62.300 -0.373 0.000 1.024 34 V CB -0.691 30.753 31.823 -0.630 0.000 0.651 34 V HN 0.615 nan 8.190 nan 0.000 0.449 35 S N 0.322 115.888 115.700 -0.225 0.000 2.370 35 S HA -0.280 4.189 4.470 -0.003 0.000 0.226 35 S C 1.812 176.279 174.600 -0.222 0.000 1.033 35 S CA 1.808 59.871 58.200 -0.229 0.000 1.011 35 S CB -0.575 62.488 63.200 -0.229 0.000 0.852 35 S HN 0.709 nan 8.310 nan 0.000 0.457 36 E N 1.730 121.844 120.200 -0.144 0.000 2.106 36 E HA 0.010 4.359 4.350 -0.003 0.000 0.192 36 E C 2.397 178.936 176.600 -0.103 0.000 0.984 36 E CA 0.935 57.273 56.400 -0.103 0.000 0.806 36 E CB -0.401 29.277 29.700 -0.035 0.000 0.750 36 E HN 0.717 nan 8.360 nan 0.000 0.458 37 A N 1.131 123.891 122.820 -0.101 0.000 1.898 37 A HA -0.055 4.264 4.320 -0.003 0.000 0.216 37 A C 1.593 179.133 177.584 -0.072 0.000 1.181 37 A CA 0.577 52.578 52.037 -0.061 0.000 0.620 37 A CB -0.422 18.551 19.000 -0.045 0.000 0.819 37 A HN 0.048 nan 8.150 nan 0.000 0.442 41 G N 0.615 109.436 108.800 0.036 0.000 2.136 41 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.242 41 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.242 41 G C 0.315 175.251 174.900 0.061 0.000 0.989 41 G CA 0.250 45.386 45.100 0.060 0.000 0.682 41 G HN 0.551 nan 8.290 nan 0.000 0.522 42 G N -1.017 107.811 108.800 0.046 0.000 2.522 42 G HA2 0.716 4.674 3.960 -0.003 0.000 0.304 42 G HA3 0.716 4.674 3.960 -0.003 0.000 0.304 42 G C 0.063 175.001 174.900 0.063 0.000 1.210 42 G CA -0.783 44.357 45.100 0.067 0.000 0.960 42 G HN 0.477 nan 8.290 nan 0.000 0.497 43 R N -1.286 119.266 120.500 0.086 0.000 2.919 43 R HA 0.423 4.762 4.340 -0.003 0.000 0.260 43 R C -1.650 174.690 176.300 0.068 0.000 1.067 43 R CA -0.799 55.302 56.100 0.002 0.000 1.003 43 R CB 2.089 32.271 30.300 -0.197 0.000 1.192 43 R HN 0.356 nan 8.270 nan 0.000 0.488 44 F N 2.405 122.234 119.950 -0.201 0.000 2.325 44 F HA 0.380 4.905 4.527 -0.004 0.000 0.369 44 F C -1.247 174.439 175.800 -0.190 0.000 1.095 44 F CA -1.700 56.238 58.000 -0.103 0.000 1.082 44 F CB 0.091 39.062 39.000 -0.048 0.000 1.289 44 F HN 0.348 nan 8.300 nan 0.000 0.462 45 Y N 3.973 124.343 120.300 0.118 0.000 2.299 45 Y HA 0.571 5.119 4.550 -0.004 0.000 0.326 45 Y C -0.093 175.652 175.900 -0.258 0.000 1.164 45 Y CA -0.601 57.438 58.100 -0.101 0.000 1.234 45 Y CB 1.336 39.776 38.460 -0.034 0.000 1.219 45 Y HN 0.226 nan 8.280 nan 0.000 0.497 46 V N 4.361 124.186 119.914 -0.148 0.000 2.623 46 V HA 0.438 4.556 4.120 -0.003 0.000 0.304 46 V C -1.222 174.879 176.094 0.011 0.000 1.054 46 V CA -1.132 61.062 62.300 -0.175 0.000 0.882 46 V CB 1.759 33.361 31.823 -0.367 0.000 1.002 46 V HN 0.609 nan 8.190 nan 0.000 0.424 47 F N 2.718 122.619 119.950 -0.082 0.000 2.581 47 F HA 0.898 5.424 4.527 -0.003 0.000 0.311 47 F C 0.013 175.810 175.800 -0.005 0.000 1.113 47 F CA -0.072 57.897 58.000 -0.051 0.000 0.935 47 F CB 2.242 41.219 39.000 -0.037 0.000 1.232 47 F HN 0.727 nan 8.300 nan 0.000 0.445 48 G N 2.429 110.615 108.800 -1.024 0.000 2.696 48 G HA2 0.496 4.455 3.960 -0.003 0.000 0.295 48 G HA3 0.496 4.455 3.960 -0.003 0.000 0.295 48 G C -1.989 172.364 174.900 -0.912 0.000 1.398 48 G CA -0.820 43.797 45.100 -0.805 0.000 0.920 48 G HN 0.762 nan 8.290 nan 0.000 0.492 49 S N -0.277 115.142 115.700 -0.468 0.000 2.651 49 S HA 0.761 5.229 4.470 -0.003 0.000 0.291 49 S C 1.192 175.757 174.600 -0.058 0.000 1.141 49 S CA 1.206 59.287 58.200 -0.199 0.000 1.027 49 S CB 0.753 63.962 63.200 0.015 0.000 1.043 49 S HN 2.514 nan 8.310 nan 0.000 0.530 50 G N 3.016 111.798 108.800 -0.030 0.000 2.582 50 G HA2 -0.322 3.637 3.960 -0.003 0.000 0.288 50 G HA3 -0.322 3.637 3.960 -0.003 0.000 0.288 50 G C 0.404 175.344 174.900 0.067 0.000 1.247 50 G CA 1.000 46.099 45.100 -0.002 0.000 0.972 50 G HN 0.953 nan 8.290 nan 0.000 0.557 51 H N 0.415 119.543 119.070 0.097 0.000 2.489 51 H HA 0.113 4.668 4.556 -0.003 0.000 0.293 51 H C 2.958 178.266 175.328 -0.033 0.000 1.066 51 H CA 1.640 57.732 56.048 0.073 0.000 1.305 51 H CB -0.053 29.734 29.762 0.042 0.000 1.386 51 H HN 0.283 nan 8.280 nan 0.000 0.551 52 S N 0.259 115.998 115.700 0.064 0.000 2.474 52 S HA -0.121 4.348 4.470 -0.003 0.000 0.235 52 S C 1.045 175.563 174.600 -0.136 0.000 0.997 52 S CA 0.302 58.482 58.200 -0.034 0.000 0.949 52 S CB -0.388 62.791 63.200 -0.036 0.000 0.766 52 S HN 0.656 nan 8.310 nan 0.000 0.517 56 A N 1.343 124.099 122.820 -0.106 0.000 1.902 56 A HA -0.144 4.175 4.320 -0.003 0.000 0.217 56 A C 2.018 179.576 177.584 -0.043 0.000 1.181 56 A CA 2.060 54.035 52.037 -0.104 0.000 0.623 56 A CB -0.439 18.486 19.000 -0.125 0.000 0.818 56 A HN 0.518 nan 8.150 nan 0.000 0.443 57 E N -0.769 119.419 120.200 -0.020 0.000 2.077 57 E HA -0.230 4.118 4.350 -0.003 0.000 0.193 57 E C 2.011 178.656 176.600 0.075 0.000 0.989 57 E CA 1.176 57.618 56.400 0.071 0.000 0.800 57 E CB -0.120 29.601 29.700 0.036 0.000 0.746 57 E HN 0.645 nan 8.360 nan 0.000 0.452 58 E N 1.212 121.422 120.200 0.017 0.000 2.130 58 E HA -0.198 4.150 4.350 -0.003 0.000 0.196 58 E C 1.629 178.256 176.600 0.046 0.000 0.998 58 E CA 1.339 57.752 56.400 0.022 0.000 0.806 58 E CB -0.114 29.592 29.700 0.010 0.000 0.738 58 E HN 0.520 nan 8.360 nan 0.000 0.459 59 I N -2.689 117.918 120.570 0.062 0.000 3.936 59 I HA 0.302 4.470 4.170 -0.003 0.000 0.330 59 I C -0.446 175.761 176.117 0.150 0.000 1.509 59 I CA -0.776 60.572 61.300 0.081 0.000 1.126 59 I CB 0.209 38.241 38.000 0.053 0.000 1.115 59 I HN -0.129 nan 8.210 nan 0.000 0.424 60 Y N 2.690 122.993 120.300 0.005 0.000 2.335 60 Y HA 0.437 4.985 4.550 -0.003 0.000 0.338 60 Y C 0.331 176.236 175.900 0.009 0.000 0.977 60 Y CA -1.000 57.115 58.100 0.026 0.000 1.114 60 Y CB 0.711 39.173 38.460 0.004 0.000 1.182 60 Y HN 0.224 nan 8.280 nan 0.000 0.463 61 N N 3.380 121.831 118.700 -0.415 0.000 2.705 61 N HA -0.266 4.472 4.740 -0.003 0.000 0.255 61 N C -1.085 174.127 175.510 -0.496 0.000 1.008 61 N CA 1.468 54.117 53.050 -0.669 0.000 0.742 61 N CB -0.774 37.118 38.487 -0.992 0.000 0.906 61 N HN 0.864 nan 8.380 nan 0.000 0.541 62 R N -2.310 118.049 120.500 -0.235 0.000 2.831 62 R HA 0.832 5.170 4.340 -0.003 0.000 0.266 62 R C -0.656 175.665 176.300 0.035 0.000 1.051 62 R CA -0.685 55.331 56.100 -0.139 0.000 0.943 62 R CB 0.689 30.957 30.300 -0.055 0.000 1.228 62 R HN -0.009 nan 8.270 nan 0.000 0.467 63 A N 0.434 123.268 122.820 0.023 0.000 2.545 63 A HA 0.398 4.717 4.320 -0.003 0.000 0.253 63 A C 1.319 178.964 177.584 0.102 0.000 1.074 63 A CA 0.948 53.036 52.037 0.085 0.000 0.760 63 A CB -1.119 17.903 19.000 0.038 0.000 1.005 63 A HN 1.477 nan 8.150 nan 0.000 0.506 64 G N 1.876 110.758 108.800 0.137 0.000 2.157 64 G HA2 -0.000 3.958 3.960 -0.003 0.000 0.248 64 G HA3 -0.000 3.958 3.960 -0.003 0.000 0.248 64 G C 0.748 175.719 174.900 0.118 0.000 0.979 64 G CA 0.376 45.536 45.100 0.100 0.000 0.650 64 G HN 1.932 nan 8.290 nan 0.000 0.529 65 G N -0.246 108.675 108.800 0.203 0.000 2.370 65 G HA2 0.625 4.583 3.960 -0.003 0.000 0.272 65 G HA3 0.625 4.583 3.960 -0.003 0.000 0.272 65 G C 0.059 175.053 174.900 0.158 0.000 1.208 65 G CA -0.221 45.017 45.100 0.230 0.000 0.856 65 G HN 1.040 nan 8.290 nan 0.000 0.500 66 L N 3.271 124.548 121.223 0.091 0.000 2.418 66 L HA 0.475 4.814 4.340 -0.003 0.000 0.274 66 L C 1.480 178.351 176.870 0.003 0.000 1.135 66 L CA 0.067 54.906 54.840 -0.002 0.000 0.870 66 L CB 0.877 42.958 42.059 0.036 0.000 1.154 66 L HN 0.554 nan 8.230 nan 0.000 0.462 67 A N 5.498 128.209 122.820 -0.182 0.000 2.209 67 A HA 0.049 4.367 4.320 -0.003 0.000 0.212 67 A C 1.603 179.218 177.584 0.052 0.000 1.158 67 A CA 0.810 52.786 52.037 -0.103 0.000 0.742 67 A CB -0.608 18.171 19.000 -0.369 0.000 0.790 67 A HN 0.806 nan 8.150 nan 0.000 0.472 68 L N -0.030 121.186 121.223 -0.012 0.000 2.591 68 L HA 0.085 4.423 4.340 -0.003 0.000 0.228 68 L C -0.097 176.814 176.870 0.068 0.000 1.133 68 L CA -0.238 54.625 54.840 0.039 0.000 0.880 68 L CB 0.213 42.267 42.059 -0.008 0.000 1.033 68 L HN 0.059 nan 8.230 nan 0.000 0.450 69 V N 0.164 120.150 119.914 0.119 0.000 2.455 69 V HA 0.115 4.234 4.120 -0.003 0.000 0.273 69 V C 0.336 176.521 176.094 0.151 0.000 1.045 69 V CA 0.153 62.504 62.300 0.086 0.000 0.976 69 V CB 1.098 32.991 31.823 0.117 0.000 0.993 69 V HN 0.118 nan 8.190 nan 0.000 0.475 70 T N 5.180 119.674 114.554 -0.101 0.000 2.842 70 T HA 0.552 4.901 4.350 -0.003 0.000 0.308 70 T C 0.200 174.717 174.700 -0.305 0.000 1.041 70 T CA -0.232 61.800 62.100 -0.113 0.000 0.964 70 T CB 1.207 69.987 68.868 -0.147 0.000 0.972 70 T HN 0.861 nan 8.240 nan 0.000 0.460 71 A N 4.301 126.704 122.820 -0.696 0.000 2.454 71 A HA 0.533 4.851 4.320 -0.003 0.000 0.260 71 A C 0.216 177.568 177.584 -0.387 0.000 1.106 71 A CA -0.325 51.377 52.037 -0.558 0.000 0.780 71 A CB -0.252 18.349 19.000 -0.666 0.000 1.044 71 A HN 0.900 nan 8.150 nan 0.000 0.498 72 I N 3.349 123.791 120.570 -0.214 0.000 2.297 72 I HA 0.187 4.355 4.170 -0.003 0.000 0.291 72 I C -0.529 175.569 176.117 -0.032 0.000 1.033 72 I CA 0.202 61.370 61.300 -0.221 0.000 1.253 72 I CB 0.626 38.494 38.000 -0.219 0.000 1.396 72 I HN 0.496 nan 8.210 nan 0.000 0.476 73 L N 8.876 130.070 121.223 -0.047 0.000 2.556 73 L HA 0.375 4.713 4.340 -0.003 0.000 0.243 73 L C -2.368 174.473 176.870 -0.049 0.000 1.331 73 L CA -1.556 53.262 54.840 -0.037 0.000 0.927 73 L CB 0.601 42.653 42.059 -0.013 0.000 1.219 73 L HN 0.355 nan 8.230 nan 0.000 0.490 74 P HA 0.250 nan 4.420 nan 0.000 0.282 74 P C -2.139 175.113 177.300 -0.081 0.000 1.274 74 P CA -1.427 61.576 63.100 -0.161 0.000 0.770 74 P CB 0.764 32.213 31.700 -0.418 0.000 0.867 75 P HA -0.135 nan 4.420 nan 0.000 0.223 75 P C 1.323 178.546 177.300 -0.129 0.000 1.151 75 P CA 0.997 64.079 63.100 -0.031 0.000 0.787 75 P CB -0.033 31.707 31.700 0.067 0.000 0.788 76 E N -0.283 119.882 120.200 -0.059 0.000 2.265 76 E HA -0.120 4.228 4.350 -0.003 0.000 0.196 76 E C 0.674 177.242 176.600 -0.052 0.000 0.996 76 E CA 0.827 57.202 56.400 -0.042 0.000 0.832 76 E CB -0.613 29.114 29.700 0.046 0.000 0.756 76 E HN 0.283 nan 8.360 nan 0.000 0.491 80 H N -0.475 118.531 119.070 -0.107 0.000 2.595 80 H HA 0.268 4.822 4.556 -0.003 0.000 0.265 80 H C 1.116 176.413 175.328 -0.052 0.000 0.953 80 H CA 0.531 56.539 56.048 -0.066 0.000 1.197 80 H CB 0.518 30.244 29.762 -0.060 0.000 1.438 80 H HN 0.386 nan 8.280 nan 0.000 0.531 81 E N 1.269 121.176 120.200 -0.488 0.000 2.028 81 E HA 0.051 4.399 4.350 -0.003 0.000 0.190 81 E C 0.136 176.666 176.600 -0.117 0.000 0.984 81 E CA 0.763 57.010 56.400 -0.255 0.000 0.800 81 E CB 0.381 29.908 29.700 -0.287 0.000 0.758 81 E HN 0.403 nan 8.360 nan 0.000 0.448 82 R N -0.114 120.307 120.500 -0.132 0.000 2.629 82 R HA 0.311 4.649 4.340 -0.003 0.000 0.266 82 R C -2.911 173.328 176.300 -0.100 0.000 1.051 82 R CA -1.982 54.068 56.100 -0.083 0.000 0.895 82 R CB 1.325 31.584 30.300 -0.067 0.000 1.246 82 R HN -0.118 nan 8.270 nan 0.000 0.459 83 P HA 0.029 nan 4.420 nan 0.000 0.268 83 P C -0.175 177.038 177.300 -0.145 0.000 1.204 83 P CA 0.167 63.218 63.100 -0.082 0.000 0.768 83 P CB 0.374 32.047 31.700 -0.044 0.000 0.842 84 N N 0.738 119.328 118.700 -0.182 0.000 2.936 84 N HA -0.193 4.545 4.740 -0.003 0.000 0.236 84 N C 1.085 176.274 175.510 -0.534 0.000 0.930 84 N CA 1.370 54.219 53.050 -0.335 0.000 0.966 84 N CB -0.901 37.357 38.487 -0.381 0.000 1.090 84 N HN 0.534 nan 8.380 nan 0.000 0.592 85 K N 0.941 121.149 120.400 -0.320 0.000 2.057 85 K HA -0.051 4.267 4.320 -0.003 0.000 0.206 85 K C 1.938 178.441 176.600 -0.161 0.000 1.050 85 K CA 1.904 58.050 56.287 -0.235 0.000 0.935 85 K CB -0.096 32.326 32.500 -0.130 0.000 0.715 85 K HN 0.337 nan 8.250 nan 0.000 0.439 86 S N -0.165 115.450 115.700 -0.141 0.000 2.399 86 S HA -0.131 4.337 4.470 -0.003 0.000 0.231 86 S C 1.913 176.501 174.600 -0.019 0.000 1.022 86 S CA 1.706 59.866 58.200 -0.067 0.000 0.983 86 S CB -0.729 62.422 63.200 -0.081 0.000 0.803 86 S HN 0.319 nan 8.310 nan 0.000 0.480 87 T N 1.288 115.796 114.554 -0.078 0.000 2.777 87 T HA -0.017 4.331 4.350 -0.003 0.000 0.266 87 T C 1.446 176.239 174.700 0.155 0.000 1.040 87 T CA 1.410 63.512 62.100 0.005 0.000 1.141 87 T CB -0.434 68.399 68.868 -0.060 0.000 0.868 87 T HN 0.455 nan 8.240 nan 0.000 0.444 88 Y N 0.765 121.085 120.300 0.033 0.000 2.184 88 Y HA 0.144 4.693 4.550 -0.003 0.000 0.290 88 Y C 2.131 178.054 175.900 0.038 0.000 1.129 88 Y CA -0.305 57.814 58.100 0.032 0.000 1.144 88 Y CB -1.094 37.379 38.460 0.022 0.000 0.995 88 Y HN 0.112 nan 8.280 nan 0.000 0.513 89 L N 0.263 121.602 121.223 0.193 0.000 2.217 89 L HA -0.102 4.236 4.340 -0.003 0.000 0.211 89 L C 2.241 179.193 176.870 0.136 0.000 1.107 89 L CA 1.326 56.252 54.840 0.143 0.000 0.783 89 L CB -0.882 41.248 42.059 0.119 0.000 0.919 89 L HN 0.235 nan 8.230 nan 0.000 0.442 90 E N -0.027 120.255 120.200 0.137 0.000 2.333 90 E HA -0.176 4.173 4.350 -0.003 0.000 0.198 90 E C 1.575 178.252 176.600 0.128 0.000 1.007 90 E CA 0.531 57.016 56.400 0.142 0.000 0.845 90 E CB 0.175 29.951 29.700 0.125 0.000 0.766 90 E HN 0.459 nan 8.360 nan 0.000 0.507 91 R N -0.098 120.472 120.500 0.117 0.000 2.359 91 R HA 0.258 4.596 4.340 -0.003 0.000 0.231 91 R C 0.177 176.517 176.300 0.067 0.000 0.913 91 R CA -0.066 56.090 56.100 0.094 0.000 1.075 91 R CB 0.549 30.903 30.300 0.089 0.000 1.087 91 R HN 0.110 nan 8.270 nan 0.000 0.515 92 I N 1.815 122.425 120.570 0.066 0.000 2.331 92 I HA 0.094 4.263 4.170 -0.003 0.000 0.292 92 I C 0.357 176.481 176.117 0.012 0.000 0.998 92 I CA -0.454 60.866 61.300 0.033 0.000 1.267 92 I CB 1.408 39.429 38.000 0.035 0.000 1.386 92 I HN -0.017 nan 8.210 nan 0.000 0.476 93 E N 4.145 124.341 120.200 -0.007 0.000 2.392 93 E HA 0.226 4.574 4.350 -0.003 0.000 0.264 93 E C 0.932 177.497 176.600 -0.058 0.000 1.024 93 E CA 0.773 57.157 56.400 -0.026 0.000 0.903 93 E CB 0.764 30.440 29.700 -0.039 0.000 0.963 93 E HN 0.952 nan 8.360 nan 0.000 0.432 94 G N 2.180 110.929 108.800 -0.086 0.000 2.232 94 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.226 94 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.226 94 G C 0.863 175.630 174.900 -0.222 0.000 0.996 94 G CA 0.204 45.229 45.100 -0.126 0.000 0.626 94 G HN 0.487 nan 8.290 nan 0.000 0.509 95 L N 0.983 122.046 121.223 -0.268 0.000 1.994 95 L HA -0.043 4.296 4.340 -0.003 0.000 0.208 95 L C 3.004 179.294 176.870 -0.968 0.000 1.071 95 L CA 2.050 56.552 54.840 -0.563 0.000 0.745 95 L CB -0.702 41.137 42.059 -0.367 0.000 0.892 95 L HN 0.312 nan 8.230 nan 0.000 0.431 96 S N -0.453 114.917 115.700 -0.549 0.000 2.370 96 S HA -0.237 4.231 4.470 -0.003 0.000 0.226 96 S C 1.979 176.371 174.600 -0.346 0.000 1.033 96 S CA 1.464 59.403 58.200 -0.435 0.000 1.011 96 S CB -0.183 62.861 63.200 -0.260 0.000 0.852 96 S HN 0.287 nan 8.310 nan 0.000 0.457 97 K N 1.069 121.302 120.400 -0.277 0.000 2.097 97 K HA -0.045 4.273 4.320 -0.003 0.000 0.206 97 K C 2.171 178.662 176.600 -0.183 0.000 1.049 97 K CA 1.406 57.578 56.287 -0.191 0.000 0.933 97 K CB -0.149 32.263 32.500 -0.146 0.000 0.717 97 K HN 0.228 nan 8.250 nan 0.000 0.442 98 S N 0.125 115.671 115.700 -0.256 0.000 2.382 98 S HA -0.129 4.339 4.470 -0.003 0.000 0.228 98 S C 1.658 176.228 174.600 -0.050 0.000 1.027 98 S CA 1.032 59.127 58.200 -0.174 0.000 0.991 98 S CB -0.362 62.718 63.200 -0.201 0.000 0.823 98 S HN 0.302 nan 8.310 nan 0.000 0.469 99 Y N 1.660 121.923 120.300 -0.062 0.000 2.242 99 Y HA 0.067 4.615 4.550 -0.003 0.000 0.291 99 Y C 2.082 177.978 175.900 -0.007 0.000 1.137 99 Y CA -0.186 57.904 58.100 -0.016 0.000 1.181 99 Y CB -1.015 37.383 38.460 -0.104 0.000 0.989 99 Y HN 0.183 nan 8.280 nan 0.000 0.527 100 L N -0.750 120.495 121.223 0.037 0.000 2.093 100 L HA -0.223 4.116 4.340 -0.003 0.000 0.208 100 L C 2.473 179.316 176.870 -0.045 0.000 1.085 100 L CA 1.319 56.123 54.840 -0.060 0.000 0.755 100 L CB -0.499 41.492 42.059 -0.113 0.000 0.904 100 L HN -0.013 nan 8.230 nan 0.000 0.435 101 K N 0.050 120.430 120.400 -0.034 0.000 2.025 101 K HA -0.052 4.267 4.320 -0.003 0.000 0.207 101 K C 1.971 178.551 176.600 -0.033 0.000 1.049 101 K CA 0.961 57.225 56.287 -0.038 0.000 0.933 101 K CB -0.727 31.747 32.500 -0.043 0.000 0.714 101 K HN 0.268 nan 8.250 nan 0.000 0.438 102 L N 0.197 121.413 121.223 -0.011 0.000 2.079 102 L HA -0.181 4.158 4.340 -0.003 0.000 0.210 102 L C 2.403 179.158 176.870 -0.191 0.000 1.081 102 L CA 1.423 56.218 54.840 -0.075 0.000 0.752 102 L CB -0.478 41.562 42.059 -0.033 0.000 0.896 102 L HN 0.464 nan 8.230 nan 0.000 0.433 103 H N -0.095 118.944 119.070 -0.053 0.000 2.539 103 H HA 0.090 4.644 4.556 -0.003 0.000 0.269 103 H C 0.294 175.559 175.328 -0.105 0.000 0.980 103 H CA 0.034 56.039 56.048 -0.072 0.000 1.152 103 H CB 0.335 30.016 29.762 -0.136 0.000 1.407 103 H HN 0.402 nan 8.280 nan 0.000 0.564 104 Q N 0.341 120.125 119.800 -0.027 0.000 2.439 104 Q HA -0.141 4.197 4.340 -0.003 0.000 0.325 104 Q C -0.346 175.622 176.000 -0.053 0.000 1.372 104 Q CA 0.046 55.830 55.803 -0.031 0.000 0.909 104 Q CB -1.643 27.093 28.738 -0.003 0.000 1.167 104 Q HN 0.111 nan 8.270 nan 0.000 0.418 105 V N 0.962 120.775 119.914 -0.168 0.000 2.637 105 V HA 0.277 4.395 4.120 -0.003 0.000 0.296 105 V C 1.095 177.150 176.094 -0.065 0.000 1.046 105 V CA 0.966 63.125 62.300 -0.235 0.000 1.066 105 V CB 1.279 32.870 31.823 -0.387 0.000 0.968 105 V HN 0.558 nan 8.190 nan 0.000 0.483 106 T N 0.599 115.161 114.554 0.014 0.000 2.858 106 T HA 0.321 4.669 4.350 -0.003 0.000 0.285 106 T C 0.758 175.485 174.700 0.044 0.000 1.052 106 T CA -0.384 61.734 62.100 0.030 0.000 1.009 106 T CB 1.354 70.251 68.868 0.047 0.000 1.241 106 T HN 0.574 nan 8.240 nan 0.000 0.542 107 N N -0.022 118.698 118.700 0.033 0.000 2.609 107 N HA -0.036 4.702 4.740 -0.003 0.000 0.190 107 N C 0.980 176.516 175.510 0.044 0.000 1.157 107 N CA 0.478 53.547 53.050 0.033 0.000 0.918 107 N CB -0.341 38.158 38.487 0.022 0.000 0.978 107 N HN 0.607 nan 8.380 nan 0.000 0.448 108 K N -0.468 119.967 120.400 0.058 0.000 2.379 108 K HA 0.075 4.393 4.320 -0.003 0.000 0.194 108 K C -0.418 176.231 176.600 0.081 0.000 1.031 108 K CA 0.190 56.513 56.287 0.060 0.000 1.037 108 K CB 0.294 32.831 32.500 0.063 0.000 0.824 108 K HN 0.323 nan 8.250 nan 0.000 0.516 109 D N 0.517 120.988 120.400 0.118 0.000 2.387 109 D HA 0.269 4.907 4.640 -0.003 0.000 0.255 109 D C -0.293 176.104 176.300 0.163 0.000 1.081 109 D CA -0.443 53.668 54.000 0.184 0.000 0.994 109 D CB 2.066 43.066 40.800 0.333 0.000 1.127 109 D HN -0.320 nan 8.370 nan 0.000 0.513 110 V N 1.165 121.210 119.914 0.220 0.000 2.735 110 V HA 0.499 4.617 4.120 -0.003 0.000 0.310 110 V C 0.107 176.447 176.094 0.411 0.000 1.061 110 V CA -0.760 61.664 62.300 0.208 0.000 0.913 110 V CB 2.179 34.020 31.823 0.029 0.000 1.005 110 V HN 0.447 nan 8.190 nan 0.000 0.428 114 I N 4.824 125.453 120.570 0.097 0.000 2.339 114 I HA 0.598 4.767 4.170 -0.003 0.000 0.290 114 I C 0.035 176.175 176.117 0.038 0.000 0.994 114 I CA -0.182 61.149 61.300 0.052 0.000 1.191 114 I CB 1.830 39.834 38.000 0.007 0.000 1.343 114 I HN 0.480 nan 8.210 nan 0.000 0.458 115 S N 4.914 120.645 115.700 0.052 0.000 2.652 115 S HA 0.299 4.767 4.470 -0.003 0.000 0.273 115 S C 0.516 175.126 174.600 0.016 0.000 1.172 115 S CA -0.697 57.524 58.200 0.036 0.000 1.009 115 S CB 0.671 63.907 63.200 0.060 0.000 1.094 115 S HN 0.634 nan 8.310 nan 0.000 0.471 116 N N 2.937 121.626 118.700 -0.018 0.000 2.021 116 N HA -0.157 4.581 4.740 -0.003 0.000 0.198 116 N C 1.939 177.357 175.510 -0.152 0.000 1.041 116 N CA 2.444 55.458 53.050 -0.060 0.000 0.862 116 N CB -0.340 38.094 38.487 -0.088 0.000 1.048 116 N HN 0.792 nan 8.380 nan 0.000 0.427 117 S N -1.344 114.195 115.700 -0.268 0.000 2.406 117 S HA 0.129 4.597 4.470 -0.003 0.000 0.224 117 S C 1.541 176.113 174.600 -0.046 0.000 1.030 117 S CA 1.173 59.157 58.200 -0.361 0.000 0.958 117 S CB -0.114 62.824 63.200 -0.436 0.000 0.811 117 S HN 0.535 nan 8.310 nan 0.000 0.489 118 G N 2.680 111.484 108.800 0.007 0.000 2.168 118 G HA2 -0.366 3.592 3.960 -0.003 0.000 0.257 118 G HA3 -0.366 3.592 3.960 -0.003 0.000 0.257 118 G C 0.855 175.799 174.900 0.073 0.000 0.997 118 G CA 0.674 45.816 45.100 0.070 0.000 0.708 118 G HN 0.838 nan 8.290 nan 0.000 0.520 119 R N -0.925 119.616 120.500 0.069 0.000 2.290 119 R HA 0.203 4.542 4.340 -0.003 0.000 0.197 119 R C 0.424 176.787 176.300 0.106 0.000 0.913 119 R CA 0.081 56.235 56.100 0.091 0.000 1.040 119 R CB 0.118 30.478 30.300 0.101 0.000 0.992 119 R HN 0.316 nan 8.270 nan 0.000 0.500 120 N N 0.635 119.395 118.700 0.101 0.000 2.482 120 N HA 0.111 4.849 4.740 -0.003 0.000 0.279 120 N C 0.253 175.847 175.510 0.140 0.000 1.182 120 N CA -0.263 52.858 53.050 0.120 0.000 0.969 120 N CB 1.682 40.235 38.487 0.110 0.000 1.201 120 N HN -0.124 nan 8.380 nan 0.000 0.523 121 T N 0.503 115.157 114.554 0.167 0.000 2.720 121 T HA -0.093 4.256 4.350 -0.003 0.000 0.268 121 T C 1.969 176.757 174.700 0.147 0.000 1.037 121 T CA 1.102 63.345 62.100 0.238 0.000 1.144 121 T CB -0.031 68.938 68.868 0.168 0.000 0.864 121 T HN 0.217 nan 8.240 nan 0.000 0.444 122 V N 2.604 122.595 119.914 0.128 0.000 2.233 122 V HA -0.131 3.987 4.120 -0.003 0.000 0.247 122 V C -0.335 175.829 176.094 0.118 0.000 1.050 122 V CA 1.928 64.305 62.300 0.129 0.000 1.010 122 V CB -1.369 30.589 31.823 0.225 0.000 0.637 122 V HN 0.415 nan 8.190 nan 0.000 0.444 123 P HA -0.057 nan 4.420 nan 0.000 0.217 123 P C 1.905 179.217 177.300 0.020 0.000 1.151 123 P CA 1.271 64.470 63.100 0.166 0.000 0.828 123 P CB -0.037 31.768 31.700 0.175 0.000 0.788 124 V N 0.533 120.409 119.914 -0.063 0.000 2.358 124 V HA -0.151 3.967 4.120 -0.003 0.000 0.246 124 V C 1.929 177.759 176.094 -0.441 0.000 1.047 124 V CA 1.125 63.274 62.300 -0.252 0.000 1.035 124 V CB -1.057 30.545 31.823 -0.369 0.000 0.658 124 V HN 0.228 nan 8.190 nan 0.000 0.452 128 I N 1.196 121.515 120.570 -0.418 0.000 2.226 128 I HA -0.188 3.980 4.170 -0.003 0.000 0.245 128 I C 2.247 178.234 176.117 -0.217 0.000 1.100 128 I CA 1.612 62.644 61.300 -0.446 0.000 1.374 128 I CB -0.062 37.605 38.000 -0.554 0.000 1.057 128 I HN 0.332 nan 8.210 nan 0.000 0.413 129 E N 0.297 120.386 120.200 -0.184 0.000 2.208 129 E HA -0.087 4.261 4.350 -0.003 0.000 0.193 129 E C 2.350 178.892 176.600 -0.097 0.000 0.988 129 E CA 0.800 57.124 56.400 -0.126 0.000 0.828 129 E CB -0.096 29.526 29.700 -0.129 0.000 0.763 129 E HN 0.374 nan 8.360 nan 0.000 0.478 130 S N 0.875 116.519 115.700 -0.094 0.000 2.371 130 S HA -0.061 4.408 4.470 -0.003 0.000 0.224 130 S C 1.907 176.491 174.600 -0.027 0.000 1.029 130 S CA 0.691 58.859 58.200 -0.054 0.000 0.978 130 S CB -0.011 63.170 63.200 -0.032 0.000 0.833 130 S HN 0.240 nan 8.310 nan 0.000 0.466 131 R N 1.461 121.944 120.500 -0.027 0.000 2.092 131 R HA 0.020 4.358 4.340 -0.003 0.000 0.231 131 R C 1.890 178.185 176.300 -0.009 0.000 1.119 131 R CA 1.210 57.309 56.100 -0.001 0.000 0.970 131 R CB -0.427 29.886 30.300 0.021 0.000 0.864 131 R HN 0.328 nan 8.270 nan 0.000 0.440 132 N N 1.164 119.846 118.700 -0.030 0.000 2.069 132 N HA -0.138 4.600 4.740 -0.003 0.000 0.191 132 N C 1.884 177.382 175.510 -0.020 0.000 1.031 132 N CA 1.256 54.291 53.050 -0.026 0.000 0.852 132 N CB -0.250 38.213 38.487 -0.040 0.000 1.018 132 N HN 0.191 nan 8.380 nan 0.000 0.423 133 I N -0.176 120.378 120.570 -0.027 0.000 2.264 133 I HA -0.182 3.986 4.170 -0.003 0.000 0.248 133 I C 1.497 177.611 176.117 -0.005 0.000 1.111 133 I CA 1.427 62.715 61.300 -0.021 0.000 1.382 133 I CB -0.263 37.718 38.000 -0.031 0.000 1.060 133 I HN 0.348 nan 8.210 nan 0.000 0.418 134 G N 0.161 108.962 108.800 0.001 0.000 2.168 134 G HA2 -0.133 3.825 3.960 -0.003 0.000 0.197 134 G HA3 -0.133 3.825 3.960 -0.003 0.000 0.197 134 G C 0.356 175.270 174.900 0.023 0.000 0.997 134 G CA -0.191 44.917 45.100 0.013 0.000 0.658 134 G HN 0.602 nan 8.290 nan 0.000 0.513 135 A N 0.555 123.390 122.820 0.026 0.000 2.445 135 A HA 0.564 4.882 4.320 -0.003 0.000 0.242 135 A C 0.768 178.382 177.584 0.051 0.000 1.075 135 A CA 0.250 52.316 52.037 0.049 0.000 0.777 135 A CB 0.429 19.463 19.000 0.057 0.000 1.013 135 A HN 0.203 nan 8.150 nan 0.000 0.493 136 K N 0.858 121.292 120.400 0.058 0.000 2.326 136 K HA 0.382 4.700 4.320 -0.003 0.000 0.275 136 K C -0.754 175.894 176.600 0.079 0.000 1.018 136 K CA -0.086 56.234 56.287 0.054 0.000 0.962 136 K CB 1.262 33.782 32.500 0.033 0.000 0.953 136 K HN 0.370 nan 8.250 nan 0.000 0.475 137 V N 5.044 125.006 119.914 0.080 0.000 2.444 137 V HA 0.408 4.526 4.120 -0.003 0.000 0.294 137 V C 0.035 176.194 176.094 0.108 0.000 1.022 137 V CA -0.774 61.589 62.300 0.104 0.000 0.850 137 V CB 1.458 33.340 31.823 0.097 0.000 0.992 137 V HN 0.547 nan 8.190 nan 0.000 0.426 138 I N 4.235 124.887 120.570 0.137 0.000 2.354 138 I HA 0.775 4.943 4.170 -0.003 0.000 0.292 138 I C 0.444 176.650 176.117 0.150 0.000 0.989 138 I CA -0.278 61.103 61.300 0.134 0.000 1.188 138 I CB 1.783 39.873 38.000 0.151 0.000 1.342 138 I HN 0.699 nan 8.210 nan 0.000 0.457 145 H N 0.771 119.854 119.070 0.021 0.000 2.326 145 H HA 0.037 4.592 4.556 -0.002 0.000 0.301 145 H C 2.078 177.443 175.328 0.062 0.000 1.081 145 H CA 2.100 58.171 56.048 0.039 0.000 1.334 145 H CB 0.312 30.102 29.762 0.047 0.000 1.385 145 H HN 0.131 nan 8.280 nan 0.000 0.504 146 S N -0.270 115.599 115.700 0.281 0.000 2.382 146 S HA -0.181 4.288 4.470 -0.003 0.000 0.228 146 S C 2.006 176.759 174.600 0.255 0.000 1.027 146 S CA 1.508 59.863 58.200 0.259 0.000 0.991 146 S CB -0.127 63.242 63.200 0.283 0.000 0.823 146 S HN 0.550 nan 8.310 nan 0.000 0.469 147 Q N -0.109 119.798 119.800 0.180 0.000 2.230 147 Q HA -0.031 4.308 4.340 -0.003 0.000 0.202 147 Q C 2.203 178.267 176.000 0.107 0.000 0.963 147 Q CA 1.002 56.890 55.803 0.142 0.000 0.866 147 Q CB 0.042 28.806 28.738 0.045 0.000 0.931 147 Q HN 0.318 nan 8.270 nan 0.000 0.452 148 K N -0.094 120.360 120.400 0.090 0.000 2.314 148 K HA 0.053 4.371 4.320 -0.003 0.000 0.198 148 K C 0.816 177.447 176.600 0.052 0.000 1.045 148 K CA 0.598 56.911 56.287 0.043 0.000 0.988 148 K CB 0.121 32.614 32.500 -0.013 0.000 0.783 148 K HN 0.308 nan 8.250 nan 0.000 0.484 149 V N -0.219 119.760 119.914 0.108 0.000 2.713 149 V HA 0.607 4.725 4.120 -0.003 0.000 0.307 149 V C 0.125 176.285 176.094 0.111 0.000 1.052 149 V CA -0.855 61.515 62.300 0.115 0.000 0.967 149 V CB 1.394 33.332 31.823 0.191 0.000 1.019 149 V HN 0.333 nan 8.190 nan 0.000 0.459 150 T N 0.769 115.376 114.554 0.089 0.000 2.909 150 T HA 0.430 4.779 4.350 -0.003 0.000 0.289 150 T C 0.357 175.108 174.700 0.086 0.000 1.005 150 T CA 0.026 62.173 62.100 0.077 0.000 1.084 150 T CB 1.232 70.135 68.868 0.058 0.000 0.975 150 T HN 1.210 nan 8.240 nan 0.000 0.509 151 S N 0.753 116.501 115.700 0.080 0.000 2.560 151 S HA 0.162 4.630 4.470 -0.003 0.000 0.284 151 S C 1.030 175.686 174.600 0.092 0.000 1.327 151 S CA -0.570 57.686 58.200 0.093 0.000 1.055 151 S CB 0.129 63.388 63.200 0.097 0.000 0.868 151 S HN 0.758 nan 8.310 nan 0.000 0.506 152 R N 1.495 122.060 120.500 0.108 0.000 2.397 152 R HA 0.155 4.493 4.340 -0.003 0.000 0.241 152 R C 0.461 176.820 176.300 0.098 0.000 0.914 152 R CA -0.237 55.916 56.100 0.089 0.000 1.071 152 R CB 0.125 30.476 30.300 0.085 0.000 1.116 152 R HN 0.686 nan 8.270 nan 0.000 0.524 153 H N 1.922 121.015 119.070 0.039 0.000 2.505 153 H HA 0.048 4.602 4.556 -0.003 0.000 0.351 153 H C 0.702 176.047 175.328 0.028 0.000 1.151 153 H CA 0.248 56.315 56.048 0.032 0.000 1.339 153 H CB 1.369 31.155 29.762 0.039 0.000 1.483 153 H HN 0.016 nan 8.280 nan 0.000 0.558 154 K N 1.149 121.171 120.400 -0.630 0.000 2.360 154 K HA -0.106 4.212 4.320 -0.003 0.000 0.201 154 K C 1.504 178.042 176.600 -0.103 0.000 1.046 154 K CA 1.434 57.535 56.287 -0.310 0.000 0.945 154 K CB 0.081 32.382 32.500 -0.332 0.000 0.750 154 K HN 0.413 nan 8.250 nan 0.000 0.464 155 S N 0.038 115.781 115.700 0.072 0.000 2.470 155 S HA 0.123 4.592 4.470 -0.003 0.000 0.225 155 S C 1.688 176.393 174.600 0.175 0.000 1.006 155 S CA 0.412 58.759 58.200 0.244 0.000 0.934 155 S CB -0.261 63.238 63.200 0.498 0.000 0.778 155 S HN 0.628 nan 8.310 nan 0.000 0.517 156 G N 0.940 109.837 108.800 0.161 0.000 2.179 156 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.260 156 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.260 156 G C 0.003 174.952 174.900 0.083 0.000 0.977 156 G CA 0.454 45.612 45.100 0.096 0.000 0.641 156 G HN 0.586 nan 8.290 nan 0.000 0.533 157 K N -0.009 120.469 120.400 0.129 0.000 2.185 157 K HA 0.630 4.949 4.320 -0.003 0.000 0.240 157 K C 0.195 176.813 176.600 0.029 0.000 0.983 157 K CA -0.670 55.627 56.287 0.017 0.000 0.873 157 K CB 1.567 34.035 32.500 -0.053 0.000 1.118 157 K HN 0.163 nan 8.250 nan 0.000 0.441 158 K N 0.599 120.903 120.400 -0.160 0.000 2.245 158 K HA 0.194 4.512 4.320 -0.003 0.000 0.234 158 K C 0.978 177.488 176.600 -0.150 0.000 1.021 158 K CA -0.700 55.504 56.287 -0.139 0.000 0.898 158 K CB 0.811 33.197 32.500 -0.190 0.000 1.163 158 K HN 0.248 nan 8.250 nan 0.000 0.459 159 L N 1.348 122.558 121.223 -0.022 0.000 2.017 159 L HA -0.197 4.141 4.340 -0.003 0.000 0.208 159 L C 2.183 179.090 176.870 0.061 0.000 1.073 159 L CA 1.801 56.690 54.840 0.081 0.000 0.745 159 L CB -0.718 41.407 42.059 0.111 0.000 0.894 159 L HN 0.812 nan 8.230 nan 0.000 0.432 160 Y N -0.627 119.710 120.300 0.062 0.000 2.403 160 Y HA -0.049 4.499 4.550 -0.003 0.000 0.291 160 Y C 1.965 177.859 175.900 -0.010 0.000 1.143 160 Y CA 1.183 59.304 58.100 0.035 0.000 1.257 160 Y CB -1.364 37.110 38.460 0.024 0.000 0.984 160 Y HN 0.374 nan 8.280 nan 0.000 0.550 161 E N -0.723 119.132 120.200 -0.575 0.000 2.418 161 E HA -0.120 4.229 4.350 -0.003 0.000 0.197 161 E C 0.382 176.685 176.600 -0.495 0.000 1.026 161 E CA 0.808 56.863 56.400 -0.574 0.000 0.862 161 E CB -0.152 29.066 29.700 -0.803 0.000 0.799 161 E HN 0.658 nan 8.360 nan 0.000 0.518 162 Y N -0.627 119.624 120.300 -0.082 0.000 2.531 162 Y HA 0.348 4.896 4.550 -0.003 0.000 0.249 162 Y C 0.436 176.337 175.900 0.001 0.000 1.168 162 Y CA -0.471 57.603 58.100 -0.042 0.000 1.226 162 Y CB 0.746 39.167 38.460 -0.066 0.000 1.177 162 Y HN -0.118 nan 8.280 nan 0.000 0.527 163 A N 0.031 122.932 122.820 0.135 0.000 2.310 163 A HA 0.284 4.603 4.320 -0.003 0.000 0.299 163 A C 0.687 178.327 177.584 0.092 0.000 1.147 163 A CA -0.408 51.703 52.037 0.124 0.000 0.818 163 A CB 0.521 19.603 19.000 0.136 0.000 1.096 163 A HN 0.277 nan 8.150 nan 0.000 0.495 164 D N 0.334 120.783 120.400 0.081 0.000 2.194 164 D HA 0.048 4.687 4.640 -0.003 0.000 0.204 164 D C 0.081 176.413 176.300 0.054 0.000 0.964 164 D CA 1.516 55.552 54.000 0.059 0.000 0.846 164 D CB 0.293 41.122 40.800 0.049 0.000 0.962 164 D HN 0.233 nan 8.370 nan 0.000 0.490 165 V N 0.863 120.816 119.914 0.065 0.000 2.888 165 V HA 0.301 4.419 4.120 -0.003 0.000 0.309 165 V C -0.435 175.705 176.094 0.077 0.000 1.114 165 V CA -0.823 61.513 62.300 0.060 0.000 0.940 165 V CB 3.059 34.911 31.823 0.047 0.000 1.021 165 V HN -0.276 nan 8.190 nan 0.000 0.426 166 V N 5.336 125.291 119.914 0.068 0.000 2.487 166 V HA 0.518 4.636 4.120 -0.003 0.000 0.298 166 V C -0.499 175.624 176.094 0.048 0.000 1.028 166 V CA -0.515 61.828 62.300 0.072 0.000 0.860 166 V CB 1.749 33.617 31.823 0.075 0.000 0.991 166 V HN 0.646 nan 8.190 nan 0.000 0.427 167 L N 3.841 125.097 121.223 0.056 0.000 2.265 167 L HA 0.506 4.844 4.340 -0.003 0.000 0.289 167 L C -0.287 176.606 176.870 0.038 0.000 1.033 167 L CA -0.408 54.459 54.840 0.045 0.000 0.814 167 L CB 1.345 43.437 42.059 0.055 0.000 1.203 167 L HN 0.550 nan 8.230 nan 0.000 0.423 168 D N 2.454 122.865 120.400 0.018 0.000 2.295 168 D HA 0.024 4.662 4.640 -0.003 0.000 0.248 168 D C 0.963 177.271 176.300 0.013 0.000 1.154 168 D CA -0.235 53.767 54.000 0.005 0.000 0.857 168 D CB 1.014 41.800 40.800 -0.024 0.000 1.117 168 D HN 0.520 nan 8.370 nan 0.000 0.468 169 N N 3.234 121.946 118.700 0.020 0.000 2.467 169 N HA 0.030 4.768 4.740 -0.003 0.000 0.184 169 N C 1.442 176.940 175.510 -0.020 0.000 1.106 169 N CA 0.705 53.767 53.050 0.020 0.000 0.892 169 N CB 0.012 38.522 38.487 0.038 0.000 0.969 169 N HN 0.540 nan 8.380 nan 0.000 0.454 170 G N -1.169 107.613 108.800 -0.030 0.000 2.184 170 G HA2 -0.266 3.693 3.960 -0.003 0.000 0.264 170 G HA3 -0.266 3.693 3.960 -0.003 0.000 0.264 170 G C 0.319 175.182 174.900 -0.061 0.000 0.975 170 G CA 0.384 45.444 45.100 -0.066 0.000 0.642 170 G HN 0.865 nan 8.290 nan 0.000 0.536 171 A N 1.336 124.148 122.820 -0.013 0.000 2.445 171 A HA 0.633 4.952 4.320 -0.003 0.000 0.242 171 A C -0.952 176.666 177.584 0.058 0.000 1.075 171 A CA -0.298 51.755 52.037 0.027 0.000 0.777 171 A CB 0.370 19.417 19.000 0.078 0.000 1.013 171 A HN 0.289 nan 8.150 nan 0.000 0.493 172 P HA 0.169 nan 4.420 nan 0.000 0.272 172 P C -0.236 177.117 177.300 0.088 0.000 1.240 172 P CA -0.267 62.887 63.100 0.090 0.000 0.791 172 P CB 0.322 32.115 31.700 0.156 0.000 0.978 173 V N 1.291 121.211 119.914 0.010 0.000 2.584 173 V HA 0.175 4.293 4.120 -0.003 0.000 0.303 173 V C 1.877 177.896 176.094 -0.124 0.000 1.035 173 V CA 1.993 64.211 62.300 -0.137 0.000 1.172 173 V CB -0.918 30.783 31.823 -0.203 0.000 0.896 173 V HN 1.099 nan 8.190 nan 0.000 0.486 174 G N 3.232 111.957 108.800 -0.125 0.000 2.217 174 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.246 174 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.246 174 G C 0.558 175.556 174.900 0.164 0.000 0.990 174 G CA 0.995 46.111 45.100 0.027 0.000 0.627 174 G HN 1.073 nan 8.290 nan 0.000 0.522 175 D N -1.185 119.337 120.400 0.203 0.000 2.884 175 D HA -0.169 4.469 4.640 -0.003 0.000 0.186 175 D C 0.946 177.373 176.300 0.212 0.000 1.520 175 D CA 2.941 57.058 54.000 0.195 0.000 1.997 175 D CB -1.632 39.264 40.800 0.161 0.000 1.362 175 D HN 1.843 nan 8.370 nan 0.000 0.474 176 A N 0.078 123.010 122.820 0.187 0.000 2.478 176 A HA 0.680 4.999 4.320 -0.003 0.000 0.327 176 A C 1.082 178.834 177.584 0.281 0.000 1.431 176 A CA 0.581 52.756 52.037 0.231 0.000 1.014 176 A CB 0.755 19.861 19.000 0.177 0.000 1.143 176 A HN 0.479 nan 8.150 nan 0.000 0.532 177 G N 0.873 109.902 108.800 0.381 0.000 3.228 177 G HA2 0.312 4.270 3.960 -0.003 0.000 0.245 177 G HA3 0.312 4.270 3.960 -0.003 0.000 0.245 177 G C -0.104 174.934 174.900 0.230 0.000 1.051 177 G CA -0.091 45.256 45.100 0.412 0.000 0.809 177 G HN 0.559 nan 8.290 nan 0.000 0.531 178 F N 2.225 122.052 119.950 -0.206 0.000 2.413 178 F HA 0.469 4.995 4.527 -0.003 0.000 0.359 178 F C 0.485 176.081 175.800 -0.340 0.000 1.122 178 F CA -1.053 56.599 58.000 -0.580 0.000 1.160 178 F CB 1.041 39.707 39.000 -0.556 0.000 1.146 178 F HN 0.022 nan 8.300 nan 0.000 0.514 179 Q N 6.525 125.752 119.800 -0.955 0.000 2.295 179 Q HA 0.270 4.608 4.340 -0.003 0.000 0.259 179 Q C -0.560 174.932 176.000 -0.847 0.000 0.976 179 Q CA -0.845 54.352 55.803 -1.009 0.000 0.923 179 Q CB 0.634 28.836 28.738 -0.894 0.000 1.185 179 Q HN 0.517 nan 8.270 nan 0.000 0.410 180 I N 3.540 123.800 120.570 -0.517 0.000 2.598 180 I HA 0.040 4.209 4.170 -0.003 0.000 0.284 180 I C 0.707 176.672 176.117 -0.253 0.000 1.140 180 I CA 0.107 61.249 61.300 -0.263 0.000 1.420 180 I CB -0.139 37.788 38.000 -0.120 0.000 1.387 180 I HN 0.729 nan 8.210 nan 0.000 0.553 181 A N 5.649 128.363 122.820 -0.177 0.000 2.587 181 A HA -0.061 4.257 4.320 -0.003 0.000 0.235 181 A C 1.003 178.525 177.584 -0.104 0.000 1.044 181 A CA 0.337 52.295 52.037 -0.132 0.000 0.754 181 A CB -0.818 18.149 19.000 -0.056 0.000 0.968 181 A HN 0.901 nan 8.150 nan 0.000 0.509 182 N N -0.854 117.786 118.700 -0.099 0.000 2.721 182 N HA -0.199 4.539 4.740 -0.003 0.000 0.249 182 N C -0.076 175.388 175.510 -0.076 0.000 1.072 182 N CA 1.367 54.373 53.050 -0.072 0.000 0.710 182 N CB -1.098 37.361 38.487 -0.047 0.000 0.993 182 N HN 1.399 nan 8.380 nan 0.000 0.547 183 S N -2.802 112.832 115.700 -0.110 0.000 2.757 183 S HA 0.612 5.080 4.470 -0.003 0.000 0.285 183 S C -0.290 174.225 174.600 -0.141 0.000 1.196 183 S CA -0.854 57.284 58.200 -0.103 0.000 0.856 183 S CB 1.634 64.777 63.200 -0.095 0.000 1.212 183 S HN -0.123 nan 8.310 nan 0.000 0.516 184 E N 0.267 120.406 120.200 -0.102 0.000 2.538 184 E HA 0.495 4.844 4.350 -0.003 0.000 0.207 184 E C -0.471 176.084 176.600 -0.075 0.000 1.002 184 E CA -0.275 56.084 56.400 -0.069 0.000 0.952 184 E CB 0.032 29.746 29.700 0.023 0.000 1.031 184 E HN 0.615 nan 8.360 nan 0.000 0.476 185 I N 1.476 121.954 120.570 -0.154 0.000 2.441 185 I HA 0.077 4.245 4.170 -0.003 0.000 0.287 185 I C -0.402 175.550 176.117 -0.276 0.000 1.049 185 I CA -0.334 60.907 61.300 -0.099 0.000 1.381 185 I CB 0.342 38.303 38.000 -0.065 0.000 1.409 185 I HN -0.067 nan 8.210 nan 0.000 0.523 186 Y N 4.908 125.195 120.300 -0.021 0.000 2.331 186 Y HA 0.488 5.037 4.550 -0.003 0.000 0.338 186 Y C 0.449 176.362 175.900 0.022 0.000 0.992 186 Y CA -0.039 58.055 58.100 -0.011 0.000 1.121 186 Y CB 1.883 40.341 38.460 -0.002 0.000 1.184 186 Y HN 0.557 nan 8.280 nan 0.000 0.469 187 S N 0.740 116.536 115.700 0.161 0.000 2.903 187 S HA 0.657 5.126 4.470 -0.003 0.000 0.314 187 S C 0.214 174.908 174.600 0.157 0.000 1.177 187 S CA -0.168 58.103 58.200 0.118 0.000 0.859 187 S CB 1.132 64.354 63.200 0.036 0.000 1.265 187 S HN 1.303 nan 8.310 nan 0.000 0.584 188 G N 0.756 109.592 108.800 0.060 0.000 2.225 188 G HA2 0.013 3.972 3.960 -0.003 0.000 0.264 188 G HA3 0.013 3.972 3.960 -0.003 0.000 0.264 188 G C 0.330 175.467 174.900 0.395 0.000 1.060 188 G CA 0.318 45.485 45.100 0.111 0.000 0.833 188 G HN 1.383 nan 8.290 nan 0.000 0.498 189 A N -0.327 122.644 122.820 0.252 0.000 2.587 189 A HA 0.516 4.834 4.320 -0.003 0.000 0.233 189 A C 1.615 179.379 177.584 0.300 0.000 1.049 189 A CA 1.809 53.994 52.037 0.247 0.000 0.754 189 A CB 0.208 19.279 19.000 0.119 0.000 0.977 189 A HN 1.854 nan 8.150 nan 0.000 0.509 190 T N -1.710 113.012 114.554 0.280 0.000 3.003 190 T HA 0.047 4.395 4.350 -0.003 0.000 0.261 190 T C 1.589 176.389 174.700 0.167 0.000 1.003 190 T CA 0.770 63.031 62.100 0.268 0.000 0.917 190 T CB -0.513 68.450 68.868 0.158 0.000 1.084 190 T HN 1.160 nan 8.240 nan 0.000 0.522 191 S N 2.010 117.787 115.700 0.129 0.000 2.402 191 S HA -0.182 4.287 4.470 -0.003 0.000 0.233 191 S C 1.454 176.111 174.600 0.095 0.000 1.030 191 S CA 1.411 59.666 58.200 0.092 0.000 1.003 191 S CB -0.486 62.759 63.200 0.076 0.000 0.813 191 S HN 0.463 nan 8.310 nan 0.000 0.477 192 D N 1.204 121.669 120.400 0.109 0.000 2.323 192 D HA 0.093 4.731 4.640 -0.003 0.000 0.218 192 D C 2.452 178.828 176.300 0.126 0.000 0.973 192 D CA 1.230 55.287 54.000 0.096 0.000 0.890 192 D CB -0.186 40.661 40.800 0.078 0.000 1.011 192 D HN 0.619 nan 8.370 nan 0.000 0.499 193 S N 1.027 116.835 115.700 0.179 0.000 2.348 193 S HA -0.096 4.373 4.470 -0.003 0.000 0.221 193 S C 2.251 177.007 174.600 0.261 0.000 1.033 193 S CA 0.651 58.988 58.200 0.229 0.000 1.010 193 S CB -0.671 62.723 63.200 0.325 0.000 0.891 193 S HN 0.188 nan 8.310 nan 0.000 0.442 194 I N 2.372 123.083 120.570 0.235 0.000 2.315 194 I HA -0.048 4.120 4.170 -0.003 0.000 0.248 194 I C 2.883 179.124 176.117 0.206 0.000 1.117 194 I CA 1.040 62.440 61.300 0.166 0.000 1.404 194 I CB -1.103 36.888 38.000 -0.015 0.000 1.071 194 I HN 0.485 nan 8.210 nan 0.000 0.419 195 G N 0.172 109.060 108.800 0.146 0.000 2.440 195 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.218 195 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.218 195 G C 1.725 176.693 174.900 0.113 0.000 1.154 195 G CA 0.915 46.082 45.100 0.111 0.000 0.767 195 G HN 0.386 nan 8.290 nan 0.000 0.552 196 C N -0.238 119.138 119.300 0.127 0.000 2.425 196 C HA 0.039 4.498 4.460 -0.003 0.000 0.277 196 C C 2.443 177.513 174.990 0.133 0.000 1.280 196 C CA 0.714 59.797 59.018 0.108 0.000 1.744 196 C CB -1.136 26.669 27.740 0.108 0.000 1.989 196 C HN 0.505 nan 8.230 nan 0.000 0.491 197 F N 1.277 121.260 119.950 0.055 0.000 2.102 197 F HA -0.094 4.432 4.527 -0.002 0.000 0.298 197 F C 2.057 177.879 175.800 0.037 0.000 1.105 197 F CA 1.570 59.599 58.000 0.048 0.000 1.239 197 F CB -0.531 38.503 39.000 0.056 0.000 0.991 197 F HN 0.098 nan 8.300 nan 0.000 0.474 198 L N 0.198 121.428 121.223 0.011 0.000 2.042 198 L HA -0.224 4.114 4.340 -0.003 0.000 0.210 198 L C 2.823 179.612 176.870 -0.135 0.000 1.076 198 L CA 1.293 56.062 54.840 -0.117 0.000 0.749 198 L CB -1.148 40.944 42.059 0.056 0.000 0.893 198 L HN 0.323 nan 8.230 nan 0.000 0.432 199 A N -1.103 121.692 122.820 -0.043 0.000 1.929 199 A HA -0.175 4.143 4.320 -0.003 0.000 0.216 199 A C 2.242 179.810 177.584 -0.027 0.000 1.176 199 A CA 1.010 53.049 52.037 0.003 0.000 0.628 199 A CB -0.285 18.732 19.000 0.028 0.000 0.816 199 A HN 0.360 nan 8.150 nan 0.000 0.444 200 Q N -0.366 119.387 119.800 -0.079 0.000 2.084 200 Q HA -0.110 4.229 4.340 -0.003 0.000 0.202 200 Q C 2.436 178.341 176.000 -0.159 0.000 0.978 200 Q CA 1.585 57.336 55.803 -0.087 0.000 0.844 200 Q CB -0.747 27.949 28.738 -0.070 0.000 0.898 200 Q HN 0.642 nan 8.270 nan 0.000 0.426 201 A N 0.889 123.509 122.820 -0.334 0.000 1.940 201 A HA -0.177 4.141 4.320 -0.003 0.000 0.219 201 A C 2.113 179.593 177.584 -0.173 0.000 1.176 201 A CA 1.425 53.252 52.037 -0.350 0.000 0.631 201 A CB -0.563 18.081 19.000 -0.594 0.000 0.814 201 A HN 0.336 nan 8.150 nan 0.000 0.446 202 L N -0.585 120.569 121.223 -0.115 0.000 2.072 202 L HA -0.029 4.309 4.340 -0.003 0.000 0.205 202 L C 2.037 178.895 176.870 -0.021 0.000 1.079 202 L CA 1.476 56.289 54.840 -0.045 0.000 0.752 202 L CB -0.321 41.750 42.059 0.020 0.000 0.906 202 L HN 0.286 nan 8.230 nan 0.000 0.436 203 I N -0.931 119.647 120.570 0.013 0.000 2.252 203 I HA -0.196 3.972 4.170 -0.003 0.000 0.245 203 I C 2.558 178.673 176.117 -0.003 0.000 1.102 203 I CA 1.081 62.403 61.300 0.037 0.000 1.385 203 I CB -1.100 36.944 38.000 0.073 0.000 1.064 203 I HN 0.097 nan 8.210 nan 0.000 0.414 204 V N 0.938 120.835 119.914 -0.028 0.000 2.287 204 V HA -0.274 3.844 4.120 -0.003 0.000 0.248 204 V C 2.604 178.688 176.094 -0.016 0.000 1.053 204 V CA 2.099 64.382 62.300 -0.030 0.000 1.027 204 V CB -0.639 31.147 31.823 -0.063 0.000 0.646 204 V HN 0.348 nan 8.190 nan 0.000 0.447 205 E N 0.212 120.388 120.200 -0.040 0.000 2.150 205 E HA -0.174 4.174 4.350 -0.003 0.000 0.193 205 E C 2.126 178.715 176.600 -0.018 0.000 0.985 205 E CA 1.848 58.235 56.400 -0.020 0.000 0.814 205 E CB -0.403 29.267 29.700 -0.051 0.000 0.752 205 E HN 0.601 nan 8.360 nan 0.000 0.466 206 T N 0.697 115.218 114.554 -0.056 0.000 2.746 206 T HA -0.094 4.254 4.350 -0.003 0.000 0.267 206 T C 1.746 176.405 174.700 -0.068 0.000 1.039 206 T CA 1.302 63.344 62.100 -0.096 0.000 1.142 206 T CB -0.210 68.594 68.868 -0.107 0.000 0.866 206 T HN 0.148 nan 8.240 nan 0.000 0.444 207 L N -0.037 121.174 121.223 -0.020 0.000 2.141 207 L HA -0.069 4.269 4.340 -0.003 0.000 0.209 207 L C 2.554 179.438 176.870 0.023 0.000 1.094 207 L CA 1.273 56.109 54.840 -0.005 0.000 0.763 207 L CB -0.485 41.581 42.059 0.011 0.000 0.908 207 L HN 0.338 nan 8.230 nan 0.000 0.437 208 H N 0.353 119.387 119.070 -0.061 0.000 2.357 208 H HA -0.100 4.454 4.556 -0.003 0.000 0.301 208 H C 2.159 177.451 175.328 -0.060 0.000 1.082 208 H CA 1.520 57.537 56.048 -0.051 0.000 1.342 208 H CB 0.031 29.761 29.762 -0.054 0.000 1.389 208 H HN 0.130 nan 8.280 nan 0.000 0.511 209 L N -0.361 120.782 121.223 -0.132 0.000 2.093 209 L HA -0.145 4.193 4.340 -0.003 0.000 0.208 209 L C 2.429 179.209 176.870 -0.150 0.000 1.085 209 L CA 0.897 55.611 54.840 -0.209 0.000 0.755 209 L CB -0.352 41.546 42.059 -0.269 0.000 0.904 209 L HN 0.305 nan 8.230 nan 0.000 0.435 210 L N -1.146 120.010 121.223 -0.111 0.000 2.027 210 L HA -0.176 4.162 4.340 -0.003 0.000 0.206 210 L C 2.511 179.407 176.870 0.043 0.000 1.074 210 L CA 0.809 55.615 54.840 -0.056 0.000 0.745 210 L CB -0.415 41.597 42.059 -0.077 0.000 0.898 210 L HN 0.013 nan 8.230 nan 0.000 0.433 211 V N -0.491 119.417 119.914 -0.010 0.000 2.343 211 V HA -0.329 3.790 4.120 -0.003 0.000 0.247 211 V C 2.386 178.460 176.094 -0.033 0.000 1.051 211 V CA 1.734 64.032 62.300 -0.003 0.000 1.036 211 V CB -0.551 31.261 31.823 -0.017 0.000 0.654 211 V HN 0.502 nan 8.190 nan 0.000 0.451 212 Q N -0.880 118.849 119.800 -0.118 0.000 2.291 212 Q HA -0.197 4.141 4.340 -0.003 0.000 0.206 212 Q C 2.076 178.055 176.000 -0.034 0.000 0.976 212 Q CA 0.986 56.717 55.803 -0.120 0.000 0.875 212 Q CB -0.056 28.552 28.738 -0.217 0.000 0.927 212 Q HN 0.563 nan 8.270 nan 0.000 0.450 213 Q N -1.292 118.525 119.800 0.028 0.000 2.319 213 Q HA 0.088 4.426 4.340 -0.003 0.000 0.202 213 Q C 0.686 176.767 176.000 0.134 0.000 0.896 213 Q CA 0.659 56.530 55.803 0.114 0.000 0.942 213 Q CB 1.393 30.250 28.738 0.199 0.000 1.083 213 Q HN 0.512 nan 8.270 nan 0.000 0.510 214 G N 0.810 109.657 108.800 0.078 0.000 2.132 214 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.228 214 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.228 214 G C -0.208 174.633 174.900 -0.098 0.000 1.000 214 G CA -0.245 44.841 45.100 -0.023 0.000 0.693 214 G HN 0.235 nan 8.290 nan 0.000 0.515 215 F N 0.480 120.412 119.950 -0.030 0.000 2.377 215 F HA 0.591 5.116 4.527 -0.004 0.000 0.328 215 F C 0.889 176.675 175.800 -0.024 0.000 1.094 215 F CA 0.518 58.504 58.000 -0.024 0.000 1.093 215 F CB 1.301 40.283 39.000 -0.031 0.000 1.214 215 F HN 0.190 nan 8.300 nan 0.000 0.518 216 E N 3.144 123.440 120.200 0.160 0.000 2.400 216 E HA 0.344 4.692 4.350 -0.003 0.000 0.232 216 E C -2.904 173.742 176.600 0.078 0.000 0.988 216 E CA -2.118 54.336 56.400 0.090 0.000 0.823 216 E CB -0.388 29.348 29.700 0.060 0.000 1.246 216 E HN 0.259 nan 8.360 nan 0.000 0.441 217 P HA 0.309 nan 4.420 nan 0.000 0.279 217 P C -2.590 174.657 177.300 -0.088 0.000 1.239 217 P CA -1.560 61.515 63.100 -0.043 0.000 0.789 217 P CB 1.049 32.720 31.700 -0.049 0.000 0.933 218 P HA 0.142 nan 4.420 nan 0.000 0.275 218 P C -0.844 176.291 177.300 -0.276 0.000 1.276 218 P CA 0.027 62.947 63.100 -0.299 0.000 0.782 218 P CB 0.441 31.682 31.700 -0.764 0.000 0.851 219 V N 5.295 125.150 119.914 -0.098 0.000 2.525 219 V HA 0.269 4.388 4.120 -0.003 0.000 0.299 219 V C 0.056 176.168 176.094 0.031 0.000 1.034 219 V CA -0.689 61.562 62.300 -0.083 0.000 0.863 219 V CB 1.126 32.949 31.823 -0.001 0.000 0.999 219 V HN 0.288 nan 8.190 nan 0.000 0.423 220 F N 3.463 123.502 119.950 0.148 0.000 2.578 220 F HA 0.224 4.749 4.527 -0.003 0.000 0.376 220 F C 1.074 176.954 175.800 0.133 0.000 1.085 220 F CA 0.163 58.260 58.000 0.161 0.000 1.260 220 F CB 0.277 39.315 39.000 0.062 0.000 1.095 220 F HN 0.343 nan 8.300 nan 0.000 0.573 221 K N 2.055 122.656 120.400 0.336 0.000 2.144 221 K HA 0.367 4.685 4.320 -0.003 0.000 0.270 221 K C 0.039 176.717 176.600 0.130 0.000 1.005 221 K CA -0.733 55.645 56.287 0.152 0.000 0.932 221 K CB 1.017 33.550 32.500 0.055 0.000 1.021 221 K HN 0.680 nan 8.250 nan 0.000 0.462 222 S N 0.290 116.032 115.700 0.069 0.000 2.576 222 S HA -0.043 4.426 4.470 -0.003 0.000 0.276 222 S C 1.307 175.929 174.600 0.037 0.000 1.339 222 S CA -0.365 57.862 58.200 0.045 0.000 1.039 222 S CB 1.340 64.555 63.200 0.025 0.000 0.902 222 S HN 0.719 nan 8.310 nan 0.000 0.516 223 S N 1.517 117.232 115.700 0.025 0.000 2.442 223 S HA -0.222 4.247 4.470 -0.003 0.000 0.236 223 S C 1.549 176.158 174.600 0.014 0.000 1.007 223 S CA 0.998 59.210 58.200 0.021 0.000 0.965 223 S CB -0.875 62.327 63.200 0.004 0.000 0.773 223 S HN 0.911 nan 8.310 nan 0.000 0.504 224 N N 2.303 121.009 118.700 0.009 0.000 2.512 224 N HA -0.061 4.678 4.740 -0.003 0.000 0.183 224 N C 0.636 176.148 175.510 0.003 0.000 1.073 224 N CA 0.856 53.908 53.050 0.004 0.000 0.911 224 N CB -0.654 37.834 38.487 0.002 0.000 0.964 224 N HN 0.580 nan 8.380 nan 0.000 0.447 225 V N -1.127 118.790 119.914 0.005 0.000 2.567 225 V HA 0.354 4.472 4.120 -0.003 0.000 0.289 225 V C -0.479 175.615 176.094 0.000 0.000 1.049 225 V CA -1.148 61.150 62.300 -0.004 0.000 0.969 225 V CB 0.679 32.491 31.823 -0.018 0.000 0.995 225 V HN -0.182 nan 8.190 nan 0.000 0.471 226 D N 3.615 124.012 120.400 -0.006 0.000 2.472 226 D HA 0.438 5.077 4.640 -0.003 0.000 0.248 226 D C 1.271 177.576 176.300 0.007 0.000 1.174 226 D CA 2.173 56.174 54.000 0.001 0.000 0.883 226 D CB 0.622 41.419 40.800 -0.004 0.000 1.149 226 D HN 1.391 nan 8.370 nan 0.000 0.488 227 G N 2.287 111.105 108.800 0.030 0.000 2.179 227 G HA2 -0.347 3.611 3.960 -0.003 0.000 0.260 227 G HA3 -0.347 3.611 3.960 -0.003 0.000 0.260 227 G C 1.339 176.300 174.900 0.102 0.000 0.977 227 G CA 0.661 45.797 45.100 0.058 0.000 0.641 227 G HN 0.720 nan 8.290 nan 0.000 0.533 228 A N 0.435 123.303 122.820 0.080 0.000 1.915 228 A HA -0.155 4.164 4.320 -0.003 0.000 0.220 228 A C 2.051 179.742 177.584 0.179 0.000 1.198 228 A CA 2.586 54.698 52.037 0.124 0.000 0.647 228 A CB -0.441 18.607 19.000 0.079 0.000 0.825 228 A HN 0.477 nan 8.150 nan 0.000 0.456 229 D N -0.498 119.972 120.400 0.117 0.000 2.137 229 D HA -0.018 4.620 4.640 -0.003 0.000 0.202 229 D C 2.010 178.376 176.300 0.110 0.000 0.970 229 D CA 0.861 54.919 54.000 0.097 0.000 0.837 229 D CB -0.287 40.544 40.800 0.051 0.000 0.981 229 D HN 0.457 nan 8.370 nan 0.000 0.475 230 L N -0.015 121.277 121.223 0.114 0.000 2.093 230 L HA -0.164 4.174 4.340 -0.003 0.000 0.208 230 L C 2.473 179.423 176.870 0.134 0.000 1.085 230 L CA 0.763 55.667 54.840 0.106 0.000 0.755 230 L CB -0.330 41.783 42.059 0.091 0.000 0.904 230 L HN 0.051 nan 8.230 nan 0.000 0.435 231 Y N 1.091 121.434 120.300 0.072 0.000 2.200 231 Y HA -0.224 4.325 4.550 -0.002 0.000 0.290 231 Y C 2.404 178.375 175.900 0.119 0.000 1.137 231 Y CA 1.643 59.790 58.100 0.079 0.000 1.163 231 Y CB -0.125 38.371 38.460 0.060 0.000 0.988 231 Y HN 0.183 nan 8.280 nan 0.000 0.518 232 N N 0.379 119.188 118.700 0.182 0.000 2.309 232 N HA -0.145 4.593 4.740 -0.003 0.000 0.182 232 N C 1.314 176.953 175.510 0.215 0.000 1.018 232 N CA 1.561 54.753 53.050 0.235 0.000 0.876 232 N CB -0.435 38.249 38.487 0.329 0.000 0.972 232 N HN 0.512 nan 8.380 nan 0.000 0.434 233 D N 0.164 120.649 120.400 0.142 0.000 2.162 233 D HA -0.011 4.628 4.640 -0.003 0.000 0.203 233 D C 2.067 178.475 176.300 0.181 0.000 0.967 233 D CA 1.352 55.461 54.000 0.181 0.000 0.840 233 D CB 0.156 41.025 40.800 0.116 0.000 0.972 233 D HN 0.276 nan 8.370 nan 0.000 0.482 234 K N 0.846 121.275 120.400 0.049 0.000 2.001 234 K HA -0.032 4.287 4.320 -0.003 0.000 0.208 234 K C 2.233 178.811 176.600 -0.036 0.000 1.048 234 K CA 1.572 57.850 56.287 -0.016 0.000 0.932 234 K CB -1.547 30.914 32.500 -0.066 0.000 0.715 234 K HN 0.516 nan 8.250 nan 0.000 0.437 235 I N -2.614 117.882 120.570 -0.122 0.000 2.493 235 I HA 0.014 4.183 4.170 -0.003 0.000 0.254 235 I C 2.450 178.659 176.117 0.152 0.000 1.160 235 I CA 1.254 62.540 61.300 -0.024 0.000 1.445 235 I CB -0.299 37.505 38.000 -0.327 0.000 1.086 235 I HN 0.223 nan 8.210 nan 0.000 0.433 236 F N 3.355 123.387 119.950 0.136 0.000 2.051 236 F HA -0.192 4.335 4.527 -0.000 0.000 0.296 236 F C 2.301 178.192 175.800 0.152 0.000 1.122 236 F CA 1.824 59.965 58.000 0.235 0.000 1.201 236 F CB -0.837 38.279 39.000 0.194 0.000 0.978 236 F HN 0.047 nan 8.300 nan 0.000 0.472 237 N N 0.427 118.968 118.700 -0.264 0.000 2.364 237 N HA -0.200 4.538 4.740 -0.003 0.000 0.183 237 N C 1.792 177.128 175.510 -0.291 0.000 1.022 237 N CA 1.471 54.283 53.050 -0.396 0.000 0.883 237 N CB -0.339 38.084 38.487 -0.107 0.000 0.965 237 N HN 0.603 nan 8.380 nan 0.000 0.438 238 E N -1.112 118.951 120.200 -0.229 0.000 2.250 238 E HA -0.029 4.320 4.350 -0.003 0.000 0.192 238 E C 0.664 176.955 176.600 -0.515 0.000 0.986 238 E CA 0.598 56.771 56.400 -0.378 0.000 0.849 238 E CB 0.276 29.709 29.700 -0.445 0.000 0.797 238 E HN 0.291 nan 8.360 nan 0.000 0.482 239 Y N -1.300 118.946 120.300 -0.090 0.000 2.572 239 Y HA 0.244 4.794 4.550 -0.000 0.000 0.274 239 Y C 0.134 176.048 175.900 0.024 0.000 1.135 239 Y CA -0.320 57.759 58.100 -0.037 0.000 1.230 239 Y CB 1.019 39.447 38.460 -0.053 0.000 1.293 239 Y HN -0.231 nan 8.280 nan 0.000 0.501 240 V N 3.333 123.362 119.914 0.191 0.000 2.439 240 V HA 0.081 4.200 4.120 -0.003 0.000 0.271 240 V C 0.017 176.301 176.094 0.316 0.000 1.040 240 V CA -0.303 62.184 62.300 0.311 0.000 1.002 240 V CB 0.474 32.592 31.823 0.492 0.000 1.000 240 V HN 0.088 nan 8.190 nan 0.000 0.477 241 K N 6.151 126.756 120.400 0.342 0.000 2.274 241 K HA 0.525 4.843 4.320 -0.003 0.000 0.262 241 K C -0.818 176.065 176.600 0.473 0.000 0.961 241 K CA -0.739 55.721 56.287 0.288 0.000 0.833 241 K CB 1.482 34.079 32.500 0.162 0.000 1.102 241 K HN 0.735 nan 8.250 nan 0.000 0.436 242 W N 0.000 121.451 121.300 0.251 0.000 2.388 242 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 242 W CA 0.000 57.526 57.345 0.303 0.000 1.226 242 W CB 0.000 29.674 29.460 0.357 0.000 1.126 242 W HN 0.000 nan 8.180 nan 0.000 0.535