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 3jr2_1_B DATA FIRST_RESID 3 DATA SEQUENCE KPXIQIALDQ TNLTDAVAVA SNVASYVDVI EVGTILAFAE GXKAVSTLRH DATA SEQUENCE NHPNHILVCD XKTTDGGAIL SRXAFEAGAD WITVSAAAHI ATIAACKKVA DATA SEQUENCE DELNGEIQIE IYGNWTXQDA KAWVDLGITQ AIYHRSRDAE LAGIGWTTDD DATA SEQUENCE LDKXRQLSAL GIELSITGGI VPEDIYLFEG IKTKTFIAGR ALAGAEGQQT DATA SEQUENCE AAALREQIDR FWP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.535 176.600 -0.108 0.000 0.988 3 K CA 0.000 56.295 56.287 0.013 0.000 0.838 3 K CB 0.000 32.544 32.500 0.073 0.000 1.064 7 Q N 6.073 125.910 119.800 0.063 0.000 2.353 7 Q HA 0.690 5.029 4.340 -0.003 0.000 0.268 7 Q C -1.745 174.271 176.000 0.027 0.000 1.045 7 Q CA -0.696 55.125 55.803 0.030 0.000 0.811 7 Q CB 3.094 31.855 28.738 0.039 0.000 1.305 7 Q HN 0.693 nan 8.270 nan 0.000 0.447 8 I N 2.729 123.291 120.570 -0.013 0.000 2.359 8 I HA 0.588 4.757 4.170 -0.003 0.000 0.294 8 I C -0.920 175.182 176.117 -0.025 0.000 0.987 8 I CA -0.567 60.723 61.300 -0.018 0.000 1.225 8 I CB 1.290 39.256 38.000 -0.057 0.000 1.366 8 I HN 0.810 nan 8.210 nan 0.000 0.466 9 A N 8.487 131.308 122.820 0.001 0.000 2.260 9 A HA 0.527 4.845 4.320 -0.003 0.000 0.312 9 A C -0.626 176.955 177.584 -0.005 0.000 1.321 9 A CA -0.531 51.509 52.037 0.005 0.000 0.928 9 A CB 0.119 19.140 19.000 0.034 0.000 1.158 9 A HN 0.738 nan 8.150 nan 0.000 0.542 10 L N 3.078 124.287 121.223 -0.023 0.000 2.295 10 L HA 0.272 4.610 4.340 -0.003 0.000 0.288 10 L C -0.138 176.726 176.870 -0.010 0.000 1.079 10 L CA -0.206 54.620 54.840 -0.023 0.000 0.830 10 L CB 0.690 42.723 42.059 -0.042 0.000 1.200 10 L HN 0.652 nan 8.230 nan 0.000 0.438 11 D N 1.887 122.289 120.400 0.004 0.000 2.538 11 D HA 0.089 4.727 4.640 -0.003 0.000 0.231 11 D C 0.318 176.626 176.300 0.013 0.000 1.229 11 D CA -0.208 53.799 54.000 0.012 0.000 0.828 11 D CB 0.604 41.419 40.800 0.025 0.000 1.035 11 D HN 0.499 nan 8.370 nan 0.000 0.495 12 Q N -0.004 119.800 119.800 0.007 0.000 2.428 12 Q HA 0.044 4.382 4.340 -0.003 0.000 0.276 12 Q C 1.535 177.543 176.000 0.012 0.000 1.059 12 Q CA 0.512 56.320 55.803 0.009 0.000 0.923 12 Q CB 0.470 29.210 28.738 0.004 0.000 1.283 12 Q HN 0.067 nan 8.270 nan 0.000 0.447 13 T N -2.445 112.118 114.554 0.014 0.000 3.107 13 T HA 0.127 4.476 4.350 -0.003 0.000 0.249 13 T C 0.129 174.838 174.700 0.015 0.000 1.096 13 T CA -0.179 61.932 62.100 0.019 0.000 1.012 13 T CB -0.387 68.492 68.868 0.018 0.000 0.977 13 T HN 0.656 nan 8.240 nan 0.000 0.527 14 N N 0.008 118.714 118.700 0.010 0.000 2.396 14 N HA 0.240 4.979 4.740 -0.003 0.000 0.275 14 N C 0.104 175.616 175.510 0.003 0.000 1.218 14 N CA -0.809 52.245 53.050 0.007 0.000 0.812 14 N CB 1.992 40.483 38.487 0.006 0.000 1.592 14 N HN -0.042 nan 8.380 nan 0.000 0.480 15 L N 1.543 122.767 121.223 0.001 0.000 2.156 15 L HA 0.033 4.371 4.340 -0.003 0.000 0.208 15 L C 1.988 178.858 176.870 0.000 0.000 1.095 15 L CA 1.993 56.832 54.840 -0.002 0.000 0.770 15 L CB -0.957 41.099 42.059 -0.004 0.000 0.914 15 L HN 0.776 nan 8.230 nan 0.000 0.439 16 T N -0.312 114.243 114.554 0.001 0.000 2.665 16 T HA -0.189 4.160 4.350 -0.003 0.000 0.268 16 T C 1.472 176.174 174.700 0.004 0.000 1.035 16 T CA 1.773 63.874 62.100 0.002 0.000 1.151 16 T CB -0.351 68.518 68.868 0.001 0.000 0.862 16 T HN 0.375 nan 8.240 nan 0.000 0.438 17 D N 1.105 121.507 120.400 0.003 0.000 2.117 17 D HA 0.035 4.674 4.640 -0.003 0.000 0.198 17 D C 2.385 178.685 176.300 0.000 0.000 0.982 17 D CA 1.159 55.161 54.000 0.004 0.000 0.828 17 D CB -0.493 40.310 40.800 0.005 0.000 0.967 17 D HN 0.406 nan 8.370 nan 0.000 0.464 18 A N 0.682 123.501 122.820 -0.002 0.000 1.902 18 A HA -0.135 4.183 4.320 -0.003 0.000 0.217 18 A C 2.531 180.111 177.584 -0.006 0.000 1.181 18 A CA 1.134 53.165 52.037 -0.010 0.000 0.623 18 A CB -0.789 18.204 19.000 -0.012 0.000 0.818 18 A HN 0.137 nan 8.150 nan 0.000 0.443 19 V N -0.160 119.759 119.914 0.008 0.000 2.392 19 V HA -0.281 3.837 4.120 -0.003 0.000 0.249 19 V C 3.026 179.138 176.094 0.031 0.000 1.059 19 V CA 2.033 64.350 62.300 0.028 0.000 1.051 19 V CB -1.131 30.705 31.823 0.023 0.000 0.658 19 V HN 0.634 nan 8.190 nan 0.000 0.455 20 A N -0.530 122.299 122.820 0.014 0.000 1.873 20 A HA -0.126 4.192 4.320 -0.003 0.000 0.215 20 A C 2.383 179.967 177.584 0.001 0.000 1.186 20 A CA 1.887 53.931 52.037 0.012 0.000 0.616 20 A CB -0.610 18.396 19.000 0.010 0.000 0.823 20 A HN 0.318 nan 8.150 nan 0.000 0.442 21 V N 0.010 119.917 119.914 -0.012 0.000 2.261 21 V HA -0.255 3.864 4.120 -0.003 0.000 0.246 21 V C 3.094 179.136 176.094 -0.085 0.000 1.047 21 V CA 1.972 64.252 62.300 -0.033 0.000 1.015 21 V CB -1.313 30.493 31.823 -0.028 0.000 0.642 21 V HN 0.615 nan 8.190 nan 0.000 0.446 22 A N -0.454 122.305 122.820 -0.102 0.000 1.892 22 A HA -0.307 4.012 4.320 -0.003 0.000 0.218 22 A C 2.581 180.036 177.584 -0.216 0.000 1.188 22 A CA 2.604 54.506 52.037 -0.226 0.000 0.631 22 A CB -1.020 17.870 19.000 -0.183 0.000 0.822 22 A HN 0.516 nan 8.150 nan 0.000 0.447 23 S N -0.066 115.635 115.700 0.002 0.000 2.370 23 S HA -0.208 4.261 4.470 -0.003 0.000 0.226 23 S C 1.884 176.472 174.600 -0.021 0.000 1.033 23 S CA 1.778 60.019 58.200 0.068 0.000 1.011 23 S CB -0.604 62.642 63.200 0.078 0.000 0.852 23 S HN 0.646 nan 8.310 nan 0.000 0.457 24 N N 0.971 119.643 118.700 -0.047 0.000 2.188 24 N HA -0.049 4.689 4.740 -0.003 0.000 0.184 24 N C 1.620 177.051 175.510 -0.131 0.000 1.018 24 N CA 1.609 54.639 53.050 -0.034 0.000 0.858 24 N CB -0.394 38.097 38.487 0.006 0.000 0.989 24 N HN 0.580 nan 8.380 nan 0.000 0.426 25 V N -2.837 116.892 119.914 -0.308 0.000 3.621 25 V HA 0.466 4.584 4.120 -0.003 0.000 0.285 25 V C 1.840 177.463 176.094 -0.785 0.000 1.346 25 V CA 0.564 62.400 62.300 -0.773 0.000 1.104 25 V CB -0.285 31.205 31.823 -0.555 0.000 0.913 25 V HN 0.076 nan 8.190 nan 0.000 0.432 26 A N 2.133 124.690 122.820 -0.438 0.000 1.972 26 A HA -0.138 4.180 4.320 -0.003 0.000 0.219 26 A C 2.462 180.006 177.584 -0.066 0.000 1.169 26 A CA 2.201 54.049 52.037 -0.316 0.000 0.635 26 A CB -0.841 17.986 19.000 -0.289 0.000 0.810 26 A HN 1.003 nan 8.150 nan 0.000 0.446 27 S N -1.073 114.570 115.700 -0.094 0.000 2.515 27 S HA -0.093 4.376 4.470 -0.003 0.000 0.231 27 S C 1.156 175.819 174.600 0.105 0.000 0.987 27 S CA 1.033 59.257 58.200 0.039 0.000 0.936 27 S CB -0.616 62.644 63.200 0.099 0.000 0.766 27 S HN 1.003 nan 8.310 nan 0.000 0.528 28 Y N 0.104 120.430 120.300 0.042 0.000 2.672 28 Y HA 0.662 5.211 4.550 -0.002 0.000 0.252 28 Y C -0.101 175.818 175.900 0.031 0.000 1.132 28 Y CA -1.060 57.057 58.100 0.028 0.000 1.228 28 Y CB -0.290 38.181 38.460 0.019 0.000 1.310 28 Y HN 0.222 nan 8.280 nan 0.000 0.549 29 V N -2.330 117.573 119.914 -0.019 0.000 2.715 29 V HA 0.539 4.657 4.120 -0.003 0.000 0.310 29 V C -0.066 176.074 176.094 0.076 0.000 1.054 29 V CA -0.517 61.795 62.300 0.021 0.000 0.928 29 V CB 2.384 34.157 31.823 -0.084 0.000 1.007 29 V HN 0.121 nan 8.190 nan 0.000 0.437 30 D N 1.980 122.410 120.400 0.050 0.000 2.262 30 D HA 0.151 4.790 4.640 -0.003 0.000 0.212 30 D C 0.397 176.714 176.300 0.029 0.000 0.964 30 D CA 1.184 55.187 54.000 0.005 0.000 0.875 30 D CB 1.014 41.805 40.800 -0.016 0.000 0.996 30 D HN 0.460 nan 8.370 nan 0.000 0.497 31 V N 1.850 121.765 119.914 0.002 0.000 2.588 31 V HA 0.375 4.493 4.120 -0.003 0.000 0.304 31 V C -0.198 175.839 176.094 -0.095 0.000 1.042 31 V CA -0.703 61.539 62.300 -0.096 0.000 0.877 31 V CB 2.644 34.380 31.823 -0.144 0.000 0.996 31 V HN -0.087 nan 8.190 nan 0.000 0.425 32 I N 3.762 124.243 120.570 -0.149 0.000 2.378 32 I HA 0.488 4.656 4.170 -0.003 0.000 0.291 32 I C -0.077 175.959 176.117 -0.134 0.000 0.992 32 I CA -0.279 60.908 61.300 -0.187 0.000 1.154 32 I CB 1.770 39.580 38.000 -0.317 0.000 1.315 32 I HN 0.696 nan 8.210 nan 0.000 0.448 33 E N 6.296 126.439 120.200 -0.096 0.000 2.176 33 E HA 0.359 4.707 4.350 -0.003 0.000 0.267 33 E C -1.378 175.188 176.600 -0.057 0.000 0.893 33 E CA -0.714 55.650 56.400 -0.060 0.000 0.761 33 E CB 2.026 31.713 29.700 -0.022 0.000 1.133 33 E HN 0.347 nan 8.360 nan 0.000 0.409 34 V N 4.792 124.670 119.914 -0.059 0.000 2.352 34 V HA 0.217 4.335 4.120 -0.003 0.000 0.253 34 V C 1.007 177.064 176.094 -0.061 0.000 1.083 34 V CA 0.027 62.291 62.300 -0.061 0.000 0.993 34 V CB 0.293 32.073 31.823 -0.071 0.000 1.111 34 V HN 0.733 nan 8.190 nan 0.000 0.490 35 G N 3.692 112.467 108.800 -0.042 0.000 2.636 35 G HA2 0.211 4.170 3.960 -0.003 0.000 0.246 35 G HA3 0.211 4.170 3.960 -0.003 0.000 0.246 35 G C 1.075 175.936 174.900 -0.063 0.000 1.216 35 G CA 0.182 45.264 45.100 -0.031 0.000 0.854 35 G HN 0.643 nan 8.290 nan 0.000 0.572 36 T N 1.365 115.881 114.554 -0.063 0.000 2.759 36 T HA -0.163 4.186 4.350 -0.003 0.000 0.269 36 T C 2.409 177.085 174.700 -0.039 0.000 1.042 36 T CA 1.280 63.309 62.100 -0.118 0.000 1.140 36 T CB -0.179 68.654 68.868 -0.057 0.000 0.864 36 T HN 0.395 nan 8.240 nan 0.000 0.455 37 I N 0.463 121.052 120.570 0.031 0.000 2.179 37 I HA -0.146 4.023 4.170 -0.003 0.000 0.242 37 I C 2.314 178.463 176.117 0.054 0.000 1.088 37 I CA 0.977 62.322 61.300 0.076 0.000 1.357 37 I CB -0.320 37.712 38.000 0.053 0.000 1.051 37 I HN 0.171 nan 8.210 nan 0.000 0.409 38 L N 0.961 122.187 121.223 0.006 0.000 2.109 38 L HA -0.058 4.280 4.340 -0.003 0.000 0.207 38 L C 2.521 179.374 176.870 -0.029 0.000 1.086 38 L CA 1.956 56.792 54.840 -0.006 0.000 0.760 38 L CB -0.794 41.253 42.059 -0.020 0.000 0.910 38 L HN 0.167 nan 8.230 nan 0.000 0.437 39 A N -0.681 122.082 122.820 -0.095 0.000 1.883 39 A HA -0.226 4.092 4.320 -0.003 0.000 0.217 39 A C 2.076 179.567 177.584 -0.155 0.000 1.186 39 A CA 2.125 54.054 52.037 -0.181 0.000 0.624 39 A CB -1.088 17.719 19.000 -0.322 0.000 0.822 39 A HN 0.456 nan 8.150 nan 0.000 0.444 40 F N -0.087 119.845 119.950 -0.030 0.000 2.259 40 F HA 0.063 4.588 4.527 -0.003 0.000 0.298 40 F C 2.726 178.511 175.800 -0.024 0.000 1.088 40 F CA 0.328 58.310 58.000 -0.029 0.000 1.358 40 F CB -0.698 38.283 39.000 -0.032 0.000 1.040 40 F HN 0.261 nan 8.300 nan 0.000 0.505 41 A N -0.504 122.407 122.820 0.151 0.000 1.898 41 A HA -0.111 4.207 4.320 -0.003 0.000 0.216 41 A C 2.059 179.676 177.584 0.054 0.000 1.181 41 A CA 1.760 53.847 52.037 0.083 0.000 0.620 41 A CB -0.261 18.770 19.000 0.052 0.000 0.819 41 A HN 0.272 nan 8.150 nan 0.000 0.442 42 E N -1.887 118.334 120.200 0.035 0.000 2.485 42 E HA 0.322 4.671 4.350 -0.003 0.000 0.213 42 E C 1.009 177.613 176.600 0.006 0.000 0.923 42 E CA 0.651 57.059 56.400 0.014 0.000 1.054 42 E CB 0.462 30.162 29.700 0.000 0.000 1.077 42 E HN 0.702 nan 8.360 nan 0.000 0.509 46 A N 1.897 124.702 122.820 -0.024 0.000 1.902 46 A HA 0.001 4.319 4.320 -0.003 0.000 0.217 46 A C 2.187 179.757 177.584 -0.023 0.000 1.181 46 A CA 1.985 54.007 52.037 -0.024 0.000 0.623 46 A CB -0.587 18.394 19.000 -0.032 0.000 0.818 46 A HN 0.114 nan 8.150 nan 0.000 0.443 47 V N 0.810 120.705 119.914 -0.033 0.000 2.323 47 V HA -0.211 3.908 4.120 -0.003 0.000 0.244 47 V C 2.981 179.070 176.094 -0.007 0.000 1.041 47 V CA 2.294 64.576 62.300 -0.030 0.000 1.025 47 V CB -0.892 30.902 31.823 -0.048 0.000 0.656 47 V HN 0.788 nan 8.190 nan 0.000 0.451 48 S N -0.529 115.168 115.700 -0.004 0.000 2.383 48 S HA -0.209 4.259 4.470 -0.003 0.000 0.227 48 S C 1.933 176.551 174.600 0.029 0.000 1.026 48 S CA 1.852 60.060 58.200 0.013 0.000 0.981 48 S CB -0.799 62.402 63.200 0.003 0.000 0.818 48 S HN 0.560 nan 8.310 nan 0.000 0.472 49 T N 2.979 117.541 114.554 0.014 0.000 2.737 49 T HA 0.137 4.485 4.350 -0.003 0.000 0.265 49 T C 1.733 176.465 174.700 0.053 0.000 1.038 49 T CA 1.410 63.523 62.100 0.023 0.000 1.144 49 T CB -0.519 68.349 68.868 0.001 0.000 0.866 49 T HN 0.290 nan 8.240 nan 0.000 0.434 50 L N 0.585 121.832 121.223 0.040 0.000 2.141 50 L HA -0.024 4.314 4.340 -0.003 0.000 0.209 50 L C 2.764 179.670 176.870 0.060 0.000 1.094 50 L CA 0.927 55.808 54.840 0.068 0.000 0.763 50 L CB -0.380 41.707 42.059 0.045 0.000 0.908 50 L HN 0.110 nan 8.230 nan 0.000 0.437 51 R N -0.415 120.110 120.500 0.042 0.000 2.091 51 R HA -0.243 4.095 4.340 -0.003 0.000 0.238 51 R C 2.497 178.809 176.300 0.020 0.000 1.136 51 R CA 1.764 57.884 56.100 0.034 0.000 0.959 51 R CB -0.730 29.591 30.300 0.035 0.000 0.856 51 R HN 0.400 nan 8.270 nan 0.000 0.437 52 H N -0.198 118.847 119.070 -0.042 0.000 2.353 52 H HA -0.036 4.519 4.556 -0.003 0.000 0.300 52 H C 0.932 176.185 175.328 -0.124 0.000 1.090 52 H CA 1.852 57.862 56.048 -0.064 0.000 1.327 52 H CB 0.090 29.817 29.762 -0.059 0.000 1.383 52 H HN 0.249 nan 8.280 nan 0.000 0.508 53 N N 0.297 118.883 118.700 -0.190 0.000 2.331 53 N HA -0.075 4.663 4.740 -0.003 0.000 0.180 53 N C -0.084 174.923 175.510 -0.839 0.000 1.019 53 N CA 0.846 53.616 53.050 -0.467 0.000 0.881 53 N CB 0.024 38.251 38.487 -0.432 0.000 0.972 53 N HN 0.471 nan 8.380 nan 0.000 0.435 54 H N -0.933 118.081 119.070 -0.093 0.000 2.429 54 H HA 0.205 4.760 4.556 -0.003 0.000 0.231 54 H C -1.750 173.586 175.328 0.012 0.000 1.416 54 H CA -1.225 54.801 56.048 -0.037 0.000 1.443 54 H CB 1.507 31.159 29.762 -0.184 0.000 1.591 54 H HN 0.140 nan 8.280 nan 0.000 0.507 55 P HA -0.060 nan 4.420 nan 0.000 0.225 55 P C 0.774 178.081 177.300 0.012 0.000 1.156 55 P CA 0.780 63.869 63.100 -0.019 0.000 0.787 55 P CB 0.746 32.396 31.700 -0.084 0.000 0.802 56 N N -1.490 117.234 118.700 0.041 0.000 2.322 56 N HA 0.003 4.741 4.740 -0.003 0.000 0.181 56 N C 0.482 175.950 175.510 -0.069 0.000 1.088 56 N CA 0.228 53.261 53.050 -0.029 0.000 0.885 56 N CB -0.512 37.932 38.487 -0.072 0.000 1.013 56 N HN 0.325 nan 8.380 nan 0.000 0.472 57 H N 0.463 119.497 119.070 -0.061 0.000 2.679 57 H HA 0.241 4.795 4.556 -0.003 0.000 0.369 57 H C 0.544 175.770 175.328 -0.170 0.000 1.178 57 H CA -0.007 55.975 56.048 -0.110 0.000 1.419 57 H CB 0.993 30.687 29.762 -0.115 0.000 1.458 57 H HN -0.057 nan 8.280 nan 0.000 0.605 58 I N 2.457 122.941 120.570 -0.143 0.000 2.533 58 I HA -0.017 4.151 4.170 -0.003 0.000 0.284 58 I C -0.425 175.496 176.117 -0.328 0.000 1.109 58 I CA 0.038 61.111 61.300 -0.379 0.000 1.412 58 I CB 0.307 37.871 38.000 -0.727 0.000 1.396 58 I HN 0.175 nan 8.210 nan 0.000 0.543 59 L N 8.500 129.545 121.223 -0.298 0.000 2.341 59 L HA 0.587 4.925 4.340 -0.003 0.000 0.278 59 L C -0.666 176.097 176.870 -0.178 0.000 1.005 59 L CA -0.365 54.364 54.840 -0.187 0.000 0.818 59 L CB 1.697 43.703 42.059 -0.089 0.000 1.259 59 L HN 0.260 nan 8.230 nan 0.000 0.418 60 V N 3.982 123.827 119.914 -0.115 0.000 2.513 60 V HA 0.400 4.518 4.120 -0.003 0.000 0.299 60 V C -0.488 175.583 176.094 -0.038 0.000 1.035 60 V CA -0.665 61.628 62.300 -0.012 0.000 0.889 60 V CB 1.625 33.483 31.823 0.059 0.000 0.988 60 V HN 0.913 nan 8.190 nan 0.000 0.440 61 C N 4.524 123.792 119.300 -0.053 0.000 2.264 61 C HA 0.552 5.010 4.460 -0.003 0.000 0.322 61 C C 0.010 174.937 174.990 -0.105 0.000 1.210 61 C CA -0.503 58.452 59.018 -0.104 0.000 1.539 61 C CB -0.372 27.272 27.740 -0.160 0.000 2.167 61 C HN 1.004 nan 8.230 nan 0.000 0.463 65 T N 0.888 115.394 114.554 -0.080 0.000 2.905 65 T HA -0.010 4.338 4.350 -0.003 0.000 0.299 65 T C 1.119 175.799 174.700 -0.035 0.000 1.024 65 T CA 0.813 62.879 62.100 -0.057 0.000 1.151 65 T CB 0.856 69.685 68.868 -0.064 0.000 0.987 65 T HN 0.174 nan 8.240 nan 0.000 0.535 66 T N 1.645 116.193 114.554 -0.010 0.000 2.964 66 T HA 0.194 4.543 4.350 -0.003 0.000 0.249 66 T C 0.231 174.948 174.700 0.027 0.000 1.000 66 T CA -0.084 62.021 62.100 0.008 0.000 0.992 66 T CB 0.381 69.253 68.868 0.007 0.000 1.087 66 T HN 0.611 nan 8.240 nan 0.000 0.489 67 D N -1.322 119.091 120.400 0.021 0.000 2.665 67 D HA 0.453 5.091 4.640 -0.003 0.000 0.287 67 D C 0.113 176.423 176.300 0.017 0.000 1.266 67 D CA 0.533 54.549 54.000 0.025 0.000 0.830 67 D CB 1.257 42.071 40.800 0.024 0.000 1.356 67 D HN 0.206 nan 8.370 nan 0.000 0.437 68 G N 0.012 108.822 108.800 0.016 0.000 2.323 68 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.292 68 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.292 68 G C 0.967 175.873 174.900 0.010 0.000 1.040 68 G CA 1.096 46.204 45.100 0.013 0.000 0.942 68 G HN 0.676 nan 8.290 nan 0.000 0.506 69 G N 0.038 108.847 108.800 0.015 0.000 2.394 69 G HA2 0.220 4.178 3.960 -0.003 0.000 0.215 69 G HA3 0.220 4.178 3.960 -0.003 0.000 0.215 69 G C 1.990 176.903 174.900 0.022 0.000 1.165 69 G CA 2.073 47.181 45.100 0.012 0.000 0.784 69 G HN 1.529 nan 8.290 nan 0.000 0.535 70 A N 0.813 123.652 122.820 0.032 0.000 1.908 70 A HA -0.009 4.310 4.320 -0.003 0.000 0.218 70 A C 2.400 180.007 177.584 0.039 0.000 1.181 70 A CA 1.432 53.495 52.037 0.044 0.000 0.627 70 A CB -0.368 18.655 19.000 0.039 0.000 0.818 70 A HN 0.385 nan 8.150 nan 0.000 0.445 71 I N -0.710 119.875 120.570 0.023 0.000 2.286 71 I HA -0.194 3.974 4.170 -0.003 0.000 0.245 71 I C 2.401 178.520 176.117 0.004 0.000 1.104 71 I CA 0.849 62.159 61.300 0.018 0.000 1.397 71 I CB -0.277 37.730 38.000 0.012 0.000 1.072 71 I HN 0.278 nan 8.210 nan 0.000 0.417 72 L N -0.114 121.102 121.223 -0.013 0.000 2.046 72 L HA -0.205 4.134 4.340 -0.003 0.000 0.208 72 L C 2.722 179.540 176.870 -0.087 0.000 1.077 72 L CA 1.260 56.070 54.840 -0.049 0.000 0.747 72 L CB -0.478 41.547 42.059 -0.056 0.000 0.896 72 L HN 0.195 nan 8.230 nan 0.000 0.432 73 S N -0.795 114.868 115.700 -0.063 0.000 2.359 73 S HA -0.176 4.293 4.470 -0.003 0.000 0.224 73 S C 1.294 175.891 174.600 -0.003 0.000 1.035 73 S CA 0.714 58.855 58.200 -0.097 0.000 1.018 73 S CB -0.261 62.983 63.200 0.072 0.000 0.876 73 S HN 0.301 nan 8.310 nan 0.000 0.448 77 F N 1.960 121.911 119.950 0.002 0.000 2.146 77 F HA 0.015 4.540 4.527 -0.003 0.000 0.298 77 F C 2.240 178.043 175.800 0.004 0.000 1.096 77 F CA 1.827 59.832 58.000 0.009 0.000 1.275 77 F CB -0.429 38.580 39.000 0.015 0.000 1.008 77 F HN 0.369 nan 8.300 nan 0.000 0.480 78 E N -0.163 120.148 120.200 0.185 0.000 2.153 78 E HA -0.179 4.169 4.350 -0.003 0.000 0.194 78 E C 2.276 178.915 176.600 0.064 0.000 0.988 78 E CA 0.998 57.458 56.400 0.100 0.000 0.811 78 E CB -0.303 29.438 29.700 0.069 0.000 0.746 78 E HN 0.348 nan 8.360 nan 0.000 0.466 79 A N -0.042 122.803 122.820 0.042 0.000 2.119 79 A HA 0.134 4.453 4.320 -0.003 0.000 0.216 79 A C 1.801 179.402 177.584 0.028 0.000 1.152 79 A CA 1.219 53.266 52.037 0.018 0.000 0.708 79 A CB 0.006 18.997 19.000 -0.015 0.000 0.805 79 A HN 0.379 nan 8.150 nan 0.000 0.460 80 G N -2.694 106.139 108.800 0.055 0.000 2.227 80 G HA2 0.232 4.191 3.960 -0.003 0.000 0.168 80 G HA3 0.232 4.191 3.960 -0.003 0.000 0.168 80 G C 0.387 175.329 174.900 0.069 0.000 1.006 80 G CA 0.008 45.145 45.100 0.061 0.000 0.684 80 G HN 1.408 nan 8.290 nan 0.000 0.489 81 A N 0.544 123.402 122.820 0.064 0.000 2.531 81 A HA 0.483 4.802 4.320 -0.003 0.000 0.236 81 A C 1.175 178.890 177.584 0.219 0.000 1.062 81 A CA 1.132 53.205 52.037 0.059 0.000 0.760 81 A CB 0.282 19.235 19.000 -0.078 0.000 0.995 81 A HN 0.207 nan 8.150 nan 0.000 0.501 82 D N 0.554 121.033 120.400 0.131 0.000 2.216 82 D HA 0.024 4.662 4.640 -0.003 0.000 0.208 82 D C -0.326 176.296 176.300 0.537 0.000 0.960 82 D CA 1.066 55.187 54.000 0.201 0.000 0.861 82 D CB 0.149 40.874 40.800 -0.125 0.000 0.985 82 D HN 0.645 nan 8.370 nan 0.000 0.493 83 W N 1.297 122.689 121.300 0.153 0.000 2.819 83 W HA 0.519 5.177 4.660 -0.003 0.000 0.337 83 W C 0.036 176.536 176.519 -0.031 0.000 1.077 83 W CA -1.495 55.911 57.345 0.103 0.000 1.226 83 W CB 0.618 30.095 29.460 0.028 0.000 1.419 83 W HN -0.253 nan 8.180 nan 0.000 0.502 84 I N -0.048 120.604 120.570 0.136 0.000 2.828 84 I HA 0.825 4.993 4.170 -0.003 0.000 0.302 84 I C 0.042 176.129 176.117 -0.051 0.000 1.101 84 I CA -0.931 60.317 61.300 -0.086 0.000 1.031 84 I CB 2.375 40.165 38.000 -0.350 0.000 1.231 84 I HN 0.287 nan 8.210 nan 0.000 0.427 85 T N 1.872 116.379 114.554 -0.077 0.000 2.902 85 T HA 0.778 5.127 4.350 -0.003 0.000 0.283 85 T C -0.489 174.147 174.700 -0.106 0.000 1.009 85 T CA -0.637 61.413 62.100 -0.082 0.000 1.051 85 T CB 1.754 70.593 68.868 -0.049 0.000 0.999 85 T HN 0.524 nan 8.240 nan 0.000 0.474 86 V N 2.117 121.953 119.914 -0.130 0.000 2.638 86 V HA 0.535 4.653 4.120 -0.003 0.000 0.306 86 V C 0.438 176.438 176.094 -0.157 0.000 1.052 86 V CA -1.059 61.161 62.300 -0.133 0.000 0.885 86 V CB 1.879 33.616 31.823 -0.144 0.000 0.999 86 V HN 1.145 nan 8.190 nan 0.000 0.424 87 S N 3.034 118.672 115.700 -0.103 0.000 2.549 87 S HA 0.319 4.788 4.470 -0.003 0.000 0.286 87 S C 1.554 176.090 174.600 -0.106 0.000 1.314 87 S CA 0.213 58.370 58.200 -0.072 0.000 1.062 87 S CB 1.218 64.395 63.200 -0.038 0.000 0.865 87 S HN 1.176 nan 8.310 nan 0.000 0.498 88 A N 4.543 127.297 122.820 -0.110 0.000 2.084 88 A HA -0.026 4.292 4.320 -0.003 0.000 0.221 88 A C 2.163 179.852 177.584 0.176 0.000 1.161 88 A CA 1.934 53.966 52.037 -0.008 0.000 0.653 88 A CB -1.018 18.055 19.000 0.123 0.000 0.802 88 A HN 1.199 nan 8.150 nan 0.000 0.457 89 A N -0.770 122.125 122.820 0.125 0.000 2.169 89 A HA 0.559 4.877 4.320 -0.003 0.000 0.212 89 A C 1.348 178.997 177.584 0.108 0.000 1.153 89 A CA 0.697 52.813 52.037 0.131 0.000 0.756 89 A CB -0.755 18.307 19.000 0.105 0.000 0.813 89 A HN 1.040 nan 8.150 nan 0.000 0.471 90 A N 0.339 123.206 122.820 0.078 0.000 2.498 90 A HA 0.300 4.618 4.320 -0.003 0.000 0.239 90 A C 0.431 178.098 177.584 0.137 0.000 1.068 90 A CA -0.248 51.843 52.037 0.089 0.000 0.766 90 A CB -0.302 18.722 19.000 0.041 0.000 1.003 90 A HN 0.544 nan 8.150 nan 0.000 0.497 91 H N 1.683 120.795 119.070 0.070 0.000 2.897 91 H HA -0.000 4.555 4.556 -0.002 0.000 0.347 91 H C 1.130 176.514 175.328 0.093 0.000 1.068 91 H CA 0.454 56.550 56.048 0.081 0.000 1.426 91 H CB 0.610 30.407 29.762 0.059 0.000 1.410 91 H HN 0.634 nan 8.280 nan 0.000 0.597 92 I N 4.725 125.144 120.570 -0.253 0.000 2.315 92 I HA -0.262 3.907 4.170 -0.003 0.000 0.251 92 I C 2.319 178.528 176.117 0.153 0.000 1.125 92 I CA 1.853 63.147 61.300 -0.009 0.000 1.392 92 I CB -0.678 37.274 38.000 -0.080 0.000 1.065 92 I HN 0.738 nan 8.210 nan 0.000 0.424 93 A N -1.157 121.900 122.820 0.396 0.000 1.933 93 A HA -0.204 4.114 4.320 -0.003 0.000 0.218 93 A C 2.362 180.047 177.584 0.169 0.000 1.175 93 A CA 2.342 54.542 52.037 0.273 0.000 0.628 93 A CB -1.266 17.880 19.000 0.243 0.000 0.814 93 A HN 0.444 nan 8.150 nan 0.000 0.444 94 T N 0.368 115.030 114.554 0.179 0.000 2.746 94 T HA -0.082 4.267 4.350 -0.003 0.000 0.267 94 T C 1.789 176.534 174.700 0.076 0.000 1.039 94 T CA 1.487 63.649 62.100 0.104 0.000 1.142 94 T CB -0.411 68.515 68.868 0.097 0.000 0.866 94 T HN 0.439 nan 8.240 nan 0.000 0.444 95 I N 1.401 122.019 120.570 0.079 0.000 2.208 95 I HA -0.208 3.960 4.170 -0.003 0.000 0.245 95 I C 2.936 179.086 176.117 0.056 0.000 1.097 95 I CA 1.190 62.516 61.300 0.042 0.000 1.363 95 I CB -0.555 37.472 38.000 0.044 0.000 1.051 95 I HN 0.192 nan 8.210 nan 0.000 0.413 96 A N 0.817 123.685 122.820 0.080 0.000 1.940 96 A HA -0.174 4.144 4.320 -0.003 0.000 0.219 96 A C 2.534 180.155 177.584 0.061 0.000 1.176 96 A CA 1.952 54.032 52.037 0.072 0.000 0.631 96 A CB -0.737 18.311 19.000 0.080 0.000 0.814 96 A HN 0.458 nan 8.150 nan 0.000 0.446 97 A N -1.163 121.694 122.820 0.063 0.000 1.930 97 A HA -0.105 4.213 4.320 -0.003 0.000 0.217 97 A C 2.278 179.899 177.584 0.062 0.000 1.175 97 A CA 1.560 53.632 52.037 0.057 0.000 0.627 97 A CB -1.120 17.911 19.000 0.052 0.000 0.815 97 A HN 0.604 nan 8.150 nan 0.000 0.443 98 C N -0.741 118.595 119.300 0.061 0.000 2.446 98 C HA -0.011 4.447 4.460 -0.003 0.000 0.277 98 C C 2.660 177.714 174.990 0.107 0.000 1.275 98 C CA 1.397 60.464 59.018 0.081 0.000 1.727 98 C CB -0.750 27.016 27.740 0.044 0.000 2.010 98 C HN 0.670 nan 8.230 nan 0.000 0.486 99 K N 1.980 122.421 120.400 0.068 0.000 2.097 99 K HA -0.143 4.176 4.320 -0.003 0.000 0.206 99 K C 2.027 178.652 176.600 0.042 0.000 1.049 99 K CA 1.538 57.858 56.287 0.054 0.000 0.933 99 K CB -0.454 32.069 32.500 0.038 0.000 0.717 99 K HN 0.482 nan 8.250 nan 0.000 0.442 100 K N -0.175 120.251 120.400 0.044 0.000 2.032 100 K HA -0.109 4.210 4.320 -0.003 0.000 0.209 100 K C 1.780 178.394 176.600 0.023 0.000 1.048 100 K CA 1.614 57.919 56.287 0.029 0.000 0.927 100 K CB -0.090 32.429 32.500 0.033 0.000 0.712 100 K HN 0.024 nan 8.250 nan 0.000 0.441 101 V N 1.270 121.219 119.914 0.058 0.000 2.358 101 V HA -0.232 3.886 4.120 -0.003 0.000 0.246 101 V C 2.454 178.534 176.094 -0.023 0.000 1.047 101 V CA 1.907 64.248 62.300 0.068 0.000 1.035 101 V CB -0.692 31.232 31.823 0.167 0.000 0.658 101 V HN 0.513 nan 8.190 nan 0.000 0.452 102 A N 0.085 122.916 122.820 0.018 0.000 1.883 102 A HA -0.288 4.030 4.320 -0.003 0.000 0.217 102 A C 1.996 179.433 177.584 -0.244 0.000 1.186 102 A CA 2.202 54.100 52.037 -0.232 0.000 0.624 102 A CB -0.720 18.309 19.000 0.048 0.000 0.822 102 A HN 0.544 nan 8.150 nan 0.000 0.444 103 D N -0.303 120.034 120.400 -0.104 0.000 2.123 103 D HA -0.144 4.494 4.640 -0.003 0.000 0.196 103 D C 1.891 178.132 176.300 -0.098 0.000 0.992 103 D CA 1.590 55.539 54.000 -0.085 0.000 0.833 103 D CB -0.452 40.325 40.800 -0.038 0.000 0.954 103 D HN 0.678 nan 8.370 nan 0.000 0.455 104 E N -0.296 119.851 120.200 -0.089 0.000 2.204 104 E HA -0.027 4.321 4.350 -0.003 0.000 0.194 104 E C 1.401 177.935 176.600 -0.110 0.000 0.989 104 E CA 0.450 56.806 56.400 -0.074 0.000 0.824 104 E CB 0.150 29.826 29.700 -0.039 0.000 0.756 104 E HN 0.279 nan 8.360 nan 0.000 0.477 105 L N 0.617 121.714 121.223 -0.209 0.000 2.910 105 L HA 0.193 4.531 4.340 -0.003 0.000 0.252 105 L C -0.196 176.480 176.870 -0.324 0.000 1.195 105 L CA -0.329 54.354 54.840 -0.262 0.000 1.003 105 L CB 0.053 41.928 42.059 -0.307 0.000 1.328 105 L HN 0.048 nan 8.230 nan 0.000 0.540 106 N N 1.462 120.008 118.700 -0.257 0.000 2.727 106 N HA -0.143 4.595 4.740 -0.003 0.000 0.249 106 N C 0.273 175.662 175.510 -0.201 0.000 1.048 106 N CA 0.905 53.849 53.050 -0.176 0.000 0.714 106 N CB -0.901 37.528 38.487 -0.097 0.000 0.959 106 N HN 0.582 nan 8.380 nan 0.000 0.544 107 G N -0.665 107.903 108.800 -0.387 0.000 3.016 107 G HA2 0.673 4.631 3.960 -0.003 0.000 0.270 107 G HA3 0.673 4.631 3.960 -0.003 0.000 0.270 107 G C -0.622 174.262 174.900 -0.027 0.000 1.352 107 G CA -0.317 44.625 45.100 -0.265 0.000 1.060 107 G HN 0.054 nan 8.290 nan 0.000 0.538 108 E N -0.569 119.779 120.200 0.247 0.000 2.317 108 E HA 0.414 4.763 4.350 -0.003 0.000 0.270 108 E C -0.856 175.840 176.600 0.159 0.000 0.885 108 E CA -0.673 55.788 56.400 0.101 0.000 0.760 108 E CB 2.609 32.219 29.700 -0.150 0.000 1.227 108 E HN 0.141 nan 8.360 nan 0.000 0.434 109 I N 1.634 122.216 120.570 0.019 0.000 2.437 109 I HA 0.257 4.425 4.170 -0.003 0.000 0.298 109 I C 0.189 176.212 176.117 -0.156 0.000 0.984 109 I CA -0.540 60.747 61.300 -0.022 0.000 1.214 109 I CB 1.123 39.108 38.000 -0.024 0.000 1.365 109 I HN 0.321 nan 8.210 nan 0.000 0.469 110 Q N 4.978 124.679 119.800 -0.166 0.000 2.353 110 Q HA 0.549 4.887 4.340 -0.003 0.000 0.268 110 Q C -0.990 174.861 176.000 -0.249 0.000 1.045 110 Q CA -0.883 54.784 55.803 -0.226 0.000 0.811 110 Q CB 3.141 31.764 28.738 -0.192 0.000 1.305 110 Q HN 0.355 nan 8.270 nan 0.000 0.447 111 I N 2.227 122.585 120.570 -0.354 0.000 2.325 111 I HA 0.139 4.307 4.170 -0.003 0.000 0.291 111 I C 0.411 176.306 176.117 -0.370 0.000 1.019 111 I CA -0.245 60.744 61.300 -0.519 0.000 1.302 111 I CB 0.856 38.204 38.000 -1.087 0.000 1.401 111 I HN 0.525 nan 8.210 nan 0.000 0.485 112 E N 6.778 126.839 120.200 -0.232 0.000 2.152 112 E HA 0.287 4.636 4.350 -0.003 0.000 0.285 112 E C -0.178 176.370 176.600 -0.088 0.000 1.043 112 E CA -0.416 55.962 56.400 -0.037 0.000 0.839 112 E CB 1.361 31.157 29.700 0.160 0.000 1.069 112 E HN 0.412 nan 8.360 nan 0.000 0.399 113 I N 5.044 125.458 120.570 -0.260 0.000 2.329 113 I HA 0.090 4.259 4.170 -0.003 0.000 0.295 113 I C -0.449 175.340 176.117 -0.547 0.000 1.109 113 I CA 0.151 61.159 61.300 -0.487 0.000 1.297 113 I CB -0.187 37.352 38.000 -0.768 0.000 1.433 113 I HN 0.331 nan 8.210 nan 0.000 0.509 114 Y N 3.751 123.972 120.300 -0.131 0.000 2.581 114 Y HA 0.723 5.272 4.550 -0.002 0.000 0.345 114 Y C 0.712 176.708 175.900 0.160 0.000 1.036 114 Y CA -0.316 57.780 58.100 -0.006 0.000 1.042 114 Y CB 2.114 40.540 38.460 -0.057 0.000 1.289 114 Y HN 0.715 nan 8.280 nan 0.000 0.471 115 G N 1.320 110.321 108.800 0.336 0.000 2.587 115 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.212 115 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.212 115 G C -0.797 174.272 174.900 0.282 0.000 1.327 115 G CA -0.523 44.738 45.100 0.269 0.000 0.898 115 G HN 0.785 nan 8.290 nan 0.000 0.551 116 N N 1.937 120.751 118.700 0.189 0.000 3.250 116 N HA 0.271 5.009 4.740 -0.003 0.000 0.307 116 N C 0.651 176.220 175.510 0.098 0.000 1.355 116 N CA -0.207 52.890 53.050 0.079 0.000 1.192 116 N CB 0.071 38.583 38.487 0.042 0.000 1.478 116 N HN 0.603 nan 8.380 nan 0.000 0.543 117 W N 1.223 122.574 121.300 0.085 0.000 2.161 117 W HA 0.392 5.050 4.660 -0.003 0.000 0.344 117 W C 0.118 176.662 176.519 0.042 0.000 1.262 117 W CA -0.538 56.871 57.345 0.107 0.000 1.270 117 W CB -0.000 29.585 29.460 0.209 0.000 1.126 117 W HN 0.003 nan 8.180 nan 0.000 0.598 121 D N 1.921 122.157 120.400 -0.273 0.000 2.104 121 D HA -0.132 4.507 4.640 -0.003 0.000 0.194 121 D C 1.693 177.243 176.300 -1.251 0.000 0.994 121 D CA 1.765 55.465 54.000 -0.500 0.000 0.830 121 D CB -0.163 40.490 40.800 -0.245 0.000 0.959 121 D HN 0.369 nan 8.370 nan 0.000 0.452 122 A N 1.082 123.188 122.820 -1.190 0.000 1.908 122 A HA -0.229 4.090 4.320 -0.003 0.000 0.218 122 A C 2.057 179.323 177.584 -0.529 0.000 1.181 122 A CA 1.682 52.990 52.037 -1.215 0.000 0.627 122 A CB -0.448 18.297 19.000 -0.427 0.000 0.818 122 A HN 0.183 nan 8.150 nan 0.000 0.445 123 K N -0.254 119.951 120.400 -0.326 0.000 2.147 123 K HA -0.039 4.279 4.320 -0.003 0.000 0.205 123 K C 2.215 178.732 176.600 -0.138 0.000 1.049 123 K CA 1.046 57.237 56.287 -0.160 0.000 0.936 123 K CB -0.314 32.121 32.500 -0.109 0.000 0.722 123 K HN 0.453 nan 8.250 nan 0.000 0.446 124 A N 0.963 123.649 122.820 -0.223 0.000 1.930 124 A HA -0.147 4.171 4.320 -0.003 0.000 0.217 124 A C 1.604 179.216 177.584 0.046 0.000 1.175 124 A CA 1.036 53.011 52.037 -0.103 0.000 0.627 124 A CB -0.645 18.290 19.000 -0.109 0.000 0.815 124 A HN 0.359 nan 8.150 nan 0.000 0.443 125 W N -0.175 121.128 121.300 0.004 0.000 2.381 125 W HA -0.054 4.604 4.660 -0.003 0.000 0.301 125 W C 2.197 178.709 176.519 -0.013 0.000 1.205 125 W CA 0.814 58.154 57.345 -0.008 0.000 1.285 125 W CB -1.539 27.910 29.460 -0.019 0.000 1.133 125 W HN 0.162 nan 8.180 nan 0.000 0.521 126 V N 0.852 120.875 119.914 0.182 0.000 2.407 126 V HA -0.253 3.865 4.120 -0.003 0.000 0.248 126 V C 1.835 177.967 176.094 0.063 0.000 1.055 126 V CA 2.189 64.547 62.300 0.097 0.000 1.049 126 V CB -0.840 31.015 31.823 0.053 0.000 0.662 126 V HN -0.043 nan 8.190 nan 0.000 0.455 127 D N 0.009 120.439 120.400 0.050 0.000 2.264 127 D HA -0.059 4.579 4.640 -0.003 0.000 0.208 127 D C 1.853 178.181 176.300 0.047 0.000 0.966 127 D CA 0.891 54.912 54.000 0.035 0.000 0.864 127 D CB -0.122 40.691 40.800 0.021 0.000 0.933 127 D HN 0.354 nan 8.370 nan 0.000 0.499 128 L N -0.770 120.496 121.223 0.073 0.000 2.610 128 L HA 0.131 4.469 4.340 -0.003 0.000 0.232 128 L C 1.482 178.381 176.870 0.049 0.000 1.149 128 L CA 0.452 55.332 54.840 0.067 0.000 0.872 128 L CB -0.124 41.990 42.059 0.092 0.000 0.992 128 L HN 0.133 nan 8.230 nan 0.000 0.447 129 G N 0.642 109.469 108.800 0.045 0.000 2.141 129 G HA2 -0.271 3.688 3.960 -0.003 0.000 0.242 129 G HA3 -0.271 3.688 3.960 -0.003 0.000 0.242 129 G C 0.203 175.114 174.900 0.017 0.000 0.982 129 G CA -0.294 44.821 45.100 0.025 0.000 0.662 129 G HN 0.280 nan 8.290 nan 0.000 0.527 130 I N 1.687 122.281 120.570 0.039 0.000 2.441 130 I HA 0.407 4.575 4.170 -0.003 0.000 0.287 130 I C 1.453 177.576 176.117 0.011 0.000 1.049 130 I CA 0.668 61.974 61.300 0.011 0.000 1.381 130 I CB 1.421 39.434 38.000 0.021 0.000 1.409 130 I HN 0.229 nan 8.210 nan 0.000 0.523 131 T N 1.261 115.784 114.554 -0.051 0.000 3.231 131 T HA 0.311 4.659 4.350 -0.003 0.000 0.292 131 T C 0.190 174.823 174.700 -0.112 0.000 1.001 131 T CA -0.420 61.647 62.100 -0.055 0.000 0.920 131 T CB 0.096 68.925 68.868 -0.064 0.000 1.140 131 T HN 0.552 nan 8.240 nan 0.000 0.525 132 Q N 0.464 120.171 119.800 -0.155 0.000 2.372 132 Q HA 0.788 5.126 4.340 -0.003 0.000 0.273 132 Q C -1.540 174.342 176.000 -0.197 0.000 1.078 132 Q CA -0.998 54.670 55.803 -0.225 0.000 0.806 132 Q CB 2.683 31.192 28.738 -0.383 0.000 1.332 132 Q HN 0.469 nan 8.270 nan 0.000 0.435 133 A N 2.088 124.799 122.820 -0.183 0.000 2.594 133 A HA 0.647 4.965 4.320 -0.003 0.000 0.295 133 A C -1.500 175.981 177.584 -0.171 0.000 1.071 133 A CA -0.615 51.307 52.037 -0.192 0.000 0.685 133 A CB 1.261 20.179 19.000 -0.137 0.000 1.285 133 A HN 0.523 nan 8.150 nan 0.000 0.405 134 I N 1.546 122.007 120.570 -0.181 0.000 2.312 134 I HA 0.267 4.436 4.170 -0.003 0.000 0.290 134 I C -0.829 175.161 176.117 -0.212 0.000 1.008 134 I CA -0.347 60.838 61.300 -0.192 0.000 1.226 134 I CB 0.332 38.242 38.000 -0.151 0.000 1.371 134 I HN 0.680 nan 8.210 nan 0.000 0.468 135 Y N 6.255 126.384 120.300 -0.284 0.000 2.334 135 Y HA 0.383 4.931 4.550 -0.002 0.000 0.336 135 Y C 0.054 175.843 175.900 -0.185 0.000 0.960 135 Y CA -0.381 57.614 58.100 -0.175 0.000 1.164 135 Y CB 0.667 39.075 38.460 -0.087 0.000 1.155 135 Y HN 0.477 nan 8.280 nan 0.000 0.478 136 H N 5.389 124.310 119.070 -0.249 0.000 2.473 136 H HA 0.274 4.829 4.556 -0.002 0.000 0.327 136 H C -0.155 175.176 175.328 0.005 0.000 1.105 136 H CA -0.898 55.095 56.048 -0.092 0.000 1.280 136 H CB 1.323 30.922 29.762 -0.273 0.000 1.450 136 H HN 0.608 nan 8.280 nan 0.000 0.492 137 R N 1.779 122.326 120.500 0.079 0.000 2.537 137 R HA -0.075 4.263 4.340 -0.003 0.000 0.281 137 R C 0.214 176.445 176.300 -0.116 0.000 0.988 137 R CA 0.052 55.965 56.100 -0.311 0.000 1.077 137 R CB 0.360 30.088 30.300 -0.953 0.000 0.932 137 R HN 0.623 nan 8.270 nan 0.000 0.409 138 S N 2.687 118.369 115.700 -0.030 0.000 2.702 138 S HA -0.101 4.367 4.470 -0.003 0.000 0.314 138 S C 1.278 175.849 174.600 -0.048 0.000 1.244 138 S CA -0.098 58.100 58.200 -0.003 0.000 1.058 138 S CB 0.581 63.810 63.200 0.048 0.000 0.783 138 S HN 0.727 nan 8.310 nan 0.000 0.503 139 R N 3.901 124.384 120.500 -0.029 0.000 2.127 139 R HA -0.087 4.252 4.340 -0.003 0.000 0.238 139 R C 1.477 177.768 176.300 -0.016 0.000 1.134 139 R CA 2.412 58.499 56.100 -0.021 0.000 0.975 139 R CB -0.590 29.709 30.300 -0.001 0.000 0.865 139 R HN 0.797 nan 8.270 nan 0.000 0.447 140 D N -0.123 120.275 120.400 -0.004 0.000 2.144 140 D HA -0.125 4.514 4.640 -0.003 0.000 0.200 140 D C 1.649 177.942 176.300 -0.010 0.000 0.978 140 D CA 1.513 55.513 54.000 -0.000 0.000 0.833 140 D CB -0.177 40.630 40.800 0.012 0.000 0.961 140 D HN 0.392 nan 8.370 nan 0.000 0.470 141 A N 1.470 124.276 122.820 -0.023 0.000 1.902 141 A HA -0.214 4.105 4.320 -0.003 0.000 0.217 141 A C 2.093 179.641 177.584 -0.059 0.000 1.181 141 A CA 1.370 53.381 52.037 -0.043 0.000 0.623 141 A CB -0.480 18.474 19.000 -0.076 0.000 0.818 141 A HN 0.188 nan 8.150 nan 0.000 0.443 142 E N -0.203 119.954 120.200 -0.072 0.000 2.072 142 E HA -0.136 4.213 4.350 -0.003 0.000 0.191 142 E C 1.959 178.542 176.600 -0.030 0.000 0.985 142 E CA 1.095 57.459 56.400 -0.061 0.000 0.801 142 E CB -0.307 29.359 29.700 -0.058 0.000 0.750 142 E HN 0.622 nan 8.360 nan 0.000 0.452 143 L N 0.542 121.754 121.223 -0.020 0.000 2.083 143 L HA -0.173 4.165 4.340 -0.003 0.000 0.209 143 L C 2.444 179.311 176.870 -0.006 0.000 1.083 143 L CA 1.087 55.922 54.840 -0.008 0.000 0.752 143 L CB -0.338 41.719 42.059 -0.003 0.000 0.899 143 L HN 0.133 nan 8.230 nan 0.000 0.433 144 A N -0.480 122.336 122.820 -0.007 0.000 2.167 144 A HA 0.208 4.526 4.320 -0.003 0.000 0.214 144 A C 1.670 179.252 177.584 -0.002 0.000 1.151 144 A CA 0.713 52.749 52.037 -0.002 0.000 0.735 144 A CB -0.565 18.436 19.000 0.001 0.000 0.802 144 A HN 0.516 nan 8.150 nan 0.000 0.467 145 G N 0.188 108.983 108.800 -0.008 0.000 2.272 145 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.280 145 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.280 145 G C 0.529 175.428 174.900 -0.001 0.000 1.067 145 G CA 0.562 45.658 45.100 -0.006 0.000 0.902 145 G HN 1.325 nan 8.290 nan 0.000 0.500 146 I N -3.047 117.518 120.570 -0.008 0.000 4.082 146 I HA 0.555 4.723 4.170 -0.003 0.000 0.337 146 I C 1.306 177.433 176.117 0.016 0.000 1.352 146 I CA 0.207 61.512 61.300 0.008 0.000 1.097 146 I CB 0.259 38.267 38.000 0.014 0.000 1.048 146 I HN 1.276 nan 8.210 nan 0.000 0.393 147 G N 1.487 110.277 108.800 -0.018 0.000 2.584 147 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.229 147 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.229 147 G C -1.031 173.840 174.900 -0.049 0.000 1.320 147 G CA -0.283 44.812 45.100 -0.009 0.000 0.891 147 G HN 0.379 nan 8.290 nan 0.000 0.573 148 W N 1.157 122.496 121.300 0.064 0.000 2.251 148 W HA 0.566 5.224 4.660 -0.003 0.000 0.329 148 W C 1.130 177.671 176.519 0.036 0.000 1.234 148 W CA 0.597 57.986 57.345 0.074 0.000 1.228 148 W CB 1.379 30.876 29.460 0.061 0.000 1.135 148 W HN 0.876 nan 8.180 nan 0.000 0.576 149 T N -2.646 112.087 114.554 0.297 0.000 2.930 149 T HA 0.314 4.662 4.350 -0.003 0.000 0.290 149 T C 0.951 175.755 174.700 0.173 0.000 1.052 149 T CA -0.211 61.997 62.100 0.180 0.000 1.017 149 T CB 1.374 70.314 68.868 0.121 0.000 1.137 149 T HN 0.502 nan 8.240 nan 0.000 0.511 150 T N -1.979 112.635 114.554 0.100 0.000 2.962 150 T HA -0.075 4.274 4.350 -0.003 0.000 0.270 150 T C 1.353 176.103 174.700 0.083 0.000 1.088 150 T CA 1.071 63.211 62.100 0.067 0.000 1.127 150 T CB -0.495 68.392 68.868 0.032 0.000 0.883 150 T HN 0.631 nan 8.240 nan 0.000 0.493 151 D N 1.610 122.073 120.400 0.106 0.000 2.117 151 D HA -0.100 4.538 4.640 -0.003 0.000 0.198 151 D C 1.699 178.104 176.300 0.175 0.000 0.982 151 D CA 0.988 55.056 54.000 0.115 0.000 0.828 151 D CB -0.234 40.631 40.800 0.109 0.000 0.967 151 D HN 0.301 nan 8.370 nan 0.000 0.464 152 D N 0.132 120.679 120.400 0.244 0.000 2.097 152 D HA -0.108 4.531 4.640 -0.003 0.000 0.197 152 D C 2.220 178.577 176.300 0.095 0.000 0.984 152 D CA 0.251 54.443 54.000 0.320 0.000 0.826 152 D CB -0.185 40.954 40.800 0.565 0.000 0.973 152 D HN 0.194 nan 8.370 nan 0.000 0.460 153 L N 0.789 122.078 121.223 0.108 0.000 2.046 153 L HA -0.176 4.162 4.340 -0.003 0.000 0.208 153 L C 2.074 178.933 176.870 -0.018 0.000 1.077 153 L CA 1.522 56.364 54.840 0.004 0.000 0.747 153 L CB -0.983 41.054 42.059 -0.037 0.000 0.896 153 L HN 0.053 nan 8.230 nan 0.000 0.432 154 D N -0.266 120.145 120.400 0.019 0.000 2.117 154 D HA -0.124 4.514 4.640 -0.003 0.000 0.197 154 D C 1.185 177.509 176.300 0.040 0.000 0.987 154 D CA 0.965 54.978 54.000 0.021 0.000 0.829 154 D CB 0.296 41.114 40.800 0.031 0.000 0.961 154 D HN 0.179 nan 8.370 nan 0.000 0.460 158 Q N 1.114 120.939 119.800 0.042 0.000 2.119 158 Q HA 0.024 4.362 4.340 -0.003 0.000 0.201 158 Q C 1.951 177.994 176.000 0.071 0.000 0.972 158 Q CA 1.302 57.140 55.803 0.059 0.000 0.847 158 Q CB 0.142 28.929 28.738 0.083 0.000 0.903 158 Q HN 0.279 nan 8.270 nan 0.000 0.433 159 L N -0.087 121.193 121.223 0.095 0.000 2.017 159 L HA -0.190 4.149 4.340 -0.003 0.000 0.208 159 L C 2.645 179.545 176.870 0.051 0.000 1.073 159 L CA 1.022 55.918 54.840 0.094 0.000 0.745 159 L CB -0.521 41.605 42.059 0.112 0.000 0.894 159 L HN 0.191 nan 8.230 nan 0.000 0.432 160 S N -0.238 115.481 115.700 0.031 0.000 2.374 160 S HA -0.240 4.229 4.470 -0.003 0.000 0.227 160 S C 2.067 176.682 174.600 0.026 0.000 1.037 160 S CA 1.414 59.628 58.200 0.024 0.000 1.024 160 S CB -0.150 63.065 63.200 0.025 0.000 0.861 160 S HN 0.454 nan 8.310 nan 0.000 0.456 161 A N 0.731 123.567 122.820 0.026 0.000 2.067 161 A HA 0.170 4.488 4.320 -0.003 0.000 0.219 161 A C 1.982 179.578 177.584 0.020 0.000 1.158 161 A CA 0.937 52.986 52.037 0.021 0.000 0.661 161 A CB -0.518 18.492 19.000 0.017 0.000 0.801 161 A HN 0.595 nan 8.150 nan 0.000 0.452 162 L N -1.437 119.801 121.223 0.025 0.000 2.552 162 L HA 0.168 4.506 4.340 -0.003 0.000 0.227 162 L C 1.592 178.475 176.870 0.022 0.000 1.146 162 L CA 0.612 55.464 54.840 0.021 0.000 0.858 162 L CB -0.185 41.887 42.059 0.023 0.000 0.969 162 L HN 0.561 nan 8.230 nan 0.000 0.451 163 G N 0.607 109.420 108.800 0.022 0.000 2.134 163 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.209 163 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.209 163 G C 0.065 174.973 174.900 0.013 0.000 0.993 163 G CA -0.524 44.586 45.100 0.017 0.000 0.669 163 G HN 0.222 nan 8.290 nan 0.000 0.519 164 I N 1.199 121.781 120.570 0.020 0.000 2.365 164 I HA 0.289 4.457 4.170 -0.003 0.000 0.291 164 I C 0.439 176.541 176.117 -0.026 0.000 1.004 164 I CA -0.424 60.882 61.300 0.009 0.000 1.311 164 I CB 1.069 39.099 38.000 0.051 0.000 1.401 164 I HN 0.102 nan 8.210 nan 0.000 0.491 165 E N 7.057 127.216 120.200 -0.068 0.000 2.130 165 E HA 0.366 4.714 4.350 -0.003 0.000 0.284 165 E C -0.876 175.634 176.600 -0.151 0.000 1.018 165 E CA -0.464 55.873 56.400 -0.105 0.000 0.817 165 E CB 1.245 30.870 29.700 -0.124 0.000 1.078 165 E HN 0.435 nan 8.360 nan 0.000 0.396 166 L N 2.022 123.147 121.223 -0.162 0.000 2.375 166 L HA 0.255 4.593 4.340 -0.003 0.000 0.271 166 L C 0.271 176.967 176.870 -0.291 0.000 1.107 166 L CA -0.371 54.352 54.840 -0.194 0.000 0.806 166 L CB 1.171 43.122 42.059 -0.179 0.000 1.146 166 L HN 0.410 nan 8.230 nan 0.000 0.447 167 S N 3.245 118.788 115.700 -0.263 0.000 2.433 167 S HA 0.594 5.063 4.470 -0.003 0.000 0.310 167 S C -0.306 174.115 174.600 -0.299 0.000 1.097 167 S CA -0.470 57.552 58.200 -0.297 0.000 1.103 167 S CB 0.930 64.017 63.200 -0.188 0.000 0.992 167 S HN 0.311 nan 8.310 nan 0.000 0.469 168 I N 2.613 122.934 120.570 -0.414 0.000 2.404 168 I HA 0.536 4.704 4.170 -0.003 0.000 0.293 168 I C 0.261 176.323 176.117 -0.091 0.000 0.992 168 I CA -0.214 60.890 61.300 -0.325 0.000 1.149 168 I CB 2.029 39.597 38.000 -0.719 0.000 1.315 168 I HN 0.462 nan 8.210 nan 0.000 0.446 169 T N 3.402 117.986 114.554 0.049 0.000 2.853 169 T HA 0.736 5.084 4.350 -0.003 0.000 0.311 169 T C -0.732 174.106 174.700 0.230 0.000 1.307 169 T CA -0.183 61.978 62.100 0.102 0.000 1.019 169 T CB 1.809 70.637 68.868 -0.067 0.000 1.264 169 T HN 1.029 nan 8.240 nan 0.000 0.497 170 G N 0.888 109.813 108.800 0.208 0.000 2.403 170 G HA2 0.430 4.388 3.960 -0.003 0.000 0.393 170 G HA3 0.430 4.388 3.960 -0.003 0.000 0.393 170 G C 0.786 175.763 174.900 0.129 0.000 1.106 170 G CA 0.415 45.583 45.100 0.113 0.000 1.305 170 G HN 1.955 nan 8.290 nan 0.000 0.628 171 G N 0.280 109.160 108.800 0.134 0.000 2.273 171 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.280 171 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.280 171 G C 0.562 175.615 174.900 0.254 0.000 1.047 171 G CA 0.260 45.448 45.100 0.147 0.000 0.869 171 G HN 1.400 nan 8.290 nan 0.000 0.502 172 I N 0.479 121.220 120.570 0.286 0.000 2.668 172 I HA 0.269 4.438 4.170 -0.003 0.000 0.285 172 I C 1.146 177.370 176.117 0.178 0.000 1.168 172 I CA 0.173 61.646 61.300 0.288 0.000 1.424 172 I CB 0.394 38.534 38.000 0.233 0.000 1.377 172 I HN 0.381 nan 8.210 nan 0.000 0.560 173 V N 5.589 125.605 119.914 0.171 0.000 3.078 173 V HA 0.489 4.607 4.120 -0.003 0.000 0.311 173 V C -2.379 173.763 176.094 0.080 0.000 1.138 173 V CA -1.679 60.688 62.300 0.113 0.000 1.007 173 V CB 1.676 33.575 31.823 0.126 0.000 1.045 173 V HN 0.343 nan 8.190 nan 0.000 0.432 174 P HA -0.135 nan 4.420 nan 0.000 0.216 174 P C 1.444 178.806 177.300 0.103 0.000 1.150 174 P CA 1.844 64.974 63.100 0.049 0.000 0.837 174 P CB 0.116 31.842 31.700 0.043 0.000 0.786 175 E N -0.459 119.811 120.200 0.117 0.000 2.338 175 E HA -0.178 4.170 4.350 -0.003 0.000 0.197 175 E C 0.495 177.246 176.600 0.252 0.000 1.007 175 E CA 1.188 57.681 56.400 0.153 0.000 0.849 175 E CB -0.862 28.907 29.700 0.116 0.000 0.774 175 E HN 0.249 nan 8.360 nan 0.000 0.506 176 D N 0.358 120.877 120.400 0.199 0.000 2.360 176 D HA 0.097 4.736 4.640 -0.003 0.000 0.210 176 D C 1.689 177.966 176.300 -0.039 0.000 1.047 176 D CA -0.102 53.964 54.000 0.111 0.000 0.854 176 D CB 0.183 41.090 40.800 0.179 0.000 0.936 176 D HN 0.132 nan 8.370 nan 0.000 0.514 177 I N 0.963 121.592 120.570 0.098 0.000 2.361 177 I HA -0.245 3.924 4.170 -0.003 0.000 0.251 177 I C 2.244 178.354 176.117 -0.011 0.000 1.133 177 I CA 0.937 62.305 61.300 0.115 0.000 1.413 177 I CB -1.159 36.894 38.000 0.089 0.000 1.073 177 I HN 0.200 nan 8.210 nan 0.000 0.424 178 Y N 1.161 121.291 120.300 -0.283 0.000 2.298 178 Y HA -0.183 4.365 4.550 -0.003 0.000 0.287 178 Y C 2.260 177.714 175.900 -0.743 0.000 1.164 178 Y CA 1.147 58.723 58.100 -0.874 0.000 1.229 178 Y CB -1.246 36.900 38.460 -0.524 0.000 0.977 178 Y HN 0.036 nan 8.280 nan 0.000 0.538 179 L N -0.859 119.474 121.223 -1.482 0.000 2.187 179 L HA -0.179 4.159 4.340 -0.003 0.000 0.213 179 L C 1.193 177.378 176.870 -1.142 0.000 1.100 179 L CA 1.253 55.179 54.840 -1.523 0.000 0.765 179 L CB -0.524 40.465 42.059 -1.783 0.000 0.904 179 L HN 0.263 nan 8.230 nan 0.000 0.437 180 F N -0.789 118.951 119.950 -0.349 0.000 2.664 180 F HA 0.161 4.686 4.527 -0.002 0.000 0.303 180 F C 1.239 176.975 175.800 -0.107 0.000 1.092 180 F CA -0.881 57.056 58.000 -0.104 0.000 1.305 180 F CB -0.497 38.619 39.000 0.193 0.000 1.054 180 F HN 0.002 nan 8.300 nan 0.000 0.565 181 E N 0.696 120.676 120.200 -0.367 0.000 2.502 181 E HA 0.225 4.573 4.350 -0.003 0.000 0.261 181 E C 1.436 177.854 176.600 -0.303 0.000 0.974 181 E CA 1.048 57.109 56.400 -0.565 0.000 0.936 181 E CB 0.215 29.569 29.700 -0.577 0.000 0.926 181 E HN 0.529 nan 8.360 nan 0.000 0.459 182 G N 3.911 112.524 108.800 -0.311 0.000 2.199 182 G HA2 -0.277 3.682 3.960 -0.003 0.000 0.254 182 G HA3 -0.277 3.682 3.960 -0.003 0.000 0.254 182 G C 0.244 175.156 174.900 0.020 0.000 0.982 182 G CA 0.218 45.246 45.100 -0.119 0.000 0.632 182 G HN 0.547 nan 8.290 nan 0.000 0.529 183 I N 1.302 121.952 120.570 0.132 0.000 2.353 183 I HA 0.276 4.445 4.170 -0.003 0.000 0.293 183 I C 0.606 176.901 176.117 0.298 0.000 0.992 183 I CA -0.681 60.721 61.300 0.171 0.000 1.268 183 I CB 1.309 39.402 38.000 0.155 0.000 1.387 183 I HN -0.064 nan 8.210 nan 0.000 0.478 184 K N 4.902 125.399 120.400 0.162 0.000 2.402 184 K HA 0.202 4.520 4.320 -0.003 0.000 0.285 184 K C -0.598 176.010 176.600 0.012 0.000 1.054 184 K CA 0.259 56.625 56.287 0.133 0.000 1.001 184 K CB 0.279 32.812 32.500 0.056 0.000 0.946 184 K HN 0.523 nan 8.250 nan 0.000 0.473 185 T N 2.983 117.488 114.554 -0.081 0.000 2.881 185 T HA 0.131 4.479 4.350 -0.003 0.000 0.291 185 T C 0.564 175.026 174.700 -0.396 0.000 0.990 185 T CA -0.785 61.095 62.100 -0.366 0.000 0.976 185 T CB 1.722 70.187 68.868 -0.672 0.000 0.970 185 T HN 0.398 nan 8.240 nan 0.000 0.438 186 K N 2.480 122.684 120.400 -0.327 0.000 2.067 186 K HA 0.124 4.443 4.320 -0.003 0.000 0.203 186 K C 0.976 177.449 176.600 -0.212 0.000 1.048 186 K CA 0.964 57.116 56.287 -0.225 0.000 0.954 186 K CB 0.250 32.629 32.500 -0.202 0.000 0.737 186 K HN 0.778 nan 8.250 nan 0.000 0.444 187 T N -2.877 111.494 114.554 -0.304 0.000 2.868 187 T HA 0.534 4.882 4.350 -0.003 0.000 0.306 187 T C -0.864 173.543 174.700 -0.487 0.000 1.224 187 T CA -0.925 61.035 62.100 -0.234 0.000 1.012 187 T CB 0.793 69.649 68.868 -0.020 0.000 1.221 187 T HN -0.092 nan 8.240 nan 0.000 0.499 188 F N 0.842 120.705 119.950 -0.145 0.000 2.443 188 F HA 0.701 5.227 4.527 -0.003 0.000 0.335 188 F C 0.136 175.901 175.800 -0.059 0.000 1.104 188 F CA -1.092 56.828 58.000 -0.134 0.000 1.013 188 F CB 1.606 40.530 39.000 -0.126 0.000 1.136 188 F HN 0.449 nan 8.300 nan 0.000 0.470 189 I N 2.924 123.566 120.570 0.119 0.000 2.433 189 I HA 0.771 4.940 4.170 -0.003 0.000 0.292 189 I C -0.335 175.845 176.117 0.105 0.000 1.001 189 I CA -0.592 60.756 61.300 0.080 0.000 1.119 189 I CB 1.682 39.696 38.000 0.024 0.000 1.289 189 I HN 0.692 nan 8.210 nan 0.000 0.438 190 A N 3.665 126.541 122.820 0.093 0.000 2.564 190 A HA 0.925 5.243 4.320 -0.003 0.000 0.288 190 A C -0.103 177.523 177.584 0.070 0.000 1.164 190 A CA -0.073 52.019 52.037 0.092 0.000 0.712 190 A CB 1.388 20.450 19.000 0.102 0.000 1.303 190 A HN 0.773 nan 8.150 nan 0.000 0.418 191 G N -0.599 108.241 108.800 0.068 0.000 2.560 191 G HA2 0.278 4.237 3.960 -0.003 0.000 0.212 191 G HA3 0.278 4.237 3.960 -0.003 0.000 0.212 191 G C 0.890 175.820 174.900 0.051 0.000 2.038 191 G CA 0.143 45.274 45.100 0.051 0.000 0.728 191 G HN 0.626 nan 8.290 nan 0.000 0.784 192 R N 0.644 121.174 120.500 0.051 0.000 2.115 192 R HA 0.117 4.456 4.340 -0.003 0.000 0.230 192 R C 2.756 179.091 176.300 0.059 0.000 1.111 192 R CA 1.087 57.217 56.100 0.049 0.000 0.976 192 R CB -0.306 30.020 30.300 0.043 0.000 0.870 192 R HN 0.345 nan 8.270 nan 0.000 0.445 193 A N 0.846 123.705 122.820 0.065 0.000 2.032 193 A HA -0.135 4.183 4.320 -0.003 0.000 0.221 193 A C 1.904 179.537 177.584 0.082 0.000 1.165 193 A CA 1.246 53.324 52.037 0.068 0.000 0.645 193 A CB -0.340 18.703 19.000 0.072 0.000 0.807 193 A HN 0.234 nan 8.150 nan 0.000 0.453 194 L N -1.746 119.539 121.223 0.103 0.000 2.585 194 L HA 0.264 4.602 4.340 -0.003 0.000 0.226 194 L C 1.400 178.397 176.870 0.212 0.000 1.113 194 L CA 0.127 55.070 54.840 0.170 0.000 0.876 194 L CB -0.156 42.001 42.059 0.162 0.000 1.072 194 L HN 0.436 nan 8.230 nan 0.000 0.468 195 A N -0.630 122.266 122.820 0.127 0.000 2.420 195 A HA 0.761 5.079 4.320 -0.003 0.000 0.291 195 A C 0.867 178.512 177.584 0.101 0.000 1.228 195 A CA 0.253 52.358 52.037 0.113 0.000 0.933 195 A CB -0.125 18.909 19.000 0.058 0.000 1.428 195 A HN 0.252 nan 8.150 nan 0.000 0.493 196 G N -1.572 107.275 108.800 0.079 0.000 2.574 196 G HA2 0.115 4.074 3.960 -0.003 0.000 0.282 196 G HA3 0.115 4.074 3.960 -0.003 0.000 0.282 196 G C 1.172 176.109 174.900 0.061 0.000 1.257 196 G CA 1.418 46.554 45.100 0.060 0.000 0.956 196 G HN 2.047 nan 8.290 nan 0.000 0.560 197 A N -1.306 121.537 122.820 0.039 0.000 1.898 197 A HA 0.227 4.545 4.320 -0.003 0.000 0.214 197 A C 1.972 179.563 177.584 0.011 0.000 1.183 197 A CA 2.136 54.189 52.037 0.026 0.000 0.622 197 A CB -0.226 18.786 19.000 0.019 0.000 0.824 197 A HN 0.694 nan 8.150 nan 0.000 0.444 198 E N -0.430 119.776 120.200 0.010 0.000 2.481 198 E HA 0.098 4.446 4.350 -0.003 0.000 0.198 198 E C 1.717 178.298 176.600 -0.032 0.000 1.027 198 E CA 0.389 56.782 56.400 -0.012 0.000 0.900 198 E CB 0.138 29.838 29.700 0.001 0.000 0.993 198 E HN 0.548 nan 8.360 nan 0.000 0.482 199 G N 1.874 110.671 108.800 -0.004 0.000 2.421 199 G HA2 -0.336 3.622 3.960 -0.003 0.000 0.216 199 G HA3 -0.336 3.622 3.960 -0.003 0.000 0.216 199 G C 1.505 176.261 174.900 -0.240 0.000 1.171 199 G CA 0.599 45.712 45.100 0.022 0.000 0.775 199 G HN 0.200 nan 8.290 nan 0.000 0.543 200 Q N -0.348 119.165 119.800 -0.477 0.000 2.096 200 Q HA -0.203 4.136 4.340 -0.003 0.000 0.204 200 Q C 2.548 178.259 176.000 -0.483 0.000 0.982 200 Q CA 1.891 57.116 55.803 -0.962 0.000 0.850 200 Q CB -0.184 28.196 28.738 -0.596 0.000 0.901 200 Q HN 0.705 nan 8.270 nan 0.000 0.422 201 Q N -0.876 118.777 119.800 -0.246 0.000 2.123 201 Q HA -0.122 4.217 4.340 -0.003 0.000 0.199 201 Q C 1.741 177.677 176.000 -0.106 0.000 0.966 201 Q CA 1.717 57.436 55.803 -0.140 0.000 0.845 201 Q CB 0.084 28.772 28.738 -0.082 0.000 0.907 201 Q HN 0.330 nan 8.270 nan 0.000 0.439 202 T N 0.741 115.239 114.554 -0.092 0.000 2.708 202 T HA -0.141 4.208 4.350 -0.003 0.000 0.266 202 T C 1.812 176.491 174.700 -0.036 0.000 1.037 202 T CA 1.318 63.394 62.100 -0.040 0.000 1.146 202 T CB -0.456 68.409 68.868 -0.005 0.000 0.865 202 T HN 0.490 nan 8.240 nan 0.000 0.435 203 A N 1.528 124.306 122.820 -0.070 0.000 1.908 203 A HA 0.036 4.354 4.320 -0.003 0.000 0.218 203 A C 2.644 180.214 177.584 -0.025 0.000 1.181 203 A CA 2.051 54.079 52.037 -0.015 0.000 0.627 203 A CB -1.173 17.841 19.000 0.024 0.000 0.818 203 A HN 0.524 nan 8.150 nan 0.000 0.445 204 A N -0.180 122.592 122.820 -0.079 0.000 1.883 204 A HA 0.111 4.430 4.320 -0.003 0.000 0.217 204 A C 2.547 180.122 177.584 -0.015 0.000 1.186 204 A CA 2.377 54.387 52.037 -0.045 0.000 0.624 204 A CB -1.127 17.833 19.000 -0.066 0.000 0.822 204 A HN 1.133 nan 8.150 nan 0.000 0.444 205 A N -0.462 122.348 122.820 -0.017 0.000 1.902 205 A HA -0.023 4.296 4.320 -0.003 0.000 0.217 205 A C 2.201 179.794 177.584 0.016 0.000 1.181 205 A CA 1.467 53.505 52.037 0.002 0.000 0.623 205 A CB -0.614 18.388 19.000 0.003 0.000 0.818 205 A HN 0.472 nan 8.150 nan 0.000 0.443 206 L N -1.275 119.952 121.223 0.007 0.000 2.012 206 L HA -0.193 4.146 4.340 -0.003 0.000 0.210 206 L C 2.890 179.773 176.870 0.023 0.000 1.073 206 L CA 1.594 56.430 54.840 -0.006 0.000 0.748 206 L CB -0.443 41.609 42.059 -0.013 0.000 0.891 206 L HN 0.380 nan 8.230 nan 0.000 0.431 207 R N -0.084 120.438 120.500 0.036 0.000 2.096 207 R HA -0.168 4.170 4.340 -0.003 0.000 0.235 207 R C 2.149 178.486 176.300 0.062 0.000 1.127 207 R CA 1.382 57.515 56.100 0.055 0.000 0.968 207 R CB -0.038 30.292 30.300 0.050 0.000 0.861 207 R HN 0.460 nan 8.270 nan 0.000 0.440 208 E N -0.324 119.902 120.200 0.043 0.000 2.072 208 E HA -0.171 4.178 4.350 -0.003 0.000 0.190 208 E C 2.126 178.755 176.600 0.048 0.000 0.982 208 E CA 0.723 57.143 56.400 0.033 0.000 0.803 208 E CB 0.129 29.837 29.700 0.013 0.000 0.755 208 E HN 0.211 nan 8.360 nan 0.000 0.453 209 Q N 0.410 120.261 119.800 0.086 0.000 2.084 209 Q HA -0.127 4.212 4.340 -0.003 0.000 0.202 209 Q C 2.284 178.474 176.000 0.316 0.000 0.978 209 Q CA 1.062 56.971 55.803 0.176 0.000 0.844 209 Q CB -0.203 28.662 28.738 0.211 0.000 0.898 209 Q HN 0.401 nan 8.270 nan 0.000 0.426 210 I N 1.224 121.965 120.570 0.284 0.000 2.163 210 I HA -0.277 3.892 4.170 -0.003 0.000 0.243 210 I C 1.553 177.929 176.117 0.432 0.000 1.085 210 I CA 1.243 62.809 61.300 0.443 0.000 1.347 210 I CB -0.267 37.864 38.000 0.218 0.000 1.044 210 I HN 0.079 nan 8.210 nan 0.000 0.408 211 D N 0.272 120.798 120.400 0.209 0.000 2.218 211 D HA -0.190 4.448 4.640 -0.003 0.000 0.204 211 D C 2.165 178.482 176.300 0.027 0.000 0.976 211 D CA 0.867 54.943 54.000 0.126 0.000 0.853 211 D CB -0.276 40.559 40.800 0.059 0.000 0.939 211 D HN 0.305 nan 8.370 nan 0.000 0.481 212 R N -0.636 119.805 120.500 -0.099 0.000 2.153 212 R HA -0.053 4.286 4.340 -0.003 0.000 0.218 212 R C 1.032 176.943 176.300 -0.648 0.000 1.072 212 R CA 0.893 56.724 56.100 -0.449 0.000 0.990 212 R CB 0.027 29.949 30.300 -0.631 0.000 0.889 212 R HN 0.105 nan 8.270 nan 0.000 0.452 213 F N -1.844 118.147 119.950 0.068 0.000 2.746 213 F HA 0.346 4.871 4.527 -0.003 0.000 0.313 213 F C 0.272 175.827 175.800 -0.408 0.000 1.095 213 F CA -0.449 57.414 58.000 -0.229 0.000 1.224 213 F CB 0.484 39.202 39.000 -0.469 0.000 1.060 213 F HN -0.050 nan 8.300 nan 0.000 0.584 214 W N 0.151 121.568 121.300 0.194 0.000 2.936 214 W HA 0.537 5.196 4.660 -0.002 0.000 0.338 214 W C -2.034 174.532 176.519 0.078 0.000 1.121 214 W CA -1.773 55.653 57.345 0.134 0.000 1.209 214 W CB 0.836 30.384 29.460 0.146 0.000 1.420 214 W HN -0.359 nan 8.180 nan 0.000 0.516 215 P HA 0.000 nan 4.420 nan 0.000 0.216 215 P CA 0.000 63.245 63.100 0.242 0.000 0.800 215 P CB 0.000 31.802 31.700 0.169 0.000 0.726