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 2c3b_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSQVFFDVEY APVGTAETKV GRIVFNLFDK DVPKTAKNFR ELCKRPAGEG DATA SEQUENCE YRESTFHRII PNFMIQGGXX XXXXXXXXXX XXXXXXXXXX XXXXXDKKGI DATA SEQUENCE LSMAXXXXXX XXSQFFITTA VTSWLDGKHV VFGEVADEKS YSVVKEIEAL DATA SEQUENCE GSSSGSVRSN TRPKIVNCGE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.341 176.300 0.068 0.000 1.140 1 M CA 0.000 55.338 55.300 0.064 0.000 0.988 1 M CB 0.000 32.633 32.600 0.054 0.000 1.302 2 S N 1.551 117.296 115.700 0.076 0.000 2.603 2 S HA 0.499 4.969 4.470 0.000 0.000 0.268 2 S C -0.095 174.565 174.600 0.101 0.000 1.317 2 S CA -0.443 57.809 58.200 0.087 0.000 1.012 2 S CB 1.297 64.555 63.200 0.096 0.000 0.926 2 S HN 0.464 nan 8.310 nan 0.000 0.539 3 Q N 0.352 120.218 119.800 0.111 0.000 2.312 3 Q HA 0.555 4.895 4.340 0.000 0.000 0.236 3 Q C -0.707 175.408 176.000 0.191 0.000 0.965 3 Q CA -0.729 55.152 55.803 0.130 0.000 0.894 3 Q CB 1.186 29.991 28.738 0.113 0.000 1.225 3 Q HN 0.564 nan 8.270 nan 0.000 0.478 4 V N 1.942 121.997 119.914 0.235 0.000 2.815 4 V HA 0.613 4.733 4.120 0.000 0.000 0.314 4 V C -0.731 175.565 176.094 0.336 0.000 1.064 4 V CA -0.686 61.772 62.300 0.264 0.000 0.952 4 V CB 1.321 33.332 31.823 0.315 0.000 1.020 4 V HN 0.698 nan 8.190 nan 0.000 0.439 5 F N 1.307 121.373 119.950 0.193 0.000 2.599 5 F HA 0.882 5.409 4.527 -0.000 0.000 0.311 5 F C -1.781 174.203 175.800 0.306 0.000 1.076 5 F CA -1.313 56.768 58.000 0.135 0.000 0.937 5 F CB 1.537 40.588 39.000 0.085 0.000 1.282 5 F HN 0.220 nan 8.300 nan 0.000 0.460 6 F N 1.257 121.439 119.950 0.387 0.000 2.495 6 F HA 0.444 4.971 4.527 -0.000 0.000 0.327 6 F C -0.542 175.492 175.800 0.392 0.000 1.103 6 F CA -1.450 56.731 58.000 0.302 0.000 0.949 6 F CB 1.583 40.788 39.000 0.341 0.000 1.142 6 F HN 0.426 nan 8.300 nan 0.000 0.457 7 D N 2.609 123.331 120.400 0.536 0.000 2.280 7 D HA 0.470 5.110 4.640 0.000 0.000 0.236 7 D C -0.683 175.749 176.300 0.220 0.000 1.082 7 D CA -0.004 54.206 54.000 0.349 0.000 0.834 7 D CB 2.194 43.168 40.800 0.289 0.000 1.100 7 D HN 0.101 nan 8.370 nan 0.000 0.486 8 V N 2.216 122.265 119.914 0.225 0.000 2.495 8 V HA 0.279 4.399 4.120 0.000 0.000 0.298 8 V C 0.236 176.468 176.094 0.229 0.000 1.031 8 V CA -0.908 61.486 62.300 0.156 0.000 0.871 8 V CB 2.063 34.012 31.823 0.210 0.000 0.988 8 V HN 0.399 nan 8.190 nan 0.000 0.432 9 E N 4.363 124.628 120.200 0.109 0.000 2.174 9 E HA 0.611 4.961 4.350 0.000 0.000 0.282 9 E C -1.612 175.078 176.600 0.150 0.000 0.992 9 E CA -0.448 55.984 56.400 0.054 0.000 0.803 9 E CB 1.122 30.815 29.700 -0.013 0.000 1.090 9 E HN 0.711 nan 8.360 nan 0.000 0.396 10 Y N 0.938 121.224 120.300 -0.023 0.000 2.641 10 Y HA 0.625 5.175 4.550 0.000 0.000 0.333 10 Y C -1.697 174.201 175.900 -0.003 0.000 1.174 10 Y CA -1.410 56.682 58.100 -0.013 0.000 1.057 10 Y CB 0.555 39.020 38.460 0.008 0.000 1.322 10 Y HN 0.387 nan 8.280 nan 0.000 0.457 11 A N 3.238 126.102 122.820 0.073 0.000 2.260 11 A HA 0.771 5.091 4.320 0.000 0.000 0.314 11 A C -2.849 174.822 177.584 0.146 0.000 1.257 11 A CA -2.060 49.983 52.037 0.009 0.000 0.871 11 A CB 0.049 19.058 19.000 0.017 0.000 1.166 11 A HN 0.534 nan 8.150 nan 0.000 0.522 12 P HA 0.010 nan 4.420 nan 0.000 0.267 12 P C 0.348 177.713 177.300 0.109 0.000 1.201 12 P CA -0.020 63.190 63.100 0.183 0.000 0.775 12 P CB 0.480 32.250 31.700 0.116 0.000 0.854 13 V N 3.158 123.130 119.914 0.097 0.000 2.720 13 V HA 0.178 4.298 4.120 0.000 0.000 0.307 13 V C 1.481 177.602 176.094 0.044 0.000 1.071 13 V CA 2.066 64.402 62.300 0.060 0.000 1.199 13 V CB -0.544 31.306 31.823 0.046 0.000 0.900 13 V HN 0.990 nan 8.190 nan 0.000 0.494 14 G N 3.757 112.577 108.800 0.034 0.000 2.184 14 G HA2 -0.220 3.740 3.960 0.000 0.000 0.264 14 G HA3 -0.220 3.740 3.960 0.000 0.000 0.264 14 G C 0.309 175.221 174.900 0.020 0.000 0.975 14 G CA 0.830 45.944 45.100 0.024 0.000 0.642 14 G HN 1.848 nan 8.290 nan 0.000 0.536 15 T N -3.876 110.691 114.554 0.022 0.000 2.906 15 T HA 0.838 5.188 4.350 0.000 0.000 0.295 15 T C 0.940 175.645 174.700 0.009 0.000 1.061 15 T CA 0.270 62.377 62.100 0.012 0.000 1.000 15 T CB 1.967 70.839 68.868 0.007 0.000 1.103 15 T HN 1.323 nan 8.240 nan 0.000 0.486 16 A N 0.756 123.576 122.820 0.000 0.000 2.030 16 A HA 0.286 4.606 4.320 0.000 0.000 0.215 16 A C 0.950 178.525 177.584 -0.014 0.000 1.164 16 A CA 0.285 52.321 52.037 -0.003 0.000 0.697 16 A CB -0.543 18.454 19.000 -0.004 0.000 0.827 16 A HN 0.915 nan 8.150 nan 0.000 0.457 17 E N 1.727 121.913 120.200 -0.023 0.000 2.257 17 E HA 0.271 4.621 4.350 0.000 0.000 0.278 17 E C 0.077 176.637 176.600 -0.068 0.000 1.049 17 E CA 0.012 56.388 56.400 -0.040 0.000 0.876 17 E CB 0.471 30.148 29.700 -0.039 0.000 1.035 17 E HN 0.431 nan 8.360 nan 0.000 0.419 18 T N 2.146 116.655 114.554 -0.076 0.000 2.904 18 T HA 0.362 4.712 4.350 0.000 0.000 0.290 18 T C -0.064 174.534 174.700 -0.169 0.000 1.018 18 T CA -0.708 61.316 62.100 -0.125 0.000 1.075 18 T CB 1.120 69.933 68.868 -0.091 0.000 0.986 18 T HN 0.572 nan 8.240 nan 0.000 0.523 19 K N -0.212 120.012 120.400 -0.292 0.000 2.439 19 K HA 0.747 5.067 4.320 0.000 0.000 0.260 19 K C -1.816 174.596 176.600 -0.312 0.000 1.032 19 K CA -1.230 54.885 56.287 -0.286 0.000 0.882 19 K CB 1.861 34.158 32.500 -0.339 0.000 1.420 19 K HN 0.387 nan 8.250 nan 0.000 0.455 20 V N 0.688 120.495 119.914 -0.179 0.000 2.444 20 V HA 0.585 4.705 4.120 0.000 0.000 0.294 20 V C -0.233 175.856 176.094 -0.009 0.000 1.022 20 V CA -0.487 61.770 62.300 -0.070 0.000 0.850 20 V CB 1.483 33.299 31.823 -0.011 0.000 0.992 20 V HN 0.922 nan 8.190 nan 0.000 0.426 21 G N 3.509 112.389 108.800 0.133 0.000 2.452 21 G HA2 0.675 4.635 3.960 0.000 0.000 0.324 21 G HA3 0.675 4.635 3.960 0.000 0.000 0.324 21 G C -0.926 174.104 174.900 0.217 0.000 1.214 21 G CA -0.805 44.421 45.100 0.211 0.000 0.947 21 G HN 0.662 nan 8.290 nan 0.000 0.478 22 R N 1.755 122.339 120.500 0.139 0.000 2.407 22 R HA 0.609 4.949 4.340 0.000 0.000 0.303 22 R C -0.741 175.607 176.300 0.080 0.000 0.981 22 R CA -0.651 55.531 56.100 0.137 0.000 0.905 22 R CB 0.906 31.229 30.300 0.038 0.000 1.099 22 R HN 0.412 nan 8.270 nan 0.000 0.459 23 I N 4.965 125.580 120.570 0.075 0.000 2.382 23 I HA 0.278 4.448 4.170 0.000 0.000 0.286 23 I C -0.649 175.227 176.117 -0.402 0.000 1.002 23 I CA -1.048 60.134 61.300 -0.196 0.000 1.135 23 I CB 1.957 39.814 38.000 -0.239 0.000 1.288 23 I HN 0.300 nan 8.210 nan 0.000 0.448 24 V N 6.624 126.291 119.914 -0.412 0.000 2.472 24 V HA 0.477 4.597 4.120 0.000 0.000 0.290 24 V C -0.466 175.300 176.094 -0.547 0.000 1.037 24 V CA -0.456 61.663 62.300 -0.302 0.000 0.908 24 V CB 1.463 33.229 31.823 -0.095 0.000 0.985 24 V HN 0.375 nan 8.190 nan 0.000 0.454 25 F N 2.085 121.997 119.950 -0.063 0.000 2.563 25 F HA 0.538 5.065 4.527 -0.000 0.000 0.316 25 F C 0.313 176.031 175.800 -0.137 0.000 1.076 25 F CA -0.913 56.992 58.000 -0.157 0.000 0.921 25 F CB 1.621 40.454 39.000 -0.278 0.000 1.209 25 F HN 0.339 nan 8.300 nan 0.000 0.462 26 N N 3.045 121.739 118.700 -0.009 0.000 2.421 26 N HA 0.487 5.227 4.740 0.000 0.000 0.285 26 N C -0.998 174.310 175.510 -0.337 0.000 1.027 26 N CA -0.370 52.626 53.050 -0.090 0.000 0.918 26 N CB 1.766 40.223 38.487 -0.050 0.000 1.152 26 N HN 0.458 nan 8.380 nan 0.000 0.485 27 L N 1.560 122.635 121.223 -0.248 0.000 2.334 27 L HA 0.466 4.806 4.340 0.000 0.000 0.275 27 L C -0.108 176.639 176.870 -0.205 0.000 1.036 27 L CA -0.767 53.870 54.840 -0.338 0.000 0.807 27 L CB 0.722 42.747 42.059 -0.057 0.000 1.231 27 L HN 0.367 nan 8.230 nan 0.000 0.438 28 F N 0.556 120.522 119.950 0.026 0.000 2.759 28 F HA 0.171 4.698 4.527 0.000 0.000 0.322 28 F C 1.079 176.905 175.800 0.043 0.000 1.199 28 F CA -1.046 56.968 58.000 0.023 0.000 1.272 28 F CB -0.905 38.096 39.000 0.000 0.000 1.467 28 F HN 0.476 nan 8.300 nan 0.000 0.561 29 D N 0.138 120.647 120.400 0.181 0.000 2.221 29 D HA -0.170 4.470 4.640 0.000 0.000 0.204 29 D C 1.942 178.302 176.300 0.099 0.000 0.982 29 D CA 1.305 55.378 54.000 0.122 0.000 0.857 29 D CB 0.144 41.000 40.800 0.094 0.000 0.934 29 D HN 0.337 nan 8.370 nan 0.000 0.475 30 K N 0.195 120.658 120.400 0.104 0.000 2.116 30 K HA -0.070 4.250 4.320 0.000 0.000 0.203 30 K C 1.199 177.829 176.600 0.050 0.000 1.052 30 K CA 0.848 57.173 56.287 0.064 0.000 0.952 30 K CB 0.131 32.661 32.500 0.051 0.000 0.729 30 K HN 0.114 nan 8.250 nan 0.000 0.446 31 D N 0.482 120.923 120.400 0.068 0.000 2.097 31 D HA -0.094 4.546 4.640 0.000 0.000 0.197 31 D C 0.827 177.151 176.300 0.039 0.000 0.984 31 D CA 1.169 55.191 54.000 0.035 0.000 0.826 31 D CB 0.276 41.096 40.800 0.033 0.000 0.973 31 D HN 0.088 nan 8.370 nan 0.000 0.460 32 V N -1.784 118.174 119.914 0.074 0.000 2.462 32 V HA 0.284 4.404 4.120 0.000 0.000 0.257 32 V C -2.193 173.925 176.094 0.040 0.000 0.944 32 V CA -1.228 61.100 62.300 0.046 0.000 0.903 32 V CB 1.593 33.449 31.823 0.055 0.000 1.128 32 V HN -0.166 nan 8.190 nan 0.000 0.486 33 P HA -0.144 nan 4.420 nan 0.000 0.215 33 P C 1.391 178.693 177.300 0.004 0.000 1.153 33 P CA 1.659 64.774 63.100 0.026 0.000 0.853 33 P CB 0.422 32.134 31.700 0.021 0.000 0.788 34 K N -0.725 119.667 120.400 -0.015 0.000 2.097 34 K HA -0.049 4.271 4.320 0.000 0.000 0.205 34 K C 2.240 178.800 176.600 -0.067 0.000 1.050 34 K CA 1.647 57.914 56.287 -0.033 0.000 0.938 34 K CB -0.796 31.684 32.500 -0.034 0.000 0.718 34 K HN 0.144 nan 8.250 nan 0.000 0.442 35 T N 1.160 115.653 114.554 -0.102 0.000 2.737 35 T HA -0.102 4.248 4.350 0.000 0.000 0.265 35 T C 2.067 176.586 174.700 -0.302 0.000 1.038 35 T CA 1.339 63.299 62.100 -0.232 0.000 1.144 35 T CB -0.225 68.486 68.868 -0.262 0.000 0.866 35 T HN 0.315 nan 8.240 nan 0.000 0.434 36 A N 1.564 124.305 122.820 -0.133 0.000 1.933 36 A HA -0.104 4.216 4.320 0.000 0.000 0.218 36 A C 2.213 179.836 177.584 0.064 0.000 1.175 36 A CA 1.932 53.978 52.037 0.015 0.000 0.628 36 A CB -0.523 18.547 19.000 0.116 0.000 0.814 36 A HN 0.488 nan 8.150 nan 0.000 0.444 37 K N -0.215 120.199 120.400 0.023 0.000 2.026 37 K HA -0.234 4.086 4.320 0.000 0.000 0.208 37 K C 2.015 178.624 176.600 0.014 0.000 1.048 37 K CA 1.740 58.043 56.287 0.026 0.000 0.929 37 K CB -0.273 32.230 32.500 0.006 0.000 0.713 37 K HN 0.466 nan 8.250 nan 0.000 0.439 38 N N 0.095 118.783 118.700 -0.020 0.000 2.069 38 N HA -0.225 4.515 4.740 0.000 0.000 0.191 38 N C 1.624 177.141 175.510 0.011 0.000 1.031 38 N CA 1.621 54.651 53.050 -0.034 0.000 0.852 38 N CB -0.352 38.096 38.487 -0.064 0.000 1.018 38 N HN 0.253 nan 8.380 nan 0.000 0.423 39 F N 1.234 121.124 119.950 -0.101 0.000 2.095 39 F HA -0.062 4.465 4.527 0.000 0.000 0.298 39 F C 2.250 178.121 175.800 0.118 0.000 1.104 39 F CA 1.480 59.523 58.000 0.072 0.000 1.232 39 F CB -0.237 38.804 39.000 0.068 0.000 0.987 39 F HN 0.017 nan 8.300 nan 0.000 0.475 40 R N 0.253 120.864 120.500 0.185 0.000 2.091 40 R HA -0.170 4.170 4.340 0.000 0.000 0.238 40 R C 2.132 178.404 176.300 -0.046 0.000 1.136 40 R CA 1.897 58.037 56.100 0.067 0.000 0.959 40 R CB -0.594 29.769 30.300 0.105 0.000 0.856 40 R HN 0.435 nan 8.270 nan 0.000 0.437 41 E N 0.755 120.921 120.200 -0.057 0.000 2.051 41 E HA -0.172 4.178 4.350 0.000 0.000 0.192 41 E C 2.068 178.555 176.600 -0.187 0.000 0.991 41 E CA 1.052 57.394 56.400 -0.097 0.000 0.799 41 E CB -0.123 29.530 29.700 -0.078 0.000 0.748 41 E HN 0.285 nan 8.360 nan 0.000 0.449 42 L N 0.447 121.487 121.223 -0.306 0.000 2.131 42 L HA -0.202 4.138 4.340 0.000 0.000 0.210 42 L C 2.530 179.044 176.870 -0.594 0.000 1.092 42 L CA 0.522 55.011 54.840 -0.584 0.000 0.759 42 L CB -0.312 41.120 42.059 -1.045 0.000 0.903 42 L HN 0.327 nan 8.230 nan 0.000 0.435 43 C N -0.026 119.050 119.300 -0.373 0.000 2.425 43 C HA -0.149 4.311 4.460 0.000 0.000 0.277 43 C C 2.641 177.556 174.990 -0.126 0.000 1.280 43 C CA 0.867 59.800 59.018 -0.141 0.000 1.744 43 C CB -0.622 27.046 27.740 -0.120 0.000 1.989 43 C HN 0.419 nan 8.230 nan 0.000 0.491 44 K N -0.206 120.116 120.400 -0.129 0.000 2.400 44 K HA 0.077 4.397 4.320 0.000 0.000 0.194 44 K C 0.801 177.349 176.600 -0.087 0.000 1.033 44 K CA 0.195 56.431 56.287 -0.086 0.000 1.021 44 K CB 0.104 32.568 32.500 -0.059 0.000 0.808 44 K HN 0.512 nan 8.250 nan 0.000 0.505 45 R N 1.669 122.094 120.500 -0.124 0.000 2.641 45 R HA 0.121 4.461 4.340 0.000 0.000 0.269 45 R C -2.401 173.848 176.300 -0.085 0.000 1.074 45 R CA -1.693 54.342 56.100 -0.107 0.000 1.133 45 R CB -0.271 29.946 30.300 -0.138 0.000 1.029 45 R HN -0.094 nan 8.270 nan 0.000 0.488 46 P HA -0.029 nan 4.420 nan 0.000 0.270 46 P C -0.777 176.492 177.300 -0.051 0.000 1.223 46 P CA -0.003 63.069 63.100 -0.047 0.000 0.785 46 P CB 0.445 32.123 31.700 -0.037 0.000 0.923 47 A N 1.827 124.623 122.820 -0.039 0.000 2.565 47 A HA 0.376 4.696 4.320 0.000 0.000 0.237 47 A C 1.556 179.120 177.584 -0.034 0.000 1.053 47 A CA 0.985 53.000 52.037 -0.037 0.000 0.755 47 A CB -1.452 17.531 19.000 -0.029 0.000 0.980 47 A HN 0.885 nan 8.150 nan 0.000 0.506 48 G N 1.458 110.239 108.800 -0.032 0.000 2.258 48 G HA2 -0.229 3.731 3.960 0.000 0.000 0.233 48 G HA3 -0.229 3.731 3.960 0.000 0.000 0.233 48 G C 0.508 175.388 174.900 -0.034 0.000 1.006 48 G CA 0.719 45.804 45.100 -0.025 0.000 0.620 48 G HN 0.761 nan 8.290 nan 0.000 0.511 49 E N -0.262 119.905 120.200 -0.054 0.000 2.508 49 E HA 0.404 4.754 4.350 0.000 0.000 0.217 49 E C 1.314 177.839 176.600 -0.124 0.000 0.896 49 E CA 0.364 56.720 56.400 -0.073 0.000 1.118 49 E CB 1.251 30.909 29.700 -0.069 0.000 1.133 49 E HN 0.577 nan 8.360 nan 0.000 0.526 50 G N -0.558 108.158 108.800 -0.140 0.000 3.251 50 G HA2 0.182 4.142 3.960 0.000 0.000 0.248 50 G HA3 0.182 4.142 3.960 0.000 0.000 0.248 50 G C -0.411 174.386 174.900 -0.172 0.000 1.320 50 G CA -0.489 44.456 45.100 -0.258 0.000 0.982 50 G HN -0.056 nan 8.290 nan 0.000 0.575 51 Y N -0.046 120.179 120.300 -0.124 0.000 2.373 51 Y HA 0.160 4.710 4.550 0.000 0.000 0.293 51 Y C 1.970 177.754 175.900 -0.194 0.000 1.129 51 Y CA 0.135 58.132 58.100 -0.173 0.000 1.226 51 Y CB -0.167 38.141 38.460 -0.253 0.000 1.000 51 Y HN 0.187 nan 8.280 nan 0.000 0.549 52 R N 1.821 122.313 120.500 -0.013 0.000 2.484 52 R HA -0.048 4.292 4.340 0.000 0.000 0.293 52 R C 0.260 176.528 176.300 -0.053 0.000 1.023 52 R CA 0.529 56.599 56.100 -0.048 0.000 1.037 52 R CB 0.064 30.342 30.300 -0.038 0.000 0.951 52 R HN 0.253 nan 8.270 nan 0.000 0.418 53 E N -0.248 119.906 120.200 -0.077 0.000 4.028 53 E HA -0.190 4.160 4.350 0.000 0.000 0.343 53 E C -0.311 176.238 176.600 -0.085 0.000 0.700 53 E CA 1.427 57.781 56.400 -0.076 0.000 1.288 53 E CB -1.888 27.784 29.700 -0.047 0.000 1.677 53 E HN 0.745 nan 8.360 nan 0.000 0.424 54 S N 0.195 115.841 115.700 -0.090 0.000 2.645 54 S HA 0.645 5.115 4.470 0.000 0.000 0.266 54 S C 0.623 175.098 174.600 -0.208 0.000 1.258 54 S CA 0.222 58.381 58.200 -0.067 0.000 0.990 54 S CB 2.137 65.358 63.200 0.036 0.000 0.967 54 S HN 0.287 nan 8.310 nan 0.000 0.556 55 T N -1.664 112.753 114.554 -0.229 0.000 2.907 55 T HA 0.683 5.033 4.350 0.000 0.000 0.290 55 T C -0.987 173.521 174.700 -0.321 0.000 1.066 55 T CA -0.817 61.038 62.100 -0.408 0.000 1.012 55 T CB 0.517 69.137 68.868 -0.413 0.000 1.184 55 T HN 0.398 nan 8.240 nan 0.000 0.522 56 F N 1.728 121.519 119.950 -0.265 0.000 2.404 56 F HA 0.387 4.914 4.527 0.000 0.000 0.358 56 F C 1.678 177.336 175.800 -0.236 0.000 1.120 56 F CA -1.180 56.719 58.000 -0.169 0.000 1.144 56 F CB 0.302 39.240 39.000 -0.103 0.000 1.133 56 F HN 0.680 nan 8.300 nan 0.000 0.495 57 H N 2.523 121.690 119.070 0.162 0.000 2.465 57 H HA 0.216 4.772 4.556 0.000 0.000 0.289 57 H C 0.392 175.746 175.328 0.043 0.000 1.022 57 H CA 0.660 56.755 56.048 0.079 0.000 1.340 57 H CB 0.651 30.449 29.762 0.060 0.000 1.437 57 H HN 0.244 nan 8.280 nan 0.000 0.539 58 R N 0.515 121.095 120.500 0.134 0.000 2.621 58 R HA 0.553 4.893 4.340 0.000 0.000 0.284 58 R C -0.837 175.446 176.300 -0.028 0.000 0.998 58 R CA -0.529 55.594 56.100 0.039 0.000 0.895 58 R CB 2.295 32.601 30.300 0.010 0.000 1.195 58 R HN 0.042 nan 8.270 nan 0.000 0.450 59 I N 3.547 124.092 120.570 -0.043 0.000 2.680 59 I HA 0.442 4.612 4.170 0.000 0.000 0.291 59 I C -0.652 175.431 176.117 -0.057 0.000 1.244 59 I CA -0.628 60.624 61.300 -0.080 0.000 1.042 59 I CB 2.506 40.474 38.000 -0.052 0.000 1.277 59 I HN 0.393 nan 8.210 nan 0.000 0.423 60 I N 6.596 127.122 120.570 -0.074 0.000 2.466 60 I HA 0.377 4.547 4.170 0.000 0.000 0.289 60 I C -2.481 173.654 176.117 0.031 0.000 1.026 60 I CA -2.115 59.194 61.300 0.015 0.000 1.078 60 I CB 2.381 40.453 38.000 0.120 0.000 1.249 60 I HN 0.154 nan 8.210 nan 0.000 0.429 61 P HA 0.029 nan 4.420 nan 0.000 0.264 61 P C -0.119 177.219 177.300 0.064 0.000 1.183 61 P CA 0.440 63.555 63.100 0.026 0.000 0.763 61 P CB 0.227 31.940 31.700 0.022 0.000 0.807 62 N N 0.324 119.047 118.700 0.038 0.000 2.828 62 N HA -0.251 4.489 4.740 0.000 0.000 0.248 62 N C 0.086 175.694 175.510 0.164 0.000 1.044 62 N CA 1.155 54.245 53.050 0.066 0.000 0.851 62 N CB -1.332 37.193 38.487 0.064 0.000 1.136 62 N HN 0.460 nan 8.380 nan 0.000 0.572 63 F N -0.402 119.519 119.950 -0.049 0.000 2.083 63 F HA 0.466 4.993 4.527 0.000 0.000 0.259 63 F C 0.017 175.780 175.800 -0.061 0.000 0.953 63 F CA 0.454 58.427 58.000 -0.044 0.000 1.156 63 F CB 0.246 39.218 39.000 -0.048 0.000 1.297 63 F HN -0.038 nan 8.300 nan 0.000 0.733 64 M N 1.232 120.561 119.600 -0.452 0.000 2.520 64 M HA 0.505 4.985 4.480 0.000 0.000 0.280 64 M C -2.259 173.812 176.300 -0.382 0.000 1.232 64 M CA -0.493 54.429 55.300 -0.630 0.000 0.892 64 M CB 2.767 34.683 32.600 -1.140 0.000 1.728 64 M HN 0.046 nan 8.290 nan 0.000 0.475 65 I N 2.482 122.835 120.570 -0.362 0.000 2.498 65 I HA 0.403 4.574 4.170 0.000 0.000 0.290 65 I C -0.965 174.952 176.117 -0.333 0.000 1.032 65 I CA -0.556 60.512 61.300 -0.387 0.000 1.073 65 I CB 2.270 39.922 38.000 -0.581 0.000 1.251 65 I HN 0.638 nan 8.210 nan 0.000 0.426 66 Q N 4.426 124.090 119.800 -0.226 0.000 2.333 66 Q HA 0.753 5.093 4.340 0.000 0.000 0.267 66 Q C -1.034 174.992 176.000 0.043 0.000 1.012 66 Q CA -0.566 55.187 55.803 -0.084 0.000 0.824 66 Q CB 2.590 31.306 28.738 -0.036 0.000 1.290 66 Q HN 0.902 nan 8.270 nan 0.000 0.449 67 G N 0.843 109.715 108.800 0.119 0.000 2.866 67 G HA2 0.798 4.758 3.960 0.000 0.000 0.289 67 G HA3 0.798 4.758 3.960 0.000 0.000 0.289 67 G C -0.360 174.689 174.900 0.249 0.000 1.396 67 G CA -0.269 45.008 45.100 0.295 0.000 0.848 67 G HN 1.046 nan 8.290 nan 0.000 0.515 97 K N 1.033 121.434 120.400 0.002 0.000 2.401 97 K HA 0.528 4.848 4.320 0.000 0.000 0.278 97 K C -0.506 176.096 176.600 0.003 0.000 1.018 97 K CA -0.096 56.193 56.287 0.002 0.000 0.981 97 K CB 1.148 33.651 32.500 0.004 0.000 0.933 97 K HN 0.199 nan 8.250 nan 0.000 0.477 98 K N 1.424 121.825 120.400 0.002 0.000 2.525 98 K HA 0.352 4.672 4.320 0.000 0.000 0.254 98 K C -1.098 175.507 176.600 0.008 0.000 0.934 98 K CA -0.959 55.331 56.287 0.005 0.000 0.802 98 K CB 2.420 34.922 32.500 0.004 0.000 1.295 98 K HN 0.842 nan 8.250 nan 0.000 0.433 99 G N 3.189 111.996 108.800 0.012 0.000 2.533 99 G HA2 0.491 4.451 3.960 0.000 0.000 0.310 99 G HA3 0.491 4.451 3.960 0.000 0.000 0.310 99 G C -0.557 174.359 174.900 0.028 0.000 1.266 99 G CA -0.414 44.698 45.100 0.020 0.000 0.967 99 G HN 0.308 nan 8.290 nan 0.000 0.493 100 I N 2.589 123.182 120.570 0.038 0.000 2.392 100 I HA 0.332 4.502 4.170 0.000 0.000 0.295 100 I C -0.374 175.789 176.117 0.077 0.000 0.985 100 I CA -1.025 60.303 61.300 0.047 0.000 1.221 100 I CB 1.687 39.713 38.000 0.043 0.000 1.366 100 I HN 0.248 nan 8.210 nan 0.000 0.467 101 L N 6.985 128.251 121.223 0.071 0.000 2.282 101 L HA 0.514 4.854 4.340 0.000 0.000 0.288 101 L C 0.116 177.058 176.870 0.120 0.000 1.033 101 L CA 0.341 55.240 54.840 0.098 0.000 0.807 101 L CB 1.072 43.149 42.059 0.031 0.000 1.209 101 L HN 0.788 nan 8.230 nan 0.000 0.423 102 S N 4.313 120.134 115.700 0.203 0.000 2.618 102 S HA 0.811 5.281 4.470 0.000 0.000 0.277 102 S C -0.794 173.989 174.600 0.305 0.000 1.138 102 S CA -0.938 57.382 58.200 0.200 0.000 0.844 102 S CB 1.618 64.906 63.200 0.147 0.000 1.127 102 S HN 0.574 nan 8.310 nan 0.000 0.474 103 M N 2.083 121.824 119.600 0.234 0.000 2.383 103 M HA 0.789 5.269 4.480 0.000 0.000 0.325 103 M C -0.057 176.381 176.300 0.230 0.000 1.092 103 M CA -0.295 55.161 55.300 0.259 0.000 0.961 103 M CB 1.770 34.471 32.600 0.168 0.000 1.672 103 M HN 1.108 nan 8.290 nan 0.000 0.438 114 Q N 1.483 121.291 119.800 0.014 0.000 2.274 114 Q HA 0.482 4.822 4.340 0.000 0.000 0.280 114 Q C -0.595 175.384 176.000 -0.035 0.000 1.047 114 Q CA -0.067 55.662 55.803 -0.124 0.000 0.907 114 Q CB 0.148 28.822 28.738 -0.107 0.000 1.171 114 Q HN 0.559 nan 8.270 nan 0.000 0.381 115 F N 1.924 121.747 119.950 -0.211 0.000 2.603 115 F HA 0.779 5.306 4.527 -0.000 0.000 0.317 115 F C -1.785 173.789 175.800 -0.377 0.000 1.066 115 F CA -1.422 56.513 58.000 -0.108 0.000 0.941 115 F CB 1.096 40.075 39.000 -0.034 0.000 1.291 115 F HN 0.289 nan 8.300 nan 0.000 0.472 116 F N 1.619 121.722 119.950 0.254 0.000 2.576 116 F HA 0.694 5.221 4.527 0.000 0.000 0.313 116 F C -0.638 175.289 175.800 0.212 0.000 1.078 116 F CA -1.143 56.943 58.000 0.144 0.000 0.921 116 F CB 2.229 41.268 39.000 0.066 0.000 1.232 116 F HN 0.363 nan 8.300 nan 0.000 0.459 117 I N 2.033 122.796 120.570 0.321 0.000 2.382 117 I HA 0.443 4.613 4.170 0.000 0.000 0.286 117 I C -0.771 175.437 176.117 0.152 0.000 1.002 117 I CA -0.286 61.136 61.300 0.204 0.000 1.135 117 I CB 1.853 39.946 38.000 0.156 0.000 1.288 117 I HN 0.512 nan 8.210 nan 0.000 0.448 118 T N 2.665 117.286 114.554 0.111 0.000 2.841 118 T HA 0.357 4.707 4.350 0.000 0.000 0.283 118 T C 0.662 175.376 174.700 0.024 0.000 1.000 118 T CA -0.532 61.603 62.100 0.058 0.000 0.977 118 T CB 1.690 70.586 68.868 0.046 0.000 0.979 118 T HN 0.749 nan 8.240 nan 0.000 0.446 119 T N -1.299 113.255 114.554 0.000 0.000 3.043 119 T HA 0.656 5.006 4.350 0.000 0.000 0.272 119 T C 0.286 174.981 174.700 -0.009 0.000 0.990 119 T CA -0.236 61.862 62.100 -0.003 0.000 0.897 119 T CB 0.368 69.236 68.868 -0.001 0.000 1.111 119 T HN 0.730 nan 8.240 nan 0.000 0.529 120 A N 1.165 123.974 122.820 -0.019 0.000 2.556 120 A HA 0.720 5.040 4.320 0.000 0.000 0.294 120 A C 0.541 178.047 177.584 -0.129 0.000 1.091 120 A CA -0.297 51.729 52.037 -0.019 0.000 0.704 120 A CB 1.241 20.330 19.000 0.149 0.000 1.300 120 A HN 1.400 nan 8.150 nan 0.000 0.406 121 V N -0.504 119.243 119.914 -0.279 0.000 5.257 121 V HA -0.297 3.823 4.120 0.000 0.000 0.265 121 V C 1.082 176.944 176.094 -0.386 0.000 0.646 121 V CA 2.363 64.303 62.300 -0.599 0.000 0.650 121 V CB -3.292 27.714 31.823 -1.361 0.000 0.424 121 V HN 1.971 nan 8.190 nan 0.000 0.862 122 T N -1.985 112.469 114.554 -0.167 0.000 2.962 122 T HA -0.129 4.221 4.350 0.000 0.000 0.270 122 T C 1.879 176.589 174.700 0.017 0.000 1.088 122 T CA 1.468 63.536 62.100 -0.052 0.000 1.127 122 T CB -0.347 68.510 68.868 -0.019 0.000 0.883 122 T HN 1.751 nan 8.240 nan 0.000 0.493 123 S N 0.032 115.748 115.700 0.026 0.000 2.440 123 S HA -0.109 4.361 4.470 0.000 0.000 0.238 123 S C 1.383 176.160 174.600 0.295 0.000 1.010 123 S CA 0.434 58.720 58.200 0.144 0.000 0.972 123 S CB -0.950 62.351 63.200 0.170 0.000 0.774 123 S HN 0.686 nan 8.310 nan 0.000 0.501 124 W N 1.632 122.924 121.300 -0.014 0.000 2.937 124 W HA 0.426 5.086 4.660 -0.000 0.000 0.245 124 W C 1.679 178.196 176.519 -0.003 0.000 1.306 124 W CA -1.088 56.249 57.345 -0.013 0.000 1.470 124 W CB -0.930 28.437 29.460 -0.155 0.000 1.132 124 W HN 0.324 nan 8.180 nan 0.000 0.675 125 L N 0.588 121.924 121.223 0.188 0.000 2.027 125 L HA -0.157 4.183 4.340 0.000 0.000 0.206 125 L C 1.703 178.617 176.870 0.073 0.000 1.074 125 L CA 1.895 56.787 54.840 0.086 0.000 0.745 125 L CB -0.420 41.669 42.059 0.049 0.000 0.898 125 L HN -0.061 nan 8.230 nan 0.000 0.433 126 D N -1.939 118.511 120.400 0.084 0.000 2.582 126 D HA 0.179 4.819 4.640 0.000 0.000 0.246 126 D C 0.398 176.739 176.300 0.069 0.000 1.334 126 D CA -0.012 54.026 54.000 0.063 0.000 0.805 126 D CB 0.102 40.931 40.800 0.049 0.000 1.087 126 D HN 0.088 nan 8.370 nan 0.000 0.499 127 G N -0.345 108.516 108.800 0.101 0.000 2.537 127 G HA2 0.478 4.438 3.960 0.000 0.000 0.308 127 G HA3 0.478 4.438 3.960 0.000 0.000 0.308 127 G C -1.120 173.833 174.900 0.088 0.000 1.237 127 G CA -0.923 44.235 45.100 0.097 0.000 0.968 127 G HN 0.074 nan 8.290 nan 0.000 0.481 128 K N -0.285 120.142 120.400 0.044 0.000 2.143 128 K HA 0.463 4.783 4.320 0.000 0.000 0.272 128 K C -0.726 175.830 176.600 -0.074 0.000 1.001 128 K CA -0.574 55.700 56.287 -0.023 0.000 0.915 128 K CB 0.768 33.241 32.500 -0.045 0.000 1.047 128 K HN 0.862 nan 8.250 nan 0.000 0.458 129 H N -0.884 117.967 119.070 -0.364 0.000 2.851 129 H HA 0.535 5.091 4.556 -0.000 0.000 0.372 129 H C -1.528 173.585 175.328 -0.359 0.000 1.158 129 H CA -1.121 54.587 56.048 -0.567 0.000 1.159 129 H CB 1.534 30.382 29.762 -1.522 0.000 1.757 129 H HN 0.129 nan 8.280 nan 0.000 0.546 130 V N 3.921 123.613 119.914 -0.371 0.000 2.378 130 V HA 0.203 4.323 4.120 0.000 0.000 0.288 130 V C -0.222 175.810 176.094 -0.103 0.000 1.016 130 V CA -0.936 61.215 62.300 -0.249 0.000 0.840 130 V CB 1.441 33.201 31.823 -0.105 0.000 0.994 130 V HN 0.710 nan 8.190 nan 0.000 0.431 131 V N 6.834 126.652 119.914 -0.160 0.000 2.439 131 V HA 0.178 4.298 4.120 0.000 0.000 0.271 131 V C 0.545 176.742 176.094 0.172 0.000 1.040 131 V CA 0.246 62.541 62.300 -0.009 0.000 1.002 131 V CB 0.300 32.111 31.823 -0.019 0.000 1.000 131 V HN 0.934 nan 8.190 nan 0.000 0.477 132 F N 2.301 122.215 119.950 -0.061 0.000 2.781 132 F HA 0.824 5.351 4.527 -0.000 0.000 0.322 132 F C 0.548 176.110 175.800 -0.396 0.000 1.108 132 F CA -0.174 57.771 58.000 -0.091 0.000 1.179 132 F CB 0.245 39.144 39.000 -0.167 0.000 1.072 132 F HN 0.530 nan 8.300 nan 0.000 0.545 133 G N 0.635 108.860 108.800 -0.958 0.000 2.488 133 G HA2 0.509 4.469 3.960 0.000 0.000 0.301 133 G HA3 0.509 4.469 3.960 0.000 0.000 0.301 133 G C -2.156 172.265 174.900 -0.797 0.000 1.339 133 G CA -0.581 43.733 45.100 -1.310 0.000 0.803 133 G HN 0.424 nan 8.290 nan 0.000 0.482 134 E N -1.241 118.622 120.200 -0.560 0.000 2.383 134 E HA 0.597 4.947 4.350 0.000 0.000 0.275 134 E C -1.242 175.368 176.600 0.016 0.000 0.918 134 E CA -0.991 55.329 56.400 -0.134 0.000 0.764 134 E CB 2.267 31.987 29.700 0.034 0.000 1.252 134 E HN 0.358 nan 8.360 nan 0.000 0.449 135 V N 2.166 122.119 119.914 0.065 0.000 2.521 135 V HA 0.138 4.258 4.120 0.000 0.000 0.286 135 V C 1.160 177.234 176.094 -0.033 0.000 1.034 135 V CA 0.825 63.111 62.300 -0.023 0.000 1.045 135 V CB 0.670 32.505 31.823 0.020 0.000 0.974 135 V HN 0.948 nan 8.190 nan 0.000 0.480 136 A N 4.421 127.187 122.820 -0.090 0.000 2.016 136 A HA 0.102 4.422 4.320 0.000 0.000 0.217 136 A C 0.689 178.259 177.584 -0.023 0.000 1.162 136 A CA 1.316 53.328 52.037 -0.041 0.000 0.662 136 A CB -0.258 18.715 19.000 -0.045 0.000 0.812 136 A HN 1.019 nan 8.150 nan 0.000 0.450 137 D N -4.154 116.230 120.400 -0.026 0.000 2.615 137 D HA 0.345 4.985 4.640 0.000 0.000 0.267 137 D C 0.121 176.433 176.300 0.020 0.000 1.236 137 D CA -0.557 53.437 54.000 -0.010 0.000 0.839 137 D CB 0.254 41.045 40.800 -0.015 0.000 1.380 137 D HN -0.029 nan 8.370 nan 0.000 0.433 138 E N -0.227 119.983 120.200 0.017 0.000 2.077 138 E HA -0.202 4.148 4.350 0.000 0.000 0.193 138 E C 1.495 178.157 176.600 0.103 0.000 0.989 138 E CA 0.825 57.258 56.400 0.054 0.000 0.800 138 E CB 0.033 29.742 29.700 0.015 0.000 0.746 138 E HN 0.433 nan 8.360 nan 0.000 0.452 139 K N 0.787 121.218 120.400 0.053 0.000 2.032 139 K HA -0.146 4.174 4.320 0.000 0.000 0.209 139 K C 2.330 178.955 176.600 0.043 0.000 1.048 139 K CA 1.530 57.844 56.287 0.045 0.000 0.927 139 K CB 0.012 32.523 32.500 0.018 0.000 0.712 139 K HN -0.069 nan 8.250 nan 0.000 0.441 140 S N 0.027 115.736 115.700 0.015 0.000 2.370 140 S HA -0.192 4.278 4.470 0.000 0.000 0.226 140 S C 1.612 176.212 174.600 0.001 0.000 1.033 140 S CA 1.429 59.610 58.200 -0.031 0.000 1.011 140 S CB -0.493 62.635 63.200 -0.121 0.000 0.852 140 S HN 0.445 nan 8.310 nan 0.000 0.457 141 Y N 2.895 123.159 120.300 -0.060 0.000 2.165 141 Y HA -0.230 4.320 4.550 -0.000 0.000 0.286 141 Y C 2.671 178.562 175.900 -0.016 0.000 1.155 141 Y CA 1.681 59.759 58.100 -0.038 0.000 1.164 141 Y CB -0.645 37.801 38.460 -0.024 0.000 0.978 141 Y HN 0.377 nan 8.280 nan 0.000 0.513 142 S N -1.071 114.665 115.700 0.060 0.000 2.399 142 S HA -0.174 4.296 4.470 0.000 0.000 0.231 142 S C 1.945 176.517 174.600 -0.048 0.000 1.022 142 S CA 1.448 59.646 58.200 -0.004 0.000 0.983 142 S CB -1.185 62.062 63.200 0.079 0.000 0.803 142 S HN 0.257 nan 8.310 nan 0.000 0.480 143 V N 1.595 121.499 119.914 -0.016 0.000 2.307 143 V HA -0.112 4.008 4.120 0.000 0.000 0.245 143 V C 2.709 178.747 176.094 -0.093 0.000 1.045 143 V CA 1.586 63.897 62.300 0.019 0.000 1.024 143 V CB -0.830 31.043 31.823 0.083 0.000 0.651 143 V HN 0.462 nan 8.190 nan 0.000 0.449 144 V N -0.091 119.734 119.914 -0.147 0.000 2.282 144 V HA -0.270 3.850 4.120 0.000 0.000 0.249 144 V C 2.649 178.590 176.094 -0.255 0.000 1.057 144 V CA 1.872 64.051 62.300 -0.201 0.000 1.032 144 V CB -0.716 30.977 31.823 -0.218 0.000 0.645 144 V HN 0.468 nan 8.190 nan 0.000 0.447 145 K N -0.124 120.077 120.400 -0.332 0.000 2.057 145 K HA -0.153 4.167 4.320 0.000 0.000 0.207 145 K C 2.069 178.578 176.600 -0.151 0.000 1.049 145 K CA 1.312 57.432 56.287 -0.277 0.000 0.931 145 K CB -0.423 31.873 32.500 -0.340 0.000 0.714 145 K HN 0.572 nan 8.250 nan 0.000 0.440 146 E N 0.422 120.554 120.200 -0.114 0.000 2.077 146 E HA -0.113 4.237 4.350 0.000 0.000 0.193 146 E C 2.163 178.675 176.600 -0.146 0.000 0.989 146 E CA 0.867 57.239 56.400 -0.047 0.000 0.800 146 E CB -0.119 29.637 29.700 0.093 0.000 0.746 146 E HN 0.243 nan 8.360 nan 0.000 0.452 147 I N 1.129 121.510 120.570 -0.315 0.000 2.252 147 I HA -0.248 3.922 4.170 0.000 0.000 0.245 147 I C 2.211 178.219 176.117 -0.181 0.000 1.102 147 I CA 1.108 62.183 61.300 -0.376 0.000 1.385 147 I CB -0.230 37.544 38.000 -0.377 0.000 1.064 147 I HN 0.079 nan 8.210 nan 0.000 0.414 148 E N 0.953 121.058 120.200 -0.159 0.000 2.130 148 E HA -0.252 4.098 4.350 0.000 0.000 0.196 148 E C 2.243 178.805 176.600 -0.065 0.000 0.998 148 E CA 1.286 57.618 56.400 -0.113 0.000 0.806 148 E CB -0.208 29.425 29.700 -0.112 0.000 0.738 148 E HN 0.535 nan 8.360 nan 0.000 0.459 149 A N 0.699 123.485 122.820 -0.056 0.000 2.125 149 A HA -0.107 4.213 4.320 0.000 0.000 0.219 149 A C 1.943 179.525 177.584 -0.004 0.000 1.156 149 A CA 0.784 52.810 52.037 -0.018 0.000 0.671 149 A CB -0.328 18.670 19.000 -0.004 0.000 0.794 149 A HN 0.162 nan 8.150 nan 0.000 0.459 150 L N -0.999 120.217 121.223 -0.012 0.000 2.591 150 L HA 0.132 4.472 4.340 0.000 0.000 0.228 150 L C 1.671 178.545 176.870 0.007 0.000 1.133 150 L CA -0.018 54.827 54.840 0.009 0.000 0.880 150 L CB -0.357 41.711 42.059 0.015 0.000 1.033 150 L HN 0.452 nan 8.230 nan 0.000 0.450 151 G N -0.367 108.430 108.800 -0.005 0.000 2.543 151 G HA2 0.470 4.430 3.960 0.000 0.000 0.267 151 G HA3 0.470 4.430 3.960 0.000 0.000 0.267 151 G C -0.328 174.576 174.900 0.008 0.000 1.406 151 G CA 0.245 45.344 45.100 -0.001 0.000 1.048 151 G HN 0.238 nan 8.290 nan 0.000 0.548 152 S N -3.062 112.645 115.700 0.011 0.000 2.688 152 S HA 0.446 4.916 4.470 0.000 0.000 0.275 152 S C 1.157 175.770 174.600 0.022 0.000 1.175 152 S CA 0.495 58.705 58.200 0.016 0.000 0.818 152 S CB 1.136 64.345 63.200 0.015 0.000 1.157 152 S HN 1.252 nan 8.310 nan 0.000 0.482 153 S N 1.083 116.796 115.700 0.022 0.000 2.400 153 S HA -0.154 4.316 4.470 0.000 0.000 0.232 153 S C 1.868 176.484 174.600 0.027 0.000 1.025 153 S CA 1.634 59.850 58.200 0.026 0.000 0.993 153 S CB -1.216 61.994 63.200 0.018 0.000 0.808 153 S HN 1.392 nan 8.310 nan 0.000 0.478 154 S N 0.398 116.110 115.700 0.020 0.000 2.496 154 S HA 0.430 4.900 4.470 0.000 0.000 0.224 154 S C 1.738 176.347 174.600 0.014 0.000 0.996 154 S CA 0.652 58.862 58.200 0.016 0.000 0.927 154 S CB -0.492 62.716 63.200 0.013 0.000 0.774 154 S HN 1.472 nan 8.310 nan 0.000 0.524 155 G N 0.699 109.507 108.800 0.014 0.000 2.213 155 G HA2 -0.250 3.710 3.960 0.000 0.000 0.226 155 G HA3 -0.250 3.710 3.960 0.000 0.000 0.226 155 G C 0.174 175.080 174.900 0.010 0.000 0.992 155 G CA 0.141 45.243 45.100 0.003 0.000 0.632 155 G HN 0.920 nan 8.290 nan 0.000 0.511 156 S N 0.397 116.107 115.700 0.016 0.000 2.533 156 S HA 0.454 4.924 4.470 0.000 0.000 0.282 156 S C 0.906 175.518 174.600 0.020 0.000 1.304 156 S CA 0.061 58.274 58.200 0.022 0.000 1.063 156 S CB 0.795 64.007 63.200 0.020 0.000 0.881 156 S HN 0.958 nan 8.310 nan 0.000 0.493 157 V N 8.055 127.983 119.914 0.025 0.000 2.521 157 V HA 0.155 4.275 4.120 0.000 0.000 0.286 157 V C 1.777 177.883 176.094 0.021 0.000 1.034 157 V CA -0.236 62.078 62.300 0.022 0.000 1.045 157 V CB 0.653 32.490 31.823 0.024 0.000 0.974 157 V HN 0.872 nan 8.190 nan 0.000 0.480 158 R N 2.058 122.570 120.500 0.020 0.000 2.062 158 R HA -0.026 4.314 4.340 0.000 0.000 0.231 158 R C 1.444 177.756 176.300 0.020 0.000 1.136 158 R CA 0.800 56.912 56.100 0.020 0.000 0.948 158 R CB -0.271 30.041 30.300 0.020 0.000 0.845 158 R HN 0.674 nan 8.270 nan 0.000 0.430 159 S N 1.939 117.654 115.700 0.025 0.000 2.558 159 S HA -0.076 4.394 4.470 0.000 0.000 0.291 159 S C 1.100 175.711 174.600 0.018 0.000 1.306 159 S CA -0.101 58.114 58.200 0.025 0.000 1.056 159 S CB 0.426 63.648 63.200 0.036 0.000 0.836 159 S HN 0.429 nan 8.310 nan 0.000 0.504 160 N N 2.673 121.382 118.700 0.014 0.000 2.550 160 N HA -0.004 4.736 4.740 0.000 0.000 0.186 160 N C -0.204 175.308 175.510 0.005 0.000 1.110 160 N CA 0.402 53.458 53.050 0.010 0.000 0.912 160 N CB -0.152 38.340 38.487 0.008 0.000 0.968 160 N HN 0.364 nan 8.380 nan 0.000 0.448 161 T N 0.796 115.353 114.554 0.005 0.000 2.847 161 T HA 0.349 4.699 4.350 0.000 0.000 0.291 161 T C -0.280 174.416 174.700 -0.005 0.000 0.998 161 T CA -0.727 61.371 62.100 -0.004 0.000 0.967 161 T CB 1.552 70.419 68.868 -0.001 0.000 0.954 161 T HN 0.054 nan 8.240 nan 0.000 0.441 162 R N 2.906 123.386 120.500 -0.032 0.000 2.594 162 R HA 0.329 4.669 4.340 0.000 0.000 0.272 162 R C -2.449 173.811 176.300 -0.067 0.000 1.074 162 R CA -1.633 54.437 56.100 -0.050 0.000 1.105 162 R CB 0.072 30.304 30.300 -0.114 0.000 1.008 162 R HN 0.323 nan 8.270 nan 0.000 0.472 163 P HA -0.035 nan 4.420 nan 0.000 0.265 163 P C -1.081 176.018 177.300 -0.335 0.000 1.193 163 P CA 0.313 63.358 63.100 -0.092 0.000 0.765 163 P CB 0.510 32.201 31.700 -0.014 0.000 0.823 164 K N 3.427 123.652 120.400 -0.292 0.000 2.397 164 K HA 0.424 4.744 4.320 0.000 0.000 0.253 164 K C -0.588 175.802 176.600 -0.349 0.000 0.932 164 K CA -0.709 55.375 56.287 -0.339 0.000 0.795 164 K CB 0.996 33.388 32.500 -0.181 0.000 1.159 164 K HN 0.331 nan 8.250 nan 0.000 0.424 165 I N 6.118 126.421 120.570 -0.444 0.000 2.406 165 I HA -0.029 4.141 4.170 0.000 0.000 0.293 165 I C 1.401 177.422 176.117 -0.162 0.000 1.101 165 I CA -0.273 60.823 61.300 -0.340 0.000 1.334 165 I CB 0.766 38.468 38.000 -0.497 0.000 1.421 165 I HN 0.545 nan 8.210 nan 0.000 0.513 166 V N 2.166 122.040 119.914 -0.066 0.000 3.174 166 V HA 0.239 4.359 4.120 0.000 0.000 0.254 166 V C 0.563 176.672 176.094 0.026 0.000 1.120 166 V CA 0.649 62.938 62.300 -0.019 0.000 1.114 166 V CB -0.321 31.501 31.823 -0.001 0.000 0.756 166 V HN 0.802 nan 8.190 nan 0.000 0.467 167 N N -0.303 118.439 118.700 0.071 0.000 2.504 167 N HA 0.609 5.349 4.740 0.000 0.000 0.268 167 N C -1.409 174.155 175.510 0.090 0.000 1.184 167 N CA 0.215 53.334 53.050 0.116 0.000 0.875 167 N CB 2.228 40.858 38.487 0.238 0.000 1.630 167 N HN 0.558 nan 8.380 nan 0.000 0.486 168 C N 0.403 119.656 119.300 -0.078 0.000 3.082 168 C HA 1.082 5.542 4.460 0.000 0.000 0.324 168 C C 0.303 174.976 174.990 -0.529 0.000 1.210 168 C CA -0.283 58.543 59.018 -0.320 0.000 1.366 168 C CB 1.054 28.825 27.740 0.052 0.000 1.756 168 C HN 0.910 nan 8.230 nan 0.000 0.485 169 G N 1.267 109.492 108.800 -0.958 0.000 2.341 169 G HA2 0.563 4.523 3.960 0.000 0.000 0.299 169 G HA3 0.563 4.523 3.960 0.000 0.000 0.299 169 G C -2.202 172.541 174.900 -0.263 0.000 1.274 169 G CA -0.662 44.158 45.100 -0.467 0.000 0.853 169 G HN 0.891 nan 8.290 nan 0.000 0.493 170 E N -0.410 119.849 120.200 0.098 0.000 2.207 170 E HA 0.656 5.006 4.350 0.000 0.000 0.270 170 E C -0.371 176.418 176.600 0.315 0.000 0.927 170 E CA -0.585 55.941 56.400 0.210 0.000 0.799 170 E CB 2.325 32.101 29.700 0.127 0.000 1.172 170 E HN 0.368 nan 8.360 nan 0.000 0.404 171 L N 0.000 121.385 121.223 0.270 0.000 2.949 171 L HA 0.000 4.340 4.340 0.000 0.000 0.249 171 L CA 0.000 54.946 54.840 0.177 0.000 0.813 171 L CB 0.000 42.142 42.059 0.139 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502