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 1sq2_1_L DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.594 176.600 -0.010 0.000 0.988 1 K CA 0.000 56.244 56.287 -0.072 0.000 0.838 1 K CB 0.000 32.380 32.500 -0.200 0.000 1.064 2 V N 5.126 125.026 119.914 -0.024 0.000 2.311 2 V HA 0.408 4.528 4.120 0.000 0.000 0.275 2 V C -0.330 175.786 176.094 0.035 0.000 1.022 2 V CA -0.588 61.761 62.300 0.082 0.000 0.830 2 V CB 0.322 32.199 31.823 0.089 0.000 1.012 2 V HN 0.568 nan 8.190 nan 0.000 0.452 3 F N 2.739 122.697 119.950 0.015 0.000 2.459 3 F HA 0.482 5.009 4.527 0.000 0.000 0.346 3 F C 1.412 177.165 175.800 -0.078 0.000 1.128 3 F CA 0.689 58.632 58.000 -0.095 0.000 1.268 3 F CB 0.722 39.560 39.000 -0.270 0.000 1.161 3 F HN 0.548 nan 8.300 nan 0.000 0.583 4 G N 2.343 111.195 108.800 0.086 0.000 2.539 4 G HA2 0.155 4.115 3.960 0.000 0.000 0.258 4 G HA3 0.155 4.115 3.960 0.000 0.000 0.258 4 G C 0.840 175.689 174.900 -0.084 0.000 1.202 4 G CA -0.562 44.579 45.100 0.069 0.000 0.851 4 G HN 0.802 nan 8.290 nan 0.000 0.556 5 R N 0.161 120.674 120.500 0.022 0.000 2.082 5 R HA -0.141 4.199 4.340 0.000 0.000 0.234 5 R C 2.373 178.653 176.300 -0.032 0.000 1.136 5 R CA 2.230 58.327 56.100 -0.005 0.000 0.935 5 R CB -0.669 29.828 30.300 0.328 0.000 0.842 5 R HN 0.545 nan 8.270 nan 0.000 0.430 6 c N 0.585 119.204 118.600 0.032 0.000 2.435 6 c HA -0.013 4.557 4.570 0.000 0.000 0.279 6 c C 2.516 176.616 174.090 0.017 0.000 1.321 6 c CA 0.611 56.959 56.329 0.030 0.000 1.752 6 c CB -0.768 41.765 42.510 0.039 0.000 1.959 6 c HN 0.651 nan 8.230 nan 0.000 0.500 7 E N 0.598 120.818 120.200 0.034 0.000 2.085 7 E HA -0.259 4.091 4.350 0.000 0.000 0.194 7 E C 2.024 178.691 176.600 0.113 0.000 0.994 7 E CA 1.225 57.685 56.400 0.099 0.000 0.801 7 E CB -0.159 29.628 29.700 0.144 0.000 0.743 7 E HN 0.521 nan 8.360 nan 0.000 0.453 8 L N 0.649 121.844 121.223 -0.047 0.000 2.072 8 L HA -0.020 4.320 4.340 0.000 0.000 0.205 8 L C 2.269 178.985 176.870 -0.258 0.000 1.079 8 L CA 2.002 56.596 54.840 -0.411 0.000 0.752 8 L CB -0.679 40.913 42.059 -0.779 0.000 0.906 8 L HN 0.160 nan 8.230 nan 0.000 0.436 9 A N -0.320 122.421 122.820 -0.132 0.000 1.908 9 A HA -0.190 4.130 4.320 0.000 0.000 0.218 9 A C 2.448 180.016 177.584 -0.028 0.000 1.181 9 A CA 2.066 54.079 52.037 -0.041 0.000 0.627 9 A CB -1.225 17.795 19.000 0.033 0.000 0.818 9 A HN 0.567 nan 8.150 nan 0.000 0.445 10 A N -0.412 122.401 122.820 -0.011 0.000 1.930 10 A HA 0.205 4.525 4.320 0.000 0.000 0.217 10 A C 2.493 180.082 177.584 0.008 0.000 1.175 10 A CA 2.007 54.049 52.037 0.008 0.000 0.627 10 A CB -0.940 18.075 19.000 0.025 0.000 0.815 10 A HN 1.052 nan 8.150 nan 0.000 0.443 11 A N -0.545 122.277 122.820 0.003 0.000 1.898 11 A HA -0.077 4.243 4.320 0.000 0.000 0.216 11 A C 2.242 179.850 177.584 0.039 0.000 1.181 11 A CA 1.720 53.786 52.037 0.049 0.000 0.620 11 A CB -0.509 18.507 19.000 0.027 0.000 0.819 11 A HN 0.512 nan 8.150 nan 0.000 0.442 12 M N -0.965 118.571 119.600 -0.107 0.000 2.229 12 M HA -0.107 4.373 4.480 0.000 0.000 0.264 12 M C 2.223 178.467 176.300 -0.092 0.000 1.063 12 M CA 1.688 56.896 55.300 -0.153 0.000 1.114 12 M CB -0.225 32.252 32.600 -0.204 0.000 1.387 12 M HN 0.468 nan 8.290 nan 0.000 0.420 13 K N 0.611 120.987 120.400 -0.041 0.000 2.057 13 K HA -0.119 4.201 4.320 0.000 0.000 0.206 13 K C 2.005 178.589 176.600 -0.026 0.000 1.050 13 K CA 1.231 57.505 56.287 -0.021 0.000 0.935 13 K CB 0.084 32.585 32.500 0.002 0.000 0.715 13 K HN 0.238 nan 8.250 nan 0.000 0.439 14 R N -0.632 119.854 120.500 -0.024 0.000 2.120 14 R HA -0.115 4.225 4.340 0.000 0.000 0.234 14 R C 1.584 177.802 176.300 -0.137 0.000 1.123 14 R CA 1.457 57.511 56.100 -0.076 0.000 0.975 14 R CB -0.296 29.946 30.300 -0.097 0.000 0.866 14 R HN 0.377 nan 8.270 nan 0.000 0.446 15 H N -1.004 117.994 119.070 -0.120 0.000 2.543 15 H HA 0.133 4.689 4.556 -0.000 0.000 0.269 15 H C 0.966 176.180 175.328 -0.188 0.000 1.005 15 H CA 0.677 56.632 56.048 -0.156 0.000 1.146 15 H CB 0.439 30.080 29.762 -0.203 0.000 1.353 15 H HN 0.473 nan 8.280 nan 0.000 0.595 16 G N 0.315 109.078 108.800 -0.061 0.000 2.137 16 G HA2 -0.285 3.675 3.960 0.000 0.000 0.237 16 G HA3 -0.285 3.675 3.960 0.000 0.000 0.237 16 G C 0.920 175.764 174.900 -0.094 0.000 1.002 16 G CA 0.393 45.462 45.100 -0.050 0.000 0.702 16 G HN 0.451 nan 8.290 nan 0.000 0.515 17 L N -0.077 121.006 121.223 -0.234 0.000 2.418 17 L HA 0.158 4.498 4.340 0.000 0.000 0.218 17 L C 1.290 178.102 176.870 -0.096 0.000 1.125 17 L CA 0.276 54.846 54.840 -0.450 0.000 0.835 17 L CB 0.007 41.495 42.059 -0.951 0.000 0.953 17 L HN 0.235 nan 8.230 nan 0.000 0.454 18 D N 1.277 121.697 120.400 0.032 0.000 2.382 18 D HA -0.060 4.580 4.640 0.000 0.000 0.259 18 D C 0.482 176.894 176.300 0.187 0.000 1.224 18 D CA 0.451 54.540 54.000 0.148 0.000 0.894 18 D CB 0.165 41.025 40.800 0.099 0.000 1.127 18 D HN 0.072 nan 8.370 nan 0.000 0.487 19 N N 2.431 121.290 118.700 0.266 0.000 2.782 19 N HA -0.306 4.434 4.740 0.000 0.000 0.251 19 N C -0.679 174.964 175.510 0.223 0.000 1.101 19 N CA 0.343 53.521 53.050 0.214 0.000 0.764 19 N CB -1.951 36.602 38.487 0.110 0.000 1.122 19 N HN 0.540 nan 8.380 nan 0.000 0.561 20 Y N 2.406 122.836 120.300 0.217 0.000 2.569 20 Y HA 0.036 4.586 4.550 0.000 0.000 0.332 20 Y C 1.277 177.363 175.900 0.311 0.000 1.120 20 Y CA 0.402 58.610 58.100 0.179 0.000 1.416 20 Y CB 0.440 38.922 38.460 0.037 0.000 1.210 20 Y HN 0.028 nan 8.280 nan 0.000 0.528 21 R N 3.801 124.228 120.500 -0.122 0.000 3.758 21 R HA -0.217 4.123 4.340 0.000 0.000 0.299 21 R C 0.994 177.292 176.300 -0.004 0.000 1.182 21 R CA 0.992 57.104 56.100 0.020 0.000 0.809 21 R CB -2.258 28.193 30.300 0.252 0.000 1.249 21 R HN 1.402 nan 8.270 nan 0.000 0.497 22 G N -1.618 107.169 108.800 -0.021 0.000 2.159 22 G HA2 -0.370 3.590 3.960 0.000 0.000 0.256 22 G HA3 -0.370 3.590 3.960 0.000 0.000 0.256 22 G C -0.260 174.533 174.900 -0.179 0.000 0.977 22 G CA 0.462 45.485 45.100 -0.128 0.000 0.652 22 G HN 0.364 nan 8.290 nan 0.000 0.531 23 Y N 2.272 122.660 120.300 0.146 0.000 2.353 23 Y HA 0.535 5.086 4.550 0.000 0.000 0.340 23 Y C 1.185 177.214 175.900 0.214 0.000 0.972 23 Y CA -0.354 57.801 58.100 0.093 0.000 1.157 23 Y CB 1.211 39.608 38.460 -0.105 0.000 1.157 23 Y HN 0.370 nan 8.280 nan 0.000 0.495 24 S N 2.568 118.428 115.700 0.267 0.000 2.584 24 S HA 0.002 4.472 4.470 0.000 0.000 0.270 24 S C 1.199 175.994 174.600 0.325 0.000 1.346 24 S CA -0.767 57.584 58.200 0.252 0.000 1.018 24 S CB 0.805 64.109 63.200 0.174 0.000 0.899 24 S HN 0.777 nan 8.310 nan 0.000 0.542 25 L N 3.052 124.463 121.223 0.314 0.000 2.051 25 L HA 0.001 4.341 4.340 0.000 0.000 0.214 25 L C 2.422 179.468 176.870 0.292 0.000 1.076 25 L CA 2.576 57.618 54.840 0.336 0.000 0.758 25 L CB -1.520 40.656 42.059 0.195 0.000 0.890 25 L HN 1.003 nan 8.230 nan 0.000 0.433 26 G N -0.894 108.051 108.800 0.241 0.000 2.450 26 G HA2 -0.323 3.637 3.960 0.000 0.000 0.220 26 G HA3 -0.323 3.637 3.960 0.000 0.000 0.220 26 G C 1.472 176.486 174.900 0.191 0.000 1.130 26 G CA 0.882 46.141 45.100 0.265 0.000 0.760 26 G HN 0.526 nan 8.290 nan 0.000 0.557 27 N N 0.252 119.025 118.700 0.122 0.000 2.104 27 N HA -0.130 4.610 4.740 0.000 0.000 0.190 27 N C 1.986 177.364 175.510 -0.220 0.000 1.024 27 N CA 1.356 54.408 53.050 0.003 0.000 0.853 27 N CB -0.304 38.090 38.487 -0.155 0.000 1.008 27 N HN 0.611 nan 8.380 nan 0.000 0.424 28 W N 1.108 122.350 121.300 -0.096 0.000 2.388 28 W HA -0.023 4.637 4.660 -0.000 0.000 0.294 28 W C 2.371 178.761 176.519 -0.214 0.000 1.212 28 W CA 0.038 57.232 57.345 -0.252 0.000 1.271 28 W CB -0.681 28.629 29.460 -0.250 0.000 1.126 28 W HN -0.191 nan 8.180 nan 0.000 0.535 29 V N -0.468 119.500 119.914 0.090 0.000 2.307 29 V HA -0.317 3.803 4.120 0.000 0.000 0.245 29 V C 2.172 178.172 176.094 -0.157 0.000 1.045 29 V CA 1.725 64.054 62.300 0.048 0.000 1.024 29 V CB -1.192 30.734 31.823 0.171 0.000 0.651 29 V HN 0.412 nan 8.190 nan 0.000 0.449 30 c N 0.474 118.819 118.600 -0.424 0.000 2.429 30 c HA -0.116 4.454 4.570 0.000 0.000 0.277 30 c C 3.106 176.982 174.090 -0.356 0.000 1.262 30 c CA 0.905 56.692 56.329 -0.904 0.000 1.733 30 c CB -1.217 40.873 42.510 -0.699 0.000 2.010 30 c HN 0.584 nan 8.230 nan 0.000 0.483 31 A N 0.430 123.167 122.820 -0.139 0.000 1.883 31 A HA 0.033 4.353 4.320 0.000 0.000 0.217 31 A C 2.489 179.999 177.584 -0.122 0.000 1.186 31 A CA 2.455 54.450 52.037 -0.070 0.000 0.624 31 A CB -1.240 17.596 19.000 -0.273 0.000 0.822 31 A HN 0.874 nan 8.150 nan 0.000 0.444 32 A N -0.324 122.416 122.820 -0.133 0.000 1.933 32 A HA -0.142 4.178 4.320 0.000 0.000 0.218 32 A C 2.059 179.565 177.584 -0.129 0.000 1.175 32 A CA 2.370 54.380 52.037 -0.046 0.000 0.628 32 A CB -0.419 18.616 19.000 0.059 0.000 0.814 32 A HN 0.478 nan 8.150 nan 0.000 0.444 33 K N -0.549 119.593 120.400 -0.430 0.000 2.032 33 K HA -0.124 4.196 4.320 0.000 0.000 0.209 33 K C 1.307 177.418 176.600 -0.816 0.000 1.048 33 K CA 1.974 57.592 56.287 -1.115 0.000 0.927 33 K CB -0.612 30.903 32.500 -1.642 0.000 0.712 33 K HN 0.388 nan 8.250 nan 0.000 0.441 34 F N 0.967 120.741 119.950 -0.294 0.000 2.512 34 F HA 0.105 4.632 4.527 0.000 0.000 0.296 34 F C 2.129 177.883 175.800 -0.077 0.000 1.110 34 F CA 0.597 58.498 58.000 -0.165 0.000 1.446 34 F CB -0.019 38.895 39.000 -0.143 0.000 1.092 34 F HN 0.063 nan 8.300 nan 0.000 0.554 35 E N -0.219 120.016 120.200 0.058 0.000 2.051 35 E HA -0.073 4.277 4.350 0.000 0.000 0.189 35 E C 1.999 178.627 176.600 0.046 0.000 0.979 35 E CA 1.680 58.134 56.400 0.089 0.000 0.803 35 E CB -0.341 29.435 29.700 0.128 0.000 0.761 35 E HN 0.394 nan 8.360 nan 0.000 0.451 36 S N -0.657 115.043 115.700 -0.001 0.000 2.733 36 S HA 0.098 4.568 4.470 0.000 0.000 0.247 36 S C 0.534 175.121 174.600 -0.021 0.000 1.043 36 S CA 0.091 58.301 58.200 0.017 0.000 1.066 36 S CB 0.264 63.501 63.200 0.061 0.000 1.045 36 S HN 0.054 nan 8.310 nan 0.000 0.586 37 N N 1.151 119.763 118.700 -0.147 0.000 2.725 37 N HA -0.221 4.519 4.740 0.000 0.000 0.249 37 N C -0.442 175.030 175.510 -0.062 0.000 1.103 37 N CA 0.899 53.807 53.050 -0.236 0.000 0.707 37 N CB -2.239 36.176 38.487 -0.120 0.000 1.043 37 N HN 0.518 nan 8.380 nan 0.000 0.553 38 F N -3.617 116.309 119.950 -0.040 0.000 2.953 38 F HA -0.265 4.262 4.527 -0.000 0.000 0.292 38 F C 0.789 176.653 175.800 0.107 0.000 0.747 38 F CA 0.744 58.760 58.000 0.026 0.000 1.222 38 F CB -2.120 36.920 39.000 0.068 0.000 1.457 38 F HN 0.405 nan 8.300 nan 0.000 0.383 39 N N 0.944 119.778 118.700 0.224 0.000 2.439 39 N HA 0.271 5.011 4.740 0.000 0.000 0.249 39 N C 1.220 176.820 175.510 0.150 0.000 1.003 39 N CA 0.667 53.817 53.050 0.167 0.000 0.942 39 N CB 1.156 39.703 38.487 0.101 0.000 1.115 39 N HN 0.214 nan 8.380 nan 0.000 0.505 40 T N 0.684 115.342 114.554 0.172 0.000 2.929 40 T HA -0.130 4.220 4.350 0.000 0.000 0.271 40 T C 0.866 175.633 174.700 0.112 0.000 1.085 40 T CA 1.152 63.341 62.100 0.149 0.000 1.125 40 T CB 0.016 68.984 68.868 0.167 0.000 0.874 40 T HN 0.401 nan 8.240 nan 0.000 0.494 41 Q N 0.808 120.665 119.800 0.095 0.000 2.280 41 Q HA 0.513 4.853 4.340 0.000 0.000 0.201 41 Q C 0.778 176.822 176.000 0.074 0.000 0.890 41 Q CA 0.075 55.928 55.803 0.083 0.000 0.947 41 Q CB 0.086 28.862 28.738 0.063 0.000 1.081 41 Q HN 0.741 nan 8.270 nan 0.000 0.502 42 A N 1.888 124.750 122.820 0.071 0.000 2.520 42 A HA 0.349 4.669 4.320 0.000 0.000 0.245 42 A C 0.373 177.964 177.584 0.012 0.000 1.072 42 A CA 0.273 52.336 52.037 0.043 0.000 0.761 42 A CB 0.013 19.041 19.000 0.048 0.000 1.004 42 A HN 0.230 nan 8.150 nan 0.000 0.499 43 T N 0.645 115.176 114.554 -0.038 0.000 2.893 43 T HA 0.662 5.012 4.350 0.000 0.000 0.293 43 T C -0.908 173.722 174.700 -0.115 0.000 1.027 43 T CA -1.051 60.960 62.100 -0.147 0.000 0.988 43 T CB 1.455 70.195 68.868 -0.214 0.000 1.043 43 T HN 0.546 nan 8.240 nan 0.000 0.461 44 N N 1.546 120.161 118.700 -0.142 0.000 2.371 44 N HA 0.324 5.064 4.740 0.000 0.000 0.291 44 N C -0.994 174.462 175.510 -0.090 0.000 1.053 44 N CA -0.688 52.314 53.050 -0.080 0.000 0.870 44 N CB 3.199 41.668 38.487 -0.029 0.000 1.503 44 N HN 0.646 nan 8.380 nan 0.000 0.485 45 R N 1.649 122.111 120.500 -0.063 0.000 2.490 45 R HA 0.266 4.606 4.340 0.000 0.000 0.278 45 R C -0.572 175.719 176.300 -0.014 0.000 1.069 45 R CA -0.137 55.936 56.100 -0.045 0.000 1.080 45 R CB 0.604 30.886 30.300 -0.031 0.000 1.030 45 R HN 0.519 nan 8.270 nan 0.000 0.491 46 N N -0.059 118.641 118.700 0.000 0.000 2.459 46 N HA 0.195 4.935 4.740 0.000 0.000 0.288 46 N C 0.390 175.910 175.510 0.015 0.000 1.186 46 N CA -0.631 52.429 53.050 0.018 0.000 0.917 46 N CB 1.687 40.197 38.487 0.038 0.000 1.219 46 N HN 0.483 nan 8.380 nan 0.000 0.525 47 T N -0.530 114.036 114.554 0.019 0.000 2.721 47 T HA -0.211 4.139 4.350 0.000 0.000 0.268 47 T C 0.960 175.668 174.700 0.013 0.000 1.038 47 T CA 1.755 63.865 62.100 0.016 0.000 1.145 47 T CB -0.394 68.486 68.868 0.019 0.000 0.858 47 T HN 0.732 nan 8.240 nan 0.000 0.459 48 D N 0.401 120.812 120.400 0.018 0.000 2.349 48 D HA 0.195 4.836 4.640 0.000 0.000 0.224 48 D C 1.535 177.832 176.300 -0.005 0.000 1.029 48 D CA 0.754 54.758 54.000 0.007 0.000 0.879 48 D CB -0.701 40.107 40.800 0.012 0.000 0.906 48 D HN 0.492 nan 8.370 nan 0.000 0.528 49 G N 0.139 108.940 108.800 0.001 0.000 2.199 49 G HA2 -0.310 3.650 3.960 0.000 0.000 0.254 49 G HA3 -0.310 3.650 3.960 0.000 0.000 0.254 49 G C 0.513 175.417 174.900 0.006 0.000 0.982 49 G CA 0.540 45.639 45.100 -0.000 0.000 0.632 49 G HN 0.847 nan 8.290 nan 0.000 0.529 50 S N -0.556 115.150 115.700 0.010 0.000 2.617 50 S HA 0.689 5.159 4.470 0.000 0.000 0.259 50 S C 0.085 174.708 174.600 0.037 0.000 1.301 50 S CA 0.858 59.080 58.200 0.036 0.000 0.984 50 S CB 1.869 65.092 63.200 0.039 0.000 0.954 50 S HN 0.723 nan 8.310 nan 0.000 0.572 51 T N 1.052 115.644 114.554 0.063 0.000 2.912 51 T HA 0.432 4.782 4.350 0.000 0.000 0.299 51 T C -1.664 172.999 174.700 -0.063 0.000 1.052 51 T CA -0.674 61.369 62.100 -0.096 0.000 0.996 51 T CB 1.421 70.096 68.868 -0.321 0.000 1.070 51 T HN 0.627 nan 8.240 nan 0.000 0.465 52 D N 1.891 122.218 120.400 -0.122 0.000 2.232 52 D HA 0.353 4.993 4.640 0.000 0.000 0.242 52 D C -0.914 175.313 176.300 -0.120 0.000 1.093 52 D CA 0.096 54.101 54.000 0.009 0.000 0.845 52 D CB 0.870 41.698 40.800 0.048 0.000 1.124 52 D HN 0.403 nan 8.370 nan 0.000 0.467 53 Y N 0.656 121.016 120.300 0.099 0.000 2.364 53 Y HA 0.505 5.055 4.550 -0.000 0.000 0.340 53 Y C 1.186 177.136 175.900 0.084 0.000 0.975 53 Y CA -0.241 57.909 58.100 0.084 0.000 1.089 53 Y CB 2.036 40.543 38.460 0.078 0.000 1.192 53 Y HN 0.640 nan 8.280 nan 0.000 0.454 54 G N 1.864 110.784 108.800 0.201 0.000 2.660 54 G HA2 -0.294 3.666 3.960 0.000 0.000 0.215 54 G HA3 -0.294 3.666 3.960 0.000 0.000 0.215 54 G C 0.410 175.378 174.900 0.113 0.000 1.345 54 G CA -0.138 45.053 45.100 0.150 0.000 0.877 54 G HN 0.739 nan 8.290 nan 0.000 0.549 55 I N -0.120 120.500 120.570 0.083 0.000 2.335 55 I HA 0.045 4.215 4.170 0.000 0.000 0.251 55 I C 2.004 178.141 176.117 0.033 0.000 1.129 55 I CA 1.963 63.294 61.300 0.051 0.000 1.402 55 I CB -0.138 37.857 38.000 -0.009 0.000 1.069 55 I HN 0.405 nan 8.210 nan 0.000 0.424 56 L N 0.326 121.584 121.223 0.060 0.000 3.014 56 L HA 0.249 4.589 4.340 0.000 0.000 0.263 56 L C 0.007 177.072 176.870 0.325 0.000 1.207 56 L CA -0.166 54.738 54.840 0.106 0.000 1.017 56 L CB 0.092 42.153 42.059 0.003 0.000 1.360 56 L HN 0.133 nan 8.230 nan 0.000 0.560 57 Q N 1.019 120.955 119.800 0.226 0.000 2.453 57 Q HA -0.173 4.167 4.340 0.000 0.000 0.330 57 Q C -0.289 175.851 176.000 0.233 0.000 1.417 57 Q CA 0.999 56.931 55.803 0.214 0.000 0.902 57 Q CB -1.638 27.215 28.738 0.192 0.000 1.154 57 Q HN 0.499 nan 8.270 nan 0.000 0.395 58 I N 1.015 121.733 120.570 0.246 0.000 2.395 58 I HA 0.137 4.307 4.170 0.000 0.000 0.289 58 I C 1.174 177.483 176.117 0.321 0.000 1.023 58 I CA -0.196 61.231 61.300 0.213 0.000 1.350 58 I CB 0.870 38.967 38.000 0.162 0.000 1.409 58 I HN 0.135 nan 8.210 nan 0.000 0.507 59 N N 3.745 122.676 118.700 0.384 0.000 2.472 59 N HA 0.025 4.765 4.740 0.000 0.000 0.277 59 N C 0.950 176.706 175.510 0.410 0.000 1.081 59 N CA -0.106 53.187 53.050 0.405 0.000 0.973 59 N CB 1.346 40.080 38.487 0.412 0.000 1.105 59 N HN 0.716 nan 8.380 nan 0.000 0.470 60 S N 3.424 119.318 115.700 0.323 0.000 2.515 60 S HA -0.091 4.379 4.470 0.000 0.000 0.231 60 S C 1.685 176.302 174.600 0.028 0.000 0.987 60 S CA 0.346 58.667 58.200 0.203 0.000 0.936 60 S CB -0.018 63.338 63.200 0.260 0.000 0.766 60 S HN 0.719 nan 8.310 nan 0.000 0.528 61 R N -0.549 119.920 120.500 -0.052 0.000 2.189 61 R HA 0.044 4.384 4.340 0.000 0.000 0.218 61 R C 1.128 177.028 176.300 -0.667 0.000 1.074 61 R CA 1.306 57.166 56.100 -0.400 0.000 0.991 61 R CB -0.064 29.917 30.300 -0.532 0.000 0.883 61 R HN 0.609 nan 8.270 nan 0.000 0.457 62 W N -2.411 118.775 121.300 -0.190 0.000 3.178 62 W HA 0.234 4.894 4.660 0.000 0.000 0.241 62 W C 1.151 177.315 176.519 -0.591 0.000 1.122 62 W CA -0.634 56.395 57.345 -0.528 0.000 1.595 62 W CB -0.123 28.808 29.460 -0.881 0.000 0.918 62 W HN -0.017 nan 8.180 nan 0.000 0.700 63 W N -0.150 121.272 121.300 0.203 0.000 2.842 63 W HA 0.259 4.919 4.660 -0.000 0.000 0.267 63 W C 0.650 177.204 176.519 0.058 0.000 1.219 63 W CA 0.030 57.450 57.345 0.124 0.000 1.458 63 W CB -0.020 29.510 29.460 0.116 0.000 1.006 63 W HN -0.311 nan 8.180 nan 0.000 0.603 64 c N -0.537 118.187 118.600 0.207 0.000 3.090 64 c HA 0.566 5.136 4.570 0.000 0.000 0.305 64 c C -0.527 173.565 174.090 0.003 0.000 1.292 64 c CA -1.266 55.111 56.329 0.079 0.000 1.482 64 c CB 1.133 43.660 42.510 0.029 0.000 1.897 64 c HN 0.134 nan 8.230 nan 0.000 0.469 65 N N 1.565 120.247 118.700 -0.031 0.000 2.426 65 N HA 0.244 4.984 4.740 0.000 0.000 0.257 65 N C 0.390 175.854 175.510 -0.076 0.000 1.002 65 N CA 0.017 53.039 53.050 -0.047 0.000 0.942 65 N CB 1.219 39.685 38.487 -0.035 0.000 1.112 65 N HN 0.923 nan 8.380 nan 0.000 0.499 66 D N 2.389 122.751 120.400 -0.064 0.000 2.340 66 D HA 0.112 4.752 4.640 0.000 0.000 0.220 66 D C 1.121 177.402 176.300 -0.031 0.000 1.039 66 D CA 0.560 54.523 54.000 -0.062 0.000 0.866 66 D CB -0.284 40.521 40.800 0.008 0.000 0.913 66 D HN 0.685 nan 8.370 nan 0.000 0.523 67 G N 0.670 109.451 108.800 -0.031 0.000 2.179 67 G HA2 -0.341 3.619 3.960 0.000 0.000 0.260 67 G HA3 -0.341 3.619 3.960 0.000 0.000 0.260 67 G C 0.941 175.832 174.900 -0.015 0.000 0.977 67 G CA 0.189 45.276 45.100 -0.022 0.000 0.641 67 G HN 0.458 nan 8.290 nan 0.000 0.533 68 R N -0.183 120.310 120.500 -0.012 0.000 2.616 68 R HA 0.224 4.564 4.340 0.000 0.000 0.427 68 R C -0.489 175.800 176.300 -0.019 0.000 1.030 68 R CA 0.101 56.195 56.100 -0.010 0.000 1.133 68 R CB 0.919 31.220 30.300 0.002 0.000 1.444 68 R HN 0.221 nan 8.270 nan 0.000 0.578 69 T N 2.748 117.284 114.554 -0.031 0.000 2.842 69 T HA 0.293 4.643 4.350 0.000 0.000 0.308 69 T C -2.553 172.114 174.700 -0.055 0.000 1.041 69 T CA -1.455 60.616 62.100 -0.049 0.000 0.964 69 T CB 1.945 70.775 68.868 -0.062 0.000 0.972 69 T HN -0.117 nan 8.240 nan 0.000 0.460 70 P HA 0.225 nan 4.420 nan 0.000 0.261 70 P C 0.989 178.248 177.300 -0.068 0.000 1.183 70 P CA 0.751 63.819 63.100 -0.052 0.000 0.761 70 P CB 0.236 31.908 31.700 -0.047 0.000 0.785 71 G N 2.407 111.170 108.800 -0.061 0.000 2.273 71 G HA2 -0.279 3.681 3.960 0.000 0.000 0.280 71 G HA3 -0.279 3.681 3.960 0.000 0.000 0.280 71 G C 0.432 175.277 174.900 -0.092 0.000 1.047 71 G CA 0.215 45.274 45.100 -0.069 0.000 0.869 71 G HN 0.763 nan 8.290 nan 0.000 0.502 72 S N -0.691 114.957 115.700 -0.086 0.000 2.596 72 S HA 0.158 4.628 4.470 0.000 0.000 0.298 72 S C 2.085 176.623 174.600 -0.102 0.000 1.255 72 S CA 0.653 58.792 58.200 -0.102 0.000 1.083 72 S CB 0.310 63.467 63.200 -0.072 0.000 0.837 72 S HN 0.544 nan 8.310 nan 0.000 0.499 73 R N 3.668 124.078 120.500 -0.149 0.000 2.073 73 R HA -0.095 4.245 4.340 0.000 0.000 0.234 73 R C 0.834 177.089 176.300 -0.076 0.000 1.134 73 R CA 0.937 56.962 56.100 -0.126 0.000 0.952 73 R CB -0.487 29.704 30.300 -0.182 0.000 0.850 73 R HN 0.843 nan 8.270 nan 0.000 0.433 74 N N 0.751 119.413 118.700 -0.063 0.000 2.686 74 N HA -0.180 4.560 4.740 0.000 0.000 0.261 74 N C 0.199 175.732 175.510 0.038 0.000 1.001 74 N CA 0.265 53.316 53.050 0.001 0.000 0.764 74 N CB -0.940 37.545 38.487 -0.003 0.000 0.898 74 N HN 0.261 nan 8.380 nan 0.000 0.544 75 L N -1.331 119.910 121.223 0.030 0.000 2.275 75 L HA -0.113 4.227 4.340 0.000 0.000 0.215 75 L C 2.006 179.026 176.870 0.250 0.000 1.119 75 L CA 0.991 55.875 54.840 0.074 0.000 0.790 75 L CB -0.170 41.793 42.059 -0.160 0.000 0.919 75 L HN 0.475 nan 8.230 nan 0.000 0.443 76 c N -0.100 118.691 118.600 0.319 0.000 2.626 76 c HA 0.122 4.692 4.570 0.000 0.000 0.266 76 c C 0.940 175.107 174.090 0.128 0.000 1.317 76 c CA -0.637 55.834 56.329 0.237 0.000 1.716 76 c CB -1.444 41.207 42.510 0.235 0.000 1.819 76 c HN 0.594 nan 8.230 nan 0.000 0.578 77 N N 1.729 120.489 118.700 0.099 0.000 2.696 77 N HA -0.183 4.557 4.740 0.000 0.000 0.256 77 N C -0.653 174.881 175.510 0.041 0.000 1.031 77 N CA 1.470 54.554 53.050 0.056 0.000 0.730 77 N CB -1.277 37.240 38.487 0.050 0.000 0.894 77 N HN 0.763 nan 8.380 nan 0.000 0.544 78 I N -4.034 116.558 120.570 0.037 0.000 2.827 78 I HA 0.631 4.801 4.170 0.000 0.000 0.298 78 I C -2.793 173.317 176.117 -0.013 0.000 1.235 78 I CA -2.342 58.966 61.300 0.013 0.000 1.021 78 I CB 2.864 40.874 38.000 0.017 0.000 1.259 78 I HN -0.286 nan 8.210 nan 0.000 0.427 79 P HA 0.168 nan 4.420 nan 0.000 0.275 79 P C 0.515 177.742 177.300 -0.120 0.000 1.227 79 P CA -0.247 62.812 63.100 -0.068 0.000 0.781 79 P CB 1.085 32.753 31.700 -0.053 0.000 0.906 80 c N 1.468 119.932 118.600 -0.226 0.000 2.410 80 c HA -0.135 4.435 4.570 0.000 0.000 0.281 80 c C 2.835 176.698 174.090 -0.378 0.000 1.318 80 c CA 1.806 57.858 56.329 -0.462 0.000 1.776 80 c CB -1.915 39.991 42.510 -1.007 0.000 1.942 80 c HN 0.704 nan 8.230 nan 0.000 0.508 81 S N 1.667 117.241 115.700 -0.209 0.000 2.442 81 S HA -0.047 4.423 4.470 0.000 0.000 0.236 81 S C 1.861 176.437 174.600 -0.039 0.000 1.007 81 S CA 1.189 59.340 58.200 -0.083 0.000 0.965 81 S CB -0.434 62.743 63.200 -0.039 0.000 0.773 81 S HN 0.644 nan 8.310 nan 0.000 0.504 82 A N 1.633 124.424 122.820 -0.048 0.000 2.067 82 A HA 0.242 4.562 4.320 0.000 0.000 0.219 82 A C 2.074 179.656 177.584 -0.004 0.000 1.158 82 A CA 0.917 52.942 52.037 -0.019 0.000 0.661 82 A CB -0.665 18.323 19.000 -0.019 0.000 0.801 82 A HN 0.587 nan 8.150 nan 0.000 0.452 83 L N -0.917 120.303 121.223 -0.006 0.000 2.599 83 L HA 0.161 4.501 4.340 0.000 0.000 0.230 83 L C 0.215 177.136 176.870 0.086 0.000 1.141 83 L CA 0.156 55.020 54.840 0.040 0.000 0.877 83 L CB -0.053 42.047 42.059 0.069 0.000 1.009 83 L HN 0.267 nan 8.230 nan 0.000 0.447 84 L N -0.345 120.925 121.223 0.078 0.000 2.825 84 L HA 0.298 4.638 4.340 0.000 0.000 0.236 84 L C 0.018 176.929 176.870 0.068 0.000 1.301 84 L CA 0.002 54.903 54.840 0.100 0.000 0.977 84 L CB 0.638 42.775 42.059 0.129 0.000 1.300 84 L HN -0.017 nan 8.230 nan 0.000 0.486 85 S N -1.219 114.518 115.700 0.062 0.000 2.569 85 S HA 0.311 4.781 4.470 0.000 0.000 0.280 85 S C 0.976 175.615 174.600 0.066 0.000 1.111 85 S CA -0.172 58.058 58.200 0.050 0.000 0.887 85 S CB 1.852 65.073 63.200 0.036 0.000 1.095 85 S HN 0.409 nan 8.310 nan 0.000 0.476 86 S N 1.581 117.311 115.700 0.050 0.000 2.481 86 S HA -0.004 4.466 4.470 0.000 0.000 0.231 86 S C 0.401 175.064 174.600 0.105 0.000 0.996 86 S CA 0.496 58.727 58.200 0.052 0.000 0.942 86 S CB -0.361 62.824 63.200 -0.026 0.000 0.768 86 S HN 0.731 nan 8.310 nan 0.000 0.520 87 D N 2.112 122.559 120.400 0.079 0.000 2.316 87 D HA 0.164 4.804 4.640 0.000 0.000 0.245 87 D C 1.019 177.341 176.300 0.037 0.000 1.171 87 D CA -0.638 53.412 54.000 0.083 0.000 0.856 87 D CB 0.816 41.651 40.800 0.059 0.000 1.090 87 D HN 0.463 nan 8.370 nan 0.000 0.476 88 I N 0.962 121.515 120.570 -0.029 0.000 3.735 88 I HA 0.004 4.174 4.170 0.000 0.000 0.310 88 I C 1.132 177.053 176.117 -0.326 0.000 1.270 88 I CA -0.244 60.937 61.300 -0.199 0.000 1.207 88 I CB -0.136 37.658 38.000 -0.344 0.000 1.013 88 I HN 0.088 nan 8.210 nan 0.000 0.452 89 T N 2.044 116.471 114.554 -0.213 0.000 2.635 89 T HA -0.222 4.128 4.350 0.000 0.000 0.267 89 T C 2.162 176.797 174.700 -0.107 0.000 1.040 89 T CA 2.240 64.269 62.100 -0.118 0.000 1.156 89 T CB -0.298 68.628 68.868 0.097 0.000 0.863 89 T HN 0.639 nan 8.240 nan 0.000 0.430 90 A N 1.141 123.923 122.820 -0.063 0.000 1.933 90 A HA -0.084 4.236 4.320 0.000 0.000 0.218 90 A C 2.634 180.175 177.584 -0.071 0.000 1.175 90 A CA 1.962 53.971 52.037 -0.047 0.000 0.628 90 A CB -0.855 18.134 19.000 -0.019 0.000 0.814 90 A HN 0.440 nan 8.150 nan 0.000 0.444 91 S N -0.438 115.207 115.700 -0.091 0.000 2.356 91 S HA -0.131 4.339 4.470 0.000 0.000 0.223 91 S C 1.910 176.410 174.600 -0.166 0.000 1.032 91 S CA 1.454 59.599 58.200 -0.092 0.000 1.005 91 S CB -0.464 62.685 63.200 -0.084 0.000 0.867 91 S HN 0.353 nan 8.310 nan 0.000 0.449 92 V N 2.962 122.715 119.914 -0.269 0.000 2.343 92 V HA -0.173 3.947 4.120 0.000 0.000 0.247 92 V C 2.098 178.005 176.094 -0.311 0.000 1.051 92 V CA 1.617 63.695 62.300 -0.370 0.000 1.036 92 V CB -0.806 30.745 31.823 -0.454 0.000 0.654 92 V HN 0.413 nan 8.190 nan 0.000 0.451 93 N N -0.666 117.913 118.700 -0.203 0.000 2.166 93 N HA -0.165 4.575 4.740 0.000 0.000 0.186 93 N C 1.821 177.258 175.510 -0.121 0.000 1.019 93 N CA 1.669 54.627 53.050 -0.152 0.000 0.856 93 N CB -0.843 37.600 38.487 -0.073 0.000 0.993 93 N HN 0.562 nan 8.380 nan 0.000 0.426 94 c N 0.816 119.361 118.600 -0.093 0.000 2.446 94 c HA 0.157 4.727 4.570 0.000 0.000 0.277 94 c C 2.751 176.771 174.090 -0.117 0.000 1.275 94 c CA 0.956 57.245 56.329 -0.067 0.000 1.727 94 c CB -1.191 41.304 42.510 -0.025 0.000 2.010 94 c HN 0.465 nan 8.230 nan 0.000 0.486 95 A N 0.404 123.173 122.820 -0.085 0.000 1.908 95 A HA -0.206 4.114 4.320 0.000 0.000 0.218 95 A C 2.208 179.778 177.584 -0.023 0.000 1.181 95 A CA 1.944 54.020 52.037 0.065 0.000 0.627 95 A CB -0.619 18.338 19.000 -0.071 0.000 0.818 95 A HN 0.759 nan 8.150 nan 0.000 0.445 96 K N -0.496 119.743 120.400 -0.268 0.000 2.097 96 K HA -0.172 4.148 4.320 0.000 0.000 0.206 96 K C 2.220 178.829 176.600 0.016 0.000 1.049 96 K CA 1.676 57.772 56.287 -0.320 0.000 0.933 96 K CB -0.138 31.994 32.500 -0.613 0.000 0.717 96 K HN 0.529 nan 8.250 nan 0.000 0.442 97 K N 1.240 121.632 120.400 -0.013 0.000 2.025 97 K HA -0.111 4.209 4.320 0.000 0.000 0.207 97 K C 2.039 178.647 176.600 0.014 0.000 1.049 97 K CA 1.169 57.485 56.287 0.049 0.000 0.933 97 K CB -0.053 32.486 32.500 0.066 0.000 0.714 97 K HN 0.017 nan 8.250 nan 0.000 0.438 98 I N 0.427 120.883 120.570 -0.191 0.000 2.127 98 I HA -0.276 3.894 4.170 0.000 0.000 0.241 98 I C 2.299 178.373 176.117 -0.072 0.000 1.075 98 I CA 1.049 62.115 61.300 -0.388 0.000 1.334 98 I CB -0.256 37.263 38.000 -0.802 0.000 1.040 98 I HN 0.064 nan 8.210 nan 0.000 0.405 99 V N -0.043 119.942 119.914 0.118 0.000 2.759 99 V HA -0.206 3.914 4.120 0.000 0.000 0.256 99 V C 2.137 178.371 176.094 0.233 0.000 1.080 99 V CA 1.955 64.395 62.300 0.234 0.000 1.101 99 V CB -0.142 31.958 31.823 0.461 0.000 0.698 99 V HN 0.377 nan 8.190 nan 0.000 0.477 100 S N -0.370 115.462 115.700 0.221 0.000 2.607 100 S HA 0.057 4.527 4.470 0.000 0.000 0.224 100 S C 0.327 175.003 174.600 0.126 0.000 0.969 100 S CA 0.517 58.830 58.200 0.188 0.000 0.927 100 S CB -0.187 63.134 63.200 0.201 0.000 0.772 100 S HN 0.797 nan 8.310 nan 0.000 0.533 101 D N -2.028 118.439 120.400 0.112 0.000 2.825 101 D HA 0.543 5.183 4.640 0.000 0.000 0.327 101 D C 0.615 176.955 176.300 0.066 0.000 1.277 101 D CA 0.626 54.678 54.000 0.087 0.000 0.950 101 D CB 0.528 41.387 40.800 0.098 0.000 1.438 101 D HN 0.132 nan 8.370 nan 0.000 0.526 102 G N 0.860 109.687 108.800 0.045 0.000 2.583 102 G HA2 -0.280 3.680 3.960 0.000 0.000 0.292 102 G HA3 -0.280 3.680 3.960 0.000 0.000 0.292 102 G C 0.351 175.260 174.900 0.014 0.000 1.203 102 G CA 0.758 45.867 45.100 0.015 0.000 0.987 102 G HN 0.958 nan 8.290 nan 0.000 0.554 103 N N 2.258 120.952 118.700 -0.010 0.000 2.320 103 N HA 0.455 5.195 4.740 0.000 0.000 0.237 103 N C 1.391 176.913 175.510 0.019 0.000 1.129 103 N CA 1.340 54.394 53.050 0.008 0.000 0.854 103 N CB -0.056 38.427 38.487 -0.006 0.000 1.083 103 N HN 2.282 nan 8.380 nan 0.000 0.504 104 G N 1.747 110.566 108.800 0.030 0.000 2.596 104 G HA2 -0.387 3.573 3.960 0.000 0.000 0.295 104 G HA3 -0.387 3.573 3.960 0.000 0.000 0.295 104 G C 0.781 175.584 174.900 -0.163 0.000 1.240 104 G CA 0.578 45.710 45.100 0.053 0.000 0.985 104 G HN 0.315 nan 8.290 nan 0.000 0.555 105 M N 1.641 120.917 119.600 -0.540 0.000 2.630 105 M HA 0.003 4.483 4.480 0.000 0.000 0.254 105 M C 2.060 178.130 176.300 -0.384 0.000 1.092 105 M CA 0.744 55.513 55.300 -0.884 0.000 1.087 105 M CB -0.423 30.746 32.600 -2.385 0.000 1.453 105 M HN 0.474 nan 8.290 nan 0.000 0.509 106 N N 1.105 119.756 118.700 -0.082 0.000 2.443 106 N HA -0.096 4.644 4.740 0.000 0.000 0.184 106 N C 1.606 177.112 175.510 -0.007 0.000 1.037 106 N CA 1.134 54.267 53.050 0.139 0.000 0.896 106 N CB -0.114 38.458 38.487 0.141 0.000 0.959 106 N HN 0.358 nan 8.380 nan 0.000 0.442 107 A N 0.260 122.943 122.820 -0.228 0.000 2.076 107 A HA -0.122 4.198 4.320 0.000 0.000 0.220 107 A C 0.575 177.787 177.584 -0.620 0.000 1.160 107 A CA 0.640 52.368 52.037 -0.516 0.000 0.653 107 A CB -0.236 18.192 19.000 -0.953 0.000 0.801 107 A HN 0.298 nan 8.150 nan 0.000 0.455 108 W N -0.006 121.256 121.300 -0.064 0.000 2.282 108 W HA 0.412 5.072 4.660 -0.000 0.000 0.322 108 W C 0.437 177.020 176.519 0.105 0.000 1.011 108 W CA -0.890 56.458 57.345 0.005 0.000 1.392 108 W CB 0.932 30.366 29.460 -0.042 0.000 1.215 108 W HN -0.046 nan 8.180 nan 0.000 0.394 109 V N 3.293 123.319 119.914 0.186 0.000 2.490 109 V HA -0.294 3.826 4.120 0.000 0.000 0.250 109 V C 2.256 178.430 176.094 0.135 0.000 1.061 109 V CA 2.459 64.842 62.300 0.138 0.000 1.064 109 V CB -0.815 31.051 31.823 0.072 0.000 0.670 109 V HN 0.645 nan 8.190 nan 0.000 0.461 110 A N -0.923 122.000 122.820 0.172 0.000 1.969 110 A HA -0.252 4.068 4.320 0.000 0.000 0.218 110 A C 1.914 179.558 177.584 0.101 0.000 1.169 110 A CA 1.580 53.690 52.037 0.121 0.000 0.635 110 A CB -0.786 18.317 19.000 0.173 0.000 0.810 110 A HN 0.741 nan 8.150 nan 0.000 0.445 111 W N 0.958 122.272 121.300 0.023 0.000 2.335 111 W HA -0.209 4.451 4.660 -0.000 0.000 0.311 111 W C 2.315 178.801 176.519 -0.055 0.000 1.213 111 W CA 2.102 59.420 57.345 -0.044 0.000 1.274 111 W CB -0.168 29.250 29.460 -0.070 0.000 1.148 111 W HN 0.244 nan 8.180 nan 0.000 0.498 112 R N -0.332 120.195 120.500 0.046 0.000 2.091 112 R HA -0.223 4.117 4.340 0.000 0.000 0.238 112 R C 1.924 178.048 176.300 -0.294 0.000 1.136 112 R CA 1.775 57.763 56.100 -0.187 0.000 0.959 112 R CB -0.870 29.451 30.300 0.036 0.000 0.856 112 R HN 0.245 nan 8.270 nan 0.000 0.437 113 N N 0.012 118.592 118.700 -0.200 0.000 2.368 113 N HA -0.044 4.696 4.740 0.000 0.000 0.176 113 N C 1.259 176.588 175.510 -0.302 0.000 1.021 113 N CA 0.849 53.775 53.050 -0.208 0.000 0.888 113 N CB 0.403 38.807 38.487 -0.139 0.000 0.995 113 N HN -0.027 nan 8.380 nan 0.000 0.437 114 R N -1.192 119.069 120.500 -0.399 0.000 2.373 114 R HA 0.341 4.681 4.340 0.000 0.000 0.221 114 R C 0.824 176.864 176.300 -0.432 0.000 0.893 114 R CA 0.180 55.943 56.100 -0.562 0.000 1.049 114 R CB -0.289 29.316 30.300 -1.158 0.000 1.119 114 R HN 0.318 nan 8.270 nan 0.000 0.535 115 c N 0.075 118.395 118.600 -0.467 0.000 2.426 115 c HA 0.266 4.836 4.570 0.000 0.000 0.436 115 c C 1.136 174.892 174.090 -0.556 0.000 1.380 115 c CA -0.500 55.571 56.329 -0.431 0.000 2.446 115 c CB 0.401 42.652 42.510 -0.433 0.000 2.794 115 c HN 0.198 nan 8.230 nan 0.000 0.559 116 K N 1.305 121.078 120.400 -1.046 0.000 2.484 116 K HA 0.317 4.637 4.320 0.000 0.000 0.280 116 K C 1.083 177.450 176.600 -0.389 0.000 1.013 116 K CA 1.306 57.063 56.287 -0.882 0.000 1.029 116 K CB -0.083 31.688 32.500 -1.216 0.000 0.902 116 K HN 0.720 nan 8.250 nan 0.000 0.481 117 G N 2.384 111.064 108.800 -0.201 0.000 2.176 117 G HA2 -0.277 3.683 3.960 0.000 0.000 0.253 117 G HA3 -0.277 3.683 3.960 0.000 0.000 0.253 117 G C 0.194 175.051 174.900 -0.071 0.000 0.979 117 G CA 0.600 45.633 45.100 -0.111 0.000 0.641 117 G HN 0.831 nan 8.290 nan 0.000 0.530 118 T N -2.391 112.127 114.554 -0.061 0.000 2.922 118 T HA 0.569 4.919 4.350 0.000 0.000 0.281 118 T C -0.175 174.555 174.700 0.050 0.000 1.005 118 T CA 0.270 62.371 62.100 0.001 0.000 0.982 118 T CB 2.050 70.938 68.868 0.033 0.000 1.158 118 T HN 0.095 nan 8.240 nan 0.000 0.566 119 D N 1.056 121.498 120.400 0.070 0.000 2.551 119 D HA 0.162 4.802 4.640 0.000 0.000 0.223 119 D C 1.579 177.970 176.300 0.151 0.000 1.144 119 D CA -0.388 53.661 54.000 0.081 0.000 1.025 119 D CB -0.299 40.527 40.800 0.043 0.000 1.085 119 D HN 0.518 nan 8.370 nan 0.000 0.506 120 V N 1.117 121.149 119.914 0.196 0.000 2.759 120 V HA -0.221 3.899 4.120 0.000 0.000 0.256 120 V C 1.918 178.206 176.094 0.323 0.000 1.080 120 V CA 1.135 63.634 62.300 0.332 0.000 1.101 120 V CB -0.809 31.175 31.823 0.269 0.000 0.698 120 V HN 0.370 nan 8.190 nan 0.000 0.477 121 Q N 0.886 120.803 119.800 0.194 0.000 2.197 121 Q HA -0.174 4.166 4.340 0.000 0.000 0.207 121 Q C 2.483 178.551 176.000 0.113 0.000 0.984 121 Q CA 1.894 57.786 55.803 0.149 0.000 0.869 121 Q CB -0.525 28.270 28.738 0.096 0.000 0.906 121 Q HN 0.807 nan 8.270 nan 0.000 0.426 122 A N 0.085 122.938 122.820 0.056 0.000 1.997 122 A HA -0.210 4.110 4.320 0.000 0.000 0.221 122 A C 1.353 178.839 177.584 -0.163 0.000 1.172 122 A CA 1.378 53.360 52.037 -0.092 0.000 0.645 122 A CB -0.998 17.883 19.000 -0.198 0.000 0.813 122 A HN 0.569 nan 8.150 nan 0.000 0.454 123 W N -0.101 121.253 121.300 0.089 0.000 2.595 123 W HA 0.092 4.752 4.660 -0.000 0.000 0.257 123 W C 1.724 178.297 176.519 0.090 0.000 1.267 123 W CA 0.909 58.318 57.345 0.107 0.000 1.300 123 W CB -0.117 29.425 29.460 0.136 0.000 1.120 123 W HN 0.532 nan 8.180 nan 0.000 0.618 124 I N -2.270 118.426 120.570 0.211 0.000 4.082 124 I HA 0.346 4.516 4.170 0.000 0.000 0.337 124 I C 0.965 177.127 176.117 0.076 0.000 1.352 124 I CA -0.601 60.783 61.300 0.140 0.000 1.097 124 I CB -0.304 37.778 38.000 0.137 0.000 1.048 124 I HN -0.338 nan 8.210 nan 0.000 0.393 125 R N 2.216 122.742 120.500 0.043 0.000 2.522 125 R HA 0.281 4.621 4.340 0.000 0.000 0.284 125 R C 1.271 177.577 176.300 0.008 0.000 1.032 125 R CA 1.550 57.658 56.100 0.012 0.000 1.049 125 R CB 0.306 30.593 30.300 -0.021 0.000 0.956 125 R HN 0.584 nan 8.270 nan 0.000 0.422 126 G N 2.543 111.350 108.800 0.011 0.000 2.179 126 G HA2 -0.295 3.665 3.960 0.000 0.000 0.260 126 G HA3 -0.295 3.665 3.960 0.000 0.000 0.260 126 G C -0.069 174.843 174.900 0.020 0.000 0.977 126 G CA 0.140 45.246 45.100 0.010 0.000 0.641 126 G HN 0.655 nan 8.290 nan 0.000 0.533 127 c N 0.470 119.088 118.600 0.029 0.000 2.370 127 c HA 0.720 5.290 4.570 0.000 0.000 0.354 127 c C 0.889 174.996 174.090 0.028 0.000 1.218 127 c CA -0.896 55.453 56.329 0.033 0.000 2.154 127 c CB 0.990 43.527 42.510 0.045 0.000 2.391 127 c HN 0.506 nan 8.230 nan 0.000 0.540 128 R N 2.430 122.944 120.500 0.024 0.000 2.204 128 R HA 0.668 5.008 4.340 0.000 0.000 0.341 128 R C -0.705 175.608 176.300 0.021 0.000 1.035 128 R CA 0.092 56.204 56.100 0.020 0.000 0.887 128 R CB 0.187 30.496 30.300 0.016 0.000 1.114 128 R HN 0.592 nan 8.270 nan 0.000 0.473 129 L N 0.000 121.236 121.223 0.022 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.853 54.840 0.021 0.000 0.813 129 L CB 0.000 42.076 42.059 0.029 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502