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 3pyv_1_K DATA FIRST_RESID 1 DATA SEQUENCE MIQPQTYLEV ADNTGARKIM CIRVLKGSNA KYATVGDVIV ASVKEAIPRG DATA SEQUENCE AVKEGDVVKA VVVRTKKEVK RPDGSAIRFD DNAAVIINNQ LEPRGTRVFG DATA SEQUENCE PVARELREKG FMKIVSLAPE VL 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 0.000 176.361 176.300 0.102 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.483 32.600 -0.195 0.000 1.302 2 I N 3.327 123.971 120.570 0.124 0.000 2.499 2 I HA 0.593 4.763 4.170 -0.000 0.000 0.296 2 I C -0.107 176.098 176.117 0.146 0.000 0.992 2 I CA 0.440 61.808 61.300 0.113 0.000 1.297 2 I CB 1.555 39.598 38.000 0.073 0.000 1.410 2 I HN 0.743 nan 8.210 nan 0.000 0.507 3 Q N 6.644 126.511 119.800 0.112 0.000 2.482 3 Q HA 0.414 4.754 4.340 -0.000 0.000 0.286 3 Q C -2.688 173.340 176.000 0.047 0.000 1.007 3 Q CA -1.399 54.446 55.803 0.070 0.000 0.801 3 Q CB 2.092 30.874 28.738 0.073 0.000 1.455 3 Q HN 0.206 nan 8.270 nan 0.000 0.398 4 P HA -0.307 nan 4.420 nan 0.000 0.223 4 P C 0.718 178.044 177.300 0.044 0.000 1.073 4 P CA 2.387 65.497 63.100 0.018 0.000 1.008 4 P CB 0.170 31.868 31.700 -0.003 0.000 0.760 5 Q N -1.848 117.983 119.800 0.052 0.000 2.482 5 Q HA 0.044 4.384 4.340 -0.000 0.000 0.209 5 Q C -0.055 176.031 176.000 0.143 0.000 0.961 5 Q CA 0.529 56.382 55.803 0.083 0.000 0.945 5 Q CB -0.918 27.855 28.738 0.058 0.000 1.012 5 Q HN 0.214 nan 8.270 nan 0.000 0.515 6 T N 1.151 115.781 114.554 0.126 0.000 2.940 6 T HA -0.012 4.338 4.350 -0.000 0.000 0.309 6 T C -0.601 174.261 174.700 0.270 0.000 1.056 6 T CA 0.211 62.406 62.100 0.158 0.000 1.137 6 T CB 0.158 69.092 68.868 0.109 0.000 0.976 6 T HN 0.032 nan 8.240 nan 0.000 0.547 7 Y N 2.661 122.962 120.300 0.003 0.000 2.308 7 Y HA 0.394 4.944 4.550 0.000 0.000 0.329 7 Y C 0.143 176.038 175.900 -0.008 0.000 1.111 7 Y CA -1.391 56.706 58.100 -0.005 0.000 1.179 7 Y CB 0.685 39.141 38.460 -0.007 0.000 1.201 7 Y HN 0.281 nan 8.280 nan 0.000 0.483 8 L N 3.172 124.419 121.223 0.040 0.000 2.329 8 L HA 0.312 4.652 4.340 -0.000 0.000 0.279 8 L C 0.058 176.911 176.870 -0.028 0.000 1.014 8 L CA -1.140 53.702 54.840 0.003 0.000 0.814 8 L CB 1.535 43.574 42.059 -0.034 0.000 1.257 8 L HN 0.575 nan 8.230 nan 0.000 0.424 9 E N 1.665 121.851 120.200 -0.024 0.000 2.344 9 E HA 0.167 4.517 4.350 -0.000 0.000 0.270 9 E C -0.867 175.675 176.600 -0.098 0.000 1.021 9 E CA -0.125 56.240 56.400 -0.058 0.000 0.887 9 E CB 0.938 30.600 29.700 -0.064 0.000 0.997 9 E HN 0.267 nan 8.360 nan 0.000 0.429 10 V N 5.038 124.885 119.914 -0.113 0.000 2.432 10 V HA 0.301 4.421 4.120 -0.000 0.000 0.271 10 V C 1.059 177.040 176.094 -0.188 0.000 1.046 10 V CA 0.502 62.728 62.300 -0.123 0.000 0.945 10 V CB 0.799 32.565 31.823 -0.095 0.000 0.992 10 V HN 0.873 nan 8.190 nan 0.000 0.471 11 A N 3.550 126.264 122.820 -0.176 0.000 2.147 11 A HA 0.125 4.445 4.320 -0.000 0.000 0.211 11 A C 0.985 178.458 177.584 -0.185 0.000 1.160 11 A CA 0.587 52.480 52.037 -0.240 0.000 0.781 11 A CB -0.211 18.686 19.000 -0.172 0.000 0.842 11 A HN 0.890 nan 8.150 nan 0.000 0.475 12 D N -0.203 120.181 120.400 -0.027 0.000 2.440 12 D HA 0.204 4.844 4.640 -0.000 0.000 0.282 12 D C 0.198 176.703 176.300 0.342 0.000 1.189 12 D CA 0.166 54.280 54.000 0.191 0.000 1.105 12 D CB -0.187 40.674 40.800 0.101 0.000 1.173 12 D HN 0.153 nan 8.370 nan 0.000 0.577 13 N N -2.571 116.295 118.700 0.276 0.000 2.365 13 N HA 0.091 4.831 4.740 -0.000 0.000 0.257 13 N C 0.061 175.630 175.510 0.099 0.000 1.287 13 N CA -0.348 52.838 53.050 0.228 0.000 0.882 13 N CB 0.053 38.648 38.487 0.181 0.000 1.250 13 N HN 0.224 nan 8.380 nan 0.000 0.507 14 T N -0.215 114.378 114.554 0.065 0.000 3.052 14 T HA 0.082 4.432 4.350 -0.000 0.000 0.270 14 T C 1.405 176.120 174.700 0.025 0.000 1.147 14 T CA 1.448 63.568 62.100 0.034 0.000 1.089 14 T CB -0.519 68.359 68.868 0.017 0.000 0.875 14 T HN 0.705 nan 8.240 nan 0.000 0.541 15 G N 0.611 109.431 108.800 0.033 0.000 2.141 15 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.231 15 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.231 15 G C 0.085 174.989 174.900 0.006 0.000 0.984 15 G CA -0.204 44.910 45.100 0.023 0.000 0.660 15 G HN 0.906 nan 8.290 nan 0.000 0.525 16 A N -0.267 122.551 122.820 -0.004 0.000 2.301 16 A HA 0.851 5.171 4.320 -0.000 0.000 0.312 16 A C 1.195 178.759 177.584 -0.034 0.000 1.182 16 A CA -0.279 51.743 52.037 -0.025 0.000 0.826 16 A CB 0.794 19.771 19.000 -0.038 0.000 1.134 16 A HN 0.131 nan 8.150 nan 0.000 0.501 17 R N 0.542 121.018 120.500 -0.040 0.000 2.146 17 R HA 0.181 4.521 4.340 -0.000 0.000 0.206 17 R C -0.306 175.957 176.300 -0.062 0.000 1.049 17 R CA 1.050 57.123 56.100 -0.044 0.000 1.029 17 R CB 0.119 30.405 30.300 -0.022 0.000 0.949 17 R HN 0.738 nan 8.270 nan 0.000 0.471 18 K N 1.240 121.588 120.400 -0.086 0.000 2.525 18 K HA 0.351 4.670 4.320 -0.000 0.000 0.254 18 K C -0.613 175.842 176.600 -0.240 0.000 0.934 18 K CA -0.654 55.542 56.287 -0.151 0.000 0.802 18 K CB 2.725 35.142 32.500 -0.139 0.000 1.295 18 K HN -0.098 nan 8.250 nan 0.000 0.433 19 I N 0.021 120.431 120.570 -0.267 0.000 2.646 19 I HA 0.524 4.694 4.170 -0.000 0.000 0.299 19 I C -0.453 175.417 176.117 -0.412 0.000 1.036 19 I CA -1.356 59.766 61.300 -0.298 0.000 1.074 19 I CB 1.519 39.423 38.000 -0.160 0.000 1.258 19 I HN 0.745 nan 8.210 nan 0.000 0.430 20 M N 5.123 124.461 119.600 -0.438 0.000 2.363 20 M HA 0.526 5.006 4.480 -0.000 0.000 0.343 20 M C 0.221 176.473 176.300 -0.080 0.000 1.165 20 M CA -0.155 55.001 55.300 -0.239 0.000 1.046 20 M CB 1.527 34.073 32.600 -0.091 0.000 1.648 20 M HN 0.785 nan 8.290 nan 0.000 0.452 21 C N 2.886 122.182 119.300 -0.007 0.000 2.883 21 C HA 0.136 4.596 4.460 -0.000 0.000 0.347 21 C C 1.312 176.304 174.990 0.003 0.000 1.361 21 C CA 0.132 59.151 59.018 0.001 0.000 2.102 21 C CB 0.074 27.830 27.740 0.026 0.000 2.496 21 C HN 0.987 nan 8.230 nan 0.000 0.758 22 I N -0.139 120.432 120.570 0.002 0.000 4.643 22 I HA 0.298 4.468 4.170 -0.000 0.000 0.299 22 I C 0.111 176.228 176.117 -0.001 0.000 1.128 22 I CA 0.461 61.761 61.300 0.001 0.000 1.368 22 I CB -0.447 37.549 38.000 -0.007 0.000 1.763 22 I HN 0.829 nan 8.210 nan 0.000 0.472 23 R N 0.629 121.128 120.500 -0.002 0.000 2.594 23 R HA 0.537 4.877 4.340 -0.000 0.000 0.265 23 R C -1.585 174.715 176.300 0.000 0.000 1.070 23 R CA -0.376 55.722 56.100 -0.004 0.000 0.909 23 R CB 2.136 32.434 30.300 -0.003 0.000 1.243 23 R HN -0.143 nan 8.270 nan 0.000 0.455 24 V N 5.450 125.363 119.914 -0.001 0.000 2.439 24 V HA 0.430 4.550 4.120 -0.000 0.000 0.282 24 V C -0.291 175.810 176.094 0.013 0.000 1.039 24 V CA -0.427 61.879 62.300 0.010 0.000 0.913 24 V CB 1.285 33.118 31.823 0.017 0.000 0.983 24 V HN 0.899 nan 8.190 nan 0.000 0.460 25 L N 5.245 126.482 121.223 0.023 0.000 2.888 25 L HA 0.318 4.658 4.340 -0.000 0.000 0.237 25 L C 1.170 178.059 176.870 0.033 0.000 1.288 25 L CA -0.089 54.766 54.840 0.026 0.000 1.110 25 L CB -0.551 41.528 42.059 0.033 0.000 1.441 25 L HN 0.781 nan 8.230 nan 0.000 0.474 26 K N -0.107 120.312 120.400 0.031 0.000 2.948 26 K HA 0.304 4.624 4.320 -0.000 0.000 0.323 26 K C 1.313 177.925 176.600 0.021 0.000 1.015 26 K CA 0.286 56.592 56.287 0.032 0.000 1.117 26 K CB -0.130 32.392 32.500 0.037 0.000 1.264 26 K HN 0.158 nan 8.250 nan 0.000 0.486 27 G N 0.054 108.866 108.800 0.019 0.000 2.121 27 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.662 27 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.662 27 G C 0.510 175.413 174.900 0.006 0.000 1.317 27 G CA 0.696 45.804 45.100 0.012 0.000 1.197 27 G HN 0.576 nan 8.290 nan 0.000 0.642 28 S N -0.333 115.368 115.700 0.002 0.000 2.671 28 S HA 0.104 4.574 4.470 -0.000 0.000 0.220 28 S C 0.643 175.238 174.600 -0.008 0.000 0.951 28 S CA 0.564 58.763 58.200 -0.002 0.000 0.932 28 S CB -0.253 62.946 63.200 -0.001 0.000 0.777 28 S HN 1.107 nan 8.310 nan 0.000 0.508 29 N N 0.003 118.696 118.700 -0.012 0.000 3.624 29 N HA 0.043 4.783 4.740 -0.000 0.000 0.131 29 N C -0.694 174.794 175.510 -0.036 0.000 0.987 29 N CA 0.032 53.066 53.050 -0.026 0.000 2.687 29 N CB -0.745 37.727 38.487 -0.025 0.000 1.443 29 N HN 0.261 nan 8.380 nan 0.000 0.765 30 A N 0.903 123.704 122.820 -0.030 0.000 2.450 30 A HA 0.364 4.684 4.320 -0.000 0.000 0.255 30 A C 1.236 178.756 177.584 -0.107 0.000 1.096 30 A CA -0.173 51.847 52.037 -0.030 0.000 0.778 30 A CB 0.707 19.712 19.000 0.008 0.000 1.031 30 A HN 0.389 nan 8.150 nan 0.000 0.494 31 K N 0.563 120.860 120.400 -0.172 0.000 2.097 31 K HA -0.002 4.318 4.320 -0.000 0.000 0.205 31 K C -0.670 175.415 176.600 -0.858 0.000 1.050 31 K CA 1.482 57.442 56.287 -0.545 0.000 0.938 31 K CB -0.101 32.020 32.500 -0.631 0.000 0.718 31 K HN 0.774 nan 8.250 nan 0.000 0.442 32 Y N -1.682 118.626 120.300 0.012 0.000 2.609 32 Y HA 0.618 5.168 4.550 -0.000 0.000 0.342 32 Y C -0.752 175.157 175.900 0.014 0.000 1.058 32 Y CA -1.853 56.255 58.100 0.013 0.000 1.055 32 Y CB 1.590 40.057 38.460 0.012 0.000 1.292 32 Y HN -0.241 nan 8.280 nan 0.000 0.476 33 A N 0.731 123.660 122.820 0.183 0.000 2.342 33 A HA 0.788 5.108 4.320 -0.000 0.000 0.323 33 A C -0.375 177.266 177.584 0.094 0.000 1.125 33 A CA -0.476 51.626 52.037 0.108 0.000 0.785 33 A CB 1.598 20.638 19.000 0.067 0.000 1.221 33 A HN 0.726 nan 8.150 nan 0.000 0.463 34 T N 0.237 114.833 114.554 0.069 0.000 2.718 34 T HA 0.461 4.811 4.350 -0.000 0.000 0.267 34 T C -0.334 174.387 174.700 0.034 0.000 0.957 34 T CA -0.343 61.786 62.100 0.048 0.000 1.025 34 T CB 0.915 69.806 68.868 0.038 0.000 1.355 34 T HN 0.639 nan 8.240 nan 0.000 0.572 35 V N 1.859 121.795 119.914 0.036 0.000 2.583 35 V HA 0.318 4.438 4.120 -0.000 0.000 0.302 35 V C 1.526 177.627 176.094 0.012 0.000 1.033 35 V CA 2.001 64.317 62.300 0.026 0.000 1.194 35 V CB -0.005 31.858 31.823 0.066 0.000 0.879 35 V HN 1.264 nan 8.190 nan 0.000 0.482 36 G N 3.937 112.706 108.800 -0.051 0.000 2.132 36 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.228 36 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.228 36 G C -0.283 174.629 174.900 0.020 0.000 1.000 36 G CA -0.022 45.046 45.100 -0.053 0.000 0.693 36 G HN 0.690 nan 8.290 nan 0.000 0.515 37 D N 0.010 120.402 120.400 -0.013 0.000 2.256 37 D HA 0.557 5.197 4.640 -0.000 0.000 0.246 37 D C 0.581 176.887 176.300 0.010 0.000 1.042 37 D CA -0.074 53.948 54.000 0.036 0.000 0.841 37 D CB 2.189 43.016 40.800 0.045 0.000 1.223 37 D HN 0.710 nan 8.370 nan 0.000 0.470 38 V N 0.041 119.990 119.914 0.057 0.000 2.427 38 V HA 0.692 4.812 4.120 -0.000 0.000 0.286 38 V C 0.228 176.342 176.094 0.032 0.000 1.034 38 V CA -0.725 61.602 62.300 0.045 0.000 0.893 38 V CB 0.752 32.639 31.823 0.106 0.000 0.982 38 V HN 0.497 nan 8.190 nan 0.000 0.452 39 I N 2.359 122.937 120.570 0.012 0.000 2.846 39 I HA 0.826 4.996 4.170 -0.000 0.000 0.307 39 I C -0.323 175.796 176.117 0.003 0.000 1.053 39 I CA -1.243 60.062 61.300 0.009 0.000 1.050 39 I CB 2.221 40.222 38.000 0.003 0.000 1.239 39 I HN 0.402 nan 8.210 nan 0.000 0.439 40 V N 3.352 123.267 119.914 0.002 0.000 2.686 40 V HA 0.729 4.849 4.120 -0.000 0.000 0.295 40 V C 0.636 176.721 176.094 -0.015 0.000 1.055 40 V CA 0.162 62.459 62.300 -0.005 0.000 1.050 40 V CB 0.622 32.443 31.823 -0.002 0.000 0.984 40 V HN 1.010 nan 8.190 nan 0.000 0.482 41 A N 3.319 126.124 122.820 -0.025 0.000 2.583 41 A HA 0.840 5.160 4.320 -0.000 0.000 0.289 41 A C -0.664 176.889 177.584 -0.050 0.000 1.151 41 A CA -0.563 51.448 52.037 -0.043 0.000 0.695 41 A CB 2.034 20.997 19.000 -0.061 0.000 1.290 41 A HN 0.654 nan 8.150 nan 0.000 0.419 42 S N -0.273 115.382 115.700 -0.075 0.000 2.502 42 S HA 0.537 5.007 4.470 -0.000 0.000 0.304 42 S C -0.730 173.800 174.600 -0.118 0.000 1.097 42 S CA -0.421 57.735 58.200 -0.075 0.000 1.045 42 S CB 1.004 64.171 63.200 -0.056 0.000 1.019 42 S HN 0.985 nan 8.310 nan 0.000 0.481 43 V N 6.976 126.835 119.914 -0.092 0.000 2.421 43 V HA 0.184 4.304 4.120 -0.000 0.000 0.271 43 V C 1.131 177.158 176.094 -0.111 0.000 1.031 43 V CA 0.033 62.270 62.300 -0.105 0.000 1.032 43 V CB 0.420 32.205 31.823 -0.065 0.000 1.009 43 V HN 0.793 nan 8.190 nan 0.000 0.477 44 K N 3.382 123.676 120.400 -0.176 0.000 2.284 44 K HA 0.137 4.457 4.320 -0.000 0.000 0.198 44 K C 0.648 177.220 176.600 -0.048 0.000 1.048 44 K CA 0.611 56.821 56.287 -0.127 0.000 0.987 44 K CB 0.513 32.864 32.500 -0.249 0.000 0.800 44 K HN 0.951 nan 8.250 nan 0.000 0.486 45 E N -0.553 119.612 120.200 -0.059 0.000 2.366 45 E HA 0.679 5.029 4.350 -0.000 0.000 0.278 45 E C -1.527 175.055 176.600 -0.029 0.000 0.923 45 E CA -1.142 55.245 56.400 -0.021 0.000 0.761 45 E CB 2.295 32.000 29.700 0.008 0.000 1.231 45 E HN -0.079 nan 8.360 nan 0.000 0.443 46 A N 2.466 125.277 122.820 -0.015 0.000 2.465 46 A HA 0.463 4.783 4.320 -0.000 0.000 0.292 46 A C -1.050 176.532 177.584 -0.003 0.000 1.041 46 A CA -0.757 51.272 52.037 -0.013 0.000 0.718 46 A CB 0.948 19.938 19.000 -0.016 0.000 1.266 46 A HN 0.503 nan 8.150 nan 0.000 0.403 47 I N 2.833 123.405 120.570 0.002 0.000 2.815 47 I HA 0.157 4.327 4.170 -0.000 0.000 0.291 47 I C -1.874 174.247 176.117 0.008 0.000 1.209 47 I CA -1.259 60.047 61.300 0.009 0.000 1.431 47 I CB 0.098 38.108 38.000 0.017 0.000 1.351 47 I HN 0.401 nan 8.210 nan 0.000 0.585 48 P HA -0.020 nan 4.420 nan 0.000 0.260 48 P C -0.707 176.597 177.300 0.007 0.000 1.172 48 P CA 0.049 63.153 63.100 0.006 0.000 0.760 48 P CB 0.078 31.782 31.700 0.007 0.000 0.773 49 R N 0.681 121.184 120.500 0.005 0.000 3.022 49 R HA -0.166 4.174 4.340 -0.000 0.000 0.248 49 R C 0.200 176.504 176.300 0.006 0.000 0.874 49 R CA 0.602 56.705 56.100 0.004 0.000 0.626 49 R CB -2.617 27.685 30.300 0.004 0.000 1.255 49 R HN 0.541 nan 8.270 nan 0.000 0.496 50 G N 0.060 108.864 108.800 0.006 0.000 2.532 50 G HA2 0.580 4.540 3.960 -0.000 0.000 0.291 50 G HA3 0.580 4.540 3.960 -0.000 0.000 0.291 50 G C 1.020 175.923 174.900 0.005 0.000 1.349 50 G CA -0.377 44.728 45.100 0.008 0.000 1.038 50 G HN 0.405 nan 8.290 nan 0.000 0.518 51 A N -1.420 121.404 122.820 0.007 0.000 1.929 51 A HA 0.298 4.618 4.320 -0.000 0.000 0.216 51 A C 1.042 178.628 177.584 0.002 0.000 1.176 51 A CA 0.954 52.994 52.037 0.005 0.000 0.628 51 A CB -0.355 18.649 19.000 0.007 0.000 0.816 51 A HN 0.471 nan 8.150 nan 0.000 0.444 52 V N 1.078 120.992 119.914 0.001 0.000 2.427 52 V HA 0.382 4.502 4.120 -0.000 0.000 0.286 52 V C -0.456 175.633 176.094 -0.007 0.000 1.034 52 V CA -0.623 61.674 62.300 -0.004 0.000 0.893 52 V CB 1.527 33.345 31.823 -0.008 0.000 0.982 52 V HN 0.335 nan 8.190 nan 0.000 0.452 53 K N 3.089 123.483 120.400 -0.009 0.000 2.098 53 K HA 0.414 4.734 4.320 -0.000 0.000 0.258 53 K C 0.021 176.612 176.600 -0.015 0.000 0.973 53 K CA -0.476 55.806 56.287 -0.009 0.000 0.898 53 K CB 0.794 33.291 32.500 -0.006 0.000 1.057 53 K HN 0.639 nan 8.250 nan 0.000 0.447 54 E N 0.353 120.545 120.200 -0.014 0.000 2.558 54 E HA 0.120 4.470 4.350 -0.000 0.000 0.255 54 E C 0.506 177.097 176.600 -0.016 0.000 0.968 54 E CA 1.119 57.508 56.400 -0.019 0.000 0.939 54 E CB 0.118 29.812 29.700 -0.011 0.000 0.921 54 E HN 0.792 nan 8.360 nan 0.000 0.477 55 G N 3.520 112.306 108.800 -0.023 0.000 2.179 55 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.220 55 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.220 55 G C -0.401 174.489 174.900 -0.018 0.000 0.990 55 G CA -0.298 44.792 45.100 -0.017 0.000 0.646 55 G HN 0.553 nan 8.290 nan 0.000 0.517 56 D N 0.698 121.085 120.400 -0.021 0.000 2.312 56 D HA 0.474 5.114 4.640 -0.000 0.000 0.252 56 D C 0.565 176.851 176.300 -0.023 0.000 1.150 56 D CA -0.093 53.896 54.000 -0.018 0.000 0.870 56 D CB 1.840 42.630 40.800 -0.016 0.000 1.153 56 D HN 0.149 nan 8.370 nan 0.000 0.457 57 V N 3.320 123.224 119.914 -0.017 0.000 2.432 57 V HA 0.377 4.497 4.120 -0.000 0.000 0.271 57 V C 0.469 176.555 176.094 -0.014 0.000 1.046 57 V CA -0.400 61.890 62.300 -0.017 0.000 0.945 57 V CB 0.950 32.767 31.823 -0.011 0.000 0.992 57 V HN 0.426 nan 8.190 nan 0.000 0.471 58 V N 2.694 122.597 119.914 -0.018 0.000 3.078 58 V HA 0.686 4.806 4.120 -0.000 0.000 0.311 58 V C -0.671 175.418 176.094 -0.009 0.000 1.138 58 V CA -1.262 61.030 62.300 -0.013 0.000 1.007 58 V CB 2.230 34.041 31.823 -0.020 0.000 1.045 58 V HN 0.708 nan 8.190 nan 0.000 0.432 59 K N 1.638 122.038 120.400 0.001 0.000 2.143 59 K HA 0.875 5.195 4.320 -0.000 0.000 0.272 59 K C -0.267 176.334 176.600 0.001 0.000 1.001 59 K CA 0.102 56.394 56.287 0.008 0.000 0.915 59 K CB 1.754 34.269 32.500 0.025 0.000 1.047 59 K HN 1.230 nan 8.250 nan 0.000 0.458 60 A N 1.555 124.371 122.820 -0.008 0.000 2.602 60 A HA 0.646 4.966 4.320 -0.000 0.000 0.290 60 A C -1.748 175.805 177.584 -0.052 0.000 1.114 60 A CA -0.709 51.310 52.037 -0.029 0.000 0.683 60 A CB 1.888 20.861 19.000 -0.045 0.000 1.281 60 A HN 0.438 nan 8.150 nan 0.000 0.416 61 V N 0.891 120.739 119.914 -0.111 0.000 2.588 61 V HA 0.580 4.700 4.120 -0.000 0.000 0.304 61 V C -0.873 175.099 176.094 -0.202 0.000 1.042 61 V CA -0.549 61.631 62.300 -0.200 0.000 0.877 61 V CB 1.727 33.282 31.823 -0.446 0.000 0.996 61 V HN 0.917 nan 8.190 nan 0.000 0.425 62 V N 7.931 127.753 119.914 -0.154 0.000 2.421 62 V HA 0.103 4.223 4.120 -0.000 0.000 0.271 62 V C 1.210 177.227 176.094 -0.128 0.000 1.031 62 V CA 0.887 63.125 62.300 -0.103 0.000 1.032 62 V CB 0.885 32.682 31.823 -0.043 0.000 1.009 62 V HN 0.962 nan 8.190 nan 0.000 0.477 63 V N 2.873 122.708 119.914 -0.132 0.000 3.085 63 V HA 0.377 4.497 4.120 -0.000 0.000 0.245 63 V C 0.832 176.851 176.094 -0.126 0.000 1.114 63 V CA 0.364 62.576 62.300 -0.147 0.000 1.108 63 V CB -0.075 31.643 31.823 -0.175 0.000 0.798 63 V HN 0.734 nan 8.190 nan 0.000 0.471 64 R N 0.998 121.430 120.500 -0.114 0.000 2.621 64 R HA 0.651 4.991 4.340 -0.000 0.000 0.284 64 R C -0.672 175.707 176.300 0.131 0.000 0.998 64 R CA 0.314 56.385 56.100 -0.047 0.000 0.895 64 R CB 2.144 32.201 30.300 -0.405 0.000 1.195 64 R HN 0.541 nan 8.270 nan 0.000 0.450 65 T N -1.783 112.952 114.554 0.301 0.000 2.916 65 T HA 0.328 4.678 4.350 -0.000 0.000 0.292 65 T C 0.483 175.276 174.700 0.156 0.000 1.064 65 T CA -0.882 61.317 62.100 0.165 0.000 1.011 65 T CB 2.337 71.260 68.868 0.091 0.000 1.152 65 T HN 0.583 nan 8.240 nan 0.000 0.510 66 K N -0.151 120.296 120.400 0.078 0.000 2.356 66 K HA 0.258 4.578 4.320 -0.000 0.000 0.195 66 K C 0.480 177.077 176.600 -0.005 0.000 1.037 66 K CA 0.068 56.381 56.287 0.043 0.000 1.014 66 K CB 0.149 32.671 32.500 0.037 0.000 0.815 66 K HN 0.454 nan 8.250 nan 0.000 0.507 67 K N 2.637 123.029 120.400 -0.013 0.000 2.248 67 K HA 0.015 4.335 4.320 -0.000 0.000 0.281 67 K C -0.806 175.758 176.600 -0.060 0.000 1.054 67 K CA -0.607 55.654 56.287 -0.043 0.000 0.903 67 K CB 0.757 33.224 32.500 -0.055 0.000 1.077 67 K HN 0.068 nan 8.250 nan 0.000 0.474 68 E N 3.326 123.477 120.200 -0.080 0.000 2.481 68 E HA 0.000 4.350 4.350 -0.000 0.000 0.263 68 E C -0.775 175.776 176.600 -0.082 0.000 0.992 68 E CA -0.158 56.179 56.400 -0.104 0.000 0.938 68 E CB 0.332 29.971 29.700 -0.102 0.000 0.933 68 E HN 0.237 nan 8.360 nan 0.000 0.453 69 V N 3.194 123.055 119.914 -0.088 0.000 2.439 69 V HA 0.253 4.373 4.120 -0.000 0.000 0.282 69 V C 0.560 176.624 176.094 -0.051 0.000 1.039 69 V CA -0.819 61.449 62.300 -0.052 0.000 0.913 69 V CB 0.763 32.568 31.823 -0.030 0.000 0.983 69 V HN 0.531 nan 8.190 nan 0.000 0.460 70 K N 4.582 124.961 120.400 -0.035 0.000 2.174 70 K HA 0.587 4.907 4.320 -0.000 0.000 0.275 70 K C -0.389 176.201 176.600 -0.017 0.000 1.015 70 K CA -0.700 55.570 56.287 -0.029 0.000 0.933 70 K CB 1.124 33.610 32.500 -0.025 0.000 1.025 70 K HN 0.531 nan 8.250 nan 0.000 0.463 71 R N 2.106 122.597 120.500 -0.015 0.000 2.664 71 R HA 0.198 4.538 4.340 -0.000 0.000 0.286 71 R C -2.065 174.233 176.300 -0.004 0.000 0.967 71 R CA -2.107 53.990 56.100 -0.005 0.000 0.933 71 R CB 1.029 31.326 30.300 -0.005 0.000 1.146 71 R HN 0.369 nan 8.270 nan 0.000 0.468 72 P HA -0.176 nan 4.420 nan 0.000 0.218 72 P C 0.399 177.699 177.300 -0.000 0.000 1.148 72 P CA 1.303 64.404 63.100 0.002 0.000 0.822 72 P CB 0.082 31.785 31.700 0.006 0.000 0.784 73 D N -1.498 118.902 120.400 0.000 0.000 2.403 73 D HA -0.025 4.615 4.640 -0.000 0.000 0.227 73 D C 1.443 177.741 176.300 -0.005 0.000 0.995 73 D CA 1.079 55.079 54.000 -0.001 0.000 0.928 73 D CB -1.202 39.599 40.800 0.001 0.000 0.887 73 D HN 0.264 nan 8.370 nan 0.000 0.529 74 G N -0.632 108.164 108.800 -0.007 0.000 2.176 74 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.253 74 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.253 74 G C 0.471 175.362 174.900 -0.016 0.000 0.979 74 G CA 0.598 45.692 45.100 -0.010 0.000 0.641 74 G HN 0.911 nan 8.290 nan 0.000 0.530 75 S N -0.454 115.236 115.700 -0.017 0.000 2.719 75 S HA 0.963 5.433 4.470 -0.000 0.000 0.285 75 S C 0.114 174.693 174.600 -0.034 0.000 1.137 75 S CA 0.610 58.795 58.200 -0.024 0.000 1.012 75 S CB 2.422 65.609 63.200 -0.022 0.000 1.134 75 S HN 2.076 nan 8.310 nan 0.000 0.544 76 A N -0.317 122.473 122.820 -0.049 0.000 2.606 76 A HA 0.785 5.105 4.320 -0.000 0.000 0.293 76 A C -1.598 175.922 177.584 -0.107 0.000 1.082 76 A CA -0.589 51.406 52.037 -0.071 0.000 0.685 76 A CB 1.265 20.223 19.000 -0.070 0.000 1.284 76 A HN 0.951 nan 8.150 nan 0.000 0.408 77 I N 0.581 121.056 120.570 -0.159 0.000 2.619 77 I HA 0.775 4.945 4.170 -0.000 0.000 0.292 77 I C -0.380 175.486 176.117 -0.417 0.000 1.100 77 I CA -0.457 60.674 61.300 -0.283 0.000 1.043 77 I CB 1.903 39.738 38.000 -0.274 0.000 1.239 77 I HN 0.882 nan 8.210 nan 0.000 0.420 78 R N 5.819 125.998 120.500 -0.535 0.000 2.651 78 R HA 0.667 5.007 4.340 -0.000 0.000 0.278 78 R C -2.096 173.837 176.300 -0.612 0.000 1.010 78 R CA -0.585 55.193 56.100 -0.537 0.000 0.896 78 R CB 1.228 31.389 30.300 -0.233 0.000 1.211 78 R HN 0.377 nan 8.270 nan 0.000 0.456 79 F N 0.795 120.736 119.950 -0.015 0.000 2.523 79 F HA 0.326 4.853 4.527 -0.000 0.000 0.329 79 F C 0.926 176.717 175.800 -0.015 0.000 1.061 79 F CA -0.943 57.048 58.000 -0.015 0.000 0.967 79 F CB 1.702 40.690 39.000 -0.019 0.000 1.218 79 F HN 0.542 nan 8.300 nan 0.000 0.480 80 D N 0.643 121.158 120.400 0.191 0.000 2.352 80 D HA 0.001 4.641 4.640 -0.000 0.000 0.232 80 D C -0.315 176.028 176.300 0.072 0.000 1.055 80 D CA 0.938 54.994 54.000 0.093 0.000 0.891 80 D CB -0.235 40.603 40.800 0.064 0.000 0.897 80 D HN 0.575 nan 8.370 nan 0.000 0.529 81 D N -1.243 119.212 120.400 0.091 0.000 2.692 81 D HA 0.167 4.807 4.640 -0.000 0.000 0.303 81 D C -0.926 175.411 176.300 0.061 0.000 1.278 81 D CA -0.770 53.261 54.000 0.052 0.000 0.852 81 D CB 0.094 40.903 40.800 0.015 0.000 1.375 81 D HN -0.317 nan 8.370 nan 0.000 0.453 82 N N -1.081 117.641 118.700 0.037 0.000 2.399 82 N HA 0.742 5.482 4.740 -0.000 0.000 0.295 82 N C -1.108 174.395 175.510 -0.011 0.000 1.048 82 N CA -0.549 52.520 53.050 0.030 0.000 0.886 82 N CB 2.066 40.578 38.487 0.042 0.000 1.185 82 N HN 0.677 nan 8.380 nan 0.000 0.487 83 A N 0.677 123.472 122.820 -0.041 0.000 2.486 83 A HA 0.920 5.240 4.320 -0.000 0.000 0.300 83 A C -1.291 176.237 177.584 -0.094 0.000 1.048 83 A CA -0.620 51.364 52.037 -0.087 0.000 0.696 83 A CB 1.260 20.175 19.000 -0.141 0.000 1.278 83 A HN 0.705 nan 8.150 nan 0.000 0.405 84 A N 0.683 123.443 122.820 -0.099 0.000 2.527 84 A HA 0.818 5.138 4.320 -0.000 0.000 0.293 84 A C -1.318 176.204 177.584 -0.103 0.000 1.117 84 A CA -0.550 51.425 52.037 -0.104 0.000 0.723 84 A CB 1.460 20.408 19.000 -0.086 0.000 1.313 84 A HN 1.401 nan 8.150 nan 0.000 0.411 85 V N 1.522 121.375 119.914 -0.103 0.000 2.459 85 V HA 0.347 4.467 4.120 -0.000 0.000 0.295 85 V C -0.670 175.392 176.094 -0.053 0.000 1.029 85 V CA -0.330 61.928 62.300 -0.071 0.000 0.874 85 V CB 1.356 33.139 31.823 -0.068 0.000 0.985 85 V HN 0.673 nan 8.190 nan 0.000 0.438 86 I N 6.754 127.306 120.570 -0.029 0.000 2.471 86 I HA 0.253 4.423 4.170 -0.000 0.000 0.286 86 I C 0.320 176.441 176.117 0.006 0.000 1.079 86 I CA 0.642 61.933 61.300 -0.016 0.000 1.398 86 I CB 0.432 38.425 38.000 -0.012 0.000 1.403 86 I HN 0.497 nan 8.210 nan 0.000 0.530 87 I N 2.784 123.367 120.570 0.021 0.000 3.023 87 I HA 0.602 4.772 4.170 -0.000 0.000 0.312 87 I C -0.239 175.908 176.117 0.049 0.000 1.056 87 I CA -0.970 60.362 61.300 0.054 0.000 1.033 87 I CB 1.796 39.861 38.000 0.108 0.000 1.233 87 I HN 0.451 nan 8.210 nan 0.000 0.462 88 N N 2.425 121.157 118.700 0.054 0.000 2.444 88 N HA 0.077 4.817 4.740 -0.000 0.000 0.255 88 N C 0.456 175.989 175.510 0.040 0.000 1.255 88 N CA 0.301 53.374 53.050 0.038 0.000 0.933 88 N CB 0.771 39.278 38.487 0.033 0.000 1.143 88 N HN 0.749 nan 8.380 nan 0.000 0.453 89 N N 0.365 119.081 118.700 0.027 0.000 2.104 89 N HA -0.213 4.527 4.740 -0.000 0.000 0.190 89 N C 1.155 176.678 175.510 0.022 0.000 1.024 89 N CA 1.156 54.220 53.050 0.023 0.000 0.853 89 N CB -0.018 38.477 38.487 0.015 0.000 1.008 89 N HN 0.664 nan 8.380 nan 0.000 0.424 90 Q N -0.232 119.578 119.800 0.017 0.000 2.437 90 Q HA 0.010 4.350 4.340 -0.000 0.000 0.210 90 Q C -0.058 175.948 176.000 0.010 0.000 0.972 90 Q CA 0.797 56.605 55.803 0.008 0.000 0.903 90 Q CB 0.384 29.124 28.738 0.003 0.000 0.967 90 Q HN 0.264 nan 8.270 nan 0.000 0.486 91 L N 0.015 121.259 121.223 0.035 0.000 3.539 91 L HA -0.146 4.194 4.340 -0.000 0.000 0.431 91 L C -1.108 175.819 176.870 0.095 0.000 0.816 91 L CA 0.786 55.667 54.840 0.069 0.000 2.053 91 L CB -1.705 40.366 42.059 0.020 0.000 1.490 91 L HN 0.362 nan 8.230 nan 0.000 0.523 92 E N 2.333 122.571 120.200 0.064 0.000 2.266 92 E HA 0.400 4.750 4.350 -0.000 0.000 0.277 92 E C -2.061 174.586 176.600 0.078 0.000 1.018 92 E CA -1.815 54.627 56.400 0.069 0.000 0.840 92 E CB 0.759 30.482 29.700 0.037 0.000 1.082 92 E HN 0.063 nan 8.360 nan 0.000 0.395 93 P HA -0.020 nan 4.420 nan 0.000 0.262 93 P C 0.299 177.626 177.300 0.044 0.000 1.199 93 P CA 0.284 63.424 63.100 0.066 0.000 0.763 93 P CB 0.575 32.313 31.700 0.065 0.000 0.790 94 R N 2.201 122.722 120.500 0.035 0.000 2.189 94 R HA -0.020 4.320 4.340 -0.000 0.000 0.223 94 R C 1.482 177.796 176.300 0.024 0.000 1.092 94 R CA 1.220 57.336 56.100 0.025 0.000 0.989 94 R CB -0.129 30.182 30.300 0.019 0.000 0.876 94 R HN 0.597 nan 8.270 nan 0.000 0.457 95 G N -0.879 107.939 108.800 0.030 0.000 2.695 95 G HA2 0.280 4.240 3.960 -0.000 0.000 0.213 95 G HA3 0.280 4.240 3.960 -0.000 0.000 0.213 95 G C -0.270 174.646 174.900 0.026 0.000 1.406 95 G CA 0.120 45.239 45.100 0.032 0.000 1.049 95 G HN 0.252 nan 8.290 nan 0.000 0.573 96 T N -3.651 110.917 114.554 0.022 0.000 2.812 96 T HA 0.500 4.850 4.350 -0.000 0.000 0.294 96 T C 0.065 174.762 174.700 -0.004 0.000 1.159 96 T CA -0.292 61.812 62.100 0.006 0.000 1.008 96 T CB 1.430 70.291 68.868 -0.012 0.000 1.289 96 T HN 1.012 nan 8.240 nan 0.000 0.514 97 R N 1.132 121.616 120.500 -0.026 0.000 2.711 97 R HA -0.129 4.211 4.340 -0.000 0.000 0.253 97 R C -0.016 176.274 176.300 -0.016 0.000 0.879 97 R CA 0.470 56.529 56.100 -0.068 0.000 0.686 97 R CB -1.828 28.373 30.300 -0.165 0.000 1.618 97 R HN 1.103 nan 8.270 nan 0.000 0.525 98 V N 3.448 123.428 119.914 0.111 0.000 2.924 98 V HA 0.632 4.752 4.120 -0.000 0.000 0.305 98 V C -0.073 176.283 176.094 0.436 0.000 1.073 98 V CA -0.126 62.352 62.300 0.296 0.000 1.098 98 V CB 0.951 32.852 31.823 0.129 0.000 1.000 98 V HN 0.420 nan 8.190 nan 0.000 0.484 99 F N 1.358 121.279 119.950 -0.049 0.000 2.629 99 F HA 1.025 5.552 4.527 -0.000 0.000 0.316 99 F C 0.238 175.995 175.800 -0.072 0.000 1.081 99 F CA -1.754 56.216 58.000 -0.051 0.000 0.954 99 F CB 0.498 39.476 39.000 -0.037 0.000 1.337 99 F HN 1.441 nan 8.300 nan 0.000 0.474 100 G N 1.080 109.926 108.800 0.075 0.000 2.731 100 G HA2 0.035 3.995 3.960 -0.000 0.000 0.686 100 G HA3 0.035 3.995 3.960 -0.000 0.000 0.686 100 G C -2.957 171.880 174.900 -0.105 0.000 1.395 100 G CA -0.954 44.110 45.100 -0.059 0.000 0.870 100 G HN 0.653 nan 8.290 nan 0.000 0.591 101 P HA 0.343 nan 4.420 nan 0.000 0.279 101 P C 0.496 177.637 177.300 -0.266 0.000 1.343 101 P CA 1.187 64.175 63.100 -0.187 0.000 0.940 101 P CB 0.171 31.731 31.700 -0.233 0.000 1.231 102 V N -7.139 112.635 119.914 -0.233 0.000 3.234 102 V HA 0.689 4.809 4.120 -0.000 0.000 0.280 102 V C -1.244 174.861 176.094 0.017 0.000 1.580 102 V CA -1.182 61.016 62.300 -0.170 0.000 1.032 102 V CB 1.012 32.787 31.823 -0.081 0.000 1.203 102 V HN 0.634 nan 8.190 nan 0.000 0.459 103 A N 1.237 124.104 122.820 0.079 0.000 2.310 103 A HA 0.700 5.020 4.320 -0.000 0.000 0.299 103 A C 0.988 178.630 177.584 0.097 0.000 1.147 103 A CA -0.537 51.601 52.037 0.168 0.000 0.818 103 A CB 0.747 19.863 19.000 0.193 0.000 1.096 103 A HN 0.920 nan 8.150 nan 0.000 0.495 104 R N 0.885 121.441 120.500 0.093 0.000 2.170 104 R HA -0.186 4.154 4.340 -0.000 0.000 0.242 104 R C 1.037 177.382 176.300 0.075 0.000 1.145 104 R CA 1.816 57.959 56.100 0.073 0.000 0.984 104 R CB -0.117 30.220 30.300 0.060 0.000 0.869 104 R HN 0.857 nan 8.270 nan 0.000 0.455 105 E N 0.921 121.167 120.200 0.077 0.000 2.147 105 E HA -0.195 4.155 4.350 -0.000 0.000 0.199 105 E C 1.857 178.523 176.600 0.109 0.000 1.005 105 E CA 1.053 57.501 56.400 0.080 0.000 0.810 105 E CB -0.274 29.470 29.700 0.072 0.000 0.736 105 E HN 0.299 nan 8.360 nan 0.000 0.460 106 L N 0.043 121.326 121.223 0.101 0.000 2.079 106 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 106 L C 2.568 179.572 176.870 0.223 0.000 1.081 106 L CA 1.303 56.232 54.840 0.149 0.000 0.752 106 L CB -0.304 41.791 42.059 0.059 0.000 0.896 106 L HN 0.086 nan 8.230 nan 0.000 0.433 107 R N 0.598 121.179 120.500 0.136 0.000 2.075 107 R HA -0.183 4.157 4.340 -0.000 0.000 0.230 107 R C 2.007 178.364 176.300 0.096 0.000 1.140 107 R CA 1.947 58.112 56.100 0.109 0.000 0.928 107 R CB -0.243 30.100 30.300 0.072 0.000 0.834 107 R HN 0.434 nan 8.270 nan 0.000 0.429 108 E N 0.256 120.505 120.200 0.081 0.000 2.501 108 E HA -0.165 4.185 4.350 -0.000 0.000 0.203 108 E C 1.302 177.939 176.600 0.061 0.000 1.072 108 E CA 0.598 57.033 56.400 0.059 0.000 0.885 108 E CB 0.104 29.835 29.700 0.053 0.000 0.813 108 E HN 0.210 nan 8.360 nan 0.000 0.556 109 K N -0.223 120.243 120.400 0.109 0.000 2.354 109 K HA 0.088 4.408 4.320 -0.000 0.000 0.194 109 K C 0.790 177.339 176.600 -0.085 0.000 1.038 109 K CA 0.639 56.989 56.287 0.107 0.000 1.052 109 K CB 1.330 34.026 32.500 0.326 0.000 0.861 109 K HN 0.223 nan 8.250 nan 0.000 0.535 110 G N 1.730 110.474 108.800 -0.092 0.000 2.600 110 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.251 110 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.251 110 G C -0.238 174.363 174.900 -0.500 0.000 1.142 110 G CA -0.533 44.414 45.100 -0.254 0.000 0.994 110 G HN 0.200 nan 8.290 nan 0.000 0.511 111 F N 0.316 120.272 119.950 0.010 0.000 2.810 111 F HA 0.323 4.850 4.527 0.000 0.000 0.353 111 F C 2.084 177.889 175.800 0.009 0.000 1.227 111 F CA -0.662 57.343 58.000 0.009 0.000 1.210 111 F CB 0.196 39.203 39.000 0.010 0.000 1.039 111 F HN 0.186 nan 8.300 nan 0.000 0.509 112 M N -1.033 118.635 119.600 0.113 0.000 2.089 112 M HA -0.232 4.248 4.480 -0.000 0.000 0.257 112 M C 2.325 178.672 176.300 0.078 0.000 1.071 112 M CA 1.457 56.804 55.300 0.078 0.000 1.096 112 M CB -0.995 31.627 32.600 0.037 0.000 1.330 112 M HN 0.064 nan 8.290 nan 0.000 0.403 113 K N 1.183 121.630 120.400 0.077 0.000 2.013 113 K HA -0.175 4.145 4.320 -0.000 0.000 0.225 113 K C 2.027 178.672 176.600 0.075 0.000 1.056 113 K CA 2.037 58.367 56.287 0.071 0.000 0.971 113 K CB -1.027 31.522 32.500 0.082 0.000 0.731 113 K HN 0.487 nan 8.250 nan 0.000 0.450 114 I N 0.811 121.445 120.570 0.105 0.000 2.226 114 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 114 I C 2.429 178.577 176.117 0.051 0.000 1.100 114 I CA 1.300 62.642 61.300 0.070 0.000 1.374 114 I CB -0.602 37.428 38.000 0.051 0.000 1.057 114 I HN 0.046 nan 8.210 nan 0.000 0.413 115 V N 0.571 120.523 119.914 0.064 0.000 2.515 115 V HA -0.223 3.897 4.120 -0.000 0.000 0.250 115 V C 2.652 178.769 176.094 0.038 0.000 1.058 115 V CA 2.230 64.559 62.300 0.048 0.000 1.064 115 V CB -0.494 31.366 31.823 0.061 0.000 0.675 115 V HN 0.613 nan 8.190 nan 0.000 0.461 116 S N 1.303 117.027 115.700 0.040 0.000 2.348 116 S HA -0.199 4.271 4.470 -0.000 0.000 0.221 116 S C 1.896 176.509 174.600 0.022 0.000 1.033 116 S CA 2.040 60.257 58.200 0.028 0.000 1.010 116 S CB -1.037 62.179 63.200 0.026 0.000 0.891 116 S HN 0.579 nan 8.310 nan 0.000 0.442 117 L N 2.268 123.506 121.223 0.024 0.000 2.201 117 L HA 0.242 4.582 4.340 -0.000 0.000 0.212 117 L C 1.680 178.564 176.870 0.023 0.000 1.105 117 L CA 0.677 55.528 54.840 0.018 0.000 0.775 117 L CB -1.075 40.997 42.059 0.022 0.000 0.913 117 L HN 0.420 nan 8.230 nan 0.000 0.440 118 A N 1.329 124.165 122.820 0.027 0.000 2.566 118 A HA 0.095 4.415 4.320 -0.000 0.000 0.245 118 A C -1.184 176.413 177.584 0.022 0.000 1.056 118 A CA -0.595 51.456 52.037 0.024 0.000 0.757 118 A CB -0.319 18.690 19.000 0.014 0.000 0.979 118 A HN 0.122 nan 8.150 nan 0.000 0.508 119 P HA 0.014 nan 4.420 nan 0.000 0.236 119 P C 0.006 177.318 177.300 0.021 0.000 1.177 119 P CA 0.922 64.036 63.100 0.023 0.000 0.773 119 P CB 0.290 32.012 31.700 0.037 0.000 0.878 120 E N -0.469 119.742 120.200 0.018 0.000 2.670 120 E HA 0.217 4.567 4.350 -0.000 0.000 0.349 120 E C -1.756 174.858 176.600 0.023 0.000 0.918 120 E CA -0.389 56.025 56.400 0.023 0.000 0.774 120 E CB 1.181 30.897 29.700 0.027 0.000 1.409 120 E HN -0.351 nan 8.360 nan 0.000 0.397 121 V N 6.033 125.966 119.914 0.032 0.000 2.408 121 V HA 0.300 4.420 4.120 -0.000 0.000 0.267 121 V C 0.536 176.671 176.094 0.069 0.000 1.047 121 V CA -0.057 62.269 62.300 0.043 0.000 0.937 121 V CB 0.591 32.440 31.823 0.042 0.000 0.999 121 V HN 0.652 nan 8.190 nan 0.000 0.472 122 L N 0.000 121.290 121.223 0.111 0.000 2.949 122 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 122 L CA 0.000 54.925 54.840 0.142 0.000 0.813 122 L CB 0.000 42.198 42.059 0.231 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502