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 1p6v_1_A DATA FIRST_RESID 3 DATA SEQUENCE SDKIIPIAEN KEAKAKYDIL ETYEAGIVLK GSEVKSLREK GTVSFKDSFV DATA SEQUENCE RIENGEAWLY NLYIAPYKHA XXXNHDPLRK RKLLLHKREI MRLYGKVQEK DATA SEQUENCE GYTIIPLKLY WKNNKVKVLI ALAKGKKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.593 174.600 -0.011 0.000 1.055 3 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 3 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 4 D N 2.346 122.737 120.400 -0.016 0.000 2.378 4 D HA 0.382 5.022 4.640 -0.000 0.000 0.265 4 D C -1.389 174.893 176.300 -0.029 0.000 1.229 4 D CA -0.195 53.794 54.000 -0.019 0.000 0.914 4 D CB 1.454 42.241 40.800 -0.021 0.000 1.140 4 D HN 0.382 nan 8.370 nan 0.000 0.516 5 K N 1.931 122.318 120.400 -0.022 0.000 2.339 5 K HA 0.458 4.778 4.320 -0.000 0.000 0.286 5 K C 0.484 177.069 176.600 -0.025 0.000 1.050 5 K CA -0.138 56.134 56.287 -0.026 0.000 0.956 5 K CB 1.457 33.944 32.500 -0.022 0.000 0.990 5 K HN 0.475 nan 8.250 nan 0.000 0.475 6 I N 0.304 120.848 120.570 -0.043 0.000 2.769 6 I HA 0.532 4.702 4.170 -0.000 0.000 0.298 6 I C -1.187 174.926 176.117 -0.007 0.000 1.128 6 I CA -1.122 60.146 61.300 -0.053 0.000 1.031 6 I CB 1.722 39.584 38.000 -0.230 0.000 1.235 6 I HN 0.479 nan 8.210 nan 0.000 0.423 7 I N 5.464 126.095 120.570 0.101 0.000 2.418 7 I HA 0.472 4.642 4.170 -0.000 0.000 0.287 7 I C -2.431 173.822 176.117 0.227 0.000 1.008 7 I CA -2.114 59.280 61.300 0.156 0.000 1.104 7 I CB 2.100 40.221 38.000 0.201 0.000 1.264 7 I HN 0.361 nan 8.210 nan 0.000 0.438 8 P HA 0.211 nan 4.420 nan 0.000 0.269 8 P C 0.221 177.626 177.300 0.174 0.000 1.209 8 P CA 0.248 63.447 63.100 0.166 0.000 0.776 8 P CB 1.274 33.036 31.700 0.104 0.000 0.876 9 I N 0.623 121.272 120.570 0.131 0.000 3.739 9 I HA 0.338 4.508 4.170 -0.000 0.000 0.272 9 I C 0.303 176.433 176.117 0.021 0.000 1.167 9 I CA 0.203 61.544 61.300 0.069 0.000 1.386 9 I CB 0.479 38.454 38.000 -0.042 0.000 1.490 9 I HN 0.297 nan 8.210 nan 0.000 0.452 10 A N 1.270 124.088 122.820 -0.003 0.000 2.530 10 A HA 0.536 4.856 4.320 -0.000 0.000 0.297 10 A C -1.187 176.293 177.584 -0.173 0.000 1.059 10 A CA -0.514 51.444 52.037 -0.132 0.000 0.782 10 A CB 1.050 19.907 19.000 -0.239 0.000 1.301 10 A HN 0.123 nan 8.150 nan 0.000 0.394 11 E N 0.787 120.871 120.200 -0.192 0.000 2.235 11 E HA 0.348 4.698 4.350 -0.000 0.000 0.265 11 E C -0.815 175.653 176.600 -0.220 0.000 0.940 11 E CA -1.026 55.315 56.400 -0.098 0.000 0.819 11 E CB 1.679 31.378 29.700 -0.001 0.000 1.206 11 E HN 0.511 nan 8.360 nan 0.000 0.409 12 N N 1.746 120.450 118.700 0.007 0.000 2.801 12 N HA 0.066 4.806 4.740 -0.000 0.000 0.235 12 N C -0.063 175.497 175.510 0.085 0.000 1.069 12 N CA 0.003 53.106 53.050 0.088 0.000 0.946 12 N CB 0.419 39.178 38.487 0.454 0.000 1.212 12 N HN 0.288 nan 8.380 nan 0.000 0.509 13 K N 1.125 121.542 120.400 0.028 0.000 2.026 13 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 13 K C 0.279 176.925 176.600 0.078 0.000 1.048 13 K CA 1.225 57.538 56.287 0.044 0.000 0.929 13 K CB 0.027 32.538 32.500 0.018 0.000 0.713 13 K HN 0.566 nan 8.250 nan 0.000 0.439 14 E N -0.114 120.138 120.200 0.087 0.000 3.265 14 E HA 0.049 4.399 4.350 -0.000 0.000 0.262 14 E C 0.115 176.828 176.600 0.187 0.000 1.480 14 E CA 0.243 56.712 56.400 0.114 0.000 1.548 14 E CB -0.061 29.705 29.700 0.110 0.000 1.330 14 E HN 0.383 nan 8.360 nan 0.000 0.431 15 A N 0.106 123.042 122.820 0.193 0.000 2.642 15 A HA 0.049 4.369 4.320 -0.000 0.000 0.164 15 A C 1.264 178.994 177.584 0.242 0.000 1.594 15 A CA -0.355 51.859 52.037 0.295 0.000 1.137 15 A CB 0.369 19.494 19.000 0.209 0.000 1.353 15 A HN 0.086 nan 8.150 nan 0.000 0.450 16 K N 0.183 120.673 120.400 0.150 0.000 2.361 16 K HA 0.306 4.626 4.320 -0.000 0.000 0.196 16 K C 1.277 177.935 176.600 0.098 0.000 1.039 16 K CA 0.866 57.220 56.287 0.112 0.000 1.001 16 K CB 0.246 32.794 32.500 0.079 0.000 0.795 16 K HN 0.379 nan 8.250 nan 0.000 0.495 17 A N 0.892 123.767 122.820 0.091 0.000 2.503 17 A HA 0.143 4.463 4.320 -0.000 0.000 0.263 17 A C 0.964 178.570 177.584 0.036 0.000 1.258 17 A CA -0.152 51.919 52.037 0.056 0.000 0.936 17 A CB 0.178 19.201 19.000 0.038 0.000 1.070 17 A HN 0.097 nan 8.150 nan 0.000 0.522 18 K N -2.042 118.394 120.400 0.061 0.000 2.474 18 K HA 0.227 4.547 4.320 -0.000 0.000 0.202 18 K C 0.410 176.917 176.600 -0.155 0.000 1.248 18 K CA 0.481 56.718 56.287 -0.083 0.000 0.946 18 K CB 0.251 32.644 32.500 -0.178 0.000 1.102 18 K HN 0.388 nan 8.250 nan 0.000 0.541 19 Y N 1.392 121.710 120.300 0.028 0.000 2.444 19 Y HA 0.185 4.735 4.550 -0.000 0.000 0.252 19 Y C -0.622 175.289 175.900 0.017 0.000 1.091 19 Y CA -0.645 57.471 58.100 0.026 0.000 1.276 19 Y CB 0.567 39.042 38.460 0.026 0.000 1.170 19 Y HN -0.064 nan 8.280 nan 0.000 0.517 20 D N 1.363 121.857 120.400 0.158 0.000 4.733 20 D HA -0.163 4.477 4.640 -0.000 0.000 0.239 20 D C -0.944 175.394 176.300 0.064 0.000 1.075 20 D CA 0.525 54.579 54.000 0.089 0.000 1.258 20 D CB -0.168 40.674 40.800 0.070 0.000 0.761 20 D HN 0.067 nan 8.370 nan 0.000 0.378 21 I N 3.311 123.903 120.570 0.036 0.000 2.496 21 I HA 0.039 4.208 4.170 -0.000 0.000 0.285 21 I C 1.760 177.852 176.117 -0.042 0.000 1.080 21 I CA 0.002 61.297 61.300 -0.008 0.000 1.404 21 I CB 0.881 38.881 38.000 -0.000 0.000 1.403 21 I HN 0.385 nan 8.210 nan 0.000 0.539 22 L N 4.290 125.452 121.223 -0.102 0.000 2.388 22 L HA 0.330 4.670 4.340 -0.000 0.000 0.209 22 L C 0.193 177.015 176.870 -0.081 0.000 1.061 22 L CA 0.438 55.196 54.840 -0.137 0.000 0.834 22 L CB 0.056 41.926 42.059 -0.314 0.000 1.029 22 L HN 0.587 nan 8.230 nan 0.000 0.473 23 E N -0.113 120.043 120.200 -0.072 0.000 2.363 23 E HA 0.276 4.626 4.350 -0.000 0.000 0.281 23 E C -1.184 175.431 176.600 0.025 0.000 0.953 23 E CA -0.341 56.075 56.400 0.026 0.000 0.778 23 E CB 2.395 32.146 29.700 0.085 0.000 1.220 23 E HN -0.032 nan 8.360 nan 0.000 0.431 24 T N -0.791 113.864 114.554 0.168 0.000 2.856 24 T HA 0.645 4.995 4.350 -0.000 0.000 0.283 24 T C -0.717 174.287 174.700 0.506 0.000 1.008 24 T CA -0.526 61.683 62.100 0.181 0.000 0.997 24 T CB 0.860 69.796 68.868 0.112 0.000 0.992 24 T HN 0.414 nan 8.240 nan 0.000 0.454 25 Y N -0.115 120.176 120.300 -0.014 0.000 2.570 25 Y HA 0.521 5.071 4.550 -0.000 0.000 0.345 25 Y C 0.400 176.292 175.900 -0.013 0.000 1.014 25 Y CA -1.410 56.687 58.100 -0.006 0.000 1.063 25 Y CB 2.340 40.794 38.460 -0.010 0.000 1.272 25 Y HN 0.660 nan 8.280 nan 0.000 0.477 26 E N 1.459 121.745 120.200 0.144 0.000 2.175 26 E HA 0.472 4.821 4.350 -0.000 0.000 0.278 26 E C 0.093 176.703 176.600 0.016 0.000 0.969 26 E CA -0.189 56.255 56.400 0.073 0.000 0.796 26 E CB 1.454 31.214 29.700 0.100 0.000 1.104 26 E HN 0.834 nan 8.360 nan 0.000 0.395 27 A N 3.604 126.385 122.820 -0.065 0.000 3.360 27 A HA -0.078 4.242 4.320 -0.000 0.000 1.000 27 A C 0.909 178.430 177.584 -0.104 0.000 1.055 27 A CA 1.294 53.257 52.037 -0.123 0.000 3.379 27 A CB -1.439 17.444 19.000 -0.195 0.000 1.688 27 A HN 1.399 nan 8.150 nan 0.000 1.027 28 G N -2.130 106.596 108.800 -0.123 0.000 3.035 28 G HA2 0.410 4.370 3.960 -0.000 0.000 0.674 28 G HA3 0.410 4.370 3.960 -0.000 0.000 0.674 28 G C -0.527 174.279 174.900 -0.158 0.000 1.159 28 G CA 0.070 45.094 45.100 -0.125 0.000 1.098 28 G HN 2.298 nan 8.290 nan 0.000 0.473 29 I N -0.324 120.153 120.570 -0.156 0.000 2.500 29 I HA 0.664 4.834 4.170 -0.000 0.000 0.286 29 I C 0.061 176.087 176.117 -0.151 0.000 1.063 29 I CA -1.524 59.672 61.300 -0.173 0.000 1.062 29 I CB 2.174 40.065 38.000 -0.181 0.000 1.223 29 I HN 0.128 nan 8.210 nan 0.000 0.435 30 V N 7.089 126.905 119.914 -0.163 0.000 2.377 30 V HA 0.146 4.266 4.120 -0.000 0.000 0.254 30 V C 0.560 176.588 176.094 -0.110 0.000 1.060 30 V CA 0.245 62.468 62.300 -0.129 0.000 1.068 30 V CB -0.302 31.439 31.823 -0.137 0.000 1.113 30 V HN 0.567 nan 8.190 nan 0.000 0.484 31 L N 3.997 125.160 121.223 -0.101 0.000 2.399 31 L HA 0.538 4.878 4.340 -0.000 0.000 0.265 31 L C 0.383 177.195 176.870 -0.096 0.000 1.089 31 L CA -0.774 54.004 54.840 -0.103 0.000 0.802 31 L CB 1.103 43.095 42.059 -0.111 0.000 1.180 31 L HN 0.366 nan 8.230 nan 0.000 0.454 32 K N 0.279 120.604 120.400 -0.125 0.000 2.118 32 K HA 0.323 4.643 4.320 -0.000 0.000 0.264 32 K C 0.793 177.309 176.600 -0.141 0.000 1.000 32 K CA 0.373 56.582 56.287 -0.131 0.000 0.929 32 K CB 1.356 33.751 32.500 -0.175 0.000 1.021 32 K HN 0.579 nan 8.250 nan 0.000 0.463 33 G N 1.020 109.754 108.800 -0.111 0.000 2.777 33 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.217 33 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.217 33 G C 1.366 176.178 174.900 -0.147 0.000 1.295 33 G CA 2.053 47.091 45.100 -0.104 0.000 0.800 33 G HN 0.749 nan 8.290 nan 0.000 0.637 34 S N 0.820 116.406 115.700 -0.191 0.000 2.426 34 S HA -0.359 4.111 4.470 -0.000 0.000 0.253 34 S C 1.986 176.492 174.600 -0.157 0.000 1.104 34 S CA 2.424 60.488 58.200 -0.226 0.000 1.158 34 S CB -0.951 62.171 63.200 -0.129 0.000 1.043 34 S HN 0.669 nan 8.310 nan 0.000 0.443 35 E N 0.785 120.836 120.200 -0.249 0.000 2.130 35 E HA -0.129 4.221 4.350 -0.000 0.000 0.196 35 E C 2.241 178.815 176.600 -0.044 0.000 0.998 35 E CA 1.601 57.907 56.400 -0.157 0.000 0.806 35 E CB -0.562 29.002 29.700 -0.226 0.000 0.738 35 E HN 0.599 nan 8.360 nan 0.000 0.459 36 V N 1.143 121.034 119.914 -0.038 0.000 2.358 36 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 36 V C 2.274 178.444 176.094 0.126 0.000 1.047 36 V CA 1.827 64.168 62.300 0.068 0.000 1.035 36 V CB -0.456 31.431 31.823 0.108 0.000 0.658 36 V HN 0.097 nan 8.190 nan 0.000 0.452 37 K N 1.731 122.149 120.400 0.030 0.000 2.032 37 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 37 K C 2.136 178.786 176.600 0.083 0.000 1.048 37 K CA 1.808 58.110 56.287 0.025 0.000 0.927 37 K CB -0.530 31.889 32.500 -0.134 0.000 0.712 37 K HN 0.615 nan 8.250 nan 0.000 0.441 38 S N -0.390 115.385 115.700 0.125 0.000 2.720 38 S HA 0.024 4.494 4.470 -0.000 0.000 0.222 38 S C 1.449 176.104 174.600 0.092 0.000 0.958 38 S CA 0.251 58.531 58.200 0.133 0.000 0.943 38 S CB -0.130 63.222 63.200 0.254 0.000 0.779 38 S HN 0.315 nan 8.310 nan 0.000 0.526 39 L N -0.555 120.738 121.223 0.116 0.000 2.672 39 L HA 0.388 4.728 4.340 -0.000 0.000 0.236 39 L C 2.575 179.606 176.870 0.268 0.000 1.092 39 L CA -0.009 54.909 54.840 0.130 0.000 0.887 39 L CB 0.217 42.304 42.059 0.046 0.000 1.168 39 L HN 0.216 nan 8.230 nan 0.000 0.502 40 R N -0.497 120.162 120.500 0.264 0.000 2.105 40 R HA -0.046 4.293 4.340 -0.000 0.000 0.214 40 R C 1.484 177.826 176.300 0.070 0.000 1.091 40 R CA 0.386 56.616 56.100 0.217 0.000 1.007 40 R CB 0.096 30.463 30.300 0.112 0.000 0.912 40 R HN -0.010 nan 8.270 nan 0.000 0.450 41 E N 0.857 121.056 120.200 -0.001 0.000 2.510 41 E HA -0.147 4.203 4.350 -0.000 0.000 0.202 41 E C 0.082 176.640 176.600 -0.071 0.000 1.072 41 E CA 0.978 57.308 56.400 -0.116 0.000 0.883 41 E CB 0.009 29.506 29.700 -0.338 0.000 0.818 41 E HN 0.167 nan 8.360 nan 0.000 0.548 42 K N -3.617 116.792 120.400 0.014 0.000 6.979 42 K HA -0.140 4.180 4.320 -0.000 0.000 0.476 42 K C 0.667 177.297 176.600 0.049 0.000 0.373 42 K CA 0.449 56.760 56.287 0.040 0.000 1.966 42 K CB -2.037 30.474 32.500 0.017 0.000 0.595 42 K HN 0.335 nan 8.250 nan 0.000 0.788 43 G N 2.312 111.131 108.800 0.032 0.000 3.719 43 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.392 43 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.392 43 G C 0.073 175.024 174.900 0.086 0.000 1.348 43 G CA 0.783 45.923 45.100 0.066 0.000 1.294 43 G HN 0.677 nan 8.290 nan 0.000 0.574 44 T N -1.619 113.013 114.554 0.130 0.000 2.898 44 T HA 0.592 4.942 4.350 -0.000 0.000 0.301 44 T C 0.427 175.247 174.700 0.199 0.000 1.049 44 T CA -0.059 62.138 62.100 0.162 0.000 1.095 44 T CB 2.079 71.071 68.868 0.206 0.000 0.976 44 T HN 2.150 nan 8.240 nan 0.000 0.539 45 V N 0.722 120.740 119.914 0.174 0.000 2.891 45 V HA 0.756 4.875 4.120 -0.000 0.000 0.304 45 V C -0.950 175.223 176.094 0.131 0.000 1.171 45 V CA -0.119 62.296 62.300 0.192 0.000 0.943 45 V CB 1.927 33.813 31.823 0.106 0.000 1.037 45 V HN 1.517 nan 8.190 nan 0.000 0.427 46 S N 5.450 121.300 115.700 0.249 0.000 2.569 46 S HA 0.678 5.148 4.470 -0.000 0.000 0.280 46 S C -0.418 174.449 174.600 0.444 0.000 1.111 46 S CA -0.659 57.634 58.200 0.156 0.000 0.887 46 S CB 1.874 65.143 63.200 0.115 0.000 1.095 46 S HN 0.775 nan 8.310 nan 0.000 0.476 47 F N 0.146 120.137 119.950 0.067 0.000 2.708 47 F HA 0.352 4.879 4.527 -0.000 0.000 0.300 47 F C 1.147 176.995 175.800 0.078 0.000 1.118 47 F CA -1.012 57.023 58.000 0.059 0.000 1.307 47 F CB 0.519 39.540 39.000 0.036 0.000 0.986 47 F HN 0.298 nan 8.300 nan 0.000 0.522 48 K N 2.246 122.796 120.400 0.249 0.000 2.436 48 K HA -0.063 4.257 4.320 -0.000 0.000 0.282 48 K C 0.324 177.034 176.600 0.183 0.000 1.044 48 K CA 0.764 57.155 56.287 0.174 0.000 1.028 48 K CB -0.067 32.499 32.500 0.110 0.000 0.919 48 K HN 0.343 nan 8.250 nan 0.000 0.474 49 D N 0.658 121.172 120.400 0.189 0.000 2.911 49 D HA -0.187 4.453 4.640 -0.000 0.000 0.227 49 D C -0.256 176.236 176.300 0.320 0.000 1.164 49 D CA 0.826 54.957 54.000 0.218 0.000 0.782 49 D CB -1.041 39.862 40.800 0.171 0.000 1.094 49 D HN 0.407 nan 8.370 nan 0.000 0.425 50 S N -0.359 115.493 115.700 0.253 0.000 2.562 50 S HA 0.678 5.148 4.470 -0.000 0.000 0.275 50 S C -0.269 174.456 174.600 0.208 0.000 1.281 50 S CA -0.630 57.658 58.200 0.147 0.000 1.045 50 S CB 0.747 63.954 63.200 0.012 0.000 0.962 50 S HN 0.282 nan 8.310 nan 0.000 0.503 51 F N 1.347 121.324 119.950 0.044 0.000 2.745 51 F HA 0.819 5.346 4.527 -0.000 0.000 0.316 51 F C -1.493 174.353 175.800 0.078 0.000 1.155 51 F CA -1.262 56.758 58.000 0.034 0.000 0.937 51 F CB 0.928 39.959 39.000 0.053 0.000 1.361 51 F HN 0.263 nan 8.300 nan 0.000 0.472 52 V N 1.327 121.339 119.914 0.163 0.000 2.604 52 V HA 0.683 4.803 4.120 -0.000 0.000 0.305 52 V C -0.565 175.702 176.094 0.289 0.000 1.043 52 V CA -0.792 61.576 62.300 0.113 0.000 0.888 52 V CB 1.940 33.770 31.823 0.013 0.000 0.995 52 V HN 0.800 nan 8.190 nan 0.000 0.429 53 R N 3.305 124.014 120.500 0.349 0.000 2.750 53 R HA 0.630 4.970 4.340 -0.000 0.000 0.281 53 R C -1.495 175.013 176.300 0.347 0.000 0.972 53 R CA -0.903 55.430 56.100 0.387 0.000 0.912 53 R CB 2.220 32.852 30.300 0.553 0.000 1.187 53 R HN 0.461 nan 8.270 nan 0.000 0.464 54 I N 3.107 123.854 120.570 0.296 0.000 2.337 54 I HA 0.208 4.378 4.170 -0.000 0.000 0.285 54 I C 0.563 176.871 176.117 0.318 0.000 1.041 54 I CA 0.024 61.503 61.300 0.298 0.000 1.199 54 I CB 0.855 39.034 38.000 0.298 0.000 1.370 54 I HN 0.674 nan 8.210 nan 0.000 0.470 55 E N 4.466 124.895 120.200 0.382 0.000 3.365 55 E HA 0.203 4.553 4.350 -0.000 0.000 0.512 55 E C 0.355 177.088 176.600 0.222 0.000 0.257 55 E CA -0.405 56.170 56.400 0.292 0.000 2.955 55 E CB 0.356 30.219 29.700 0.271 0.000 2.314 55 E HN 0.386 nan 8.360 nan 0.000 0.394 56 N N 1.206 120.028 118.700 0.204 0.000 2.416 56 N HA -0.002 4.738 4.740 -0.000 0.000 0.291 56 N C 0.246 175.819 175.510 0.104 0.000 1.257 56 N CA 0.996 54.123 53.050 0.128 0.000 1.043 56 N CB 0.091 38.647 38.487 0.115 0.000 1.441 56 N HN 0.705 nan 8.380 nan 0.000 0.490 57 G N 1.444 110.282 108.800 0.062 0.000 2.230 57 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.270 57 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.270 57 G C 0.217 175.138 174.900 0.034 0.000 0.987 57 G CA 0.812 45.927 45.100 0.024 0.000 0.664 57 G HN 0.590 nan 8.290 nan 0.000 0.539 58 E N -0.439 119.803 120.200 0.071 0.000 2.254 58 E HA 0.718 5.068 4.350 -0.000 0.000 0.258 58 E C 0.087 176.675 176.600 -0.021 0.000 1.033 58 E CA -0.377 55.999 56.400 -0.039 0.000 0.893 58 E CB 1.432 31.055 29.700 -0.128 0.000 1.204 58 E HN 0.583 nan 8.360 nan 0.000 0.425 59 A N 1.139 123.829 122.820 -0.217 0.000 2.330 59 A HA 0.527 4.847 4.320 -0.000 0.000 0.313 59 A C -1.846 175.569 177.584 -0.280 0.000 1.124 59 A CA -0.560 51.408 52.037 -0.116 0.000 0.774 59 A CB 0.291 19.234 19.000 -0.096 0.000 1.198 59 A HN 0.533 nan 8.150 nan 0.000 0.465 60 W N 1.685 122.925 121.300 -0.101 0.000 2.785 60 W HA 0.576 5.236 4.660 -0.000 0.000 0.333 60 W C -0.609 175.733 176.519 -0.295 0.000 1.062 60 W CA -0.576 56.622 57.345 -0.246 0.000 1.233 60 W CB 1.988 31.212 29.460 -0.394 0.000 1.413 60 W HN 0.545 nan 8.180 nan 0.000 0.489 61 L N 3.546 124.711 121.223 -0.098 0.000 2.257 61 L HA 0.315 4.654 4.340 -0.000 0.000 0.290 61 L C -0.174 176.509 176.870 -0.311 0.000 1.044 61 L CA -0.024 54.695 54.840 -0.202 0.000 0.810 61 L CB 0.185 42.120 42.059 -0.207 0.000 1.193 61 L HN 0.633 nan 8.230 nan 0.000 0.425 62 Y N 2.565 122.582 120.300 -0.472 0.000 2.397 62 Y HA 0.140 4.690 4.550 -0.000 0.000 0.292 62 Y C 1.048 176.695 175.900 -0.423 0.000 1.115 62 Y CA 0.503 58.242 58.100 -0.601 0.000 1.208 62 Y CB 0.496 38.197 38.460 -1.265 0.000 1.046 62 Y HN 0.692 nan 8.280 nan 0.000 0.552 63 N N 0.440 119.014 118.700 -0.210 0.000 2.703 63 N HA 0.156 4.896 4.740 -0.000 0.000 0.283 63 N C -1.926 173.613 175.510 0.050 0.000 1.851 63 N CA -0.136 52.916 53.050 0.003 0.000 0.826 63 N CB 0.148 38.708 38.487 0.122 0.000 1.239 63 N HN 0.052 nan 8.380 nan 0.000 0.495 64 L N 2.032 123.266 121.223 0.019 0.000 2.265 64 L HA 0.452 4.792 4.340 -0.000 0.000 0.289 64 L C -0.917 176.039 176.870 0.143 0.000 1.033 64 L CA -0.831 54.053 54.840 0.074 0.000 0.814 64 L CB 0.378 42.414 42.059 -0.039 0.000 1.203 64 L HN 0.294 nan 8.230 nan 0.000 0.423 65 Y N 6.150 126.515 120.300 0.107 0.000 2.452 65 Y HA 0.480 5.029 4.550 -0.000 0.000 0.348 65 Y C -0.698 175.259 175.900 0.095 0.000 0.985 65 Y CA -0.380 57.771 58.100 0.084 0.000 1.214 65 Y CB 0.799 39.302 38.460 0.071 0.000 1.136 65 Y HN 0.617 nan 8.280 nan 0.000 0.523 66 I N 6.694 126.984 120.570 -0.467 0.000 2.355 66 I HA 0.519 4.689 4.170 -0.000 0.000 0.288 66 I C -0.298 175.443 176.117 -0.627 0.000 0.999 66 I CA -0.593 60.514 61.300 -0.323 0.000 1.163 66 I CB 0.780 38.750 38.000 -0.050 0.000 1.316 66 I HN 0.782 nan 8.210 nan 0.000 0.454 67 A N 10.102 132.626 122.820 -0.493 0.000 2.524 67 A HA 0.452 4.772 4.320 -0.000 0.000 0.250 67 A C -2.295 175.267 177.584 -0.037 0.000 1.078 67 A CA -0.776 51.091 52.037 -0.283 0.000 0.761 67 A CB -0.832 18.226 19.000 0.097 0.000 1.012 67 A HN 0.545 nan 8.150 nan 0.000 0.500 68 P HA 0.329 nan 4.420 nan 0.000 0.274 68 P C -1.030 176.432 177.300 0.271 0.000 1.256 68 P CA 0.134 63.305 63.100 0.119 0.000 0.795 68 P CB 0.673 32.312 31.700 -0.100 0.000 1.038 69 Y N -0.716 119.679 120.300 0.159 0.000 2.655 69 Y HA 0.253 4.803 4.550 -0.000 0.000 0.336 69 Y C 0.120 175.831 175.900 -0.315 0.000 1.154 69 Y CA -1.244 56.831 58.100 -0.042 0.000 1.055 69 Y CB 1.596 40.059 38.460 0.006 0.000 1.295 69 Y HN 0.080 nan 8.280 nan 0.000 0.465 70 K N 3.475 123.063 120.400 -1.353 0.000 1.925 70 K HA -0.019 4.301 4.320 -0.000 0.000 0.216 70 K C -0.570 175.577 176.600 -0.755 0.000 1.159 70 K CA 0.749 56.477 56.287 -0.930 0.000 1.219 70 K CB -0.937 30.998 32.500 -0.942 0.000 1.143 70 K HN 0.647 nan 8.250 nan 0.000 0.258 71 H N -0.565 118.473 119.070 -0.053 0.000 3.052 71 H HA 0.198 4.754 4.556 -0.000 0.000 0.257 71 H C 0.759 176.096 175.328 0.015 0.000 1.193 71 H CA 0.200 56.261 56.048 0.022 0.000 1.072 71 H CB 0.516 30.330 29.762 0.086 0.000 1.685 71 H HN 0.558 nan 8.280 nan 0.000 0.630 77 H N 1.802 120.885 119.070 0.021 0.000 3.025 77 H HA -0.167 4.389 4.556 -0.000 0.000 0.350 77 H C -1.313 174.022 175.328 0.012 0.000 1.201 77 H CA 0.451 56.508 56.048 0.015 0.000 1.164 77 H CB -0.466 29.310 29.762 0.024 0.000 1.593 77 H HN 0.595 nan 8.280 nan 0.000 0.420 78 D N 4.876 125.351 120.400 0.125 0.000 2.382 78 D HA 0.086 4.726 4.640 -0.000 0.000 0.259 78 D C -1.348 174.962 176.300 0.017 0.000 1.224 78 D CA -1.683 52.338 54.000 0.034 0.000 0.894 78 D CB 1.148 41.981 40.800 0.055 0.000 1.127 78 D HN 0.304 nan 8.370 nan 0.000 0.487 79 P HA -0.129 nan 4.420 nan 0.000 0.223 79 P C 0.803 178.090 177.300 -0.022 0.000 1.140 79 P CA 1.003 63.978 63.100 -0.207 0.000 0.783 79 P CB 0.180 31.729 31.700 -0.251 0.000 0.759 80 L N -2.716 118.540 121.223 0.055 0.000 2.388 80 L HA 0.169 4.509 4.340 -0.000 0.000 0.209 80 L C 0.863 177.762 176.870 0.049 0.000 1.061 80 L CA -0.265 54.622 54.840 0.078 0.000 0.834 80 L CB -0.408 41.715 42.059 0.106 0.000 1.029 80 L HN -0.211 nan 8.230 nan 0.000 0.473 81 R N 2.284 122.814 120.500 0.050 0.000 3.588 81 R HA -0.195 4.145 4.340 -0.000 0.000 0.118 81 R C -0.216 176.064 176.300 -0.034 0.000 0.730 81 R CA 0.757 56.872 56.100 0.025 0.000 0.747 81 R CB -0.195 30.134 30.300 0.049 0.000 1.144 81 R HN 0.260 nan 8.270 nan 0.000 0.246 82 K N 4.337 124.671 120.400 -0.110 0.000 2.378 82 K HA 0.076 4.396 4.320 -0.000 0.000 0.288 82 K C 0.226 176.894 176.600 0.114 0.000 1.057 82 K CA 0.037 56.150 56.287 -0.290 0.000 0.971 82 K CB 0.580 32.635 32.500 -0.742 0.000 0.975 82 K HN 0.238 nan 8.250 nan 0.000 0.475 83 R N 3.156 123.726 120.500 0.117 0.000 2.474 83 R HA 0.205 4.545 4.340 -0.000 0.000 0.295 83 R C 0.040 176.351 176.300 0.018 0.000 0.980 83 R CA -0.965 55.188 56.100 0.087 0.000 0.934 83 R CB 1.159 31.427 30.300 -0.055 0.000 1.101 83 R HN 0.514 nan 8.270 nan 0.000 0.469 84 K N 3.200 123.411 120.400 -0.315 0.000 2.144 84 K HA 0.379 4.699 4.320 -0.000 0.000 0.270 84 K C -0.147 176.175 176.600 -0.464 0.000 1.005 84 K CA -0.414 55.383 56.287 -0.818 0.000 0.932 84 K CB 1.049 32.918 32.500 -1.051 0.000 1.021 84 K HN 0.441 nan 8.250 nan 0.000 0.462 85 L N 2.303 123.253 121.223 -0.454 0.000 2.317 85 L HA 0.311 4.651 4.340 -0.000 0.000 0.281 85 L C -0.553 176.164 176.870 -0.256 0.000 1.024 85 L CA -1.480 53.188 54.840 -0.286 0.000 0.810 85 L CB 1.163 43.092 42.059 -0.217 0.000 1.240 85 L HN 0.304 nan 8.230 nan 0.000 0.427 86 L N 4.643 125.746 121.223 -0.200 0.000 2.268 86 L HA 0.259 4.599 4.340 -0.000 0.000 0.289 86 L C 0.198 176.979 176.870 -0.149 0.000 1.064 86 L CA 0.637 55.370 54.840 -0.178 0.000 0.824 86 L CB 0.865 42.826 42.059 -0.164 0.000 1.202 86 L HN 0.523 nan 8.230 nan 0.000 0.433 87 L N 2.499 123.646 121.223 -0.127 0.000 3.635 87 L HA 0.375 4.715 4.340 -0.000 0.000 0.338 87 L C -1.067 175.835 176.870 0.054 0.000 1.275 87 L CA -0.027 54.784 54.840 -0.049 0.000 1.092 87 L CB -0.138 41.925 42.059 0.007 0.000 1.465 87 L HN 0.585 nan 8.230 nan 0.000 0.625 88 H N -0.554 118.498 119.070 -0.031 0.000 4.244 88 H HA -0.152 4.404 4.556 -0.000 0.000 0.306 88 H C 0.922 176.246 175.328 -0.007 0.000 0.739 88 H CA 0.656 56.690 56.048 -0.022 0.000 0.869 88 H CB 0.132 29.878 29.762 -0.026 0.000 1.228 88 H HN 0.110 nan 8.280 nan 0.000 0.328 89 K N 3.779 124.260 120.400 0.133 0.000 2.044 89 K HA -0.152 4.168 4.320 -0.000 0.000 0.210 89 K C 2.053 178.691 176.600 0.063 0.000 1.049 89 K CA 2.295 58.622 56.287 0.068 0.000 0.927 89 K CB 0.035 32.559 32.500 0.039 0.000 0.713 89 K HN 0.619 nan 8.250 nan 0.000 0.443 90 R N 0.493 121.018 120.500 0.042 0.000 2.200 90 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 90 R C 1.821 178.158 176.300 0.063 0.000 1.127 90 R CA 1.602 57.715 56.100 0.022 0.000 0.989 90 R CB -0.491 29.787 30.300 -0.037 0.000 0.869 90 R HN 0.461 nan 8.270 nan 0.000 0.459 91 E N 0.961 121.220 120.200 0.099 0.000 2.112 91 E HA 0.001 4.351 4.350 -0.000 0.000 0.190 91 E C 2.146 178.877 176.600 0.218 0.000 0.979 91 E CA 0.571 57.080 56.400 0.183 0.000 0.814 91 E CB -0.057 29.760 29.700 0.195 0.000 0.762 91 E HN 0.277 nan 8.360 nan 0.000 0.460 92 I N 0.679 121.340 120.570 0.152 0.000 2.072 92 I HA -0.314 3.856 4.170 -0.000 0.000 0.235 92 I C 2.437 178.651 176.117 0.161 0.000 1.058 92 I CA 0.963 62.343 61.300 0.134 0.000 1.320 92 I CB -0.256 37.795 38.000 0.085 0.000 1.047 92 I HN 0.120 nan 8.210 nan 0.000 0.397 93 M N 0.388 120.057 119.600 0.114 0.000 2.124 93 M HA -0.302 4.178 4.480 -0.000 0.000 0.253 93 M C 2.223 178.633 176.300 0.183 0.000 1.077 93 M CA 1.977 57.344 55.300 0.112 0.000 1.085 93 M CB -0.712 31.915 32.600 0.046 0.000 1.320 93 M HN 0.080 nan 8.290 nan 0.000 0.404 94 R N -0.110 120.487 120.500 0.160 0.000 2.088 94 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 94 R C 1.998 178.402 176.300 0.173 0.000 1.136 94 R CA 1.891 58.092 56.100 0.168 0.000 0.926 94 R CB -0.892 29.523 30.300 0.191 0.000 0.837 94 R HN 0.429 nan 8.270 nan 0.000 0.429 95 L N -0.496 120.825 121.223 0.162 0.000 1.978 95 L HA -0.279 4.060 4.340 -0.000 0.000 0.218 95 L C 2.383 179.313 176.870 0.101 0.000 1.075 95 L CA 2.117 56.999 54.840 0.070 0.000 0.767 95 L CB -0.909 41.154 42.059 0.008 0.000 0.890 95 L HN 0.334 nan 8.230 nan 0.000 0.434 96 Y N 0.671 121.003 120.300 0.052 0.000 2.030 96 Y HA -0.351 4.198 4.550 -0.000 0.000 0.272 96 Y C 2.291 178.226 175.900 0.059 0.000 1.185 96 Y CA 1.939 60.074 58.100 0.058 0.000 1.120 96 Y CB -0.951 37.544 38.460 0.058 0.000 0.955 96 Y HN 0.150 nan 8.280 nan 0.000 0.495 97 G N 0.868 109.850 108.800 0.305 0.000 2.777 97 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.217 97 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.217 97 G C 1.653 176.570 174.900 0.029 0.000 1.295 97 G CA 1.600 46.809 45.100 0.182 0.000 0.800 97 G HN 0.333 nan 8.290 nan 0.000 0.637 98 K N 0.147 120.597 120.400 0.083 0.000 2.090 98 K HA -0.185 4.135 4.320 -0.000 0.000 0.218 98 K C 2.630 179.280 176.600 0.083 0.000 1.055 98 K CA 1.399 57.768 56.287 0.136 0.000 0.941 98 K CB -1.392 31.218 32.500 0.182 0.000 0.722 98 K HN 0.290 nan 8.250 nan 0.000 0.458 99 V N 2.102 122.013 119.914 -0.007 0.000 2.250 99 V HA -0.315 3.805 4.120 -0.000 0.000 0.250 99 V C 2.480 178.487 176.094 -0.146 0.000 1.060 99 V CA 1.942 64.200 62.300 -0.070 0.000 1.030 99 V CB -0.421 31.310 31.823 -0.153 0.000 0.643 99 V HN 0.378 nan 8.190 nan 0.000 0.445 100 Q N -0.354 119.311 119.800 -0.226 0.000 1.406 100 Q HA -0.153 4.187 4.340 -0.000 0.000 0.606 100 Q C 2.067 177.997 176.000 -0.116 0.000 0.922 100 Q CA 1.090 56.789 55.803 -0.174 0.000 0.902 100 Q CB -1.092 27.546 28.738 -0.165 0.000 0.946 100 Q HN 0.606 nan 8.270 nan 0.000 0.350 101 E N 0.152 120.312 120.200 -0.067 0.000 2.661 101 E HA -0.292 4.058 4.350 -0.000 0.000 0.250 101 E C 1.030 177.561 176.600 -0.114 0.000 1.059 101 E CA 2.249 58.619 56.400 -0.050 0.000 1.381 101 E CB 0.071 29.773 29.700 0.002 0.000 1.255 101 E HN 0.194 nan 8.360 nan 0.000 0.469 102 K N -1.822 118.455 120.400 -0.205 0.000 2.402 102 K HA 0.167 4.487 4.320 -0.000 0.000 0.204 102 K C 1.096 177.361 176.600 -0.559 0.000 1.056 102 K CA 0.693 56.708 56.287 -0.453 0.000 1.069 102 K CB 1.226 33.253 32.500 -0.788 0.000 0.888 102 K HN 0.356 nan 8.250 nan 0.000 0.546 103 G N 1.678 110.286 108.800 -0.321 0.000 2.189 103 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.267 103 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.267 103 G C 0.254 175.056 174.900 -0.164 0.000 0.975 103 G CA 0.490 45.458 45.100 -0.220 0.000 0.644 103 G HN 0.187 nan 8.290 nan 0.000 0.537 104 Y N 0.186 120.472 120.300 -0.023 0.000 2.341 104 Y HA 0.456 5.006 4.550 -0.000 0.000 0.357 104 Y C 1.393 177.289 175.900 -0.007 0.000 1.261 104 Y CA 0.936 59.032 58.100 -0.007 0.000 1.547 104 Y CB -0.007 38.444 38.460 -0.015 0.000 1.363 104 Y HN 0.151 nan 8.280 nan 0.000 0.692 105 T N 0.767 115.454 114.554 0.221 0.000 2.903 105 T HA 0.656 5.005 4.350 -0.000 0.000 0.299 105 T C -1.212 173.505 174.700 0.029 0.000 1.093 105 T CA -0.743 61.426 62.100 0.115 0.000 1.002 105 T CB 0.491 69.452 68.868 0.156 0.000 1.127 105 T HN 0.399 nan 8.240 nan 0.000 0.488 106 I N 5.930 126.500 120.570 -0.001 0.000 2.355 106 I HA 0.477 4.647 4.170 -0.000 0.000 0.288 106 I C -0.284 175.780 176.117 -0.089 0.000 0.999 106 I CA -0.964 60.294 61.300 -0.070 0.000 1.163 106 I CB 1.284 39.255 38.000 -0.048 0.000 1.316 106 I HN 0.483 nan 8.210 nan 0.000 0.454 107 I N 6.186 126.640 120.570 -0.193 0.000 2.785 107 I HA 0.709 4.879 4.170 -0.000 0.000 0.302 107 I C -2.993 172.991 176.117 -0.221 0.000 1.069 107 I CA -2.873 58.292 61.300 -0.225 0.000 1.045 107 I CB 1.970 39.707 38.000 -0.439 0.000 1.236 107 I HN 0.181 nan 8.210 nan 0.000 0.429 108 P HA 0.338 nan 4.420 nan 0.000 0.281 108 P C 0.082 177.280 177.300 -0.169 0.000 1.252 108 P CA -0.321 62.603 63.100 -0.294 0.000 0.778 108 P CB 1.918 33.288 31.700 -0.549 0.000 0.895 109 L N 2.319 123.497 121.223 -0.076 0.000 2.515 109 L HA 0.215 4.555 4.340 -0.000 0.000 0.223 109 L C 1.072 178.072 176.870 0.217 0.000 1.079 109 L CA 0.715 55.596 54.840 0.069 0.000 0.857 109 L CB -0.292 41.786 42.059 0.031 0.000 1.050 109 L HN 0.535 nan 8.230 nan 0.000 0.476 110 K N -0.462 120.049 120.400 0.185 0.000 2.736 110 K HA 0.443 4.763 4.320 -0.000 0.000 0.290 110 K C -1.682 174.963 176.600 0.074 0.000 1.033 110 K CA -0.828 55.625 56.287 0.277 0.000 0.852 110 K CB 1.526 34.131 32.500 0.176 0.000 1.494 110 K HN -0.167 nan 8.250 nan 0.000 0.378 111 L N 2.204 123.507 121.223 0.133 0.000 2.365 111 L HA 0.674 5.014 4.340 -0.000 0.000 0.273 111 L C -1.457 175.390 176.870 -0.037 0.000 1.000 111 L CA -0.909 53.891 54.840 -0.067 0.000 0.819 111 L CB 1.559 43.647 42.059 0.049 0.000 1.284 111 L HN 0.848 nan 8.230 nan 0.000 0.418 112 Y N 0.212 120.441 120.300 -0.119 0.000 2.713 112 Y HA 0.504 5.054 4.550 -0.000 0.000 0.335 112 Y C -1.848 173.963 175.900 -0.148 0.000 1.222 112 Y CA -2.341 55.699 58.100 -0.101 0.000 1.061 112 Y CB 0.434 38.902 38.460 0.013 0.000 1.314 112 Y HN 0.394 nan 8.280 nan 0.000 0.453 113 W N 1.707 123.186 121.300 0.298 0.000 2.438 113 W HA 0.732 5.392 4.660 -0.000 0.000 0.324 113 W C -0.138 176.448 176.519 0.111 0.000 1.119 113 W CA -0.658 56.791 57.345 0.173 0.000 1.221 113 W CB 1.712 31.217 29.460 0.075 0.000 1.253 113 W HN 0.514 nan 8.180 nan 0.000 0.555 114 K N 3.596 124.223 120.400 0.379 0.000 2.764 114 K HA 0.095 4.415 4.320 -0.000 0.000 0.239 114 K C -0.696 176.003 176.600 0.165 0.000 1.048 114 K CA -0.312 56.082 56.287 0.179 0.000 1.057 114 K CB -0.080 32.516 32.500 0.160 0.000 1.251 114 K HN 0.665 nan 8.250 nan 0.000 0.524 115 N N 3.456 122.223 118.700 0.112 0.000 2.771 115 N HA -0.168 4.572 4.740 -0.000 0.000 0.249 115 N C -0.778 174.790 175.510 0.096 0.000 1.069 115 N CA 0.788 53.878 53.050 0.067 0.000 0.688 115 N CB -1.333 37.185 38.487 0.053 0.000 0.928 115 N HN 0.893 nan 8.380 nan 0.000 0.551 116 N N -1.288 117.466 118.700 0.089 0.000 2.666 116 N HA -0.223 4.517 4.740 -0.000 0.000 0.248 116 N C -0.704 175.027 175.510 0.369 0.000 1.118 116 N CA 1.362 54.438 53.050 0.045 0.000 0.722 116 N CB -0.414 37.993 38.487 -0.133 0.000 1.050 116 N HN 0.626 nan 8.380 nan 0.000 0.550 117 K N 0.314 120.991 120.400 0.462 0.000 2.323 117 K HA 0.438 4.758 4.320 -0.000 0.000 0.259 117 K C 0.011 176.784 176.600 0.288 0.000 0.947 117 K CA -0.670 55.815 56.287 0.330 0.000 0.819 117 K CB 2.143 34.742 32.500 0.166 0.000 1.109 117 K HN -0.180 nan 8.250 nan 0.000 0.429 118 V N 3.095 123.012 119.914 0.005 0.000 2.686 118 V HA 0.234 4.354 4.120 -0.000 0.000 0.295 118 V C 0.101 176.080 176.094 -0.191 0.000 1.055 118 V CA -0.175 61.901 62.300 -0.374 0.000 1.050 118 V CB 0.414 31.897 31.823 -0.566 0.000 0.984 118 V HN 0.708 nan 8.190 nan 0.000 0.482 119 K N 2.429 122.689 120.400 -0.234 0.000 2.527 119 K HA 0.713 5.032 4.320 -0.000 0.000 0.260 119 K C -1.728 174.560 176.600 -0.519 0.000 0.937 119 K CA -0.770 55.349 56.287 -0.280 0.000 0.826 119 K CB 2.932 35.363 32.500 -0.115 0.000 1.359 119 K HN 0.444 nan 8.250 nan 0.000 0.434 120 V N 3.959 123.617 119.914 -0.427 0.000 2.487 120 V HA 0.418 4.538 4.120 -0.000 0.000 0.298 120 V C -0.877 175.007 176.094 -0.350 0.000 1.028 120 V CA -0.892 61.163 62.300 -0.409 0.000 0.860 120 V CB 1.442 33.079 31.823 -0.310 0.000 0.991 120 V HN 0.705 nan 8.190 nan 0.000 0.427 121 L N 6.804 127.828 121.223 -0.331 0.000 2.331 121 L HA 0.534 4.874 4.340 -0.000 0.000 0.278 121 L C -0.867 175.932 176.870 -0.118 0.000 1.106 121 L CA -0.252 54.494 54.840 -0.157 0.000 0.824 121 L CB 1.210 43.238 42.059 -0.053 0.000 1.142 121 L HN 0.671 nan 8.230 nan 0.000 0.443 122 I N 4.507 125.032 120.570 -0.076 0.000 2.433 122 I HA 0.584 4.754 4.170 -0.000 0.000 0.292 122 I C 0.014 176.058 176.117 -0.122 0.000 1.001 122 I CA -0.068 61.164 61.300 -0.113 0.000 1.119 122 I CB 1.788 39.718 38.000 -0.118 0.000 1.289 122 I HN 0.660 nan 8.210 nan 0.000 0.438 123 A N 5.818 128.541 122.820 -0.162 0.000 2.350 123 A HA 0.867 5.186 4.320 -0.000 0.000 0.318 123 A C -1.466 175.977 177.584 -0.236 0.000 1.132 123 A CA -0.593 51.337 52.037 -0.179 0.000 0.811 123 A CB 1.288 20.214 19.000 -0.122 0.000 1.313 123 A HN 0.612 nan 8.150 nan 0.000 0.454 124 L N 1.193 122.269 121.223 -0.245 0.000 2.324 124 L HA 0.723 5.063 4.340 -0.000 0.000 0.274 124 L C 0.112 176.861 176.870 -0.201 0.000 1.012 124 L CA 0.244 54.946 54.840 -0.230 0.000 0.859 124 L CB 0.694 42.585 42.059 -0.279 0.000 1.224 124 L HN 0.924 nan 8.230 nan 0.000 0.429 125 A N 4.844 127.594 122.820 -0.116 0.000 2.344 125 A HA 0.753 5.073 4.320 -0.000 0.000 0.307 125 A C -0.661 177.002 177.584 0.131 0.000 1.151 125 A CA -0.676 51.344 52.037 -0.027 0.000 0.842 125 A CB 1.368 20.384 19.000 0.026 0.000 1.350 125 A HN 0.638 nan 8.150 nan 0.000 0.459 126 K N -0.934 119.575 120.400 0.183 0.000 2.400 126 K HA 0.643 4.963 4.320 -0.000 0.000 0.249 126 K C 0.179 176.903 176.600 0.207 0.000 1.069 126 K CA -0.192 56.252 56.287 0.261 0.000 0.965 126 K CB 1.671 34.300 32.500 0.215 0.000 1.365 126 K HN 0.859 nan 8.250 nan 0.000 0.539 127 G N 0.136 109.001 108.800 0.109 0.000 2.597 127 G HA2 0.309 4.269 3.960 -0.000 0.000 0.317 127 G HA3 0.309 4.269 3.960 -0.000 0.000 0.317 127 G C -0.296 174.602 174.900 -0.003 0.000 1.230 127 G CA -0.349 44.747 45.100 -0.007 0.000 0.996 127 G HN 0.558 nan 8.290 nan 0.000 0.490 128 K N -0.700 119.672 120.400 -0.046 0.000 2.354 128 K HA 0.150 4.470 4.320 -0.000 0.000 0.194 128 K C 1.016 177.607 176.600 -0.016 0.000 1.045 128 K CA 0.148 56.424 56.287 -0.019 0.000 1.026 128 K CB 0.328 32.813 32.500 -0.024 0.000 0.866 128 K HN 0.633 nan 8.250 nan 0.000 0.530 129 K N -0.512 119.872 120.400 -0.028 0.000 4.018 129 K HA -0.240 4.080 4.320 -0.000 0.000 0.416 129 K C 0.206 176.793 176.600 -0.022 0.000 0.464 129 K CA 1.443 57.717 56.287 -0.021 0.000 1.816 129 K CB -1.568 30.927 32.500 -0.009 0.000 0.928 129 K HN 0.061 nan 8.250 nan 0.000 0.497 130 L N 0.000 121.212 121.223 -0.019 0.000 2.949 130 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 130 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 130 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 130 L HN 0.000 nan 8.230 nan 0.000 0.502