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 3cjt_1_F DATA FIRST_RESID 2 DATA SEQUENCE KKVVAVVKLQ LPAGKATPAP PVGPALGQHG ANIMEFVKAF NAATANMGDA DATA SEQUENCE IVPVEITIYA DRSFTFVTKT PPASYLIRKA AGLEKGXHKP GREKVGRXXX DATA SEQUENCE EQVLEIAKQK MPXXXXXXLE AAARMIAGSA RSMGVEVVGA 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.703 176.600 0.171 0.000 0.988 2 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 2 K CB 0.000 32.269 32.500 -0.385 0.000 1.064 3 K N 2.354 122.901 120.400 0.244 0.000 2.307 3 K HA 0.386 4.706 4.320 -0.000 0.000 0.263 3 K C -0.626 176.091 176.600 0.196 0.000 0.973 3 K CA -0.672 55.721 56.287 0.177 0.000 0.846 3 K CB 1.487 34.045 32.500 0.097 0.000 1.100 3 K HN 0.258 nan 8.250 nan 0.000 0.438 4 V N 5.774 125.734 119.914 0.077 0.000 2.470 4 V HA -0.012 4.108 4.120 -0.000 0.000 0.276 4 V C 1.216 177.227 176.094 -0.138 0.000 1.040 4 V CA -0.046 62.164 62.300 -0.149 0.000 1.008 4 V CB 0.910 32.629 31.823 -0.173 0.000 0.990 4 V HN 0.770 nan 8.190 nan 0.000 0.477 5 V N 2.051 121.841 119.914 -0.207 0.000 3.125 5 V HA 0.695 4.815 4.120 -0.000 0.000 0.249 5 V C 0.675 176.568 176.094 -0.336 0.000 1.113 5 V CA 0.843 63.026 62.300 -0.194 0.000 1.106 5 V CB 0.116 31.861 31.823 -0.130 0.000 0.768 5 V HN 0.948 nan 8.190 nan 0.000 0.468 6 A N -0.484 122.081 122.820 -0.425 0.000 2.589 6 A HA 0.776 5.096 4.320 -0.000 0.000 0.296 6 A C -1.270 176.136 177.584 -0.296 0.000 1.062 6 A CA -0.349 51.428 52.037 -0.434 0.000 0.686 6 A CB 2.102 20.601 19.000 -0.835 0.000 1.282 6 A HN 0.466 nan 8.150 nan 0.000 0.404 7 V N 2.013 121.812 119.914 -0.193 0.000 2.376 7 V HA 0.434 4.553 4.120 -0.000 0.000 0.287 7 V C -0.454 175.579 176.094 -0.103 0.000 1.015 7 V CA -0.536 61.684 62.300 -0.133 0.000 0.834 7 V CB 1.334 33.104 31.823 -0.089 0.000 1.001 7 V HN 0.683 nan 8.190 nan 0.000 0.428 8 V N 5.740 125.587 119.914 -0.112 0.000 2.383 8 V HA 0.405 4.525 4.120 -0.000 0.000 0.275 8 V C 0.179 176.220 176.094 -0.088 0.000 1.036 8 V CA -0.762 61.473 62.300 -0.107 0.000 0.889 8 V CB 1.348 33.075 31.823 -0.159 0.000 0.985 8 V HN 0.769 nan 8.190 nan 0.000 0.459 9 K N 6.309 126.672 120.400 -0.062 0.000 2.265 9 K HA 0.718 5.037 4.320 -0.000 0.000 0.267 9 K C -1.081 175.488 176.600 -0.051 0.000 0.994 9 K CA -0.408 55.857 56.287 -0.037 0.000 0.860 9 K CB 1.660 34.151 32.500 -0.016 0.000 1.099 9 K HN 0.501 nan 8.250 nan 0.000 0.448 10 L N 1.824 123.017 121.223 -0.051 0.000 2.309 10 L HA 0.458 4.798 4.340 -0.000 0.000 0.261 10 L C -0.433 176.421 176.870 -0.026 0.000 1.021 10 L CA -1.145 53.656 54.840 -0.066 0.000 0.823 10 L CB 2.105 44.087 42.059 -0.128 0.000 1.366 10 L HN 0.458 nan 8.230 nan 0.000 0.423 11 Q N 2.071 121.851 119.800 -0.034 0.000 2.321 11 Q HA 0.699 5.039 4.340 -0.000 0.000 0.270 11 Q C -1.525 174.451 176.000 -0.041 0.000 1.032 11 Q CA -0.533 55.263 55.803 -0.011 0.000 0.784 11 Q CB 3.120 31.854 28.738 -0.006 0.000 1.264 11 Q HN 0.426 nan 8.270 nan 0.000 0.448 12 L N 2.300 123.509 121.223 -0.024 0.000 2.333 12 L HA 0.639 4.979 4.340 -0.000 0.000 0.263 12 L C -2.473 174.442 176.870 0.074 0.000 1.014 12 L CA -2.546 52.258 54.840 -0.059 0.000 0.820 12 L CB 2.203 44.049 42.059 -0.354 0.000 1.352 12 L HN 0.375 nan 8.230 nan 0.000 0.421 13 P HA 0.165 nan 4.420 nan 0.000 0.281 13 P C -0.756 176.654 177.300 0.183 0.000 1.252 13 P CA -0.411 62.734 63.100 0.076 0.000 0.778 13 P CB 0.918 32.642 31.700 0.041 0.000 0.895 14 A N 3.570 126.450 122.820 0.100 0.000 2.580 14 A HA 0.346 4.666 4.320 -0.000 0.000 0.244 14 A C 1.651 179.250 177.584 0.024 0.000 1.045 14 A CA 0.908 52.958 52.037 0.022 0.000 0.761 14 A CB -1.544 17.430 19.000 -0.044 0.000 0.962 14 A HN 0.911 nan 8.150 nan 0.000 0.512 15 G N 1.764 110.542 108.800 -0.036 0.000 2.189 15 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.267 15 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.267 15 G C 0.503 175.440 174.900 0.062 0.000 0.975 15 G CA 1.129 46.218 45.100 -0.019 0.000 0.644 15 G HN 0.884 nan 8.290 nan 0.000 0.537 16 K N 0.147 120.631 120.400 0.139 0.000 2.706 16 K HA 0.663 4.983 4.320 -0.000 0.000 0.203 16 K C 0.855 177.501 176.600 0.077 0.000 1.102 16 K CA 0.479 56.819 56.287 0.089 0.000 1.058 16 K CB 0.795 33.328 32.500 0.055 0.000 0.779 16 K HN 0.693 nan 8.250 nan 0.000 0.483 17 A N 0.913 123.799 122.820 0.111 0.000 2.531 17 A HA 0.349 4.669 4.320 -0.000 0.000 0.236 17 A C 0.533 178.102 177.584 -0.025 0.000 1.062 17 A CA 0.445 52.451 52.037 -0.051 0.000 0.760 17 A CB -0.074 18.790 19.000 -0.226 0.000 0.995 17 A HN 0.348 nan 8.150 nan 0.000 0.501 18 T N -1.064 113.467 114.554 -0.038 0.000 2.887 18 T HA 0.682 5.032 4.350 -0.000 0.000 0.292 18 T C -2.585 172.103 174.700 -0.019 0.000 1.087 18 T CA -1.445 60.643 62.100 -0.020 0.000 1.009 18 T CB 1.656 70.514 68.868 -0.016 0.000 1.203 18 T HN 0.241 nan 8.240 nan 0.000 0.518 19 P HA 0.256 nan 4.420 nan 0.000 0.237 19 P C 0.551 177.835 177.300 -0.027 0.000 1.178 19 P CA 0.119 63.211 63.100 -0.014 0.000 0.766 19 P CB -0.412 31.284 31.700 -0.006 0.000 0.876 20 A N 1.019 123.823 122.820 -0.028 0.000 2.366 20 A HA 0.334 4.654 4.320 -0.000 0.000 0.250 20 A C -2.146 175.411 177.584 -0.045 0.000 1.099 20 A CA -1.053 50.965 52.037 -0.032 0.000 0.794 20 A CB -1.225 17.759 19.000 -0.026 0.000 1.056 20 A HN 0.024 nan 8.150 nan 0.000 0.499 21 P HA 0.110 nan 4.420 nan 0.000 0.266 21 P C -1.761 175.504 177.300 -0.058 0.000 1.195 21 P CA -0.590 62.477 63.100 -0.056 0.000 0.768 21 P CB 0.145 31.817 31.700 -0.047 0.000 0.838 22 P HA 0.003 nan 4.420 nan 0.000 0.245 22 P C 1.106 178.336 177.300 -0.116 0.000 1.203 22 P CA 0.452 63.499 63.100 -0.089 0.000 0.792 22 P CB 0.187 31.831 31.700 -0.093 0.000 0.997 23 V N 1.257 121.101 119.914 -0.117 0.000 2.255 23 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 23 V C 2.819 178.832 176.094 -0.135 0.000 1.051 23 V CA 2.517 64.731 62.300 -0.143 0.000 1.018 23 V CB -1.733 30.050 31.823 -0.068 0.000 0.641 23 V HN 0.189 nan 8.190 nan 0.000 0.445 24 G N 1.259 110.005 108.800 -0.091 0.000 2.545 24 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 24 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 24 G C 0.140 174.984 174.900 -0.095 0.000 1.218 24 G CA 1.407 46.459 45.100 -0.079 0.000 0.787 24 G HN 0.579 nan 8.290 nan 0.000 0.571 25 P HA 0.009 nan 4.420 nan 0.000 0.217 25 P C 2.012 179.237 177.300 -0.124 0.000 1.151 25 P CA 1.931 64.971 63.100 -0.100 0.000 0.828 25 P CB -0.160 31.490 31.700 -0.084 0.000 0.788 26 A N -0.354 122.387 122.820 -0.132 0.000 1.898 26 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 26 A C 2.210 179.712 177.584 -0.138 0.000 1.181 26 A CA 1.457 53.412 52.037 -0.135 0.000 0.620 26 A CB -1.435 17.469 19.000 -0.160 0.000 0.819 26 A HN 0.103 nan 8.150 nan 0.000 0.442 27 L N -0.611 120.492 121.223 -0.200 0.000 2.162 27 L HA 0.123 4.463 4.340 -0.000 0.000 0.205 27 L C 2.694 179.486 176.870 -0.130 0.000 1.086 27 L CA 1.522 56.234 54.840 -0.213 0.000 0.778 27 L CB -0.904 40.939 42.059 -0.361 0.000 0.928 27 L HN 0.377 nan 8.230 nan 0.000 0.446 28 G N -1.404 107.319 108.800 -0.127 0.000 2.432 28 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.219 28 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.219 28 G C 1.492 176.314 174.900 -0.131 0.000 1.135 28 G CA 0.661 45.701 45.100 -0.100 0.000 0.767 28 G HN 0.436 nan 8.290 nan 0.000 0.550 29 Q N -0.472 119.200 119.800 -0.213 0.000 2.234 29 Q HA -0.159 4.181 4.340 -0.000 0.000 0.206 29 Q C 1.422 177.128 176.000 -0.491 0.000 0.980 29 Q CA 1.116 56.693 55.803 -0.378 0.000 0.869 29 Q CB -0.050 28.378 28.738 -0.517 0.000 0.912 29 Q HN 0.618 nan 8.270 nan 0.000 0.436 30 H N -2.409 116.624 119.070 -0.060 0.000 2.672 30 H HA 0.241 4.797 4.556 -0.000 0.000 0.277 30 H C 0.910 176.226 175.328 -0.020 0.000 1.074 30 H CA 0.638 56.660 56.048 -0.042 0.000 1.173 30 H CB 1.354 31.080 29.762 -0.060 0.000 1.558 30 H HN 0.435 nan 8.280 nan 0.000 0.539 31 G N 1.294 110.115 108.800 0.035 0.000 2.148 31 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.254 31 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.254 31 G C 0.600 175.538 174.900 0.063 0.000 0.981 31 G CA 0.282 45.405 45.100 0.039 0.000 0.670 31 G HN 0.673 nan 8.290 nan 0.000 0.528 32 A N -0.176 122.670 122.820 0.043 0.000 2.445 32 A HA 0.532 4.852 4.320 -0.000 0.000 0.242 32 A C 0.800 178.403 177.584 0.031 0.000 1.075 32 A CA 0.281 52.349 52.037 0.053 0.000 0.777 32 A CB 0.267 19.181 19.000 -0.144 0.000 1.013 32 A HN 0.653 nan 8.150 nan 0.000 0.493 33 N N 2.018 120.838 118.700 0.200 0.000 2.410 33 N HA 0.027 4.767 4.740 -0.000 0.000 0.281 33 N C 0.990 176.569 175.510 0.115 0.000 1.241 33 N CA 0.103 53.277 53.050 0.207 0.000 0.998 33 N CB -0.360 38.324 38.487 0.329 0.000 1.376 33 N HN 0.585 nan 8.380 nan 0.000 0.490 34 I N 2.221 122.804 120.570 0.021 0.000 2.151 34 I HA -0.347 3.823 4.170 -0.000 0.000 0.243 34 I C 2.100 178.270 176.117 0.089 0.000 1.080 34 I CA 1.164 62.466 61.300 0.004 0.000 1.339 34 I CB -0.115 37.876 38.000 -0.015 0.000 1.039 34 I HN 0.472 nan 8.210 nan 0.000 0.409 35 M N 0.579 120.231 119.600 0.088 0.000 2.175 35 M HA -0.178 4.302 4.480 -0.000 0.000 0.264 35 M C 2.058 178.430 176.300 0.121 0.000 1.063 35 M CA 1.714 57.065 55.300 0.085 0.000 1.119 35 M CB -0.416 32.222 32.600 0.064 0.000 1.377 35 M HN 0.074 nan 8.290 nan 0.000 0.415 36 E N -0.400 119.917 120.200 0.195 0.000 2.058 36 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 36 E C 1.840 178.647 176.600 0.345 0.000 0.997 36 E CA 1.724 58.287 56.400 0.272 0.000 0.801 36 E CB -0.696 29.218 29.700 0.355 0.000 0.746 36 E HN 0.500 nan 8.360 nan 0.000 0.450 37 F N 0.234 120.328 119.950 0.239 0.000 2.069 37 F HA -0.218 4.308 4.527 -0.000 0.000 0.298 37 F C 2.113 177.891 175.800 -0.037 0.000 1.113 37 F CA 1.646 59.673 58.000 0.045 0.000 1.214 37 F CB -0.725 38.073 39.000 -0.336 0.000 0.978 37 F HN -0.042 nan 8.300 nan 0.000 0.474 38 V N 0.574 120.408 119.914 -0.134 0.000 2.252 38 V HA -0.379 3.741 4.120 -0.000 0.000 0.249 38 V C 2.459 178.467 176.094 -0.143 0.000 1.056 38 V CA 2.573 64.761 62.300 -0.186 0.000 1.022 38 V CB -0.781 31.026 31.823 -0.025 0.000 0.641 38 V HN 0.281 nan 8.190 nan 0.000 0.445 39 K N -0.102 120.268 120.400 -0.049 0.000 2.026 39 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 39 K C 2.272 178.860 176.600 -0.021 0.000 1.048 39 K CA 1.565 57.845 56.287 -0.013 0.000 0.929 39 K CB -0.505 32.013 32.500 0.030 0.000 0.713 39 K HN 0.483 nan 8.250 nan 0.000 0.439 40 A N 0.532 123.350 122.820 -0.003 0.000 1.898 40 A HA -0.153 4.166 4.320 -0.000 0.000 0.216 40 A C 2.029 179.611 177.584 -0.003 0.000 1.181 40 A CA 1.146 53.237 52.037 0.089 0.000 0.620 40 A CB -0.718 18.480 19.000 0.329 0.000 0.819 40 A HN 0.388 nan 8.150 nan 0.000 0.442 41 F N 1.563 121.159 119.950 -0.590 0.000 2.095 41 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 41 F C 1.961 177.597 175.800 -0.272 0.000 1.104 41 F CA 2.162 59.761 58.000 -0.668 0.000 1.232 41 F CB -0.204 38.052 39.000 -1.241 0.000 0.987 41 F HN 0.203 nan 8.300 nan 0.000 0.475 42 N N 0.733 119.354 118.700 -0.131 0.000 2.244 42 N HA -0.098 4.642 4.740 -0.000 0.000 0.183 42 N C 1.953 177.376 175.510 -0.146 0.000 1.016 42 N CA 1.299 54.274 53.050 -0.125 0.000 0.866 42 N CB -0.729 37.755 38.487 -0.004 0.000 0.980 42 N HN 0.449 nan 8.380 nan 0.000 0.430 43 A N 0.707 123.471 122.820 -0.093 0.000 1.930 43 A HA 0.121 4.441 4.320 -0.000 0.000 0.217 43 A C 2.208 179.744 177.584 -0.079 0.000 1.175 43 A CA 1.612 53.614 52.037 -0.058 0.000 0.627 43 A CB -0.580 18.413 19.000 -0.012 0.000 0.815 43 A HN 0.283 nan 8.150 nan 0.000 0.443 44 A N -0.593 122.169 122.820 -0.096 0.000 2.119 44 A HA 0.120 4.440 4.320 -0.000 0.000 0.216 44 A C 1.785 179.257 177.584 -0.187 0.000 1.152 44 A CA 1.809 53.797 52.037 -0.082 0.000 0.708 44 A CB -0.617 18.419 19.000 0.060 0.000 0.805 44 A HN 0.765 nan 8.150 nan 0.000 0.460 45 T N -4.846 109.514 114.554 -0.324 0.000 3.252 45 T HA 0.582 4.931 4.350 -0.000 0.000 0.286 45 T C 1.134 175.711 174.700 -0.205 0.000 1.013 45 T CA 0.534 62.427 62.100 -0.344 0.000 0.914 45 T CB 0.465 68.927 68.868 -0.677 0.000 1.131 45 T HN 0.321 nan 8.240 nan 0.000 0.529 46 A N 3.134 125.870 122.820 -0.139 0.000 1.968 46 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 46 A C 2.379 179.930 177.584 -0.056 0.000 1.169 46 A CA 1.183 53.171 52.037 -0.081 0.000 0.638 46 A CB -0.510 18.454 19.000 -0.060 0.000 0.812 46 A HN 0.691 nan 8.150 nan 0.000 0.446 47 N N 0.862 119.529 118.700 -0.056 0.000 2.188 47 N HA -0.098 4.642 4.740 -0.000 0.000 0.184 47 N C 0.942 176.436 175.510 -0.025 0.000 1.018 47 N CA 1.075 54.104 53.050 -0.035 0.000 0.858 47 N CB -0.735 37.733 38.487 -0.032 0.000 0.989 47 N HN 0.597 nan 8.380 nan 0.000 0.426 48 M N -0.010 119.568 119.600 -0.037 0.000 2.228 48 M HA 0.455 4.934 4.480 -0.000 0.000 0.326 48 M C 0.331 176.625 176.300 -0.009 0.000 1.122 48 M CA -0.311 54.978 55.300 -0.019 0.000 1.161 48 M CB 0.929 33.508 32.600 -0.035 0.000 1.437 48 M HN -0.006 nan 8.290 nan 0.000 0.465 49 G N 0.624 109.435 108.800 0.019 0.000 2.938 49 G HA2 0.470 4.430 3.960 -0.000 0.000 0.308 49 G HA3 0.470 4.430 3.960 -0.000 0.000 0.308 49 G C -0.445 174.488 174.900 0.055 0.000 1.422 49 G CA -0.423 44.693 45.100 0.028 0.000 1.071 49 G HN 0.871 nan 8.290 nan 0.000 0.530 50 D N -0.430 119.994 120.400 0.041 0.000 2.911 50 D HA -0.178 4.462 4.640 -0.000 0.000 0.199 50 D C 1.396 177.717 176.300 0.035 0.000 1.041 50 D CA 1.398 55.432 54.000 0.057 0.000 1.013 50 D CB -1.252 39.601 40.800 0.087 0.000 1.093 50 D HN 0.997 nan 8.370 nan 0.000 0.431 51 A N 0.348 123.164 122.820 -0.007 0.000 2.547 51 A HA 0.345 4.665 4.320 -0.000 0.000 0.233 51 A C 0.766 178.133 177.584 -0.362 0.000 1.067 51 A CA 0.250 52.131 52.037 -0.259 0.000 0.763 51 A CB 0.191 19.117 19.000 -0.123 0.000 1.007 51 A HN 0.289 nan 8.150 nan 0.000 0.506 52 I N 1.540 121.686 120.570 -0.707 0.000 2.416 52 I HA 0.208 4.378 4.170 -0.000 0.000 0.288 52 I C -0.500 175.507 176.117 -0.184 0.000 1.051 52 I CA -0.063 61.022 61.300 -0.358 0.000 1.375 52 I CB 1.076 38.856 38.000 -0.367 0.000 1.407 52 I HN 0.251 nan 8.210 nan 0.000 0.516 53 V N 8.486 128.400 119.914 0.001 0.000 2.326 53 V HA 0.287 4.407 4.120 -0.000 0.000 0.281 53 V C -2.292 173.891 176.094 0.147 0.000 1.015 53 V CA -1.943 60.419 62.300 0.103 0.000 0.823 53 V CB 1.112 33.065 31.823 0.218 0.000 1.009 53 V HN 0.565 nan 8.190 nan 0.000 0.436 54 P HA 0.211 nan 4.420 nan 0.000 0.271 54 P C -0.691 176.714 177.300 0.176 0.000 1.220 54 P CA 0.237 63.398 63.100 0.101 0.000 0.768 54 P CB 1.197 32.939 31.700 0.070 0.000 0.848 55 V N 3.044 123.062 119.914 0.175 0.000 2.760 55 V HA 0.404 4.524 4.120 -0.000 0.000 0.309 55 V C -1.036 175.157 176.094 0.165 0.000 1.077 55 V CA -0.733 61.725 62.300 0.263 0.000 0.910 55 V CB 1.994 34.070 31.823 0.421 0.000 1.008 55 V HN 0.471 nan 8.190 nan 0.000 0.424 56 E N 5.161 125.486 120.200 0.209 0.000 2.182 56 E HA 0.562 4.912 4.350 -0.000 0.000 0.258 56 E C -1.535 175.161 176.600 0.160 0.000 0.879 56 E CA -0.675 55.798 56.400 0.121 0.000 0.754 56 E CB 1.426 31.184 29.700 0.098 0.000 1.162 56 E HN 0.654 nan 8.360 nan 0.000 0.419 57 I N 3.470 124.062 120.570 0.037 0.000 2.321 57 I HA 0.217 4.387 4.170 -0.000 0.000 0.291 57 I C -0.014 176.091 176.117 -0.021 0.000 0.998 57 I CA -0.252 61.065 61.300 0.028 0.000 1.227 57 I CB 1.901 39.729 38.000 -0.287 0.000 1.368 57 I HN 0.328 nan 8.210 nan 0.000 0.466 58 T N 7.317 121.896 114.554 0.041 0.000 2.749 58 T HA 0.655 5.005 4.350 -0.000 0.000 0.287 58 T C -0.011 174.565 174.700 -0.207 0.000 0.970 58 T CA -0.234 61.788 62.100 -0.130 0.000 0.980 58 T CB 0.403 69.203 68.868 -0.113 0.000 0.924 58 T HN 0.262 nan 8.240 nan 0.000 0.456 59 I N 3.230 123.581 120.570 -0.364 0.000 2.474 59 I HA 0.477 4.647 4.170 -0.000 0.000 0.294 59 I C -0.743 175.103 176.117 -0.451 0.000 1.005 59 I CA -1.067 60.085 61.300 -0.246 0.000 1.113 59 I CB 1.460 39.369 38.000 -0.151 0.000 1.289 59 I HN 0.539 nan 8.210 nan 0.000 0.436 60 Y N 2.431 122.764 120.300 0.054 0.000 2.545 60 Y HA 0.488 5.038 4.550 -0.000 0.000 0.324 60 Y C 1.255 177.175 175.900 0.034 0.000 1.220 60 Y CA -0.586 57.532 58.100 0.031 0.000 1.290 60 Y CB 1.151 39.632 38.460 0.036 0.000 1.355 60 Y HN 0.588 nan 8.280 nan 0.000 0.516 61 A N -0.029 122.913 122.820 0.203 0.000 2.119 61 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 61 A C 1.180 178.829 177.584 0.109 0.000 1.153 61 A CA 1.503 53.610 52.037 0.117 0.000 0.692 61 A CB -0.685 18.369 19.000 0.091 0.000 0.799 61 A HN 0.772 nan 8.150 nan 0.000 0.458 62 D N -2.021 118.454 120.400 0.126 0.000 2.368 62 D HA 0.108 4.748 4.640 -0.000 0.000 0.218 62 D C 0.772 177.143 176.300 0.117 0.000 1.112 62 D CA -0.058 54.000 54.000 0.097 0.000 0.834 62 D CB -0.214 40.629 40.800 0.070 0.000 0.953 62 D HN 0.448 nan 8.370 nan 0.000 0.505 63 R N -0.938 119.655 120.500 0.154 0.000 3.224 63 R HA -0.136 4.204 4.340 -0.000 0.000 0.473 63 R C 0.322 176.783 176.300 0.268 0.000 0.599 63 R CA 0.935 57.144 56.100 0.182 0.000 1.436 63 R CB -2.474 27.913 30.300 0.145 0.000 2.091 63 R HN 0.376 nan 8.270 nan 0.000 0.386 64 S N 1.063 116.910 115.700 0.245 0.000 2.589 64 S HA 0.537 5.007 4.470 -0.000 0.000 0.265 64 S C 0.091 174.958 174.600 0.445 0.000 1.342 64 S CA -0.012 58.336 58.200 0.246 0.000 1.005 64 S CB 0.627 63.888 63.200 0.101 0.000 0.909 64 S HN 0.394 nan 8.310 nan 0.000 0.555 65 F N -2.229 117.885 119.950 0.272 0.000 2.713 65 F HA 0.804 5.331 4.527 -0.000 0.000 0.311 65 F C -0.687 175.289 175.800 0.294 0.000 1.141 65 F CA -0.645 57.514 58.000 0.265 0.000 0.939 65 F CB 1.230 40.319 39.000 0.147 0.000 1.325 65 F HN 0.865 nan 8.300 nan 0.000 0.453 66 T N -0.381 114.447 114.554 0.456 0.000 2.865 66 T HA 0.867 5.217 4.350 -0.000 0.000 0.294 66 T C -1.275 173.742 174.700 0.528 0.000 1.119 66 T CA -0.736 61.565 62.100 0.336 0.000 1.007 66 T CB 2.284 71.256 68.868 0.173 0.000 1.225 66 T HN 1.401 nan 8.240 nan 0.000 0.515 67 F N -0.913 119.229 119.950 0.321 0.000 2.645 67 F HA 0.857 5.384 4.527 -0.000 0.000 0.310 67 F C -2.060 173.875 175.800 0.224 0.000 1.102 67 F CA -1.392 56.794 58.000 0.310 0.000 0.952 67 F CB 1.268 40.579 39.000 0.520 0.000 1.326 67 F HN 0.530 nan 8.300 nan 0.000 0.456 68 V N 1.533 121.619 119.914 0.286 0.000 2.709 68 V HA 0.648 4.768 4.120 -0.000 0.000 0.308 68 V C -0.278 176.011 176.094 0.325 0.000 1.062 68 V CA -0.341 62.054 62.300 0.159 0.000 0.901 68 V CB 2.111 33.983 31.823 0.082 0.000 1.003 68 V HN 1.114 nan 8.190 nan 0.000 0.425 69 T N 1.997 116.725 114.554 0.290 0.000 2.934 69 T HA 0.802 5.152 4.350 -0.000 0.000 0.283 69 T C -0.444 174.346 174.700 0.150 0.000 1.005 69 T CA -0.721 61.545 62.100 0.277 0.000 1.041 69 T CB 2.221 71.244 68.868 0.259 0.000 1.042 69 T HN 0.519 nan 8.240 nan 0.000 0.505 70 K N 0.145 120.622 120.400 0.128 0.000 2.261 70 K HA 0.622 4.942 4.320 -0.000 0.000 0.242 70 K C -0.069 176.567 176.600 0.060 0.000 1.083 70 K CA -0.884 55.451 56.287 0.081 0.000 0.880 70 K CB 1.373 33.917 32.500 0.074 0.000 1.353 70 K HN 0.902 nan 8.250 nan 0.000 0.486 71 T N -0.002 114.581 114.554 0.049 0.000 2.918 71 T HA 0.270 4.620 4.350 -0.000 0.000 0.302 71 T C -2.423 172.303 174.700 0.044 0.000 1.045 71 T CA -1.473 60.654 62.100 0.044 0.000 1.114 71 T CB 0.529 69.424 68.868 0.046 0.000 0.965 71 T HN 0.127 nan 8.240 nan 0.000 0.540 72 P HA 0.207 nan 4.420 nan 0.000 0.267 72 P C -2.388 174.959 177.300 0.079 0.000 1.200 72 P CA -1.106 62.007 63.100 0.022 0.000 0.772 72 P CB -0.689 31.045 31.700 0.057 0.000 0.855 73 P HA -0.128 nan 4.420 nan 0.000 0.266 73 P C 0.567 177.948 177.300 0.134 0.000 1.186 73 P CA 0.627 63.784 63.100 0.096 0.000 0.767 73 P CB 0.285 32.042 31.700 0.096 0.000 0.820 74 A N 2.987 125.862 122.820 0.093 0.000 1.933 74 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 74 A C 2.149 179.780 177.584 0.079 0.000 1.175 74 A CA 2.212 54.296 52.037 0.079 0.000 0.628 74 A CB -1.606 17.426 19.000 0.052 0.000 0.814 74 A HN 0.617 nan 8.150 nan 0.000 0.444 75 S N -1.509 114.241 115.700 0.083 0.000 2.382 75 S HA -0.239 4.231 4.470 -0.000 0.000 0.228 75 S C 1.916 176.567 174.600 0.084 0.000 1.027 75 S CA 1.369 59.611 58.200 0.070 0.000 0.991 75 S CB -0.864 62.376 63.200 0.067 0.000 0.823 75 S HN 0.649 nan 8.310 nan 0.000 0.469 76 Y N 2.450 122.762 120.300 0.021 0.000 2.181 76 Y HA -0.020 4.530 4.550 -0.000 0.000 0.288 76 Y C 1.926 177.838 175.900 0.019 0.000 1.146 76 Y CA 1.418 59.532 58.100 0.022 0.000 1.164 76 Y CB -0.389 38.087 38.460 0.026 0.000 0.982 76 Y HN 0.215 nan 8.280 nan 0.000 0.515 77 L N -0.673 120.579 121.223 0.048 0.000 2.044 77 L HA -0.168 4.172 4.340 -0.000 0.000 0.205 77 L C 2.410 179.234 176.870 -0.077 0.000 1.075 77 L CA 1.202 56.030 54.840 -0.020 0.000 0.747 77 L CB -0.573 41.534 42.059 0.079 0.000 0.903 77 L HN 0.196 nan 8.230 nan 0.000 0.435 78 I N -0.148 120.400 120.570 -0.036 0.000 2.118 78 I HA -0.344 3.826 4.170 -0.000 0.000 0.241 78 I C 2.751 178.824 176.117 -0.074 0.000 1.070 78 I CA 1.545 62.822 61.300 -0.038 0.000 1.327 78 I CB -0.344 37.649 38.000 -0.012 0.000 1.034 78 I HN 0.184 nan 8.210 nan 0.000 0.405 79 R N 0.316 120.755 120.500 -0.102 0.000 2.120 79 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 79 R C 2.270 178.464 176.300 -0.175 0.000 1.123 79 R CA 1.065 57.094 56.100 -0.118 0.000 0.975 79 R CB -0.197 30.040 30.300 -0.107 0.000 0.866 79 R HN 0.105 nan 8.270 nan 0.000 0.446 80 K N 0.566 120.795 120.400 -0.286 0.000 2.031 80 K HA 0.028 4.348 4.320 -0.000 0.000 0.205 80 K C 1.792 178.307 176.600 -0.142 0.000 1.049 80 K CA 1.508 57.627 56.287 -0.281 0.000 0.939 80 K CB -0.267 31.975 32.500 -0.431 0.000 0.717 80 K HN 0.146 nan 8.250 nan 0.000 0.438 81 A N -0.114 122.641 122.820 -0.108 0.000 2.066 81 A HA 0.064 4.384 4.320 -0.000 0.000 0.218 81 A C 2.022 179.577 177.584 -0.048 0.000 1.157 81 A CA 1.580 53.581 52.037 -0.060 0.000 0.670 81 A CB -0.488 18.488 19.000 -0.042 0.000 0.804 81 A HN 0.293 nan 8.150 nan 0.000 0.453 82 A N -1.803 120.985 122.820 -0.055 0.000 2.218 82 A HA 0.422 4.742 4.320 -0.000 0.000 0.209 82 A C 1.763 179.326 177.584 -0.034 0.000 1.168 82 A CA 1.124 53.138 52.037 -0.037 0.000 0.804 82 A CB -0.724 18.256 19.000 -0.033 0.000 0.834 82 A HN 1.778 nan 8.150 nan 0.000 0.482 83 G N -0.867 107.904 108.800 -0.047 0.000 2.143 83 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.248 83 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.248 83 G C 0.043 174.921 174.900 -0.036 0.000 0.991 83 G CA 0.203 45.279 45.100 -0.040 0.000 0.689 83 G HN 0.406 nan 8.290 nan 0.000 0.522 84 L N 1.374 122.571 121.223 -0.043 0.000 2.407 84 L HA 0.410 4.750 4.340 -0.000 0.000 0.282 84 L C 0.791 177.641 176.870 -0.034 0.000 1.110 84 L CA 0.183 55.008 54.840 -0.025 0.000 0.863 84 L CB 0.383 42.430 42.059 -0.020 0.000 1.207 84 L HN 0.639 nan 8.230 nan 0.000 0.454 85 E N 4.260 124.443 120.200 -0.028 0.000 2.343 85 E HA 0.474 4.823 4.350 -0.000 0.000 0.270 85 E C -1.167 175.395 176.600 -0.063 0.000 0.895 85 E CA -1.135 55.241 56.400 -0.041 0.000 0.767 85 E CB 2.148 31.817 29.700 -0.052 0.000 1.248 85 E HN 0.480 nan 8.360 nan 0.000 0.440 86 K N 0.941 121.313 120.400 -0.047 0.000 2.138 86 K HA 0.632 4.952 4.320 -0.000 0.000 0.251 86 K C 0.387 176.905 176.600 -0.138 0.000 1.015 86 K CA 0.162 56.409 56.287 -0.067 0.000 0.917 86 K CB 0.969 33.468 32.500 -0.001 0.000 1.021 86 K HN 0.895 nan 8.250 nan 0.000 0.485 90 K N 0.607 121.096 120.400 0.148 0.000 2.610 90 K HA 0.379 4.699 4.320 -0.000 0.000 0.278 90 K C -2.945 173.686 176.600 0.051 0.000 0.964 90 K CA -1.580 54.750 56.287 0.071 0.000 0.859 90 K CB 1.388 33.917 32.500 0.048 0.000 1.434 90 K HN 0.276 nan 8.250 nan 0.000 0.410 91 P HA 0.377 nan 4.420 nan 0.000 0.269 91 P C 0.065 177.375 177.300 0.017 0.000 1.209 91 P CA 0.560 63.672 63.100 0.019 0.000 0.776 91 P CB 0.594 32.303 31.700 0.014 0.000 0.876 92 G N 1.310 110.117 108.800 0.011 0.000 2.568 92 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.222 92 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.222 92 G C -0.661 174.246 174.900 0.012 0.000 1.321 92 G CA -0.880 44.225 45.100 0.010 0.000 0.893 92 G HN 0.638 nan 8.290 nan 0.000 0.569 93 R N 2.162 122.668 120.500 0.011 0.000 2.504 93 R HA 0.176 4.516 4.340 -0.000 0.000 0.291 93 R C 0.681 176.994 176.300 0.021 0.000 0.974 93 R CA 1.100 57.207 56.100 0.012 0.000 1.077 93 R CB -0.434 29.872 30.300 0.010 0.000 0.926 93 R HN 0.722 nan 8.270 nan 0.000 0.407 94 E N 2.554 122.767 120.200 0.022 0.000 2.343 94 E HA 0.393 4.743 4.350 -0.000 0.000 0.270 94 E C -0.813 175.801 176.600 0.023 0.000 0.895 94 E CA -1.063 55.357 56.400 0.033 0.000 0.767 94 E CB 2.180 31.918 29.700 0.063 0.000 1.248 94 E HN 0.201 nan 8.360 nan 0.000 0.440 95 K N 0.985 121.399 120.400 0.024 0.000 2.144 95 K HA 0.353 4.673 4.320 -0.000 0.000 0.270 95 K C 0.019 176.629 176.600 0.018 0.000 1.005 95 K CA -0.627 55.670 56.287 0.016 0.000 0.932 95 K CB 1.848 34.355 32.500 0.011 0.000 1.021 95 K HN 0.221 nan 8.250 nan 0.000 0.462 96 V N 1.149 121.070 119.914 0.011 0.000 3.697 96 V HA 0.145 4.265 4.120 -0.000 0.000 0.285 96 V C 0.826 176.924 176.094 0.007 0.000 1.041 96 V CA 0.090 62.395 62.300 0.009 0.000 1.045 96 V CB 1.236 33.062 31.823 0.004 0.000 1.227 96 V HN 0.965 nan 8.190 nan 0.000 0.448 97 G N 0.451 109.254 108.800 0.004 0.000 2.434 97 G HA2 0.748 4.707 3.960 -0.000 0.000 0.330 97 G HA3 0.748 4.707 3.960 -0.000 0.000 0.330 97 G C -0.757 174.140 174.900 -0.004 0.000 1.155 97 G CA -0.649 44.450 45.100 -0.002 0.000 0.917 97 G HN 0.887 nan 8.290 nan 0.000 0.493 103 Q N 2.745 122.544 119.800 -0.003 0.000 2.212 103 Q HA 0.228 4.568 4.340 -0.000 0.000 0.213 103 Q C 1.084 177.084 176.000 0.001 0.000 0.874 103 Q CA 0.641 56.443 55.803 -0.002 0.000 0.965 103 Q CB 0.266 29.001 28.738 -0.005 0.000 1.074 103 Q HN 0.359 nan 8.270 nan 0.000 0.473 104 V N 0.014 119.929 119.914 0.002 0.000 2.358 104 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 104 V C 2.342 178.440 176.094 0.007 0.000 1.047 104 V CA 1.694 63.997 62.300 0.004 0.000 1.035 104 V CB -0.280 31.544 31.823 0.003 0.000 0.658 104 V HN 0.716 nan 8.190 nan 0.000 0.452 105 L N 0.359 121.586 121.223 0.006 0.000 2.046 105 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 105 L C 2.636 179.511 176.870 0.009 0.000 1.077 105 L CA 2.021 56.865 54.840 0.007 0.000 0.747 105 L CB -0.493 41.570 42.059 0.006 0.000 0.896 105 L HN 0.539 nan 8.230 nan 0.000 0.432 106 E N -0.106 120.100 120.200 0.009 0.000 2.208 106 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 106 E C 1.917 178.526 176.600 0.015 0.000 0.988 106 E CA 1.111 57.517 56.400 0.011 0.000 0.828 106 E CB -0.516 29.190 29.700 0.010 0.000 0.763 106 E HN 0.448 nan 8.360 nan 0.000 0.478 107 I N 0.974 121.553 120.570 0.016 0.000 2.546 107 I HA -0.135 4.035 4.170 -0.000 0.000 0.255 107 I C 2.327 178.458 176.117 0.023 0.000 1.163 107 I CA 0.836 62.150 61.300 0.022 0.000 1.457 107 I CB -0.208 37.804 38.000 0.020 0.000 1.092 107 I HN 0.277 nan 8.210 nan 0.000 0.434 108 A N 0.506 123.337 122.820 0.018 0.000 1.930 108 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 108 A C 2.126 179.721 177.584 0.018 0.000 1.175 108 A CA 1.490 53.538 52.037 0.018 0.000 0.627 108 A CB -0.303 18.706 19.000 0.014 0.000 0.815 108 A HN 0.177 nan 8.150 nan 0.000 0.443 109 K N -0.137 120.273 120.400 0.017 0.000 2.525 109 K HA 0.051 4.370 4.320 -0.000 0.000 0.192 109 K C 1.938 178.550 176.600 0.019 0.000 1.029 109 K CA 0.633 56.929 56.287 0.016 0.000 1.029 109 K CB -0.011 32.497 32.500 0.013 0.000 0.814 109 K HN 0.666 nan 8.250 nan 0.000 0.503 110 Q N -0.454 119.360 119.800 0.023 0.000 2.226 110 Q HA 0.059 4.399 4.340 -0.000 0.000 0.199 110 Q C 0.819 176.836 176.000 0.029 0.000 0.945 110 Q CA 0.683 56.502 55.803 0.028 0.000 0.861 110 Q CB 0.385 29.144 28.738 0.035 0.000 0.953 110 Q HN 0.012 nan 8.270 nan 0.000 0.490 111 K N 0.119 120.537 120.400 0.030 0.000 2.437 111 K HA 0.155 4.475 4.320 -0.000 0.000 0.198 111 K C 1.350 177.965 176.600 0.025 0.000 1.024 111 K CA 0.145 56.450 56.287 0.031 0.000 1.148 111 K CB 0.247 32.767 32.500 0.034 0.000 0.860 111 K HN 0.269 nan 8.250 nan 0.000 0.515 112 M N 1.196 120.809 119.600 0.021 0.000 2.214 112 M HA -0.023 4.457 4.480 -0.000 0.000 0.257 112 M C -0.926 175.385 176.300 0.017 0.000 1.125 112 M CA 1.289 56.599 55.300 0.018 0.000 1.099 112 M CB -1.214 31.395 32.600 0.015 0.000 1.209 112 M HN -0.009 nan 8.290 nan 0.000 0.448 121 E N 0.525 120.729 120.200 0.007 0.000 2.447 121 E HA 0.684 5.034 4.350 -0.000 0.000 0.258 121 E C -0.402 176.202 176.600 0.008 0.000 0.916 121 E CA -0.563 55.841 56.400 0.007 0.000 0.846 121 E CB 1.269 30.973 29.700 0.006 0.000 1.517 121 E HN 0.098 nan 8.360 nan 0.000 0.418 122 A N 0.294 123.118 122.820 0.007 0.000 2.515 122 A HA 0.404 4.724 4.320 -0.000 0.000 0.263 122 A C 0.544 178.133 177.584 0.008 0.000 1.096 122 A CA 0.406 52.447 52.037 0.007 0.000 0.769 122 A CB -0.400 18.604 19.000 0.006 0.000 1.040 122 A HN 0.613 nan 8.150 nan 0.000 0.505 123 A N 3.509 126.334 122.820 0.009 0.000 2.728 123 A HA 0.467 4.787 4.320 -0.000 0.000 0.258 123 A C 1.731 179.320 177.584 0.009 0.000 1.454 123 A CA 0.776 52.819 52.037 0.010 0.000 1.146 123 A CB -1.388 17.619 19.000 0.012 0.000 0.985 123 A HN 1.914 nan 8.150 nan 0.000 0.603 124 A N 1.417 124.241 122.820 0.008 0.000 2.459 124 A HA -0.331 3.989 4.320 -0.000 0.000 0.242 124 A C 2.125 179.714 177.584 0.007 0.000 1.846 124 A CA 2.191 54.232 52.037 0.007 0.000 1.011 124 A CB -0.836 18.168 19.000 0.006 0.000 0.686 124 A HN 0.606 nan 8.150 nan 0.000 0.510 125 R N -0.944 119.560 120.500 0.007 0.000 2.303 125 R HA 0.009 4.349 4.340 -0.000 0.000 0.225 125 R C 1.000 177.305 176.300 0.008 0.000 1.114 125 R CA 1.430 57.534 56.100 0.006 0.000 1.007 125 R CB -0.200 30.104 30.300 0.006 0.000 0.861 125 R HN 0.664 nan 8.270 nan 0.000 0.471 126 M N 0.135 119.740 119.600 0.009 0.000 3.075 126 M HA 0.227 4.707 4.480 -0.000 0.000 0.340 126 M C -0.279 176.028 176.300 0.013 0.000 1.329 126 M CA -0.036 55.271 55.300 0.011 0.000 0.778 126 M CB 0.850 33.457 32.600 0.012 0.000 1.389 126 M HN 0.078 nan 8.290 nan 0.000 0.499 127 I N -1.741 118.836 120.570 0.011 0.000 4.505 127 I HA 0.183 4.353 4.170 -0.000 0.000 0.294 127 I C 1.876 177.998 176.117 0.009 0.000 1.144 127 I CA 0.480 61.788 61.300 0.012 0.000 1.325 127 I CB 0.199 38.207 38.000 0.014 0.000 1.663 127 I HN 0.343 nan 8.210 nan 0.000 0.454 128 A N 0.709 123.534 122.820 0.007 0.000 1.930 128 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 128 A C 2.121 179.708 177.584 0.005 0.000 1.175 128 A CA 2.025 54.065 52.037 0.005 0.000 0.627 128 A CB -1.138 17.865 19.000 0.005 0.000 0.815 128 A HN 0.460 nan 8.150 nan 0.000 0.443 129 G N -1.460 107.343 108.800 0.006 0.000 2.572 129 G HA2 0.055 4.015 3.960 -0.000 0.000 0.216 129 G HA3 0.055 4.015 3.960 -0.000 0.000 0.216 129 G C 1.629 176.533 174.900 0.007 0.000 1.133 129 G CA 1.019 46.122 45.100 0.006 0.000 0.791 129 G HN 0.453 nan 8.290 nan 0.000 0.538 130 S N 0.765 116.470 115.700 0.009 0.000 2.387 130 S HA 0.070 4.540 4.470 -0.000 0.000 0.226 130 S C 2.754 177.359 174.600 0.008 0.000 1.026 130 S CA 0.980 59.186 58.200 0.010 0.000 0.972 130 S CB -0.156 63.053 63.200 0.014 0.000 0.814 130 S HN 0.520 nan 8.310 nan 0.000 0.477 131 A N 1.692 124.516 122.820 0.006 0.000 1.930 131 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 131 A C 2.096 179.681 177.584 0.002 0.000 1.175 131 A CA 1.017 53.055 52.037 0.002 0.000 0.627 131 A CB -0.345 18.654 19.000 -0.000 0.000 0.815 131 A HN 0.384 nan 8.150 nan 0.000 0.443 132 R N -0.068 120.433 120.500 0.003 0.000 2.148 132 R HA -0.004 4.336 4.340 -0.000 0.000 0.223 132 R C 1.639 177.940 176.300 0.003 0.000 1.088 132 R CA 1.226 57.328 56.100 0.002 0.000 0.985 132 R CB -0.184 30.117 30.300 0.002 0.000 0.880 132 R HN 0.434 nan 8.270 nan 0.000 0.451 133 S N 0.468 116.171 115.700 0.004 0.000 2.660 133 S HA 0.025 4.495 4.470 -0.000 0.000 0.223 133 S C 1.379 175.982 174.600 0.005 0.000 0.963 133 S CA 0.529 58.732 58.200 0.005 0.000 0.932 133 S CB 0.144 63.348 63.200 0.006 0.000 0.775 133 S HN 0.273 nan 8.310 nan 0.000 0.531 134 M N 0.699 120.302 119.600 0.004 0.000 2.491 134 M HA 0.239 4.719 4.480 -0.000 0.000 0.259 134 M C 0.732 177.034 176.300 0.003 0.000 1.163 134 M CA 0.087 55.389 55.300 0.005 0.000 1.109 134 M CB 0.720 33.323 32.600 0.004 0.000 1.353 134 M HN 0.278 nan 8.290 nan 0.000 0.500 135 G N 1.185 109.986 108.800 0.002 0.000 2.415 135 G HA2 0.524 4.484 3.960 -0.000 0.000 0.317 135 G HA3 0.524 4.484 3.960 -0.000 0.000 0.317 135 G C -1.100 173.800 174.900 0.000 0.000 1.152 135 G CA -0.341 44.760 45.100 0.001 0.000 0.956 135 G HN 0.033 nan 8.290 nan 0.000 0.458 136 V N 3.079 122.993 119.914 -0.000 0.000 2.481 136 V HA 0.275 4.395 4.120 -0.000 0.000 0.286 136 V C 0.088 176.181 176.094 -0.002 0.000 1.042 136 V CA -0.929 61.369 62.300 -0.002 0.000 0.928 136 V CB 1.653 33.472 31.823 -0.005 0.000 0.986 136 V HN 0.653 nan 8.190 nan 0.000 0.462 137 E N 2.906 123.105 120.200 -0.002 0.000 2.354 137 E HA 0.332 4.681 4.350 -0.000 0.000 0.269 137 E C -0.690 175.909 176.600 -0.002 0.000 1.036 137 E CA -0.153 56.246 56.400 -0.002 0.000 0.876 137 E CB 1.815 31.514 29.700 -0.001 0.000 1.009 137 E HN 0.426 nan 8.360 nan 0.000 0.416 138 V N 2.165 122.078 119.914 -0.002 0.000 2.630 138 V HA 0.175 4.295 4.120 -0.000 0.000 0.305 138 V C 1.118 177.211 176.094 -0.001 0.000 1.046 138 V CA -0.620 61.679 62.300 -0.002 0.000 0.934 138 V CB 1.577 33.399 31.823 -0.001 0.000 1.003 138 V HN 0.528 nan 8.190 nan 0.000 0.451 139 V N 1.886 121.799 119.914 -0.001 0.000 2.690 139 V HA 0.233 4.353 4.120 -0.000 0.000 0.240 139 V C 1.788 177.882 176.094 -0.001 0.000 1.078 139 V CA 1.282 63.581 62.300 -0.001 0.000 1.102 139 V CB -0.094 31.728 31.823 -0.002 0.000 0.800 139 V HN 0.988 nan 8.190 nan 0.000 0.479 140 G N 0.218 109.018 108.800 -0.000 0.000 3.959 140 G HA2 0.563 4.522 3.960 -0.000 0.000 0.298 140 G HA3 0.563 4.522 3.960 -0.000 0.000 0.298 140 G C 0.388 175.288 174.900 0.001 0.000 1.211 140 G CA 0.587 45.687 45.100 0.000 0.000 1.001 140 G HN 0.503 nan 8.290 nan 0.000 0.561 141 A N 0.000 122.820 122.820 0.001 0.000 2.254 141 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 141 A CA 0.000 52.038 52.037 0.001 0.000 0.836 141 A CB 0.000 19.001 19.000 0.001 0.000 0.831 141 A HN 0.000 nan 8.150 nan 0.000 0.486