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 1vch_1_B DATA FIRST_RESID 1 DATA SEQUENCE METYPITVGG VTRHVPLIEP LPGRRIPLVE FLGDPEFTRA AAEALRPLVP DATA SEQUENCE KEAEILFTTE TSPIPLTHVL AEALGLPYVV ARRRRRPYME DPIIQEVQTX DATA SEQUENCE XXXXGEVLWL DRRFAEKLLN QRVVLVSDVV ASGETMRAME KMVLRAGGHV DATA SEQUENCE VARLAVFRQG TPGLAVDTVA ELPVL 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 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 E N 1.270 121.472 120.200 0.004 0.000 2.360 2 E HA 0.573 4.923 4.350 0.000 0.000 0.269 2 E C 0.200 176.818 176.600 0.031 0.000 1.022 2 E CA -0.200 56.211 56.400 0.017 0.000 0.887 2 E CB 0.819 30.532 29.700 0.022 0.000 0.990 2 E HN 0.613 nan 8.360 nan 0.000 0.426 3 T N -0.119 114.465 114.554 0.051 0.000 2.896 3 T HA 0.465 4.815 4.350 0.000 0.000 0.297 3 T C -1.376 173.418 174.700 0.157 0.000 1.108 3 T CA -0.852 61.296 62.100 0.081 0.000 1.004 3 T CB 1.047 69.951 68.868 0.061 0.000 1.159 3 T HN 0.447 nan 8.240 nan 0.000 0.499 4 Y N 2.307 122.619 120.300 0.021 0.000 2.406 4 Y HA 0.570 5.120 4.550 0.000 0.000 0.340 4 Y C -2.720 173.194 175.900 0.023 0.000 0.975 4 Y CA -2.464 55.650 58.100 0.023 0.000 1.056 4 Y CB 2.582 41.032 38.460 -0.017 0.000 1.210 4 Y HN 0.524 nan 8.280 nan 0.000 0.448 5 P HA 0.258 nan 4.420 nan 0.000 0.281 5 P C -0.878 176.242 177.300 -0.300 0.000 1.286 5 P CA 0.180 63.061 63.100 -0.366 0.000 0.772 5 P CB 0.792 32.326 31.700 -0.276 0.000 0.862 6 I N 0.496 120.973 120.570 -0.155 0.000 2.530 6 I HA 0.688 4.858 4.170 0.000 0.000 0.297 6 I C -0.731 175.450 176.117 0.106 0.000 1.011 6 I CA -0.654 60.675 61.300 0.050 0.000 1.107 6 I CB 2.361 40.417 38.000 0.092 0.000 1.285 6 I HN 0.054 nan 8.210 nan 0.000 0.436 7 T N 4.697 119.390 114.554 0.231 0.000 2.886 7 T HA 0.667 5.017 4.350 0.000 0.000 0.292 7 T C -0.735 174.130 174.700 0.275 0.000 1.012 7 T CA -0.542 61.694 62.100 0.225 0.000 0.982 7 T CB 2.223 71.147 68.868 0.094 0.000 1.018 7 T HN 0.485 nan 8.240 nan 0.000 0.451 8 V N 1.459 121.546 119.914 0.289 0.000 2.668 8 V HA 0.650 4.770 4.120 0.000 0.000 0.304 8 V C 0.761 176.905 176.094 0.083 0.000 1.071 8 V CA -0.590 61.779 62.300 0.114 0.000 0.894 8 V CB 1.600 33.416 31.823 -0.011 0.000 1.008 8 V HN 1.250 nan 8.190 nan 0.000 0.425 9 G N 3.218 112.029 108.800 0.018 0.000 2.421 9 G HA2 0.087 4.048 3.960 0.000 0.000 0.300 9 G HA3 0.087 4.048 3.960 0.000 0.000 0.300 9 G C 1.327 176.253 174.900 0.044 0.000 0.974 9 G CA 1.225 46.333 45.100 0.013 0.000 1.062 9 G HN 2.481 nan 8.290 nan 0.000 0.514 10 G N -3.074 105.758 108.800 0.054 0.000 2.234 10 G HA2 -0.120 3.840 3.960 0.000 0.000 0.260 10 G HA3 -0.120 3.840 3.960 0.000 0.000 0.260 10 G C 0.475 175.420 174.900 0.075 0.000 0.987 10 G CA 0.604 45.736 45.100 0.054 0.000 0.625 10 G HN 1.689 nan 8.290 nan 0.000 0.532 11 V N 1.961 121.954 119.914 0.133 0.000 2.370 11 V HA 0.622 4.743 4.120 0.000 0.000 0.279 11 V C 0.484 176.667 176.094 0.147 0.000 1.029 11 V CA 0.074 62.473 62.300 0.165 0.000 0.870 11 V CB 1.510 33.511 31.823 0.297 0.000 0.984 11 V HN 0.269 nan 8.190 nan 0.000 0.451 12 T N 6.043 120.589 114.554 -0.013 0.000 2.859 12 T HA 0.616 4.966 4.350 0.000 0.000 0.281 12 T C -0.286 174.200 174.700 -0.356 0.000 1.005 12 T CA -0.704 61.302 62.100 -0.158 0.000 1.025 12 T CB 1.079 69.834 68.868 -0.188 0.000 0.977 12 T HN 0.440 nan 8.240 nan 0.000 0.458 13 R N 1.887 122.077 120.500 -0.517 0.000 2.575 13 R HA 0.288 4.629 4.340 0.000 0.000 0.293 13 R C -1.007 174.978 176.300 -0.525 0.000 0.983 13 R CA -0.722 55.034 56.100 -0.573 0.000 0.887 13 R CB 1.295 31.080 30.300 -0.857 0.000 1.184 13 R HN 0.690 nan 8.270 nan 0.000 0.445 14 H N 2.550 121.516 119.070 -0.174 0.000 2.741 14 H HA 0.228 4.784 4.556 0.000 0.000 0.282 14 H C 0.343 175.606 175.328 -0.107 0.000 1.122 14 H CA -0.329 55.644 56.048 -0.124 0.000 1.293 14 H CB 1.012 30.715 29.762 -0.098 0.000 1.415 14 H HN 0.309 nan 8.280 nan 0.000 0.472 15 V N 2.364 122.267 119.914 -0.018 0.000 2.630 15 V HA 0.568 4.688 4.120 0.000 0.000 0.305 15 V C -2.420 173.681 176.094 0.012 0.000 1.046 15 V CA -2.514 59.767 62.300 -0.031 0.000 0.934 15 V CB 2.388 34.159 31.823 -0.087 0.000 1.003 15 V HN 0.396 nan 8.190 nan 0.000 0.451 16 P HA 0.318 nan 4.420 nan 0.000 0.273 16 P C -0.883 176.413 177.300 -0.007 0.000 1.250 16 P CA -0.289 62.812 63.100 0.001 0.000 0.793 16 P CB 0.880 32.573 31.700 -0.011 0.000 1.011 17 L N 0.574 121.791 121.223 -0.010 0.000 2.334 17 L HA 0.611 4.951 4.340 0.000 0.000 0.273 17 L C 0.556 177.405 176.870 -0.034 0.000 1.013 17 L CA -1.101 53.721 54.840 -0.031 0.000 0.816 17 L CB 1.419 43.457 42.059 -0.035 0.000 1.278 17 L HN 0.345 nan 8.230 nan 0.000 0.431 18 I N -1.497 119.047 120.570 -0.044 0.000 2.740 18 I HA 0.544 4.714 4.170 0.000 0.000 0.303 18 I C -0.710 175.383 176.117 -0.039 0.000 1.044 18 I CA -0.578 60.700 61.300 -0.036 0.000 1.064 18 I CB 2.322 40.303 38.000 -0.033 0.000 1.249 18 I HN 0.629 nan 8.210 nan 0.000 0.433 19 E N 5.544 125.726 120.200 -0.030 0.000 2.751 19 E HA 0.349 4.699 4.350 0.000 0.000 0.219 19 E C -1.787 174.800 176.600 -0.022 0.000 1.060 19 E CA -1.908 54.474 56.400 -0.029 0.000 0.893 19 E CB 0.813 30.498 29.700 -0.025 0.000 1.300 19 E HN 0.567 nan 8.360 nan 0.000 0.433 20 P HA -0.081 nan 4.420 nan 0.000 0.225 20 P C -0.107 177.186 177.300 -0.012 0.000 1.148 20 P CA 0.731 63.822 63.100 -0.015 0.000 0.779 20 P CB 0.619 32.310 31.700 -0.016 0.000 0.780 21 L N 0.466 121.679 121.223 -0.016 0.000 2.445 21 L HA 0.413 4.753 4.340 0.000 0.000 0.262 21 L C -2.641 174.220 176.870 -0.016 0.000 0.974 21 L CA -2.783 52.048 54.840 -0.014 0.000 0.822 21 L CB 2.869 44.920 42.059 -0.013 0.000 1.339 21 L HN -0.320 nan 8.230 nan 0.000 0.409 22 P HA -0.029 nan 4.420 nan 0.000 0.261 22 P C 0.780 178.070 177.300 -0.016 0.000 1.183 22 P CA 0.935 64.027 63.100 -0.013 0.000 0.761 22 P CB 0.672 32.366 31.700 -0.010 0.000 0.785 23 G N 3.341 112.130 108.800 -0.019 0.000 2.168 23 G HA2 -0.255 3.706 3.960 0.000 0.000 0.257 23 G HA3 -0.255 3.706 3.960 0.000 0.000 0.257 23 G C 0.224 175.107 174.900 -0.028 0.000 0.997 23 G CA -0.211 44.876 45.100 -0.021 0.000 0.708 23 G HN 0.634 nan 8.290 nan 0.000 0.520 24 R N 0.223 120.705 120.500 -0.031 0.000 2.547 24 R HA 0.302 4.642 4.340 0.000 0.000 0.280 24 R C 0.418 176.689 176.300 -0.049 0.000 1.630 24 R CA -0.527 55.550 56.100 -0.039 0.000 1.470 24 R CB 0.675 30.957 30.300 -0.030 0.000 1.178 24 R HN 0.368 nan 8.270 nan 0.000 0.591 25 R N 1.873 122.334 120.500 -0.065 0.000 2.500 25 R HA 0.601 4.941 4.340 0.000 0.000 0.277 25 R C 0.545 176.778 176.300 -0.112 0.000 1.026 25 R CA -0.434 55.619 56.100 -0.080 0.000 1.058 25 R CB 1.219 31.470 30.300 -0.082 0.000 1.078 25 R HN 0.441 nan 8.270 nan 0.000 0.509 26 I N -1.852 118.651 120.570 -0.111 0.000 2.865 26 I HA 0.546 4.717 4.170 0.000 0.000 0.302 26 I C -2.802 173.234 176.117 -0.135 0.000 1.140 26 I CA -3.393 57.825 61.300 -0.138 0.000 1.021 26 I CB 2.605 40.542 38.000 -0.105 0.000 1.233 26 I HN 0.272 nan 8.210 nan 0.000 0.427 27 P HA 0.153 nan 4.420 nan 0.000 0.271 27 P C -0.802 176.419 177.300 -0.131 0.000 1.216 27 P CA -0.256 62.781 63.100 -0.105 0.000 0.776 27 P CB 0.600 32.266 31.700 -0.057 0.000 0.881 28 L N 5.402 126.565 121.223 -0.100 0.000 2.325 28 L HA 0.205 4.545 4.340 0.000 0.000 0.284 28 L C -0.842 175.940 176.870 -0.146 0.000 1.089 28 L CA -0.096 54.681 54.840 -0.105 0.000 0.836 28 L CB 0.055 42.074 42.059 -0.068 0.000 1.184 28 L HN 0.040 nan 8.230 nan 0.000 0.444 29 V N 5.134 124.936 119.914 -0.187 0.000 2.406 29 V HA 0.452 4.573 4.120 0.000 0.000 0.272 29 V C -0.132 175.837 176.094 -0.208 0.000 1.043 29 V CA -0.446 61.707 62.300 -0.245 0.000 0.915 29 V CB 1.103 32.733 31.823 -0.322 0.000 0.988 29 V HN 0.805 nan 8.190 nan 0.000 0.466 30 E N 3.564 123.631 120.200 -0.222 0.000 2.283 30 E HA 0.452 4.803 4.350 0.000 0.000 0.258 30 E C -0.522 176.012 176.600 -0.111 0.000 0.893 30 E CA -0.431 55.891 56.400 -0.131 0.000 0.798 30 E CB 1.096 30.770 29.700 -0.042 0.000 1.242 30 E HN 0.378 nan 8.360 nan 0.000 0.414 31 F N 2.502 122.553 119.950 0.168 0.000 2.569 31 F HA 0.275 4.803 4.527 0.001 0.000 0.295 31 F C 0.879 176.746 175.800 0.111 0.000 1.115 31 F CA -0.129 57.968 58.000 0.161 0.000 1.450 31 F CB 0.135 39.177 39.000 0.071 0.000 1.107 31 F HN 0.355 nan 8.300 nan 0.000 0.563 32 L N 0.504 121.863 121.223 0.227 0.000 2.540 32 L HA 0.136 4.476 4.340 0.000 0.000 0.276 32 L C 1.502 178.443 176.870 0.118 0.000 1.212 32 L CA 0.897 55.824 54.840 0.145 0.000 0.893 32 L CB -0.284 41.834 42.059 0.099 0.000 1.138 32 L HN 0.541 nan 8.230 nan 0.000 0.491 33 G N 2.158 111.017 108.800 0.100 0.000 2.179 33 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 33 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 33 G C 0.150 175.108 174.900 0.096 0.000 0.977 33 G CA 0.213 45.361 45.100 0.079 0.000 0.641 33 G HN 0.699 nan 8.290 nan 0.000 0.533 34 D N 0.178 120.667 120.400 0.148 0.000 2.456 34 D HA 0.483 5.124 4.640 0.000 0.000 0.287 34 D C -0.873 175.548 176.300 0.202 0.000 1.186 34 D CA -1.892 52.217 54.000 0.181 0.000 0.916 34 D CB 1.106 42.056 40.800 0.251 0.000 1.029 34 D HN 0.098 nan 8.370 nan 0.000 0.498 35 P HA -0.166 nan 4.420 nan 0.000 0.215 35 P C 1.232 178.602 177.300 0.116 0.000 1.157 35 P CA 1.034 64.194 63.100 0.100 0.000 0.874 35 P CB 0.441 32.181 31.700 0.066 0.000 0.790 36 E N -1.660 118.621 120.200 0.135 0.000 2.077 36 E HA -0.216 4.135 4.350 0.000 0.000 0.193 36 E C 1.803 178.543 176.600 0.233 0.000 0.989 36 E CA 0.910 57.396 56.400 0.144 0.000 0.800 36 E CB -0.544 29.231 29.700 0.125 0.000 0.746 36 E HN 0.068 nan 8.360 nan 0.000 0.452 37 F N 1.389 121.409 119.950 0.116 0.000 2.206 37 F HA -0.067 4.460 4.527 0.000 0.000 0.298 37 F C 2.233 178.182 175.800 0.250 0.000 1.090 37 F CA 1.626 59.742 58.000 0.193 0.000 1.323 37 F CB -0.620 38.511 39.000 0.218 0.000 1.028 37 F HN -0.017 nan 8.300 nan 0.000 0.492 38 T N 0.153 114.839 114.554 0.219 0.000 2.746 38 T HA -0.206 4.145 4.350 0.000 0.000 0.267 38 T C 2.006 176.588 174.700 -0.196 0.000 1.039 38 T CA 1.614 63.648 62.100 -0.109 0.000 1.142 38 T CB -0.244 68.612 68.868 -0.020 0.000 0.866 38 T HN 0.069 nan 8.240 nan 0.000 0.444 39 R N 1.855 122.319 120.500 -0.060 0.000 2.081 39 R HA 0.082 4.423 4.340 0.000 0.000 0.235 39 R C 2.364 178.610 176.300 -0.089 0.000 1.131 39 R CA 1.797 57.858 56.100 -0.066 0.000 0.960 39 R CB -1.018 29.278 30.300 -0.008 0.000 0.856 39 R HN 0.325 nan 8.270 nan 0.000 0.436 40 A N 0.205 122.992 122.820 -0.056 0.000 1.902 40 A HA -0.035 4.286 4.320 0.000 0.000 0.217 40 A C 2.386 179.877 177.584 -0.156 0.000 1.181 40 A CA 1.849 53.851 52.037 -0.059 0.000 0.623 40 A CB -1.078 17.941 19.000 0.033 0.000 0.818 40 A HN 0.505 nan 8.150 nan 0.000 0.443 41 A N -0.232 122.420 122.820 -0.281 0.000 1.898 41 A HA 0.214 4.534 4.320 0.000 0.000 0.216 41 A C 2.507 179.891 177.584 -0.334 0.000 1.181 41 A CA 1.959 53.767 52.037 -0.382 0.000 0.620 41 A CB -1.016 17.575 19.000 -0.681 0.000 0.819 41 A HN 1.052 nan 8.150 nan 0.000 0.442 42 A N -0.695 121.930 122.820 -0.325 0.000 1.933 42 A HA -0.141 4.179 4.320 0.000 0.000 0.218 42 A C 1.958 179.438 177.584 -0.173 0.000 1.175 42 A CA 1.739 53.626 52.037 -0.250 0.000 0.628 42 A CB -0.379 18.489 19.000 -0.219 0.000 0.814 42 A HN 0.408 nan 8.150 nan 0.000 0.444 43 E N -0.235 119.879 120.200 -0.142 0.000 2.208 43 E HA -0.023 4.328 4.350 0.000 0.000 0.193 43 E C 2.212 178.752 176.600 -0.100 0.000 0.988 43 E CA 1.018 57.357 56.400 -0.101 0.000 0.828 43 E CB -0.349 29.307 29.700 -0.073 0.000 0.763 43 E HN 0.566 nan 8.360 nan 0.000 0.478 44 A N 0.454 123.200 122.820 -0.123 0.000 1.968 44 A HA -0.037 4.283 4.320 0.000 0.000 0.217 44 A C 2.261 179.775 177.584 -0.117 0.000 1.169 44 A CA 0.618 52.586 52.037 -0.115 0.000 0.638 44 A CB -0.359 18.558 19.000 -0.139 0.000 0.812 44 A HN 0.182 nan 8.150 nan 0.000 0.446 45 L N -1.312 119.828 121.223 -0.139 0.000 2.179 45 L HA -0.049 4.292 4.340 0.000 0.000 0.208 45 L C 2.644 179.455 176.870 -0.098 0.000 1.096 45 L CA 0.919 55.684 54.840 -0.124 0.000 0.779 45 L CB -0.416 41.554 42.059 -0.148 0.000 0.922 45 L HN 0.447 nan 8.230 nan 0.000 0.443 46 R N 0.878 121.319 120.500 -0.098 0.000 2.113 46 R HA -0.209 4.132 4.340 0.000 0.000 0.244 46 R C -0.574 175.689 176.300 -0.062 0.000 1.142 46 R CA 2.144 58.197 56.100 -0.079 0.000 0.953 46 R CB -1.169 29.085 30.300 -0.075 0.000 0.860 46 R HN 0.251 nan 8.270 nan 0.000 0.438 47 P HA -0.084 nan 4.420 nan 0.000 0.228 47 P C 0.649 177.924 177.300 -0.043 0.000 1.151 47 P CA 1.057 64.130 63.100 -0.045 0.000 0.770 47 P CB 0.042 31.717 31.700 -0.042 0.000 0.786 48 L N -2.013 119.180 121.223 -0.050 0.000 2.509 48 L HA 0.069 4.409 4.340 0.000 0.000 0.222 48 L C 0.498 177.343 176.870 -0.041 0.000 1.123 48 L CA -0.051 54.762 54.840 -0.045 0.000 0.856 48 L CB -0.115 41.913 42.059 -0.051 0.000 0.985 48 L HN -0.236 nan 8.230 nan 0.000 0.456 49 V N 1.680 121.567 119.914 -0.045 0.000 2.508 49 V HA 0.125 4.246 4.120 0.000 0.000 0.281 49 V C -1.845 174.230 176.094 -0.033 0.000 1.041 49 V CA -1.271 61.004 62.300 -0.042 0.000 1.016 49 V CB 0.357 32.151 31.823 -0.047 0.000 0.984 49 V HN 0.055 nan 8.190 nan 0.000 0.478 50 P HA 0.089 nan 4.420 nan 0.000 0.268 50 P C 0.705 177.992 177.300 -0.021 0.000 1.205 50 P CA -0.207 62.879 63.100 -0.022 0.000 0.771 50 P CB 0.560 32.248 31.700 -0.020 0.000 0.858 51 K N 2.778 123.168 120.400 -0.017 0.000 2.280 51 K HA -0.183 4.137 4.320 0.000 0.000 0.202 51 K C 1.363 177.955 176.600 -0.013 0.000 1.047 51 K CA 1.399 57.677 56.287 -0.015 0.000 0.942 51 K CB 0.159 32.652 32.500 -0.012 0.000 0.739 51 K HN 0.569 nan 8.250 nan 0.000 0.457 52 E N -0.069 120.123 120.200 -0.012 0.000 2.371 52 E HA 0.045 4.395 4.350 0.000 0.000 0.194 52 E C 0.197 176.785 176.600 -0.021 0.000 1.012 52 E CA 0.126 56.520 56.400 -0.010 0.000 0.860 52 E CB -0.032 29.667 29.700 -0.002 0.000 0.811 52 E HN 0.213 nan 8.360 nan 0.000 0.502 53 A N 1.537 124.341 122.820 -0.027 0.000 2.587 53 A HA -0.101 4.219 4.320 0.000 0.000 0.235 53 A C 0.562 178.130 177.584 -0.027 0.000 1.044 53 A CA 0.473 52.489 52.037 -0.035 0.000 0.754 53 A CB 0.177 19.157 19.000 -0.033 0.000 0.968 53 A HN 0.424 nan 8.150 nan 0.000 0.509 54 E N 0.638 120.820 120.200 -0.029 0.000 2.508 54 E HA 0.385 4.735 4.350 0.000 0.000 0.217 54 E C -0.236 176.361 176.600 -0.005 0.000 0.896 54 E CA 0.187 56.577 56.400 -0.017 0.000 1.118 54 E CB 0.694 30.384 29.700 -0.017 0.000 1.133 54 E HN 0.698 nan 8.360 nan 0.000 0.526 55 I N 0.827 121.396 120.570 -0.002 0.000 2.828 55 I HA 0.224 4.394 4.170 0.000 0.000 0.295 55 I C -1.818 174.324 176.117 0.041 0.000 1.459 55 I CA -0.753 60.560 61.300 0.021 0.000 1.015 55 I CB 1.611 39.624 38.000 0.022 0.000 1.345 55 I HN -0.146 nan 8.210 nan 0.000 0.449 56 L N 5.492 126.756 121.223 0.068 0.000 2.360 56 L HA 0.545 4.886 4.340 0.000 0.000 0.271 56 L C -1.297 175.663 176.870 0.150 0.000 1.057 56 L CA -0.705 54.188 54.840 0.089 0.000 0.803 56 L CB 1.623 43.707 42.059 0.042 0.000 1.207 56 L HN 0.463 nan 8.230 nan 0.000 0.445 57 F N 0.857 120.799 119.950 -0.013 0.000 2.562 57 F HA 0.568 5.095 4.527 0.000 0.000 0.319 57 F C -0.255 175.536 175.800 -0.015 0.000 1.154 57 F CA -0.272 57.712 58.000 -0.025 0.000 0.931 57 F CB 1.893 40.872 39.000 -0.036 0.000 1.198 57 F HN 0.375 nan 8.300 nan 0.000 0.444 58 T N 2.740 117.432 114.554 0.231 0.000 2.804 58 T HA 0.748 5.098 4.350 0.000 0.000 0.290 58 T C -1.024 173.781 174.700 0.176 0.000 1.099 58 T CA -0.207 62.029 62.100 0.226 0.000 1.011 58 T CB 1.597 70.518 68.868 0.088 0.000 1.291 58 T HN 0.760 nan 8.240 nan 0.000 0.523 59 T N -0.239 114.416 114.554 0.169 0.000 2.887 59 T HA 0.652 5.002 4.350 0.000 0.000 0.288 59 T C -0.118 174.651 174.700 0.116 0.000 1.021 59 T CA -0.907 61.284 62.100 0.152 0.000 1.000 59 T CB 1.382 70.353 68.868 0.172 0.000 1.034 59 T HN 0.822 nan 8.240 nan 0.000 0.467 60 E N 1.196 121.462 120.200 0.110 0.000 2.408 60 E HA 0.293 4.643 4.350 0.000 0.000 0.259 60 E C -0.317 176.342 176.600 0.098 0.000 1.110 60 E CA -0.617 55.843 56.400 0.101 0.000 0.929 60 E CB 0.540 30.297 29.700 0.095 0.000 0.971 60 E HN 0.615 nan 8.360 nan 0.000 0.438 61 T N 1.192 115.800 114.554 0.090 0.000 3.058 61 T HA -0.004 4.346 4.350 0.000 0.000 0.247 61 T C 1.853 176.612 174.700 0.099 0.000 0.987 61 T CA 0.412 62.564 62.100 0.087 0.000 1.062 61 T CB -0.084 68.828 68.868 0.072 0.000 1.048 61 T HN 0.408 nan 8.240 nan 0.000 0.468 62 S N 2.474 118.239 115.700 0.108 0.000 2.387 62 S HA -0.075 4.395 4.470 0.000 0.000 0.230 62 S C -0.856 173.855 174.600 0.186 0.000 1.035 62 S CA 1.440 59.728 58.200 0.146 0.000 1.014 62 S CB -1.048 62.237 63.200 0.142 0.000 0.836 62 S HN 0.405 nan 8.310 nan 0.000 0.466 63 P HA 0.081 nan 4.420 nan 0.000 0.230 63 P C 1.073 178.392 177.300 0.032 0.000 1.158 63 P CA 0.565 63.730 63.100 0.108 0.000 0.769 63 P CB -0.113 31.645 31.700 0.096 0.000 0.807 64 I N 1.363 121.969 120.570 0.058 0.000 2.099 64 I HA -0.178 3.992 4.170 0.000 0.000 0.239 64 I C -0.316 175.791 176.117 -0.016 0.000 1.066 64 I CA 2.034 63.359 61.300 0.042 0.000 1.324 64 I CB -2.031 36.028 38.000 0.097 0.000 1.037 64 I HN 0.076 nan 8.210 nan 0.000 0.401 65 P HA -0.188 nan 4.420 nan 0.000 0.217 65 P C 1.929 179.168 177.300 -0.101 0.000 1.150 65 P CA 1.378 64.465 63.100 -0.022 0.000 0.832 65 P CB -0.093 31.623 31.700 0.026 0.000 0.787 66 L N 0.219 121.335 121.223 -0.179 0.000 2.017 66 L HA -0.101 4.239 4.340 0.000 0.000 0.208 66 L C 2.212 178.909 176.870 -0.289 0.000 1.073 66 L CA 2.400 57.032 54.840 -0.347 0.000 0.745 66 L CB -1.741 40.026 42.059 -0.486 0.000 0.894 66 L HN -0.098 nan 8.230 nan 0.000 0.432 67 T N -1.877 112.511 114.554 -0.277 0.000 2.821 67 T HA -0.202 4.149 4.350 0.000 0.000 0.267 67 T C 1.732 176.065 174.700 -0.612 0.000 1.046 67 T CA 1.554 63.421 62.100 -0.389 0.000 1.139 67 T CB -0.459 68.185 68.868 -0.374 0.000 0.871 67 T HN 0.602 nan 8.240 nan 0.000 0.454 68 H N 0.719 119.372 119.070 -0.694 0.000 2.321 68 H HA -0.036 4.520 4.556 0.000 0.000 0.300 68 H C 2.080 177.234 175.328 -0.289 0.000 1.087 68 H CA 1.558 57.239 56.048 -0.613 0.000 1.319 68 H CB -0.380 29.233 29.762 -0.247 0.000 1.379 68 H HN 0.087 nan 8.280 nan 0.000 0.501 69 V N 0.379 120.246 119.914 -0.079 0.000 2.343 69 V HA -0.220 3.901 4.120 0.000 0.000 0.247 69 V C 2.522 178.529 176.094 -0.145 0.000 1.051 69 V CA 1.599 63.856 62.300 -0.071 0.000 1.036 69 V CB -0.685 31.094 31.823 -0.074 0.000 0.654 69 V HN 0.387 nan 8.190 nan 0.000 0.451 70 L N 0.866 121.971 121.223 -0.197 0.000 2.017 70 L HA -0.060 4.280 4.340 0.000 0.000 0.208 70 L C 2.465 179.237 176.870 -0.164 0.000 1.073 70 L CA 2.344 57.078 54.840 -0.177 0.000 0.745 70 L CB -1.023 40.921 42.059 -0.191 0.000 0.894 70 L HN 0.215 nan 8.230 nan 0.000 0.432 71 A N -0.665 122.023 122.820 -0.221 0.000 1.883 71 A HA -0.305 4.016 4.320 0.000 0.000 0.217 71 A C 2.340 179.848 177.584 -0.127 0.000 1.186 71 A CA 1.964 53.905 52.037 -0.160 0.000 0.624 71 A CB -0.859 18.044 19.000 -0.161 0.000 0.822 71 A HN 0.625 nan 8.150 nan 0.000 0.444 72 E N -0.257 119.838 120.200 -0.175 0.000 2.110 72 E HA -0.113 4.237 4.350 0.000 0.000 0.193 72 E C 2.062 178.619 176.600 -0.071 0.000 0.988 72 E CA 1.099 57.430 56.400 -0.116 0.000 0.804 72 E CB -0.285 29.349 29.700 -0.111 0.000 0.745 72 E HN 0.536 nan 8.360 nan 0.000 0.458 73 A N 0.583 123.356 122.820 -0.077 0.000 1.972 73 A HA -0.117 4.203 4.320 0.000 0.000 0.219 73 A C 2.060 179.612 177.584 -0.053 0.000 1.169 73 A CA 1.078 53.079 52.037 -0.059 0.000 0.635 73 A CB -0.399 18.559 19.000 -0.069 0.000 0.810 73 A HN 0.330 nan 8.150 nan 0.000 0.446 74 L N -1.519 119.668 121.223 -0.060 0.000 2.509 74 L HA 0.220 4.560 4.340 0.000 0.000 0.222 74 L C 1.577 178.425 176.870 -0.035 0.000 1.123 74 L CA 0.494 55.306 54.840 -0.047 0.000 0.856 74 L CB -0.125 41.903 42.059 -0.051 0.000 0.985 74 L HN 0.548 nan 8.230 nan 0.000 0.456 75 G N 0.961 109.739 108.800 -0.037 0.000 2.198 75 G HA2 -0.255 3.705 3.960 0.000 0.000 0.257 75 G HA3 -0.255 3.705 3.960 0.000 0.000 0.257 75 G C -0.103 174.785 174.900 -0.019 0.000 1.042 75 G CA 0.060 45.145 45.100 -0.025 0.000 0.791 75 G HN 0.226 nan 8.290 nan 0.000 0.502 76 L N 0.169 121.380 121.223 -0.020 0.000 2.323 76 L HA 0.697 5.037 4.340 0.000 0.000 0.265 76 L C -1.668 175.216 176.870 0.024 0.000 1.012 76 L CA -2.451 52.387 54.840 -0.003 0.000 0.820 76 L CB 2.279 44.335 42.059 -0.005 0.000 1.334 76 L HN -0.003 nan 8.230 nan 0.000 0.427 77 P HA 0.401 nan 4.420 nan 0.000 0.297 77 P C -1.879 175.490 177.300 0.116 0.000 1.307 77 P CA -0.262 62.866 63.100 0.047 0.000 0.773 77 P CB 1.346 33.042 31.700 -0.007 0.000 1.265 78 Y N -2.629 117.606 120.300 -0.107 0.000 2.689 78 Y HA 0.650 5.201 4.550 0.001 0.000 0.333 78 Y C -1.364 174.331 175.900 -0.341 0.000 1.208 78 Y CA -1.481 56.515 58.100 -0.174 0.000 1.055 78 Y CB 0.426 38.791 38.460 -0.159 0.000 1.304 78 Y HN 0.362 nan 8.280 nan 0.000 0.455 79 V N -0.914 118.680 119.914 -0.534 0.000 3.102 79 V HA 0.956 5.077 4.120 0.000 0.000 0.312 79 V C -1.474 173.990 176.094 -1.049 0.000 1.135 79 V CA -1.253 60.274 62.300 -1.289 0.000 1.022 79 V CB 1.531 32.670 31.823 -1.138 0.000 1.056 79 V HN 0.871 nan 8.190 nan 0.000 0.436 80 V N 1.728 120.871 119.914 -1.285 0.000 2.525 80 V HA 0.821 4.942 4.120 0.000 0.000 0.299 80 V C 0.474 176.403 176.094 -0.275 0.000 1.034 80 V CA -0.108 61.889 62.300 -0.504 0.000 0.863 80 V CB 1.322 33.064 31.823 -0.134 0.000 0.999 80 V HN 1.424 nan 8.190 nan 0.000 0.423 81 A N 6.013 128.734 122.820 -0.165 0.000 2.331 81 A HA 0.802 5.122 4.320 0.000 0.000 0.283 81 A C 0.142 177.819 177.584 0.155 0.000 1.142 81 A CA -0.525 51.556 52.037 0.074 0.000 0.812 81 A CB 0.445 19.587 19.000 0.237 0.000 1.074 81 A HN 0.717 nan 8.150 nan 0.000 0.497 82 R N 1.351 121.984 120.500 0.221 0.000 2.596 82 R HA 0.412 4.752 4.340 0.000 0.000 0.267 82 R C 0.200 176.660 176.300 0.266 0.000 1.026 82 R CA -0.598 55.618 56.100 0.194 0.000 1.087 82 R CB 0.524 30.905 30.300 0.135 0.000 1.132 82 R HN 0.798 nan 8.270 nan 0.000 0.531 83 R N 0.532 121.145 120.500 0.188 0.000 2.359 83 R HA 0.119 4.459 4.340 0.000 0.000 0.231 83 R C -0.039 176.385 176.300 0.207 0.000 0.913 83 R CA 0.141 56.373 56.100 0.222 0.000 1.075 83 R CB 0.237 30.620 30.300 0.138 0.000 1.087 83 R HN 0.567 nan 8.270 nan 0.000 0.515 84 R N -1.074 119.428 120.500 0.004 0.000 2.687 84 R HA 0.258 4.598 4.340 0.000 0.000 0.265 84 R C -1.363 174.356 176.300 -0.968 0.000 1.048 84 R CA -1.037 54.829 56.100 -0.390 0.000 0.884 84 R CB 0.895 31.081 30.300 -0.191 0.000 1.258 84 R HN -0.127 nan 8.270 nan 0.000 0.469 85 R N 1.689 121.217 120.500 -1.619 0.000 2.537 85 R HA 0.197 4.537 4.340 0.000 0.000 0.280 85 R C -0.682 175.259 176.300 -0.599 0.000 1.058 85 R CA -0.119 55.166 56.100 -1.358 0.000 1.057 85 R CB 0.652 30.089 30.300 -1.439 0.000 0.973 85 R HN 0.505 nan 8.270 nan 0.000 0.438 86 R N 4.005 124.278 120.500 -0.379 0.000 2.778 86 R HA 0.386 4.726 4.340 0.000 0.000 0.277 86 R C -2.413 173.739 176.300 -0.247 0.000 0.977 86 R CA -2.489 53.463 56.100 -0.246 0.000 0.950 86 R CB 1.299 31.514 30.300 -0.142 0.000 1.165 86 R HN 0.585 nan 8.270 nan 0.000 0.474 87 P HA -0.039 nan 4.420 nan 0.000 0.262 87 P C -0.825 176.178 177.300 -0.496 0.000 1.182 87 P CA 0.522 63.282 63.100 -0.568 0.000 0.761 87 P CB 0.063 31.352 31.700 -0.685 0.000 0.795 88 Y N -1.699 118.570 120.300 -0.051 0.000 4.841 88 Y HA -0.247 4.304 4.550 0.001 0.000 0.242 88 Y C 0.806 176.681 175.900 -0.042 0.000 1.002 88 Y CA 0.035 58.110 58.100 -0.042 0.000 2.011 88 Y CB -2.774 35.660 38.460 -0.043 0.000 1.554 88 Y HN 0.390 nan 8.280 nan 0.000 0.618 89 M N 2.068 121.678 119.600 0.016 0.000 2.269 89 M HA 0.082 4.562 4.480 0.000 0.000 0.350 89 M C 0.397 176.728 176.300 0.052 0.000 1.429 89 M CA 0.774 56.087 55.300 0.021 0.000 1.063 89 M CB 0.446 33.041 32.600 -0.009 0.000 1.841 89 M HN 0.100 nan 8.290 nan 0.000 0.455 90 E N 3.669 123.896 120.200 0.045 0.000 2.283 90 E HA 0.002 4.352 4.350 0.000 0.000 0.278 90 E C -0.452 176.190 176.600 0.069 0.000 1.027 90 E CA -0.103 56.325 56.400 0.047 0.000 0.843 90 E CB 0.794 30.504 29.700 0.015 0.000 1.062 90 E HN 0.706 nan 8.360 nan 0.000 0.401 91 D N 3.557 124.001 120.400 0.072 0.000 3.498 91 D HA -0.144 4.496 4.640 0.000 0.000 0.192 91 D C -2.006 174.351 176.300 0.095 0.000 1.262 91 D CA 0.116 54.163 54.000 0.079 0.000 0.658 91 D CB -0.159 40.673 40.800 0.054 0.000 0.962 91 D HN 0.163 nan 8.370 nan 0.000 0.432 92 P HA 0.097 nan 4.420 nan 0.000 0.272 92 P C 0.425 177.786 177.300 0.101 0.000 1.223 92 P CA -0.336 62.867 63.100 0.171 0.000 0.784 92 P CB 0.780 32.678 31.700 0.330 0.000 0.923 93 I N 2.925 123.547 120.570 0.088 0.000 2.371 93 I HA 0.259 4.430 4.170 0.000 0.000 0.290 93 I C 0.607 176.685 176.117 -0.065 0.000 1.028 93 I CA -0.486 60.829 61.300 0.024 0.000 1.345 93 I CB 0.350 38.389 38.000 0.066 0.000 1.407 93 I HN 0.129 nan 8.210 nan 0.000 0.501 94 I N 6.325 126.768 120.570 -0.210 0.000 2.378 94 I HA 0.344 4.514 4.170 0.000 0.000 0.291 94 I C -0.446 175.487 176.117 -0.307 0.000 0.992 94 I CA -0.630 60.376 61.300 -0.491 0.000 1.154 94 I CB 1.711 39.263 38.000 -0.747 0.000 1.315 94 I HN 0.485 nan 8.210 nan 0.000 0.448 95 Q N 5.490 125.126 119.800 -0.274 0.000 2.274 95 Q HA 0.334 4.675 4.340 0.000 0.000 0.268 95 Q C -1.315 174.606 176.000 -0.132 0.000 1.015 95 Q CA -0.541 55.172 55.803 -0.149 0.000 0.775 95 Q CB 1.844 30.539 28.738 -0.072 0.000 1.256 95 Q HN 0.531 nan 8.270 nan 0.000 0.442 96 E N 1.967 122.105 120.200 -0.103 0.000 2.289 96 E HA 0.288 4.638 4.350 0.000 0.000 0.278 96 E C -0.615 175.965 176.600 -0.034 0.000 1.032 96 E CA -0.592 55.769 56.400 -0.065 0.000 0.854 96 E CB 1.329 30.997 29.700 -0.054 0.000 1.046 96 E HN 0.305 nan 8.360 nan 0.000 0.409 97 V N 4.361 124.268 119.914 -0.011 0.000 2.455 97 V HA -0.036 4.084 4.120 0.000 0.000 0.273 97 V C 0.371 176.464 176.094 -0.001 0.000 1.045 97 V CA -0.560 61.740 62.300 -0.000 0.000 0.976 97 V CB 0.926 32.760 31.823 0.019 0.000 0.993 97 V HN 0.610 nan 8.190 nan 0.000 0.475 98 Q N 3.100 122.897 119.800 -0.006 0.000 2.256 98 Q HA 0.026 4.366 4.340 0.000 0.000 0.281 98 Q C 0.656 176.657 176.000 0.001 0.000 1.162 98 Q CA 0.482 56.282 55.803 -0.005 0.000 0.943 98 Q CB 0.235 28.968 28.738 -0.008 0.000 1.195 98 Q HN 0.861 nan 8.270 nan 0.000 0.403 106 E N -0.345 119.884 120.200 0.049 0.000 2.383 106 E HA 0.443 4.793 4.350 0.000 0.000 0.264 106 E C -0.280 176.360 176.600 0.067 0.000 1.050 106 E CA -0.144 56.299 56.400 0.071 0.000 0.896 106 E CB 2.188 31.930 29.700 0.070 0.000 0.982 106 E HN 0.263 nan 8.360 nan 0.000 0.424 107 V N 3.826 123.806 119.914 0.111 0.000 2.577 107 V HA 0.319 4.439 4.120 0.000 0.000 0.303 107 V C -0.043 176.122 176.094 0.118 0.000 1.042 107 V CA -0.703 61.631 62.300 0.056 0.000 0.872 107 V CB 1.549 33.413 31.823 0.069 0.000 0.998 107 V HN 0.435 nan 8.190 nan 0.000 0.423 108 L N 3.565 124.790 121.223 0.004 0.000 2.325 108 L HA 0.572 4.913 4.340 0.000 0.000 0.279 108 L C -1.227 175.629 176.870 -0.023 0.000 1.054 108 L CA -0.277 54.633 54.840 0.116 0.000 0.804 108 L CB 1.568 43.699 42.059 0.120 0.000 1.200 108 L HN 0.595 nan 8.230 nan 0.000 0.436 109 W N 4.160 125.514 121.300 0.091 0.000 2.619 109 W HA 0.540 5.200 4.660 0.000 0.000 0.327 109 W C -0.966 175.617 176.519 0.106 0.000 1.027 109 W CA -0.410 56.986 57.345 0.086 0.000 1.233 109 W CB 1.464 30.962 29.460 0.063 0.000 1.370 109 W HN 0.113 nan 8.180 nan 0.000 0.453 110 L N 4.545 125.942 121.223 0.290 0.000 2.319 110 L HA 0.380 4.720 4.340 0.000 0.000 0.281 110 L C 0.167 177.181 176.870 0.240 0.000 1.005 110 L CA -0.343 54.647 54.840 0.251 0.000 0.828 110 L CB 0.603 42.787 42.059 0.208 0.000 1.227 110 L HN 0.346 nan 8.230 nan 0.000 0.415 111 D N 2.558 123.105 120.400 0.246 0.000 2.472 111 D HA -0.093 4.547 4.640 0.000 0.000 0.237 111 D C 1.047 177.403 176.300 0.094 0.000 1.141 111 D CA -0.102 53.969 54.000 0.119 0.000 0.875 111 D CB 1.273 42.048 40.800 -0.040 0.000 1.192 111 D HN 0.573 nan 8.370 nan 0.000 0.450 112 R N 3.234 123.769 120.500 0.058 0.000 2.117 112 R HA -0.139 4.201 4.340 0.000 0.000 0.243 112 R C 2.040 178.354 176.300 0.024 0.000 1.143 112 R CA 1.419 57.549 56.100 0.050 0.000 0.968 112 R CB -0.160 30.161 30.300 0.036 0.000 0.863 112 R HN 0.443 nan 8.270 nan 0.000 0.444 113 R N -0.845 119.624 120.500 -0.052 0.000 2.127 113 R HA -0.126 4.214 4.340 0.000 0.000 0.238 113 R C 1.974 178.253 176.300 -0.034 0.000 1.134 113 R CA 1.311 57.350 56.100 -0.102 0.000 0.975 113 R CB -0.453 29.706 30.300 -0.235 0.000 0.865 113 R HN 0.259 nan 8.270 nan 0.000 0.447 114 F N 0.224 120.151 119.950 -0.037 0.000 2.219 114 F HA 0.080 4.607 4.527 0.001 0.000 0.294 114 F C 2.527 178.305 175.800 -0.037 0.000 1.086 114 F CA 0.460 58.418 58.000 -0.071 0.000 1.330 114 F CB -1.065 37.864 39.000 -0.119 0.000 1.047 114 F HN -0.008 nan 8.300 nan 0.000 0.495 115 A N 0.220 123.160 122.820 0.201 0.000 1.917 115 A HA -0.241 4.080 4.320 0.000 0.000 0.219 115 A C 2.069 179.716 177.584 0.106 0.000 1.182 115 A CA 1.977 54.099 52.037 0.143 0.000 0.633 115 A CB -0.919 18.154 19.000 0.122 0.000 0.819 115 A HN 0.466 nan 8.150 nan 0.000 0.448 116 E N -0.274 119.976 120.200 0.084 0.000 2.267 116 E HA -0.179 4.171 4.350 0.000 0.000 0.197 116 E C 1.681 178.317 176.600 0.060 0.000 0.998 116 E CA 1.228 57.664 56.400 0.059 0.000 0.830 116 E CB -0.133 29.590 29.700 0.038 0.000 0.751 116 E HN 0.609 nan 8.360 nan 0.000 0.491 117 K N 0.191 120.638 120.400 0.078 0.000 2.418 117 K HA 0.060 4.380 4.320 0.000 0.000 0.195 117 K C 1.565 178.200 176.600 0.059 0.000 1.035 117 K CA 0.301 56.627 56.287 0.065 0.000 1.003 117 K CB 0.307 32.855 32.500 0.080 0.000 0.793 117 K HN 0.137 nan 8.250 nan 0.000 0.494 118 L N 0.781 122.049 121.223 0.076 0.000 2.529 118 L HA 0.092 4.432 4.340 0.000 0.000 0.223 118 L C 0.481 177.390 176.870 0.065 0.000 1.113 118 L CA -0.382 54.506 54.840 0.080 0.000 0.861 118 L CB -0.017 42.118 42.059 0.127 0.000 1.012 118 L HN 0.131 nan 8.230 nan 0.000 0.461 119 L N 2.181 123.440 121.223 0.060 0.000 2.615 119 L HA -0.003 4.337 4.340 0.000 0.000 0.271 119 L C 0.699 177.598 176.870 0.049 0.000 1.183 119 L CA 0.635 55.507 54.840 0.054 0.000 0.933 119 L CB -0.518 41.568 42.059 0.046 0.000 1.199 119 L HN 0.269 nan 8.230 nan 0.000 0.487 120 N N 1.893 120.629 118.700 0.059 0.000 2.800 120 N HA -0.184 4.556 4.740 0.000 0.000 0.250 120 N C -0.545 174.994 175.510 0.050 0.000 1.078 120 N CA 0.882 53.971 53.050 0.065 0.000 0.804 120 N CB -0.617 37.899 38.487 0.049 0.000 1.135 120 N HN 0.682 nan 8.380 nan 0.000 0.565 121 Q N 0.254 120.070 119.800 0.026 0.000 2.226 121 Q HA 0.410 4.751 4.340 0.000 0.000 0.256 121 Q C 0.312 176.248 176.000 -0.107 0.000 0.962 121 Q CA -0.454 55.341 55.803 -0.014 0.000 0.887 121 Q CB 1.184 29.922 28.738 0.000 0.000 1.282 121 Q HN 0.069 nan 8.270 nan 0.000 0.449 122 R N 0.425 120.841 120.500 -0.140 0.000 2.210 122 R HA 0.372 4.712 4.340 0.000 0.000 0.338 122 R C -0.574 175.624 176.300 -0.169 0.000 1.062 122 R CA -0.117 55.817 56.100 -0.277 0.000 0.902 122 R CB 0.540 30.734 30.300 -0.175 0.000 1.050 122 R HN 0.247 nan 8.270 nan 0.000 0.461 123 V N 3.807 123.609 119.914 -0.187 0.000 2.612 123 V HA 0.431 4.551 4.120 0.000 0.000 0.301 123 V C -0.179 175.879 176.094 -0.061 0.000 1.046 123 V CA -0.854 61.404 62.300 -0.069 0.000 0.946 123 V CB 2.051 33.865 31.823 -0.013 0.000 1.003 123 V HN 0.362 nan 8.190 nan 0.000 0.459 124 V N 5.345 125.251 119.914 -0.012 0.000 2.378 124 V HA 0.408 4.529 4.120 0.000 0.000 0.288 124 V C -0.119 175.985 176.094 0.017 0.000 1.016 124 V CA -0.474 61.816 62.300 -0.016 0.000 0.840 124 V CB 1.558 33.369 31.823 -0.021 0.000 0.994 124 V HN 0.619 nan 8.190 nan 0.000 0.431 125 L N 5.533 126.748 121.223 -0.013 0.000 2.349 125 L HA 0.600 4.940 4.340 0.000 0.000 0.275 125 L C -0.471 176.406 176.870 0.012 0.000 1.115 125 L CA -0.354 54.486 54.840 -0.001 0.000 0.820 125 L CB 1.345 43.358 42.059 -0.077 0.000 1.135 125 L HN 0.337 nan 8.230 nan 0.000 0.445 126 V N 2.082 122.024 119.914 0.047 0.000 2.709 126 V HA 0.574 4.694 4.120 0.000 0.000 0.308 126 V C -0.324 175.793 176.094 0.038 0.000 1.062 126 V CA -0.389 61.919 62.300 0.014 0.000 0.901 126 V CB 2.051 33.859 31.823 -0.025 0.000 1.003 126 V HN 0.848 nan 8.190 nan 0.000 0.425 127 S N 1.103 116.823 115.700 0.032 0.000 2.618 127 S HA 0.452 4.922 4.470 0.000 0.000 0.277 127 S C 0.196 174.854 174.600 0.096 0.000 1.138 127 S CA -0.151 58.091 58.200 0.070 0.000 0.844 127 S CB 1.997 65.243 63.200 0.077 0.000 1.127 127 S HN 0.913 nan 8.310 nan 0.000 0.474 128 D N 1.151 121.656 120.400 0.174 0.000 2.162 128 D HA 0.073 4.713 4.640 0.000 0.000 0.203 128 D C 0.508 177.004 176.300 0.327 0.000 0.967 128 D CA 0.975 55.171 54.000 0.327 0.000 0.840 128 D CB -0.184 40.902 40.800 0.477 0.000 0.972 128 D HN 0.242 nan 8.370 nan 0.000 0.482 129 V N 0.341 120.390 119.914 0.225 0.000 2.841 129 V HA 0.441 4.561 4.120 0.000 0.000 0.310 129 V C -0.930 175.239 176.094 0.125 0.000 1.090 129 V CA -1.164 61.258 62.300 0.203 0.000 0.930 129 V CB 2.828 34.743 31.823 0.153 0.000 1.014 129 V HN 0.040 nan 8.190 nan 0.000 0.425 130 V N 3.698 123.678 119.914 0.110 0.000 2.540 130 V HA 0.906 5.026 4.120 0.000 0.000 0.302 130 V C 0.284 176.414 176.094 0.060 0.000 1.035 130 V CA 0.642 62.984 62.300 0.070 0.000 0.873 130 V CB 1.385 33.240 31.823 0.053 0.000 0.992 130 V HN 1.127 nan 8.190 nan 0.000 0.428 131 A N 4.457 127.303 122.820 0.043 0.000 2.113 131 A HA 0.288 4.608 4.320 0.000 0.000 0.211 131 A C 1.996 179.594 177.584 0.023 0.000 2.359 131 A CA 0.896 52.952 52.037 0.032 0.000 1.274 131 A CB -0.517 18.498 19.000 0.025 0.000 1.160 131 A HN 1.345 nan 8.150 nan 0.000 0.585 132 S N -1.531 114.179 115.700 0.018 0.000 2.395 132 S HA 0.357 4.827 4.470 0.000 0.000 0.225 132 S C 1.556 176.162 174.600 0.009 0.000 1.027 132 S CA 1.616 59.823 58.200 0.012 0.000 0.965 132 S CB -0.012 63.193 63.200 0.009 0.000 0.812 132 S HN 2.287 nan 8.310 nan 0.000 0.482 133 G N 0.780 109.587 108.800 0.011 0.000 2.179 133 G HA2 -0.208 3.753 3.960 0.000 0.000 0.220 133 G HA3 -0.208 3.753 3.960 0.000 0.000 0.220 133 G C 0.689 175.588 174.900 -0.002 0.000 0.990 133 G CA 0.350 45.453 45.100 0.005 0.000 0.646 133 G HN 0.375 nan 8.290 nan 0.000 0.517 134 E N 0.741 120.942 120.200 0.002 0.000 2.085 134 E HA -0.094 4.256 4.350 0.000 0.000 0.194 134 E C 2.503 179.101 176.600 -0.002 0.000 0.994 134 E CA 1.754 58.153 56.400 -0.001 0.000 0.801 134 E CB -0.682 29.020 29.700 0.004 0.000 0.743 134 E HN 0.541 nan 8.360 nan 0.000 0.453 135 T N 1.350 115.910 114.554 0.009 0.000 2.746 135 T HA -0.105 4.245 4.350 0.000 0.000 0.267 135 T C 2.002 176.697 174.700 -0.009 0.000 1.039 135 T CA 1.320 63.430 62.100 0.016 0.000 1.142 135 T CB -0.152 68.739 68.868 0.039 0.000 0.866 135 T HN 0.142 nan 8.240 nan 0.000 0.444 136 M N 0.365 119.954 119.600 -0.019 0.000 2.229 136 M HA -0.011 4.469 4.480 0.000 0.000 0.264 136 M C 2.515 178.766 176.300 -0.083 0.000 1.063 136 M CA 1.306 56.572 55.300 -0.056 0.000 1.114 136 M CB -0.347 32.229 32.600 -0.040 0.000 1.387 136 M HN 0.121 nan 8.290 nan 0.000 0.420 137 R N 0.203 120.670 120.500 -0.054 0.000 2.075 137 R HA -0.072 4.269 4.340 0.000 0.000 0.232 137 R C 2.391 178.648 176.300 -0.070 0.000 1.126 137 R CA 1.490 57.556 56.100 -0.056 0.000 0.963 137 R CB -0.429 29.851 30.300 -0.035 0.000 0.858 137 R HN 0.359 nan 8.270 nan 0.000 0.435 138 A N 0.987 123.772 122.820 -0.059 0.000 1.877 138 A HA -0.174 4.146 4.320 0.000 0.000 0.216 138 A C 2.176 179.700 177.584 -0.101 0.000 1.186 138 A CA 1.353 53.356 52.037 -0.057 0.000 0.620 138 A CB -0.413 18.572 19.000 -0.025 0.000 0.822 138 A HN 0.183 nan 8.150 nan 0.000 0.443 139 M N -1.107 118.398 119.600 -0.158 0.000 2.080 139 M HA -0.200 4.280 4.480 0.000 0.000 0.260 139 M C 2.221 178.222 176.300 -0.498 0.000 1.068 139 M CA 2.130 57.190 55.300 -0.400 0.000 1.109 139 M CB -0.477 31.826 32.600 -0.495 0.000 1.342 139 M HN 0.663 nan 8.290 nan 0.000 0.405 140 E N 0.929 120.941 120.200 -0.313 0.000 2.085 140 E HA -0.206 4.145 4.350 0.000 0.000 0.194 140 E C 1.842 178.353 176.600 -0.148 0.000 0.994 140 E CA 1.379 57.643 56.400 -0.228 0.000 0.801 140 E CB 0.096 29.715 29.700 -0.135 0.000 0.743 140 E HN 0.391 nan 8.360 nan 0.000 0.453 141 K N -0.236 120.097 120.400 -0.110 0.000 2.147 141 K HA -0.129 4.191 4.320 0.000 0.000 0.205 141 K C 2.187 178.759 176.600 -0.047 0.000 1.049 141 K CA 1.609 57.858 56.287 -0.063 0.000 0.936 141 K CB -0.108 32.361 32.500 -0.051 0.000 0.722 141 K HN 0.306 nan 8.250 nan 0.000 0.446 142 M N 0.249 119.812 119.600 -0.062 0.000 2.175 142 M HA -0.140 4.341 4.480 0.000 0.000 0.264 142 M C 2.173 178.503 176.300 0.050 0.000 1.063 142 M CA 1.125 56.437 55.300 0.020 0.000 1.119 142 M CB -0.193 32.472 32.600 0.109 0.000 1.377 142 M HN -0.085 nan 8.290 nan 0.000 0.415 143 V N 1.022 120.909 119.914 -0.045 0.000 2.295 143 V HA -0.261 3.859 4.120 0.000 0.000 0.246 143 V C 2.312 178.428 176.094 0.038 0.000 1.049 143 V CA 1.720 64.026 62.300 0.010 0.000 1.024 143 V CB -0.688 31.081 31.823 -0.090 0.000 0.648 143 V HN 0.454 nan 8.190 nan 0.000 0.447 144 L N -0.549 120.682 121.223 0.013 0.000 2.046 144 L HA -0.196 4.145 4.340 0.000 0.000 0.208 144 L C 2.752 179.641 176.870 0.032 0.000 1.077 144 L CA 1.738 56.596 54.840 0.029 0.000 0.747 144 L CB -0.652 41.413 42.059 0.010 0.000 0.896 144 L HN 0.225 nan 8.230 nan 0.000 0.432 145 R N -0.059 120.457 120.500 0.027 0.000 2.152 145 R HA -0.102 4.238 4.340 0.000 0.000 0.232 145 R C 2.200 178.528 176.300 0.047 0.000 1.117 145 R CA 1.185 57.303 56.100 0.030 0.000 0.981 145 R CB -0.368 29.946 30.300 0.024 0.000 0.870 145 R HN 0.354 nan 8.270 nan 0.000 0.451 146 A N -0.139 122.721 122.820 0.068 0.000 2.169 146 A HA 0.216 4.537 4.320 0.000 0.000 0.212 146 A C 1.316 178.940 177.584 0.068 0.000 1.153 146 A CA 0.825 52.910 52.037 0.079 0.000 0.756 146 A CB 0.171 19.240 19.000 0.116 0.000 0.813 146 A HN 0.428 nan 8.150 nan 0.000 0.471 147 G N -2.526 106.312 108.800 0.063 0.000 2.145 147 G HA2 0.208 4.168 3.960 0.000 0.000 0.176 147 G HA3 0.208 4.168 3.960 0.000 0.000 0.176 147 G C 0.453 175.400 174.900 0.079 0.000 1.013 147 G CA 0.079 45.216 45.100 0.061 0.000 0.689 147 G HN 1.449 nan 8.290 nan 0.000 0.506 148 G N -0.736 108.118 108.800 0.090 0.000 3.086 148 G HA2 0.916 4.876 3.960 0.000 0.000 0.282 148 G HA3 0.916 4.876 3.960 0.000 0.000 0.282 148 G C -0.851 174.142 174.900 0.155 0.000 1.343 148 G CA 0.029 45.194 45.100 0.108 0.000 0.895 148 G HN 1.374 nan 8.290 nan 0.000 0.557 149 H N -2.096 116.979 119.070 0.007 0.000 3.046 149 H HA 0.468 5.024 4.556 0.000 0.000 0.361 149 H C -1.605 173.714 175.328 -0.015 0.000 1.235 149 H CA -0.739 55.303 56.048 -0.010 0.000 1.146 149 H CB 1.094 30.849 29.762 -0.011 0.000 1.859 149 H HN 0.398 nan 8.280 nan 0.000 0.548 150 V N 3.143 123.044 119.914 -0.022 0.000 2.439 150 V HA 0.003 4.124 4.120 0.000 0.000 0.271 150 V C 1.707 177.785 176.094 -0.026 0.000 1.040 150 V CA 0.244 62.503 62.300 -0.068 0.000 1.002 150 V CB 0.655 32.446 31.823 -0.054 0.000 1.000 150 V HN 0.682 nan 8.190 nan 0.000 0.477 151 V N 1.864 121.727 119.914 -0.085 0.000 3.660 151 V HA 0.770 4.891 4.120 0.000 0.000 0.276 151 V C 0.589 176.671 176.094 -0.020 0.000 1.317 151 V CA 0.596 62.879 62.300 -0.030 0.000 1.097 151 V CB -0.225 31.560 31.823 -0.063 0.000 0.863 151 V HN 0.990 nan 8.190 nan 0.000 0.438 152 A N 0.523 123.324 122.820 -0.032 0.000 2.590 152 A HA 0.785 5.105 4.320 0.000 0.000 0.296 152 A C -0.911 176.653 177.584 -0.034 0.000 1.050 152 A CA -0.900 51.120 52.037 -0.028 0.000 0.697 152 A CB 1.199 20.182 19.000 -0.029 0.000 1.277 152 A HN 0.334 nan 8.150 nan 0.000 0.411 153 R N 1.245 121.728 120.500 -0.030 0.000 2.476 153 R HA 0.709 5.049 4.340 0.000 0.000 0.305 153 R C -1.413 174.872 176.300 -0.025 0.000 0.965 153 R CA -0.463 55.619 56.100 -0.030 0.000 0.867 153 R CB 1.647 31.929 30.300 -0.030 0.000 1.176 153 R HN 0.598 nan 8.270 nan 0.000 0.447 154 L N 1.577 122.785 121.223 -0.025 0.000 2.370 154 L HA 0.920 5.260 4.340 0.000 0.000 0.266 154 L C -0.543 176.314 176.870 -0.021 0.000 1.002 154 L CA -1.070 53.751 54.840 -0.030 0.000 0.818 154 L CB 2.257 44.288 42.059 -0.047 0.000 1.325 154 L HN 0.720 nan 8.230 nan 0.000 0.418 155 A N 1.346 124.153 122.820 -0.021 0.000 2.549 155 A HA 0.633 4.953 4.320 0.000 0.000 0.297 155 A C 0.248 177.813 177.584 -0.032 0.000 1.061 155 A CA -0.471 51.569 52.037 0.004 0.000 0.690 155 A CB 1.639 20.667 19.000 0.046 0.000 1.287 155 A HN 0.401 nan 8.150 nan 0.000 0.402 156 V N 0.483 120.378 119.914 -0.031 0.000 2.270 156 V HA -0.037 4.083 4.120 0.000 0.000 0.245 156 V C 0.554 176.452 176.094 -0.326 0.000 1.043 156 V CA 1.691 63.869 62.300 -0.203 0.000 1.014 156 V CB -0.750 30.966 31.823 -0.178 0.000 0.645 156 V HN 0.642 nan 8.190 nan 0.000 0.447 157 F N -0.754 119.240 119.950 0.073 0.000 2.458 157 F HA 0.623 5.151 4.527 0.001 0.000 0.330 157 F C 0.388 176.214 175.800 0.043 0.000 1.082 157 F CA -0.780 57.256 58.000 0.061 0.000 0.995 157 F CB 1.184 40.226 39.000 0.071 0.000 1.170 157 F HN -0.176 nan 8.300 nan 0.000 0.478 158 R N 2.164 122.810 120.500 0.243 0.000 2.387 158 R HA 0.318 4.659 4.340 0.000 0.000 0.314 158 R C -1.153 175.225 176.300 0.128 0.000 0.958 158 R CA -0.608 55.575 56.100 0.138 0.000 0.846 158 R CB 1.309 31.662 30.300 0.089 0.000 1.147 158 R HN 0.800 nan 8.270 nan 0.000 0.447 159 Q N 3.847 123.699 119.800 0.087 0.000 2.368 159 Q HA 0.386 4.726 4.340 0.000 0.000 0.263 159 Q C 0.022 176.042 176.000 0.033 0.000 1.009 159 Q CA 0.291 56.124 55.803 0.051 0.000 0.818 159 Q CB 1.480 30.237 28.738 0.032 0.000 1.239 159 Q HN 0.945 nan 8.270 nan 0.000 0.464 160 G N 2.559 111.375 108.800 0.027 0.000 2.527 160 G HA2 -0.314 3.646 3.960 0.000 0.000 0.268 160 G HA3 -0.314 3.646 3.960 0.000 0.000 0.268 160 G C -0.337 174.576 174.900 0.023 0.000 1.175 160 G CA -0.001 45.110 45.100 0.018 0.000 0.962 160 G HN 1.015 nan 8.290 nan 0.000 0.560 161 T N -0.160 114.404 114.554 0.017 0.000 2.892 161 T HA 0.660 5.010 4.350 0.000 0.000 0.311 161 T C -2.431 172.277 174.700 0.014 0.000 1.033 161 T CA -0.850 61.260 62.100 0.016 0.000 0.991 161 T CB 2.037 70.912 68.868 0.011 0.000 0.981 161 T HN 0.537 nan 8.240 nan 0.000 0.457 162 P HA 0.314 nan 4.420 nan 0.000 0.269 162 P C 1.046 178.351 177.300 0.007 0.000 1.209 162 P CA -0.288 62.820 63.100 0.013 0.000 0.776 162 P CB 0.414 32.124 31.700 0.016 0.000 0.876 163 G N 1.140 109.943 108.800 0.005 0.000 3.327 163 G HA2 0.326 4.286 3.960 0.000 0.000 0.240 163 G HA3 0.326 4.286 3.960 0.000 0.000 0.240 163 G C -0.359 174.541 174.900 -0.001 0.000 1.222 163 G CA 0.284 45.385 45.100 0.001 0.000 0.871 163 G HN 0.395 nan 8.290 nan 0.000 0.525 164 L N -0.520 120.703 121.223 -0.001 0.000 2.465 164 L HA 0.793 5.133 4.340 0.000 0.000 0.257 164 L C -0.496 176.373 176.870 -0.003 0.000 0.988 164 L CA -1.115 53.722 54.840 -0.005 0.000 0.827 164 L CB 1.918 43.972 42.059 -0.008 0.000 1.397 164 L HN -0.037 nan 8.230 nan 0.000 0.410 165 A N 3.479 126.296 122.820 -0.006 0.000 2.395 165 A HA 0.631 4.952 4.320 0.000 0.000 0.286 165 A C -0.950 176.630 177.584 -0.007 0.000 1.193 165 A CA -0.144 51.890 52.037 -0.005 0.000 0.852 165 A CB -0.346 18.651 19.000 -0.006 0.000 1.118 165 A HN 0.588 nan 8.150 nan 0.000 0.524 166 V N 3.539 123.451 119.914 -0.004 0.000 2.686 166 V HA 0.209 4.330 4.120 0.000 0.000 0.306 166 V C -0.951 175.139 176.094 -0.007 0.000 1.065 166 V CA -0.864 61.433 62.300 -0.006 0.000 0.894 166 V CB 2.214 34.037 31.823 -0.000 0.000 1.004 166 V HN 0.906 nan 8.190 nan 0.000 0.424 167 D N 2.973 123.364 120.400 -0.014 0.000 2.348 167 D HA 0.526 5.167 4.640 0.000 0.000 0.253 167 D C 0.311 176.596 176.300 -0.026 0.000 1.161 167 D CA 0.379 54.367 54.000 -0.020 0.000 0.876 167 D CB 1.214 41.998 40.800 -0.027 0.000 1.160 167 D HN 0.789 nan 8.370 nan 0.000 0.459 168 T N -2.030 112.508 114.554 -0.027 0.000 2.887 168 T HA 0.487 4.837 4.350 0.000 0.000 0.292 168 T C 0.625 175.287 174.700 -0.062 0.000 1.087 168 T CA -0.842 61.233 62.100 -0.041 0.000 1.009 168 T CB 1.459 70.322 68.868 -0.008 0.000 1.203 168 T HN 0.135 nan 8.240 nan 0.000 0.518 169 V N -2.666 117.180 119.914 -0.113 0.000 3.645 169 V HA 0.793 4.913 4.120 0.000 0.000 0.275 169 V C 0.470 176.495 176.094 -0.115 0.000 1.356 169 V CA 0.454 62.683 62.300 -0.119 0.000 1.051 169 V CB -0.512 31.215 31.823 -0.160 0.000 0.828 169 V HN 1.302 nan 8.190 nan 0.000 0.441 170 A N 0.038 122.780 122.820 -0.130 0.000 2.606 170 A HA 0.732 5.053 4.320 0.000 0.000 0.293 170 A C -1.039 176.632 177.584 0.144 0.000 1.082 170 A CA -0.524 51.499 52.037 -0.022 0.000 0.685 170 A CB 1.691 20.617 19.000 -0.124 0.000 1.284 170 A HN 0.351 nan 8.150 nan 0.000 0.408 171 E N 0.634 120.963 120.200 0.214 0.000 2.191 171 E HA 0.519 4.869 4.350 0.000 0.000 0.278 171 E C -1.683 175.085 176.600 0.280 0.000 0.972 171 E CA -0.643 55.885 56.400 0.213 0.000 0.804 171 E CB 1.281 31.058 29.700 0.128 0.000 1.110 171 E HN 0.544 nan 8.360 nan 0.000 0.394 172 L N 7.300 128.648 121.223 0.207 0.000 2.265 172 L HA 0.429 4.769 4.340 0.000 0.000 0.289 172 L C -2.363 174.516 176.870 0.014 0.000 1.033 172 L CA -2.066 52.814 54.840 0.066 0.000 0.814 172 L CB 1.111 43.150 42.059 -0.034 0.000 1.203 172 L HN 0.442 nan 8.230 nan 0.000 0.423 173 P HA 0.136 nan 4.420 nan 0.000 0.278 173 P C -1.089 176.122 177.300 -0.148 0.000 1.238 173 P CA -0.275 62.781 63.100 -0.074 0.000 0.794 173 P CB 1.529 33.171 31.700 -0.096 0.000 0.955 174 V N 4.076 123.923 119.914 -0.112 0.000 2.370 174 V HA 0.263 4.383 4.120 0.000 0.000 0.279 174 V C 0.809 176.822 176.094 -0.135 0.000 1.029 174 V CA -0.414 61.818 62.300 -0.114 0.000 0.870 174 V CB 0.794 32.578 31.823 -0.065 0.000 0.984 174 V HN 0.408 nan 8.190 nan 0.000 0.451 175 L N 0.000 121.120 121.223 -0.171 0.000 2.949 175 L HA 0.000 4.340 4.340 0.000 0.000 0.249 175 L CA 0.000 54.743 54.840 -0.161 0.000 0.813 175 L CB 0.000 41.912 42.059 -0.245 0.000 0.961 175 L HN 0.000 nan 8.230 nan 0.000 0.502