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 1hds_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLTAEEKAAV TGFWGKVDVD VVGAQALGRL LVVYPWTQRF FQHFGNLSSA DATA SEQUENCE GAVMNNPKVK AHGKRVLDAF TQGLKHLDDL KGAFAQLSGL HCNKLHVNPQ DATA SEQUENCE NFRLLGNVLA LVVARNFGGQ FTPNVQALFQ KVVAGVANAL AHKYH 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 0.000 176.266 176.300 -0.057 0.000 1.140 1 M CA 0.000 55.271 55.300 -0.048 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 2 L N 2.673 123.855 121.223 -0.067 0.000 2.579 2 L HA 0.073 4.392 4.340 -0.034 0.000 0.301 2 L C -0.589 176.238 176.870 -0.072 0.000 1.133 2 L CA 1.294 56.085 54.840 -0.082 0.000 1.545 2 L CB -0.446 41.577 42.059 -0.061 0.000 2.643 2 L HN 1.248 nan 8.230 nan 0.000 0.517 3 T N 1.028 115.544 114.554 -0.062 0.000 1.309 3 T HA 0.044 4.373 4.350 -0.034 0.000 0.685 3 T C -0.005 174.660 174.700 -0.059 0.000 0.967 3 T CA 0.709 62.773 62.100 -0.060 0.000 3.630 3 T CB -2.219 66.612 68.868 -0.062 0.000 2.070 3 T HN 1.645 nan 8.240 nan 0.000 0.393 4 A N 2.526 125.318 122.820 -0.047 0.000 2.301 4 A HA 0.690 4.990 4.320 -0.034 0.000 0.298 4 A C 0.192 177.748 177.584 -0.046 0.000 1.185 4 A CA -0.736 51.271 52.037 -0.050 0.000 0.830 4 A CB 0.675 19.651 19.000 -0.040 0.000 1.112 4 A HN 0.810 nan 8.150 nan 0.000 0.508 5 E N 1.204 121.372 120.200 -0.052 0.000 2.199 5 E HA 0.513 4.842 4.350 -0.034 0.000 0.269 5 E C -1.012 175.552 176.600 -0.060 0.000 0.899 5 E CA -0.193 56.172 56.400 -0.057 0.000 0.772 5 E CB 1.374 31.047 29.700 -0.045 0.000 1.155 5 E HN 0.796 nan 8.360 nan 0.000 0.408 6 E N 3.211 123.362 120.200 -0.082 0.000 6.874 6 E HA -0.156 4.173 4.350 -0.034 0.000 0.189 6 E C -1.421 175.087 176.600 -0.153 0.000 1.005 6 E CA 0.189 56.519 56.400 -0.117 0.000 1.559 6 E CB -1.200 28.434 29.700 -0.109 0.000 0.926 6 E HN 0.548 nan 8.360 nan 0.000 0.305 7 K N 1.103 121.405 120.400 -0.163 0.000 1.593 7 K HA 0.414 4.714 4.320 -0.034 0.000 0.985 7 K C -1.553 174.970 176.600 -0.129 0.000 0.751 7 K CA 0.205 56.391 56.287 -0.169 0.000 0.844 7 K CB -0.400 32.030 32.500 -0.116 0.000 3.197 7 K HN 1.293 nan 8.250 nan 0.000 0.188 8 A N 2.899 125.651 122.820 -0.114 0.000 2.942 8 A HA 0.644 4.943 4.320 -0.034 0.000 0.229 8 A C 0.993 178.546 177.584 -0.050 0.000 1.326 8 A CA 0.173 52.153 52.037 -0.095 0.000 1.355 8 A CB -0.343 18.586 19.000 -0.119 0.000 1.231 8 A HN 1.474 nan 8.150 nan 0.000 0.851 9 A N 0.483 123.281 122.820 -0.037 0.000 1.970 9 A HA -0.247 4.053 4.320 -0.034 0.000 0.227 9 A C 2.296 179.857 177.584 -0.038 0.000 1.568 9 A CA 3.663 55.685 52.037 -0.024 0.000 0.813 9 A CB -1.669 17.315 19.000 -0.027 0.000 0.833 9 A HN 1.865 nan 8.150 nan 0.000 0.492 10 V N -1.867 118.003 119.914 -0.073 0.000 2.613 10 V HA -0.177 3.922 4.120 -0.034 0.000 0.259 10 V C 1.768 177.827 176.094 -0.058 0.000 1.099 10 V CA 2.370 64.615 62.300 -0.091 0.000 1.115 10 V CB -2.341 29.343 31.823 -0.231 0.000 0.686 10 V HN 1.103 nan 8.190 nan 0.000 0.481 11 T N -1.799 112.696 114.554 -0.099 0.000 3.540 11 T HA 0.565 4.894 4.350 -0.034 0.000 0.269 11 T C 1.277 176.138 174.700 0.269 0.000 1.481 11 T CA 0.616 62.858 62.100 0.236 0.000 1.224 11 T CB -0.318 68.428 68.868 -0.203 0.000 1.192 11 T HN 1.380 nan 8.240 nan 0.000 0.756 12 G N 2.903 111.819 108.800 0.193 0.000 3.773 12 G HA2 -0.474 3.465 3.960 -0.034 0.000 0.355 12 G HA3 -0.474 3.465 3.960 -0.034 0.000 0.355 12 G C 0.580 175.613 174.900 0.222 0.000 1.323 12 G CA 0.862 46.053 45.100 0.152 0.000 1.103 12 G HN 0.636 nan 8.290 nan 0.000 0.716 13 F N 1.460 121.503 119.950 0.156 0.000 2.043 13 F HA 0.060 4.570 4.527 -0.028 0.000 0.297 13 F C 2.236 178.275 175.800 0.398 0.000 1.121 13 F CA 2.357 60.507 58.000 0.251 0.000 1.199 13 F CB -0.479 38.726 39.000 0.342 0.000 0.968 13 F HN 0.568 nan 8.300 nan 0.000 0.478 14 W N 0.574 122.086 121.300 0.355 0.000 0.854 14 W HA -0.297 4.341 4.660 -0.036 0.000 0.226 14 W C 1.186 177.741 176.519 0.059 0.000 0.661 14 W CA 0.431 57.930 57.345 0.257 0.000 1.028 14 W CB -1.043 28.519 29.460 0.170 0.000 0.991 14 W HN 0.217 nan 8.180 nan 0.000 0.639 15 G N 1.478 110.243 108.800 -0.059 0.000 2.298 15 G HA2 0.274 4.213 3.960 -0.034 0.000 0.263 15 G HA3 0.274 4.213 3.960 -0.034 0.000 0.263 15 G C -0.909 173.933 174.900 -0.097 0.000 1.229 15 G CA 0.373 45.340 45.100 -0.221 0.000 0.976 15 G HN 0.365 nan 8.290 nan 0.000 0.459 16 K N -0.812 119.490 120.400 -0.164 0.000 3.264 16 K HA 0.048 4.348 4.320 -0.034 0.000 0.942 16 K C -0.594 175.891 176.600 -0.192 0.000 1.073 16 K CA 0.287 56.485 56.287 -0.149 0.000 1.228 16 K CB -2.238 30.225 32.500 -0.061 0.000 2.990 16 K HN 1.627 nan 8.250 nan 0.000 0.217 17 V N -1.959 117.838 119.914 -0.195 0.000 3.216 17 V HA 0.690 4.790 4.120 -0.034 0.000 0.273 17 V C -1.902 174.041 176.094 -0.253 0.000 1.664 17 V CA -0.879 61.289 62.300 -0.220 0.000 1.021 17 V CB 2.344 33.835 31.823 -0.554 0.000 1.250 17 V HN 0.548 nan 8.190 nan 0.000 0.463 18 D N 1.435 121.719 120.400 -0.194 0.000 2.481 18 D HA 0.704 5.323 4.640 -0.034 0.000 0.244 18 D C -0.015 176.211 176.300 -0.124 0.000 1.057 18 D CA -0.165 53.739 54.000 -0.160 0.000 0.848 18 D CB 2.471 43.192 40.800 -0.131 0.000 1.388 18 D HN 0.624 nan 8.370 nan 0.000 0.475 19 V N 2.600 122.462 119.914 -0.086 0.000 3.815 19 V HA 0.055 4.154 4.120 -0.034 0.000 0.269 19 V C 1.737 177.811 176.094 -0.034 0.000 0.928 19 V CA -0.074 62.199 62.300 -0.045 0.000 0.912 19 V CB 0.521 32.338 31.823 -0.011 0.000 1.227 19 V HN 0.817 nan 8.190 nan 0.000 0.404 20 D N -0.814 119.574 120.400 -0.021 0.000 4.198 20 D HA -0.282 4.337 4.640 -0.034 0.000 0.350 20 D C 1.689 177.976 176.300 -0.022 0.000 1.343 20 D CA 2.403 56.395 54.000 -0.014 0.000 1.540 20 D CB -0.712 40.082 40.800 -0.011 0.000 0.823 20 D HN 0.426 nan 8.370 nan 0.000 0.790 21 V N 0.680 120.568 119.914 -0.044 0.000 2.343 21 V HA -0.222 3.878 4.120 -0.034 0.000 0.247 21 V C 2.577 178.646 176.094 -0.042 0.000 1.051 21 V CA 2.356 64.627 62.300 -0.048 0.000 1.036 21 V CB -0.307 31.476 31.823 -0.067 0.000 0.654 21 V HN 0.274 nan 8.190 nan 0.000 0.451 22 V N 1.085 120.977 119.914 -0.037 0.000 2.220 22 V HA -0.270 3.829 4.120 -0.034 0.000 0.250 22 V C 2.768 178.871 176.094 0.015 0.000 1.056 22 V CA 2.614 64.907 62.300 -0.011 0.000 1.016 22 V CB -1.669 30.139 31.823 -0.025 0.000 0.639 22 V HN 0.657 nan 8.190 nan 0.000 0.446 23 G N -0.866 107.956 108.800 0.036 0.000 2.505 23 G HA2 -0.304 3.635 3.960 -0.034 0.000 0.220 23 G HA3 -0.304 3.635 3.960 -0.034 0.000 0.220 23 G C 1.646 176.573 174.900 0.044 0.000 1.145 23 G CA 1.404 46.538 45.100 0.056 0.000 0.761 23 G HN 0.714 nan 8.290 nan 0.000 0.571 24 A N -0.520 122.311 122.820 0.018 0.000 1.975 24 A HA 0.134 4.433 4.320 -0.034 0.000 0.215 24 A C 2.160 179.736 177.584 -0.014 0.000 1.170 24 A CA 1.579 53.615 52.037 -0.001 0.000 0.656 24 A CB -0.360 18.630 19.000 -0.016 0.000 0.821 24 A HN 0.430 nan 8.150 nan 0.000 0.449 25 Q N -0.262 119.529 119.800 -0.015 0.000 1.991 25 Q HA -0.321 3.998 4.340 -0.034 0.000 0.213 25 Q C 2.303 178.301 176.000 -0.005 0.000 1.022 25 Q CA 2.506 58.299 55.803 -0.016 0.000 0.877 25 Q CB -0.358 28.369 28.738 -0.018 0.000 0.970 25 Q HN 0.665 nan 8.270 nan 0.000 0.414 26 A N 0.292 123.125 122.820 0.021 0.000 1.832 26 A HA -0.136 4.163 4.320 -0.034 0.000 0.214 26 A C 1.980 179.593 177.584 0.048 0.000 1.204 26 A CA 1.136 53.197 52.037 0.040 0.000 0.606 26 A CB -0.954 18.078 19.000 0.052 0.000 0.849 26 A HN 0.522 nan 8.150 nan 0.000 0.445 27 L N -0.463 120.796 121.223 0.060 0.000 2.353 27 L HA -0.107 4.212 4.340 -0.034 0.000 0.220 27 L C 2.154 178.990 176.870 -0.055 0.000 1.133 27 L CA 1.131 56.006 54.840 0.059 0.000 0.798 27 L CB -0.336 41.797 42.059 0.123 0.000 0.922 27 L HN 0.522 nan 8.230 nan 0.000 0.445 28 G N -1.504 107.265 108.800 -0.052 0.000 2.595 28 G HA2 -0.103 3.836 3.960 -0.034 0.000 0.213 28 G HA3 -0.103 3.836 3.960 -0.034 0.000 0.213 28 G C 1.662 176.521 174.900 -0.068 0.000 1.141 28 G CA -0.248 44.798 45.100 -0.091 0.000 0.806 28 G HN 0.097 nan 8.290 nan 0.000 0.530 29 R N -0.260 120.216 120.500 -0.040 0.000 2.075 29 R HA 0.120 4.439 4.340 -0.034 0.000 0.226 29 R C 2.382 178.690 176.300 0.014 0.000 1.114 29 R CA 0.622 56.713 56.100 -0.016 0.000 0.972 29 R CB -0.661 29.639 30.300 0.000 0.000 0.869 29 R HN 0.421 nan 8.270 nan 0.000 0.437 30 L N 0.735 121.997 121.223 0.065 0.000 2.023 30 L HA -0.065 4.254 4.340 -0.034 0.000 0.205 30 L C 2.141 179.026 176.870 0.025 0.000 1.073 30 L CA 1.490 56.413 54.840 0.137 0.000 0.745 30 L CB -0.633 41.514 42.059 0.147 0.000 0.900 30 L HN 0.050 nan 8.230 nan 0.000 0.435 31 L N -1.089 120.084 121.223 -0.084 0.000 1.973 31 L HA -0.165 4.154 4.340 -0.034 0.000 0.208 31 L C 2.585 179.376 176.870 -0.131 0.000 1.073 31 L CA 1.901 56.629 54.840 -0.187 0.000 0.746 31 L CB -0.538 41.243 42.059 -0.463 0.000 0.891 31 L HN 0.373 nan 8.230 nan 0.000 0.433 32 V N -3.247 116.596 119.914 -0.119 0.000 2.453 32 V HA -0.134 3.965 4.120 -0.034 0.000 0.247 32 V C 2.148 178.140 176.094 -0.170 0.000 1.048 32 V CA 1.729 63.959 62.300 -0.118 0.000 1.049 32 V CB -0.271 31.494 31.823 -0.097 0.000 0.672 32 V HN 0.276 nan 8.190 nan 0.000 0.457 33 V N 0.342 120.125 119.914 -0.219 0.000 2.323 33 V HA -0.007 4.092 4.120 -0.034 0.000 0.244 33 V C 1.111 176.839 176.094 -0.609 0.000 1.041 33 V CA 1.309 63.353 62.300 -0.426 0.000 1.025 33 V CB -0.405 31.098 31.823 -0.533 0.000 0.656 33 V HN 0.710 nan 8.190 nan 0.000 0.451 34 Y N 2.113 122.138 120.300 -0.459 0.000 2.841 34 Y HA 0.434 4.963 4.550 -0.035 0.000 0.329 34 Y C -1.175 174.112 175.900 -1.022 0.000 1.062 34 Y CA -2.450 54.778 58.100 -1.454 0.000 1.281 34 Y CB 0.240 37.998 38.460 -1.170 0.000 1.147 34 Y HN 0.239 nan 8.280 nan 0.000 0.521 35 P HA -0.236 nan 4.420 nan 0.000 0.217 35 P C 0.648 177.901 177.300 -0.078 0.000 1.148 35 P CA 2.058 65.076 63.100 -0.136 0.000 0.834 35 P CB 0.057 31.736 31.700 -0.035 0.000 0.783 36 W N -0.137 121.225 121.300 0.103 0.000 2.392 36 W HA -0.028 4.611 4.660 -0.035 0.000 0.279 36 W C 2.209 178.777 176.519 0.081 0.000 1.225 36 W CA 0.930 58.294 57.345 0.032 0.000 1.233 36 W CB -2.434 27.052 29.460 0.043 0.000 1.122 36 W HN -0.152 nan 8.180 nan 0.000 0.561 37 T N 1.281 115.743 114.554 -0.153 0.000 2.624 37 T HA -0.457 3.872 4.350 -0.034 0.000 0.266 37 T C 1.868 176.960 174.700 0.654 0.000 1.050 37 T CA 2.841 65.113 62.100 0.288 0.000 1.163 37 T CB -0.549 68.387 68.868 0.112 0.000 0.861 37 T HN 0.507 nan 8.240 nan 0.000 0.443 38 Q N 0.154 120.214 119.800 0.433 0.000 2.173 38 Q HA -0.218 4.101 4.340 -0.034 0.000 0.208 38 Q C 2.348 178.469 176.000 0.202 0.000 0.989 38 Q CA 1.707 57.711 55.803 0.335 0.000 0.872 38 Q CB -0.201 28.602 28.738 0.109 0.000 0.909 38 Q HN 0.441 nan 8.270 nan 0.000 0.420 39 R N -0.818 119.647 120.500 -0.059 0.000 2.185 39 R HA -0.186 4.134 4.340 -0.034 0.000 0.247 39 R C 1.661 177.801 176.300 -0.267 0.000 1.159 39 R CA 1.811 57.766 56.100 -0.243 0.000 0.988 39 R CB -0.170 29.881 30.300 -0.414 0.000 0.871 39 R HN 0.384 nan 8.270 nan 0.000 0.458 40 F N -0.697 119.275 119.950 0.038 0.000 2.147 40 F HA 0.026 4.532 4.527 -0.034 0.000 0.291 40 F C 0.855 176.530 175.800 -0.208 0.000 1.093 40 F CA -0.221 57.694 58.000 -0.142 0.000 1.263 40 F CB -0.571 38.194 39.000 -0.393 0.000 1.036 40 F HN -0.167 nan 8.300 nan 0.000 0.481 41 F N 1.919 121.822 119.950 -0.079 0.000 2.685 41 F HA 0.249 4.754 4.527 -0.036 0.000 0.349 41 F C 1.147 176.739 175.800 -0.347 0.000 1.294 41 F CA -0.854 56.893 58.000 -0.421 0.000 1.201 41 F CB -1.273 37.455 39.000 -0.454 0.000 1.615 41 F HN 0.225 nan 8.300 nan 0.000 0.674 42 Q N 0.021 119.786 119.800 -0.058 0.000 2.281 42 Q HA -0.017 4.303 4.340 -0.034 0.000 0.215 42 Q C 1.572 177.633 176.000 0.102 0.000 0.867 42 Q CA -0.114 55.720 55.803 0.051 0.000 0.940 42 Q CB -0.024 28.744 28.738 0.050 0.000 1.111 42 Q HN 0.813 nan 8.270 nan 0.000 0.513 43 H N 0.023 119.063 119.070 -0.051 0.000 1.682 43 H HA -0.347 4.188 4.556 -0.034 0.000 0.142 43 H C 1.553 176.939 175.328 0.097 0.000 1.197 43 H CA 2.312 58.315 56.048 -0.075 0.000 1.770 43 H CB -0.435 29.069 29.762 -0.430 0.000 2.113 43 H HN 0.287 nan 8.280 nan 0.000 0.894 44 F N -0.340 119.711 119.950 0.170 0.000 2.007 44 F HA -0.240 4.266 4.527 -0.035 0.000 0.298 44 F C 2.115 177.947 175.800 0.053 0.000 1.197 44 F CA 0.995 59.075 58.000 0.135 0.000 1.195 44 F CB -0.288 38.779 39.000 0.112 0.000 0.951 44 F HN 0.601 nan 8.300 nan 0.000 0.512 45 G N -1.091 107.837 108.800 0.212 0.000 2.272 45 G HA2 -0.166 3.773 3.960 -0.034 0.000 0.068 45 G HA3 -0.166 3.773 3.960 -0.034 0.000 0.068 45 G C -0.839 174.092 174.900 0.051 0.000 1.073 45 G CA -0.372 44.787 45.100 0.099 0.000 1.154 45 G HN 0.220 nan 8.290 nan 0.000 0.429 46 N N 1.500 120.212 118.700 0.019 0.000 2.360 46 N HA 0.081 4.801 4.740 -0.034 0.000 0.292 46 N C -0.128 175.370 175.510 -0.019 0.000 1.330 46 N CA 0.349 53.394 53.050 -0.008 0.000 1.009 46 N CB 0.066 38.544 38.487 -0.016 0.000 1.419 46 N HN 0.278 nan 8.380 nan 0.000 0.487 47 L N 2.300 123.515 121.223 -0.014 0.000 3.289 47 L HA 0.167 4.487 4.340 -0.034 0.000 0.291 47 L C 0.798 177.647 176.870 -0.035 0.000 1.279 47 L CA 0.180 54.996 54.840 -0.039 0.000 1.025 47 L CB -0.067 41.966 42.059 -0.044 0.000 1.413 47 L HN 0.252 nan 8.230 nan 0.000 0.593 48 S N -0.327 115.358 115.700 -0.026 0.000 3.009 48 S HA 0.334 4.784 4.470 -0.034 0.000 0.243 48 S C 0.353 174.939 174.600 -0.024 0.000 1.012 48 S CA 0.404 58.593 58.200 -0.019 0.000 1.113 48 S CB -0.942 62.251 63.200 -0.012 0.000 0.827 48 S HN 0.535 nan 8.310 nan 0.000 0.495 49 S N -1.141 114.540 115.700 -0.033 0.000 3.165 49 S HA 0.236 4.685 4.470 -0.034 0.000 0.221 49 S C 0.528 175.099 174.600 -0.047 0.000 0.496 49 S CA -0.482 57.697 58.200 -0.035 0.000 0.652 49 S CB -0.678 62.504 63.200 -0.030 0.000 0.797 49 S HN 0.726 nan 8.310 nan 0.000 0.690 50 A N 3.058 125.848 122.820 -0.050 0.000 1.958 50 A HA 0.391 4.690 4.320 -0.034 0.000 0.221 50 A C 2.120 179.669 177.584 -0.059 0.000 1.178 50 A CA 2.909 54.910 52.037 -0.059 0.000 0.642 50 A CB -1.186 17.780 19.000 -0.056 0.000 0.816 50 A HN 2.735 nan 8.150 nan 0.000 0.453 51 G N -3.346 105.422 108.800 -0.053 0.000 1.924 51 G HA2 0.384 4.323 3.960 -0.034 0.000 0.077 51 G HA3 0.384 4.323 3.960 -0.034 0.000 0.077 51 G C 0.507 175.375 174.900 -0.053 0.000 1.448 51 G CA 0.326 45.400 45.100 -0.045 0.000 1.087 51 G HN 1.479 nan 8.290 nan 0.000 0.304 52 A N 0.452 123.240 122.820 -0.055 0.000 2.749 52 A HA 0.705 5.004 4.320 -0.034 0.000 0.299 52 A C 1.419 178.953 177.584 -0.082 0.000 1.105 52 A CA 1.110 53.110 52.037 -0.063 0.000 0.987 52 A CB 0.153 19.125 19.000 -0.046 0.000 1.180 52 A HN 1.840 nan 8.150 nan 0.000 0.528 53 V N -2.668 117.186 119.914 -0.100 0.000 2.672 53 V HA 0.035 4.134 4.120 -0.034 0.000 0.242 53 V C 1.743 177.763 176.094 -0.124 0.000 1.059 53 V CA 0.964 63.193 62.300 -0.118 0.000 1.081 53 V CB -0.330 31.421 31.823 -0.120 0.000 0.752 53 V HN 0.350 nan 8.190 nan 0.000 0.472 54 M N 1.029 120.570 119.600 -0.098 0.000 2.216 54 M HA 0.032 4.492 4.480 -0.034 0.000 0.264 54 M C 2.194 178.442 176.300 -0.086 0.000 1.080 54 M CA 1.956 57.203 55.300 -0.087 0.000 1.153 54 M CB -1.779 30.781 32.600 -0.067 0.000 1.356 54 M HN 0.634 nan 8.290 nan 0.000 0.432 55 N N 0.792 119.446 118.700 -0.076 0.000 2.013 55 N HA -0.205 4.515 4.740 -0.034 0.000 0.195 55 N C 0.214 175.667 175.510 -0.095 0.000 1.051 55 N CA 0.722 53.728 53.050 -0.073 0.000 0.851 55 N CB -0.111 38.345 38.487 -0.052 0.000 1.044 55 N HN 0.340 nan 8.380 nan 0.000 0.422 56 N N 0.973 119.602 118.700 -0.117 0.000 2.823 56 N HA -0.145 4.574 4.740 -0.034 0.000 0.287 56 N C -1.909 173.503 175.510 -0.164 0.000 1.007 56 N CA -0.391 52.560 53.050 -0.165 0.000 0.840 56 N CB 0.391 38.738 38.487 -0.233 0.000 0.944 56 N HN 0.453 nan 8.380 nan 0.000 0.590 57 P HA -0.334 nan 4.420 nan 0.000 0.217 57 P C 1.062 178.287 177.300 -0.124 0.000 1.162 57 P CA 1.256 64.303 63.100 -0.088 0.000 0.901 57 P CB 0.162 31.840 31.700 -0.038 0.000 0.793 58 K N -0.194 120.093 120.400 -0.188 0.000 1.984 58 K HA -0.217 4.082 4.320 -0.034 0.000 0.232 58 K C 2.184 178.497 176.600 -0.479 0.000 1.016 58 K CA 1.522 57.619 56.287 -0.316 0.000 1.010 58 K CB -1.637 30.687 32.500 -0.293 0.000 0.739 58 K HN 0.035 nan 8.250 nan 0.000 0.450 59 V N 1.034 120.407 119.914 -0.903 0.000 2.250 59 V HA -0.342 3.758 4.120 -0.034 0.000 0.240 59 V C 2.360 178.384 176.094 -0.117 0.000 1.025 59 V CA 2.404 64.361 62.300 -0.572 0.000 0.999 59 V CB -0.458 31.141 31.823 -0.374 0.000 0.646 59 V HN 0.476 nan 8.190 nan 0.000 0.470 60 K N -0.607 119.726 120.400 -0.110 0.000 2.017 60 K HA -0.404 3.896 4.320 -0.034 0.000 0.229 60 K C 1.972 178.581 176.600 0.015 0.000 1.004 60 K CA 2.727 58.986 56.287 -0.047 0.000 0.991 60 K CB -1.187 31.280 32.500 -0.054 0.000 0.773 60 K HN 0.621 nan 8.250 nan 0.000 0.453 61 A N 0.633 123.483 122.820 0.050 0.000 1.906 61 A HA -0.397 3.902 4.320 -0.034 0.000 0.236 61 A C 1.956 179.589 177.584 0.082 0.000 1.793 61 A CA 2.697 54.783 52.037 0.083 0.000 0.813 61 A CB -1.600 17.502 19.000 0.169 0.000 0.841 61 A HN 0.650 nan 8.150 nan 0.000 0.491 62 H N -0.496 118.673 119.070 0.166 0.000 2.501 62 H HA -0.097 4.439 4.556 -0.034 0.000 0.296 62 H C 2.092 177.539 175.328 0.199 0.000 1.115 62 H CA 1.879 58.080 56.048 0.254 0.000 1.242 62 H CB -0.455 29.598 29.762 0.485 0.000 1.363 62 H HN 0.502 nan 8.280 nan 0.000 0.537 63 G N -0.347 108.531 108.800 0.131 0.000 2.404 63 G HA2 -0.236 3.704 3.960 -0.034 0.000 0.213 63 G HA3 -0.236 3.704 3.960 -0.034 0.000 0.213 63 G C 1.609 176.534 174.900 0.042 0.000 1.189 63 G CA 0.619 45.783 45.100 0.107 0.000 0.796 63 G HN 0.357 nan 8.290 nan 0.000 0.532 64 K N 0.498 120.911 120.400 0.021 0.000 1.977 64 K HA -0.176 4.123 4.320 -0.034 0.000 0.231 64 K C 2.373 178.978 176.600 0.008 0.000 1.040 64 K CA 1.565 57.858 56.287 0.010 0.000 1.029 64 K CB -0.306 32.197 32.500 0.005 0.000 0.737 64 K HN 0.018 nan 8.250 nan 0.000 0.446 65 R N 0.323 120.790 120.500 -0.056 0.000 2.341 65 R HA -0.037 4.282 4.340 -0.034 0.000 0.213 65 R C 2.069 178.337 176.300 -0.054 0.000 1.082 65 R CA 0.705 56.765 56.100 -0.066 0.000 1.017 65 R CB -0.447 29.800 30.300 -0.088 0.000 0.860 65 R HN 0.243 nan 8.270 nan 0.000 0.473 66 V N 0.441 120.314 119.914 -0.068 0.000 2.341 66 V HA -0.118 3.981 4.120 -0.034 0.000 0.240 66 V C 2.384 178.562 176.094 0.140 0.000 1.035 66 V CA 1.012 63.332 62.300 0.033 0.000 1.033 66 V CB -0.280 31.584 31.823 0.068 0.000 0.678 66 V HN 0.185 nan 8.190 nan 0.000 0.464 67 L N -0.227 121.069 121.223 0.121 0.000 2.046 67 L HA -0.193 4.127 4.340 -0.034 0.000 0.208 67 L C 2.427 179.443 176.870 0.242 0.000 1.077 67 L CA 1.655 56.626 54.840 0.218 0.000 0.747 67 L CB -0.615 41.562 42.059 0.197 0.000 0.896 67 L HN 0.412 nan 8.230 nan 0.000 0.432 68 D N -0.085 120.417 120.400 0.171 0.000 2.123 68 D HA -0.196 4.424 4.640 -0.034 0.000 0.196 68 D C 2.114 178.537 176.300 0.205 0.000 0.992 68 D CA 1.562 55.657 54.000 0.157 0.000 0.833 68 D CB 0.179 41.037 40.800 0.097 0.000 0.954 68 D HN 0.351 nan 8.370 nan 0.000 0.455 69 A N 0.136 123.092 122.820 0.228 0.000 1.845 69 A HA -0.180 4.119 4.320 -0.034 0.000 0.215 69 A C 2.125 179.948 177.584 0.398 0.000 1.195 69 A CA 1.288 53.486 52.037 0.268 0.000 0.616 69 A CB -0.921 18.273 19.000 0.323 0.000 0.832 69 A HN 0.317 nan 8.150 nan 0.000 0.443 70 F N -0.759 119.415 119.950 0.373 0.000 2.274 70 F HA 0.144 4.651 4.527 -0.035 0.000 0.288 70 F C 0.697 176.623 175.800 0.210 0.000 1.069 70 F CA 1.635 59.911 58.000 0.461 0.000 1.343 70 F CB 0.543 39.817 39.000 0.458 0.000 1.089 70 F HN 0.198 nan 8.300 nan 0.000 0.517 71 T N 1.610 116.282 114.554 0.198 0.000 4.271 71 T HA -0.088 4.241 4.350 -0.034 0.000 0.349 71 T C -0.199 174.806 174.700 0.508 0.000 0.755 71 T CA 0.720 63.053 62.100 0.389 0.000 1.990 71 T CB -1.321 67.945 68.868 0.664 0.000 1.860 71 T HN 0.833 nan 8.240 nan 0.000 0.923 72 Q N -1.285 118.679 119.800 0.272 0.000 7.904 72 Q HA -0.060 4.259 4.340 -0.034 0.000 0.367 72 Q C 1.611 177.509 176.000 -0.170 0.000 0.965 72 Q CA 2.360 58.179 55.803 0.027 0.000 0.543 72 Q CB -1.390 27.367 28.738 0.031 0.000 0.239 72 Q HN 1.307 nan 8.270 nan 0.000 0.894 73 G N 2.642 111.227 108.800 -0.359 0.000 2.985 73 G HA2 -0.398 3.541 3.960 -0.034 0.000 0.304 73 G HA3 -0.398 3.541 3.960 -0.034 0.000 0.304 73 G C 1.388 175.975 174.900 -0.521 0.000 1.164 73 G CA 2.975 47.781 45.100 -0.490 0.000 0.988 73 G HN 0.540 nan 8.290 nan 0.000 0.737 74 L N 0.185 121.149 121.223 -0.432 0.000 2.042 74 L HA -0.025 4.295 4.340 -0.034 0.000 0.210 74 L C 2.589 179.288 176.870 -0.286 0.000 1.076 74 L CA 1.736 56.313 54.840 -0.439 0.000 0.749 74 L CB -1.540 40.133 42.059 -0.644 0.000 0.893 74 L HN 0.207 nan 8.230 nan 0.000 0.432 75 K N 0.961 121.187 120.400 -0.290 0.000 2.471 75 K HA -0.193 4.107 4.320 -0.034 0.000 0.225 75 K C 0.605 177.006 176.600 -0.333 0.000 0.720 75 K CA 1.305 57.421 56.287 -0.284 0.000 0.918 75 K CB -1.050 31.054 32.500 -0.661 0.000 0.405 75 K HN 0.545 nan 8.250 nan 0.000 0.961 76 H N -0.069 118.943 119.070 -0.095 0.000 2.705 76 H HA 0.315 4.851 4.556 -0.034 0.000 0.291 76 H C 0.823 176.090 175.328 -0.102 0.000 1.085 76 H CA -0.296 55.699 56.048 -0.088 0.000 1.357 76 H CB 0.336 30.050 29.762 -0.081 0.000 1.419 76 H HN 0.158 nan 8.280 nan 0.000 0.462 77 L N 1.853 123.076 121.223 -0.000 0.000 2.131 77 L HA 0.029 4.348 4.340 -0.034 0.000 0.206 77 L C 0.824 177.700 176.870 0.010 0.000 1.087 77 L CA 1.595 56.418 54.840 -0.029 0.000 0.767 77 L CB -0.236 41.769 42.059 -0.091 0.000 0.917 77 L HN 0.976 nan 8.230 nan 0.000 0.441 78 D N -3.429 116.976 120.400 0.009 0.000 1.548 78 D HA -0.168 4.451 4.640 -0.034 0.000 0.266 78 D C 0.137 176.432 176.300 -0.008 0.000 0.403 78 D CA 0.613 54.612 54.000 -0.001 0.000 1.083 78 D CB -0.742 40.056 40.800 -0.003 0.000 1.466 78 D HN 0.231 nan 8.370 nan 0.000 0.816 79 D N 0.837 121.238 120.400 0.001 0.000 2.945 79 D HA 0.220 4.839 4.640 -0.034 0.000 0.340 79 D C 1.330 177.640 176.300 0.017 0.000 1.240 79 D CA -0.434 53.563 54.000 -0.005 0.000 0.749 79 D CB 0.313 41.084 40.800 -0.048 0.000 1.217 79 D HN -0.026 nan 8.370 nan 0.000 0.514 80 L N 1.305 122.557 121.223 0.048 0.000 2.021 80 L HA -0.220 4.099 4.340 -0.034 0.000 0.215 80 L C 2.568 179.538 176.870 0.167 0.000 1.074 80 L CA 1.559 56.469 54.840 0.117 0.000 0.760 80 L CB -1.085 41.046 42.059 0.120 0.000 0.889 80 L HN 0.438 nan 8.230 nan 0.000 0.433 81 K N 0.383 120.838 120.400 0.092 0.000 2.293 81 K HA -0.176 4.123 4.320 -0.034 0.000 0.204 81 K C 1.664 178.323 176.600 0.099 0.000 1.045 81 K CA 1.490 57.840 56.287 0.105 0.000 0.933 81 K CB -1.240 31.288 32.500 0.047 0.000 0.736 81 K HN 0.319 nan 8.250 nan 0.000 0.463 82 G N 1.159 109.986 108.800 0.044 0.000 2.866 82 G HA2 -0.179 3.760 3.960 -0.034 0.000 0.207 82 G HA3 -0.179 3.760 3.960 -0.034 0.000 0.207 82 G C 1.688 176.576 174.900 -0.021 0.000 1.402 82 G CA 2.095 47.184 45.100 -0.019 0.000 0.830 82 G HN 0.503 nan 8.290 nan 0.000 0.644 83 A N -0.247 122.520 122.820 -0.090 0.000 1.882 83 A HA -0.110 4.189 4.320 -0.034 0.000 0.220 83 A C 1.849 179.268 177.584 -0.274 0.000 1.253 83 A CA 1.940 53.847 52.037 -0.217 0.000 0.664 83 A CB -0.623 18.187 19.000 -0.317 0.000 0.838 83 A HN 0.479 nan 8.150 nan 0.000 0.460 84 F N -1.595 118.357 119.950 0.003 0.000 2.881 84 F HA 0.452 4.957 4.527 -0.037 0.000 0.343 84 F C 1.715 177.491 175.800 -0.041 0.000 1.233 84 F CA -0.061 57.928 58.000 -0.018 0.000 1.262 84 F CB 0.531 39.504 39.000 -0.046 0.000 0.980 84 F HN 0.305 nan 8.300 nan 0.000 0.506 85 A N 0.245 123.152 122.820 0.145 0.000 1.933 85 A HA -0.269 4.030 4.320 -0.034 0.000 0.218 85 A C 2.279 179.901 177.584 0.063 0.000 1.175 85 A CA 1.944 54.030 52.037 0.082 0.000 0.628 85 A CB -0.607 18.430 19.000 0.062 0.000 0.814 85 A HN 0.670 nan 8.150 nan 0.000 0.444 86 Q N -1.534 118.302 119.800 0.060 0.000 2.207 86 Q HA -0.243 4.077 4.340 -0.034 0.000 0.215 86 Q C 1.473 177.519 176.000 0.077 0.000 1.006 86 Q CA 2.190 58.026 55.803 0.056 0.000 0.903 86 Q CB -0.419 28.338 28.738 0.032 0.000 0.947 86 Q HN 0.427 nan 8.270 nan 0.000 0.414 87 L N -0.199 121.083 121.223 0.098 0.000 2.749 87 L HA 0.231 4.551 4.340 -0.034 0.000 0.242 87 L C 1.017 177.889 176.870 0.004 0.000 1.103 87 L CA 0.813 55.706 54.840 0.089 0.000 0.906 87 L CB 0.576 42.725 42.059 0.150 0.000 1.228 87 L HN 0.312 nan 8.230 nan 0.000 0.517 88 S N -0.241 115.459 115.700 -0.000 0.000 3.811 88 S HA 0.342 4.791 4.470 -0.034 0.000 0.205 88 S C 1.135 175.751 174.600 0.026 0.000 1.445 88 S CA 0.332 58.539 58.200 0.012 0.000 1.097 88 S CB -0.517 62.725 63.200 0.070 0.000 1.350 88 S HN 0.449 nan 8.310 nan 0.000 0.471 89 G N 1.801 110.610 108.800 0.016 0.000 2.639 89 G HA2 0.149 4.089 3.960 -0.034 0.000 0.201 89 G HA3 0.149 4.089 3.960 -0.034 0.000 0.201 89 G C 0.954 175.833 174.900 -0.035 0.000 1.260 89 G CA 0.080 45.175 45.100 -0.008 0.000 0.749 89 G HN 0.490 nan 8.290 nan 0.000 0.611 90 L N -0.045 121.173 121.223 -0.007 0.000 2.162 90 L HA 0.206 4.526 4.340 -0.034 0.000 0.205 90 L C 2.436 179.273 176.870 -0.054 0.000 1.086 90 L CA 1.599 56.441 54.840 0.004 0.000 0.778 90 L CB -0.370 41.752 42.059 0.105 0.000 0.928 90 L HN 0.221 nan 8.230 nan 0.000 0.446 91 H N -1.386 117.603 119.070 -0.134 0.000 2.344 91 H HA -0.076 4.460 4.556 -0.034 0.000 0.307 91 H C 2.288 177.478 175.328 -0.230 0.000 1.057 91 H CA 1.564 57.551 56.048 -0.102 0.000 1.373 91 H CB -0.501 29.267 29.762 0.010 0.000 1.421 91 H HN 0.411 nan 8.280 nan 0.000 0.532 92 C N 0.848 120.009 119.300 -0.232 0.000 3.206 92 C HA -0.160 4.279 4.460 -0.034 0.000 0.294 92 C C 2.416 177.181 174.990 -0.376 0.000 1.244 92 C CA 1.670 60.325 59.018 -0.606 0.000 1.787 92 C CB -0.995 26.329 27.740 -0.692 0.000 2.096 92 C HN 0.640 nan 8.230 nan 0.000 0.449 93 N N 0.273 118.828 118.700 -0.242 0.000 2.069 93 N HA -0.195 4.524 4.740 -0.034 0.000 0.191 93 N C 1.682 176.961 175.510 -0.386 0.000 1.031 93 N CA 2.028 54.960 53.050 -0.197 0.000 0.852 93 N CB -0.133 38.291 38.487 -0.106 0.000 1.018 93 N HN 0.683 nan 8.380 nan 0.000 0.423 94 K N 1.498 121.709 120.400 -0.315 0.000 2.057 94 K HA 0.026 4.326 4.320 -0.034 0.000 0.209 94 K C 1.560 177.913 176.600 -0.411 0.000 1.028 94 K CA 1.124 57.208 56.287 -0.339 0.000 0.950 94 K CB -0.641 31.756 32.500 -0.171 0.000 0.784 94 K HN 0.139 nan 8.250 nan 0.000 0.448 95 L N -1.069 119.933 121.223 -0.369 0.000 2.558 95 L HA 0.383 4.703 4.340 -0.034 0.000 0.225 95 L C -0.709 175.957 176.870 -0.341 0.000 1.128 95 L CA -0.286 54.372 54.840 -0.304 0.000 0.868 95 L CB -1.259 40.615 42.059 -0.310 0.000 1.006 95 L HN 0.394 nan 8.230 nan 0.000 0.454 96 H N -1.657 117.333 119.070 -0.133 0.000 3.609 96 H HA -0.016 4.520 4.556 -0.034 0.000 0.357 96 H C -0.976 174.292 175.328 -0.100 0.000 1.049 96 H CA -0.045 55.931 56.048 -0.120 0.000 1.107 96 H CB -1.961 27.780 29.762 -0.034 0.000 1.488 96 H HN 0.073 nan 8.280 nan 0.000 0.379 97 V N 1.528 121.396 119.914 -0.077 0.000 2.347 97 V HA 0.200 4.299 4.120 -0.034 0.000 0.280 97 V C 0.945 176.993 176.094 -0.077 0.000 1.021 97 V CA -0.898 61.268 62.300 -0.224 0.000 0.847 97 V CB 1.444 32.904 31.823 -0.605 0.000 0.990 97 V HN 0.696 nan 8.190 nan 0.000 0.444 98 N N 7.973 126.648 118.700 -0.042 0.000 2.160 98 N HA -0.037 4.682 4.740 -0.034 0.000 0.283 98 N C -1.243 174.103 175.510 -0.274 0.000 1.363 98 N CA -0.338 52.685 53.050 -0.045 0.000 0.848 98 N CB 0.533 39.002 38.487 -0.030 0.000 1.127 98 N HN 0.438 nan 8.380 nan 0.000 0.493 99 P HA -0.358 nan 4.420 nan 0.000 0.229 99 P C 1.130 178.275 177.300 -0.258 0.000 1.152 99 P CA 1.526 64.520 63.100 -0.177 0.000 0.915 99 P CB 0.294 31.875 31.700 -0.199 0.000 0.784 100 Q N 0.281 119.942 119.800 -0.232 0.000 1.990 100 Q HA -0.187 4.133 4.340 -0.034 0.000 0.200 100 Q C 1.872 177.780 176.000 -0.153 0.000 0.980 100 Q CA 2.354 58.088 55.803 -0.116 0.000 0.832 100 Q CB -0.808 27.892 28.738 -0.062 0.000 0.897 100 Q HN 0.312 nan 8.270 nan 0.000 0.427 101 N N -0.500 118.036 118.700 -0.274 0.000 2.258 101 N HA -0.175 4.544 4.740 -0.034 0.000 0.187 101 N C 1.149 176.559 175.510 -0.167 0.000 1.012 101 N CA 1.342 54.230 53.050 -0.270 0.000 0.870 101 N CB -0.251 38.137 38.487 -0.165 0.000 0.977 101 N HN 0.168 nan 8.380 nan 0.000 0.434 102 F N 0.996 120.928 119.950 -0.030 0.000 2.074 102 F HA 0.049 4.555 4.527 -0.036 0.000 0.293 102 F C 2.125 177.887 175.800 -0.064 0.000 1.116 102 F CA 0.948 58.904 58.000 -0.074 0.000 1.212 102 F CB -0.734 38.216 39.000 -0.083 0.000 0.998 102 F HN -0.057 nan 8.300 nan 0.000 0.471 103 R N -0.236 120.301 120.500 0.061 0.000 2.275 103 R HA 0.046 4.365 4.340 -0.034 0.000 0.199 103 R C 2.176 178.472 176.300 -0.007 0.000 0.989 103 R CA 0.142 56.258 56.100 0.028 0.000 1.016 103 R CB -0.275 30.043 30.300 0.029 0.000 0.918 103 R HN 0.273 nan 8.270 nan 0.000 0.473 104 L N -0.148 121.041 121.223 -0.057 0.000 2.023 104 L HA -0.072 4.247 4.340 -0.034 0.000 0.205 104 L C 2.015 178.830 176.870 -0.091 0.000 1.073 104 L CA 1.437 56.181 54.840 -0.160 0.000 0.745 104 L CB -0.202 41.718 42.059 -0.232 0.000 0.900 104 L HN 0.266 nan 8.230 nan 0.000 0.435 105 L N -1.117 120.087 121.223 -0.031 0.000 2.375 105 L HA 0.075 4.394 4.340 -0.034 0.000 0.215 105 L C 2.199 179.065 176.870 -0.005 0.000 1.108 105 L CA 0.654 55.504 54.840 0.018 0.000 0.830 105 L CB -0.015 42.080 42.059 0.059 0.000 0.959 105 L HN 0.172 nan 8.230 nan 0.000 0.457 106 G N -0.435 108.364 108.800 -0.003 0.000 2.394 106 G HA2 -0.259 3.680 3.960 -0.034 0.000 0.215 106 G HA3 -0.259 3.680 3.960 -0.034 0.000 0.215 106 G C 1.297 176.231 174.900 0.057 0.000 1.165 106 G CA 0.487 45.590 45.100 0.006 0.000 0.784 106 G HN 0.284 nan 8.290 nan 0.000 0.535 107 N N 0.399 119.135 118.700 0.060 0.000 2.106 107 N HA -0.094 4.626 4.740 -0.034 0.000 0.188 107 N C 2.374 177.933 175.510 0.081 0.000 1.029 107 N CA 0.909 54.008 53.050 0.081 0.000 0.848 107 N CB -0.563 37.959 38.487 0.058 0.000 1.007 107 N HN 0.080 nan 8.380 nan 0.000 0.423 108 V N 1.736 121.691 119.914 0.068 0.000 2.370 108 V HA -0.232 3.867 4.120 -0.034 0.000 0.252 108 V C 2.348 178.477 176.094 0.060 0.000 1.068 108 V CA 1.261 63.608 62.300 0.078 0.000 1.061 108 V CB -0.438 31.452 31.823 0.112 0.000 0.656 108 V HN 0.362 nan 8.190 nan 0.000 0.455 109 L N -0.261 120.993 121.223 0.052 0.000 1.960 109 L HA -0.081 4.238 4.340 -0.034 0.000 0.209 109 L C 2.677 179.570 176.870 0.037 0.000 1.090 109 L CA 2.107 56.979 54.840 0.054 0.000 0.759 109 L CB -1.201 40.898 42.059 0.066 0.000 0.892 109 L HN 0.334 nan 8.230 nan 0.000 0.436 110 A N 0.190 123.058 122.820 0.080 0.000 1.941 110 A HA -0.347 3.952 4.320 -0.034 0.000 0.233 110 A C 2.093 179.684 177.584 0.010 0.000 1.649 110 A CA 2.879 55.016 52.037 0.168 0.000 0.726 110 A CB -1.256 17.897 19.000 0.255 0.000 0.843 110 A HN 0.598 nan 8.150 nan 0.000 0.511 111 L N -0.516 120.716 121.223 0.014 0.000 2.130 111 L HA 0.075 4.394 4.340 -0.034 0.000 0.200 111 L C 2.512 179.361 176.870 -0.035 0.000 1.075 111 L CA 2.484 57.331 54.840 0.012 0.000 0.768 111 L CB -0.944 41.144 42.059 0.048 0.000 0.933 111 L HN 0.601 nan 8.230 nan 0.000 0.451 112 V N -1.076 118.819 119.914 -0.033 0.000 2.871 112 V HA -0.034 4.066 4.120 -0.034 0.000 0.256 112 V C 2.059 178.111 176.094 -0.070 0.000 1.082 112 V CA 1.463 63.743 62.300 -0.033 0.000 1.105 112 V CB -0.262 31.554 31.823 -0.010 0.000 0.713 112 V HN 0.215 nan 8.190 nan 0.000 0.473 113 V N 1.292 121.103 119.914 -0.172 0.000 2.283 113 V HA 0.208 4.307 4.120 -0.034 0.000 0.239 113 V C 2.849 178.647 176.094 -0.494 0.000 1.035 113 V CA 1.475 63.547 62.300 -0.381 0.000 1.018 113 V CB -1.511 30.067 31.823 -0.409 0.000 0.658 113 V HN 0.530 nan 8.190 nan 0.000 0.459 114 A N -0.111 122.356 122.820 -0.589 0.000 2.258 114 A HA -0.029 4.271 4.320 -0.034 0.000 0.206 114 A C 2.176 179.718 177.584 -0.071 0.000 1.222 114 A CA 1.234 53.101 52.037 -0.283 0.000 0.822 114 A CB -0.669 18.306 19.000 -0.042 0.000 0.804 114 A HN 0.536 nan 8.150 nan 0.000 0.483 115 R N -0.073 120.399 120.500 -0.048 0.000 2.072 115 R HA -0.048 4.271 4.340 -0.034 0.000 0.214 115 R C 1.792 178.078 176.300 -0.023 0.000 1.168 115 R CA 1.160 57.248 56.100 -0.021 0.000 1.020 115 R CB -0.319 29.967 30.300 -0.023 0.000 0.914 115 R HN 0.448 nan 8.270 nan 0.000 0.449 116 N N 0.382 119.045 118.700 -0.062 0.000 2.063 116 N HA -0.288 4.432 4.740 -0.034 0.000 0.158 116 N C 0.877 176.199 175.510 -0.314 0.000 0.717 116 N CA 2.535 55.492 53.050 -0.156 0.000 0.861 116 N CB -0.767 37.586 38.487 -0.225 0.000 0.936 116 N HN 0.226 nan 8.380 nan 0.000 1.115 117 F N 0.189 120.132 119.950 -0.013 0.000 2.661 117 F HA 0.434 4.944 4.527 -0.028 0.000 0.306 117 F C 1.692 177.554 175.800 0.103 0.000 1.094 117 F CA 0.438 58.491 58.000 0.088 0.000 1.254 117 F CB 0.370 39.474 39.000 0.175 0.000 1.040 117 F HN 0.426 nan 8.300 nan 0.000 0.562 118 G N 0.552 109.481 108.800 0.216 0.000 2.512 118 G HA2 -0.227 3.712 3.960 -0.034 0.000 0.240 118 G HA3 -0.227 3.712 3.960 -0.034 0.000 0.240 118 G C 1.197 176.226 174.900 0.216 0.000 1.246 118 G CA -0.242 44.966 45.100 0.181 0.000 0.919 118 G HN 0.485 nan 8.290 nan 0.000 0.577 119 G N -1.018 107.892 108.800 0.184 0.000 2.394 119 G HA2 0.053 3.993 3.960 -0.034 0.000 0.215 119 G HA3 0.053 3.993 3.960 -0.034 0.000 0.215 119 G C 1.608 176.614 174.900 0.177 0.000 1.165 119 G CA 1.641 46.826 45.100 0.142 0.000 0.784 119 G HN 0.849 nan 8.290 nan 0.000 0.535 120 Q N -0.866 119.086 119.800 0.254 0.000 2.197 120 Q HA -0.153 4.167 4.340 -0.034 0.000 0.211 120 Q C 0.903 177.102 176.000 0.331 0.000 0.993 120 Q CA 0.857 56.866 55.803 0.342 0.000 0.883 120 Q CB -0.222 28.855 28.738 0.564 0.000 0.916 120 Q HN 0.442 nan 8.270 nan 0.000 0.418 121 F N 1.856 121.874 119.950 0.113 0.000 2.727 121 F HA 0.008 4.525 4.527 -0.018 0.000 0.349 121 F C 0.929 176.721 175.800 -0.014 0.000 1.172 121 F CA -0.101 57.898 58.000 -0.002 0.000 1.355 121 F CB -0.849 38.152 39.000 0.003 0.000 1.546 121 F HN -0.038 nan 8.300 nan 0.000 0.596 122 T N -0.638 113.845 114.554 -0.117 0.000 2.623 122 T HA -0.098 4.231 4.350 -0.034 0.000 0.359 122 T C -1.255 173.358 174.700 -0.145 0.000 1.077 122 T CA -0.859 61.172 62.100 -0.116 0.000 1.075 122 T CB 0.337 69.164 68.868 -0.067 0.000 0.999 122 T HN 0.113 nan 8.240 nan 0.000 0.548 123 P HA -0.048 nan 4.420 nan 0.000 0.215 123 P C 1.260 178.494 177.300 -0.110 0.000 1.153 123 P CA 1.267 64.323 63.100 -0.073 0.000 0.853 123 P CB -0.220 31.464 31.700 -0.028 0.000 0.788 124 N N -0.812 117.819 118.700 -0.114 0.000 2.008 124 N HA -0.158 4.561 4.740 -0.034 0.000 0.190 124 N C 1.738 177.116 175.510 -0.220 0.000 1.098 124 N CA 1.347 54.324 53.050 -0.121 0.000 0.894 124 N CB -1.085 37.342 38.487 -0.099 0.000 1.056 124 N HN -0.259 nan 8.380 nan 0.000 0.432 125 V N 0.671 120.408 119.914 -0.295 0.000 2.277 125 V HA -0.325 3.774 4.120 -0.034 0.000 0.253 125 V C 2.469 178.168 176.094 -0.659 0.000 1.067 125 V CA 2.334 64.349 62.300 -0.476 0.000 1.047 125 V CB -0.664 30.920 31.823 -0.398 0.000 0.649 125 V HN 0.543 nan 8.190 nan 0.000 0.447 126 Q N 0.228 119.538 119.800 -0.816 0.000 2.020 126 Q HA -0.011 4.309 4.340 -0.034 0.000 0.198 126 Q C 1.985 177.895 176.000 -0.150 0.000 0.974 126 Q CA 2.736 58.219 55.803 -0.533 0.000 0.829 126 Q CB -0.783 27.808 28.738 -0.245 0.000 0.894 126 Q HN 0.606 nan 8.270 nan 0.000 0.433 127 A N 0.859 123.608 122.820 -0.119 0.000 1.832 127 A HA 0.043 4.343 4.320 -0.034 0.000 0.214 127 A C 1.924 179.448 177.584 -0.099 0.000 1.242 127 A CA 1.588 53.591 52.037 -0.057 0.000 0.603 127 A CB -1.152 17.814 19.000 -0.057 0.000 0.902 127 A HN 0.486 nan 8.150 nan 0.000 0.455 128 L N -1.175 119.951 121.223 -0.162 0.000 2.054 128 L HA -0.292 4.027 4.340 -0.034 0.000 0.240 128 L C 2.181 178.926 176.870 -0.207 0.000 1.107 128 L CA 2.375 57.052 54.840 -0.273 0.000 0.833 128 L CB -2.376 39.520 42.059 -0.272 0.000 0.929 128 L HN 0.291 nan 8.230 nan 0.000 0.447 129 F N -0.098 119.773 119.950 -0.130 0.000 2.184 129 F HA -0.280 4.231 4.527 -0.026 0.000 0.301 129 F C 2.836 178.650 175.800 0.024 0.000 1.076 129 F CA 1.935 59.927 58.000 -0.013 0.000 1.295 129 F CB -0.620 38.461 39.000 0.135 0.000 1.026 129 F HN 0.319 nan 8.300 nan 0.000 0.494 130 Q N 0.901 120.844 119.800 0.239 0.000 2.135 130 Q HA -0.218 4.101 4.340 -0.034 0.000 0.204 130 Q C 1.777 177.818 176.000 0.068 0.000 0.981 130 Q CA 1.779 57.661 55.803 0.131 0.000 0.856 130 Q CB -0.235 28.560 28.738 0.095 0.000 0.902 130 Q HN 0.283 nan 8.270 nan 0.000 0.425 131 K N -1.051 119.360 120.400 0.020 0.000 2.393 131 K HA 0.080 4.379 4.320 -0.034 0.000 0.193 131 K C 1.539 178.130 176.600 -0.015 0.000 1.026 131 K CA 0.522 56.802 56.287 -0.011 0.000 1.064 131 K CB 0.336 32.791 32.500 -0.076 0.000 0.833 131 K HN 0.228 nan 8.250 nan 0.000 0.521 132 V N -0.717 119.206 119.914 0.013 0.000 2.515 132 V HA -0.172 3.928 4.120 -0.034 0.000 0.250 132 V C 1.694 177.822 176.094 0.057 0.000 1.058 132 V CA 1.678 63.957 62.300 -0.035 0.000 1.064 132 V CB -0.338 31.386 31.823 -0.164 0.000 0.675 132 V HN 0.066 nan 8.190 nan 0.000 0.461 133 V N 1.507 121.497 119.914 0.128 0.000 2.317 133 V HA -0.226 3.873 4.120 -0.034 0.000 0.251 133 V C 2.793 178.930 176.094 0.071 0.000 1.065 133 V CA 2.302 64.688 62.300 0.142 0.000 1.049 133 V CB -2.243 29.669 31.823 0.149 0.000 0.651 133 V HN 0.748 nan 8.190 nan 0.000 0.450 134 A N 1.349 124.192 122.820 0.039 0.000 2.099 134 A HA 0.250 4.549 4.320 -0.034 0.000 0.206 134 A C 2.437 180.012 177.584 -0.015 0.000 1.464 134 A CA 1.233 53.274 52.037 0.006 0.000 0.603 134 A CB -1.668 17.332 19.000 0.000 0.000 1.056 134 A HN 0.514 nan 8.150 nan 0.000 0.492 135 G N -1.117 107.666 108.800 -0.028 0.000 2.469 135 G HA2 -0.110 3.829 3.960 -0.034 0.000 0.220 135 G HA3 -0.110 3.829 3.960 -0.034 0.000 0.220 135 G C 1.367 176.242 174.900 -0.041 0.000 1.136 135 G CA 1.499 46.575 45.100 -0.040 0.000 0.759 135 G HN 0.364 nan 8.290 nan 0.000 0.562 136 V N 0.220 120.114 119.914 -0.034 0.000 2.488 136 V HA 0.320 4.420 4.120 -0.034 0.000 0.246 136 V C 1.781 177.763 176.094 -0.187 0.000 1.046 136 V CA 1.560 63.796 62.300 -0.106 0.000 1.053 136 V CB -0.003 31.781 31.823 -0.066 0.000 0.679 136 V HN 0.461 nan 8.190 nan 0.000 0.458 137 A N -0.416 122.354 122.820 -0.083 0.000 3.258 137 A HA 0.537 4.837 4.320 -0.034 0.000 0.318 137 A C 0.420 177.967 177.584 -0.062 0.000 0.990 137 A CA -0.251 51.674 52.037 -0.187 0.000 0.885 137 A CB 0.107 18.988 19.000 -0.198 0.000 1.090 137 A HN 0.314 nan 8.150 nan 0.000 0.479 138 N N 0.450 119.099 118.700 -0.084 0.000 2.782 138 N HA 0.229 4.948 4.740 -0.034 0.000 0.244 138 N C 2.039 177.487 175.510 -0.103 0.000 1.029 138 N CA 1.193 54.190 53.050 -0.090 0.000 0.999 138 N CB -0.126 38.320 38.487 -0.067 0.000 1.634 138 N HN 0.424 nan 8.380 nan 0.000 0.478 139 A N 1.596 124.359 122.820 -0.094 0.000 1.886 139 A HA -0.311 3.989 4.320 -0.034 0.000 0.240 139 A C 2.045 179.584 177.584 -0.075 0.000 1.875 139 A CA 2.295 54.301 52.037 -0.052 0.000 0.760 139 A CB -1.494 17.523 19.000 0.029 0.000 0.849 139 A HN 0.318 nan 8.150 nan 0.000 0.505 140 L N -1.198 119.886 121.223 -0.231 0.000 1.991 140 L HA -0.287 4.032 4.340 -0.034 0.000 0.221 140 L C 2.991 179.793 176.870 -0.114 0.000 1.079 140 L CA 2.197 56.799 54.840 -0.396 0.000 0.778 140 L CB -0.508 41.021 42.059 -0.884 0.000 0.893 140 L HN 0.495 nan 8.230 nan 0.000 0.437 141 A N -2.575 120.157 122.820 -0.147 0.000 2.168 141 A HA -0.094 4.205 4.320 -0.034 0.000 0.215 141 A C 0.414 177.964 177.584 -0.057 0.000 1.152 141 A CA 0.651 52.395 52.037 -0.488 0.000 0.716 141 A CB -0.674 18.075 19.000 -0.419 0.000 0.794 141 A HN 0.371 nan 8.150 nan 0.000 0.465 142 H N -0.420 118.599 119.070 -0.085 0.000 2.724 142 H HA 0.476 5.012 4.556 -0.032 0.000 0.278 142 H C 0.676 176.016 175.328 0.020 0.000 1.159 142 H CA 0.214 56.241 56.048 -0.035 0.000 1.254 142 H CB 0.822 30.570 29.762 -0.024 0.000 1.412 142 H HN 0.621 nan 8.280 nan 0.000 0.488 143 K N 1.793 122.249 120.400 0.094 0.000 2.789 143 K HA -0.145 4.155 4.320 -0.034 0.000 0.247 143 K C 0.768 177.373 176.600 0.008 0.000 2.771 143 K CA -0.173 56.087 56.287 -0.045 0.000 1.498 143 K CB -0.483 32.005 32.500 -0.020 0.000 3.011 143 K HN 0.247 nan 8.250 nan 0.000 0.381 144 Y N 2.613 122.790 120.300 -0.206 0.000 1.807 144 Y HA -0.492 4.038 4.550 -0.033 0.000 0.160 144 Y C 0.595 176.405 175.900 -0.150 0.000 1.054 144 Y CA 3.540 61.556 58.100 -0.140 0.000 0.792 144 Y CB -1.283 37.045 38.460 -0.220 0.000 0.659 144 Y HN 0.668 nan 8.280 nan 0.000 0.624 145 H N 0.000 119.420 119.070 0.584 0.000 2.539 145 H HA 0.000 4.536 4.556 -0.034 0.000 0.296 145 H CA 0.000 56.152 56.048 0.173 0.000 1.023 145 H CB 0.000 29.858 29.762 0.161 0.000 1.292 145 H HN 0.000 nan 8.280 nan 0.000 0.496