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 2znb_1_A DATA FIRST_RESID 21 DATA SEQUENCE SVKISDDISI TQLSDKVYTY VSLAXXXXXX MVPSNGMIVI NNHQAALLDT DATA SEQUENCE PINDAQTETL VNWVADSLHA KVTTFIPNHW HGDCIGGLGY LQKKGVQSYA DATA SEQUENCE NQMTIDLAKE KGLPVPEHGF TDSLTVSLDG MPLQCYYLGG GHATDNIVVW DATA SEQUENCE LPTENILFGG CMLKDNQATS IGNISDADVT AWPKTLDKVK AKFPSARYVV DATA SEQUENCE PGHGDYGGTE LIEHTKQIVN QYIESTSK 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.601 174.600 0.001 0.000 1.055 21 S CA 0.000 58.209 58.200 0.016 0.000 1.107 21 S CB 0.000 63.207 63.200 0.011 0.000 0.593 22 V N 2.503 122.409 119.914 -0.014 0.000 2.383 22 V HA 0.760 4.879 4.120 -0.001 0.000 0.275 22 V C 1.008 177.047 176.094 -0.092 0.000 1.036 22 V CA -0.018 62.265 62.300 -0.028 0.000 0.889 22 V CB 0.531 32.352 31.823 -0.004 0.000 0.985 22 V HN 1.251 nan 8.190 nan 0.000 0.459 23 K N 5.434 125.793 120.400 -0.069 0.000 2.258 23 K HA 0.761 5.080 4.320 -0.001 0.000 0.264 23 K C -0.386 176.133 176.600 -0.135 0.000 1.007 23 K CA 0.038 56.271 56.287 -0.090 0.000 0.941 23 K CB 0.592 nan 32.500 nan 0.000 0.966 23 K HN 0.843 nan 8.250 nan 0.000 0.480 24 I N -2.796 117.671 120.570 -0.171 0.000 3.524 24 I HA 0.496 4.665 4.170 -0.001 0.000 0.312 24 I C -0.128 175.910 176.117 -0.132 0.000 1.203 24 I CA -1.230 59.953 61.300 -0.195 0.000 0.974 24 I CB 1.610 39.351 38.000 -0.432 0.000 1.352 24 I HN 0.421 nan 8.210 nan 0.000 0.475 25 S N 0.718 116.351 115.700 -0.112 0.000 2.592 25 S HA 0.173 4.642 4.470 -0.001 0.000 0.271 25 S C -0.105 174.440 174.600 -0.092 0.000 1.326 25 S CA 0.193 58.346 58.200 -0.079 0.000 1.024 25 S CB 0.231 63.402 63.200 -0.049 0.000 0.921 25 S HN 0.822 nan 8.310 nan 0.000 0.527 26 D N 1.393 121.751 120.400 -0.070 0.000 2.809 26 D HA -0.118 4.522 4.640 -0.001 0.000 0.234 26 D C -0.767 175.498 176.300 -0.058 0.000 1.111 26 D CA 0.618 54.578 54.000 -0.067 0.000 0.726 26 D CB -1.101 39.648 40.800 -0.085 0.000 1.089 26 D HN 0.808 nan 8.370 nan 0.000 0.436 27 D N -1.224 119.147 120.400 -0.048 0.000 2.870 27 D HA -0.220 4.419 4.640 -0.001 0.000 0.228 27 D C 0.468 176.746 176.300 -0.037 0.000 1.147 27 D CA 0.957 54.938 54.000 -0.033 0.000 0.757 27 D CB -1.336 39.454 40.800 -0.016 0.000 1.091 27 D HN 0.556 nan 8.370 nan 0.000 0.429 28 I N 0.215 120.741 120.570 -0.074 0.000 2.474 28 I HA 0.381 4.550 4.170 -0.001 0.000 0.294 28 I C 0.553 176.591 176.117 -0.131 0.000 1.005 28 I CA -0.581 60.662 61.300 -0.096 0.000 1.113 28 I CB 2.045 39.943 38.000 -0.170 0.000 1.289 28 I HN 0.018 nan 8.210 nan 0.000 0.436 29 S N 6.228 121.869 115.700 -0.099 0.000 2.627 29 S HA 0.819 5.288 4.470 -0.001 0.000 0.283 29 S C -0.948 173.582 174.600 -0.117 0.000 1.127 29 S CA -0.753 57.371 58.200 -0.127 0.000 0.863 29 S CB 2.549 65.711 63.200 -0.064 0.000 1.121 29 S HN 0.631 nan 8.310 nan 0.000 0.479 30 I N 0.719 121.200 120.570 -0.149 0.000 2.802 30 I HA 0.631 4.800 4.170 -0.001 0.000 0.298 30 I C -1.531 174.589 176.117 0.004 0.000 1.176 30 I CA -0.275 60.972 61.300 -0.089 0.000 1.025 30 I CB 2.406 40.239 38.000 -0.278 0.000 1.243 30 I HN 0.882 nan 8.210 nan 0.000 0.424 31 T N 5.061 119.638 114.554 0.037 0.000 2.886 31 T HA 0.294 4.643 4.350 -0.001 0.000 0.292 31 T C -1.020 173.622 174.700 -0.097 0.000 1.012 31 T CA -0.399 61.698 62.100 -0.005 0.000 0.982 31 T CB 1.639 70.493 68.868 -0.024 0.000 1.018 31 T HN 0.593 nan 8.240 nan 0.000 0.451 32 Q N 2.921 122.595 119.800 -0.211 0.000 2.303 32 Q HA 0.422 4.762 4.340 -0.001 0.000 0.257 32 Q C 0.063 175.760 176.000 -0.504 0.000 0.941 32 Q CA -0.525 54.912 55.803 -0.609 0.000 0.931 32 Q CB 0.573 28.898 28.738 -0.689 0.000 1.215 32 Q HN 0.695 nan 8.270 nan 0.000 0.437 33 L N 2.164 123.037 121.223 -0.583 0.000 2.463 33 L HA 0.214 4.554 4.340 -0.001 0.000 0.219 33 L C 0.702 177.383 176.870 -0.314 0.000 1.088 33 L CA 0.108 54.575 54.840 -0.621 0.000 0.849 33 L CB 0.188 41.708 42.059 -0.898 0.000 1.012 33 L HN 0.690 nan 8.230 nan 0.000 0.468 34 S N -3.068 112.440 115.700 -0.319 0.000 2.672 34 S HA 0.236 4.705 4.470 -0.001 0.000 0.271 34 S C -0.088 174.377 174.600 -0.226 0.000 1.171 34 S CA -0.669 57.425 58.200 -0.177 0.000 0.817 34 S CB 1.267 64.413 63.200 -0.091 0.000 1.150 34 S HN -0.113 nan 8.310 nan 0.000 0.478 35 D N 0.671 121.007 120.400 -0.108 0.000 2.149 35 D HA -0.000 4.639 4.640 -0.001 0.000 0.198 35 D C 1.313 177.620 176.300 0.013 0.000 0.990 35 D CA 1.516 55.487 54.000 -0.048 0.000 0.839 35 D CB -0.031 40.760 40.800 -0.014 0.000 0.948 35 D HN 0.588 nan 8.370 nan 0.000 0.460 36 K N -0.762 119.635 120.400 -0.005 0.000 2.360 36 K HA 0.189 4.508 4.320 -0.001 0.000 0.196 36 K C -0.304 176.359 176.600 0.105 0.000 1.049 36 K CA 0.034 56.361 56.287 0.066 0.000 1.049 36 K CB 1.970 34.475 32.500 0.009 0.000 0.881 36 K HN -0.082 nan 8.250 nan 0.000 0.542 37 V N 1.690 121.591 119.914 -0.022 0.000 2.540 37 V HA 0.360 4.480 4.120 -0.001 0.000 0.302 37 V C -1.175 174.807 176.094 -0.187 0.000 1.035 37 V CA -0.927 61.358 62.300 -0.025 0.000 0.873 37 V CB 0.887 32.646 31.823 -0.107 0.000 0.992 37 V HN 0.012 nan 8.190 nan 0.000 0.428 38 Y N 1.327 121.576 120.300 -0.084 0.000 2.499 38 Y HA 0.684 5.233 4.550 -0.000 0.000 0.347 38 Y C 0.351 176.172 175.900 -0.132 0.000 0.987 38 Y CA -0.709 57.344 58.100 -0.078 0.000 1.044 38 Y CB 2.432 40.924 38.460 0.053 0.000 1.245 38 Y HN 0.567 nan 8.280 nan 0.000 0.461 39 T N 2.878 117.398 114.554 -0.056 0.000 2.841 39 T HA 0.605 4.955 4.350 -0.001 0.000 0.283 39 T C -1.482 173.191 174.700 -0.045 0.000 1.000 39 T CA -0.497 61.508 62.100 -0.158 0.000 0.977 39 T CB 0.286 68.974 68.868 -0.299 0.000 0.979 39 T HN 0.488 nan 8.240 nan 0.000 0.446 40 Y N 2.184 122.421 120.300 -0.105 0.000 2.549 40 Y HA 0.833 5.383 4.550 -0.001 0.000 0.339 40 Y C -1.419 174.441 175.900 -0.067 0.000 1.053 40 Y CA -1.442 56.600 58.100 -0.097 0.000 1.105 40 Y CB 1.037 39.427 38.460 -0.116 0.000 1.258 40 Y HN 0.297 nan 8.280 nan 0.000 0.478 41 V N 2.685 122.686 119.914 0.144 0.000 2.407 41 V HA 0.411 4.531 4.120 -0.001 0.000 0.291 41 V C -0.568 175.633 176.094 0.179 0.000 1.018 41 V CA -0.611 61.748 62.300 0.098 0.000 0.842 41 V CB 1.125 32.979 31.823 0.051 0.000 0.996 41 V HN 0.864 nan 8.190 nan 0.000 0.426 42 S N 5.684 121.520 115.700 0.227 0.000 2.474 42 S HA 0.689 5.159 4.470 -0.001 0.000 0.321 42 S C -0.557 174.105 174.600 0.104 0.000 1.080 42 S CA -0.484 57.809 58.200 0.156 0.000 1.106 42 S CB 0.438 63.766 63.200 0.213 0.000 0.984 42 S HN 0.580 nan 8.310 nan 0.000 0.464 43 L N 4.351 125.608 121.223 0.057 0.000 2.276 43 L HA 0.732 5.071 4.340 -0.001 0.000 0.286 43 L C 0.400 177.289 176.870 0.033 0.000 1.061 43 L CA -0.253 54.614 54.840 0.045 0.000 0.807 43 L CB 1.123 43.196 42.059 0.024 0.000 1.177 43 L HN 0.744 nan 8.230 nan 0.000 0.429 52 V N 3.300 123.217 119.914 0.004 0.000 2.530 52 V HA 0.682 4.801 4.120 -0.001 0.000 0.282 52 V C -1.973 174.154 176.094 0.055 0.000 1.048 52 V CA -1.270 61.033 62.300 0.005 0.000 0.997 52 V CB 1.666 33.468 31.823 -0.035 0.000 0.987 52 V HN 0.712 nan 8.190 nan 0.000 0.477 53 P HA 0.383 nan 4.420 nan 0.000 0.294 53 P C -0.973 176.504 177.300 0.296 0.000 1.294 53 P CA -0.367 62.815 63.100 0.136 0.000 0.827 53 P CB 1.704 33.464 31.700 0.101 0.000 0.992 54 S N 2.480 118.318 115.700 0.229 0.000 2.568 54 S HA 0.589 5.058 4.470 -0.001 0.000 0.293 54 S C -0.374 174.211 174.600 -0.025 0.000 1.089 54 S CA -0.821 57.465 58.200 0.143 0.000 0.945 54 S CB 1.146 64.460 63.200 0.189 0.000 1.077 54 S HN 0.274 nan 8.310 nan 0.000 0.485 55 N N -0.006 118.585 118.700 -0.182 0.000 2.472 55 N HA 0.878 5.617 4.740 -0.001 0.000 0.289 55 N C -0.017 175.187 175.510 -0.511 0.000 1.156 55 N CA -0.305 52.553 53.050 -0.319 0.000 0.940 55 N CB 1.743 40.140 38.487 -0.150 0.000 1.200 55 N HN 1.065 nan 8.380 nan 0.000 0.511 56 G N -0.543 107.564 108.800 -1.156 0.000 2.608 56 G HA2 0.580 4.540 3.960 -0.001 0.000 0.291 56 G HA3 0.580 4.540 3.960 -0.001 0.000 0.291 56 G C -1.480 172.780 174.900 -1.067 0.000 1.425 56 G CA -0.504 43.894 45.100 -1.171 0.000 0.787 56 G HN 0.245 nan 8.290 nan 0.000 0.484 57 M N -0.088 119.131 119.600 -0.635 0.000 2.644 57 M HA 0.615 5.095 4.480 -0.001 0.000 0.304 57 M C -0.999 175.324 176.300 0.037 0.000 1.215 57 M CA -0.795 54.317 55.300 -0.313 0.000 0.871 57 M CB 1.723 34.082 32.600 -0.401 0.000 1.740 57 M HN 0.383 nan 8.290 nan 0.000 0.464 58 I N 1.660 122.294 120.570 0.107 0.000 2.468 58 I HA 0.460 4.629 4.170 -0.001 0.000 0.284 58 I C -0.912 175.289 176.117 0.140 0.000 1.038 58 I CA -0.716 60.675 61.300 0.150 0.000 1.083 58 I CB 1.943 40.050 38.000 0.177 0.000 1.223 58 I HN 0.265 nan 8.210 nan 0.000 0.443 59 V N 7.337 127.307 119.914 0.093 0.000 2.417 59 V HA 0.532 4.652 4.120 -0.001 0.000 0.291 59 V C -0.039 176.091 176.094 0.060 0.000 1.024 59 V CA -0.447 61.897 62.300 0.072 0.000 0.861 59 V CB 2.009 33.850 31.823 0.031 0.000 0.985 59 V HN 0.473 nan 8.190 nan 0.000 0.436 60 I N 4.195 124.801 120.570 0.060 0.000 2.498 60 I HA 0.525 4.695 4.170 -0.001 0.000 0.290 60 I C -0.720 175.391 176.117 -0.011 0.000 1.032 60 I CA -0.521 60.790 61.300 0.018 0.000 1.073 60 I CB 2.176 40.180 38.000 0.007 0.000 1.251 60 I HN 0.605 nan 8.210 nan 0.000 0.426 61 N N 5.104 123.782 118.700 -0.037 0.000 2.519 61 N HA 0.315 5.055 4.740 -0.001 0.000 0.291 61 N C -0.608 174.851 175.510 -0.084 0.000 1.107 61 N CA -0.287 52.726 53.050 -0.061 0.000 0.904 61 N CB 0.846 39.311 38.487 -0.037 0.000 1.500 61 N HN 0.506 nan 8.380 nan 0.000 0.510 62 N N 3.356 121.957 118.700 -0.165 0.000 2.754 62 N HA -0.201 4.538 4.740 -0.001 0.000 0.248 62 N C -0.882 174.575 175.510 -0.089 0.000 1.093 62 N CA 1.138 54.090 53.050 -0.164 0.000 0.699 62 N CB -1.283 37.183 38.487 -0.034 0.000 1.016 62 N HN 0.803 nan 8.380 nan 0.000 0.552 63 H N -3.131 115.943 119.070 0.007 0.000 2.992 63 H HA -0.184 4.372 4.556 -0.000 0.000 0.266 63 H C -0.026 175.303 175.328 0.001 0.000 1.200 63 H CA 1.468 57.519 56.048 0.005 0.000 1.135 63 H CB -1.552 28.212 29.762 0.003 0.000 1.282 63 H HN 0.603 nan 8.280 nan 0.000 0.351 64 Q N -0.424 119.401 119.800 0.041 0.000 2.377 64 Q HA 0.835 5.174 4.340 -0.001 0.000 0.271 64 Q C -0.451 175.565 176.000 0.028 0.000 1.077 64 Q CA -0.175 55.653 55.803 0.041 0.000 0.820 64 Q CB 3.010 31.773 28.738 0.040 0.000 1.347 64 Q HN 0.388 nan 8.270 nan 0.000 0.444 65 A N 0.892 123.737 122.820 0.041 0.000 2.413 65 A HA 0.910 5.229 4.320 -0.001 0.000 0.307 65 A C -1.419 176.213 177.584 0.079 0.000 1.087 65 A CA -0.586 51.479 52.037 0.047 0.000 0.750 65 A CB 1.570 20.591 19.000 0.035 0.000 1.296 65 A HN 0.689 nan 8.150 nan 0.000 0.423 66 A N 0.782 123.655 122.820 0.088 0.000 2.304 66 A HA 0.668 4.988 4.320 -0.001 0.000 0.323 66 A C -1.030 176.649 177.584 0.157 0.000 1.195 66 A CA -0.415 51.696 52.037 0.124 0.000 0.826 66 A CB 0.742 19.797 19.000 0.090 0.000 1.184 66 A HN 1.478 nan 8.150 nan 0.000 0.496 67 L N 3.551 124.921 121.223 0.244 0.000 2.298 67 L HA 0.542 4.881 4.340 -0.001 0.000 0.284 67 L C -1.005 176.088 176.870 0.372 0.000 1.013 67 L CA -0.235 54.792 54.840 0.312 0.000 0.824 67 L CB 0.922 43.184 42.059 0.337 0.000 1.221 67 L HN 0.589 nan 8.230 nan 0.000 0.418 68 L N 5.474 126.836 121.223 0.231 0.000 2.272 68 L HA 0.488 4.827 4.340 -0.001 0.000 0.284 68 L C -0.831 176.202 176.870 0.271 0.000 1.045 68 L CA -0.724 54.221 54.840 0.175 0.000 0.842 68 L CB 0.348 42.452 42.059 0.075 0.000 1.224 68 L HN 0.637 nan 8.230 nan 0.000 0.430 69 D N 0.379 121.034 120.400 0.425 0.000 10.730 69 D HA -0.118 4.521 4.640 -0.001 0.000 0.336 69 D C -0.115 176.562 176.300 0.627 0.000 3.136 69 D CA 0.958 55.276 54.000 0.530 0.000 2.711 69 D CB 0.244 41.276 40.800 0.387 0.000 1.218 69 D HN 0.724 nan 8.370 nan 0.000 0.943 70 T N -1.676 113.167 114.554 0.482 0.000 2.950 70 T HA 0.819 5.169 4.350 -0.001 0.000 0.288 70 T C -2.624 172.215 174.700 0.232 0.000 1.035 70 T CA -1.781 60.464 62.100 0.241 0.000 1.028 70 T CB 2.311 71.180 68.868 0.002 0.000 1.109 70 T HN 0.019 nan 8.240 nan 0.000 0.514 71 P HA 0.244 nan 4.420 nan 0.000 0.280 71 P C 0.822 178.172 177.300 0.084 0.000 1.278 71 P CA -0.501 62.670 63.100 0.119 0.000 0.787 71 P CB 0.344 32.036 31.700 -0.013 0.000 1.163 72 I N -0.568 120.044 120.570 0.070 0.000 3.176 72 I HA -0.099 4.071 4.170 -0.001 0.000 0.275 72 I C 0.382 176.517 176.117 0.031 0.000 1.298 72 I CA 1.071 62.406 61.300 0.058 0.000 1.445 72 I CB -0.481 37.553 38.000 0.056 0.000 1.075 72 I HN 0.396 nan 8.210 nan 0.000 0.482 73 N N -3.149 115.553 118.700 0.003 0.000 2.927 73 N HA 0.142 4.882 4.740 -0.001 0.000 0.248 73 N C 0.009 175.485 175.510 -0.056 0.000 1.443 73 N CA -0.632 52.409 53.050 -0.014 0.000 0.870 73 N CB 0.282 38.760 38.487 -0.015 0.000 1.444 73 N HN -0.307 nan 8.380 nan 0.000 0.519 74 D N 0.065 120.429 120.400 -0.061 0.000 2.123 74 D HA -0.109 4.531 4.640 -0.001 0.000 0.196 74 D C 1.755 177.868 176.300 -0.311 0.000 0.992 74 D CA 2.281 56.202 54.000 -0.131 0.000 0.833 74 D CB -0.608 40.166 40.800 -0.043 0.000 0.954 74 D HN 0.679 nan 8.370 nan 0.000 0.455 75 A N 0.939 123.632 122.820 -0.212 0.000 1.865 75 A HA -0.250 4.070 4.320 -0.001 0.000 0.217 75 A C 2.125 179.577 177.584 -0.221 0.000 1.191 75 A CA 1.637 53.543 52.037 -0.218 0.000 0.623 75 A CB -0.728 18.198 19.000 -0.124 0.000 0.826 75 A HN 0.229 nan 8.150 nan 0.000 0.444 76 Q N -0.990 118.714 119.800 -0.161 0.000 2.170 76 Q HA -0.132 4.207 4.340 -0.001 0.000 0.203 76 Q C 2.144 178.024 176.000 -0.200 0.000 0.976 76 Q CA 1.828 57.540 55.803 -0.151 0.000 0.858 76 Q CB -0.416 28.262 28.738 -0.099 0.000 0.907 76 Q HN 0.707 nan 8.270 nan 0.000 0.433 77 T N 0.889 115.309 114.554 -0.224 0.000 2.777 77 T HA -0.172 4.178 4.350 -0.001 0.000 0.266 77 T C 1.675 176.184 174.700 -0.318 0.000 1.040 77 T CA 1.334 63.300 62.100 -0.223 0.000 1.141 77 T CB -0.132 68.656 68.868 -0.133 0.000 0.868 77 T HN 0.401 nan 8.240 nan 0.000 0.444 78 E N 0.689 120.507 120.200 -0.638 0.000 2.051 78 E HA -0.177 4.173 4.350 -0.001 0.000 0.192 78 E C 2.080 178.539 176.600 -0.235 0.000 0.991 78 E CA 1.542 57.514 56.400 -0.713 0.000 0.799 78 E CB -0.151 29.044 29.700 -0.841 0.000 0.748 78 E HN 0.379 nan 8.360 nan 0.000 0.449 79 T N 1.642 116.080 114.554 -0.195 0.000 2.720 79 T HA -0.191 4.158 4.350 -0.001 0.000 0.268 79 T C 1.802 176.477 174.700 -0.041 0.000 1.037 79 T CA 1.309 63.352 62.100 -0.095 0.000 1.144 79 T CB -0.313 68.489 68.868 -0.110 0.000 0.864 79 T HN 0.132 nan 8.240 nan 0.000 0.444 80 L N 1.213 122.374 121.223 -0.104 0.000 1.994 80 L HA -0.015 4.325 4.340 -0.001 0.000 0.208 80 L C 2.488 179.389 176.870 0.052 0.000 1.071 80 L CA 1.487 56.278 54.840 -0.083 0.000 0.745 80 L CB -0.771 41.127 42.059 -0.269 0.000 0.892 80 L HN 0.066 nan 8.230 nan 0.000 0.431 81 V N 0.535 120.467 119.914 0.030 0.000 2.469 81 V HA -0.294 3.826 4.120 -0.001 0.000 0.251 81 V C 2.336 178.478 176.094 0.080 0.000 1.064 81 V CA 1.853 64.207 62.300 0.088 0.000 1.066 81 V CB -0.949 30.987 31.823 0.189 0.000 0.667 81 V HN 0.537 nan 8.190 nan 0.000 0.461 82 N N -1.202 117.544 118.700 0.076 0.000 2.171 82 N HA -0.174 4.565 4.740 -0.001 0.000 0.184 82 N C 1.441 176.982 175.510 0.052 0.000 1.021 82 N CA 1.507 54.591 53.050 0.056 0.000 0.854 82 N CB -0.425 38.089 38.487 0.045 0.000 0.994 82 N HN 0.740 nan 8.380 nan 0.000 0.426 83 W N 1.695 122.942 121.300 -0.088 0.000 2.402 83 W HA -0.035 4.625 4.660 -0.001 0.000 0.286 83 W C 1.658 178.095 176.519 -0.137 0.000 1.221 83 W CA 0.625 57.905 57.345 -0.108 0.000 1.257 83 W CB -0.148 29.243 29.460 -0.115 0.000 1.120 83 W HN -0.246 nan 8.180 nan 0.000 0.551 84 V N 1.388 121.254 119.914 -0.080 0.000 2.407 84 V HA -0.283 3.837 4.120 -0.001 0.000 0.248 84 V C 2.451 178.323 176.094 -0.370 0.000 1.055 84 V CA 2.036 64.140 62.300 -0.326 0.000 1.049 84 V CB -1.493 30.303 31.823 -0.046 0.000 0.662 84 V HN 0.334 nan 8.190 nan 0.000 0.455 85 A N 0.025 122.718 122.820 -0.211 0.000 1.832 85 A HA -0.161 4.158 4.320 -0.001 0.000 0.214 85 A C 2.001 179.457 177.584 -0.214 0.000 1.204 85 A CA 1.669 53.618 52.037 -0.147 0.000 0.606 85 A CB -0.699 18.266 19.000 -0.058 0.000 0.849 85 A HN 0.503 nan 8.150 nan 0.000 0.445 86 D N 0.294 120.557 120.400 -0.228 0.000 2.108 86 D HA -0.112 4.527 4.640 -0.001 0.000 0.190 86 D C 2.273 178.299 176.300 -0.457 0.000 0.995 86 D CA 2.068 55.928 54.000 -0.234 0.000 0.834 86 D CB -0.615 40.085 40.800 -0.166 0.000 0.967 86 D HN 0.379 nan 8.370 nan 0.000 0.446 87 S N -0.413 114.835 115.700 -0.755 0.000 2.425 87 S HA 0.116 4.586 4.470 -0.001 0.000 0.225 87 S C 2.007 175.957 174.600 -1.082 0.000 1.024 87 S CA 0.192 57.832 58.200 -0.934 0.000 0.951 87 S CB 0.230 62.729 63.200 -1.168 0.000 0.796 87 S HN 0.181 nan 8.310 nan 0.000 0.498 88 L N 0.615 121.186 121.223 -1.088 0.000 2.585 88 L HA 0.211 4.551 4.340 -0.001 0.000 0.226 88 L C -0.056 176.554 176.870 -0.434 0.000 1.113 88 L CA 0.155 54.529 54.840 -0.777 0.000 0.876 88 L CB -0.270 41.315 42.059 -0.790 0.000 1.072 88 L HN 0.360 nan 8.230 nan 0.000 0.468 89 H N -1.021 117.919 119.070 -0.217 0.000 2.861 89 H HA -0.142 4.413 4.556 -0.001 0.000 0.289 89 H C 0.295 175.631 175.328 0.013 0.000 1.176 89 H CA 0.674 56.669 56.048 -0.089 0.000 1.146 89 H CB -1.694 28.049 29.762 -0.032 0.000 1.330 89 H HN 0.427 nan 8.280 nan 0.000 0.379 90 A N 0.675 123.502 122.820 0.012 0.000 2.355 90 A HA 0.544 4.864 4.320 -0.001 0.000 0.317 90 A C 0.247 177.836 177.584 0.008 0.000 1.094 90 A CA -0.801 51.261 52.037 0.043 0.000 0.764 90 A CB 1.835 20.826 19.000 -0.014 0.000 1.230 90 A HN 0.228 nan 8.150 nan 0.000 0.448 91 K N 2.703 123.125 120.400 0.037 0.000 2.248 91 K HA 0.455 4.774 4.320 -0.001 0.000 0.281 91 K C -0.894 175.726 176.600 0.034 0.000 1.054 91 K CA -0.388 55.915 56.287 0.026 0.000 0.903 91 K CB 0.815 33.332 32.500 0.029 0.000 1.077 91 K HN 0.446 nan 8.250 nan 0.000 0.474 92 V N 4.991 124.925 119.914 0.034 0.000 2.421 92 V HA -0.019 4.101 4.120 -0.001 0.000 0.271 92 V C 1.328 177.457 176.094 0.058 0.000 1.031 92 V CA 0.511 62.844 62.300 0.056 0.000 1.032 92 V CB 0.540 32.402 31.823 0.065 0.000 1.009 92 V HN 1.046 nan 8.190 nan 0.000 0.477 93 T N 0.055 114.658 114.554 0.081 0.000 2.975 93 T HA 0.179 4.529 4.350 -0.001 0.000 0.257 93 T C 0.575 175.357 174.700 0.137 0.000 1.003 93 T CA 0.035 62.187 62.100 0.087 0.000 0.932 93 T CB 0.446 69.361 68.868 0.078 0.000 1.087 93 T HN 0.552 nan 8.240 nan 0.000 0.512 94 T N 1.802 116.462 114.554 0.175 0.000 2.900 94 T HA 0.678 5.027 4.350 -0.001 0.000 0.295 94 T C -2.103 172.797 174.700 0.334 0.000 1.044 94 T CA -0.568 61.686 62.100 0.256 0.000 0.995 94 T CB 2.190 71.192 68.868 0.224 0.000 1.072 94 T HN 0.236 nan 8.240 nan 0.000 0.473 95 F N 2.573 122.636 119.950 0.188 0.000 2.574 95 F HA 0.757 5.284 4.527 -0.000 0.000 0.313 95 F C -2.072 173.865 175.800 0.228 0.000 1.130 95 F CA -1.368 56.734 58.000 0.170 0.000 0.936 95 F CB 1.030 40.099 39.000 0.115 0.000 1.219 95 F HN 0.481 nan 8.300 nan 0.000 0.445 96 I N 7.995 128.194 120.570 -0.618 0.000 2.478 96 I HA 0.415 4.585 4.170 -0.001 0.000 0.287 96 I C -2.610 173.037 176.117 -0.783 0.000 1.042 96 I CA -1.830 59.165 61.300 -0.509 0.000 1.067 96 I CB 2.546 40.509 38.000 -0.062 0.000 1.233 96 I HN 0.353 nan 8.210 nan 0.000 0.431 97 P HA 0.194 nan 4.420 nan 0.000 0.287 97 P C -0.370 176.889 177.300 -0.067 0.000 1.270 97 P CA -0.534 62.392 63.100 -0.290 0.000 0.844 97 P CB 1.888 33.537 31.700 -0.084 0.000 1.068 98 N N 0.833 119.518 118.700 -0.025 0.000 2.300 98 N HA -0.082 4.657 4.740 -0.001 0.000 0.179 98 N C 0.405 175.992 175.510 0.129 0.000 1.016 98 N CA 0.979 54.038 53.050 0.015 0.000 0.876 98 N CB 0.233 38.693 38.487 -0.046 0.000 0.979 98 N HN 0.652 nan 8.380 nan 0.000 0.432 99 H N -3.387 115.661 119.070 -0.036 0.000 2.865 99 H HA -0.003 4.553 4.556 -0.001 0.000 0.265 99 H C 0.135 175.458 175.328 -0.008 0.000 1.477 99 H CA -0.634 55.375 56.048 -0.064 0.000 1.157 99 H CB -0.737 28.909 29.762 -0.194 0.000 1.858 99 H HN 0.112 nan 8.280 nan 0.000 0.594 100 W N 0.930 122.199 121.300 -0.051 0.000 3.047 100 W HA 0.205 4.864 4.660 -0.001 0.000 0.250 100 W C -0.498 176.050 176.519 0.047 0.000 1.314 100 W CA -0.090 57.237 57.345 -0.030 0.000 1.540 100 W CB -1.012 28.445 29.460 -0.006 0.000 1.127 100 W HN 0.404 nan 8.180 nan 0.000 0.679 101 H N 0.047 118.814 119.070 -0.506 0.000 2.836 101 H HA 0.098 4.654 4.556 -0.001 0.000 0.368 101 H C 1.888 177.137 175.328 -0.132 0.000 1.164 101 H CA 0.245 56.050 56.048 -0.405 0.000 1.425 101 H CB 1.015 30.583 29.762 -0.323 0.000 1.414 101 H HN 0.034 nan 8.280 nan 0.000 0.614 102 G N 0.833 109.690 108.800 0.095 0.000 2.448 102 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.219 102 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.219 102 G C 0.924 175.876 174.900 0.087 0.000 1.127 102 G CA 0.896 46.051 45.100 0.091 0.000 0.766 102 G HN 0.821 nan 8.290 nan 0.000 0.552 103 D N -0.570 119.881 120.400 0.086 0.000 2.324 103 D HA 0.078 4.718 4.640 -0.001 0.000 0.235 103 D C 1.476 177.828 176.300 0.086 0.000 1.095 103 D CA -0.019 54.044 54.000 0.106 0.000 0.871 103 D CB -0.453 40.440 40.800 0.155 0.000 0.906 103 D HN 0.315 nan 8.370 nan 0.000 0.522 104 C N -0.234 119.099 119.300 0.055 0.000 2.709 104 C HA 0.278 4.738 4.460 -0.001 0.000 0.504 104 C C 1.915 177.066 174.990 0.267 0.000 1.338 104 C CA -0.300 58.772 59.018 0.090 0.000 2.606 104 C CB -0.026 27.613 27.740 -0.170 0.000 3.196 104 C HN 0.477 nan 8.230 nan 0.000 0.538 105 I N -0.272 120.415 120.570 0.196 0.000 4.009 105 I HA 0.416 4.585 4.170 -0.001 0.000 0.331 105 I C 1.635 177.825 176.117 0.122 0.000 1.462 105 I CA 0.625 62.064 61.300 0.232 0.000 1.117 105 I CB -0.570 37.584 38.000 0.257 0.000 1.091 105 I HN 0.162 nan 8.210 nan 0.000 0.410 106 G N 1.868 110.729 108.800 0.103 0.000 2.475 106 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.220 106 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.220 106 G C 1.330 176.249 174.900 0.032 0.000 1.125 106 G CA 0.954 46.095 45.100 0.069 0.000 0.755 106 G HN 0.577 nan 8.290 nan 0.000 0.565 107 G N -0.308 108.490 108.800 -0.003 0.000 3.337 107 G HA2 0.274 4.233 3.960 -0.001 0.000 0.246 107 G HA3 0.274 4.233 3.960 -0.001 0.000 0.246 107 G C 1.298 176.160 174.900 -0.064 0.000 1.131 107 G CA 0.104 45.191 45.100 -0.022 0.000 0.773 107 G HN 0.279 nan 8.290 nan 0.000 0.544 108 L N 1.700 122.852 121.223 -0.119 0.000 2.042 108 L HA 0.058 4.397 4.340 -0.001 0.000 0.210 108 L C 2.627 179.448 176.870 -0.083 0.000 1.076 108 L CA 2.386 57.114 54.840 -0.185 0.000 0.749 108 L CB -0.884 41.144 42.059 -0.051 0.000 0.893 108 L HN 0.175 nan 8.230 nan 0.000 0.432 109 G N -1.342 107.451 108.800 -0.011 0.000 2.553 109 G HA2 -0.443 3.517 3.960 -0.001 0.000 0.218 109 G HA3 -0.443 3.517 3.960 -0.001 0.000 0.218 109 G C 1.628 176.531 174.900 0.005 0.000 1.195 109 G CA 1.255 46.358 45.100 0.006 0.000 0.779 109 G HN 0.579 nan 8.290 nan 0.000 0.577 110 Y N 1.274 121.529 120.300 -0.074 0.000 2.165 110 Y HA -0.088 4.462 4.550 -0.001 0.000 0.286 110 Y C 2.572 178.420 175.900 -0.086 0.000 1.155 110 Y CA 1.571 59.628 58.100 -0.072 0.000 1.164 110 Y CB -0.273 38.144 38.460 -0.072 0.000 0.978 110 Y HN 0.143 nan 8.280 nan 0.000 0.513 111 L N 0.076 121.141 121.223 -0.263 0.000 2.017 111 L HA -0.278 4.062 4.340 -0.001 0.000 0.208 111 L C 2.595 179.303 176.870 -0.270 0.000 1.073 111 L CA 1.786 56.431 54.840 -0.325 0.000 0.745 111 L CB -0.725 41.165 42.059 -0.281 0.000 0.894 111 L HN 0.332 nan 8.230 nan 0.000 0.432 112 Q N 0.035 119.723 119.800 -0.187 0.000 2.124 112 Q HA -0.228 4.111 4.340 -0.001 0.000 0.202 112 Q C 2.172 178.078 176.000 -0.156 0.000 0.977 112 Q CA 1.370 57.093 55.803 -0.132 0.000 0.850 112 Q CB -0.070 28.616 28.738 -0.086 0.000 0.901 112 Q HN 0.492 nan 8.270 nan 0.000 0.429 113 K N 0.315 120.591 120.400 -0.206 0.000 2.148 113 K HA -0.063 4.256 4.320 -0.001 0.000 0.204 113 K C 1.842 178.295 176.600 -0.245 0.000 1.050 113 K CA 0.594 56.764 56.287 -0.194 0.000 0.942 113 K CB 0.158 32.560 32.500 -0.164 0.000 0.724 113 K HN -0.072 nan 8.250 nan 0.000 0.446 114 K N -0.238 119.932 120.400 -0.382 0.000 2.439 114 K HA -0.015 4.305 4.320 -0.001 0.000 0.197 114 K C 0.941 177.440 176.600 -0.169 0.000 1.041 114 K CA 0.880 56.982 56.287 -0.308 0.000 0.970 114 K CB 0.265 32.531 32.500 -0.389 0.000 0.773 114 K HN 0.419 nan 8.250 nan 0.000 0.479 115 G N 1.092 109.804 108.800 -0.147 0.000 2.149 115 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.235 115 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.235 115 G C 0.079 174.945 174.900 -0.058 0.000 1.018 115 G CA 0.153 45.202 45.100 -0.085 0.000 0.728 115 G HN 0.095 nan 8.290 nan 0.000 0.508 116 V N 0.540 120.412 119.914 -0.069 0.000 2.637 116 V HA 0.359 4.478 4.120 -0.001 0.000 0.296 116 V C 0.968 177.071 176.094 0.016 0.000 1.046 116 V CA 0.317 62.611 62.300 -0.009 0.000 1.066 116 V CB 1.647 33.465 31.823 -0.009 0.000 0.968 116 V HN 0.613 nan 8.190 nan 0.000 0.483 117 Q N 3.305 123.142 119.800 0.061 0.000 2.299 117 Q HA 0.512 4.852 4.340 -0.001 0.000 0.246 117 Q C -0.227 175.799 176.000 0.044 0.000 0.935 117 Q CA -0.149 55.673 55.803 0.032 0.000 0.887 117 Q CB 1.235 30.046 28.738 0.122 0.000 1.223 117 Q HN 0.990 nan 8.270 nan 0.000 0.439 118 S N 2.036 117.643 115.700 -0.156 0.000 2.564 118 S HA 0.678 5.147 4.470 -0.001 0.000 0.274 118 S C -1.580 172.786 174.600 -0.390 0.000 1.124 118 S CA -0.771 57.399 58.200 -0.050 0.000 0.869 118 S CB 0.886 64.210 63.200 0.206 0.000 1.105 118 S HN 0.530 nan 8.310 nan 0.000 0.472 119 Y N -0.204 120.182 120.300 0.144 0.000 2.457 119 Y HA 0.823 5.373 4.550 -0.000 0.000 0.343 119 Y C 0.147 176.136 175.900 0.149 0.000 0.994 119 Y CA -0.580 57.637 58.100 0.194 0.000 1.031 119 Y CB 2.323 40.901 38.460 0.196 0.000 1.246 119 Y HN 1.226 nan 8.280 nan 0.000 0.449 120 A N 1.917 124.917 122.820 0.301 0.000 2.609 120 A HA 0.504 4.824 4.320 -0.001 0.000 0.291 120 A C -1.375 176.087 177.584 -0.202 0.000 1.096 120 A CA -1.024 51.084 52.037 0.118 0.000 0.684 120 A CB 1.326 20.340 19.000 0.023 0.000 1.282 120 A HN 0.674 nan 8.150 nan 0.000 0.412 121 N N 0.390 118.809 118.700 -0.468 0.000 2.412 121 N HA -0.028 4.712 4.740 -0.001 0.000 0.258 121 N C 0.916 176.150 175.510 -0.461 0.000 1.236 121 N CA 0.448 52.975 53.050 -0.872 0.000 0.882 121 N CB 1.226 39.367 38.487 -0.577 0.000 1.066 121 N HN 0.707 nan 8.380 nan 0.000 0.465 122 Q N 4.090 123.638 119.800 -0.420 0.000 2.173 122 Q HA -0.188 4.152 4.340 -0.001 0.000 0.208 122 Q C 1.648 177.524 176.000 -0.206 0.000 0.989 122 Q CA 2.089 57.760 55.803 -0.220 0.000 0.872 122 Q CB -0.158 28.482 28.738 -0.164 0.000 0.909 122 Q HN 0.851 nan 8.270 nan 0.000 0.420 123 M N -1.102 118.332 119.600 -0.276 0.000 2.149 123 M HA -0.177 4.302 4.480 -0.001 0.000 0.261 123 M C 1.925 178.126 176.300 -0.165 0.000 1.064 123 M CA 1.947 57.105 55.300 -0.236 0.000 1.102 123 M CB -0.306 32.095 32.600 -0.331 0.000 1.369 123 M HN 0.183 nan 8.290 nan 0.000 0.408 124 T N 0.827 115.298 114.554 -0.137 0.000 2.777 124 T HA -0.070 4.279 4.350 -0.001 0.000 0.266 124 T C 1.734 176.415 174.700 -0.032 0.000 1.040 124 T CA 1.193 63.283 62.100 -0.015 0.000 1.141 124 T CB -0.296 68.579 68.868 0.012 0.000 0.868 124 T HN 0.315 nan 8.240 nan 0.000 0.444 125 I N 1.394 121.924 120.570 -0.066 0.000 2.179 125 I HA -0.192 3.978 4.170 -0.001 0.000 0.242 125 I C 2.315 178.386 176.117 -0.077 0.000 1.088 125 I CA 1.261 62.529 61.300 -0.054 0.000 1.357 125 I CB -0.360 37.604 38.000 -0.059 0.000 1.051 125 I HN 0.153 nan 8.210 nan 0.000 0.409 126 D N 0.849 121.186 120.400 -0.104 0.000 2.097 126 D HA -0.141 4.498 4.640 -0.001 0.000 0.195 126 D C 2.345 178.547 176.300 -0.165 0.000 0.989 126 D CA 1.260 55.189 54.000 -0.118 0.000 0.827 126 D CB -0.388 40.341 40.800 -0.119 0.000 0.966 126 D HN 0.287 nan 8.370 nan 0.000 0.456 127 L N 0.667 121.751 121.223 -0.231 0.000 2.083 127 L HA -0.149 4.191 4.340 -0.001 0.000 0.209 127 L C 2.512 179.172 176.870 -0.350 0.000 1.083 127 L CA 1.101 55.696 54.840 -0.409 0.000 0.752 127 L CB -0.385 41.264 42.059 -0.682 0.000 0.899 127 L HN -0.013 nan 8.230 nan 0.000 0.433 128 A N -0.122 122.595 122.820 -0.173 0.000 1.898 128 A HA -0.208 4.112 4.320 -0.001 0.000 0.216 128 A C 2.322 179.864 177.584 -0.069 0.000 1.181 128 A CA 1.586 53.586 52.037 -0.063 0.000 0.620 128 A CB -0.289 18.728 19.000 0.027 0.000 0.819 128 A HN 0.249 nan 8.150 nan 0.000 0.442 129 K N -0.062 120.292 120.400 -0.078 0.000 1.973 129 K HA -0.214 4.105 4.320 -0.001 0.000 0.212 129 K C 2.079 178.631 176.600 -0.079 0.000 1.047 129 K CA 1.851 58.099 56.287 -0.065 0.000 0.937 129 K CB -0.270 32.191 32.500 -0.065 0.000 0.721 129 K HN 0.771 nan 8.250 nan 0.000 0.440 130 E N 1.004 121.137 120.200 -0.111 0.000 2.233 130 E HA -0.260 4.090 4.350 -0.001 0.000 0.199 130 E C 1.040 177.571 176.600 -0.116 0.000 1.004 130 E CA 1.596 57.926 56.400 -0.116 0.000 0.819 130 E CB -0.076 29.537 29.700 -0.144 0.000 0.738 130 E HN 0.200 nan 8.360 nan 0.000 0.478 131 K N -0.201 120.117 120.400 -0.136 0.000 2.404 131 K HA 0.148 4.468 4.320 -0.001 0.000 0.194 131 K C 0.848 177.426 176.600 -0.037 0.000 1.023 131 K CA 0.354 56.580 56.287 -0.103 0.000 1.094 131 K CB 0.607 33.016 32.500 -0.151 0.000 0.841 131 K HN 0.330 nan 8.250 nan 0.000 0.523 132 G N 1.995 110.774 108.800 -0.034 0.000 2.198 132 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.260 132 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.260 132 G C -0.066 174.840 174.900 0.010 0.000 1.025 132 G CA 0.125 45.218 45.100 -0.012 0.000 0.769 132 G HN 0.167 nan 8.290 nan 0.000 0.507 133 L N 0.752 121.987 121.223 0.020 0.000 2.375 133 L HA 0.496 4.836 4.340 -0.001 0.000 0.268 133 L C -1.387 175.512 176.870 0.049 0.000 1.058 133 L CA -2.501 52.374 54.840 0.058 0.000 0.803 133 L CB 1.013 43.138 42.059 0.109 0.000 1.212 133 L HN -0.084 nan 8.230 nan 0.000 0.451 134 P HA -0.013 nan 4.420 nan 0.000 0.262 134 P C -0.848 176.485 177.300 0.054 0.000 1.182 134 P CA 0.015 63.141 63.100 0.043 0.000 0.761 134 P CB 0.397 32.122 31.700 0.041 0.000 0.795 135 V N 5.994 125.923 119.914 0.025 0.000 2.383 135 V HA 0.253 4.372 4.120 -0.001 0.000 0.275 135 V C -1.949 174.154 176.094 0.015 0.000 1.036 135 V CA -2.068 60.242 62.300 0.017 0.000 0.889 135 V CB 0.807 32.621 31.823 -0.015 0.000 0.985 135 V HN 0.478 nan 8.190 nan 0.000 0.459 136 P HA 0.129 nan 4.420 nan 0.000 0.269 136 P C 0.821 178.076 177.300 -0.075 0.000 1.215 136 P CA -0.089 63.032 63.100 0.034 0.000 0.780 136 P CB 1.133 32.874 31.700 0.068 0.000 0.898 137 E N 1.145 121.232 120.200 -0.189 0.000 2.016 137 E HA -0.127 4.222 4.350 -0.001 0.000 0.190 137 E C 0.098 176.431 176.600 -0.445 0.000 0.985 137 E CA 0.956 57.117 56.400 -0.400 0.000 0.802 137 E CB 0.066 29.381 29.700 -0.641 0.000 0.762 137 E HN 0.542 nan 8.360 nan 0.000 0.448 138 H N -1.185 117.795 119.070 -0.150 0.000 2.457 138 H HA 0.470 5.026 4.556 -0.001 0.000 0.335 138 H C -0.249 175.122 175.328 0.072 0.000 1.115 138 H CA -0.287 55.734 56.048 -0.045 0.000 1.219 138 H CB 1.625 31.347 29.762 -0.067 0.000 1.471 138 H HN 0.187 nan 8.280 nan 0.000 0.491 139 G N 2.229 111.148 108.800 0.197 0.000 2.461 139 G HA2 0.496 4.456 3.960 -0.001 0.000 0.323 139 G HA3 0.496 4.456 3.960 -0.001 0.000 0.323 139 G C -1.022 173.993 174.900 0.192 0.000 1.229 139 G CA -0.623 44.551 45.100 0.122 0.000 0.941 139 G HN 0.469 nan 8.290 nan 0.000 0.477 140 F N -0.047 119.951 119.950 0.079 0.000 2.598 140 F HA 0.764 5.291 4.527 -0.000 0.000 0.327 140 F C 0.905 176.729 175.800 0.040 0.000 1.057 140 F CA -0.633 57.404 58.000 0.062 0.000 0.957 140 F CB 1.988 41.025 39.000 0.062 0.000 1.278 140 F HN 0.450 nan 8.300 nan 0.000 0.484 141 T N -3.768 110.910 114.554 0.207 0.000 2.969 141 T HA 0.194 4.544 4.350 -0.001 0.000 0.250 141 T C 0.306 175.158 174.700 0.253 0.000 1.021 141 T CA 0.961 63.108 62.100 0.078 0.000 1.003 141 T CB -0.008 68.900 68.868 0.066 0.000 1.040 141 T HN 0.715 nan 8.240 nan 0.000 0.492 142 D N 1.838 122.486 120.400 0.414 0.000 3.195 142 D HA 0.246 4.885 4.640 -0.001 0.000 0.245 142 D C 0.248 176.801 176.300 0.423 0.000 1.462 142 D CA 0.713 54.939 54.000 0.376 0.000 1.259 142 D CB 1.061 41.999 40.800 0.229 0.000 1.199 142 D HN 0.452 nan 8.370 nan 0.000 0.345 143 S N -0.214 115.610 115.700 0.206 0.000 2.595 143 S HA 0.703 5.173 4.470 -0.001 0.000 0.281 143 S C -1.453 172.879 174.600 -0.447 0.000 1.117 143 S CA -0.847 57.244 58.200 -0.181 0.000 0.873 143 S CB 2.326 65.416 63.200 -0.184 0.000 1.108 143 S HN 0.310 nan 8.310 nan 0.000 0.477 144 L N 0.729 121.457 121.223 -0.825 0.000 2.482 144 L HA 0.755 5.094 4.340 -0.001 0.000 0.263 144 L C -1.260 175.283 176.870 -0.545 0.000 0.957 144 L CA 0.062 54.483 54.840 -0.698 0.000 0.836 144 L CB 2.263 43.700 42.059 -1.038 0.000 1.324 144 L HN 0.895 nan 8.230 nan 0.000 0.406 145 T N 4.057 118.399 114.554 -0.354 0.000 2.842 145 T HA 0.537 4.886 4.350 -0.001 0.000 0.308 145 T C -0.735 173.800 174.700 -0.275 0.000 1.041 145 T CA -0.302 61.639 62.100 -0.264 0.000 0.964 145 T CB 1.035 69.811 68.868 -0.154 0.000 0.972 145 T HN 0.364 nan 8.240 nan 0.000 0.460 146 V N 3.387 123.108 119.914 -0.321 0.000 2.432 146 V HA 0.392 4.512 4.120 -0.001 0.000 0.275 146 V C 0.651 176.621 176.094 -0.207 0.000 1.043 146 V CA -0.560 61.516 62.300 -0.373 0.000 0.925 146 V CB 1.588 33.099 31.823 -0.520 0.000 0.985 146 V HN 0.863 nan 8.190 nan 0.000 0.466 147 S N 5.605 121.211 115.700 -0.156 0.000 2.399 147 S HA 0.342 4.812 4.470 -0.001 0.000 0.301 147 S C -0.429 174.138 174.600 -0.055 0.000 1.093 147 S CA -0.635 57.513 58.200 -0.087 0.000 1.077 147 S CB 0.184 63.346 63.200 -0.062 0.000 0.980 147 S HN 0.584 nan 8.310 nan 0.000 0.494 148 L N 6.045 127.243 121.223 -0.041 0.000 2.404 148 L HA 0.341 4.681 4.340 -0.001 0.000 0.277 148 L C 0.514 177.379 176.870 -0.008 0.000 1.184 148 L CA 0.622 55.456 54.840 -0.010 0.000 1.013 148 L CB -0.584 41.473 42.059 -0.004 0.000 1.318 148 L HN 0.852 nan 8.230 nan 0.000 0.435 149 D N 3.801 124.201 120.400 0.000 0.000 2.737 149 D HA -0.225 4.414 4.640 -0.001 0.000 0.233 149 D C 1.120 177.414 176.300 -0.011 0.000 1.155 149 D CA 1.575 55.575 54.000 0.000 0.000 0.667 149 D CB -0.954 39.849 40.800 0.006 0.000 1.060 149 D HN 1.105 nan 8.370 nan 0.000 0.427 150 G N -1.239 107.550 108.800 -0.018 0.000 2.339 150 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.209 150 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.209 150 G C 0.421 175.303 174.900 -0.029 0.000 1.015 150 G CA 0.212 45.299 45.100 -0.022 0.000 0.635 150 G HN 0.550 nan 8.290 nan 0.000 0.499 151 M N 3.624 123.204 119.600 -0.033 0.000 2.188 151 M HA 0.508 4.988 4.480 -0.001 0.000 0.357 151 M C -2.316 173.954 176.300 -0.051 0.000 1.204 151 M CA -2.157 53.118 55.300 -0.042 0.000 1.095 151 M CB 1.619 34.194 32.600 -0.041 0.000 1.604 151 M HN 0.072 nan 8.290 nan 0.000 0.464 152 P HA 0.254 nan 4.420 nan 0.000 0.286 152 P C -1.649 175.608 177.300 -0.072 0.000 1.269 152 P CA -0.136 62.926 63.100 -0.063 0.000 0.787 152 P CB 0.424 32.100 31.700 -0.040 0.000 0.920 153 L N 3.681 124.853 121.223 -0.084 0.000 2.353 153 L HA 0.386 4.725 4.340 -0.001 0.000 0.270 153 L C 0.527 177.342 176.870 -0.091 0.000 1.003 153 L CA -0.485 54.312 54.840 -0.072 0.000 0.862 153 L CB 1.202 43.217 42.059 -0.073 0.000 1.221 153 L HN 0.208 nan 8.230 nan 0.000 0.430 154 Q N 2.932 122.730 119.800 -0.003 0.000 2.349 154 Q HA 0.375 4.715 4.340 -0.001 0.000 0.254 154 Q C -0.899 175.035 176.000 -0.111 0.000 0.980 154 Q CA -0.511 55.262 55.803 -0.050 0.000 0.924 154 Q CB 1.760 30.673 28.738 0.291 0.000 1.209 154 Q HN 0.607 nan 8.270 nan 0.000 0.445 155 C N 3.234 122.286 119.300 -0.415 0.000 2.319 155 C HA 0.580 5.040 4.460 -0.001 0.000 0.335 155 C C -0.594 174.045 174.990 -0.586 0.000 1.274 155 C CA -0.791 58.035 59.018 -0.320 0.000 1.806 155 C CB -0.681 26.812 27.740 -0.411 0.000 2.329 155 C HN 0.682 nan 8.230 nan 0.000 0.524 156 Y N 0.748 121.166 120.300 0.198 0.000 2.442 156 Y HA 0.441 4.991 4.550 -0.001 0.000 0.344 156 Y C -0.395 175.735 175.900 0.382 0.000 0.976 156 Y CA -0.757 57.507 58.100 0.273 0.000 1.040 156 Y CB 1.035 39.642 38.460 0.246 0.000 1.228 156 Y HN 0.674 nan 8.280 nan 0.000 0.451 157 Y N 4.248 124.803 120.300 0.424 0.000 2.353 157 Y HA 0.494 5.043 4.550 -0.000 0.000 0.340 157 Y C -0.545 175.480 175.900 0.208 0.000 0.972 157 Y CA -1.314 56.939 58.100 0.254 0.000 1.157 157 Y CB 0.642 39.193 38.460 0.153 0.000 1.157 157 Y HN 0.712 nan 8.280 nan 0.000 0.495 158 L N 5.806 126.814 121.223 -0.358 0.000 2.808 158 L HA 0.553 4.892 4.340 -0.001 0.000 0.246 158 L C 0.660 177.251 176.870 -0.466 0.000 1.153 158 L CA 0.321 54.978 54.840 -0.304 0.000 0.956 158 L CB -0.016 41.995 42.059 -0.079 0.000 1.270 158 L HN 0.916 nan 8.230 nan 0.000 0.528 159 G N -0.812 107.419 108.800 -0.949 0.000 2.362 159 G HA2 0.161 4.120 3.960 -0.001 0.000 0.656 159 G HA3 0.161 4.120 3.960 -0.001 0.000 0.656 159 G C -0.318 174.448 174.900 -0.224 0.000 1.376 159 G CA -0.695 44.087 45.100 -0.530 0.000 0.971 159 G HN 0.131 nan 8.290 nan 0.000 0.636 160 G N -0.714 108.079 108.800 -0.011 0.000 2.544 160 G HA2 0.695 4.655 3.960 -0.001 0.000 0.242 160 G HA3 0.695 4.655 3.960 -0.001 0.000 0.242 160 G C 0.845 175.647 174.900 -0.162 0.000 1.247 160 G CA 0.958 46.052 45.100 -0.011 0.000 0.840 160 G HN 1.906 nan 8.290 nan 0.000 0.578 161 G N -0.371 108.197 108.800 -0.386 0.000 3.551 161 G HA2 0.196 4.155 3.960 -0.001 0.000 0.174 161 G HA3 0.196 4.155 3.960 -0.001 0.000 0.174 161 G C 0.914 174.993 174.900 -1.368 0.000 1.280 161 G CA 0.774 45.344 45.100 -0.884 0.000 1.236 161 G HN 0.731 nan 8.290 nan 0.000 0.731 162 H N 1.082 119.037 119.070 -1.858 0.000 2.353 162 H HA 0.425 4.980 4.556 -0.001 0.000 0.300 162 H C 0.962 175.827 175.328 -0.772 0.000 1.090 162 H CA 2.046 57.193 56.048 -1.503 0.000 1.327 162 H CB -0.179 29.006 29.762 -0.962 0.000 1.383 162 H HN 0.556 nan 8.280 nan 0.000 0.508 163 A N -0.780 121.499 122.820 -0.902 0.000 2.365 163 A HA 0.395 4.715 4.320 -0.001 0.000 0.318 163 A C 1.341 178.729 177.584 -0.327 0.000 1.091 163 A CA -0.095 51.526 52.037 -0.693 0.000 0.763 163 A CB 0.758 19.218 19.000 -0.900 0.000 1.248 163 A HN 0.518 nan 8.150 nan 0.000 0.442 164 T N -1.154 113.315 114.554 -0.142 0.000 2.929 164 T HA -0.148 4.202 4.350 -0.001 0.000 0.271 164 T C 0.654 175.366 174.700 0.020 0.000 1.085 164 T CA 1.784 63.862 62.100 -0.036 0.000 1.125 164 T CB -0.346 68.526 68.868 0.006 0.000 0.874 164 T HN 0.708 nan 8.240 nan 0.000 0.494 165 D N 1.562 121.954 120.400 -0.012 0.000 2.369 165 D HA -0.021 4.619 4.640 -0.001 0.000 0.211 165 D C 0.291 176.605 176.300 0.023 0.000 1.077 165 D CA -0.549 53.410 54.000 -0.069 0.000 0.842 165 D CB -0.957 39.831 40.800 -0.020 0.000 0.947 165 D HN 0.752 nan 8.370 nan 0.000 0.509 166 N N 1.475 120.196 118.700 0.035 0.000 2.412 166 N HA 0.104 4.844 4.740 -0.001 0.000 0.254 166 N C 0.520 176.159 175.510 0.216 0.000 1.232 166 N CA -0.237 52.844 53.050 0.050 0.000 0.880 166 N CB 1.007 39.393 38.487 -0.168 0.000 1.076 166 N HN 0.259 nan 8.380 nan 0.000 0.458 167 I N -1.409 119.270 120.570 0.181 0.000 3.436 167 I HA 0.721 4.891 4.170 -0.001 0.000 0.296 167 I C -0.398 175.789 176.117 0.116 0.000 1.143 167 I CA -1.353 60.096 61.300 0.247 0.000 1.009 167 I CB 1.733 39.921 38.000 0.314 0.000 1.301 167 I HN 0.424 nan 8.210 nan 0.000 0.503 168 V N 0.078 120.088 119.914 0.160 0.000 2.925 168 V HA 0.728 4.847 4.120 -0.001 0.000 0.311 168 V C -0.746 175.437 176.094 0.148 0.000 1.104 168 V CA -0.684 61.648 62.300 0.053 0.000 0.954 168 V CB 1.359 33.186 31.823 0.006 0.000 1.022 168 V HN 0.638 nan 8.190 nan 0.000 0.427 169 V N 4.122 124.111 119.914 0.125 0.000 2.417 169 V HA 0.477 4.597 4.120 -0.001 0.000 0.291 169 V C -0.529 175.708 176.094 0.239 0.000 1.024 169 V CA -0.338 62.081 62.300 0.198 0.000 0.861 169 V CB 1.699 33.646 31.823 0.205 0.000 0.985 169 V HN 1.058 nan 8.190 nan 0.000 0.436 170 W N 6.541 127.866 121.300 0.042 0.000 2.529 170 W HA 0.627 5.286 4.660 -0.002 0.000 0.321 170 W C -1.728 174.840 176.519 0.082 0.000 1.047 170 W CA -1.017 56.336 57.345 0.013 0.000 1.216 170 W CB 1.726 31.261 29.460 0.124 0.000 1.357 170 W HN 0.441 nan 8.180 nan 0.000 0.489 171 L N 9.403 130.285 121.223 -0.568 0.000 2.335 171 L HA 0.227 4.567 4.340 -0.001 0.000 0.268 171 L C -1.060 175.232 176.870 -0.964 0.000 1.037 171 L CA -1.737 52.776 54.840 -0.544 0.000 0.895 171 L CB 1.158 43.025 42.059 -0.321 0.000 1.266 171 L HN 0.265 nan 8.230 nan 0.000 0.439 172 P HA -0.220 nan 4.420 nan 0.000 0.216 172 P C 1.410 178.553 177.300 -0.260 0.000 1.153 172 P CA 1.774 64.595 63.100 -0.465 0.000 0.858 172 P CB 0.058 31.743 31.700 -0.024 0.000 0.789 173 T N -2.677 111.752 114.554 -0.208 0.000 2.915 173 T HA -0.071 4.278 4.350 -0.001 0.000 0.269 173 T C 1.520 176.134 174.700 -0.144 0.000 1.071 173 T CA 0.992 63.014 62.100 -0.129 0.000 1.132 173 T CB -0.505 68.307 68.868 -0.093 0.000 0.878 173 T HN 0.122 nan 8.240 nan 0.000 0.479 174 E N 0.812 120.878 120.200 -0.223 0.000 2.473 174 E HA 0.159 4.508 4.350 -0.001 0.000 0.204 174 E C 0.331 176.812 176.600 -0.199 0.000 0.994 174 E CA -0.103 56.192 56.400 -0.175 0.000 0.945 174 E CB -0.098 29.507 29.700 -0.160 0.000 0.990 174 E HN 0.454 nan 8.360 nan 0.000 0.493 175 N N 0.738 119.204 118.700 -0.390 0.000 2.735 175 N HA -0.186 4.554 4.740 -0.001 0.000 0.248 175 N C -0.708 174.680 175.510 -0.204 0.000 1.083 175 N CA 0.694 53.541 53.050 -0.338 0.000 0.703 175 N CB -1.393 37.097 38.487 0.005 0.000 1.005 175 N HN 0.280 nan 8.380 nan 0.000 0.550 176 I N 0.955 121.304 120.570 -0.368 0.000 2.389 176 I HA 0.304 4.474 4.170 -0.001 0.000 0.288 176 I C 0.003 176.137 176.117 0.028 0.000 0.999 176 I CA -0.845 60.429 61.300 -0.044 0.000 1.129 176 I CB 1.781 39.770 38.000 -0.018 0.000 1.288 176 I HN -0.078 nan 8.210 nan 0.000 0.444 177 L N 7.491 128.888 121.223 0.290 0.000 2.296 177 L HA 0.494 4.833 4.340 -0.001 0.000 0.286 177 L C -1.140 175.881 176.870 0.252 0.000 1.023 177 L CA -0.202 54.816 54.840 0.297 0.000 0.812 177 L CB 1.181 43.348 42.059 0.180 0.000 1.223 177 L HN 0.402 nan 8.230 nan 0.000 0.421 178 F N 4.841 124.808 119.950 0.029 0.000 2.313 178 F HA 0.545 5.071 4.527 -0.001 0.000 0.369 178 F C 0.985 176.793 175.800 0.014 0.000 1.109 178 F CA -1.342 56.665 58.000 0.012 0.000 1.132 178 F CB 1.048 40.047 39.000 -0.002 0.000 1.291 178 F HN 0.582 nan 8.300 nan 0.000 0.496 179 G N 3.232 111.962 108.800 -0.117 0.000 2.650 179 G HA2 0.343 4.303 3.960 -0.001 0.000 0.214 179 G HA3 0.343 4.303 3.960 -0.001 0.000 0.214 179 G C 0.860 175.516 174.900 -0.407 0.000 1.136 179 G CA 0.438 45.412 45.100 -0.211 0.000 0.789 179 G HN 1.317 nan 8.290 nan 0.000 0.536 180 G N -1.079 107.257 108.800 -0.774 0.000 2.698 180 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.233 180 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.233 180 G C 0.972 175.724 174.900 -0.246 0.000 1.352 180 G CA -0.164 44.534 45.100 -0.670 0.000 0.879 180 G HN 0.608 nan 8.290 nan 0.000 0.567 181 C N 0.571 119.762 119.300 -0.183 0.000 2.413 181 C HA -0.026 4.434 4.460 -0.001 0.000 0.292 181 C C 2.991 177.889 174.990 -0.153 0.000 1.435 181 C CA 2.094 60.960 59.018 -0.253 0.000 1.791 181 C CB -1.993 25.394 27.740 -0.589 0.000 1.784 181 C HN 0.703 nan 8.230 nan 0.000 0.548 182 M N -0.909 118.640 119.600 -0.085 0.000 2.557 182 M HA 0.161 4.640 4.480 -0.001 0.000 0.259 182 M C 0.235 176.777 176.300 0.404 0.000 1.086 182 M CA 1.585 56.932 55.300 0.079 0.000 1.096 182 M CB -0.261 32.281 32.600 -0.097 0.000 1.424 182 M HN 0.171 nan 8.290 nan 0.000 0.488 183 L N 1.848 123.180 121.223 0.183 0.000 2.307 183 L HA 0.540 4.880 4.340 -0.001 0.000 0.284 183 L C -0.469 176.489 176.870 0.145 0.000 1.023 183 L CA -0.704 54.235 54.840 0.165 0.000 0.810 183 L CB 1.728 43.850 42.059 0.106 0.000 1.231 183 L HN 0.108 nan 8.230 nan 0.000 0.423 184 K N 1.843 122.320 120.400 0.128 0.000 2.118 184 K HA 0.279 4.598 4.320 -0.001 0.000 0.254 184 K C -0.651 176.055 176.600 0.177 0.000 0.961 184 K CA -0.810 55.552 56.287 0.126 0.000 0.876 184 K CB 1.490 34.017 32.500 0.044 0.000 1.077 184 K HN 0.602 nan 8.250 nan 0.000 0.440 185 D N 0.988 121.489 120.400 0.168 0.000 2.358 185 D HA -0.021 4.619 4.640 -0.001 0.000 0.244 185 D C 0.115 176.516 176.300 0.170 0.000 1.163 185 D CA -0.335 53.751 54.000 0.143 0.000 0.945 185 D CB 0.652 41.505 40.800 0.089 0.000 1.152 185 D HN 0.340 nan 8.370 nan 0.000 0.451 186 N N 0.091 118.798 118.700 0.012 0.000 2.513 186 N HA -0.146 4.593 4.740 -0.001 0.000 0.187 186 N C 0.965 176.302 175.510 -0.289 0.000 1.056 186 N CA 0.957 53.848 53.050 -0.265 0.000 0.907 186 N CB -0.058 38.305 38.487 -0.208 0.000 0.954 186 N HN 0.455 nan 8.380 nan 0.000 0.445 187 Q N -0.431 119.332 119.800 -0.062 0.000 2.282 187 Q HA 0.354 4.694 4.340 -0.001 0.000 0.206 187 Q C 0.099 176.143 176.000 0.074 0.000 0.878 187 Q CA -0.159 55.632 55.803 -0.021 0.000 0.944 187 Q CB 0.621 29.349 28.738 -0.018 0.000 1.100 187 Q HN 0.215 nan 8.270 nan 0.000 0.509 188 A N 0.472 123.399 122.820 0.179 0.000 2.407 188 A HA 0.365 4.685 4.320 -0.001 0.000 0.248 188 A C 0.885 178.576 177.584 0.178 0.000 1.082 188 A CA 0.442 52.577 52.037 0.163 0.000 0.785 188 A CB 0.272 19.356 19.000 0.141 0.000 1.020 188 A HN 0.324 nan 8.150 nan 0.000 0.489 189 T N -1.992 112.608 114.554 0.077 0.000 3.058 189 T HA 0.336 4.686 4.350 -0.001 0.000 0.278 189 T C 0.412 175.112 174.700 -0.001 0.000 0.974 189 T CA 0.440 62.570 62.100 0.050 0.000 0.893 189 T CB -0.009 68.888 68.868 0.049 0.000 1.138 189 T HN 0.417 nan 8.240 nan 0.000 0.529 190 S N 0.432 116.127 115.700 -0.009 0.000 2.568 190 S HA 0.603 5.072 4.470 -0.001 0.000 0.302 190 S C 0.756 175.321 174.600 -0.058 0.000 1.082 190 S CA -0.848 57.342 58.200 -0.017 0.000 1.009 190 S CB 1.874 65.077 63.200 0.005 0.000 1.069 190 S HN 0.326 nan 8.310 nan 0.000 0.500 191 I N 1.922 122.443 120.570 -0.083 0.000 2.546 191 I HA 0.098 4.268 4.170 -0.001 0.000 0.255 191 I C 1.081 177.189 176.117 -0.015 0.000 1.163 191 I CA 1.330 62.530 61.300 -0.167 0.000 1.457 191 I CB -0.531 37.257 38.000 -0.354 0.000 1.092 191 I HN 0.959 nan 8.210 nan 0.000 0.434 192 G N 0.910 109.712 108.800 0.003 0.000 2.642 192 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.231 192 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.231 192 G C -0.202 174.739 174.900 0.068 0.000 1.338 192 G CA 0.037 45.168 45.100 0.053 0.000 0.883 192 G HN 0.558 nan 8.290 nan 0.000 0.570 193 N N 0.887 119.649 118.700 0.104 0.000 2.417 193 N HA 0.259 4.999 4.740 -0.001 0.000 0.272 193 N C 1.325 176.883 175.510 0.080 0.000 1.304 193 N CA 0.812 53.911 53.050 0.082 0.000 0.906 193 N CB -0.175 38.359 38.487 0.079 0.000 1.135 193 N HN 1.030 nan 8.380 nan 0.000 0.483 194 I N 0.610 121.193 120.570 0.022 0.000 3.856 194 I HA 0.205 4.374 4.170 -0.001 0.000 0.330 194 I C 1.031 177.146 176.117 -0.004 0.000 1.546 194 I CA -0.383 60.917 61.300 0.001 0.000 1.132 194 I CB -0.083 37.895 38.000 -0.036 0.000 1.157 194 I HN 0.361 nan 8.210 nan 0.000 0.440 195 S N 0.231 115.935 115.700 0.008 0.000 2.402 195 S HA -0.086 4.383 4.470 -0.001 0.000 0.229 195 S C 1.005 175.641 174.600 0.060 0.000 1.021 195 S CA 1.110 59.336 58.200 0.042 0.000 0.974 195 S CB -0.310 62.922 63.200 0.054 0.000 0.800 195 S HN 0.539 nan 8.310 nan 0.000 0.484 196 D N 1.629 122.043 120.400 0.023 0.000 2.501 196 D HA 0.522 5.162 4.640 -0.001 0.000 0.226 196 D C 0.197 176.424 176.300 -0.120 0.000 1.198 196 D CA 0.081 54.106 54.000 0.042 0.000 0.830 196 D CB 0.794 41.700 40.800 0.177 0.000 1.014 196 D HN 0.501 nan 8.370 nan 0.000 0.496 197 A N 0.581 123.317 122.820 -0.140 0.000 2.279 197 A HA 0.306 4.625 4.320 -0.001 0.000 0.303 197 A C -0.065 177.476 177.584 -0.073 0.000 1.108 197 A CA -0.450 51.466 52.037 -0.201 0.000 0.830 197 A CB 1.135 20.048 19.000 -0.144 0.000 1.106 197 A HN -0.080 nan 8.150 nan 0.000 0.493 198 D N 2.295 122.646 120.400 -0.082 0.000 2.473 198 D HA 0.310 4.949 4.640 -0.001 0.000 0.226 198 D C 0.933 177.294 176.300 0.102 0.000 1.089 198 D CA -0.278 53.730 54.000 0.013 0.000 0.883 198 D CB 1.171 41.972 40.800 0.003 0.000 1.029 198 D HN 0.096 nan 8.370 nan 0.000 0.517 199 V N 3.146 123.157 119.914 0.162 0.000 2.261 199 V HA -0.247 3.872 4.120 -0.001 0.000 0.246 199 V C 2.626 178.865 176.094 0.242 0.000 1.047 199 V CA 2.494 64.956 62.300 0.269 0.000 1.015 199 V CB -0.780 31.186 31.823 0.238 0.000 0.642 199 V HN 0.701 nan 8.190 nan 0.000 0.446 200 T N -1.221 113.431 114.554 0.164 0.000 2.962 200 T HA -0.045 4.304 4.350 -0.001 0.000 0.270 200 T C 1.768 176.540 174.700 0.120 0.000 1.088 200 T CA 1.298 63.474 62.100 0.126 0.000 1.127 200 T CB -0.294 68.629 68.868 0.091 0.000 0.883 200 T HN 0.466 nan 8.240 nan 0.000 0.493 201 A N 0.553 123.447 122.820 0.124 0.000 1.975 201 A HA 0.146 4.466 4.320 -0.001 0.000 0.215 201 A C 2.006 179.688 177.584 0.162 0.000 1.170 201 A CA 0.564 52.661 52.037 0.100 0.000 0.656 201 A CB -1.145 17.889 19.000 0.055 0.000 0.821 201 A HN 0.580 nan 8.150 nan 0.000 0.449 202 W N 2.032 123.332 121.300 -0.000 0.000 2.280 202 W HA -0.200 4.459 4.660 -0.001 0.000 0.332 202 W C -1.106 175.409 176.519 -0.008 0.000 1.300 202 W CA 2.797 60.139 57.345 -0.005 0.000 1.274 202 W CB -1.642 27.815 29.460 -0.005 0.000 1.141 202 W HN 0.318 nan 8.180 nan 0.000 0.474 203 P HA -0.153 nan 4.420 nan 0.000 0.220 203 P C 1.215 178.565 177.300 0.084 0.000 1.148 203 P CA 2.243 65.406 63.100 0.105 0.000 0.803 203 P CB -0.192 31.528 31.700 0.032 0.000 0.782 204 K N -0.821 119.628 120.400 0.081 0.000 2.116 204 K HA 0.014 4.334 4.320 -0.001 0.000 0.203 204 K C 2.157 178.777 176.600 0.033 0.000 1.052 204 K CA 1.275 57.586 56.287 0.041 0.000 0.952 204 K CB -0.652 31.865 32.500 0.029 0.000 0.729 204 K HN 0.054 nan 8.250 nan 0.000 0.446 205 T N 1.931 116.519 114.554 0.056 0.000 2.821 205 T HA -0.043 4.306 4.350 -0.001 0.000 0.267 205 T C 1.790 176.527 174.700 0.062 0.000 1.046 205 T CA 0.934 63.050 62.100 0.027 0.000 1.139 205 T CB -0.132 68.742 68.868 0.010 0.000 0.871 205 T HN 0.080 nan 8.240 nan 0.000 0.454 206 L N 0.826 122.123 121.223 0.124 0.000 2.131 206 L HA -0.103 4.236 4.340 -0.001 0.000 0.210 206 L C 2.488 179.391 176.870 0.055 0.000 1.092 206 L CA 1.001 55.909 54.840 0.113 0.000 0.759 206 L CB -0.541 41.594 42.059 0.126 0.000 0.903 206 L HN 0.138 nan 8.230 nan 0.000 0.435 207 D N 0.518 120.937 120.400 0.033 0.000 2.104 207 D HA -0.174 4.465 4.640 -0.001 0.000 0.194 207 D C 2.199 178.484 176.300 -0.026 0.000 0.994 207 D CA 1.262 55.263 54.000 0.001 0.000 0.830 207 D CB -0.016 40.780 40.800 -0.006 0.000 0.959 207 D HN 0.247 nan 8.370 nan 0.000 0.452 208 K N 0.219 120.598 120.400 -0.035 0.000 2.103 208 K HA -0.094 4.225 4.320 -0.001 0.000 0.207 208 K C 2.168 178.707 176.600 -0.102 0.000 1.048 208 K CA 0.604 56.841 56.287 -0.083 0.000 0.930 208 K CB -0.076 32.374 32.500 -0.083 0.000 0.716 208 K HN 0.006 nan 8.250 nan 0.000 0.444 209 V N 1.456 121.370 119.914 -0.001 0.000 2.307 209 V HA -0.249 3.870 4.120 -0.001 0.000 0.245 209 V C 2.270 178.416 176.094 0.086 0.000 1.045 209 V CA 1.722 64.095 62.300 0.122 0.000 1.024 209 V CB -0.346 31.570 31.823 0.156 0.000 0.651 209 V HN 0.226 nan 8.190 nan 0.000 0.449 210 K N 0.959 121.376 120.400 0.030 0.000 2.032 210 K HA -0.118 4.202 4.320 -0.001 0.000 0.209 210 K C 2.058 178.617 176.600 -0.070 0.000 1.048 210 K CA 1.810 58.100 56.287 0.005 0.000 0.927 210 K CB -0.754 31.749 32.500 0.004 0.000 0.712 210 K HN 0.403 nan 8.250 nan 0.000 0.441 211 A N 0.216 122.968 122.820 -0.113 0.000 1.969 211 A HA -0.149 4.171 4.320 -0.001 0.000 0.218 211 A C 2.058 179.463 177.584 -0.299 0.000 1.169 211 A CA 1.868 53.805 52.037 -0.166 0.000 0.635 211 A CB -0.403 18.510 19.000 -0.145 0.000 0.810 211 A HN 0.359 nan 8.150 nan 0.000 0.445 212 K N -1.889 118.236 120.400 -0.458 0.000 2.211 212 K HA 0.089 4.408 4.320 -0.001 0.000 0.201 212 K C -0.665 175.236 176.600 -1.167 0.000 1.052 212 K CA 0.594 56.336 56.287 -0.909 0.000 0.973 212 K CB 0.059 31.776 32.500 -1.305 0.000 0.766 212 K HN 0.374 nan 8.250 nan 0.000 0.466 213 F N 1.075 120.756 119.950 -0.448 0.000 2.523 213 F HA 0.309 4.836 4.527 -0.000 0.000 0.322 213 F C -1.960 173.650 175.800 -0.316 0.000 1.361 213 F CA -1.931 55.694 58.000 -0.625 0.000 1.151 213 F CB 1.545 40.019 39.000 -0.877 0.000 1.391 213 F HN -0.021 nan 8.300 nan 0.000 0.566 214 P HA -0.072 nan 4.420 nan 0.000 0.233 214 P C 1.063 178.381 177.300 0.030 0.000 1.167 214 P CA 0.862 63.944 63.100 -0.031 0.000 0.770 214 P CB 0.385 32.050 31.700 -0.058 0.000 0.837 215 S N -1.317 114.428 115.700 0.075 0.000 2.583 215 S HA 0.435 4.905 4.470 -0.001 0.000 0.239 215 S C 0.835 175.595 174.600 0.266 0.000 0.966 215 S CA -0.573 57.718 58.200 0.151 0.000 0.973 215 S CB -0.765 62.542 63.200 0.178 0.000 0.794 215 S HN 0.150 nan 8.310 nan 0.000 0.463 216 A N 1.875 124.863 122.820 0.279 0.000 2.454 216 A HA 0.428 4.748 4.320 -0.001 0.000 0.260 216 A C 1.372 179.058 177.584 0.171 0.000 1.106 216 A CA -0.559 51.709 52.037 0.385 0.000 0.780 216 A CB 0.256 19.484 19.000 0.381 0.000 1.044 216 A HN 0.496 nan 8.150 nan 0.000 0.498 217 R N 1.594 122.142 120.500 0.081 0.000 2.052 217 R HA -0.001 4.339 4.340 -0.001 0.000 0.226 217 R C -0.595 175.550 176.300 -0.257 0.000 1.145 217 R CA 1.264 57.263 56.100 -0.169 0.000 0.952 217 R CB -0.108 29.995 30.300 -0.328 0.000 0.847 217 R HN 0.732 nan 8.270 nan 0.000 0.431 218 Y N -0.555 119.813 120.300 0.112 0.000 2.409 218 Y HA 0.363 4.913 4.550 0.000 0.000 0.339 218 Y C -0.428 175.564 175.900 0.155 0.000 1.033 218 Y CA -0.876 57.301 58.100 0.128 0.000 1.094 218 Y CB 2.200 40.664 38.460 0.008 0.000 1.210 218 Y HN -0.288 nan 8.280 nan 0.000 0.456 219 V N 4.408 124.542 119.914 0.367 0.000 2.325 219 V HA 0.299 4.418 4.120 -0.001 0.000 0.280 219 V C -0.700 175.568 176.094 0.289 0.000 1.016 219 V CA -0.918 61.545 62.300 0.272 0.000 0.818 219 V CB 1.123 33.069 31.823 0.205 0.000 1.019 219 V HN 0.537 nan 8.190 nan 0.000 0.434 220 V N 8.428 128.510 119.914 0.280 0.000 2.432 220 V HA 0.357 4.476 4.120 -0.001 0.000 0.271 220 V C -1.678 174.596 176.094 0.299 0.000 1.046 220 V CA -1.300 61.182 62.300 0.303 0.000 0.945 220 V CB 1.409 33.374 31.823 0.237 0.000 0.992 220 V HN 0.660 nan 8.190 nan 0.000 0.471 221 P HA 0.258 nan 4.420 nan 0.000 0.281 221 P C 0.911 178.272 177.300 0.101 0.000 1.281 221 P CA -0.316 62.866 63.100 0.136 0.000 0.811 221 P CB 1.445 33.225 31.700 0.134 0.000 1.154 222 G N -0.920 107.867 108.800 -0.022 0.000 2.443 222 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.219 222 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.219 222 G C 0.452 175.019 174.900 -0.557 0.000 1.131 222 G CA 0.792 45.765 45.100 -0.212 0.000 0.775 222 G HN 0.592 nan 8.290 nan 0.000 0.547 223 H N -1.399 117.711 119.070 0.067 0.000 2.996 223 H HA 0.502 5.058 4.556 -0.001 0.000 0.368 223 H C 0.536 175.898 175.328 0.058 0.000 1.185 223 H CA -0.171 55.909 56.048 0.053 0.000 1.160 223 H CB 1.531 31.315 29.762 0.036 0.000 1.820 223 H HN 0.529 nan 8.280 nan 0.000 0.547 224 G N 1.893 110.789 108.800 0.161 0.000 2.710 224 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.668 224 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.668 224 G C -0.957 173.988 174.900 0.075 0.000 1.320 224 G CA -0.732 44.429 45.100 0.102 0.000 0.860 224 G HN 0.556 nan 8.290 nan 0.000 0.538 225 D N 0.254 120.671 120.400 0.027 0.000 2.399 225 D HA 0.475 5.114 4.640 -0.001 0.000 0.241 225 D C 0.884 177.174 176.300 -0.016 0.000 1.133 225 D CA 0.666 54.640 54.000 -0.044 0.000 0.890 225 D CB 0.268 40.985 40.800 -0.138 0.000 1.201 225 D HN 0.588 nan 8.370 nan 0.000 0.432 226 Y N -0.282 120.038 120.300 0.033 0.000 2.298 226 Y HA 0.625 5.175 4.550 -0.001 0.000 0.329 226 Y C 0.809 176.763 175.900 0.091 0.000 1.293 226 Y CA -0.712 57.427 58.100 0.064 0.000 1.388 226 Y CB 0.730 39.211 38.460 0.036 0.000 1.309 226 Y HN 0.343 nan 8.280 nan 0.000 0.544 227 G N -0.471 108.467 108.800 0.230 0.000 3.008 227 G HA2 0.523 4.483 3.960 -0.001 0.000 0.148 227 G HA3 0.523 4.483 3.960 -0.001 0.000 0.148 227 G C -0.659 174.396 174.900 0.258 0.000 1.184 227 G CA -0.369 44.816 45.100 0.143 0.000 1.087 227 G HN 1.075 nan 8.290 nan 0.000 0.602 228 G N -1.477 107.414 108.800 0.151 0.000 3.209 228 G HA2 0.487 4.447 3.960 -0.001 0.000 0.236 228 G HA3 0.487 4.447 3.960 -0.001 0.000 0.236 228 G C 1.239 176.210 174.900 0.118 0.000 1.329 228 G CA 1.284 46.464 45.100 0.132 0.000 1.015 228 G HN 1.291 nan 8.290 nan 0.000 0.571 229 T N -1.089 113.522 114.554 0.096 0.000 2.996 229 T HA -0.140 4.209 4.350 -0.001 0.000 0.271 229 T C 1.730 176.477 174.700 0.077 0.000 1.126 229 T CA 1.982 64.135 62.100 0.088 0.000 1.103 229 T CB -0.218 68.692 68.868 0.070 0.000 0.870 229 T HN 0.606 nan 8.240 nan 0.000 0.528 230 E N 1.905 122.147 120.200 0.069 0.000 2.338 230 E HA -0.099 4.251 4.350 -0.001 0.000 0.197 230 E C 2.060 178.716 176.600 0.095 0.000 1.007 230 E CA 0.595 57.033 56.400 0.063 0.000 0.849 230 E CB -0.700 29.022 29.700 0.038 0.000 0.774 230 E HN 0.560 nan 8.360 nan 0.000 0.506 231 L N 0.391 121.679 121.223 0.108 0.000 2.141 231 L HA -0.078 4.262 4.340 -0.001 0.000 0.209 231 L C 2.692 179.639 176.870 0.129 0.000 1.094 231 L CA 0.943 55.870 54.840 0.145 0.000 0.763 231 L CB -0.633 41.512 42.059 0.142 0.000 0.908 231 L HN 0.075 nan 8.230 nan 0.000 0.437 232 I N 0.266 120.896 120.570 0.099 0.000 2.179 232 I HA -0.288 3.882 4.170 -0.001 0.000 0.242 232 I C 2.675 178.823 176.117 0.051 0.000 1.088 232 I CA 1.397 62.743 61.300 0.077 0.000 1.357 232 I CB -0.224 37.820 38.000 0.072 0.000 1.051 232 I HN 0.237 nan 8.210 nan 0.000 0.409 233 E N 0.675 120.910 120.200 0.058 0.000 2.047 233 E HA -0.295 4.055 4.350 -0.001 0.000 0.191 233 E C 2.150 178.776 176.600 0.042 0.000 0.987 233 E CA 1.622 58.046 56.400 0.039 0.000 0.799 233 E CB -0.284 29.442 29.700 0.043 0.000 0.752 233 E HN 0.521 nan 8.360 nan 0.000 0.449 234 H N -0.337 118.727 119.070 -0.010 0.000 2.319 234 H HA -0.099 4.457 4.556 -0.001 0.000 0.297 234 H C 1.788 177.089 175.328 -0.045 0.000 1.097 234 H CA 2.628 58.664 56.048 -0.021 0.000 1.285 234 H CB -0.598 29.159 29.762 -0.009 0.000 1.368 234 H HN 0.196 nan 8.280 nan 0.000 0.495 235 T N 0.469 114.878 114.554 -0.241 0.000 2.708 235 T HA -0.170 4.180 4.350 -0.001 0.000 0.266 235 T C 1.945 176.451 174.700 -0.323 0.000 1.037 235 T CA 1.637 63.552 62.100 -0.309 0.000 1.146 235 T CB -0.243 68.556 68.868 -0.115 0.000 0.865 235 T HN 0.398 nan 8.240 nan 0.000 0.435 236 K N 0.763 121.048 120.400 -0.191 0.000 2.152 236 K HA -0.172 4.148 4.320 -0.001 0.000 0.206 236 K C 2.375 178.870 176.600 -0.175 0.000 1.048 236 K CA 1.322 57.507 56.287 -0.171 0.000 0.933 236 K CB -0.070 32.388 32.500 -0.070 0.000 0.721 236 K HN 0.381 nan 8.250 nan 0.000 0.447 237 Q N 0.321 120.023 119.800 -0.164 0.000 2.046 237 Q HA -0.098 4.242 4.340 -0.001 0.000 0.200 237 Q C 2.122 178.018 176.000 -0.175 0.000 0.975 237 Q CA 1.721 57.446 55.803 -0.131 0.000 0.836 237 Q CB -0.037 28.652 28.738 -0.082 0.000 0.896 237 Q HN 0.364 nan 8.270 nan 0.000 0.428 238 I N -0.178 120.224 120.570 -0.281 0.000 2.226 238 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 238 I C 2.087 178.057 176.117 -0.245 0.000 1.100 238 I CA 0.829 61.971 61.300 -0.264 0.000 1.374 238 I CB -0.205 37.581 38.000 -0.357 0.000 1.057 238 I HN 0.064 nan 8.210 nan 0.000 0.413 239 V N 0.901 120.594 119.914 -0.369 0.000 2.358 239 V HA -0.258 3.862 4.120 -0.001 0.000 0.246 239 V C 1.900 177.921 176.094 -0.122 0.000 1.047 239 V CA 2.203 64.279 62.300 -0.374 0.000 1.035 239 V CB -0.957 30.451 31.823 -0.691 0.000 0.658 239 V HN 0.467 nan 8.190 nan 0.000 0.452 240 N N -0.070 118.562 118.700 -0.114 0.000 2.244 240 N HA -0.225 4.515 4.740 -0.001 0.000 0.183 240 N C 1.911 177.401 175.510 -0.034 0.000 1.016 240 N CA 1.001 54.021 53.050 -0.051 0.000 0.866 240 N CB -0.110 38.347 38.487 -0.051 0.000 0.980 240 N HN 0.444 nan 8.380 nan 0.000 0.430 241 Q N 0.476 120.250 119.800 -0.043 0.000 2.079 241 Q HA -0.187 4.153 4.340 -0.001 0.000 0.200 241 Q C 1.741 177.733 176.000 -0.013 0.000 0.974 241 Q CA 1.439 57.223 55.803 -0.031 0.000 0.840 241 Q CB -0.471 28.249 28.738 -0.030 0.000 0.898 241 Q HN 0.500 nan 8.270 nan 0.000 0.430 242 Y N 0.156 120.397 120.300 -0.098 0.000 2.128 242 Y HA -0.183 4.367 4.550 -0.001 0.000 0.284 242 Y C 1.791 177.664 175.900 -0.044 0.000 1.154 242 Y CA 2.016 60.073 58.100 -0.071 0.000 1.149 242 Y CB -0.192 38.215 38.460 -0.089 0.000 0.976 242 Y HN 0.182 nan 8.280 nan 0.000 0.505 243 I N 0.207 120.802 120.570 0.041 0.000 2.286 243 I HA -0.284 3.886 4.170 -0.001 0.000 0.248 243 I C 2.563 178.618 176.117 -0.102 0.000 1.115 243 I CA 1.840 63.130 61.300 -0.017 0.000 1.392 243 I CB -0.450 37.582 38.000 0.053 0.000 1.065 243 I HN 0.371 nan 8.210 nan 0.000 0.418 244 E N 1.002 121.151 120.200 -0.085 0.000 2.047 244 E HA -0.241 4.108 4.350 -0.001 0.000 0.191 244 E C 2.285 178.811 176.600 -0.123 0.000 0.987 244 E CA 1.748 58.098 56.400 -0.083 0.000 0.799 244 E CB 0.006 29.672 29.700 -0.057 0.000 0.752 244 E HN 0.498 nan 8.360 nan 0.000 0.449 245 S N -0.198 115.398 115.700 -0.172 0.000 2.419 245 S HA -0.126 4.343 4.470 -0.001 0.000 0.233 245 S C 1.876 176.339 174.600 -0.229 0.000 1.016 245 S CA 1.546 59.632 58.200 -0.189 0.000 0.974 245 S CB -0.605 62.478 63.200 -0.195 0.000 0.786 245 S HN 0.355 nan 8.310 nan 0.000 0.492 246 T N -3.573 110.789 114.554 -0.321 0.000 3.186 246 T HA 0.648 4.998 4.350 -0.001 0.000 0.257 246 T C 1.158 175.772 174.700 -0.145 0.000 1.029 246 T CA 0.291 62.232 62.100 -0.264 0.000 0.916 246 T CB 0.266 68.895 68.868 -0.400 0.000 1.041 246 T HN 0.477 nan 8.240 nan 0.000 0.562 247 S N -0.067 115.564 115.700 -0.114 0.000 2.632 247 S HA 0.627 5.097 4.470 -0.001 0.000 0.237 247 S C 1.213 175.783 174.600 -0.050 0.000 1.037 247 S CA 0.033 58.194 58.200 -0.066 0.000 1.009 247 S CB -0.100 nan 63.200 nan 0.000 0.974 247 S HN 0.836 nan 8.310 nan 0.000 0.544 248 K N 0.000 120.366 120.400 -0.057 0.000 2.780 248 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 248 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 248 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 248 K HN 0.000 nan 8.250 nan 0.000 0.543