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 2ide_1_G DATA FIRST_RESID 9 DATA SEQUENCE GRPRMVDVTE KPETFRTATA EAFVELTEEA LSALEKGGVG KGDPLVVAQL DATA SEQUENCE AGILAAKKTA DLIPLCHPLP LTGVEVRVEL LKAEKRVRIE ATVKTKAETG DATA SEQUENCE VEMEAMTACA VAALTVYDML KAASKGLVIS QVRLLHKAGG KSGEWRR 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 9 G C 0.000 174.894 174.900 -0.010 0.000 0.946 9 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 10 R N 2.627 123.121 120.500 -0.010 0.000 2.347 10 R HA 0.432 4.772 4.340 0.000 0.000 0.304 10 R C -1.871 174.420 176.300 -0.014 0.000 1.072 10 R CA -0.937 55.157 56.100 -0.011 0.000 0.980 10 R CB 0.437 30.731 30.300 -0.010 0.000 0.986 10 R HN 0.259 nan 8.270 nan 0.000 0.448 11 P HA 0.128 nan 4.420 nan 0.000 0.272 11 P C -1.361 175.924 177.300 -0.025 0.000 1.223 11 P CA -0.135 62.951 63.100 -0.023 0.000 0.784 11 P CB 0.618 32.303 31.700 -0.025 0.000 0.923 12 R N 0.750 121.231 120.500 -0.031 0.000 2.633 12 R HA 0.411 4.752 4.340 0.000 0.000 0.255 12 R C -1.084 175.185 176.300 -0.053 0.000 1.106 12 R CA -0.832 55.247 56.100 -0.035 0.000 0.959 12 R CB 0.667 30.955 30.300 -0.019 0.000 1.259 12 R HN 0.338 nan 8.270 nan 0.000 0.453 13 M N 4.172 123.723 119.600 -0.082 0.000 2.264 13 M HA 0.148 4.628 4.480 0.000 0.000 0.340 13 M C -0.545 175.731 176.300 -0.040 0.000 1.420 13 M CA -0.536 54.665 55.300 -0.165 0.000 1.254 13 M CB 0.740 33.183 32.600 -0.263 0.000 1.575 13 M HN 0.568 nan 8.290 nan 0.000 0.452 14 V N 4.695 124.630 119.914 0.036 0.000 2.742 14 V HA -0.168 3.952 4.120 0.000 0.000 0.302 14 V C 0.560 176.778 176.094 0.206 0.000 1.133 14 V CA 0.673 63.043 62.300 0.117 0.000 1.284 14 V CB -0.334 31.568 31.823 0.131 0.000 0.850 14 V HN 0.733 nan 8.190 nan 0.000 0.494 15 D N 4.702 125.165 120.400 0.105 0.000 2.346 15 D HA 0.173 4.813 4.640 0.000 0.000 0.260 15 D C 0.558 176.882 176.300 0.040 0.000 1.252 15 D CA -0.044 54.006 54.000 0.084 0.000 0.895 15 D CB 1.239 42.064 40.800 0.041 0.000 1.097 15 D HN 0.447 nan 8.370 nan 0.000 0.489 16 V N 1.233 121.152 119.914 0.008 0.000 3.176 16 V HA 0.144 4.264 4.120 0.000 0.000 0.332 16 V C 1.545 177.606 176.094 -0.056 0.000 1.414 16 V CA -0.152 62.106 62.300 -0.071 0.000 1.133 16 V CB -0.123 31.573 31.823 -0.211 0.000 1.088 16 V HN 0.385 nan 8.190 nan 0.000 0.473 17 T N 1.319 115.861 114.554 -0.020 0.000 2.699 17 T HA -0.211 4.139 4.350 0.000 0.000 0.268 17 T C 1.404 176.090 174.700 -0.024 0.000 1.036 17 T CA 2.547 64.637 62.100 -0.016 0.000 1.147 17 T CB -0.199 68.669 68.868 -0.001 0.000 0.862 17 T HN 0.728 nan 8.240 nan 0.000 0.446 18 E N 0.255 120.442 120.200 -0.023 0.000 2.463 18 E HA 0.116 4.466 4.350 0.000 0.000 0.193 18 E C 0.143 176.723 176.600 -0.032 0.000 1.041 18 E CA -0.040 56.345 56.400 -0.024 0.000 0.879 18 E CB 0.315 30.005 29.700 -0.017 0.000 0.997 18 E HN 0.445 nan 8.360 nan 0.000 0.478 19 K N 2.530 122.905 120.400 -0.042 0.000 2.218 19 K HA 0.191 4.511 4.320 0.000 0.000 0.276 19 K C -2.226 174.342 176.600 -0.052 0.000 1.022 19 K CA -1.675 54.583 56.287 -0.048 0.000 0.946 19 K CB 0.532 32.995 32.500 -0.061 0.000 1.000 19 K HN -0.050 nan 8.250 nan 0.000 0.468 20 P HA 0.054 nan 4.420 nan 0.000 0.274 20 P C -0.943 176.312 177.300 -0.074 0.000 1.231 20 P CA -0.171 62.893 63.100 -0.061 0.000 0.790 20 P CB 0.693 32.358 31.700 -0.059 0.000 0.951 21 E N 0.556 120.705 120.200 -0.086 0.000 2.259 21 E HA 0.327 4.677 4.350 0.000 0.000 0.281 21 E C 0.070 176.579 176.600 -0.152 0.000 1.037 21 E CA -0.037 56.303 56.400 -0.100 0.000 0.854 21 E CB 0.691 30.335 29.700 -0.093 0.000 1.051 21 E HN 0.510 nan 8.360 nan 0.000 0.409 22 T N -0.615 113.853 114.554 -0.143 0.000 2.883 22 T HA 0.433 4.783 4.350 0.000 0.000 0.301 22 T C -0.487 174.148 174.700 -0.108 0.000 1.158 22 T CA -0.918 61.062 62.100 -0.200 0.000 1.007 22 T CB 0.434 69.240 68.868 -0.104 0.000 1.186 22 T HN 0.084 nan 8.240 nan 0.000 0.499 23 F N 1.521 121.471 119.950 -0.000 0.000 2.538 23 F HA 0.523 5.050 4.527 0.000 0.000 0.371 23 F C 1.341 177.144 175.800 0.005 0.000 1.087 23 F CA -0.382 57.621 58.000 0.005 0.000 1.250 23 F CB 0.126 39.133 39.000 0.012 0.000 1.110 23 F HN 0.409 nan 8.300 nan 0.000 0.570 24 R N 0.679 121.300 120.500 0.201 0.000 2.795 24 R HA 0.734 5.074 4.340 0.000 0.000 0.275 24 R C -0.699 175.652 176.300 0.086 0.000 0.981 24 R CA -0.966 55.197 56.100 0.105 0.000 0.917 24 R CB 2.493 32.825 30.300 0.054 0.000 1.202 24 R HN 0.656 nan 8.270 nan 0.000 0.469 25 T N -0.021 114.569 114.554 0.059 0.000 2.889 25 T HA 0.774 5.124 4.350 0.000 0.000 0.315 25 T C -1.965 172.757 174.700 0.037 0.000 1.291 25 T CA -0.451 61.686 62.100 0.063 0.000 1.028 25 T CB 1.676 70.606 68.868 0.104 0.000 1.235 25 T HN 0.691 nan 8.240 nan 0.000 0.491 26 A N 2.247 125.102 122.820 0.059 0.000 2.547 26 A HA 0.786 5.106 4.320 0.000 0.000 0.297 26 A C -0.707 176.934 177.584 0.096 0.000 1.056 26 A CA -0.650 51.420 52.037 0.055 0.000 0.688 26 A CB 1.984 20.995 19.000 0.018 0.000 1.282 26 A HN 0.780 nan 8.150 nan 0.000 0.400 27 T N 0.868 115.505 114.554 0.138 0.000 2.886 27 T HA 0.789 5.139 4.350 0.000 0.000 0.292 27 T C -0.216 174.553 174.700 0.116 0.000 1.012 27 T CA 0.257 62.432 62.100 0.125 0.000 0.982 27 T CB 1.653 70.615 68.868 0.156 0.000 1.018 27 T HN 1.692 nan 8.240 nan 0.000 0.451 28 A N 2.625 125.485 122.820 0.066 0.000 2.530 28 A HA 0.979 5.299 4.320 0.000 0.000 0.288 28 A C -1.071 176.516 177.584 0.006 0.000 1.172 28 A CA -0.937 51.132 52.037 0.054 0.000 0.733 28 A CB 1.641 20.661 19.000 0.033 0.000 1.320 28 A HN 0.894 nan 8.150 nan 0.000 0.419 29 E N -0.805 119.386 120.200 -0.014 0.000 2.433 29 E HA 0.799 5.149 4.350 0.000 0.000 0.278 29 E C -0.842 175.668 176.600 -0.151 0.000 0.976 29 E CA -0.837 55.486 56.400 -0.128 0.000 0.793 29 E CB 2.067 31.662 29.700 -0.174 0.000 1.311 29 E HN 1.566 nan 8.360 nan 0.000 0.460 30 A N 0.895 123.516 122.820 -0.332 0.000 2.606 30 A HA 0.735 5.055 4.320 0.000 0.000 0.293 30 A C -1.916 175.394 177.584 -0.457 0.000 1.082 30 A CA -0.804 51.108 52.037 -0.209 0.000 0.685 30 A CB 1.049 20.004 19.000 -0.074 0.000 1.284 30 A HN 0.453 nan 8.150 nan 0.000 0.408 31 F N -0.155 119.811 119.950 0.026 0.000 2.576 31 F HA 0.645 5.172 4.527 0.000 0.000 0.313 31 F C -0.171 175.647 175.800 0.031 0.000 1.078 31 F CA -0.806 57.210 58.000 0.027 0.000 0.921 31 F CB 2.619 41.633 39.000 0.024 0.000 1.232 31 F HN 0.294 nan 8.300 nan 0.000 0.459 32 V N 2.292 122.340 119.914 0.224 0.000 2.376 32 V HA 0.327 4.447 4.120 0.000 0.000 0.287 32 V C -0.550 175.632 176.094 0.147 0.000 1.015 32 V CA -0.883 61.511 62.300 0.157 0.000 0.834 32 V CB 1.243 33.140 31.823 0.124 0.000 1.001 32 V HN 0.557 nan 8.190 nan 0.000 0.428 33 E N 5.002 125.275 120.200 0.122 0.000 2.316 33 E HA 0.417 4.767 4.350 0.000 0.000 0.275 33 E C -0.582 176.065 176.600 0.077 0.000 1.029 33 E CA -0.088 56.363 56.400 0.085 0.000 0.871 33 E CB 1.641 31.376 29.700 0.058 0.000 1.022 33 E HN 0.497 nan 8.360 nan 0.000 0.418 34 L N 1.899 123.159 121.223 0.061 0.000 2.331 34 L HA 0.370 4.710 4.340 0.000 0.000 0.275 34 L C 0.948 177.839 176.870 0.034 0.000 1.022 34 L CA -0.854 54.015 54.840 0.048 0.000 0.812 34 L CB 1.465 43.548 42.059 0.041 0.000 1.257 34 L HN 0.503 nan 8.230 nan 0.000 0.435 35 T N -2.964 111.607 114.554 0.028 0.000 2.881 35 T HA 0.155 4.505 4.350 0.000 0.000 0.278 35 T C 0.762 175.471 174.700 0.014 0.000 0.982 35 T CA -0.597 61.515 62.100 0.020 0.000 0.989 35 T CB 1.776 70.654 68.868 0.018 0.000 1.058 35 T HN 0.606 nan 8.240 nan 0.000 0.529 36 E N 0.458 120.664 120.200 0.011 0.000 2.110 36 E HA -0.139 4.211 4.350 0.000 0.000 0.193 36 E C 1.808 178.410 176.600 0.005 0.000 0.988 36 E CA 1.523 57.928 56.400 0.008 0.000 0.804 36 E CB -0.387 29.317 29.700 0.006 0.000 0.745 36 E HN 0.794 nan 8.360 nan 0.000 0.458 37 E N -0.145 120.056 120.200 0.003 0.000 2.072 37 E HA -0.059 4.291 4.350 0.000 0.000 0.191 37 E C 1.944 178.541 176.600 -0.005 0.000 0.985 37 E CA 1.351 57.750 56.400 -0.002 0.000 0.801 37 E CB -0.371 29.326 29.700 -0.004 0.000 0.750 37 E HN 0.370 nan 8.360 nan 0.000 0.452 38 A N 0.802 123.619 122.820 -0.004 0.000 1.930 38 A HA -0.099 4.221 4.320 0.000 0.000 0.217 38 A C 2.155 179.738 177.584 -0.001 0.000 1.175 38 A CA 0.822 52.854 52.037 -0.008 0.000 0.627 38 A CB -0.584 18.413 19.000 -0.005 0.000 0.815 38 A HN 0.259 nan 8.150 nan 0.000 0.443 39 L N -0.410 120.817 121.223 0.006 0.000 2.017 39 L HA -0.171 4.169 4.340 0.000 0.000 0.208 39 L C 2.700 179.573 176.870 0.005 0.000 1.073 39 L CA 1.931 56.776 54.840 0.010 0.000 0.745 39 L CB -0.322 41.744 42.059 0.013 0.000 0.894 39 L HN 0.383 nan 8.230 nan 0.000 0.432 40 S N -0.108 115.594 115.700 0.003 0.000 2.356 40 S HA -0.180 4.290 4.470 0.000 0.000 0.223 40 S C 2.059 176.658 174.600 -0.002 0.000 1.032 40 S CA 1.202 59.402 58.200 0.001 0.000 1.005 40 S CB -0.352 62.848 63.200 -0.001 0.000 0.867 40 S HN 0.621 nan 8.310 nan 0.000 0.449 41 A N 1.482 124.298 122.820 -0.006 0.000 1.883 41 A HA -0.102 4.218 4.320 0.000 0.000 0.217 41 A C 2.132 179.712 177.584 -0.007 0.000 1.186 41 A CA 1.588 53.620 52.037 -0.009 0.000 0.624 41 A CB -0.847 18.143 19.000 -0.017 0.000 0.822 41 A HN 0.416 nan 8.150 nan 0.000 0.444 42 L N 0.304 121.524 121.223 -0.005 0.000 2.042 42 L HA -0.175 4.165 4.340 0.000 0.000 0.210 42 L C 2.115 178.985 176.870 0.001 0.000 1.076 42 L CA 2.466 57.306 54.840 -0.001 0.000 0.749 42 L CB -0.712 41.350 42.059 0.004 0.000 0.893 42 L HN 0.542 nan 8.230 nan 0.000 0.432 43 E N -0.822 119.379 120.200 0.002 0.000 2.338 43 E HA -0.197 4.153 4.350 0.000 0.000 0.197 43 E C 1.555 178.155 176.600 0.001 0.000 1.007 43 E CA 0.757 57.159 56.400 0.003 0.000 0.849 43 E CB 0.007 29.709 29.700 0.004 0.000 0.774 43 E HN 0.471 nan 8.360 nan 0.000 0.506 44 K N -0.875 119.524 120.400 -0.001 0.000 2.374 44 K HA 0.113 4.433 4.320 0.000 0.000 0.196 44 K C 0.811 177.409 176.600 -0.003 0.000 1.023 44 K CA 0.411 56.696 56.287 -0.002 0.000 1.103 44 K CB 1.169 33.667 32.500 -0.003 0.000 0.848 44 K HN 0.191 nan 8.250 nan 0.000 0.528 45 G N -0.218 108.580 108.800 -0.003 0.000 2.184 45 G HA2 -0.086 3.874 3.960 0.000 0.000 0.206 45 G HA3 -0.086 3.874 3.960 0.000 0.000 0.206 45 G C 0.426 175.322 174.900 -0.006 0.000 0.995 45 G CA -0.361 44.736 45.100 -0.004 0.000 0.651 45 G HN 0.665 nan 8.290 nan 0.000 0.511 46 G N -2.014 106.781 108.800 -0.009 0.000 2.352 46 G HA2 0.291 4.251 3.960 0.000 0.000 0.324 46 G HA3 0.291 4.251 3.960 0.000 0.000 0.324 46 G C 0.743 175.633 174.900 -0.017 0.000 1.249 46 G CA 1.188 46.280 45.100 -0.014 0.000 1.053 46 G HN 1.748 nan 8.290 nan 0.000 0.492 47 V N -2.384 117.516 119.914 -0.023 0.000 3.621 47 V HA 0.640 4.760 4.120 0.000 0.000 0.285 47 V C 1.651 177.733 176.094 -0.019 0.000 1.346 47 V CA 1.606 63.891 62.300 -0.024 0.000 1.104 47 V CB -0.092 31.709 31.823 -0.035 0.000 0.913 47 V HN 2.989 nan 8.190 nan 0.000 0.432 48 G N 0.865 109.656 108.800 -0.016 0.000 2.229 48 G HA2 -0.205 3.756 3.960 0.000 0.000 0.189 48 G HA3 -0.205 3.756 3.960 0.000 0.000 0.189 48 G C 0.669 175.562 174.900 -0.012 0.000 1.000 48 G CA 0.184 45.276 45.100 -0.012 0.000 0.663 48 G HN 0.468 nan 8.290 nan 0.000 0.493 49 K N 0.648 121.039 120.400 -0.014 0.000 2.404 49 K HA 0.481 4.801 4.320 0.000 0.000 0.194 49 K C 1.187 177.782 176.600 -0.009 0.000 1.023 49 K CA 0.720 57.000 56.287 -0.012 0.000 1.094 49 K CB 0.526 33.017 32.500 -0.016 0.000 0.841 49 K HN 1.300 nan 8.250 nan 0.000 0.523 50 G N 1.295 110.089 108.800 -0.009 0.000 2.408 50 G HA2 -0.180 3.780 3.960 0.000 0.000 0.682 50 G HA3 -0.180 3.780 3.960 0.000 0.000 0.682 50 G C -1.736 173.160 174.900 -0.006 0.000 1.303 50 G CA -0.974 44.122 45.100 -0.006 0.000 0.966 50 G HN 0.123 nan 8.290 nan 0.000 0.560 51 D N 0.874 121.272 120.400 -0.004 0.000 2.389 51 D HA 0.263 4.903 4.640 0.000 0.000 0.263 51 D C -0.706 175.593 176.300 -0.002 0.000 1.255 51 D CA -1.072 52.926 54.000 -0.003 0.000 0.914 51 D CB 1.333 42.132 40.800 -0.001 0.000 1.116 51 D HN 0.002 nan 8.370 nan 0.000 0.502 52 P HA -0.129 nan 4.420 nan 0.000 0.215 52 P C 1.672 178.974 177.300 0.004 0.000 1.157 52 P CA 0.956 64.056 63.100 -0.001 0.000 0.868 52 P CB 0.216 31.915 31.700 -0.002 0.000 0.788 53 L N -1.545 119.680 121.223 0.004 0.000 2.093 53 L HA -0.112 4.228 4.340 0.000 0.000 0.208 53 L C 2.357 179.227 176.870 0.001 0.000 1.085 53 L CA 1.200 56.042 54.840 0.004 0.000 0.755 53 L CB -1.236 40.825 42.059 0.003 0.000 0.904 53 L HN -0.121 nan 8.230 nan 0.000 0.435 54 V N -0.291 119.624 119.914 0.001 0.000 2.307 54 V HA -0.218 3.902 4.120 0.000 0.000 0.245 54 V C 2.503 178.598 176.094 0.001 0.000 1.045 54 V CA 1.488 63.789 62.300 0.000 0.000 1.024 54 V CB -0.200 31.623 31.823 0.000 0.000 0.651 54 V HN 0.186 nan 8.190 nan 0.000 0.449 55 V N 0.396 120.312 119.914 0.002 0.000 2.343 55 V HA -0.238 3.882 4.120 0.000 0.000 0.247 55 V C 2.700 178.798 176.094 0.006 0.000 1.051 55 V CA 1.960 64.263 62.300 0.004 0.000 1.036 55 V CB -1.207 30.619 31.823 0.004 0.000 0.654 55 V HN 0.550 nan 8.190 nan 0.000 0.451 56 A N -0.735 122.089 122.820 0.007 0.000 1.902 56 A HA -0.268 4.052 4.320 0.000 0.000 0.217 56 A C 2.272 179.858 177.584 0.003 0.000 1.181 56 A CA 1.876 53.918 52.037 0.009 0.000 0.623 56 A CB -0.543 18.464 19.000 0.012 0.000 0.818 56 A HN 0.503 nan 8.150 nan 0.000 0.443 57 Q N -0.639 119.161 119.800 -0.000 0.000 2.084 57 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 57 Q C 1.998 177.997 176.000 -0.002 0.000 0.978 57 Q CA 1.754 57.555 55.803 -0.004 0.000 0.844 57 Q CB -0.283 28.452 28.738 -0.005 0.000 0.898 57 Q HN 0.540 nan 8.270 nan 0.000 0.426 58 L N 0.616 121.839 121.223 0.000 0.000 2.109 58 L HA 0.013 4.353 4.340 0.000 0.000 0.207 58 L C 2.256 179.128 176.870 0.003 0.000 1.086 58 L CA 1.801 56.642 54.840 0.001 0.000 0.760 58 L CB -0.692 41.368 42.059 0.002 0.000 0.910 58 L HN 0.180 nan 8.230 nan 0.000 0.437 59 A N -0.698 122.124 122.820 0.004 0.000 1.972 59 A HA -0.066 4.254 4.320 0.000 0.000 0.219 59 A C 2.295 179.882 177.584 0.004 0.000 1.169 59 A CA 1.423 53.463 52.037 0.006 0.000 0.635 59 A CB -1.378 17.628 19.000 0.011 0.000 0.810 59 A HN 0.503 nan 8.150 nan 0.000 0.446 60 G N 0.044 108.844 108.800 0.002 0.000 2.402 60 G HA2 -0.148 3.812 3.960 0.000 0.000 0.216 60 G HA3 -0.148 3.812 3.960 0.000 0.000 0.216 60 G C 1.510 176.410 174.900 -0.000 0.000 1.162 60 G CA 1.046 46.145 45.100 -0.001 0.000 0.777 60 G HN 0.474 nan 8.290 nan 0.000 0.539 61 I N 0.363 120.933 120.570 0.000 0.000 2.226 61 I HA -0.122 4.048 4.170 0.000 0.000 0.245 61 I C 2.691 178.810 176.117 0.003 0.000 1.100 61 I CA 0.673 61.974 61.300 0.002 0.000 1.374 61 I CB -0.183 37.818 38.000 0.001 0.000 1.057 61 I HN 0.123 nan 8.210 nan 0.000 0.413 62 L N 0.448 121.673 121.223 0.003 0.000 2.046 62 L HA -0.189 4.151 4.340 0.000 0.000 0.208 62 L C 2.834 179.706 176.870 0.004 0.000 1.077 62 L CA 1.287 56.130 54.840 0.004 0.000 0.747 62 L CB -0.700 41.361 42.059 0.004 0.000 0.896 62 L HN 0.236 nan 8.230 nan 0.000 0.432 63 A N 0.008 122.830 122.820 0.004 0.000 1.933 63 A HA -0.153 4.167 4.320 0.000 0.000 0.218 63 A C 2.552 180.137 177.584 0.003 0.000 1.175 63 A CA 1.584 53.623 52.037 0.003 0.000 0.628 63 A CB -0.628 18.373 19.000 0.002 0.000 0.814 63 A HN 0.400 nan 8.150 nan 0.000 0.444 64 A N 0.075 122.898 122.820 0.004 0.000 1.883 64 A HA -0.214 4.106 4.320 0.000 0.000 0.217 64 A C 2.106 179.694 177.584 0.007 0.000 1.186 64 A CA 1.904 53.944 52.037 0.006 0.000 0.624 64 A CB -0.482 18.522 19.000 0.007 0.000 0.822 64 A HN 0.532 nan 8.150 nan 0.000 0.444 65 K N -0.461 119.943 120.400 0.007 0.000 2.209 65 K HA -0.091 4.229 4.320 0.000 0.000 0.204 65 K C 1.431 178.035 176.600 0.007 0.000 1.048 65 K CA 1.417 57.709 56.287 0.008 0.000 0.940 65 K CB -0.104 32.401 32.500 0.008 0.000 0.729 65 K HN 0.420 nan 8.250 nan 0.000 0.451 66 K N 0.042 120.445 120.400 0.005 0.000 2.404 66 K HA 0.062 4.382 4.320 0.000 0.000 0.194 66 K C 1.464 178.065 176.600 0.002 0.000 1.023 66 K CA 0.213 56.502 56.287 0.003 0.000 1.094 66 K CB 0.433 32.934 32.500 0.002 0.000 0.841 66 K HN 0.020 nan 8.250 nan 0.000 0.523 67 T N 1.463 116.019 114.554 0.003 0.000 2.653 67 T HA -0.253 4.097 4.350 0.000 0.000 0.268 67 T C 2.021 176.720 174.700 -0.001 0.000 1.035 67 T CA 1.813 63.914 62.100 0.001 0.000 1.154 67 T CB -0.218 68.653 68.868 0.005 0.000 0.862 67 T HN 0.377 nan 8.240 nan 0.000 0.441 68 A N 1.169 123.991 122.820 0.002 0.000 2.070 68 A HA -0.145 4.175 4.320 0.000 0.000 0.220 68 A C 2.173 179.749 177.584 -0.013 0.000 1.159 68 A CA 1.547 53.581 52.037 -0.004 0.000 0.656 68 A CB -0.489 18.513 19.000 0.005 0.000 0.800 68 A HN 0.412 nan 8.150 nan 0.000 0.453 69 D N -0.499 119.896 120.400 -0.008 0.000 2.234 69 D HA 0.011 4.651 4.640 0.000 0.000 0.205 69 D C 1.768 178.061 176.300 -0.012 0.000 0.962 69 D CA 0.819 54.813 54.000 -0.010 0.000 0.855 69 D CB 0.138 40.935 40.800 -0.005 0.000 0.951 69 D HN 0.492 nan 8.370 nan 0.000 0.500 70 L N 0.096 121.312 121.223 -0.011 0.000 2.357 70 L HA 0.099 4.439 4.340 0.000 0.000 0.211 70 L C 0.601 177.461 176.870 -0.016 0.000 1.075 70 L CA 0.232 55.065 54.840 -0.012 0.000 0.830 70 L CB 0.464 42.518 42.059 -0.009 0.000 0.996 70 L HN -0.110 nan 8.230 nan 0.000 0.467 71 I N 0.878 121.436 120.570 -0.019 0.000 2.306 71 I HA 0.202 4.372 4.170 0.000 0.000 0.288 71 I C -1.438 174.658 176.117 -0.035 0.000 1.036 71 I CA -2.408 58.877 61.300 -0.024 0.000 1.221 71 I CB 0.437 38.424 38.000 -0.021 0.000 1.385 71 I HN -0.201 nan 8.210 nan 0.000 0.472 72 P HA -0.200 nan 4.420 nan 0.000 0.218 72 P C 1.386 178.645 177.300 -0.069 0.000 1.165 72 P CA 1.712 64.784 63.100 -0.045 0.000 0.922 72 P CB 0.247 31.924 31.700 -0.038 0.000 0.794 73 L N -2.522 118.655 121.223 -0.076 0.000 2.629 73 L HA 0.104 4.444 4.340 0.000 0.000 0.230 73 L C 0.556 177.321 176.870 -0.174 0.000 1.151 73 L CA -0.442 54.326 54.840 -0.121 0.000 0.924 73 L CB -0.642 41.363 42.059 -0.089 0.000 1.137 73 L HN 0.000 nan 8.230 nan 0.000 0.457 74 C N -0.048 119.182 119.300 -0.116 0.000 2.605 74 C HA 0.227 4.687 4.460 0.000 0.000 0.404 74 C C 0.763 175.676 174.990 -0.129 0.000 1.284 74 C CA -0.459 58.515 59.018 -0.073 0.000 2.199 74 C CB -0.106 27.626 27.740 -0.012 0.000 2.647 74 C HN 0.342 nan 8.230 nan 0.000 0.604 75 H N 1.788 120.851 119.070 -0.013 0.000 2.548 75 H HA 0.335 4.891 4.556 0.000 0.000 0.331 75 H C -2.207 173.116 175.328 -0.007 0.000 1.093 75 H CA -1.041 55.001 56.048 -0.010 0.000 1.367 75 H CB 0.048 29.803 29.762 -0.010 0.000 1.455 75 H HN 0.441 nan 8.280 nan 0.000 0.519 76 P HA 0.128 nan 4.420 nan 0.000 0.276 76 P C -0.707 176.632 177.300 0.066 0.000 1.243 76 P CA 0.056 63.191 63.100 0.058 0.000 0.768 76 P CB 0.610 32.332 31.700 0.036 0.000 0.856 77 L N 5.136 126.387 121.223 0.048 0.000 2.354 77 L HA 0.540 4.880 4.340 0.000 0.000 0.264 77 L C -2.047 174.839 176.870 0.027 0.000 1.008 77 L CA -2.119 52.742 54.840 0.036 0.000 0.819 77 L CB 2.356 44.435 42.059 0.033 0.000 1.339 77 L HN 0.249 nan 8.230 nan 0.000 0.420 78 P HA 0.240 nan 4.420 nan 0.000 0.256 78 P C -0.734 176.582 177.300 0.027 0.000 1.689 78 P CA -0.270 62.844 63.100 0.023 0.000 1.124 78 P CB 0.134 31.847 31.700 0.021 0.000 1.766 79 L N 2.823 124.061 121.223 0.025 0.000 2.455 79 L HA 0.074 4.414 4.340 0.000 0.000 0.272 79 L C 1.819 178.706 176.870 0.027 0.000 1.174 79 L CA 0.225 55.081 54.840 0.026 0.000 0.869 79 L CB 0.295 42.367 42.059 0.021 0.000 1.130 79 L HN 0.352 nan 8.230 nan 0.000 0.474 80 T N -1.780 112.794 114.554 0.032 0.000 3.001 80 T HA 0.296 4.646 4.350 0.000 0.000 0.251 80 T C 0.590 175.300 174.700 0.018 0.000 1.040 80 T CA 0.209 62.327 62.100 0.030 0.000 0.985 80 T CB 0.590 69.485 68.868 0.046 0.000 1.011 80 T HN 0.695 nan 8.240 nan 0.000 0.509 81 G N 0.229 109.040 108.800 0.017 0.000 2.766 81 G HA2 0.551 4.511 3.960 0.000 0.000 0.297 81 G HA3 0.551 4.511 3.960 0.000 0.000 0.297 81 G C -1.997 172.910 174.900 0.011 0.000 1.431 81 G CA -0.569 44.536 45.100 0.009 0.000 1.042 81 G HN 0.258 nan 8.290 nan 0.000 0.542 82 V N 1.854 121.773 119.914 0.007 0.000 2.655 82 V HA 0.576 4.696 4.120 0.000 0.000 0.301 82 V C -1.128 174.968 176.094 0.003 0.000 1.082 82 V CA -0.890 61.414 62.300 0.007 0.000 0.899 82 V CB 1.884 33.711 31.823 0.007 0.000 1.014 82 V HN 0.744 nan 8.190 nan 0.000 0.429 83 E N 3.265 123.467 120.200 0.003 0.000 2.234 83 E HA 0.713 5.063 4.350 0.000 0.000 0.266 83 E C -1.490 175.108 176.600 -0.003 0.000 0.877 83 E CA -0.496 55.903 56.400 -0.001 0.000 0.758 83 E CB 3.038 32.737 29.700 -0.001 0.000 1.170 83 E HN 0.398 nan 8.360 nan 0.000 0.415 84 V N 2.650 122.559 119.914 -0.007 0.000 2.709 84 V HA 0.503 4.623 4.120 0.000 0.000 0.308 84 V C -0.251 175.833 176.094 -0.016 0.000 1.062 84 V CA -0.837 61.455 62.300 -0.012 0.000 0.901 84 V CB 2.476 34.292 31.823 -0.011 0.000 1.003 84 V HN 0.500 nan 8.190 nan 0.000 0.425 85 R N 3.009 123.495 120.500 -0.024 0.000 2.476 85 R HA 0.789 5.129 4.340 0.000 0.000 0.305 85 R C -2.099 174.180 176.300 -0.035 0.000 0.965 85 R CA -0.367 55.718 56.100 -0.025 0.000 0.867 85 R CB 2.040 32.325 30.300 -0.025 0.000 1.176 85 R HN 0.539 nan 8.270 nan 0.000 0.447 86 V N 5.155 125.054 119.914 -0.025 0.000 2.409 86 V HA 0.337 4.457 4.120 0.000 0.000 0.290 86 V C -0.668 175.418 176.094 -0.014 0.000 1.017 86 V CA -0.628 61.656 62.300 -0.026 0.000 0.841 86 V CB 1.370 33.183 31.823 -0.017 0.000 1.003 86 V HN 0.892 nan 8.190 nan 0.000 0.426 87 E N 4.831 125.024 120.200 -0.013 0.000 2.367 87 E HA 0.636 4.986 4.350 0.000 0.000 0.273 87 E C -1.346 175.267 176.600 0.020 0.000 0.903 87 E CA -0.996 55.407 56.400 0.004 0.000 0.764 87 E CB 2.921 32.624 29.700 0.005 0.000 1.252 87 E HN 0.453 nan 8.360 nan 0.000 0.446 88 L N 3.163 124.400 121.223 0.025 0.000 2.281 88 L HA 0.313 4.653 4.340 0.000 0.000 0.285 88 L C -0.914 175.982 176.870 0.043 0.000 1.074 88 L CA -0.724 54.137 54.840 0.035 0.000 0.817 88 L CB 0.462 42.536 42.059 0.026 0.000 1.168 88 L HN 0.635 nan 8.230 nan 0.000 0.434 89 L N 6.480 127.740 121.223 0.061 0.000 2.407 89 L HA 0.204 4.544 4.340 0.000 0.000 0.261 89 L C 1.386 178.285 176.870 0.048 0.000 1.108 89 L CA -0.260 54.617 54.840 0.062 0.000 0.995 89 L CB 0.793 42.908 42.059 0.095 0.000 1.349 89 L HN 0.724 nan 8.230 nan 0.000 0.423 90 K N 1.993 122.413 120.400 0.034 0.000 2.034 90 K HA -0.274 4.046 4.320 0.000 0.000 0.214 90 K C 1.925 178.538 176.600 0.022 0.000 1.051 90 K CA 2.062 58.365 56.287 0.026 0.000 0.931 90 K CB 0.125 32.637 32.500 0.019 0.000 0.715 90 K HN 0.685 nan 8.250 nan 0.000 0.446 91 A N 1.150 123.982 122.820 0.020 0.000 1.940 91 A HA -0.185 4.135 4.320 0.000 0.000 0.219 91 A C 1.619 179.210 177.584 0.013 0.000 1.176 91 A CA 1.756 53.801 52.037 0.014 0.000 0.631 91 A CB -0.350 18.657 19.000 0.012 0.000 0.814 91 A HN 0.508 nan 8.150 nan 0.000 0.446 92 E N -0.594 119.618 120.200 0.019 0.000 2.489 92 E HA 0.042 4.392 4.350 0.000 0.000 0.193 92 E C -0.431 176.180 176.600 0.019 0.000 1.057 92 E CA -0.068 56.339 56.400 0.012 0.000 0.866 92 E CB -0.044 29.665 29.700 0.015 0.000 0.916 92 E HN 0.502 nan 8.360 nan 0.000 0.500 93 K N 0.834 121.250 120.400 0.027 0.000 3.278 93 K HA -0.235 4.085 4.320 0.000 0.000 0.270 93 K C -0.228 176.400 176.600 0.047 0.000 0.955 93 K CA 0.420 56.726 56.287 0.031 0.000 0.723 93 K CB -1.107 31.406 32.500 0.021 0.000 1.382 93 K HN 0.093 nan 8.250 nan 0.000 0.461 94 R N -0.029 120.512 120.500 0.068 0.000 2.668 94 R HA 0.448 4.788 4.340 0.000 0.000 0.272 94 R C -1.323 175.058 176.300 0.135 0.000 1.019 94 R CA -0.785 55.383 56.100 0.114 0.000 0.894 94 R CB 1.991 32.369 30.300 0.130 0.000 1.228 94 R HN 0.009 nan 8.270 nan 0.000 0.460 95 V N 3.998 124.000 119.914 0.146 0.000 2.398 95 V HA 0.483 4.603 4.120 0.000 0.000 0.286 95 V C -0.125 176.029 176.094 0.100 0.000 1.026 95 V CA -0.583 61.777 62.300 0.099 0.000 0.868 95 V CB 1.486 33.347 31.823 0.064 0.000 0.982 95 V HN 0.646 nan 8.190 nan 0.000 0.443 96 R N 4.569 125.084 120.500 0.025 0.000 2.393 96 R HA 0.733 5.073 4.340 0.000 0.000 0.310 96 R C -1.442 174.733 176.300 -0.208 0.000 0.968 96 R CA -0.566 55.419 56.100 -0.193 0.000 0.867 96 R CB 1.213 31.444 30.300 -0.116 0.000 1.124 96 R HN 0.651 nan 8.270 nan 0.000 0.450 97 I N 2.549 122.928 120.570 -0.319 0.000 2.465 97 I HA 0.339 4.509 4.170 0.000 0.000 0.291 97 I C -0.462 175.533 176.117 -0.203 0.000 1.014 97 I CA -0.397 60.789 61.300 -0.190 0.000 1.093 97 I CB 2.022 39.943 38.000 -0.131 0.000 1.267 97 I HN 0.601 nan 8.210 nan 0.000 0.431 98 E N 4.862 124.990 120.200 -0.119 0.000 2.272 98 E HA 0.837 5.187 4.350 0.000 0.000 0.269 98 E C -1.733 174.841 176.600 -0.043 0.000 0.877 98 E CA -0.911 55.439 56.400 -0.083 0.000 0.755 98 E CB 2.062 31.723 29.700 -0.064 0.000 1.192 98 E HN 0.714 nan 8.360 nan 0.000 0.422 99 A N 2.917 125.723 122.820 -0.023 0.000 2.422 99 A HA 0.649 4.969 4.320 0.000 0.000 0.302 99 A C -0.968 176.624 177.584 0.014 0.000 1.041 99 A CA -0.558 51.475 52.037 -0.007 0.000 0.708 99 A CB 2.112 21.107 19.000 -0.008 0.000 1.257 99 A HN 0.471 nan 8.150 nan 0.000 0.414 100 T N 1.656 116.220 114.554 0.018 0.000 2.841 100 T HA 0.583 4.933 4.350 0.000 0.000 0.285 100 T C -0.767 173.950 174.700 0.028 0.000 0.991 100 T CA -0.300 61.821 62.100 0.034 0.000 0.966 100 T CB 1.290 70.180 68.868 0.037 0.000 0.962 100 T HN 0.558 nan 8.240 nan 0.000 0.438 101 V N 4.010 123.945 119.914 0.034 0.000 2.680 101 V HA 0.622 4.742 4.120 0.000 0.000 0.309 101 V C -0.302 175.813 176.094 0.035 0.000 1.052 101 V CA -0.914 61.403 62.300 0.027 0.000 0.908 101 V CB 2.107 33.944 31.823 0.022 0.000 1.001 101 V HN 0.745 nan 8.190 nan 0.000 0.431 102 K N 1.427 121.846 120.400 0.032 0.000 2.443 102 K HA 0.875 5.195 4.320 0.000 0.000 0.251 102 K C -0.771 175.858 176.600 0.048 0.000 0.972 102 K CA -0.673 55.639 56.287 0.041 0.000 0.833 102 K CB 2.469 34.984 32.500 0.027 0.000 1.317 102 K HN 0.763 nan 8.250 nan 0.000 0.441 103 T N 0.036 114.634 114.554 0.073 0.000 2.677 103 T HA 0.313 4.663 4.350 0.000 0.000 0.305 103 T C -1.977 172.803 174.700 0.133 0.000 1.569 103 T CA -0.827 61.322 62.100 0.082 0.000 0.984 103 T CB 1.129 70.027 68.868 0.051 0.000 1.629 103 T HN 0.480 nan 8.240 nan 0.000 0.494 104 K N 1.398 121.863 120.400 0.109 0.000 2.626 104 K HA 0.743 5.063 4.320 0.000 0.000 0.223 104 K C -0.779 175.831 176.600 0.017 0.000 0.992 104 K CA -0.623 55.718 56.287 0.089 0.000 1.024 104 K CB 1.347 33.913 32.500 0.110 0.000 1.225 104 K HN 0.728 nan 8.250 nan 0.000 0.498 105 A N 1.688 124.505 122.820 -0.006 0.000 2.534 105 A HA 0.425 4.745 4.320 0.000 0.000 0.300 105 A C -0.423 177.128 177.584 -0.056 0.000 1.223 105 A CA -0.656 51.363 52.037 -0.031 0.000 0.666 105 A CB 0.763 19.749 19.000 -0.023 0.000 1.316 105 A HN 0.480 nan 8.150 nan 0.000 0.468 106 E N -0.059 120.094 120.200 -0.079 0.000 2.442 106 E HA 0.197 4.547 4.350 0.000 0.000 0.195 106 E C -0.134 176.391 176.600 -0.125 0.000 1.030 106 E CA 1.140 57.480 56.400 -0.100 0.000 0.869 106 E CB 0.306 29.939 29.700 -0.112 0.000 0.857 106 E HN 0.582 nan 8.360 nan 0.000 0.505 107 T N -0.823 113.651 114.554 -0.133 0.000 2.906 107 T HA 0.619 4.969 4.350 0.000 0.000 0.295 107 T C 0.471 175.131 174.700 -0.067 0.000 1.061 107 T CA -0.705 61.313 62.100 -0.135 0.000 1.000 107 T CB 1.797 70.514 68.868 -0.251 0.000 1.103 107 T HN 0.098 nan 8.240 nan 0.000 0.486 108 G N -0.026 108.745 108.800 -0.049 0.000 2.683 108 G HA2 0.433 4.393 3.960 0.000 0.000 0.260 108 G HA3 0.433 4.393 3.960 0.000 0.000 0.260 108 G C 0.542 175.434 174.900 -0.013 0.000 1.238 108 G CA -0.203 44.880 45.100 -0.028 0.000 0.934 108 G HN 1.190 nan 8.290 nan 0.000 0.534 109 V N -2.636 117.274 119.914 -0.007 0.000 2.909 109 V HA 0.327 4.447 4.120 0.000 0.000 0.362 109 V C 1.015 177.107 176.094 -0.004 0.000 1.356 109 V CA -0.111 62.191 62.300 0.003 0.000 1.195 109 V CB 0.051 31.883 31.823 0.015 0.000 1.256 109 V HN 0.560 nan 8.190 nan 0.000 0.567 110 E N 0.696 120.882 120.200 -0.023 0.000 2.085 110 E HA -0.124 4.226 4.350 0.000 0.000 0.194 110 E C 1.972 178.557 176.600 -0.025 0.000 0.994 110 E CA 1.808 58.186 56.400 -0.036 0.000 0.801 110 E CB -0.281 29.369 29.700 -0.083 0.000 0.743 110 E HN 0.429 nan 8.360 nan 0.000 0.453 111 M N 0.437 120.025 119.600 -0.020 0.000 2.159 111 M HA -0.126 4.354 4.480 0.000 0.000 0.263 111 M C 1.854 178.151 176.300 -0.005 0.000 1.063 111 M CA 1.454 56.746 55.300 -0.014 0.000 1.110 111 M CB -0.772 31.824 32.600 -0.007 0.000 1.374 111 M HN 0.015 nan 8.290 nan 0.000 0.411 112 E N 0.499 120.700 120.200 0.002 0.000 2.110 112 E HA -0.064 4.286 4.350 0.000 0.000 0.193 112 E C 2.136 178.738 176.600 0.005 0.000 0.988 112 E CA 1.640 58.043 56.400 0.006 0.000 0.804 112 E CB -0.382 29.325 29.700 0.011 0.000 0.745 112 E HN 0.507 nan 8.360 nan 0.000 0.458 113 A N 0.428 123.252 122.820 0.006 0.000 1.873 113 A HA -0.147 4.173 4.320 0.000 0.000 0.215 113 A C 2.083 179.669 177.584 0.003 0.000 1.186 113 A CA 1.312 53.355 52.037 0.009 0.000 0.616 113 A CB -0.314 18.699 19.000 0.021 0.000 0.823 113 A HN 0.119 nan 8.150 nan 0.000 0.442 114 M N -0.304 119.295 119.600 -0.001 0.000 2.117 114 M HA -0.114 4.366 4.480 0.000 0.000 0.262 114 M C 2.209 178.506 176.300 -0.006 0.000 1.065 114 M CA 2.050 57.347 55.300 -0.004 0.000 1.114 114 M CB -1.864 30.730 32.600 -0.011 0.000 1.361 114 M HN 0.434 nan 8.290 nan 0.000 0.408 115 T N 1.157 115.707 114.554 -0.006 0.000 2.746 115 T HA -0.054 4.296 4.350 0.000 0.000 0.267 115 T C 1.913 176.610 174.700 -0.004 0.000 1.039 115 T CA 1.555 63.651 62.100 -0.005 0.000 1.142 115 T CB -0.318 68.548 68.868 -0.004 0.000 0.866 115 T HN 0.486 nan 8.240 nan 0.000 0.444 116 A N 0.646 123.464 122.820 -0.004 0.000 1.883 116 A HA -0.150 4.170 4.320 0.000 0.000 0.217 116 A C 2.708 180.285 177.584 -0.010 0.000 1.186 116 A CA 1.657 53.692 52.037 -0.005 0.000 0.624 116 A CB -1.327 17.671 19.000 -0.003 0.000 0.822 116 A HN 0.634 nan 8.150 nan 0.000 0.444 117 C N -1.174 118.117 119.300 -0.015 0.000 2.446 117 C HA 0.105 4.565 4.460 0.000 0.000 0.277 117 C C 3.335 178.313 174.990 -0.020 0.000 1.275 117 C CA 0.692 59.694 59.018 -0.028 0.000 1.727 117 C CB -1.336 26.381 27.740 -0.039 0.000 2.010 117 C HN 0.706 nan 8.230 nan 0.000 0.486 118 A N 0.250 123.064 122.820 -0.011 0.000 1.902 118 A HA -0.092 4.228 4.320 0.000 0.000 0.217 118 A C 2.252 179.835 177.584 -0.002 0.000 1.181 118 A CA 2.114 54.147 52.037 -0.006 0.000 0.623 118 A CB -0.657 18.338 19.000 -0.007 0.000 0.818 118 A HN 0.378 nan 8.150 nan 0.000 0.443 119 V N -0.340 119.574 119.914 -0.000 0.000 2.453 119 V HA -0.148 3.972 4.120 0.000 0.000 0.247 119 V C 2.985 179.086 176.094 0.013 0.000 1.048 119 V CA 1.615 63.919 62.300 0.006 0.000 1.049 119 V CB -1.050 30.776 31.823 0.005 0.000 0.672 119 V HN 0.597 nan 8.190 nan 0.000 0.457 120 A N 0.182 123.005 122.820 0.005 0.000 1.933 120 A HA -0.074 4.246 4.320 0.000 0.000 0.218 120 A C 2.408 180.003 177.584 0.018 0.000 1.175 120 A CA 1.916 53.957 52.037 0.007 0.000 0.628 120 A CB -0.642 18.353 19.000 -0.007 0.000 0.814 120 A HN 0.542 nan 8.150 nan 0.000 0.444 121 A N -0.326 122.503 122.820 0.016 0.000 1.930 121 A HA 0.012 4.332 4.320 0.000 0.000 0.217 121 A C 2.119 179.745 177.584 0.071 0.000 1.175 121 A CA 1.368 53.427 52.037 0.036 0.000 0.627 121 A CB -0.543 18.471 19.000 0.022 0.000 0.815 121 A HN 0.459 nan 8.150 nan 0.000 0.443 122 L N -0.698 120.557 121.223 0.053 0.000 2.141 122 L HA -0.138 4.202 4.340 0.000 0.000 0.209 122 L C 2.650 179.597 176.870 0.129 0.000 1.094 122 L CA 1.615 56.502 54.840 0.078 0.000 0.763 122 L CB -0.561 41.518 42.059 0.034 0.000 0.908 122 L HN 0.339 nan 8.230 nan 0.000 0.437 123 T N -1.074 113.529 114.554 0.081 0.000 2.857 123 T HA -0.100 4.250 4.350 0.000 0.000 0.266 123 T C 2.005 176.746 174.700 0.068 0.000 1.048 123 T CA 0.907 63.047 62.100 0.067 0.000 1.139 123 T CB -0.026 68.865 68.868 0.037 0.000 0.874 123 T HN 0.035 nan 8.240 nan 0.000 0.455 124 V N 0.749 120.707 119.914 0.073 0.000 2.343 124 V HA -0.184 3.936 4.120 0.000 0.000 0.247 124 V C 2.017 178.157 176.094 0.076 0.000 1.051 124 V CA 1.609 63.946 62.300 0.061 0.000 1.036 124 V CB -0.689 31.173 31.823 0.065 0.000 0.654 124 V HN 0.509 nan 8.190 nan 0.000 0.451 125 Y N 1.491 121.798 120.300 0.011 0.000 2.128 125 Y HA -0.298 4.252 4.550 0.000 0.000 0.284 125 Y C 2.366 178.271 175.900 0.009 0.000 1.154 125 Y CA 2.282 60.389 58.100 0.012 0.000 1.149 125 Y CB -0.475 37.993 38.460 0.013 0.000 0.976 125 Y HN 0.431 nan 8.280 nan 0.000 0.505 126 D N -0.703 119.741 120.400 0.073 0.000 2.149 126 D HA -0.197 4.443 4.640 0.000 0.000 0.198 126 D C 1.811 178.068 176.300 -0.072 0.000 0.990 126 D CA 1.639 55.636 54.000 -0.006 0.000 0.839 126 D CB -0.076 40.762 40.800 0.063 0.000 0.948 126 D HN 0.263 nan 8.370 nan 0.000 0.460 127 M N -0.473 119.099 119.600 -0.045 0.000 2.562 127 M HA 0.111 4.591 4.480 0.000 0.000 0.257 127 M C 1.179 177.437 176.300 -0.070 0.000 1.099 127 M CA 0.696 55.970 55.300 -0.044 0.000 1.099 127 M CB 0.018 32.608 32.600 -0.016 0.000 1.427 127 M HN 0.199 nan 8.290 nan 0.000 0.489 128 L N -0.687 120.464 121.223 -0.120 0.000 3.174 128 L HA 0.071 4.411 4.340 0.000 0.000 0.283 128 L C 1.884 178.635 176.870 -0.199 0.000 1.187 128 L CA -0.053 54.713 54.840 -0.124 0.000 1.018 128 L CB 0.100 42.110 42.059 -0.080 0.000 1.433 128 L HN 0.225 nan 8.230 nan 0.000 0.593 129 K N 0.973 121.162 120.400 -0.352 0.000 2.360 129 K HA -0.054 4.266 4.320 0.000 0.000 0.201 129 K C 1.751 178.225 176.600 -0.209 0.000 1.046 129 K CA 1.256 57.283 56.287 -0.434 0.000 0.945 129 K CB -0.207 31.846 32.500 -0.744 0.000 0.750 129 K HN 0.189 nan 8.250 nan 0.000 0.464 130 A N 1.525 124.259 122.820 -0.144 0.000 2.015 130 A HA 0.034 4.354 4.320 0.000 0.000 0.219 130 A C 2.382 179.927 177.584 -0.066 0.000 1.163 130 A CA 1.452 53.439 52.037 -0.083 0.000 0.646 130 A CB -0.496 18.466 19.000 -0.062 0.000 0.806 130 A HN 0.504 nan 8.150 nan 0.000 0.448 131 A N -1.531 121.245 122.820 -0.073 0.000 1.903 131 A HA 0.383 4.703 4.320 0.000 0.000 0.213 131 A C 0.948 178.506 177.584 -0.043 0.000 1.185 131 A CA 1.206 53.214 52.037 -0.048 0.000 0.628 131 A CB 0.030 19.005 19.000 -0.042 0.000 0.830 131 A HN 0.426 nan 8.150 nan 0.000 0.446 132 S N -1.294 114.368 115.700 -0.063 0.000 2.652 132 S HA 0.287 4.757 4.470 0.000 0.000 0.273 132 S C -0.153 174.415 174.600 -0.052 0.000 1.172 132 S CA -0.677 57.501 58.200 -0.036 0.000 1.009 132 S CB 1.688 64.883 63.200 -0.009 0.000 1.094 132 S HN 0.382 nan 8.310 nan 0.000 0.471 133 K N 1.422 121.816 120.400 -0.010 0.000 2.366 133 K HA 0.033 4.353 4.320 0.000 0.000 0.198 133 K C 1.802 178.510 176.600 0.181 0.000 1.044 133 K CA 0.665 56.983 56.287 0.051 0.000 0.973 133 K CB 0.011 32.553 32.500 0.069 0.000 0.767 133 K HN 0.688 nan 8.250 nan 0.000 0.475 134 G N 1.244 110.114 108.800 0.116 0.000 2.848 134 G HA2 -0.001 3.959 3.960 0.000 0.000 0.208 134 G HA3 -0.001 3.959 3.960 0.000 0.000 0.208 134 G C 0.453 175.444 174.900 0.152 0.000 1.152 134 G CA -0.242 44.930 45.100 0.121 0.000 0.789 134 G HN 0.064 nan 8.290 nan 0.000 0.531 135 L N 1.113 122.463 121.223 0.212 0.000 2.559 135 L HA 0.104 4.444 4.340 0.000 0.000 0.282 135 L C -0.060 176.943 176.870 0.222 0.000 1.232 135 L CA -0.039 54.934 54.840 0.221 0.000 0.885 135 L CB 0.832 43.043 42.059 0.253 0.000 1.131 135 L HN -0.163 nan 8.230 nan 0.000 0.498 136 V N 4.988 124.980 119.914 0.130 0.000 2.555 136 V HA 0.386 4.506 4.120 0.000 0.000 0.302 136 V C 0.198 176.336 176.094 0.073 0.000 1.038 136 V CA -0.511 61.830 62.300 0.069 0.000 0.887 136 V CB 2.010 33.861 31.823 0.046 0.000 0.991 136 V HN 0.468 nan 8.190 nan 0.000 0.434 137 I N 4.616 125.204 120.570 0.030 0.000 2.312 137 I HA 0.396 4.566 4.170 0.000 0.000 0.291 137 I C 0.429 176.584 176.117 0.062 0.000 1.031 137 I CA 0.363 61.693 61.300 0.050 0.000 1.293 137 I CB 1.305 39.308 38.000 0.005 0.000 1.403 137 I HN 0.794 nan 8.210 nan 0.000 0.484 138 S N 5.482 121.252 115.700 0.117 0.000 2.566 138 S HA 0.421 4.891 4.470 0.000 0.000 0.298 138 S C -0.368 174.354 174.600 0.203 0.000 1.083 138 S CA -0.658 57.613 58.200 0.118 0.000 0.978 138 S CB 2.069 65.317 63.200 0.080 0.000 1.073 138 S HN 0.580 nan 8.310 nan 0.000 0.491 139 Q N -0.059 119.833 119.800 0.154 0.000 2.453 139 Q HA -0.108 4.232 4.340 0.000 0.000 0.330 139 Q C -0.733 175.391 176.000 0.207 0.000 1.417 139 Q CA 0.423 56.346 55.803 0.200 0.000 0.902 139 Q CB -2.214 26.686 28.738 0.269 0.000 1.154 139 Q HN 0.720 nan 8.270 nan 0.000 0.395 140 V N 2.084 122.067 119.914 0.115 0.000 2.439 140 V HA 0.325 4.445 4.120 0.000 0.000 0.271 140 V C 0.983 177.123 176.094 0.075 0.000 1.040 140 V CA 0.481 62.824 62.300 0.071 0.000 1.002 140 V CB 0.560 32.405 31.823 0.035 0.000 1.000 140 V HN 0.440 nan 8.190 nan 0.000 0.477 141 R N 4.030 124.582 120.500 0.086 0.000 2.739 141 R HA 0.708 5.048 4.340 0.000 0.000 0.271 141 R C -1.669 174.697 176.300 0.109 0.000 1.010 141 R CA -1.126 55.035 56.100 0.101 0.000 0.897 141 R CB 1.659 32.046 30.300 0.144 0.000 1.236 141 R HN 0.426 nan 8.270 nan 0.000 0.466 142 L N 2.082 123.377 121.223 0.120 0.000 2.349 142 L HA 0.298 4.638 4.340 0.000 0.000 0.275 142 L C 0.103 177.193 176.870 0.367 0.000 1.115 142 L CA -0.132 54.805 54.840 0.161 0.000 0.820 142 L CB 1.087 43.150 42.059 0.005 0.000 1.135 142 L HN 0.827 nan 8.230 nan 0.000 0.445 143 L N 3.592 125.023 121.223 0.346 0.000 2.577 143 L HA 0.297 4.637 4.340 0.000 0.000 0.225 143 L C 0.273 177.385 176.870 0.404 0.000 1.053 143 L CA -0.171 54.863 54.840 0.324 0.000 0.866 143 L CB 0.065 42.234 42.059 0.184 0.000 1.132 143 L HN 0.619 nan 8.230 nan 0.000 0.486 144 H N 0.326 119.587 119.070 0.319 0.000 3.046 144 H HA 0.428 4.984 4.556 0.000 0.000 0.361 144 H C -1.729 173.778 175.328 0.299 0.000 1.235 144 H CA -0.633 55.589 56.048 0.290 0.000 1.146 144 H CB 2.896 32.733 29.762 0.124 0.000 1.859 144 H HN -0.106 nan 8.280 nan 0.000 0.548 145 K N 2.780 122.920 120.400 -0.433 0.000 2.557 145 K HA 0.717 5.037 4.320 0.000 0.000 0.261 145 K C -2.356 173.997 176.600 -0.411 0.000 0.932 145 K CA -0.331 55.781 56.287 -0.292 0.000 0.829 145 K CB 2.245 34.719 32.500 -0.042 0.000 1.358 145 K HN 0.695 nan 8.250 nan 0.000 0.430 146 A N 0.986 123.682 122.820 -0.206 0.000 2.601 146 A HA 0.755 5.075 4.320 0.000 0.000 0.291 146 A C 0.364 177.955 177.584 0.011 0.000 1.075 146 A CA -0.069 51.926 52.037 -0.069 0.000 0.671 146 A CB 0.930 19.925 19.000 -0.009 0.000 1.277 146 A HN 1.583 nan 8.150 nan 0.000 0.417 147 G N -1.095 107.731 108.800 0.043 0.000 2.254 147 G HA2 0.175 4.135 3.960 0.000 0.000 0.225 147 G HA3 0.175 4.135 3.960 0.000 0.000 0.225 147 G C 1.170 176.085 174.900 0.026 0.000 1.003 147 G CA 0.870 46.005 45.100 0.059 0.000 0.622 147 G HN 2.156 nan 8.290 nan 0.000 0.507 148 G N -0.355 108.451 108.800 0.009 0.000 2.641 148 G HA2 0.530 4.490 3.960 0.000 0.000 0.239 148 G HA3 0.530 4.490 3.960 0.000 0.000 0.239 148 G C 0.900 175.799 174.900 -0.002 0.000 1.402 148 G CA 0.794 45.890 45.100 -0.006 0.000 1.046 148 G HN 0.397 nan 8.290 nan 0.000 0.565 149 K N -0.210 120.184 120.400 -0.009 0.000 2.002 149 K HA -0.108 4.212 4.320 0.000 0.000 0.209 149 K C 2.594 179.199 176.600 0.009 0.000 1.048 149 K CA 2.049 58.333 56.287 -0.004 0.000 0.930 149 K CB -0.501 31.993 32.500 -0.011 0.000 0.714 149 K HN 0.384 nan 8.250 nan 0.000 0.438 150 S N -0.386 115.321 115.700 0.012 0.000 2.660 150 S HA 0.181 4.651 4.470 0.000 0.000 0.228 150 S C 1.132 175.764 174.600 0.053 0.000 0.966 150 S CA 0.125 58.344 58.200 0.033 0.000 0.940 150 S CB -1.009 62.210 63.200 0.032 0.000 0.773 150 S HN 0.607 nan 8.310 nan 0.000 0.535 151 G N 1.667 110.492 108.800 0.041 0.000 2.564 151 G HA2 -0.284 3.676 3.960 0.000 0.000 0.273 151 G HA3 -0.284 3.676 3.960 0.000 0.000 0.273 151 G C -0.507 174.433 174.900 0.067 0.000 1.242 151 G CA -0.081 45.049 45.100 0.050 0.000 0.951 151 G HN 0.448 nan 8.290 nan 0.000 0.564 152 E N -0.085 120.161 120.200 0.076 0.000 2.376 152 E HA 0.315 4.665 4.350 0.000 0.000 0.266 152 E C -0.820 175.863 176.600 0.138 0.000 1.009 152 E CA 0.205 56.657 56.400 0.087 0.000 0.902 152 E CB 0.894 30.660 29.700 0.109 0.000 0.972 152 E HN 0.456 nan 8.360 nan 0.000 0.439 153 W N 4.333 125.593 121.300 -0.066 0.000 2.785 153 W HA 0.360 5.021 4.660 0.000 0.000 0.333 153 W C -0.845 175.697 176.519 0.037 0.000 1.062 153 W CA -0.644 56.686 57.345 -0.025 0.000 1.233 153 W CB 1.095 30.524 29.460 -0.051 0.000 1.413 153 W HN 0.301 nan 8.180 nan 0.000 0.489 154 R N 4.522 124.508 120.500 -0.856 0.000 2.673 154 R HA 0.406 4.746 4.340 0.000 0.000 0.281 154 R C -0.087 175.425 176.300 -1.312 0.000 0.991 154 R CA -1.088 54.588 56.100 -0.707 0.000 0.896 154 R CB 2.524 32.661 30.300 -0.270 0.000 1.201 154 R HN 0.742 nan 8.270 nan 0.000 0.457 155 R N 0.000 119.965 120.500 -0.891 0.000 2.786 155 R HA 0.000 4.340 4.340 0.000 0.000 0.208 155 R CA 0.000 55.765 56.100 -0.558 0.000 0.921 155 R CB 0.000 30.264 30.300 -0.061 0.000 0.687 155 R HN 0.000 nan 8.270 nan 0.000 0.535