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 3ab2_1_L DATA FIRST_RESID 4 DATA SEQUENCE AVLTGVATDK SEAKVTVLGI SDKPGEAAKV FRALADAEIN IDMVLQNVSS DATA SEQUENCE VEDGTTDITF TCPRSDGRRA MEILKKLQVX XXWTNVLYDD QVGKVSLVGA DATA SEQUENCE GMKSHPGVTA EFMEALRDVN VNIELISTSE IRISVLIRED DLDAAARALH DATA SEQUENCE EQFQL 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.455 177.584 -0.214 0.000 1.274 4 A CA 0.000 51.775 52.037 -0.437 0.000 0.836 4 A CB 0.000 18.894 19.000 -0.176 0.000 0.831 5 V N 0.188 120.028 119.914 -0.123 0.000 2.394 5 V HA 0.811 4.931 4.120 0.000 0.000 0.282 5 V C -0.776 175.264 176.094 -0.089 0.000 1.031 5 V CA -0.739 61.511 62.300 -0.083 0.000 0.881 5 V CB 0.938 32.730 31.823 -0.051 0.000 0.982 5 V HN 0.362 nan 8.190 nan 0.000 0.451 6 L N 4.554 125.727 121.223 -0.082 0.000 2.341 6 L HA 0.663 5.003 4.340 0.000 0.000 0.278 6 L C 1.042 177.878 176.870 -0.056 0.000 1.005 6 L CA 0.438 55.218 54.840 -0.100 0.000 0.818 6 L CB 1.913 43.886 42.059 -0.142 0.000 1.259 6 L HN 0.893 nan 8.230 nan 0.000 0.418 7 T N 0.247 114.768 114.554 -0.054 0.000 3.044 7 T HA 0.504 4.854 4.350 0.000 0.000 0.237 7 T C 0.528 175.224 174.700 -0.006 0.000 1.001 7 T CA 0.540 62.625 62.100 -0.025 0.000 1.160 7 T CB 0.625 69.478 68.868 -0.025 0.000 0.889 7 T HN 0.693 nan 8.240 nan 0.000 0.442 8 G N 0.005 108.793 108.800 -0.019 0.000 2.606 8 G HA2 0.532 4.492 3.960 0.000 0.000 0.300 8 G HA3 0.532 4.492 3.960 0.000 0.000 0.300 8 G C -2.122 172.755 174.900 -0.038 0.000 1.360 8 G CA -0.462 44.641 45.100 0.005 0.000 0.783 8 G HN 0.094 nan 8.290 nan 0.000 0.484 9 V N 1.014 120.905 119.914 -0.039 0.000 2.398 9 V HA 0.658 4.778 4.120 0.000 0.000 0.282 9 V C 0.487 176.567 176.094 -0.022 0.000 1.014 9 V CA -0.372 61.863 62.300 -0.109 0.000 0.838 9 V CB 0.644 32.217 31.823 -0.416 0.000 1.018 9 V HN 1.242 nan 8.190 nan 0.000 0.432 10 A N 3.733 126.555 122.820 0.004 0.000 2.302 10 A HA 0.915 5.235 4.320 0.000 0.000 0.285 10 A C 0.413 178.015 177.584 0.030 0.000 1.105 10 A CA -0.134 51.918 52.037 0.025 0.000 0.816 10 A CB 0.893 19.904 19.000 0.019 0.000 1.067 10 A HN 0.934 nan 8.150 nan 0.000 0.489 11 T N -0.964 113.611 114.554 0.036 0.000 2.916 11 T HA 0.620 4.970 4.350 0.000 0.000 0.298 11 T C -1.481 173.237 174.700 0.030 0.000 1.031 11 T CA -0.615 61.507 62.100 0.035 0.000 0.993 11 T CB 1.732 70.623 68.868 0.039 0.000 1.045 11 T HN 0.583 nan 8.240 nan 0.000 0.454 12 D N 0.845 121.262 120.400 0.027 0.000 2.896 12 D HA 0.388 5.028 4.640 0.000 0.000 0.241 12 D C -0.024 176.288 176.300 0.021 0.000 1.188 12 D CA -0.779 53.235 54.000 0.024 0.000 0.879 12 D CB 1.624 42.438 40.800 0.024 0.000 1.553 12 D HN 0.734 nan 8.370 nan 0.000 0.515 13 K N 1.307 121.718 120.400 0.018 0.000 2.706 13 K HA 0.173 4.493 4.320 0.000 0.000 0.203 13 K C 0.163 176.772 176.600 0.015 0.000 1.102 13 K CA -0.317 55.978 56.287 0.013 0.000 1.058 13 K CB 0.323 32.829 32.500 0.010 0.000 0.779 13 K HN 0.163 nan 8.250 nan 0.000 0.483 14 S N -0.420 115.292 115.700 0.020 0.000 2.556 14 S HA 0.145 4.615 4.470 0.000 0.000 0.216 14 S C -0.086 174.533 174.600 0.033 0.000 0.970 14 S CA -0.407 57.808 58.200 0.026 0.000 0.912 14 S CB -0.053 63.164 63.200 0.027 0.000 0.790 14 S HN 0.376 nan 8.310 nan 0.000 0.504 15 E N 0.491 120.708 120.200 0.030 0.000 2.263 15 E HA 0.744 5.094 4.350 0.000 0.000 0.264 15 E C -0.901 175.715 176.600 0.026 0.000 0.923 15 E CA -0.937 55.487 56.400 0.040 0.000 0.802 15 E CB 2.178 31.903 29.700 0.042 0.000 1.228 15 E HN 0.354 nan 8.360 nan 0.000 0.417 16 A N 1.775 124.622 122.820 0.045 0.000 2.330 16 A HA 0.582 4.902 4.320 0.000 0.000 0.329 16 A C -0.883 176.698 177.584 -0.005 0.000 1.135 16 A CA -0.754 51.294 52.037 0.019 0.000 0.817 16 A CB 0.936 20.004 19.000 0.114 0.000 1.269 16 A HN 0.604 nan 8.150 nan 0.000 0.469 17 K N 0.391 120.750 120.400 -0.068 0.000 2.270 17 K HA 0.734 5.054 4.320 0.000 0.000 0.255 17 K C -1.592 174.884 176.600 -0.207 0.000 0.936 17 K CA -0.600 55.596 56.287 -0.151 0.000 0.809 17 K CB 2.015 34.445 32.500 -0.117 0.000 1.131 17 K HN 0.271 nan 8.250 nan 0.000 0.427 18 V N 2.184 121.785 119.914 -0.521 0.000 2.555 18 V HA 0.418 4.538 4.120 0.000 0.000 0.302 18 V C -0.678 175.123 176.094 -0.489 0.000 1.038 18 V CA -0.638 61.357 62.300 -0.507 0.000 0.887 18 V CB 2.008 33.374 31.823 -0.762 0.000 0.991 18 V HN 0.956 nan 8.190 nan 0.000 0.434 19 T N 3.516 117.941 114.554 -0.216 0.000 2.840 19 T HA 0.447 4.797 4.350 0.000 0.000 0.287 19 T C -0.482 174.156 174.700 -0.102 0.000 0.991 19 T CA -0.360 61.658 62.100 -0.137 0.000 0.964 19 T CB 1.597 70.412 68.868 -0.088 0.000 0.954 19 T HN 0.324 nan 8.240 nan 0.000 0.438 20 V N 5.491 125.318 119.914 -0.144 0.000 2.368 20 V HA 0.336 4.457 4.120 0.000 0.000 0.266 20 V C 0.046 175.997 176.094 -0.238 0.000 1.045 20 V CA -0.558 61.585 62.300 -0.261 0.000 0.899 20 V CB 0.421 31.893 31.823 -0.584 0.000 1.006 20 V HN 0.712 nan 8.190 nan 0.000 0.470 21 L N 4.349 125.497 121.223 -0.124 0.000 2.292 21 L HA 0.655 4.995 4.340 0.000 0.000 0.284 21 L C 1.142 177.985 176.870 -0.044 0.000 1.065 21 L CA -0.015 54.786 54.840 -0.066 0.000 0.806 21 L CB 1.271 43.329 42.059 -0.002 0.000 1.175 21 L HN 0.872 nan 8.230 nan 0.000 0.431 22 G N 3.273 112.046 108.800 -0.044 0.000 2.256 22 G HA2 -0.263 3.697 3.960 0.000 0.000 0.272 22 G HA3 -0.263 3.697 3.960 0.000 0.000 0.272 22 G C -0.506 174.411 174.900 0.028 0.000 1.076 22 G CA -0.260 44.851 45.100 0.018 0.000 0.882 22 G HN 0.441 nan 8.290 nan 0.000 0.497 23 I N 1.011 121.509 120.570 -0.120 0.000 2.428 23 I HA 0.620 4.790 4.170 0.000 0.000 0.289 23 I C 0.775 176.901 176.117 0.015 0.000 1.019 23 I CA -0.663 60.563 61.300 -0.123 0.000 1.351 23 I CB 1.273 39.050 38.000 -0.372 0.000 1.412 23 I HN 0.171 nan 8.210 nan 0.000 0.513 24 S N 5.252 121.011 115.700 0.099 0.000 2.549 24 S HA -0.004 4.466 4.470 0.000 0.000 0.286 24 S C 0.154 174.782 174.600 0.046 0.000 1.314 24 S CA -0.125 58.121 58.200 0.076 0.000 1.062 24 S CB 0.040 63.296 63.200 0.094 0.000 0.865 24 S HN 0.627 nan 8.310 nan 0.000 0.498 25 D N 2.605 123.025 120.400 0.033 0.000 2.994 25 D HA 0.314 4.954 4.640 0.000 0.000 0.240 25 D C 0.178 176.495 176.300 0.029 0.000 1.195 25 D CA -0.011 54.004 54.000 0.025 0.000 0.957 25 D CB -0.602 40.209 40.800 0.018 0.000 1.105 25 D HN 0.560 nan 8.370 nan 0.000 0.477 26 K N 1.101 121.524 120.400 0.037 0.000 2.328 26 K HA 0.660 4.980 4.320 0.000 0.000 0.246 26 K C -2.736 173.886 176.600 0.038 0.000 0.955 26 K CA -1.604 54.705 56.287 0.035 0.000 0.817 26 K CB 0.197 32.720 32.500 0.039 0.000 1.208 26 K HN 0.079 nan 8.250 nan 0.000 0.432 27 P HA 0.232 nan 4.420 nan 0.000 0.264 27 P C 0.872 178.196 177.300 0.040 0.000 1.193 27 P CA 1.607 64.726 63.100 0.033 0.000 0.763 27 P CB 0.756 32.472 31.700 0.025 0.000 0.810 28 G N 2.732 111.560 108.800 0.047 0.000 2.213 28 G HA2 -0.214 3.746 3.960 0.000 0.000 0.226 28 G HA3 -0.214 3.746 3.960 0.000 0.000 0.226 28 G C 0.904 175.846 174.900 0.070 0.000 0.992 28 G CA -0.229 44.904 45.100 0.054 0.000 0.632 28 G HN 0.494 nan 8.290 nan 0.000 0.511 29 E N 0.308 120.553 120.200 0.074 0.000 2.358 29 E HA 0.244 4.594 4.350 0.000 0.000 0.195 29 E C 2.596 179.240 176.600 0.073 0.000 1.010 29 E CA 1.088 57.546 56.400 0.097 0.000 0.856 29 E CB -0.108 29.653 29.700 0.101 0.000 0.795 29 E HN 0.768 nan 8.360 nan 0.000 0.504 30 A N 1.295 124.159 122.820 0.074 0.000 1.903 30 A HA 0.132 4.452 4.320 0.000 0.000 0.213 30 A C 2.411 180.085 177.584 0.149 0.000 1.185 30 A CA 1.228 53.327 52.037 0.103 0.000 0.628 30 A CB -0.403 18.715 19.000 0.197 0.000 0.830 30 A HN 0.226 nan 8.150 nan 0.000 0.446 31 A N 0.578 123.481 122.820 0.138 0.000 1.903 31 A HA -0.284 4.036 4.320 0.000 0.000 0.219 31 A C 2.081 179.721 177.584 0.093 0.000 1.191 31 A CA 2.203 54.315 52.037 0.126 0.000 0.638 31 A CB -0.618 18.431 19.000 0.082 0.000 0.823 31 A HN 0.554 nan 8.150 nan 0.000 0.451 32 K N -0.762 119.684 120.400 0.076 0.000 2.074 32 K HA -0.125 4.195 4.320 0.000 0.000 0.209 32 K C 1.836 178.457 176.600 0.034 0.000 1.048 32 K CA 1.602 57.934 56.287 0.076 0.000 0.926 32 K CB -0.423 32.158 32.500 0.134 0.000 0.713 32 K HN 0.357 nan 8.250 nan 0.000 0.444 33 V N 0.297 120.165 119.914 -0.077 0.000 2.453 33 V HA -0.177 3.943 4.120 0.000 0.000 0.247 33 V C 1.704 177.512 176.094 -0.477 0.000 1.048 33 V CA 1.618 63.722 62.300 -0.327 0.000 1.049 33 V CB -0.401 31.004 31.823 -0.696 0.000 0.672 33 V HN 0.166 nan 8.190 nan 0.000 0.457 34 F N -0.359 119.543 119.950 -0.080 0.000 2.582 34 F HA 0.200 4.727 4.527 0.000 0.000 0.290 34 F C 2.317 178.065 175.800 -0.087 0.000 1.115 34 F CA 0.366 58.285 58.000 -0.135 0.000 1.445 34 F CB -0.343 38.576 39.000 -0.135 0.000 1.126 34 F HN -0.012 nan 8.300 nan 0.000 0.574 35 R N 1.469 122.029 120.500 0.100 0.000 2.092 35 R HA -0.007 4.333 4.340 0.000 0.000 0.231 35 R C 2.127 178.443 176.300 0.026 0.000 1.119 35 R CA 1.518 57.651 56.100 0.055 0.000 0.970 35 R CB -0.939 29.389 30.300 0.047 0.000 0.864 35 R HN 0.156 nan 8.270 nan 0.000 0.440 36 A N 0.560 123.386 122.820 0.010 0.000 1.883 36 A HA -0.118 4.202 4.320 0.000 0.000 0.217 36 A C 2.229 179.809 177.584 -0.006 0.000 1.186 36 A CA 1.686 53.724 52.037 0.002 0.000 0.624 36 A CB -0.665 18.340 19.000 0.007 0.000 0.822 36 A HN 0.359 nan 8.150 nan 0.000 0.444 37 L N -0.971 120.234 121.223 -0.031 0.000 2.156 37 L HA -0.107 4.233 4.340 0.000 0.000 0.208 37 L C 3.028 179.895 176.870 -0.004 0.000 1.095 37 L CA 0.783 55.603 54.840 -0.034 0.000 0.770 37 L CB -0.510 41.480 42.059 -0.116 0.000 0.914 37 L HN 0.427 nan 8.230 nan 0.000 0.439 38 A N 0.059 122.885 122.820 0.011 0.000 1.877 38 A HA -0.217 4.103 4.320 0.000 0.000 0.216 38 A C 1.879 179.469 177.584 0.009 0.000 1.186 38 A CA 1.972 54.016 52.037 0.013 0.000 0.620 38 A CB -0.468 18.544 19.000 0.021 0.000 0.822 38 A HN 0.314 nan 8.150 nan 0.000 0.443 39 D N -0.314 120.092 120.400 0.010 0.000 2.312 39 D HA 0.119 4.759 4.640 0.000 0.000 0.211 39 D C 1.697 178.001 176.300 0.007 0.000 0.964 39 D CA 1.099 55.104 54.000 0.008 0.000 0.877 39 D CB -0.110 40.695 40.800 0.008 0.000 0.924 39 D HN 0.430 nan 8.370 nan 0.000 0.515 40 A N 0.210 123.034 122.820 0.007 0.000 2.275 40 A HA 0.076 4.396 4.320 0.000 0.000 0.212 40 A C 0.491 178.082 177.584 0.012 0.000 1.201 40 A CA 0.052 52.094 52.037 0.009 0.000 0.843 40 A CB -0.258 18.748 19.000 0.010 0.000 0.873 40 A HN 0.156 nan 8.150 nan 0.000 0.492 41 E N -0.462 119.745 120.200 0.011 0.000 2.513 41 E HA -0.154 4.196 4.350 0.000 0.000 0.257 41 E C -0.628 175.983 176.600 0.019 0.000 1.098 41 E CA 0.443 56.850 56.400 0.013 0.000 0.752 41 E CB -1.488 28.219 29.700 0.012 0.000 1.324 41 E HN 0.514 nan 8.360 nan 0.000 0.403 42 I N 1.360 121.943 120.570 0.021 0.000 2.325 42 I HA 0.129 4.299 4.170 0.000 0.000 0.291 42 I C 0.793 176.929 176.117 0.032 0.000 1.019 42 I CA 0.062 61.384 61.300 0.037 0.000 1.302 42 I CB 0.836 38.866 38.000 0.050 0.000 1.401 42 I HN 0.127 nan 8.210 nan 0.000 0.485 43 N N 8.003 126.728 118.700 0.043 0.000 2.527 43 N HA 0.328 5.068 4.740 0.000 0.000 0.236 43 N C -0.361 175.182 175.510 0.056 0.000 0.999 43 N CA -0.426 52.644 53.050 0.034 0.000 0.935 43 N CB 0.984 39.487 38.487 0.028 0.000 1.132 43 N HN 0.631 nan 8.380 nan 0.000 0.511 44 I N 0.018 120.615 120.570 0.045 0.000 2.677 44 I HA 0.410 4.580 4.170 0.000 0.000 0.305 44 I C 0.118 176.271 176.117 0.061 0.000 0.988 44 I CA -0.583 60.772 61.300 0.092 0.000 1.260 44 I CB 1.557 39.594 38.000 0.063 0.000 1.410 44 I HN 0.355 nan 8.210 nan 0.000 0.523 45 D N 3.104 123.562 120.400 0.097 0.000 3.013 45 D HA 0.266 4.906 4.640 0.000 0.000 0.235 45 D C 0.483 176.815 176.300 0.053 0.000 1.540 45 D CA 0.356 54.389 54.000 0.054 0.000 1.303 45 D CB 0.303 41.136 40.800 0.053 0.000 0.980 45 D HN 0.555 nan 8.370 nan 0.000 0.250 46 M N 0.979 120.628 119.600 0.082 0.000 2.238 46 M HA 0.313 4.793 4.480 0.000 0.000 0.347 46 M C -0.721 175.655 176.300 0.126 0.000 1.173 46 M CA -0.106 55.237 55.300 0.072 0.000 1.147 46 M CB 1.803 34.440 32.600 0.062 0.000 1.547 46 M HN -0.087 nan 8.290 nan 0.000 0.455 47 V N 4.726 124.688 119.914 0.081 0.000 2.567 47 V HA 0.433 4.553 4.120 0.000 0.000 0.298 47 V C -0.998 175.145 176.094 0.083 0.000 1.047 47 V CA -0.734 61.642 62.300 0.127 0.000 0.880 47 V CB 1.795 33.623 31.823 0.009 0.000 1.009 47 V HN 0.619 nan 8.190 nan 0.000 0.429 48 L N 4.286 125.573 121.223 0.106 0.000 2.362 48 L HA 0.752 5.092 4.340 0.000 0.000 0.275 48 L C -0.313 176.597 176.870 0.066 0.000 0.998 48 L CA -0.161 54.715 54.840 0.060 0.000 0.820 48 L CB 1.773 43.854 42.059 0.036 0.000 1.270 48 L HN 0.762 nan 8.230 nan 0.000 0.415 49 Q N 2.662 122.488 119.800 0.044 0.000 2.263 49 Q HA 0.400 4.740 4.340 0.000 0.000 0.266 49 Q C -1.359 174.650 176.000 0.015 0.000 1.002 49 Q CA -0.567 55.255 55.803 0.031 0.000 0.790 49 Q CB 1.866 30.630 28.738 0.044 0.000 1.272 49 Q HN 0.674 nan 8.270 nan 0.000 0.435 50 N N 1.239 119.943 118.700 0.007 0.000 2.418 50 N HA 0.345 5.085 4.740 0.000 0.000 0.283 50 N C -0.499 175.012 175.510 0.003 0.000 1.267 50 N CA -0.048 53.004 53.050 0.003 0.000 0.975 50 N CB 1.215 39.703 38.487 0.001 0.000 1.167 50 N HN 0.494 nan 8.380 nan 0.000 0.581 51 V N -0.312 119.603 119.914 0.002 0.000 2.686 51 V HA 0.396 4.516 4.120 0.000 0.000 0.295 51 V C 0.685 176.781 176.094 0.003 0.000 1.055 51 V CA -0.904 61.398 62.300 0.003 0.000 1.050 51 V CB 0.385 32.210 31.823 0.003 0.000 0.984 51 V HN 0.678 nan 8.190 nan 0.000 0.482 52 S N 3.604 119.307 115.700 0.004 0.000 2.585 52 S HA 0.390 4.860 4.470 0.000 0.000 0.273 52 S C 0.414 175.018 174.600 0.006 0.000 1.339 52 S CA -0.007 58.196 58.200 0.005 0.000 1.028 52 S CB 0.746 63.951 63.200 0.008 0.000 0.906 52 S HN 1.852 nan 8.310 nan 0.000 0.528 53 S N 1.587 117.292 115.700 0.007 0.000 2.585 53 S HA 0.224 4.694 4.470 0.000 0.000 0.273 53 S C 1.147 175.752 174.600 0.009 0.000 1.339 53 S CA -0.658 57.547 58.200 0.008 0.000 1.028 53 S CB 0.761 63.966 63.200 0.008 0.000 0.906 53 S HN 0.678 nan 8.310 nan 0.000 0.528 54 V N 1.387 121.306 119.914 0.008 0.000 2.453 54 V HA -0.067 4.053 4.120 0.000 0.000 0.247 54 V C 2.486 178.586 176.094 0.010 0.000 1.048 54 V CA 1.543 63.848 62.300 0.009 0.000 1.049 54 V CB -0.930 30.897 31.823 0.007 0.000 0.672 54 V HN 0.829 nan 8.190 nan 0.000 0.457 55 E N 0.067 120.273 120.200 0.010 0.000 2.274 55 E HA -0.124 4.226 4.350 0.000 0.000 0.194 55 E C 1.389 177.997 176.600 0.013 0.000 0.996 55 E CA 1.016 57.423 56.400 0.011 0.000 0.840 55 E CB -0.028 29.678 29.700 0.010 0.000 0.772 55 E HN 0.657 nan 8.360 nan 0.000 0.491 56 D N -1.265 119.144 120.400 0.015 0.000 2.626 56 D HA 0.102 4.742 4.640 0.000 0.000 0.274 56 D C 1.076 177.389 176.300 0.022 0.000 1.045 56 D CA 1.020 55.032 54.000 0.019 0.000 0.925 56 D CB 0.893 41.706 40.800 0.022 0.000 1.260 56 D HN 0.213 nan 8.370 nan 0.000 0.490 57 G N 1.923 110.734 108.800 0.019 0.000 2.142 57 G HA2 -0.199 3.761 3.960 0.000 0.000 0.225 57 G HA3 -0.199 3.761 3.960 0.000 0.000 0.225 57 G C 0.313 175.227 174.900 0.023 0.000 1.015 57 G CA 0.646 45.758 45.100 0.020 0.000 0.716 57 G HN 0.498 nan 8.290 nan 0.000 0.508 58 T N -1.967 112.599 114.554 0.020 0.000 2.893 58 T HA 0.858 5.208 4.350 0.000 0.000 0.291 58 T C 0.070 174.771 174.700 0.002 0.000 1.028 58 T CA 0.368 62.478 62.100 0.017 0.000 0.995 58 T CB 2.837 71.722 68.868 0.028 0.000 1.051 58 T HN 0.901 nan 8.240 nan 0.000 0.470 59 T N -0.087 114.459 114.554 -0.014 0.000 2.773 59 T HA 0.683 5.034 4.350 0.000 0.000 0.278 59 T C -1.385 173.284 174.700 -0.053 0.000 1.011 59 T CA -1.003 61.083 62.100 -0.023 0.000 1.014 59 T CB 1.278 70.136 68.868 -0.018 0.000 1.293 59 T HN 0.684 nan 8.240 nan 0.000 0.554 60 D N 0.143 120.513 120.400 -0.051 0.000 2.342 60 D HA 0.513 5.153 4.640 0.000 0.000 0.243 60 D C -0.699 175.564 176.300 -0.063 0.000 1.019 60 D CA -0.451 53.502 54.000 -0.077 0.000 0.864 60 D CB 2.050 42.819 40.800 -0.053 0.000 1.315 60 D HN 0.440 nan 8.370 nan 0.000 0.468 61 I N 1.575 122.091 120.570 -0.090 0.000 2.390 61 I HA 0.119 4.290 4.170 0.000 0.000 0.283 61 I C -0.035 176.104 176.117 0.038 0.000 1.016 61 I CA -0.335 60.960 61.300 -0.008 0.000 1.151 61 I CB 1.385 39.372 38.000 -0.023 0.000 1.293 61 I HN 0.016 nan 8.210 nan 0.000 0.458 62 T N 6.628 121.216 114.554 0.057 0.000 2.882 62 T HA 0.598 4.948 4.350 0.000 0.000 0.287 62 T C -0.434 174.372 174.700 0.178 0.000 0.992 62 T CA -0.151 61.966 62.100 0.028 0.000 1.076 62 T CB 0.842 69.701 68.868 -0.015 0.000 0.961 62 T HN 0.416 nan 8.240 nan 0.000 0.490 63 F N -0.579 119.411 119.950 0.068 0.000 2.643 63 F HA 0.820 5.347 4.527 0.000 0.000 0.314 63 F C -0.273 175.576 175.800 0.082 0.000 1.096 63 F CA -1.243 56.821 58.000 0.106 0.000 0.953 63 F CB 1.075 40.204 39.000 0.214 0.000 1.345 63 F HN 0.576 nan 8.300 nan 0.000 0.468 64 T N -0.588 114.148 114.554 0.303 0.000 2.924 64 T HA 0.823 5.173 4.350 0.000 0.000 0.291 64 T C -0.595 174.290 174.700 0.308 0.000 1.045 64 T CA -0.386 61.819 62.100 0.175 0.000 1.015 64 T CB 1.249 70.175 68.868 0.096 0.000 1.103 64 T HN 1.789 nan 8.240 nan 0.000 0.496 65 C N -0.842 118.586 119.300 0.214 0.000 3.306 65 C HA 0.803 5.263 4.460 0.000 0.000 0.335 65 C C -3.126 171.944 174.990 0.134 0.000 1.382 65 C CA -1.971 57.169 59.018 0.204 0.000 1.254 65 C CB 0.412 28.328 27.740 0.294 0.000 1.555 65 C HN 0.727 nan 8.230 nan 0.000 0.463 66 P HA 0.216 nan 4.420 nan 0.000 0.266 66 P C 0.647 178.003 177.300 0.094 0.000 1.193 66 P CA 0.344 63.495 63.100 0.084 0.000 0.770 66 P CB 0.446 32.187 31.700 0.069 0.000 0.836 67 R N 1.693 122.240 120.500 0.078 0.000 2.081 67 R HA -0.153 4.187 4.340 0.000 0.000 0.235 67 R C 2.257 178.620 176.300 0.106 0.000 1.131 67 R CA 2.330 58.482 56.100 0.088 0.000 0.960 67 R CB -0.616 29.718 30.300 0.058 0.000 0.856 67 R HN 0.646 nan 8.270 nan 0.000 0.436 68 S N 0.186 115.933 115.700 0.079 0.000 2.399 68 S HA -0.114 4.356 4.470 0.000 0.000 0.231 68 S C 1.057 175.698 174.600 0.070 0.000 1.022 68 S CA 1.492 59.734 58.200 0.070 0.000 0.983 68 S CB -0.054 63.177 63.200 0.051 0.000 0.803 68 S HN 0.253 nan 8.310 nan 0.000 0.480 69 D N 1.374 121.820 120.400 0.076 0.000 2.340 69 D HA 0.234 4.874 4.640 0.000 0.000 0.220 69 D C 1.894 178.237 176.300 0.072 0.000 1.039 69 D CA 0.716 54.758 54.000 0.068 0.000 0.866 69 D CB -0.596 40.250 40.800 0.077 0.000 0.913 69 D HN 0.532 nan 8.370 nan 0.000 0.523 70 G N 0.837 109.701 108.800 0.106 0.000 2.421 70 G HA2 -0.297 3.663 3.960 0.000 0.000 0.216 70 G HA3 -0.297 3.663 3.960 0.000 0.000 0.216 70 G C 1.633 176.367 174.900 -0.276 0.000 1.171 70 G CA 0.315 45.482 45.100 0.112 0.000 0.775 70 G HN 0.221 nan 8.290 nan 0.000 0.543 71 R N 0.283 120.584 120.500 -0.332 0.000 2.073 71 R HA -0.030 4.310 4.340 0.000 0.000 0.234 71 R C 2.611 178.738 176.300 -0.289 0.000 1.134 71 R CA 1.520 57.300 56.100 -0.534 0.000 0.952 71 R CB -0.310 29.869 30.300 -0.201 0.000 0.850 71 R HN 0.333 nan 8.270 nan 0.000 0.433 72 R N 0.072 120.495 120.500 -0.128 0.000 2.081 72 R HA -0.128 4.212 4.340 0.000 0.000 0.235 72 R C 2.161 178.436 176.300 -0.041 0.000 1.131 72 R CA 1.575 57.637 56.100 -0.062 0.000 0.960 72 R CB -0.357 29.932 30.300 -0.018 0.000 0.856 72 R HN 0.316 nan 8.270 nan 0.000 0.436 73 A N 1.266 124.078 122.820 -0.013 0.000 1.884 73 A HA -0.290 4.030 4.320 0.000 0.000 0.219 73 A C 2.245 179.869 177.584 0.067 0.000 1.197 73 A CA 1.941 54.030 52.037 0.087 0.000 0.637 73 A CB -0.732 18.400 19.000 0.219 0.000 0.827 73 A HN 0.553 nan 8.150 nan 0.000 0.450 74 M N -1.143 118.415 119.600 -0.070 0.000 2.059 74 M HA -0.157 4.323 4.480 0.000 0.000 0.259 74 M C 2.255 178.538 176.300 -0.028 0.000 1.072 74 M CA 2.385 57.644 55.300 -0.069 0.000 1.117 74 M CB -0.407 32.049 32.600 -0.240 0.000 1.320 74 M HN 0.601 nan 8.290 nan 0.000 0.408 75 E N 0.620 120.774 120.200 -0.077 0.000 2.085 75 E HA -0.220 4.130 4.350 0.000 0.000 0.194 75 E C 1.846 178.443 176.600 -0.006 0.000 0.994 75 E CA 1.441 57.817 56.400 -0.040 0.000 0.801 75 E CB -0.174 29.492 29.700 -0.057 0.000 0.743 75 E HN 0.523 nan 8.360 nan 0.000 0.453 76 I N 0.915 121.486 120.570 0.003 0.000 2.493 76 I HA -0.219 3.951 4.170 0.000 0.000 0.254 76 I C 2.433 178.576 176.117 0.045 0.000 1.160 76 I CA 0.584 61.895 61.300 0.017 0.000 1.445 76 I CB -0.805 37.205 38.000 0.017 0.000 1.086 76 I HN 0.184 nan 8.210 nan 0.000 0.433 77 L N 0.666 121.938 121.223 0.083 0.000 2.095 77 L HA -0.048 4.292 4.340 0.000 0.000 0.204 77 L C 2.383 179.363 176.870 0.184 0.000 1.080 77 L CA 1.610 56.553 54.840 0.172 0.000 0.759 77 L CB -0.588 41.600 42.059 0.215 0.000 0.914 77 L HN 0.066 nan 8.230 nan 0.000 0.439 78 K N -0.328 120.140 120.400 0.113 0.000 2.209 78 K HA -0.189 4.131 4.320 0.000 0.000 0.204 78 K C 2.162 178.755 176.600 -0.011 0.000 1.048 78 K CA 1.470 57.797 56.287 0.067 0.000 0.940 78 K CB -0.129 32.398 32.500 0.045 0.000 0.729 78 K HN 0.357 nan 8.250 nan 0.000 0.451 79 K N 0.705 121.097 120.400 -0.014 0.000 2.211 79 K HA -0.084 4.236 4.320 0.000 0.000 0.203 79 K C 1.616 178.162 176.600 -0.090 0.000 1.050 79 K CA 1.216 57.477 56.287 -0.044 0.000 0.945 79 K CB -0.417 32.068 32.500 -0.026 0.000 0.732 79 K HN 0.002 nan 8.250 nan 0.000 0.451 80 L N 1.009 122.170 121.223 -0.104 0.000 2.685 80 L HA 0.230 4.570 4.340 0.000 0.000 0.233 80 L C 1.068 177.608 176.870 -0.549 0.000 1.173 80 L CA 0.147 54.865 54.840 -0.204 0.000 0.961 80 L CB 0.133 42.145 42.059 -0.078 0.000 1.217 80 L HN 0.468 nan 8.230 nan 0.000 0.478 81 Q N 0.434 119.923 119.800 -0.518 0.000 2.354 81 Q HA 0.406 4.746 4.340 0.000 0.000 0.244 81 Q C 0.378 176.036 176.000 -0.570 0.000 0.969 81 Q CA 0.247 55.586 55.803 -0.773 0.000 0.885 81 Q CB 1.499 30.057 28.738 -0.299 0.000 1.241 81 Q HN 0.019 nan 8.270 nan 0.000 0.461 87 T N 0.746 115.434 114.554 0.223 0.000 2.737 87 T HA 0.087 4.437 4.350 0.000 0.000 0.265 87 T C 0.813 175.587 174.700 0.123 0.000 1.038 87 T CA 2.499 64.675 62.100 0.127 0.000 1.144 87 T CB -0.123 68.792 68.868 0.078 0.000 0.866 87 T HN 0.657 nan 8.240 nan 0.000 0.434 88 N N -0.967 117.819 118.700 0.144 0.000 3.356 88 N HA 0.531 5.272 4.740 0.000 0.000 0.246 88 N C -1.871 173.724 175.510 0.141 0.000 1.480 88 N CA -0.453 52.674 53.050 0.128 0.000 0.877 88 N CB 1.211 39.744 38.487 0.077 0.000 1.431 88 N HN 0.008 nan 8.380 nan 0.000 0.500 89 V N 1.371 121.357 119.914 0.121 0.000 2.340 89 V HA 0.736 4.856 4.120 0.000 0.000 0.277 89 V C 0.807 176.943 176.094 0.071 0.000 1.017 89 V CA -0.508 61.851 62.300 0.099 0.000 0.820 89 V CB 0.281 32.192 31.823 0.147 0.000 1.028 89 V HN 1.296 nan 8.190 nan 0.000 0.436 90 L N 3.849 125.097 121.223 0.042 0.000 2.452 90 L HA 0.812 5.152 4.340 0.000 0.000 0.267 90 L C -0.650 176.276 176.870 0.092 0.000 1.188 90 L CA -0.163 54.707 54.840 0.049 0.000 0.821 90 L CB 0.163 42.226 42.059 0.007 0.000 1.102 90 L HN 0.799 nan 8.230 nan 0.000 0.470 91 Y N 1.661 121.928 120.300 -0.054 0.000 2.421 91 Y HA 0.672 5.222 4.550 0.000 0.000 0.339 91 Y C -1.199 174.668 175.900 -0.055 0.000 0.996 91 Y CA -1.790 56.270 58.100 -0.066 0.000 1.046 91 Y CB 1.980 40.418 38.460 -0.037 0.000 1.226 91 Y HN 0.870 nan 8.280 nan 0.000 0.445 92 D N 3.592 123.703 120.400 -0.481 0.000 2.855 92 D HA 0.225 4.865 4.640 0.000 0.000 0.241 92 D C -1.029 174.986 176.300 -0.475 0.000 1.277 92 D CA -0.220 53.518 54.000 -0.437 0.000 0.918 92 D CB 1.761 42.441 40.800 -0.200 0.000 1.462 92 D HN 0.629 nan 8.370 nan 0.000 0.559 93 D N 1.721 121.847 120.400 -0.455 0.000 2.433 93 D HA 0.108 4.748 4.640 0.000 0.000 0.211 93 D C 0.107 176.322 176.300 -0.143 0.000 1.114 93 D CA 0.389 54.219 54.000 -0.283 0.000 0.837 93 D CB 0.539 41.170 40.800 -0.281 0.000 0.984 93 D HN 0.343 nan 8.370 nan 0.000 0.505 94 Q N 0.570 120.290 119.800 -0.132 0.000 2.302 94 Q HA 0.213 4.553 4.340 0.000 0.000 0.332 94 Q C -0.724 175.240 176.000 -0.060 0.000 0.913 94 Q CA -0.218 55.538 55.803 -0.078 0.000 1.098 94 Q CB 1.956 30.651 28.738 -0.071 0.000 1.236 94 Q HN 0.068 nan 8.270 nan 0.000 0.436 95 V N -0.214 119.665 119.914 -0.059 0.000 2.617 95 V HA 0.797 4.917 4.120 0.000 0.000 0.298 95 V C -0.034 176.050 176.094 -0.017 0.000 1.048 95 V CA -0.236 62.041 62.300 -0.038 0.000 0.964 95 V CB 1.619 33.416 31.823 -0.043 0.000 1.004 95 V HN 0.398 nan 8.190 nan 0.000 0.466 96 G N 3.998 112.794 108.800 -0.005 0.000 2.519 96 G HA2 0.611 4.571 3.960 0.000 0.000 0.307 96 G HA3 0.611 4.571 3.960 0.000 0.000 0.307 96 G C -1.492 173.419 174.900 0.018 0.000 1.266 96 G CA -0.791 44.313 45.100 0.007 0.000 0.970 96 G HN 0.819 nan 8.290 nan 0.000 0.481 97 K N 0.529 120.944 120.400 0.025 0.000 2.376 97 K HA 0.630 4.950 4.320 0.000 0.000 0.257 97 K C -1.457 175.171 176.600 0.047 0.000 0.939 97 K CA -0.668 55.641 56.287 0.036 0.000 0.809 97 K CB 2.305 34.822 32.500 0.028 0.000 1.121 97 K HN 0.390 nan 8.250 nan 0.000 0.425 98 V N 3.204 123.164 119.914 0.076 0.000 2.555 98 V HA 0.637 4.757 4.120 0.000 0.000 0.302 98 V C -1.390 174.795 176.094 0.152 0.000 1.038 98 V CA -0.182 62.176 62.300 0.097 0.000 0.887 98 V CB 2.021 33.899 31.823 0.092 0.000 0.991 98 V HN 0.907 nan 8.190 nan 0.000 0.434 99 S N 6.026 121.796 115.700 0.116 0.000 2.549 99 S HA 0.680 5.150 4.470 0.000 0.000 0.280 99 S C -1.193 173.464 174.600 0.095 0.000 1.109 99 S CA -0.477 57.776 58.200 0.089 0.000 0.905 99 S CB 1.729 64.939 63.200 0.016 0.000 1.081 99 S HN 0.830 nan 8.310 nan 0.000 0.477 100 L N 3.573 124.845 121.223 0.082 0.000 2.280 100 L HA 0.658 4.998 4.340 0.000 0.000 0.287 100 L C -1.141 175.680 176.870 -0.081 0.000 1.023 100 L CA -0.364 54.477 54.840 0.001 0.000 0.819 100 L CB 0.938 43.012 42.059 0.024 0.000 1.212 100 L HN 0.463 nan 8.230 nan 0.000 0.420 101 V N 5.473 125.342 119.914 -0.076 0.000 2.481 101 V HA 0.977 5.097 4.120 0.000 0.000 0.286 101 V C 0.659 176.701 176.094 -0.087 0.000 1.042 101 V CA 0.345 62.602 62.300 -0.071 0.000 0.928 101 V CB 0.565 32.362 31.823 -0.044 0.000 0.986 101 V HN 1.011 nan 8.190 nan 0.000 0.462 102 G N 2.370 111.120 108.800 -0.082 0.000 2.529 102 G HA2 0.847 4.807 3.960 0.000 0.000 0.238 102 G HA3 0.847 4.807 3.960 0.000 0.000 0.238 102 G C -1.254 173.609 174.900 -0.062 0.000 1.207 102 G CA 0.179 45.230 45.100 -0.080 0.000 0.928 102 G HN 1.365 nan 8.290 nan 0.000 0.495 103 A N -2.558 120.226 122.820 -0.059 0.000 2.599 103 A HA 0.772 5.093 4.320 0.000 0.000 0.294 103 A C 0.551 178.120 177.584 -0.026 0.000 1.055 103 A CA 0.945 52.959 52.037 -0.038 0.000 0.683 103 A CB 0.717 19.701 19.000 -0.028 0.000 1.278 103 A HN 2.700 nan 8.150 nan 0.000 0.412 104 G N -0.107 108.694 108.800 0.001 0.000 2.160 104 G HA2 -0.195 3.765 3.960 0.000 0.000 0.244 104 G HA3 -0.195 3.765 3.960 0.000 0.000 0.244 104 G C 0.597 175.552 174.900 0.092 0.000 1.022 104 G CA 0.763 45.892 45.100 0.048 0.000 0.741 104 G HN 0.894 nan 8.290 nan 0.000 0.508 105 M N -0.849 118.775 119.600 0.040 0.000 2.541 105 M HA 0.157 4.637 4.480 0.000 0.000 0.252 105 M C 2.362 178.699 176.300 0.062 0.000 1.125 105 M CA 1.062 56.391 55.300 0.049 0.000 1.091 105 M CB 0.026 32.615 32.600 -0.018 0.000 1.420 105 M HN 0.328 nan 8.290 nan 0.000 0.486 106 K N 0.753 121.177 120.400 0.041 0.000 2.025 106 K HA -0.128 4.192 4.320 0.000 0.000 0.207 106 K C 1.844 178.454 176.600 0.017 0.000 1.049 106 K CA 1.839 58.138 56.287 0.021 0.000 0.933 106 K CB 0.011 32.515 32.500 0.006 0.000 0.714 106 K HN 0.307 nan 8.250 nan 0.000 0.438 107 S N -0.253 115.460 115.700 0.022 0.000 2.607 107 S HA -0.034 4.436 4.470 0.000 0.000 0.224 107 S C 0.121 174.569 174.600 -0.254 0.000 0.969 107 S CA -0.081 58.069 58.200 -0.083 0.000 0.927 107 S CB -0.203 62.944 63.200 -0.088 0.000 0.772 107 S HN 0.259 nan 8.310 nan 0.000 0.533 108 H N 1.619 120.696 119.070 0.011 0.000 2.716 108 H HA 0.273 4.829 4.556 0.000 0.000 0.260 108 H C -2.253 173.094 175.328 0.031 0.000 1.280 108 H CA -1.463 54.600 56.048 0.025 0.000 1.506 108 H CB 1.637 31.418 29.762 0.031 0.000 1.514 108 H HN 0.288 nan 8.280 nan 0.000 0.502 109 P HA -0.042 nan 4.420 nan 0.000 0.225 109 P C 1.700 179.059 177.300 0.099 0.000 1.156 109 P CA 0.644 63.787 63.100 0.072 0.000 0.787 109 P CB 0.200 31.921 31.700 0.035 0.000 0.802 110 G N 0.824 109.696 108.800 0.120 0.000 2.485 110 G HA2 -0.226 3.734 3.960 0.000 0.000 0.221 110 G HA3 -0.226 3.734 3.960 0.000 0.000 0.221 110 G C 1.583 176.601 174.900 0.196 0.000 1.115 110 G CA 0.736 45.917 45.100 0.135 0.000 0.751 110 G HN 0.193 nan 8.290 nan 0.000 0.567 111 V N 0.897 120.947 119.914 0.225 0.000 2.358 111 V HA -0.167 3.953 4.120 0.000 0.000 0.246 111 V C 3.104 179.370 176.094 0.287 0.000 1.047 111 V CA 2.304 64.783 62.300 0.300 0.000 1.035 111 V CB -0.969 30.937 31.823 0.137 0.000 0.658 111 V HN 0.394 nan 8.190 nan 0.000 0.452 112 T N 0.555 115.205 114.554 0.161 0.000 2.737 112 T HA -0.114 4.236 4.350 0.000 0.000 0.265 112 T C 2.128 176.939 174.700 0.185 0.000 1.038 112 T CA 1.546 63.719 62.100 0.122 0.000 1.144 112 T CB -0.469 68.424 68.868 0.041 0.000 0.866 112 T HN 0.551 nan 8.240 nan 0.000 0.434 113 A N 1.930 124.841 122.820 0.151 0.000 1.865 113 A HA -0.191 4.129 4.320 0.000 0.000 0.217 113 A C 2.208 179.883 177.584 0.151 0.000 1.191 113 A CA 1.819 53.932 52.037 0.127 0.000 0.623 113 A CB -0.722 18.331 19.000 0.088 0.000 0.826 113 A HN 0.571 nan 8.150 nan 0.000 0.444 114 E N -1.664 118.640 120.200 0.174 0.000 2.204 114 E HA -0.166 4.184 4.350 0.000 0.000 0.195 114 E C 1.694 178.394 176.600 0.168 0.000 0.990 114 E CA 1.035 57.491 56.400 0.092 0.000 0.821 114 E CB -0.240 29.449 29.700 -0.019 0.000 0.750 114 E HN 0.720 nan 8.360 nan 0.000 0.477 115 F N 0.970 121.071 119.950 0.253 0.000 2.102 115 F HA -0.235 4.292 4.527 0.000 0.000 0.298 115 F C 2.149 178.013 175.800 0.106 0.000 1.105 115 F CA 1.200 59.347 58.000 0.245 0.000 1.239 115 F CB 0.102 39.213 39.000 0.186 0.000 0.991 115 F HN -0.028 nan 8.300 nan 0.000 0.474 116 M N 0.114 119.926 119.600 0.353 0.000 2.175 116 M HA -0.145 4.335 4.480 0.000 0.000 0.264 116 M C 1.960 178.304 176.300 0.074 0.000 1.063 116 M CA 1.405 56.831 55.300 0.210 0.000 1.119 116 M CB -1.476 31.225 32.600 0.168 0.000 1.377 116 M HN 0.248 nan 8.290 nan 0.000 0.415 117 E N 0.658 120.887 120.200 0.048 0.000 2.077 117 E HA -0.116 4.234 4.350 0.000 0.000 0.193 117 E C 2.176 178.746 176.600 -0.051 0.000 0.989 117 E CA 1.321 57.718 56.400 -0.005 0.000 0.800 117 E CB -0.167 29.523 29.700 -0.017 0.000 0.746 117 E HN 0.511 nan 8.360 nan 0.000 0.452 118 A N 0.937 123.699 122.820 -0.096 0.000 1.908 118 A HA -0.175 4.145 4.320 0.000 0.000 0.218 118 A C 2.022 179.531 177.584 -0.126 0.000 1.181 118 A CA 1.240 53.191 52.037 -0.143 0.000 0.627 118 A CB -0.372 18.499 19.000 -0.215 0.000 0.818 118 A HN 0.108 nan 8.150 nan 0.000 0.445 119 L N -0.571 120.570 121.223 -0.136 0.000 2.395 119 L HA 0.061 4.401 4.340 0.000 0.000 0.218 119 L C 2.366 179.210 176.870 -0.043 0.000 1.130 119 L CA 1.447 56.228 54.840 -0.098 0.000 0.826 119 L CB -0.790 41.211 42.059 -0.097 0.000 0.941 119 L HN 0.503 nan 8.230 nan 0.000 0.451 120 R N -0.019 120.463 120.500 -0.030 0.000 2.062 120 R HA -0.116 4.224 4.340 0.000 0.000 0.229 120 R C 1.172 177.457 176.300 -0.025 0.000 1.128 120 R CA 1.429 57.519 56.100 -0.016 0.000 0.960 120 R CB -0.022 30.274 30.300 -0.006 0.000 0.855 120 R HN 0.241 nan 8.270 nan 0.000 0.432 121 D N 0.407 120.785 120.400 -0.037 0.000 2.371 121 D HA -0.069 4.571 4.640 0.000 0.000 0.221 121 D C 1.326 177.604 176.300 -0.035 0.000 0.986 121 D CA 0.807 54.785 54.000 -0.037 0.000 0.899 121 D CB 0.573 41.345 40.800 -0.047 0.000 0.902 121 D HN 0.310 nan 8.370 nan 0.000 0.530 122 V N -2.950 116.941 119.914 -0.037 0.000 3.427 122 V HA 0.241 4.362 4.120 0.000 0.000 0.305 122 V C 0.512 176.593 176.094 -0.023 0.000 1.412 122 V CA -0.396 61.885 62.300 -0.031 0.000 1.086 122 V CB -0.706 31.095 31.823 -0.036 0.000 0.964 122 V HN 0.173 nan 8.190 nan 0.000 0.439 123 N N 0.201 118.889 118.700 -0.020 0.000 2.771 123 N HA -0.145 4.595 4.740 0.000 0.000 0.249 123 N C -0.704 174.800 175.510 -0.010 0.000 1.069 123 N CA 0.530 53.572 53.050 -0.013 0.000 0.688 123 N CB -0.541 37.939 38.487 -0.011 0.000 0.928 123 N HN 0.464 nan 8.380 nan 0.000 0.551 124 V N 2.617 122.525 119.914 -0.011 0.000 2.349 124 V HA 0.249 4.369 4.120 0.000 0.000 0.284 124 V C 0.293 176.390 176.094 0.005 0.000 1.014 124 V CA -1.018 61.278 62.300 -0.005 0.000 0.826 124 V CB 1.401 33.218 31.823 -0.011 0.000 1.009 124 V HN 0.414 nan 8.190 nan 0.000 0.431 125 N N 5.272 123.977 118.700 0.008 0.000 2.520 125 N HA 0.277 5.017 4.740 0.000 0.000 0.273 125 N C -0.677 174.849 175.510 0.026 0.000 1.155 125 N CA -0.279 52.781 53.050 0.016 0.000 0.967 125 N CB 1.676 40.169 38.487 0.010 0.000 1.092 125 N HN 0.453 nan 8.380 nan 0.000 0.457 126 I N 2.094 122.688 120.570 0.041 0.000 2.416 126 I HA 0.055 4.225 4.170 0.000 0.000 0.288 126 I C 1.532 177.669 176.117 0.033 0.000 1.051 126 I CA -0.060 61.272 61.300 0.054 0.000 1.375 126 I CB 0.834 38.884 38.000 0.085 0.000 1.407 126 I HN 0.613 nan 8.210 nan 0.000 0.516 127 E N 4.559 124.774 120.200 0.025 0.000 2.127 127 E HA 0.179 4.529 4.350 0.000 0.000 0.191 127 E C -0.432 176.174 176.600 0.009 0.000 0.964 127 E CA 0.686 57.093 56.400 0.011 0.000 0.832 127 E CB 0.285 29.985 29.700 0.001 0.000 0.790 127 E HN 0.340 nan 8.360 nan 0.000 0.465 128 L N 0.427 121.657 121.223 0.013 0.000 2.393 128 L HA 0.478 4.818 4.340 0.000 0.000 0.260 128 L C -0.900 175.975 176.870 0.008 0.000 1.002 128 L CA -0.453 54.391 54.840 0.007 0.000 0.818 128 L CB 2.239 44.299 42.059 0.002 0.000 1.369 128 L HN -0.068 nan 8.230 nan 0.000 0.412 129 I N 0.658 121.225 120.570 -0.005 0.000 2.533 129 I HA 0.588 4.758 4.170 0.000 0.000 0.290 129 I C -0.706 175.387 176.117 -0.040 0.000 1.056 129 I CA -0.434 60.849 61.300 -0.028 0.000 1.057 129 I CB 2.171 40.152 38.000 -0.031 0.000 1.240 129 I HN 0.484 nan 8.210 nan 0.000 0.423 130 S N 4.075 119.737 115.700 -0.063 0.000 2.776 130 S HA 0.667 5.137 4.470 0.000 0.000 0.284 130 S C -0.611 173.932 174.600 -0.096 0.000 1.160 130 S CA -0.388 57.775 58.200 -0.061 0.000 1.051 130 S CB 1.136 64.312 63.200 -0.039 0.000 1.037 130 S HN 0.792 nan 8.310 nan 0.000 0.485 131 T N 1.144 115.639 114.554 -0.097 0.000 2.916 131 T HA 0.897 5.247 4.350 0.000 0.000 0.292 131 T C -0.160 174.490 174.700 -0.084 0.000 1.055 131 T CA -0.369 61.659 62.100 -0.120 0.000 1.009 131 T CB 1.653 70.428 68.868 -0.153 0.000 1.118 131 T HN 0.949 nan 8.240 nan 0.000 0.497 132 S N 0.202 115.851 115.700 -0.084 0.000 2.840 132 S HA 0.462 4.932 4.470 0.000 0.000 0.307 132 S C 0.558 175.124 174.600 -0.058 0.000 1.180 132 S CA -0.951 57.212 58.200 -0.061 0.000 0.846 132 S CB 1.015 64.183 63.200 -0.053 0.000 1.233 132 S HN 0.746 nan 8.310 nan 0.000 0.548 133 E N 0.245 120.420 120.200 -0.042 0.000 2.409 133 E HA -0.007 4.343 4.350 0.000 0.000 0.198 133 E C 1.235 177.811 176.600 -0.041 0.000 1.024 133 E CA 1.424 57.804 56.400 -0.032 0.000 0.861 133 E CB -0.494 29.194 29.700 -0.019 0.000 0.788 133 E HN 0.685 nan 8.360 nan 0.000 0.521 134 I N -3.162 117.377 120.570 -0.051 0.000 4.338 134 I HA 0.321 4.491 4.170 0.000 0.000 0.329 134 I C 0.342 176.416 176.117 -0.071 0.000 1.378 134 I CA -0.524 60.743 61.300 -0.055 0.000 1.170 134 I CB 0.779 38.754 38.000 -0.042 0.000 1.206 134 I HN -0.214 nan 8.210 nan 0.000 0.432 135 R N 1.684 122.131 120.500 -0.088 0.000 2.561 135 R HA 0.577 4.917 4.340 0.000 0.000 0.266 135 R C -2.108 174.098 176.300 -0.157 0.000 1.091 135 R CA -0.591 55.445 56.100 -0.106 0.000 0.927 135 R CB 2.362 32.614 30.300 -0.079 0.000 1.240 135 R HN 0.240 nan 8.270 nan 0.000 0.449 136 I N 3.254 123.688 120.570 -0.227 0.000 2.464 136 I HA 0.237 4.408 4.170 0.000 0.000 0.277 136 I C -0.576 175.306 176.117 -0.392 0.000 1.040 136 I CA -0.441 60.616 61.300 -0.404 0.000 1.153 136 I CB 1.930 39.506 38.000 -0.706 0.000 1.274 136 I HN 0.471 nan 8.210 nan 0.000 0.469 137 S N 5.335 120.890 115.700 -0.243 0.000 2.462 137 S HA 0.650 5.120 4.470 0.000 0.000 0.294 137 S C -0.180 174.360 174.600 -0.099 0.000 1.144 137 S CA -0.625 57.503 58.200 -0.120 0.000 1.088 137 S CB 1.913 65.077 63.200 -0.060 0.000 1.009 137 S HN 0.432 nan 8.310 nan 0.000 0.484 138 V N 1.957 121.879 119.914 0.013 0.000 3.001 138 V HA 0.720 4.840 4.120 0.000 0.000 0.314 138 V C -0.965 175.168 176.094 0.065 0.000 1.099 138 V CA -1.042 61.294 62.300 0.061 0.000 0.989 138 V CB 1.371 33.303 31.823 0.181 0.000 1.040 138 V HN 0.728 nan 8.190 nan 0.000 0.434 139 L N 3.453 124.703 121.223 0.045 0.000 2.334 139 L HA 0.844 5.184 4.340 0.000 0.000 0.276 139 L C -0.570 176.318 176.870 0.031 0.000 1.014 139 L CA -0.573 54.285 54.840 0.031 0.000 0.815 139 L CB 1.746 43.812 42.059 0.012 0.000 1.268 139 L HN 0.868 nan 8.230 nan 0.000 0.428 140 I N -1.146 119.437 120.570 0.022 0.000 3.434 140 I HA 0.542 4.712 4.170 0.000 0.000 0.317 140 I C -0.706 175.411 176.117 0.000 0.000 1.230 140 I CA -1.137 60.171 61.300 0.014 0.000 0.918 140 I CB 0.809 38.823 38.000 0.023 0.000 1.337 140 I HN 0.283 nan 8.210 nan 0.000 0.482 141 R N 1.130 121.627 120.500 -0.005 0.000 2.594 141 R HA 0.212 4.552 4.340 0.000 0.000 0.272 141 R C 0.834 177.129 176.300 -0.008 0.000 1.074 141 R CA -0.108 55.984 56.100 -0.013 0.000 1.105 141 R CB 0.475 30.767 30.300 -0.014 0.000 1.008 141 R HN 0.796 nan 8.270 nan 0.000 0.472 142 E N 1.199 121.391 120.200 -0.013 0.000 2.086 142 E HA -0.249 4.101 4.350 0.000 0.000 0.205 142 E C 0.706 177.304 176.600 -0.004 0.000 1.027 142 E CA 1.831 58.226 56.400 -0.008 0.000 0.830 142 E CB 0.142 29.834 29.700 -0.013 0.000 0.751 142 E HN 0.485 nan 8.360 nan 0.000 0.456 143 D N 0.227 120.623 120.400 -0.006 0.000 2.348 143 D HA -0.088 4.553 4.640 0.000 0.000 0.216 143 D C 0.841 177.139 176.300 -0.002 0.000 0.970 143 D CA 0.751 54.748 54.000 -0.004 0.000 0.889 143 D CB -0.140 40.656 40.800 -0.007 0.000 0.912 143 D HN 0.168 nan 8.370 nan 0.000 0.524 144 D N -0.356 120.042 120.400 -0.002 0.000 2.350 144 D HA 0.069 4.709 4.640 0.000 0.000 0.213 144 D C 2.197 178.497 176.300 0.001 0.000 1.031 144 D CA -0.091 53.908 54.000 -0.002 0.000 0.861 144 D CB 0.118 40.916 40.800 -0.003 0.000 0.926 144 D HN 0.178 nan 8.370 nan 0.000 0.520 145 L N 0.753 121.979 121.223 0.006 0.000 1.990 145 L HA -0.235 4.105 4.340 0.000 0.000 0.213 145 L C 1.775 178.654 176.870 0.015 0.000 1.072 145 L CA 1.417 56.264 54.840 0.012 0.000 0.755 145 L CB -0.267 41.802 42.059 0.016 0.000 0.889 145 L HN -0.049 nan 8.230 nan 0.000 0.432 146 D N -0.117 120.293 120.400 0.017 0.000 2.117 146 D HA -0.165 4.475 4.640 0.000 0.000 0.197 146 D C 2.194 178.506 176.300 0.020 0.000 0.987 146 D CA 1.490 55.505 54.000 0.024 0.000 0.829 146 D CB -0.213 40.598 40.800 0.018 0.000 0.961 146 D HN 0.346 nan 8.370 nan 0.000 0.460 147 A N 0.749 123.573 122.820 0.007 0.000 1.933 147 A HA -0.026 4.294 4.320 0.000 0.000 0.218 147 A C 2.256 179.832 177.584 -0.013 0.000 1.175 147 A CA 2.152 54.188 52.037 -0.002 0.000 0.628 147 A CB -0.699 18.296 19.000 -0.008 0.000 0.814 147 A HN 0.241 nan 8.150 nan 0.000 0.444 148 A N -0.165 122.644 122.820 -0.019 0.000 1.873 148 A HA 0.231 4.551 4.320 0.000 0.000 0.215 148 A C 2.528 180.074 177.584 -0.062 0.000 1.186 148 A CA 1.928 53.935 52.037 -0.050 0.000 0.616 148 A CB -1.081 17.895 19.000 -0.040 0.000 0.823 148 A HN 1.026 nan 8.150 nan 0.000 0.442 149 A N -0.399 122.410 122.820 -0.018 0.000 1.902 149 A HA -0.022 4.298 4.320 0.000 0.000 0.217 149 A C 2.489 180.123 177.584 0.084 0.000 1.181 149 A CA 2.817 54.853 52.037 -0.002 0.000 0.623 149 A CB -1.014 18.031 19.000 0.075 0.000 0.818 149 A HN 0.734 nan 8.150 nan 0.000 0.443 150 R N -0.643 119.918 120.500 0.102 0.000 2.091 150 R HA 0.086 4.426 4.340 0.000 0.000 0.238 150 R C 2.550 178.885 176.300 0.058 0.000 1.136 150 R CA 2.316 58.481 56.100 0.109 0.000 0.959 150 R CB -1.734 28.596 30.300 0.050 0.000 0.856 150 R HN 0.952 nan 8.270 nan 0.000 0.437 151 A N 0.802 123.619 122.820 -0.005 0.000 1.877 151 A HA 0.033 4.353 4.320 0.000 0.000 0.216 151 A C 2.515 180.058 177.584 -0.068 0.000 1.186 151 A CA 1.478 53.485 52.037 -0.050 0.000 0.620 151 A CB -0.314 18.635 19.000 -0.084 0.000 0.822 151 A HN 0.465 nan 8.150 nan 0.000 0.443 152 L N -1.627 119.544 121.223 -0.088 0.000 2.056 152 L HA -0.155 4.185 4.340 0.000 0.000 0.207 152 L C 2.676 179.576 176.870 0.050 0.000 1.078 152 L CA 1.141 55.947 54.840 -0.055 0.000 0.749 152 L CB -0.728 41.236 42.059 -0.158 0.000 0.901 152 L HN 0.460 nan 8.230 nan 0.000 0.433 153 H N -0.260 118.843 119.070 0.054 0.000 2.352 153 H HA -0.218 4.339 4.556 0.000 0.000 0.299 153 H C 2.153 177.509 175.328 0.047 0.000 1.097 153 H CA 1.844 57.929 56.048 0.062 0.000 1.311 153 H CB 0.135 29.915 29.762 0.028 0.000 1.377 153 H HN 0.432 nan 8.280 nan 0.000 0.504 154 E N 0.280 120.554 120.200 0.124 0.000 2.112 154 E HA -0.168 4.182 4.350 0.000 0.000 0.190 154 E C 2.242 178.821 176.600 -0.034 0.000 0.979 154 E CA 0.529 56.952 56.400 0.038 0.000 0.814 154 E CB 0.255 29.958 29.700 0.005 0.000 0.762 154 E HN 0.181 nan 8.360 nan 0.000 0.460 155 Q N 0.035 119.766 119.800 -0.115 0.000 2.096 155 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 155 Q C 0.776 176.491 176.000 -0.476 0.000 0.982 155 Q CA 1.730 57.317 55.803 -0.361 0.000 0.850 155 Q CB -0.197 28.205 28.738 -0.561 0.000 0.901 155 Q HN 0.301 nan 8.270 nan 0.000 0.422 156 F N 0.619 120.565 119.950 -0.006 0.000 2.684 156 F HA 0.334 4.861 4.527 0.000 0.000 0.298 156 F C -0.140 175.670 175.800 0.017 0.000 1.120 156 F CA -0.393 57.609 58.000 0.004 0.000 1.332 156 F CB -0.078 38.924 39.000 0.003 0.000 0.986 156 F HN -0.017 nan 8.300 nan 0.000 0.524 157 Q N 0.858 120.734 119.800 0.127 0.000 2.426 157 Q HA -0.184 4.156 4.340 0.000 0.000 0.359 157 Q C -0.392 175.688 176.000 0.133 0.000 1.381 157 Q CA 0.636 56.501 55.803 0.103 0.000 1.060 157 Q CB -1.704 27.071 28.738 0.062 0.000 1.253 157 Q HN 0.517 nan 8.270 nan 0.000 0.363 158 L N 0.000 121.338 121.223 0.191 0.000 2.949 158 L HA 0.000 4.340 4.340 0.000 0.000 0.249 158 L CA 0.000 54.968 54.840 0.212 0.000 0.813 158 L CB 0.000 42.165 42.059 0.177 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502