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 2c4b_1_B DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS DWLIYKTTDA DATA SEQUENCE YQTFTKIRSS SMGVcPKILK KcRRDSDcLA GcVcGPNGFc GS 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.048 176.094 -0.077 0.000 1.182 3 V CA 0.000 62.243 62.300 -0.095 0.000 1.235 3 V CB 0.000 31.759 31.823 -0.107 0.000 1.184 4 I N 5.356 125.870 120.570 -0.093 0.000 2.354 4 I HA 0.495 4.665 4.170 0.000 0.000 0.286 4 I C 0.138 176.245 176.117 -0.017 0.000 1.007 4 I CA -0.145 61.124 61.300 -0.051 0.000 1.167 4 I CB 1.466 39.417 38.000 -0.081 0.000 1.320 4 I HN 0.861 nan 8.210 nan 0.000 0.458 5 N N 3.090 121.782 118.700 -0.013 0.000 2.193 5 N HA 0.006 4.746 4.740 0.000 0.000 0.236 5 N C -0.125 175.352 175.510 -0.055 0.000 1.347 5 N CA -0.380 52.669 53.050 -0.001 0.000 0.812 5 N CB 0.181 38.624 38.487 -0.073 0.000 1.297 5 N HN 0.490 nan 8.380 nan 0.000 0.499 6 T N -2.881 111.648 114.554 -0.042 0.000 2.918 6 T HA 0.458 4.808 4.350 0.000 0.000 0.283 6 T C 0.990 175.658 174.700 -0.052 0.000 1.001 6 T CA -0.562 61.495 62.100 -0.073 0.000 1.041 6 T CB 0.645 69.522 68.868 0.014 0.000 1.028 6 T HN -0.128 nan 8.240 nan 0.000 0.511 7 F N 0.824 120.815 119.950 0.068 0.000 2.069 7 F HA -0.069 4.460 4.527 0.004 0.000 0.298 7 F C 2.420 178.263 175.800 0.073 0.000 1.113 7 F CA 1.716 59.759 58.000 0.072 0.000 1.214 7 F CB -0.531 38.504 39.000 0.058 0.000 0.978 7 F HN 0.598 nan 8.300 nan 0.000 0.474 8 D N -0.474 120.080 120.400 0.257 0.000 2.144 8 D HA -0.087 4.554 4.640 0.000 0.000 0.200 8 D C 2.503 178.885 176.300 0.135 0.000 0.978 8 D CA 1.428 55.528 54.000 0.168 0.000 0.833 8 D CB -0.823 40.053 40.800 0.126 0.000 0.961 8 D HN 0.365 nan 8.370 nan 0.000 0.470 9 G N 0.899 109.770 108.800 0.118 0.000 2.402 9 G HA2 -0.172 3.788 3.960 0.000 0.000 0.216 9 G HA3 -0.172 3.788 3.960 0.000 0.000 0.216 9 G C 1.874 176.859 174.900 0.141 0.000 1.162 9 G CA 0.513 45.682 45.100 0.115 0.000 0.777 9 G HN 0.208 nan 8.290 nan 0.000 0.539 10 V N 1.480 121.465 119.914 0.119 0.000 2.453 10 V HA -0.053 4.068 4.120 0.000 0.000 0.247 10 V C 3.294 179.469 176.094 0.135 0.000 1.048 10 V CA 1.779 64.144 62.300 0.109 0.000 1.049 10 V CB -0.718 31.138 31.823 0.054 0.000 0.672 10 V HN 0.461 nan 8.190 nan 0.000 0.457 11 A N 0.211 123.124 122.820 0.154 0.000 1.883 11 A HA -0.267 4.053 4.320 0.000 0.000 0.217 11 A C 1.989 179.649 177.584 0.126 0.000 1.186 11 A CA 2.173 54.305 52.037 0.157 0.000 0.624 11 A CB -0.645 18.456 19.000 0.169 0.000 0.822 11 A HN 0.530 nan 8.150 nan 0.000 0.444 12 D N -1.832 118.640 120.400 0.120 0.000 2.117 12 D HA -0.142 4.499 4.640 0.000 0.000 0.197 12 D C 1.703 178.041 176.300 0.064 0.000 0.987 12 D CA 1.466 55.510 54.000 0.073 0.000 0.829 12 D CB -0.478 40.365 40.800 0.073 0.000 0.961 12 D HN 0.595 nan 8.370 nan 0.000 0.460 13 Y N 1.220 121.540 120.300 0.034 0.000 2.145 13 Y HA -0.133 4.417 4.550 -0.000 0.000 0.286 13 Y C 2.252 178.171 175.900 0.031 0.000 1.145 13 Y CA 1.209 59.367 58.100 0.097 0.000 1.148 13 Y CB -0.337 38.207 38.460 0.139 0.000 0.981 13 Y HN -0.098 nan 8.280 nan 0.000 0.507 14 L N -0.149 121.188 121.223 0.189 0.000 2.012 14 L HA -0.307 4.033 4.340 0.000 0.000 0.210 14 L C 2.502 179.252 176.870 -0.201 0.000 1.073 14 L CA 1.796 56.651 54.840 0.025 0.000 0.748 14 L CB -0.601 41.482 42.059 0.039 0.000 0.891 14 L HN 0.304 nan 8.230 nan 0.000 0.431 15 Q N -1.101 118.632 119.800 -0.113 0.000 2.167 15 Q HA -0.149 4.192 4.340 0.000 0.000 0.202 15 Q C 2.105 177.901 176.000 -0.339 0.000 0.970 15 Q CA 1.806 57.503 55.803 -0.177 0.000 0.855 15 Q CB -0.096 28.624 28.738 -0.031 0.000 0.911 15 Q HN 0.535 nan 8.270 nan 0.000 0.438 16 T N -0.417 113.873 114.554 -0.441 0.000 2.809 16 T HA -0.075 4.275 4.350 0.000 0.000 0.260 16 T C 0.960 175.106 174.700 -0.924 0.000 1.039 16 T CA 1.062 62.710 62.100 -0.753 0.000 1.141 16 T CB -0.116 68.135 68.868 -1.028 0.000 0.869 16 T HN 0.279 nan 8.240 nan 0.000 0.437 17 Y N -0.324 119.682 120.300 -0.490 0.000 2.442 17 Y HA 0.334 4.884 4.550 0.000 0.000 0.250 17 Y C 0.757 176.478 175.900 -0.298 0.000 1.113 17 Y CA -0.770 57.062 58.100 -0.447 0.000 1.273 17 Y CB -0.376 37.745 38.460 -0.566 0.000 1.138 17 Y HN 0.409 nan 8.280 nan 0.000 0.522 18 H N 0.408 119.212 119.070 -0.443 0.000 2.862 18 H HA -0.184 4.372 4.556 0.000 0.000 0.290 18 H C -0.200 175.138 175.328 0.017 0.000 1.211 18 H CA 0.694 56.401 56.048 -0.569 0.000 1.140 18 H CB -1.321 28.204 29.762 -0.394 0.000 1.341 18 H HN 0.431 nan 8.280 nan 0.000 0.392 19 K N -0.679 119.835 120.400 0.190 0.000 2.607 19 K HA 0.545 4.865 4.320 0.000 0.000 0.287 19 K C -1.028 175.725 176.600 0.255 0.000 0.996 19 K CA -1.075 55.364 56.287 0.252 0.000 0.876 19 K CB 1.642 34.282 32.500 0.233 0.000 1.496 19 K HN -0.019 nan 8.250 nan 0.000 0.415 20 L N 1.478 122.782 121.223 0.136 0.000 2.436 20 L HA 0.347 4.687 4.340 0.000 0.000 0.265 20 L C -2.010 174.890 176.870 0.050 0.000 1.168 20 L CA -1.913 52.932 54.840 0.009 0.000 0.815 20 L CB 0.395 42.361 42.059 -0.154 0.000 1.109 20 L HN 0.528 nan 8.230 nan 0.000 0.462 21 P HA -0.034 nan 4.420 nan 0.000 0.270 21 P C -0.414 176.849 177.300 -0.060 0.000 1.227 21 P CA -0.186 62.593 63.100 -0.534 0.000 0.788 21 P CB 0.351 31.713 31.700 -0.564 0.000 0.926 22 D N 0.060 120.406 120.400 -0.091 0.000 2.371 22 D HA -0.144 4.496 4.640 0.000 0.000 0.221 22 D C 0.819 177.093 176.300 -0.043 0.000 0.986 22 D CA 0.630 54.618 54.000 -0.019 0.000 0.899 22 D CB -1.075 39.714 40.800 -0.017 0.000 0.902 22 D HN 0.328 nan 8.370 nan 0.000 0.530 23 N N -0.166 118.466 118.700 -0.115 0.000 2.571 23 N HA -0.143 4.597 4.740 0.000 0.000 0.189 23 N C -0.537 174.758 175.510 -0.359 0.000 1.154 23 N CA 0.074 52.987 53.050 -0.229 0.000 0.907 23 N CB -0.394 37.915 38.487 -0.296 0.000 0.977 23 N HN 0.226 nan 8.380 nan 0.000 0.449 24 Y N 1.297 121.557 120.300 -0.067 0.000 2.361 24 Y HA 0.528 5.078 4.550 -0.000 0.000 0.332 24 Y C 0.707 176.583 175.900 -0.039 0.000 1.101 24 Y CA -1.074 56.994 58.100 -0.052 0.000 1.137 24 Y CB 1.366 39.808 38.460 -0.030 0.000 1.207 24 Y HN -0.030 nan 8.280 nan 0.000 0.463 25 I N -0.943 119.678 120.570 0.085 0.000 2.769 25 I HA 0.663 4.833 4.170 0.000 0.000 0.298 25 I C -0.185 175.951 176.117 0.031 0.000 1.128 25 I CA -1.126 60.198 61.300 0.041 0.000 1.031 25 I CB 2.241 40.230 38.000 -0.018 0.000 1.235 25 I HN 0.569 nan 8.210 nan 0.000 0.423 26 T N 0.516 115.095 114.554 0.042 0.000 2.813 26 T HA 0.294 4.644 4.350 0.000 0.000 0.297 26 T C 0.818 175.520 174.700 0.003 0.000 1.036 26 T CA -0.404 61.720 62.100 0.040 0.000 1.044 26 T CB 1.197 70.102 68.868 0.063 0.000 0.993 26 T HN 0.802 nan 8.240 nan 0.000 0.535 27 K N 0.311 120.726 120.400 0.025 0.000 2.063 27 K HA -0.131 4.189 4.320 0.000 0.000 0.208 27 K C 2.648 179.354 176.600 0.176 0.000 1.048 27 K CA 1.519 57.857 56.287 0.085 0.000 0.928 27 K CB -0.495 32.125 32.500 0.201 0.000 0.713 27 K HN 0.634 nan 8.250 nan 0.000 0.442 28 S N 1.008 116.785 115.700 0.128 0.000 2.368 28 S HA -0.161 4.309 4.470 0.000 0.000 0.224 28 S C 1.736 176.400 174.600 0.106 0.000 1.029 28 S CA 1.292 59.564 58.200 0.119 0.000 0.988 28 S CB -0.043 63.207 63.200 0.084 0.000 0.838 28 S HN 0.261 nan 8.310 nan 0.000 0.462 29 E N 0.683 120.930 120.200 0.078 0.000 2.077 29 E HA -0.073 4.278 4.350 0.000 0.000 0.193 29 E C 2.391 179.034 176.600 0.072 0.000 0.989 29 E CA 1.063 57.500 56.400 0.061 0.000 0.800 29 E CB -0.307 29.418 29.700 0.041 0.000 0.746 29 E HN 0.630 nan 8.360 nan 0.000 0.452 30 A N 1.181 124.042 122.820 0.069 0.000 1.898 30 A HA -0.276 4.044 4.320 0.000 0.000 0.216 30 A C 2.138 179.887 177.584 0.274 0.000 1.181 30 A CA 1.667 53.760 52.037 0.094 0.000 0.620 30 A CB -0.567 18.364 19.000 -0.115 0.000 0.819 30 A HN 0.240 nan 8.150 nan 0.000 0.442 31 Q N -0.444 119.561 119.800 0.341 0.000 2.096 31 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 31 Q C 2.064 178.151 176.000 0.144 0.000 0.982 31 Q CA 1.776 57.736 55.803 0.261 0.000 0.850 31 Q CB -0.358 28.499 28.738 0.199 0.000 0.901 31 Q HN 0.605 nan 8.270 nan 0.000 0.422 32 A N 0.266 123.155 122.820 0.116 0.000 2.067 32 A HA -0.067 4.253 4.320 0.000 0.000 0.219 32 A C 1.814 179.440 177.584 0.070 0.000 1.158 32 A CA 0.799 52.881 52.037 0.075 0.000 0.661 32 A CB -0.322 18.715 19.000 0.062 0.000 0.801 32 A HN 0.456 nan 8.150 nan 0.000 0.452 33 L N -1.640 119.635 121.223 0.087 0.000 2.591 33 L HA 0.205 4.545 4.340 0.000 0.000 0.228 33 L C 1.629 178.550 176.870 0.084 0.000 1.133 33 L CA 0.615 55.499 54.840 0.074 0.000 0.880 33 L CB 0.025 42.125 42.059 0.068 0.000 1.033 33 L HN 0.567 nan 8.230 nan 0.000 0.450 34 G N -1.323 107.538 108.800 0.101 0.000 2.184 34 G HA2 -0.285 3.675 3.960 0.000 0.000 0.206 34 G HA3 -0.285 3.675 3.960 0.000 0.000 0.206 34 G C -0.145 174.827 174.900 0.120 0.000 0.995 34 G CA -0.377 44.773 45.100 0.084 0.000 0.651 34 G HN 0.269 nan 8.290 nan 0.000 0.511 35 W N 1.595 122.890 121.300 -0.009 0.000 2.251 35 W HA 0.504 5.164 4.660 -0.000 0.000 0.327 35 W C -0.190 176.325 176.519 -0.007 0.000 1.361 35 W CA -0.125 57.210 57.345 -0.016 0.000 1.234 35 W CB 0.804 30.251 29.460 -0.022 0.000 1.212 35 W HN 0.317 nan 8.180 nan 0.000 0.557 36 V N 8.649 128.146 119.914 -0.695 0.000 2.525 36 V HA 0.368 4.488 4.120 0.000 0.000 0.299 36 V C 1.005 176.498 176.094 -1.002 0.000 1.034 36 V CA -0.281 61.548 62.300 -0.786 0.000 0.863 36 V CB 0.727 32.350 31.823 -0.333 0.000 0.999 36 V HN 0.879 nan 8.190 nan 0.000 0.423 37 A N 3.906 126.042 122.820 -1.139 0.000 1.903 37 A HA -0.184 4.136 4.320 0.000 0.000 0.219 37 A C 2.228 179.763 177.584 -0.081 0.000 1.191 37 A CA 2.627 54.342 52.037 -0.538 0.000 0.638 37 A CB -0.608 18.222 19.000 -0.283 0.000 0.823 37 A HN 1.253 nan 8.150 nan 0.000 0.451 38 S N -0.894 114.764 115.700 -0.070 0.000 2.595 38 S HA -0.022 4.448 4.470 0.000 0.000 0.235 38 S C 1.388 176.111 174.600 0.206 0.000 0.974 38 S CA 1.271 59.536 58.200 0.109 0.000 0.942 38 S CB -0.184 63.035 63.200 0.032 0.000 0.766 38 S HN 0.645 nan 8.310 nan 0.000 0.536 39 K N 0.290 120.708 120.400 0.031 0.000 2.354 39 K HA 0.269 4.589 4.320 0.000 0.000 0.194 39 K C 1.224 177.653 176.600 -0.285 0.000 1.045 39 K CA 0.362 56.630 56.287 -0.031 0.000 1.026 39 K CB -0.020 32.433 32.500 -0.078 0.000 0.866 39 K HN 0.455 nan 8.250 nan 0.000 0.530 40 G N 3.510 112.007 108.800 -0.504 0.000 2.225 40 G HA2 -0.256 3.704 3.960 0.000 0.000 0.267 40 G HA3 -0.256 3.704 3.960 0.000 0.000 0.267 40 G C 0.140 174.824 174.900 -0.359 0.000 1.024 40 G CA 0.731 45.208 45.100 -1.039 0.000 0.784 40 G HN 0.492 nan 8.290 nan 0.000 0.507 41 N N -0.302 118.371 118.700 -0.045 0.000 2.238 41 N HA 0.230 4.970 4.740 0.000 0.000 0.222 41 N C 1.654 177.269 175.510 0.174 0.000 1.133 41 N CA 0.241 53.318 53.050 0.045 0.000 0.854 41 N CB 0.190 38.695 38.487 0.030 0.000 1.041 41 N HN 0.414 nan 8.380 nan 0.000 0.510 42 L N 1.089 122.454 121.223 0.237 0.000 2.012 42 L HA 0.014 4.354 4.340 0.000 0.000 0.210 42 L C 2.145 179.060 176.870 0.075 0.000 1.073 42 L CA 2.005 56.894 54.840 0.083 0.000 0.748 42 L CB -0.813 41.087 42.059 -0.265 0.000 0.891 42 L HN 0.281 nan 8.230 nan 0.000 0.431 43 A N -1.476 121.419 122.820 0.125 0.000 2.119 43 A HA -0.095 4.225 4.320 0.000 0.000 0.216 43 A C 1.823 179.426 177.584 0.032 0.000 1.152 43 A CA 1.219 53.302 52.037 0.076 0.000 0.708 43 A CB -0.587 18.440 19.000 0.044 0.000 0.805 43 A HN 0.548 nan 8.150 nan 0.000 0.460 44 D N -0.060 120.363 120.400 0.037 0.000 2.123 44 D HA -0.100 4.540 4.640 0.000 0.000 0.200 44 D C 2.132 178.450 176.300 0.030 0.000 0.976 44 D CA 1.936 55.950 54.000 0.024 0.000 0.831 44 D CB -0.315 40.498 40.800 0.022 0.000 0.974 44 D HN 0.474 nan 8.370 nan 0.000 0.469 45 V N -1.869 118.075 119.914 0.050 0.000 3.235 45 V HA 0.452 4.572 4.120 0.000 0.000 0.259 45 V C 0.910 177.023 176.094 0.033 0.000 1.133 45 V CA 0.714 63.044 62.300 0.050 0.000 1.128 45 V CB -0.135 31.740 31.823 0.086 0.000 0.757 45 V HN 0.088 nan 8.190 nan 0.000 0.469 46 A N 0.844 123.676 122.820 0.020 0.000 3.266 46 A HA 0.729 5.049 4.320 0.000 0.000 0.310 46 A C -2.960 174.616 177.584 -0.012 0.000 1.066 46 A CA -1.242 50.792 52.037 -0.005 0.000 0.839 46 A CB 0.207 19.189 19.000 -0.030 0.000 1.192 46 A HN 0.354 nan 8.150 nan 0.000 0.496 47 P HA 0.264 nan 4.420 nan 0.000 0.262 47 P C 1.263 178.542 177.300 -0.035 0.000 1.182 47 P CA 2.223 65.312 63.100 -0.018 0.000 0.761 47 P CB 0.814 32.502 31.700 -0.019 0.000 0.795 48 G N 1.418 110.192 108.800 -0.043 0.000 2.184 48 G HA2 -0.230 3.731 3.960 0.000 0.000 0.264 48 G HA3 -0.230 3.731 3.960 0.000 0.000 0.264 48 G C 0.128 174.974 174.900 -0.091 0.000 0.975 48 G CA 0.003 45.063 45.100 -0.068 0.000 0.642 48 G HN 0.482 nan 8.290 nan 0.000 0.536 49 K N 0.774 121.131 120.400 -0.072 0.000 2.110 49 K HA 0.703 5.024 4.320 0.000 0.000 0.263 49 K C -0.058 176.469 176.600 -0.123 0.000 0.975 49 K CA -0.252 55.957 56.287 -0.130 0.000 0.895 49 K CB 1.687 34.117 32.500 -0.116 0.000 1.060 49 K HN 0.157 nan 8.250 nan 0.000 0.448 50 S N 1.426 116.952 115.700 -0.289 0.000 2.568 50 S HA 0.517 4.988 4.470 0.000 0.000 0.302 50 S C 0.258 174.715 174.600 -0.237 0.000 1.082 50 S CA -0.796 57.217 58.200 -0.311 0.000 1.009 50 S CB 1.202 64.178 63.200 -0.373 0.000 1.069 50 S HN 0.379 nan 8.310 nan 0.000 0.500 51 I N 2.335 122.737 120.570 -0.279 0.000 2.471 51 I HA 0.529 4.699 4.170 0.000 0.000 0.286 51 I C 0.825 177.010 176.117 0.114 0.000 1.079 51 I CA 0.369 61.570 61.300 -0.164 0.000 1.398 51 I CB 0.620 38.394 38.000 -0.377 0.000 1.403 51 I HN 0.738 nan 8.210 nan 0.000 0.530 52 G N 2.666 111.581 108.800 0.191 0.000 2.632 52 G HA2 0.519 4.479 3.960 0.000 0.000 0.292 52 G HA3 0.519 4.479 3.960 0.000 0.000 0.292 52 G C 0.028 175.005 174.900 0.128 0.000 1.465 52 G CA -0.003 45.197 45.100 0.167 0.000 0.824 52 G HN 0.866 nan 8.290 nan 0.000 0.509 53 G N -0.330 108.556 108.800 0.144 0.000 2.184 53 G HA2 -0.184 3.777 3.960 0.000 0.000 0.206 53 G HA3 -0.184 3.777 3.960 0.000 0.000 0.206 53 G C -0.082 174.887 174.900 0.116 0.000 0.995 53 G CA 0.341 45.550 45.100 0.181 0.000 0.651 53 G HN 0.780 nan 8.290 nan 0.000 0.511 54 D N 0.853 121.309 120.400 0.094 0.000 2.313 54 D HA 0.379 5.020 4.640 0.000 0.000 0.247 54 D C 1.201 177.531 176.300 0.050 0.000 1.094 54 D CA -0.300 53.744 54.000 0.073 0.000 0.925 54 D CB 0.909 41.763 40.800 0.089 0.000 1.188 54 D HN 0.072 nan 8.370 nan 0.000 0.430 55 I N 1.451 122.041 120.570 0.034 0.000 2.683 55 I HA -0.077 4.093 4.170 0.000 0.000 0.286 55 I C 0.252 176.425 176.117 0.093 0.000 1.175 55 I CA 0.188 61.504 61.300 0.027 0.000 1.429 55 I CB -0.320 37.676 38.000 -0.006 0.000 1.371 55 I HN 0.217 nan 8.210 nan 0.000 0.569 56 F N 6.266 126.194 119.950 -0.038 0.000 2.388 56 F HA 0.194 4.721 4.527 -0.000 0.000 0.358 56 F C 1.393 177.161 175.800 -0.054 0.000 1.122 56 F CA -0.687 57.282 58.000 -0.053 0.000 1.056 56 F CB 1.339 40.318 39.000 -0.036 0.000 1.155 56 F HN 0.560 nan 8.300 nan 0.000 0.461 57 S N 3.528 118.853 115.700 -0.624 0.000 2.447 57 S HA -0.158 4.313 4.470 0.000 0.000 0.233 57 S C 1.102 175.354 174.600 -0.579 0.000 1.006 57 S CA 1.074 58.989 58.200 -0.476 0.000 0.957 57 S CB -0.638 62.343 63.200 -0.365 0.000 0.773 57 S HN 0.888 nan 8.310 nan 0.000 0.507 58 N N 1.139 119.146 118.700 -1.156 0.000 2.735 58 N HA -0.178 4.562 4.740 0.000 0.000 0.248 58 N C 0.663 175.949 175.510 -0.374 0.000 1.083 58 N CA 0.846 53.486 53.050 -0.683 0.000 0.703 58 N CB -1.322 36.957 38.487 -0.345 0.000 1.005 58 N HN 0.499 nan 8.380 nan 0.000 0.550 59 R N 0.349 120.621 120.500 -0.380 0.000 2.105 59 R HA -0.122 4.218 4.340 0.000 0.000 0.239 59 R C 1.069 177.293 176.300 -0.127 0.000 1.135 59 R CA 1.733 57.708 56.100 -0.208 0.000 0.967 59 R CB -0.243 29.945 30.300 -0.185 0.000 0.861 59 R HN 0.655 nan 8.270 nan 0.000 0.442 60 E N -0.348 119.794 120.200 -0.096 0.000 2.482 60 E HA 0.024 4.374 4.350 0.000 0.000 0.196 60 E C 0.829 177.408 176.600 -0.034 0.000 1.047 60 E CA 0.388 56.771 56.400 -0.029 0.000 0.869 60 E CB 0.076 29.799 29.700 0.039 0.000 0.836 60 E HN 0.517 nan 8.360 nan 0.000 0.520 61 G N 2.062 110.814 108.800 -0.080 0.000 2.179 61 G HA2 -0.362 3.598 3.960 0.000 0.000 0.257 61 G HA3 -0.362 3.598 3.960 0.000 0.000 0.257 61 G C 0.757 175.603 174.900 -0.090 0.000 1.010 61 G CA 0.831 45.880 45.100 -0.086 0.000 0.736 61 G HN 0.274 nan 8.290 nan 0.000 0.513 62 K N -1.036 119.311 120.400 -0.088 0.000 2.296 62 K HA 0.253 4.573 4.320 0.000 0.000 0.200 62 K C 1.256 177.690 176.600 -0.277 0.000 1.048 62 K CA 0.378 56.631 56.287 -0.055 0.000 0.966 62 K CB 0.164 32.774 32.500 0.184 0.000 0.754 62 K HN 0.453 nan 8.250 nan 0.000 0.466 63 L N 2.452 123.338 121.223 -0.562 0.000 2.343 63 L HA 0.298 4.638 4.340 0.000 0.000 0.275 63 L C -2.207 174.420 176.870 -0.404 0.000 1.056 63 L CA -2.526 51.791 54.840 -0.871 0.000 0.804 63 L CB 0.846 41.872 42.059 -1.722 0.000 1.203 63 L HN -0.099 nan 8.230 nan 0.000 0.440 64 P HA 0.131 nan 4.420 nan 0.000 0.271 64 P C -0.499 176.924 177.300 0.205 0.000 1.216 64 P CA -0.104 63.021 63.100 0.042 0.000 0.771 64 P CB 0.998 32.766 31.700 0.113 0.000 0.864 65 G N 2.236 111.110 108.800 0.123 0.000 2.473 65 G HA2 0.743 4.703 3.960 0.000 0.000 0.321 65 G HA3 0.743 4.703 3.960 0.000 0.000 0.321 65 G C -1.041 173.892 174.900 0.054 0.000 1.200 65 G CA -0.795 44.383 45.100 0.130 0.000 0.963 65 G HN 0.667 nan 8.290 nan 0.000 0.483 66 K N -0.825 119.584 120.400 0.015 0.000 2.579 66 K HA 0.560 4.881 4.320 0.000 0.000 0.284 66 K C -0.711 175.867 176.600 -0.036 0.000 0.990 66 K CA -0.794 55.486 56.287 -0.012 0.000 0.880 66 K CB 1.186 33.676 32.500 -0.017 0.000 1.488 66 K HN 0.340 nan 8.250 nan 0.000 0.425 67 S N 0.217 115.898 115.700 -0.032 0.000 2.546 67 S HA 0.319 4.789 4.470 0.000 0.000 0.290 67 S C 1.168 175.733 174.600 -0.058 0.000 1.290 67 S CA 1.163 59.340 58.200 -0.039 0.000 1.069 67 S CB 0.299 63.482 63.200 -0.029 0.000 0.846 67 S HN 1.083 nan 8.310 nan 0.000 0.495 68 G N 2.593 111.352 108.800 -0.069 0.000 2.199 68 G HA2 -0.272 3.688 3.960 0.000 0.000 0.254 68 G HA3 -0.272 3.688 3.960 0.000 0.000 0.254 68 G C 0.120 174.938 174.900 -0.137 0.000 0.982 68 G CA 0.268 45.316 45.100 -0.087 0.000 0.632 68 G HN 0.745 nan 8.290 nan 0.000 0.529 69 R N 1.518 121.921 120.500 -0.162 0.000 2.254 69 R HA 0.558 4.899 4.340 0.000 0.000 0.318 69 R C 0.372 176.498 176.300 -0.290 0.000 1.031 69 R CA 0.456 56.389 56.100 -0.279 0.000 0.905 69 R CB 0.556 30.671 30.300 -0.309 0.000 1.050 69 R HN 0.328 nan 8.270 nan 0.000 0.456 70 T N 0.556 114.891 114.554 -0.364 0.000 2.940 70 T HA 0.492 4.842 4.350 0.000 0.000 0.288 70 T C -0.688 173.725 174.700 -0.477 0.000 1.033 70 T CA -0.749 61.175 62.100 -0.294 0.000 1.033 70 T CB 1.092 69.844 68.868 -0.193 0.000 1.079 70 T HN 0.568 nan 8.240 nan 0.000 0.496 71 W N 0.553 121.740 121.300 -0.189 0.000 2.666 71 W HA 0.704 5.366 4.660 0.002 0.000 0.334 71 W C 0.529 176.898 176.519 -0.249 0.000 1.051 71 W CA -0.982 56.235 57.345 -0.213 0.000 1.224 71 W CB 1.883 31.301 29.460 -0.071 0.000 1.405 71 W HN 0.552 nan 8.180 nan 0.000 0.513 72 R N 1.254 121.601 120.500 -0.255 0.000 2.888 72 R HA 0.531 4.871 4.340 0.000 0.000 0.266 72 R C -0.794 175.293 176.300 -0.355 0.000 1.020 72 R CA -1.168 54.685 56.100 -0.411 0.000 0.963 72 R CB 2.544 32.372 30.300 -0.787 0.000 1.197 72 R HN 0.613 nan 8.270 nan 0.000 0.481 73 E N 0.249 120.415 120.200 -0.058 0.000 2.369 73 E HA 0.814 5.164 4.350 0.000 0.000 0.270 73 E C -1.615 175.111 176.600 0.211 0.000 0.909 73 E CA -1.250 55.226 56.400 0.126 0.000 0.775 73 E CB 2.260 32.065 29.700 0.174 0.000 1.270 73 E HN 0.564 nan 8.360 nan 0.000 0.445 74 A N 1.614 124.553 122.820 0.198 0.000 2.549 74 A HA 0.479 4.799 4.320 0.000 0.000 0.297 74 A C -1.608 176.051 177.584 0.125 0.000 1.061 74 A CA -0.960 51.134 52.037 0.094 0.000 0.690 74 A CB 1.463 20.325 19.000 -0.230 0.000 1.287 74 A HN 0.630 nan 8.150 nan 0.000 0.402 75 D N 1.230 121.741 120.400 0.185 0.000 2.389 75 D HA 0.460 5.100 4.640 0.000 0.000 0.247 75 D C -0.026 176.359 176.300 0.142 0.000 1.128 75 D CA 0.543 54.618 54.000 0.125 0.000 0.884 75 D CB 0.642 41.465 40.800 0.039 0.000 1.194 75 D HN 0.305 nan 8.370 nan 0.000 0.441 76 I N 2.454 123.009 120.570 -0.024 0.000 2.603 76 I HA 0.194 4.365 4.170 0.000 0.000 0.300 76 I C 0.471 176.489 176.117 -0.165 0.000 1.017 76 I CA -0.564 60.611 61.300 -0.209 0.000 1.098 76 I CB 1.586 39.138 38.000 -0.747 0.000 1.279 76 I HN 0.378 nan 8.210 nan 0.000 0.437 77 N N 2.570 121.178 118.700 -0.152 0.000 2.753 77 N HA -0.291 4.449 4.740 0.000 0.000 0.251 77 N C -0.469 175.028 175.510 -0.021 0.000 1.097 77 N CA 0.781 53.775 53.050 -0.093 0.000 0.786 77 N CB -1.691 36.738 38.487 -0.096 0.000 1.137 77 N HN 0.641 nan 8.380 nan 0.000 0.566 78 Y N 0.905 121.146 120.300 -0.098 0.000 2.335 78 Y HA 0.341 4.891 4.550 -0.000 0.000 0.331 78 Y C 1.573 177.415 175.900 -0.097 0.000 1.094 78 Y CA 0.820 58.871 58.100 -0.082 0.000 1.253 78 Y CB 0.869 39.276 38.460 -0.087 0.000 1.203 78 Y HN 0.037 nan 8.280 nan 0.000 0.508 79 T N 2.152 116.185 114.554 -0.867 0.000 3.182 79 T HA 0.194 4.545 4.350 0.000 0.000 0.244 79 T C -0.386 173.771 174.700 -0.903 0.000 0.981 79 T CA 0.525 62.229 62.100 -0.660 0.000 1.182 79 T CB -0.053 68.599 68.868 -0.359 0.000 1.043 79 T HN 0.593 nan 8.240 nan 0.000 0.424 80 S N -0.697 114.421 115.700 -0.971 0.000 2.588 80 S HA 0.673 5.143 4.470 0.000 0.000 0.269 80 S C 0.039 174.481 174.600 -0.264 0.000 1.157 80 S CA -0.055 57.836 58.200 -0.514 0.000 0.824 80 S CB 1.428 64.493 63.200 -0.225 0.000 1.126 80 S HN 1.231 nan 8.310 nan 0.000 0.464 81 G N 0.578 109.373 108.800 -0.009 0.000 2.527 81 G HA2 -0.030 3.930 3.960 0.000 0.000 0.227 81 G HA3 -0.030 3.930 3.960 0.000 0.000 0.227 81 G C -0.638 174.337 174.900 0.125 0.000 1.291 81 G CA -0.330 44.784 45.100 0.023 0.000 0.904 81 G HN 1.110 nan 8.290 nan 0.000 0.577 82 F N 1.792 121.880 119.950 0.230 0.000 2.450 82 F HA 0.498 5.025 4.527 0.001 0.000 0.339 82 F C 1.848 177.832 175.800 0.307 0.000 1.146 82 F CA 0.137 58.282 58.000 0.241 0.000 1.267 82 F CB 0.486 39.580 39.000 0.157 0.000 1.178 82 F HN 0.454 nan 8.300 nan 0.000 0.585 83 R N 1.528 122.270 120.500 0.403 0.000 2.694 83 R HA 0.093 4.434 4.340 0.000 0.000 0.268 83 R C 0.050 176.501 176.300 0.252 0.000 1.061 83 R CA -0.472 55.776 56.100 0.247 0.000 1.133 83 R CB 0.214 30.587 30.300 0.122 0.000 1.020 83 R HN 0.701 nan 8.270 nan 0.000 0.475 84 N N -0.867 117.958 118.700 0.209 0.000 2.593 84 N HA 0.091 4.832 4.740 0.000 0.000 0.304 84 N C -0.249 175.304 175.510 0.071 0.000 1.296 84 N CA -0.737 52.395 53.050 0.138 0.000 0.950 84 N CB 0.509 39.072 38.487 0.127 0.000 1.127 84 N HN 0.275 nan 8.380 nan 0.000 0.587 85 S N -1.728 113.991 115.700 0.032 0.000 2.572 85 S HA 0.199 4.669 4.470 0.000 0.000 0.228 85 S C -0.975 173.582 174.600 -0.071 0.000 0.963 85 S CA -0.320 57.859 58.200 -0.036 0.000 0.939 85 S CB -0.376 62.806 63.200 -0.029 0.000 0.804 85 S HN 0.463 nan 8.310 nan 0.000 0.480 86 D N 2.843 123.241 120.400 -0.003 0.000 2.233 86 D HA 0.427 5.067 4.640 0.000 0.000 0.240 86 D C 0.148 176.465 176.300 0.028 0.000 1.074 86 D CA -0.157 53.893 54.000 0.083 0.000 0.838 86 D CB 0.857 41.707 40.800 0.084 0.000 1.124 86 D HN -0.002 nan 8.370 nan 0.000 0.475 87 R N 1.691 122.260 120.500 0.114 0.000 2.651 87 R HA 0.514 4.855 4.340 0.000 0.000 0.278 87 R C -0.600 175.896 176.300 0.326 0.000 1.010 87 R CA -0.827 55.337 56.100 0.108 0.000 0.896 87 R CB 2.249 32.519 30.300 -0.049 0.000 1.211 87 R HN 0.444 nan 8.270 nan 0.000 0.456 88 I N 2.615 123.357 120.570 0.287 0.000 2.392 88 I HA 0.332 4.502 4.170 0.000 0.000 0.295 88 I C -0.889 175.433 176.117 0.342 0.000 0.985 88 I CA -0.829 60.695 61.300 0.373 0.000 1.221 88 I CB 0.856 39.057 38.000 0.334 0.000 1.366 88 I HN 0.245 nan 8.210 nan 0.000 0.467 89 L N 8.531 129.974 121.223 0.366 0.000 2.356 89 L HA 0.455 4.795 4.340 0.000 0.000 0.277 89 L C -1.192 176.027 176.870 0.581 0.000 0.996 89 L CA -0.679 54.351 54.840 0.316 0.000 0.822 89 L CB 1.337 43.404 42.059 0.013 0.000 1.256 89 L HN 0.584 nan 8.230 nan 0.000 0.413 90 Y N 0.610 121.145 120.300 0.391 0.000 2.442 90 Y HA 0.711 5.261 4.550 -0.000 0.000 0.344 90 Y C -0.019 175.805 175.900 -0.126 0.000 0.976 90 Y CA -1.255 56.975 58.100 0.216 0.000 1.040 90 Y CB 1.360 39.916 38.460 0.161 0.000 1.228 90 Y HN 0.550 nan 8.280 nan 0.000 0.451 91 S N 0.561 115.943 115.700 -0.531 0.000 2.722 91 S HA 0.364 4.834 4.470 0.000 0.000 0.292 91 S C 0.809 174.804 174.600 -1.008 0.000 1.135 91 S CA -0.155 57.371 58.200 -1.124 0.000 1.003 91 S CB 1.214 63.415 63.200 -1.665 0.000 1.067 91 S HN 1.034 nan 8.310 nan 0.000 0.546 92 S N -0.048 115.120 115.700 -0.886 0.000 2.474 92 S HA -0.100 4.370 4.470 0.000 0.000 0.235 92 S C 0.819 174.924 174.600 -0.824 0.000 0.997 92 S CA 0.855 58.568 58.200 -0.812 0.000 0.949 92 S CB -0.748 62.160 63.200 -0.486 0.000 0.766 92 S HN 0.883 nan 8.310 nan 0.000 0.517 93 D N -0.823 119.193 120.400 -0.641 0.000 2.342 93 D HA 0.029 4.669 4.640 0.000 0.000 0.221 93 D C -0.245 175.944 176.300 -0.184 0.000 1.101 93 D CA -0.544 53.254 54.000 -0.337 0.000 0.837 93 D CB -1.082 39.613 40.800 -0.174 0.000 0.938 93 D HN 0.616 nan 8.370 nan 0.000 0.508 94 W N -0.009 121.207 121.300 -0.141 0.000 3.382 94 W HA -0.215 4.445 4.660 -0.000 0.000 0.323 94 W C -0.344 176.187 176.519 0.020 0.000 1.237 94 W CA -0.470 56.842 57.345 -0.054 0.000 0.652 94 W CB -2.407 27.011 29.460 -0.071 0.000 2.310 94 W HN 0.013 nan 8.180 nan 0.000 1.304 95 L N 1.825 123.094 121.223 0.078 0.000 2.439 95 L HA 0.347 4.687 4.340 0.000 0.000 0.269 95 L C 0.977 178.070 176.870 0.371 0.000 1.179 95 L CA -0.405 54.573 54.840 0.229 0.000 0.828 95 L CB 0.186 42.425 42.059 0.301 0.000 1.106 95 L HN -0.134 nan 8.230 nan 0.000 0.467 96 I N 2.197 123.003 120.570 0.394 0.000 2.466 96 I HA 0.375 4.546 4.170 0.000 0.000 0.289 96 I C -0.644 175.687 176.117 0.355 0.000 1.026 96 I CA -0.508 61.044 61.300 0.421 0.000 1.078 96 I CB 1.442 39.617 38.000 0.292 0.000 1.249 96 I HN 0.382 nan 8.210 nan 0.000 0.429 97 Y N 4.474 124.932 120.300 0.263 0.000 2.630 97 Y HA 0.609 5.159 4.550 -0.001 0.000 0.337 97 Y C 0.217 176.217 175.900 0.166 0.000 1.051 97 Y CA -0.960 57.236 58.100 0.160 0.000 1.121 97 Y CB 2.013 40.506 38.460 0.055 0.000 1.299 97 Y HN 0.463 nan 8.280 nan 0.000 0.498 98 K N -0.689 119.848 120.400 0.228 0.000 2.443 98 K HA 0.822 5.142 4.320 0.000 0.000 0.251 98 K C -1.405 175.237 176.600 0.070 0.000 0.972 98 K CA -0.902 55.443 56.287 0.097 0.000 0.833 98 K CB 2.461 34.709 32.500 -0.420 0.000 1.317 98 K HN 0.561 nan 8.250 nan 0.000 0.441 99 T N -0.139 114.413 114.554 -0.002 0.000 2.912 99 T HA 0.309 4.659 4.350 0.000 0.000 0.299 99 T C -0.108 174.527 174.700 -0.108 0.000 1.052 99 T CA -0.395 61.574 62.100 -0.218 0.000 0.996 99 T CB 1.496 70.043 68.868 -0.535 0.000 1.070 99 T HN 0.780 nan 8.240 nan 0.000 0.465 100 T N -0.259 114.211 114.554 -0.140 0.000 3.132 100 T HA 0.252 4.602 4.350 0.000 0.000 0.274 100 T C 0.206 174.855 174.700 -0.085 0.000 1.011 100 T CA 0.006 62.082 62.100 -0.039 0.000 0.899 100 T CB -0.088 68.770 68.868 -0.017 0.000 1.089 100 T HN 0.627 nan 8.240 nan 0.000 0.543 101 D N 0.948 121.248 120.400 -0.168 0.000 2.720 101 D HA 0.458 5.098 4.640 0.000 0.000 0.285 101 D C 0.706 176.905 176.300 -0.168 0.000 1.359 101 D CA -0.387 53.528 54.000 -0.142 0.000 0.818 101 D CB -0.158 40.568 40.800 -0.124 0.000 1.108 101 D HN 0.441 nan 8.370 nan 0.000 0.474 102 A N 0.597 123.261 122.820 -0.261 0.000 2.519 102 A HA -0.208 4.112 4.320 0.000 0.000 0.297 102 A C 0.353 177.836 177.584 -0.168 0.000 1.472 102 A CA 0.786 52.626 52.037 -0.328 0.000 0.739 102 A CB -2.783 16.187 19.000 -0.049 0.000 1.096 102 A HN 0.709 nan 8.150 nan 0.000 0.414 103 Y N -3.946 116.212 120.300 -0.236 0.000 4.929 103 Y HA -0.338 4.212 4.550 0.000 0.000 0.252 103 Y C 1.492 177.205 175.900 -0.310 0.000 0.950 103 Y CA 1.152 59.072 58.100 -0.301 0.000 1.935 103 Y CB -1.919 36.622 38.460 0.135 0.000 1.440 103 Y HN 0.641 nan 8.280 nan 0.000 0.567 104 Q N 0.709 120.391 119.800 -0.197 0.000 2.163 104 Q HA 0.085 4.426 4.340 0.000 0.000 0.198 104 Q C 1.220 177.113 176.000 -0.178 0.000 0.954 104 Q CA 1.749 57.490 55.803 -0.103 0.000 0.851 104 Q CB 0.275 28.977 28.738 -0.061 0.000 0.928 104 Q HN 0.646 nan 8.270 nan 0.000 0.459 105 T N -2.210 112.114 114.554 -0.384 0.000 2.903 105 T HA 0.688 5.039 4.350 0.000 0.000 0.299 105 T C -0.822 173.536 174.700 -0.571 0.000 1.093 105 T CA -0.771 61.157 62.100 -0.286 0.000 1.002 105 T CB 1.394 70.187 68.868 -0.124 0.000 1.127 105 T HN -0.089 nan 8.240 nan 0.000 0.488 106 F N 0.063 120.014 119.950 0.003 0.000 2.588 106 F HA 0.698 5.225 4.527 0.000 0.000 0.314 106 F C 0.322 176.168 175.800 0.077 0.000 1.069 106 F CA -0.798 57.221 58.000 0.031 0.000 0.931 106 F CB 2.860 41.880 39.000 0.033 0.000 1.260 106 F HN 0.629 nan 8.300 nan 0.000 0.465 107 T N 1.266 115.952 114.554 0.220 0.000 2.824 107 T HA 0.269 4.620 4.350 0.000 0.000 0.282 107 T C -0.727 173.909 174.700 -0.106 0.000 0.993 107 T CA -0.940 61.191 62.100 0.053 0.000 0.967 107 T CB 1.524 70.355 68.868 -0.061 0.000 0.960 107 T HN 0.479 nan 8.240 nan 0.000 0.441 108 K N 3.230 123.396 120.400 -0.391 0.000 2.379 108 K HA 0.286 4.606 4.320 0.000 0.000 0.284 108 K C 0.853 177.226 176.600 -0.378 0.000 1.044 108 K CA -0.153 55.597 56.287 -0.895 0.000 0.974 108 K CB 0.167 32.182 32.500 -0.809 0.000 0.962 108 K HN 0.728 nan 8.250 nan 0.000 0.474 109 I N 0.322 120.732 120.570 -0.266 0.000 4.327 109 I HA 0.316 4.486 4.170 0.000 0.000 0.331 109 I C -0.325 175.768 176.117 -0.039 0.000 1.348 109 I CA -0.636 60.600 61.300 -0.106 0.000 1.152 109 I CB 0.502 38.469 38.000 -0.055 0.000 1.151 109 I HN 0.266 nan 8.210 nan 0.000 0.410 110 R N 1.861 122.342 120.500 -0.031 0.000 2.566 110 R HA 0.387 4.727 4.340 0.000 0.000 0.271 110 R C -0.526 175.795 176.300 0.036 0.000 1.071 110 R CA -0.256 55.859 56.100 0.026 0.000 0.915 110 R CB 1.979 32.332 30.300 0.088 0.000 1.228 110 R HN 0.322 nan 8.270 nan 0.000 0.449 111 S N 0.353 116.077 115.700 0.040 0.000 2.589 111 S HA 0.107 4.577 4.470 0.000 0.000 0.265 111 S C 0.508 175.170 174.600 0.103 0.000 1.342 111 S CA -0.431 57.809 58.200 0.066 0.000 1.005 111 S CB 0.999 64.228 63.200 0.048 0.000 0.909 111 S HN 0.517 nan 8.310 nan 0.000 0.555 112 S N 0.675 116.443 115.700 0.113 0.000 2.563 112 S HA 0.088 4.558 4.470 0.000 0.000 0.294 112 S C 1.157 175.832 174.600 0.126 0.000 1.279 112 S CA -0.105 58.177 58.200 0.136 0.000 1.069 112 S CB -0.347 62.917 63.200 0.108 0.000 0.828 112 S HN 1.029 nan 8.310 nan 0.000 0.497 113 S N 4.730 120.527 115.700 0.162 0.000 2.577 113 S HA 0.208 4.678 4.470 0.000 0.000 0.219 113 S C 0.501 175.170 174.600 0.115 0.000 0.962 113 S CA -0.425 57.839 58.200 0.106 0.000 0.921 113 S CB -0.280 62.963 63.200 0.072 0.000 0.789 113 S HN 0.795 nan 8.310 nan 0.000 0.497 114 M N 2.364 122.071 119.600 0.179 0.000 2.217 114 M HA 0.422 4.902 4.480 0.000 0.000 0.352 114 M C 1.189 177.556 176.300 0.111 0.000 1.376 114 M CA 1.453 56.871 55.300 0.196 0.000 1.107 114 M CB 0.044 32.796 32.600 0.253 0.000 1.723 114 M HN 0.562 nan 8.290 nan 0.000 0.461 115 G N 3.156 112.007 108.800 0.085 0.000 2.175 115 G HA2 -0.179 3.781 3.960 0.000 0.000 0.244 115 G HA3 -0.179 3.781 3.960 0.000 0.000 0.244 115 G C -0.370 174.536 174.900 0.010 0.000 0.982 115 G CA 0.017 45.143 45.100 0.042 0.000 0.641 115 G HN 0.661 nan 8.290 nan 0.000 0.527 116 V N 0.825 120.738 119.914 -0.002 0.000 2.427 116 V HA 0.549 4.669 4.120 0.000 0.000 0.286 116 V C 0.933 176.989 176.094 -0.064 0.000 1.034 116 V CA -0.495 61.791 62.300 -0.023 0.000 0.893 116 V CB 1.547 33.362 31.823 -0.013 0.000 0.982 116 V HN 0.582 nan 8.190 nan 0.000 0.452 117 c N 8.527 127.090 118.600 -0.063 0.000 2.373 117 c HA 0.533 5.103 4.570 0.000 0.000 0.354 117 c C -1.972 172.058 174.090 -0.101 0.000 1.249 117 c CA -1.627 54.650 56.329 -0.087 0.000 1.784 117 c CB -0.005 42.469 42.510 -0.059 0.000 2.408 117 c HN 0.791 nan 8.230 nan 0.000 0.542 118 P HA 0.140 nan 4.420 nan 0.000 0.268 118 P C -0.819 176.414 177.300 -0.111 0.000 1.204 118 P CA 0.298 63.304 63.100 -0.157 0.000 0.768 118 P CB 0.310 31.856 31.700 -0.257 0.000 0.842 119 K N 3.708 124.057 120.400 -0.085 0.000 2.183 119 K HA 0.341 4.661 4.320 0.000 0.000 0.272 119 K C -0.230 176.338 176.600 -0.053 0.000 1.113 119 K CA 0.046 56.298 56.287 -0.058 0.000 0.949 119 K CB -0.218 32.255 32.500 -0.046 0.000 1.365 119 K HN 0.461 nan 8.250 nan 0.000 0.420 120 I N 3.685 124.227 120.570 -0.047 0.000 2.500 120 I HA 0.110 4.280 4.170 0.000 0.000 0.286 120 I C -0.652 175.470 176.117 0.009 0.000 1.063 120 I CA -1.188 60.098 61.300 -0.023 0.000 1.062 120 I CB 1.712 39.693 38.000 -0.032 0.000 1.223 120 I HN 0.292 nan 8.210 nan 0.000 0.435 121 L N 7.435 128.675 121.223 0.027 0.000 2.477 121 L HA 0.302 4.642 4.340 0.000 0.000 0.272 121 L C -0.285 176.665 176.870 0.132 0.000 1.157 121 L CA 0.752 55.638 54.840 0.076 0.000 0.889 121 L CB 0.058 42.140 42.059 0.039 0.000 1.158 121 L HN 0.571 nan 8.230 nan 0.000 0.473 122 K N 4.408 124.930 120.400 0.203 0.000 2.565 122 K HA 0.386 4.706 4.320 0.000 0.000 0.251 122 K C -1.241 175.396 176.600 0.062 0.000 0.956 122 K CA -0.679 55.680 56.287 0.121 0.000 0.809 122 K CB 1.090 33.615 32.500 0.043 0.000 1.267 122 K HN 0.595 nan 8.250 nan 0.000 0.438 123 K N 2.412 122.732 120.400 -0.134 0.000 2.295 123 K HA 0.541 4.861 4.320 0.000 0.000 0.270 123 K C -0.522 175.916 176.600 -0.269 0.000 1.011 123 K CA -0.492 55.502 56.287 -0.488 0.000 0.953 123 K CB 0.493 32.715 32.500 -0.463 0.000 0.956 123 K HN 0.731 nan 8.250 nan 0.000 0.477 124 c N 0.176 118.600 118.600 -0.293 0.000 3.239 124 c HA 0.551 5.121 4.570 0.000 0.000 0.317 124 c C 0.539 174.544 174.090 -0.141 0.000 1.310 124 c CA -1.039 55.194 56.329 -0.159 0.000 1.371 124 c CB 1.537 43.987 42.510 -0.100 0.000 1.714 124 c HN 1.178 nan 8.230 nan 0.000 0.473 125 R N 0.414 120.859 120.500 -0.092 0.000 2.316 125 R HA 0.349 4.689 4.340 0.000 0.000 0.201 125 R C 0.731 177.003 176.300 -0.046 0.000 0.888 125 R CA 0.301 56.361 56.100 -0.067 0.000 1.041 125 R CB 0.316 30.582 30.300 -0.056 0.000 1.115 125 R HN 0.896 nan 8.270 nan 0.000 0.559 126 R N -1.827 118.648 120.500 -0.042 0.000 2.733 126 R HA 0.275 4.615 4.340 0.000 0.000 0.272 126 R C -0.754 175.530 176.300 -0.028 0.000 1.029 126 R CA -0.773 55.310 56.100 -0.029 0.000 0.888 126 R CB 0.351 30.637 30.300 -0.022 0.000 1.251 126 R HN -0.254 nan 8.270 nan 0.000 0.464 127 D N 0.638 121.026 120.400 -0.020 0.000 2.178 127 D HA -0.145 4.495 4.640 0.000 0.000 0.201 127 D C 1.563 177.850 176.300 -0.022 0.000 0.980 127 D CA 2.270 56.259 54.000 -0.019 0.000 0.842 127 D CB -0.096 40.697 40.800 -0.012 0.000 0.948 127 D HN 0.611 nan 8.370 nan 0.000 0.472 128 S N 0.123 115.812 115.700 -0.019 0.000 2.555 128 S HA -0.089 4.381 4.470 0.000 0.000 0.230 128 S C 1.164 175.750 174.600 -0.023 0.000 0.978 128 S CA 0.458 58.648 58.200 -0.017 0.000 0.934 128 S CB 0.044 63.238 63.200 -0.010 0.000 0.766 128 S HN 0.026 nan 8.310 nan 0.000 0.533 129 D N 0.878 121.260 120.400 -0.029 0.000 2.363 129 D HA 0.144 4.784 4.640 0.000 0.000 0.220 129 D C 0.309 176.587 176.300 -0.036 0.000 0.994 129 D CA 0.210 54.190 54.000 -0.035 0.000 0.890 129 D CB -0.113 40.658 40.800 -0.047 0.000 0.906 129 D HN 0.426 nan 8.370 nan 0.000 0.530 130 c N 0.389 118.966 118.600 -0.038 0.000 2.470 130 c HA 0.463 5.033 4.570 0.000 0.000 0.341 130 c C 0.833 174.884 174.090 -0.065 0.000 1.190 130 c CA -1.161 55.141 56.329 -0.045 0.000 1.904 130 c CB 1.203 43.688 42.510 -0.041 0.000 2.354 130 c HN 0.116 nan 8.230 nan 0.000 0.509 131 L N 1.994 123.163 121.223 -0.091 0.000 2.483 131 L HA 0.257 4.597 4.340 0.000 0.000 0.277 131 L C 1.061 177.822 176.870 -0.182 0.000 1.248 131 L CA -0.018 54.728 54.840 -0.156 0.000 0.825 131 L CB 0.018 41.946 42.059 -0.218 0.000 1.096 131 L HN 0.877 nan 8.230 nan 0.000 0.512 132 A N 1.175 123.823 122.820 -0.287 0.000 2.540 132 A HA 0.386 4.707 4.320 0.000 0.000 0.239 132 A C 1.200 178.651 177.584 -0.221 0.000 1.061 132 A CA 0.517 52.389 52.037 -0.274 0.000 0.758 132 A CB -0.283 18.392 19.000 -0.542 0.000 0.991 132 A HN 1.127 nan 8.150 nan 0.000 0.502 133 G N 0.333 109.071 108.800 -0.103 0.000 2.199 133 G HA2 -0.245 3.715 3.960 0.000 0.000 0.254 133 G HA3 -0.245 3.715 3.960 0.000 0.000 0.254 133 G C 0.279 175.142 174.900 -0.061 0.000 0.982 133 G CA 0.287 45.346 45.100 -0.068 0.000 0.632 133 G HN 1.255 nan 8.290 nan 0.000 0.529 134 c N 0.491 119.049 118.600 -0.070 0.000 2.435 134 c HA 0.878 5.449 4.570 0.000 0.000 0.333 134 c C 0.729 174.799 174.090 -0.033 0.000 1.202 134 c CA -0.292 56.007 56.329 -0.051 0.000 1.830 134 c CB 1.342 43.816 42.510 -0.060 0.000 2.326 134 c HN 1.083 nan 8.230 nan 0.000 0.507 135 V N -0.304 119.599 119.914 -0.019 0.000 3.046 135 V HA 0.684 4.804 4.120 0.000 0.000 0.316 135 V C -0.263 175.829 176.094 -0.004 0.000 1.104 135 V CA -0.753 61.541 62.300 -0.011 0.000 1.006 135 V CB 1.193 33.013 31.823 -0.005 0.000 1.058 135 V HN 1.001 nan 8.190 nan 0.000 0.440 136 c N 3.066 121.662 118.600 -0.007 0.000 2.373 136 c HA 0.761 5.331 4.570 0.000 0.000 0.354 136 c C 1.200 175.295 174.090 0.009 0.000 1.249 136 c CA 0.456 56.782 56.329 -0.005 0.000 1.784 136 c CB -1.013 41.483 42.510 -0.023 0.000 2.408 136 c HN 1.355 nan 8.230 nan 0.000 0.542 137 G N 6.509 115.328 108.800 0.031 0.000 2.616 137 G HA2 0.367 4.328 3.960 0.000 0.000 0.268 137 G HA3 0.367 4.328 3.960 0.000 0.000 0.268 137 G C -1.162 173.760 174.900 0.037 0.000 1.213 137 G CA -0.558 44.566 45.100 0.039 0.000 0.926 137 G HN 0.595 nan 8.290 nan 0.000 0.523 138 P HA -0.103 nan 4.420 nan 0.000 0.222 138 P C 1.092 178.419 177.300 0.046 0.000 1.147 138 P CA 0.878 63.996 63.100 0.030 0.000 0.790 138 P CB 0.087 31.801 31.700 0.023 0.000 0.780 139 N N -0.395 118.355 118.700 0.083 0.000 2.461 139 N HA 0.028 4.768 4.740 0.000 0.000 0.188 139 N C 1.241 176.850 175.510 0.164 0.000 1.134 139 N CA 0.791 53.925 53.050 0.140 0.000 0.878 139 N CB -1.131 37.466 38.487 0.182 0.000 0.972 139 N HN 0.169 nan 8.380 nan 0.000 0.456 140 G N -0.698 108.135 108.800 0.055 0.000 2.160 140 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 140 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 140 G C -0.603 174.094 174.900 -0.338 0.000 1.022 140 G CA 0.109 45.141 45.100 -0.112 0.000 0.741 140 G HN 0.345 nan 8.290 nan 0.000 0.508 141 F N -0.737 119.204 119.950 -0.014 0.000 2.577 141 F HA 0.611 5.139 4.527 0.000 0.000 0.318 141 F C 1.033 176.820 175.800 -0.021 0.000 1.065 141 F CA -1.053 56.937 58.000 -0.017 0.000 0.929 141 F CB 1.403 40.393 39.000 -0.017 0.000 1.237 141 F HN 0.145 nan 8.300 nan 0.000 0.468 142 c N 1.680 120.370 118.600 0.150 0.000 2.601 142 c HA 0.767 5.338 4.570 0.000 0.000 0.409 142 c C 0.784 174.910 174.090 0.060 0.000 1.293 142 c CA -0.145 56.222 56.329 0.064 0.000 2.101 142 c CB -0.412 42.114 42.510 0.026 0.000 2.639 142 c HN 0.976 nan 8.230 nan 0.000 0.592 143 G N 1.674 110.489 108.800 0.025 0.000 2.548 143 G HA2 0.529 4.490 3.960 0.000 0.000 0.301 143 G HA3 0.529 4.490 3.960 0.000 0.000 0.301 143 G C -0.821 174.075 174.900 -0.006 0.000 1.349 143 G CA -0.358 44.747 45.100 0.010 0.000 0.792 143 G HN 0.682 nan 8.290 nan 0.000 0.481 144 S N 0.000 115.694 115.700 -0.011 0.000 2.498 144 S HA 0.000 4.470 4.470 0.000 0.000 0.327 144 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 144 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 144 S HN 0.000 nan 8.310 nan 0.000 0.517