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 1lvc_1_D DATA FIRST_RESID 5 DATA SEQUENCE TEEQIAEFKE AFSLFDKDGD GTITTKELGT VMRSLGQNPT EAELQDMINE DATA SEQUENCE VDADGNGTID FPEFLTMMAR KMKDTDSEEE IREAFRVFDK DGNGYISAAE DATA SEQUENCE LRHVMTNLGE KLTDEEVDEM IREADIDGDG QVNYEEFVQM MTA 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.676 174.700 -0.040 0.000 1.109 5 T CA 0.000 62.088 62.100 -0.020 0.000 1.349 5 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 6 E N 0.284 120.461 120.200 -0.039 0.000 2.106 6 E HA -0.154 4.196 4.350 0.001 0.000 0.192 6 E C 1.618 178.175 176.600 -0.071 0.000 0.984 6 E CA 1.531 57.905 56.400 -0.044 0.000 0.806 6 E CB -0.058 29.622 29.700 -0.033 0.000 0.750 6 E HN 0.684 nan 8.360 nan 0.000 0.458 7 E N -0.280 119.871 120.200 -0.081 0.000 2.046 7 E HA -0.180 4.170 4.350 0.001 0.000 0.190 7 E C 2.293 178.776 176.600 -0.196 0.000 0.982 7 E CA 0.679 57.015 56.400 -0.106 0.000 0.800 7 E CB 0.164 29.814 29.700 -0.082 0.000 0.756 7 E HN 0.236 nan 8.360 nan 0.000 0.449 8 Q N 0.476 120.137 119.800 -0.231 0.000 1.985 8 Q HA -0.207 4.134 4.340 0.001 0.000 0.207 8 Q C 2.355 177.917 176.000 -0.730 0.000 0.996 8 Q CA 1.458 56.976 55.803 -0.475 0.000 0.851 8 Q CB -0.492 28.088 28.738 -0.264 0.000 0.921 8 Q HN 0.443 nan 8.270 nan 0.000 0.418 9 I N 0.614 120.989 120.570 -0.326 0.000 2.800 9 I HA -0.218 3.952 4.170 0.001 0.000 0.266 9 I C 1.837 177.872 176.117 -0.138 0.000 1.249 9 I CA 0.831 62.048 61.300 -0.138 0.000 1.458 9 I CB -0.292 37.703 38.000 -0.008 0.000 1.093 9 I HN 0.055 nan 8.210 nan 0.000 0.466 10 A N -0.173 122.537 122.820 -0.183 0.000 2.308 10 A HA 0.067 4.388 4.320 0.001 0.000 0.217 10 A C 1.925 179.448 177.584 -0.101 0.000 1.216 10 A CA 0.208 52.186 52.037 -0.098 0.000 0.864 10 A CB -0.083 18.872 19.000 -0.076 0.000 0.902 10 A HN 0.388 nan 8.150 nan 0.000 0.499 11 E N -0.934 119.118 120.200 -0.246 0.000 2.152 11 E HA 0.055 4.405 4.350 0.001 0.000 0.195 11 E C 1.075 177.669 176.600 -0.010 0.000 0.934 11 E CA 0.374 56.664 56.400 -0.185 0.000 0.869 11 E CB -0.207 29.294 29.700 -0.331 0.000 0.842 11 E HN 0.508 nan 8.360 nan 0.000 0.472 12 F N 2.219 122.225 119.950 0.094 0.000 2.236 12 F HA -0.159 4.368 4.527 0.001 0.000 0.302 12 F C 2.231 178.203 175.800 0.287 0.000 1.073 12 F CA 1.036 59.130 58.000 0.156 0.000 1.336 12 F CB -0.467 38.431 39.000 -0.169 0.000 1.040 12 F HN -0.057 nan 8.300 nan 0.000 0.507 13 K N 0.227 120.832 120.400 0.342 0.000 2.243 13 K HA -0.124 4.197 4.320 0.001 0.000 0.201 13 K C 2.093 178.944 176.600 0.418 0.000 1.051 13 K CA 0.628 57.162 56.287 0.411 0.000 0.970 13 K CB 0.041 32.693 32.500 0.253 0.000 0.755 13 K HN 0.097 nan 8.250 nan 0.000 0.465 14 E N 0.958 121.322 120.200 0.272 0.000 2.006 14 E HA -0.123 4.227 4.350 0.001 0.000 0.192 14 E C 1.793 178.545 176.600 0.253 0.000 0.993 14 E CA 1.402 57.932 56.400 0.217 0.000 0.808 14 E CB -0.226 29.549 29.700 0.125 0.000 0.764 14 E HN 0.337 nan 8.360 nan 0.000 0.449 15 A N 0.394 123.367 122.820 0.255 0.000 2.019 15 A HA -0.165 4.155 4.320 0.001 0.000 0.219 15 A C 2.098 179.825 177.584 0.238 0.000 1.164 15 A CA 1.047 53.218 52.037 0.222 0.000 0.644 15 A CB -0.894 18.236 19.000 0.216 0.000 0.805 15 A HN 0.352 nan 8.150 nan 0.000 0.449 16 F N 1.351 121.396 119.950 0.158 0.000 2.236 16 F HA -0.168 4.359 4.527 0.001 0.000 0.302 16 F C 2.032 177.828 175.800 -0.006 0.000 1.073 16 F CA 1.819 59.835 58.000 0.027 0.000 1.336 16 F CB -0.002 39.024 39.000 0.043 0.000 1.040 16 F HN 0.187 nan 8.300 nan 0.000 0.507 17 S N -0.100 115.735 115.700 0.225 0.000 2.605 17 S HA 0.114 4.584 4.470 0.001 0.000 0.217 17 S C 1.894 176.557 174.600 0.105 0.000 0.958 17 S CA -0.194 58.108 58.200 0.170 0.000 0.919 17 S CB -0.108 63.280 63.200 0.313 0.000 0.780 17 S HN 0.370 nan 8.310 nan 0.000 0.507 18 L N 0.172 121.449 121.223 0.090 0.000 2.156 18 L HA 0.245 4.585 4.340 0.001 0.000 0.208 18 L C 0.176 177.131 176.870 0.142 0.000 1.095 18 L CA 1.144 56.040 54.840 0.093 0.000 0.770 18 L CB 0.148 42.257 42.059 0.083 0.000 0.914 18 L HN 0.382 nan 8.230 nan 0.000 0.439 19 F N 0.125 120.006 119.950 -0.115 0.000 2.959 19 F HA 0.240 4.767 4.527 0.000 0.000 0.379 19 F C -1.217 174.472 175.800 -0.185 0.000 1.215 19 F CA -1.042 56.880 58.000 -0.130 0.000 1.190 19 F CB 0.709 39.633 39.000 -0.126 0.000 1.574 19 F HN -0.139 nan 8.300 nan 0.000 0.575 20 D N 4.696 125.081 120.400 -0.025 0.000 2.411 20 D HA 0.098 4.738 4.640 0.001 0.000 0.239 20 D C -0.172 176.082 176.300 -0.077 0.000 1.307 20 D CA -0.284 53.570 54.000 -0.243 0.000 0.930 20 D CB 1.010 41.657 40.800 -0.257 0.000 1.395 20 D HN 0.168 nan 8.370 nan 0.000 0.536 21 K N 1.791 122.152 120.400 -0.065 0.000 2.743 21 K HA 0.048 4.368 4.320 0.001 0.000 0.219 21 K C -0.180 176.408 176.600 -0.020 0.000 1.003 21 K CA 0.294 56.592 56.287 0.018 0.000 1.156 21 K CB 0.187 32.725 32.500 0.063 0.000 0.932 21 K HN 0.446 nan 8.250 nan 0.000 0.490 22 D N -1.772 118.601 120.400 -0.045 0.000 2.525 22 D HA 0.097 4.737 4.640 0.001 0.000 0.248 22 D C 1.195 177.502 176.300 0.011 0.000 1.000 22 D CA 1.122 55.105 54.000 -0.029 0.000 0.923 22 D CB 0.647 41.411 40.800 -0.060 0.000 1.101 22 D HN 0.285 nan 8.370 nan 0.000 0.493 23 G N 0.534 109.350 108.800 0.026 0.000 2.527 23 G HA2 -0.263 3.698 3.960 0.001 0.000 0.218 23 G HA3 -0.263 3.698 3.960 0.001 0.000 0.218 23 G C 0.419 175.390 174.900 0.120 0.000 1.177 23 G CA 0.264 45.405 45.100 0.067 0.000 0.695 23 G HN 0.279 nan 8.290 nan 0.000 0.517 24 D N 2.556 123.026 120.400 0.116 0.000 2.504 24 D HA 0.371 5.012 4.640 0.001 0.000 0.243 24 D C 1.733 178.225 176.300 0.321 0.000 1.203 24 D CA 1.150 55.259 54.000 0.181 0.000 0.847 24 D CB -0.685 40.190 40.800 0.124 0.000 0.973 24 D HN 1.417 nan 8.370 nan 0.000 0.490 25 G N 2.096 111.101 108.800 0.341 0.000 2.258 25 G HA2 -0.301 3.659 3.960 0.001 0.000 0.274 25 G HA3 -0.301 3.659 3.960 0.001 0.000 0.274 25 G C 0.610 175.545 174.900 0.059 0.000 1.021 25 G CA 0.874 46.126 45.100 0.253 0.000 0.798 25 G HN 0.407 nan 8.290 nan 0.000 0.507 26 T N -0.887 113.679 114.554 0.021 0.000 3.145 26 T HA 0.639 4.990 4.350 0.001 0.000 0.348 26 T C 0.923 175.541 174.700 -0.137 0.000 1.299 26 T CA -0.327 61.763 62.100 -0.016 0.000 1.037 26 T CB 0.651 69.529 68.868 0.017 0.000 1.122 26 T HN 0.985 nan 8.240 nan 0.000 0.600 27 I N 0.454 120.885 120.570 -0.231 0.000 3.640 27 I HA 0.808 4.978 4.170 0.001 0.000 0.288 27 I C 0.217 176.199 176.117 -0.225 0.000 1.248 27 I CA -1.066 60.034 61.300 -0.334 0.000 0.911 27 I CB 1.282 38.951 38.000 -0.552 0.000 1.533 27 I HN 0.503 nan 8.210 nan 0.000 0.686 28 T N -2.746 111.656 114.554 -0.253 0.000 2.916 28 T HA 0.353 4.703 4.350 0.001 0.000 0.292 28 T C 0.504 175.108 174.700 -0.160 0.000 1.064 28 T CA -0.493 61.505 62.100 -0.171 0.000 1.011 28 T CB 1.445 70.218 68.868 -0.158 0.000 1.152 28 T HN 0.632 nan 8.240 nan 0.000 0.510 29 T N 0.494 114.985 114.554 -0.106 0.000 3.035 29 T HA 0.030 4.380 4.350 0.001 0.000 0.268 29 T C 1.575 176.224 174.700 -0.086 0.000 1.109 29 T CA 0.730 62.778 62.100 -0.087 0.000 1.119 29 T CB -0.209 68.627 68.868 -0.054 0.000 0.900 29 T HN 0.616 nan 8.240 nan 0.000 0.503 30 K N 1.351 121.695 120.400 -0.093 0.000 2.283 30 K HA -0.082 4.239 4.320 0.001 0.000 0.202 30 K C 1.924 178.474 176.600 -0.084 0.000 1.048 30 K CA 1.058 57.300 56.287 -0.075 0.000 0.948 30 K CB 0.036 32.493 32.500 -0.072 0.000 0.742 30 K HN 0.636 nan 8.250 nan 0.000 0.458 31 E N -0.137 119.980 120.200 -0.138 0.000 2.601 31 E HA 0.019 4.369 4.350 0.001 0.000 0.219 31 E C 1.506 178.005 176.600 -0.169 0.000 0.964 31 E CA -0.119 56.191 56.400 -0.150 0.000 1.050 31 E CB 0.009 29.536 29.700 -0.289 0.000 1.068 31 E HN 0.007 nan 8.360 nan 0.000 0.496 32 L N 1.871 122.997 121.223 -0.162 0.000 2.083 32 L HA 0.073 4.413 4.340 0.001 0.000 0.209 32 L C 2.151 178.944 176.870 -0.128 0.000 1.083 32 L CA 2.442 57.177 54.840 -0.176 0.000 0.752 32 L CB -0.632 41.349 42.059 -0.129 0.000 0.899 32 L HN 0.255 nan 8.230 nan 0.000 0.433 33 G N -2.116 106.639 108.800 -0.076 0.000 2.422 33 G HA2 -0.214 3.747 3.960 0.001 0.000 0.218 33 G HA3 -0.214 3.747 3.960 0.001 0.000 0.218 33 G C 1.414 176.297 174.900 -0.029 0.000 1.140 33 G CA 1.020 46.096 45.100 -0.040 0.000 0.775 33 G HN 0.419 nan 8.290 nan 0.000 0.545 34 T N 0.498 115.033 114.554 -0.031 0.000 2.977 34 T HA -0.021 4.330 4.350 0.001 0.000 0.271 34 T C 2.329 177.025 174.700 -0.005 0.000 1.105 34 T CA 0.910 63.011 62.100 0.002 0.000 1.116 34 T CB 0.083 68.978 68.868 0.045 0.000 0.878 34 T HN 0.106 nan 8.240 nan 0.000 0.509 35 V N 0.698 120.576 119.914 -0.059 0.000 2.575 35 V HA 0.092 4.212 4.120 0.001 0.000 0.242 35 V C 2.261 178.356 176.094 0.001 0.000 1.045 35 V CA 0.987 63.246 62.300 -0.069 0.000 1.065 35 V CB -0.276 31.407 31.823 -0.234 0.000 0.717 35 V HN 0.453 nan 8.190 nan 0.000 0.467 36 M N -0.585 119.008 119.600 -0.011 0.000 2.200 36 M HA -0.084 4.397 4.480 0.001 0.000 0.265 36 M C 2.343 178.687 176.300 0.073 0.000 1.066 36 M CA 1.703 57.044 55.300 0.068 0.000 1.127 36 M CB -0.329 32.303 32.600 0.052 0.000 1.379 36 M HN 0.175 nan 8.290 nan 0.000 0.420 37 R N 0.112 120.638 120.500 0.043 0.000 2.093 37 R HA 0.052 4.392 4.340 0.001 0.000 0.224 37 R C 2.622 178.952 176.300 0.049 0.000 1.101 37 R CA 1.379 57.503 56.100 0.041 0.000 0.979 37 R CB -0.557 29.757 30.300 0.023 0.000 0.877 37 R HN 0.423 nan 8.270 nan 0.000 0.441 38 S N 1.163 116.894 115.700 0.051 0.000 2.402 38 S HA -0.081 4.389 4.470 0.001 0.000 0.229 38 S C 1.704 176.352 174.600 0.082 0.000 1.021 38 S CA 0.921 59.154 58.200 0.056 0.000 0.974 38 S CB -0.028 63.203 63.200 0.052 0.000 0.800 38 S HN 0.083 nan 8.310 nan 0.000 0.484 39 L N 1.117 122.409 121.223 0.114 0.000 2.653 39 L HA 0.459 4.800 4.340 0.001 0.000 0.232 39 L C 0.963 177.920 176.870 0.145 0.000 1.169 39 L CA 0.811 55.745 54.840 0.157 0.000 0.951 39 L CB -0.215 41.994 42.059 0.249 0.000 1.181 39 L HN 0.464 nan 8.230 nan 0.000 0.460 40 G N -0.231 108.630 108.800 0.102 0.000 2.526 40 G HA2 -0.134 3.826 3.960 0.001 0.000 0.225 40 G HA3 -0.134 3.826 3.960 0.001 0.000 0.225 40 G C -0.292 174.653 174.900 0.075 0.000 1.120 40 G CA -0.270 44.880 45.100 0.085 0.000 0.904 40 G HN 0.322 nan 8.290 nan 0.000 0.498 41 Q N -0.672 119.164 119.800 0.060 0.000 2.590 41 Q HA 0.497 4.837 4.340 0.001 0.000 0.295 41 Q C -0.626 175.391 176.000 0.030 0.000 0.973 41 Q CA -0.879 54.952 55.803 0.047 0.000 0.768 41 Q CB 1.623 30.396 28.738 0.059 0.000 1.479 41 Q HN 0.315 nan 8.270 nan 0.000 0.419 42 N N 1.193 119.905 118.700 0.021 0.000 2.666 42 N HA 0.207 4.947 4.740 0.001 0.000 0.253 42 N C -2.491 173.024 175.510 0.008 0.000 1.621 42 N CA -0.540 52.517 53.050 0.011 0.000 0.785 42 N CB 1.524 40.015 38.487 0.005 0.000 1.332 42 N HN 0.373 nan 8.380 nan 0.000 0.514 43 P HA 0.200 nan 4.420 nan 0.000 0.276 43 P C 0.035 177.336 177.300 0.002 0.000 1.261 43 P CA 0.035 63.139 63.100 0.007 0.000 0.800 43 P CB 1.245 32.951 31.700 0.010 0.000 1.066 44 T N -0.555 113.999 114.554 0.000 0.000 2.952 44 T HA 0.131 4.482 4.350 0.001 0.000 0.286 44 T C 1.211 175.909 174.700 -0.004 0.000 1.024 44 T CA -0.540 61.559 62.100 -0.002 0.000 1.029 44 T CB 0.558 69.424 68.868 -0.003 0.000 1.094 44 T HN 0.261 nan 8.240 nan 0.000 0.515 45 E N 1.616 121.813 120.200 -0.005 0.000 2.331 45 E HA -0.080 4.270 4.350 0.001 0.000 0.199 45 E C 1.859 178.455 176.600 -0.006 0.000 1.008 45 E CA 1.121 57.517 56.400 -0.007 0.000 0.843 45 E CB -0.480 29.216 29.700 -0.008 0.000 0.761 45 E HN 0.654 nan 8.360 nan 0.000 0.507 46 A N 1.180 123.997 122.820 -0.005 0.000 1.903 46 A HA -0.082 4.238 4.320 0.001 0.000 0.213 46 A C 1.998 179.580 177.584 -0.003 0.000 1.185 46 A CA 0.666 52.701 52.037 -0.004 0.000 0.628 46 A CB -0.214 18.784 19.000 -0.003 0.000 0.830 46 A HN 0.137 nan 8.150 nan 0.000 0.446 47 E N 0.135 120.334 120.200 -0.002 0.000 2.265 47 E HA -0.131 4.220 4.350 0.001 0.000 0.196 47 E C 1.752 178.353 176.600 0.001 0.000 0.996 47 E CA 0.889 57.289 56.400 0.001 0.000 0.832 47 E CB -0.269 29.432 29.700 0.002 0.000 0.756 47 E HN 0.623 nan 8.360 nan 0.000 0.491 48 L N 0.640 121.862 121.223 -0.001 0.000 2.109 48 L HA -0.169 4.172 4.340 0.001 0.000 0.207 48 L C 2.506 179.374 176.870 -0.003 0.000 1.086 48 L CA 0.618 55.456 54.840 -0.003 0.000 0.760 48 L CB -0.387 41.666 42.059 -0.011 0.000 0.910 48 L HN 0.106 nan 8.230 nan 0.000 0.437 49 Q N 0.930 120.728 119.800 -0.004 0.000 1.889 49 Q HA -0.221 4.119 4.340 0.001 0.000 0.211 49 Q C 1.842 177.841 176.000 -0.002 0.000 0.988 49 Q CA 2.192 57.993 55.803 -0.004 0.000 0.861 49 Q CB -0.807 27.928 28.738 -0.005 0.000 0.922 49 Q HN 0.646 nan 8.270 nan 0.000 0.425 50 D N 0.441 120.840 120.400 -0.001 0.000 2.157 50 D HA -0.239 4.401 4.640 0.001 0.000 0.191 50 D C 1.940 178.241 176.300 0.001 0.000 1.004 50 D CA 2.011 56.011 54.000 -0.000 0.000 0.854 50 D CB -0.541 40.259 40.800 -0.001 0.000 0.936 50 D HN 0.196 nan 8.370 nan 0.000 0.446 51 M N -0.710 118.891 119.600 0.003 0.000 2.084 51 M HA -0.085 4.395 4.480 0.001 0.000 0.259 51 M C 2.310 178.614 176.300 0.008 0.000 1.072 51 M CA 1.131 56.434 55.300 0.005 0.000 1.107 51 M CB -0.424 32.181 32.600 0.009 0.000 1.299 51 M HN 0.085 nan 8.290 nan 0.000 0.413 52 I N 1.044 121.619 120.570 0.009 0.000 2.700 52 I HA -0.212 3.958 4.170 0.001 0.000 0.261 52 I C 0.991 177.111 176.117 0.005 0.000 1.219 52 I CA 1.212 62.517 61.300 0.010 0.000 1.463 52 I CB -0.691 37.312 38.000 0.005 0.000 1.092 52 I HN 0.226 nan 8.210 nan 0.000 0.452 53 N N 0.777 119.478 118.700 0.003 0.000 3.250 53 N HA 0.066 4.807 4.740 0.001 0.000 0.307 53 N C 0.730 176.241 175.510 0.002 0.000 1.355 53 N CA 0.267 53.318 53.050 0.001 0.000 1.192 53 N CB -0.099 38.388 38.487 -0.000 0.000 1.478 53 N HN 0.553 nan 8.380 nan 0.000 0.543 54 E N -1.118 119.084 120.200 0.003 0.000 2.597 54 E HA -0.045 4.305 4.350 0.001 0.000 0.256 54 E C 0.463 177.066 176.600 0.004 0.000 1.120 54 E CA 0.125 56.526 56.400 0.003 0.000 1.824 54 E CB -0.408 29.293 29.700 0.002 0.000 3.035 54 E HN 0.093 nan 8.360 nan 0.000 1.045 55 V N 1.173 121.091 119.914 0.006 0.000 2.725 55 V HA 0.082 4.202 4.120 0.001 0.000 0.247 55 V C 0.084 176.185 176.094 0.012 0.000 1.058 55 V CA 1.768 64.073 62.300 0.009 0.000 1.080 55 V CB 0.542 32.371 31.823 0.010 0.000 0.713 55 V HN 0.261 nan 8.190 nan 0.000 0.465 56 D N 0.409 120.816 120.400 0.012 0.000 2.518 56 D HA 0.482 5.123 4.640 0.001 0.000 0.230 56 D C 0.515 176.819 176.300 0.007 0.000 1.138 56 D CA 0.435 54.442 54.000 0.012 0.000 0.964 56 D CB 0.867 41.675 40.800 0.014 0.000 1.011 56 D HN 0.355 nan 8.370 nan 0.000 0.517 57 A N 2.653 125.477 122.820 0.007 0.000 2.423 57 A HA 0.151 4.471 4.320 0.001 0.000 0.246 57 A C 1.415 179.002 177.584 0.004 0.000 1.278 57 A CA -0.234 51.805 52.037 0.004 0.000 0.903 57 A CB 0.156 19.159 19.000 0.004 0.000 0.997 57 A HN 0.306 nan 8.150 nan 0.000 0.510 58 D N -0.015 120.388 120.400 0.006 0.000 2.178 58 D HA 0.111 4.752 4.640 0.001 0.000 0.201 58 D C 1.757 178.059 176.300 0.003 0.000 0.980 58 D CA 2.122 56.126 54.000 0.006 0.000 0.842 58 D CB 0.024 40.830 40.800 0.010 0.000 0.948 58 D HN 0.603 nan 8.370 nan 0.000 0.472 59 G N -0.318 108.482 108.800 0.001 0.000 2.217 59 G HA2 -0.385 3.576 3.960 0.001 0.000 0.246 59 G HA3 -0.385 3.576 3.960 0.001 0.000 0.246 59 G C 1.198 176.096 174.900 -0.004 0.000 0.990 59 G CA 0.580 45.679 45.100 -0.002 0.000 0.627 59 G HN 0.247 nan 8.290 nan 0.000 0.522 60 N N 0.637 119.335 118.700 -0.003 0.000 2.106 60 N HA 0.304 5.044 4.740 0.001 0.000 0.188 60 N C 1.970 177.472 175.510 -0.013 0.000 1.029 60 N CA 2.877 55.924 53.050 -0.006 0.000 0.848 60 N CB -0.314 38.173 38.487 -0.001 0.000 1.007 60 N HN 1.654 nan 8.380 nan 0.000 0.423 61 G N -0.715 108.078 108.800 -0.012 0.000 2.132 61 G HA2 -0.246 3.715 3.960 0.001 0.000 0.228 61 G HA3 -0.246 3.715 3.960 0.001 0.000 0.228 61 G C 0.022 174.903 174.900 -0.031 0.000 1.000 61 G CA 0.648 45.735 45.100 -0.021 0.000 0.693 61 G HN 0.583 nan 8.290 nan 0.000 0.515 62 T N -1.596 112.945 114.554 -0.022 0.000 2.940 62 T HA 0.837 5.187 4.350 0.001 0.000 0.288 62 T C -0.337 174.361 174.700 -0.003 0.000 1.033 62 T CA -0.869 61.213 62.100 -0.029 0.000 1.033 62 T CB 2.693 71.548 68.868 -0.021 0.000 1.079 62 T HN 0.543 nan 8.240 nan 0.000 0.496 63 I N 0.901 121.471 120.570 -0.001 0.000 2.730 63 I HA 0.646 4.817 4.170 0.001 0.000 0.298 63 I C -0.696 175.514 176.117 0.155 0.000 1.089 63 I CA -0.524 60.820 61.300 0.073 0.000 1.041 63 I CB 2.370 40.419 38.000 0.082 0.000 1.235 63 I HN 0.720 nan 8.210 nan 0.000 0.423 64 D N 1.467 121.989 120.400 0.203 0.000 2.714 64 D HA 0.493 5.134 4.640 0.001 0.000 0.278 64 D C 0.397 176.689 176.300 -0.013 0.000 1.102 64 D CA -0.425 53.714 54.000 0.232 0.000 1.108 64 D CB 1.017 41.971 40.800 0.258 0.000 1.444 64 D HN 0.216 nan 8.370 nan 0.000 0.568 65 F N 0.110 120.019 119.950 -0.069 0.000 2.031 65 F HA 0.061 4.588 4.527 0.000 0.000 0.295 65 F C -0.798 174.889 175.800 -0.187 0.000 1.133 65 F CA 0.741 58.522 58.000 -0.366 0.000 1.188 65 F CB -2.165 36.734 39.000 -0.167 0.000 0.974 65 F HN 0.328 nan 8.300 nan 0.000 0.473 66 P HA -0.203 nan 4.420 nan 0.000 0.218 66 P C 1.188 178.500 177.300 0.020 0.000 1.152 66 P CA 2.122 65.260 63.100 0.062 0.000 0.857 66 P CB -0.127 31.616 31.700 0.072 0.000 0.787 67 E N -1.617 118.608 120.200 0.041 0.000 2.001 67 E HA -0.181 4.169 4.350 0.001 0.000 0.193 67 E C 1.906 178.526 176.600 0.032 0.000 0.994 67 E CA 0.947 57.371 56.400 0.040 0.000 0.815 67 E CB -0.879 28.865 29.700 0.072 0.000 0.770 67 E HN 0.170 nan 8.360 nan 0.000 0.453 68 F N 2.116 121.967 119.950 -0.165 0.000 2.120 68 F HA -0.158 4.369 4.527 0.001 0.000 0.300 68 F C 1.911 177.581 175.800 -0.216 0.000 1.095 68 F CA 1.265 59.137 58.000 -0.213 0.000 1.249 68 F CB -0.360 38.403 39.000 -0.396 0.000 0.995 68 F HN -0.090 nan 8.300 nan 0.000 0.480 69 L N -0.460 120.517 121.223 -0.410 0.000 2.549 69 L HA -0.161 4.179 4.340 0.001 0.000 0.230 69 L C 1.734 178.429 176.870 -0.291 0.000 1.162 69 L CA 1.351 55.944 54.840 -0.411 0.000 0.834 69 L CB -0.956 41.016 42.059 -0.146 0.000 0.947 69 L HN 0.179 nan 8.230 nan 0.000 0.452 70 T N -1.981 112.443 114.554 -0.217 0.000 3.018 70 T HA 0.129 4.480 4.350 0.001 0.000 0.246 70 T C 1.881 176.493 174.700 -0.148 0.000 1.026 70 T CA 0.138 62.154 62.100 -0.141 0.000 1.081 70 T CB 0.197 69.023 68.868 -0.070 0.000 0.970 70 T HN 0.112 nan 8.240 nan 0.000 0.475 71 M N 0.896 120.409 119.600 -0.145 0.000 2.067 71 M HA -0.003 4.477 4.480 0.001 0.000 0.260 71 M C 2.182 178.383 176.300 -0.165 0.000 1.069 71 M CA 1.468 56.711 55.300 -0.094 0.000 1.117 71 M CB -0.382 32.224 32.600 0.010 0.000 1.334 71 M HN 0.122 nan 8.290 nan 0.000 0.407 72 M N -0.052 119.347 119.600 -0.335 0.000 2.358 72 M HA -0.048 4.432 4.480 0.001 0.000 0.264 72 M C 1.923 178.018 176.300 -0.342 0.000 1.064 72 M CA 0.932 55.973 55.300 -0.432 0.000 1.093 72 M CB -1.322 30.712 32.600 -0.944 0.000 1.401 72 M HN 0.280 nan 8.290 nan 0.000 0.440 73 A N -0.407 122.243 122.820 -0.283 0.000 2.247 73 A HA -0.046 4.274 4.320 0.001 0.000 0.205 73 A C 2.027 179.556 177.584 -0.092 0.000 1.261 73 A CA 1.101 53.045 52.037 -0.155 0.000 0.853 73 A CB -0.555 18.373 19.000 -0.120 0.000 0.793 73 A HN 0.422 nan 8.150 nan 0.000 0.487 74 R N -1.236 119.207 120.500 -0.095 0.000 3.749 74 R HA 0.174 4.514 4.340 0.001 0.000 0.142 74 R C 1.828 178.101 176.300 -0.045 0.000 0.750 74 R CA 0.619 56.687 56.100 -0.054 0.000 1.004 74 R CB -0.328 29.944 30.300 -0.046 0.000 1.509 74 R HN 0.074 nan 8.270 nan 0.000 0.494 75 K N 0.707 121.073 120.400 -0.055 0.000 2.059 75 K HA -0.132 4.189 4.320 0.001 0.000 0.212 75 K C 0.667 177.251 176.600 -0.027 0.000 1.050 75 K CA 1.543 57.808 56.287 -0.036 0.000 0.927 75 K CB -0.303 32.174 32.500 -0.039 0.000 0.714 75 K HN 0.182 nan 8.250 nan 0.000 0.447 76 M N 1.575 121.146 119.600 -0.048 0.000 3.752 76 M HA -0.069 4.411 4.480 0.001 0.000 0.169 76 M C 0.505 176.815 176.300 0.016 0.000 1.684 76 M CA 0.435 55.732 55.300 -0.005 0.000 1.778 76 M CB -0.026 32.571 32.600 -0.004 0.000 1.250 76 M HN -0.003 nan 8.290 nan 0.000 0.510 77 K N -0.532 119.876 120.400 0.013 0.000 2.572 77 K HA 0.186 4.507 4.320 0.001 0.000 0.234 77 K C 1.235 177.850 176.600 0.024 0.000 1.374 77 K CA 0.319 56.616 56.287 0.017 0.000 0.771 77 K CB -0.158 32.346 32.500 0.007 0.000 1.738 77 K HN 0.256 nan 8.250 nan 0.000 0.388 78 D N 0.052 120.464 120.400 0.020 0.000 2.312 78 D HA -0.104 4.536 4.640 0.001 0.000 0.211 78 D C 1.179 177.498 176.300 0.031 0.000 0.964 78 D CA 1.064 55.079 54.000 0.024 0.000 0.877 78 D CB 0.411 41.222 40.800 0.019 0.000 0.924 78 D HN 0.315 nan 8.370 nan 0.000 0.515 79 T N -0.702 113.872 114.554 0.033 0.000 2.985 79 T HA -0.143 4.207 4.350 0.001 0.000 0.266 79 T C 1.293 176.026 174.700 0.055 0.000 1.076 79 T CA 0.858 62.983 62.100 0.041 0.000 1.135 79 T CB -0.202 68.689 68.868 0.039 0.000 0.890 79 T HN -0.074 nan 8.240 nan 0.000 0.480 80 D N 0.637 121.071 120.400 0.056 0.000 2.417 80 D HA -0.034 4.606 4.640 0.001 0.000 0.225 80 D C 1.916 178.257 176.300 0.068 0.000 0.983 80 D CA 0.437 54.476 54.000 0.065 0.000 0.949 80 D CB -0.278 40.557 40.800 0.058 0.000 0.879 80 D HN 0.339 nan 8.370 nan 0.000 0.520 81 S N -0.195 115.546 115.700 0.068 0.000 2.461 81 S HA -0.287 4.184 4.470 0.001 0.000 0.246 81 S C 1.639 176.300 174.600 0.101 0.000 1.007 81 S CA 0.965 59.212 58.200 0.078 0.000 0.976 81 S CB -0.302 62.944 63.200 0.078 0.000 0.763 81 S HN 0.516 nan 8.310 nan 0.000 0.508 82 E N 1.173 121.438 120.200 0.109 0.000 2.430 82 E HA -0.379 3.972 4.350 0.001 0.000 0.243 82 E C 1.602 178.297 176.600 0.158 0.000 1.111 82 E CA 2.027 58.514 56.400 0.145 0.000 1.097 82 E CB -0.239 29.538 29.700 0.128 0.000 0.941 82 E HN 0.506 nan 8.360 nan 0.000 0.473 83 E N 0.290 120.554 120.200 0.106 0.000 2.013 83 E HA -0.237 4.113 4.350 0.001 0.000 0.202 83 E C 2.058 178.722 176.600 0.106 0.000 1.018 83 E CA 1.772 58.221 56.400 0.082 0.000 0.834 83 E CB -0.602 29.130 29.700 0.053 0.000 0.770 83 E HN 0.361 nan 8.360 nan 0.000 0.459 84 E N 0.852 121.116 120.200 0.106 0.000 2.113 84 E HA -0.206 4.144 4.350 0.001 0.000 0.210 84 E C 2.199 178.910 176.600 0.184 0.000 1.040 84 E CA 1.272 57.746 56.400 0.123 0.000 0.847 84 E CB -0.441 29.327 29.700 0.113 0.000 0.755 84 E HN 0.291 nan 8.360 nan 0.000 0.459 85 I N 0.049 120.757 120.570 0.230 0.000 2.118 85 I HA -0.355 3.816 4.170 0.001 0.000 0.241 85 I C 2.669 179.034 176.117 0.414 0.000 1.070 85 I CA 1.531 63.046 61.300 0.359 0.000 1.327 85 I CB -0.309 37.900 38.000 0.349 0.000 1.034 85 I HN 0.095 nan 8.210 nan 0.000 0.405 86 R N 1.064 121.777 120.500 0.354 0.000 2.091 86 R HA -0.207 4.133 4.340 0.001 0.000 0.238 86 R C 2.132 178.485 176.300 0.088 0.000 1.136 86 R CA 1.826 58.045 56.100 0.198 0.000 0.959 86 R CB -0.131 30.121 30.300 -0.080 0.000 0.856 86 R HN 0.460 nan 8.270 nan 0.000 0.437 87 E N -0.094 120.165 120.200 0.098 0.000 2.106 87 E HA -0.162 4.189 4.350 0.001 0.000 0.192 87 E C 2.012 178.694 176.600 0.137 0.000 0.984 87 E CA 0.972 57.421 56.400 0.081 0.000 0.806 87 E CB -0.124 29.616 29.700 0.066 0.000 0.750 87 E HN 0.453 nan 8.360 nan 0.000 0.458 88 A N 1.814 124.754 122.820 0.200 0.000 1.865 88 A HA -0.214 4.106 4.320 0.001 0.000 0.217 88 A C 2.039 179.769 177.584 0.244 0.000 1.191 88 A CA 1.389 53.590 52.037 0.273 0.000 0.623 88 A CB -1.041 18.197 19.000 0.397 0.000 0.826 88 A HN 0.367 nan 8.150 nan 0.000 0.444 89 F N 0.681 120.504 119.950 -0.211 0.000 2.063 89 F HA -0.314 4.213 4.527 0.001 0.000 0.298 89 F C 2.451 178.148 175.800 -0.171 0.000 1.109 89 F CA 2.297 59.914 58.000 -0.638 0.000 1.212 89 F CB -0.177 38.471 39.000 -0.585 0.000 0.973 89 F HN 0.132 nan 8.300 nan 0.000 0.480 90 R N 0.001 120.774 120.500 0.456 0.000 2.159 90 R HA -0.156 4.184 4.340 0.001 0.000 0.237 90 R C 1.960 178.347 176.300 0.145 0.000 1.131 90 R CA 1.411 57.696 56.100 0.309 0.000 0.982 90 R CB -0.581 29.799 30.300 0.132 0.000 0.868 90 R HN 0.320 nan 8.270 nan 0.000 0.453 91 V N 0.018 120.003 119.914 0.118 0.000 2.358 91 V HA -0.206 3.915 4.120 0.001 0.000 0.246 91 V C 1.805 177.870 176.094 -0.048 0.000 1.047 91 V CA 1.651 63.961 62.300 0.017 0.000 1.035 91 V CB -0.509 31.299 31.823 -0.026 0.000 0.658 91 V HN 0.135 nan 8.190 nan 0.000 0.452 92 F N 0.328 120.203 119.950 -0.125 0.000 2.146 92 F HA -0.063 4.464 4.527 0.001 0.000 0.298 92 F C 1.774 177.480 175.800 -0.158 0.000 1.096 92 F CA 1.463 59.372 58.000 -0.152 0.000 1.275 92 F CB -0.379 38.472 39.000 -0.249 0.000 1.008 92 F HN 0.133 nan 8.300 nan 0.000 0.480 93 D N 1.299 121.685 120.400 -0.023 0.000 2.906 93 D HA -0.116 4.524 4.640 0.001 0.000 0.237 93 D C 1.743 178.074 176.300 0.052 0.000 1.201 93 D CA 0.210 54.211 54.000 0.002 0.000 0.998 93 D CB -0.523 40.343 40.800 0.110 0.000 1.183 93 D HN 0.230 nan 8.370 nan 0.000 0.436 94 K N 0.395 120.819 120.400 0.041 0.000 2.189 94 K HA -0.229 4.091 4.320 0.001 0.000 0.207 94 K C 1.125 177.754 176.600 0.049 0.000 1.046 94 K CA 1.962 58.276 56.287 0.045 0.000 0.928 94 K CB 0.130 32.667 32.500 0.061 0.000 0.720 94 K HN 0.304 nan 8.250 nan 0.000 0.458 95 D N -1.637 118.793 120.400 0.051 0.000 2.346 95 D HA -0.000 4.640 4.640 0.001 0.000 0.206 95 D C 1.070 177.405 176.300 0.059 0.000 1.001 95 D CA 0.869 54.900 54.000 0.052 0.000 0.871 95 D CB -0.024 40.807 40.800 0.051 0.000 0.943 95 D HN 0.358 nan 8.370 nan 0.000 0.518 96 G N 2.415 111.258 108.800 0.072 0.000 2.198 96 G HA2 -0.327 3.633 3.960 0.001 0.000 0.257 96 G HA3 -0.327 3.633 3.960 0.001 0.000 0.257 96 G C 0.626 175.569 174.900 0.071 0.000 1.042 96 G CA 0.459 45.601 45.100 0.070 0.000 0.791 96 G HN 0.562 nan 8.290 nan 0.000 0.502 97 N N 0.216 118.980 118.700 0.106 0.000 2.398 97 N HA 0.260 5.001 4.740 0.001 0.000 0.188 97 N C 1.736 177.300 175.510 0.090 0.000 1.122 97 N CA 0.990 54.121 53.050 0.136 0.000 0.866 97 N CB 0.042 38.652 38.487 0.206 0.000 0.970 97 N HN 1.595 nan 8.380 nan 0.000 0.462 98 G N -0.527 108.298 108.800 0.041 0.000 2.217 98 G HA2 -0.258 3.702 3.960 0.001 0.000 0.246 98 G HA3 -0.258 3.702 3.960 0.001 0.000 0.246 98 G C -0.482 174.357 174.900 -0.101 0.000 0.990 98 G CA 0.355 45.367 45.100 -0.146 0.000 0.627 98 G HN 0.454 nan 8.290 nan 0.000 0.522 99 Y N 0.032 120.492 120.300 0.267 0.000 2.462 99 Y HA 0.701 5.251 4.550 0.001 0.000 0.346 99 Y C 0.670 176.594 175.900 0.041 0.000 0.976 99 Y CA -1.363 56.865 58.100 0.213 0.000 1.044 99 Y CB 1.359 39.897 38.460 0.129 0.000 1.230 99 Y HN 0.084 nan 8.280 nan 0.000 0.455 100 I N 3.022 123.632 120.570 0.067 0.000 2.371 100 I HA 0.305 4.475 4.170 0.001 0.000 0.290 100 I C 0.121 176.260 176.117 0.036 0.000 1.028 100 I CA -0.228 61.038 61.300 -0.057 0.000 1.345 100 I CB 0.924 38.798 38.000 -0.210 0.000 1.407 100 I HN 0.687 nan 8.210 nan 0.000 0.501 101 S N 4.645 120.364 115.700 0.033 0.000 2.664 101 S HA 0.656 5.126 4.470 0.001 0.000 0.304 101 S C 0.821 175.426 174.600 0.010 0.000 1.099 101 S CA -0.222 57.990 58.200 0.020 0.000 1.003 101 S CB 2.013 65.221 63.200 0.014 0.000 1.092 101 S HN 0.694 nan 8.310 nan 0.000 0.525 102 A N 2.453 125.273 122.820 0.000 0.000 1.852 102 A HA -0.006 4.314 4.320 0.001 0.000 0.217 102 A C 2.492 180.061 177.584 -0.025 0.000 1.215 102 A CA 2.818 54.854 52.037 -0.002 0.000 0.641 102 A CB -1.980 17.015 19.000 -0.007 0.000 0.838 102 A HN 1.805 nan 8.150 nan 0.000 0.450 103 A N -0.477 122.309 122.820 -0.058 0.000 1.954 103 A HA -0.328 3.992 4.320 0.001 0.000 0.222 103 A C 1.911 179.356 177.584 -0.232 0.000 1.199 103 A CA 2.307 54.262 52.037 -0.136 0.000 0.657 103 A CB -0.832 18.088 19.000 -0.134 0.000 0.823 103 A HN 0.736 nan 8.150 nan 0.000 0.463 104 E N -0.745 119.375 120.200 -0.133 0.000 2.028 104 E HA -0.138 4.212 4.350 0.001 0.000 0.191 104 E C 2.122 178.738 176.600 0.028 0.000 0.988 104 E CA 1.064 57.411 56.400 -0.088 0.000 0.799 104 E CB -0.429 29.273 29.700 0.003 0.000 0.755 104 E HN 0.644 nan 8.360 nan 0.000 0.447 105 L N 1.306 122.592 121.223 0.104 0.000 2.189 105 L HA -0.233 4.108 4.340 0.001 0.000 0.214 105 L C 2.819 179.772 176.870 0.138 0.000 1.097 105 L CA 1.081 56.047 54.840 0.210 0.000 0.764 105 L CB -0.133 42.019 42.059 0.155 0.000 0.900 105 L HN 0.086 nan 8.230 nan 0.000 0.436 106 R N -1.082 119.455 120.500 0.061 0.000 2.070 106 R HA -0.205 4.136 4.340 0.001 0.000 0.233 106 R C 2.188 178.570 176.300 0.137 0.000 1.137 106 R CA 2.003 58.144 56.100 0.069 0.000 0.945 106 R CB -0.457 29.858 30.300 0.025 0.000 0.845 106 R HN 0.527 nan 8.270 nan 0.000 0.430 107 H N -0.648 118.429 119.070 0.012 0.000 2.265 107 H HA -0.153 4.403 4.556 0.001 0.000 0.295 107 H C 2.169 177.467 175.328 -0.049 0.000 1.084 107 H CA 1.672 57.709 56.048 -0.018 0.000 1.261 107 H CB -0.085 29.661 29.762 -0.027 0.000 1.360 107 H HN 0.049 nan 8.280 nan 0.000 0.487 108 V N 0.912 120.860 119.914 0.057 0.000 2.428 108 V HA -0.346 3.775 4.120 0.001 0.000 0.255 108 V C 2.361 178.427 176.094 -0.047 0.000 1.080 108 V CA 1.574 63.793 62.300 -0.135 0.000 1.083 108 V CB -0.415 31.138 31.823 -0.449 0.000 0.665 108 V HN 0.407 nan 8.190 nan 0.000 0.461 109 M N 0.428 120.055 119.600 0.045 0.000 2.171 109 M HA -0.065 4.416 4.480 0.001 0.000 0.260 109 M C 2.688 179.010 176.300 0.036 0.000 1.087 109 M CA 2.374 57.707 55.300 0.056 0.000 1.154 109 M CB -1.832 30.818 32.600 0.083 0.000 1.331 109 M HN 0.649 nan 8.290 nan 0.000 0.431 110 T N -0.142 114.439 114.554 0.047 0.000 2.699 110 T HA -0.169 4.181 4.350 0.001 0.000 0.268 110 T C 1.618 176.319 174.700 0.001 0.000 1.036 110 T CA 1.744 63.862 62.100 0.029 0.000 1.147 110 T CB -0.556 68.338 68.868 0.043 0.000 0.862 110 T HN 0.268 nan 8.240 nan 0.000 0.446 111 N N 0.894 119.584 118.700 -0.016 0.000 2.520 111 N HA 0.110 4.851 4.740 0.001 0.000 0.185 111 N C 1.608 177.098 175.510 -0.032 0.000 1.068 111 N CA 0.573 53.598 53.050 -0.042 0.000 0.911 111 N CB -0.155 38.288 38.487 -0.072 0.000 0.961 111 N HN 0.480 nan 8.380 nan 0.000 0.446 112 L N -1.107 120.104 121.223 -0.020 0.000 2.554 112 L HA 0.169 4.509 4.340 0.001 0.000 0.225 112 L C 1.502 178.372 176.870 -0.000 0.000 1.104 112 L CA 0.380 55.213 54.840 -0.013 0.000 0.866 112 L CB 0.280 42.335 42.059 -0.006 0.000 1.047 112 L HN 0.215 nan 8.230 nan 0.000 0.468 113 G N 0.035 108.837 108.800 0.002 0.000 2.481 113 G HA2 -0.242 3.718 3.960 0.001 0.000 0.200 113 G HA3 -0.242 3.718 3.960 0.001 0.000 0.200 113 G C 0.235 175.142 174.900 0.012 0.000 1.012 113 G CA -0.183 44.921 45.100 0.006 0.000 0.676 113 G HN 0.255 nan 8.290 nan 0.000 0.488 114 E N 2.239 122.450 120.200 0.019 0.000 2.001 114 E HA 0.531 4.881 4.350 0.001 0.000 0.279 114 E C 0.398 177.015 176.600 0.028 0.000 1.045 114 E CA -0.482 55.932 56.400 0.024 0.000 0.833 114 E CB 0.330 30.048 29.700 0.030 0.000 1.077 114 E HN 0.092 nan 8.360 nan 0.000 0.397 115 K N 3.959 124.373 120.400 0.023 0.000 2.326 115 K HA 0.319 4.640 4.320 0.001 0.000 0.275 115 K C -0.461 176.155 176.600 0.027 0.000 1.018 115 K CA -0.193 56.109 56.287 0.026 0.000 0.962 115 K CB 0.468 32.979 32.500 0.020 0.000 0.953 115 K HN 0.614 nan 8.250 nan 0.000 0.475 116 L N 1.820 123.061 121.223 0.031 0.000 2.422 116 L HA 0.284 4.625 4.340 0.001 0.000 0.264 116 L C 0.319 177.204 176.870 0.025 0.000 0.984 116 L CA -1.099 53.758 54.840 0.028 0.000 0.819 116 L CB 2.160 44.238 42.059 0.033 0.000 1.330 116 L HN 0.670 nan 8.230 nan 0.000 0.410 117 T N -3.237 111.328 114.554 0.019 0.000 2.930 117 T HA 0.045 4.395 4.350 0.001 0.000 0.306 117 T C 0.610 175.319 174.700 0.015 0.000 1.045 117 T CA -0.647 61.462 62.100 0.015 0.000 1.134 117 T CB 0.686 69.561 68.868 0.012 0.000 0.961 117 T HN 0.506 nan 8.240 nan 0.000 0.545 118 D N 1.331 121.739 120.400 0.013 0.000 2.393 118 D HA -0.094 4.546 4.640 0.001 0.000 0.220 118 D C 1.592 177.896 176.300 0.007 0.000 0.974 118 D CA 0.905 54.911 54.000 0.010 0.000 0.931 118 D CB 0.125 40.930 40.800 0.008 0.000 0.889 118 D HN 0.754 nan 8.370 nan 0.000 0.512 119 E N 0.651 120.856 120.200 0.008 0.000 2.052 119 E HA -0.034 4.316 4.350 0.001 0.000 0.192 119 E C 1.897 178.501 176.600 0.006 0.000 0.958 119 E CA 0.132 56.535 56.400 0.005 0.000 0.835 119 E CB -0.280 29.422 29.700 0.005 0.000 0.811 119 E HN 0.302 nan 8.360 nan 0.000 0.462 120 E N 1.132 121.337 120.200 0.008 0.000 2.136 120 E HA -0.202 4.149 4.350 0.001 0.000 0.202 120 E C 2.237 178.844 176.600 0.011 0.000 1.019 120 E CA 1.461 57.866 56.400 0.009 0.000 0.819 120 E CB -0.153 29.555 29.700 0.012 0.000 0.739 120 E HN -0.004 nan 8.360 nan 0.000 0.458 121 V N 1.759 121.682 119.914 0.015 0.000 2.223 121 V HA -0.264 3.857 4.120 0.001 0.000 0.244 121 V C 1.828 177.929 176.094 0.010 0.000 1.045 121 V CA 2.042 64.353 62.300 0.018 0.000 1.000 121 V CB -0.435 31.402 31.823 0.022 0.000 0.635 121 V HN 0.269 nan 8.190 nan 0.000 0.445 122 D N -0.611 119.792 120.400 0.006 0.000 2.357 122 D HA -0.178 4.463 4.640 0.001 0.000 0.216 122 D C 2.067 178.366 176.300 -0.001 0.000 0.973 122 D CA 0.811 54.812 54.000 0.001 0.000 0.912 122 D CB 0.080 40.879 40.800 -0.001 0.000 0.900 122 D HN 0.443 nan 8.370 nan 0.000 0.501 123 E N 0.068 120.268 120.200 -0.000 0.000 2.086 123 E HA 0.009 4.359 4.350 0.001 0.000 0.190 123 E C 2.250 178.846 176.600 -0.007 0.000 0.975 123 E CA 0.208 56.606 56.400 -0.004 0.000 0.813 123 E CB 0.017 29.716 29.700 -0.002 0.000 0.768 123 E HN 0.376 nan 8.360 nan 0.000 0.457 124 M N 0.236 119.833 119.600 -0.005 0.000 2.213 124 M HA -0.132 4.349 4.480 0.001 0.000 0.263 124 M C 1.990 178.279 176.300 -0.019 0.000 1.062 124 M CA 0.950 56.242 55.300 -0.013 0.000 1.105 124 M CB -0.139 32.459 32.600 -0.003 0.000 1.385 124 M HN 0.052 nan 8.290 nan 0.000 0.417 125 I N -0.028 120.536 120.570 -0.010 0.000 2.353 125 I HA -0.193 3.977 4.170 0.001 0.000 0.248 125 I C 2.473 178.584 176.117 -0.010 0.000 1.119 125 I CA 1.426 62.721 61.300 -0.008 0.000 1.417 125 I CB -1.072 36.927 38.000 -0.002 0.000 1.078 125 I HN 0.348 nan 8.210 nan 0.000 0.421 126 R N 0.818 121.311 120.500 -0.011 0.000 2.075 126 R HA -0.081 4.260 4.340 0.001 0.000 0.226 126 R C 2.029 178.320 176.300 -0.015 0.000 1.114 126 R CA 0.892 56.985 56.100 -0.011 0.000 0.972 126 R CB 0.133 30.427 30.300 -0.010 0.000 0.869 126 R HN 0.159 nan 8.270 nan 0.000 0.437 127 E N 0.020 120.209 120.200 -0.019 0.000 2.268 127 E HA -0.107 4.243 4.350 0.001 0.000 0.195 127 E C 1.435 178.015 176.600 -0.033 0.000 0.995 127 E CA 1.109 57.495 56.400 -0.024 0.000 0.836 127 E CB 0.226 29.910 29.700 -0.026 0.000 0.763 127 E HN 0.460 nan 8.360 nan 0.000 0.491 128 A N 0.824 123.622 122.820 -0.036 0.000 2.063 128 A HA -0.034 4.287 4.320 0.001 0.000 0.211 128 A C 1.067 178.637 177.584 -0.023 0.000 1.177 128 A CA -0.118 51.890 52.037 -0.048 0.000 0.759 128 A CB 0.172 19.131 19.000 -0.069 0.000 0.857 128 A HN 0.007 nan 8.150 nan 0.000 0.468 129 D N 0.225 120.619 120.400 -0.010 0.000 2.383 129 D HA 0.227 4.867 4.640 0.001 0.000 0.252 129 D C 0.502 176.803 176.300 0.002 0.000 1.166 129 D CA 0.186 54.189 54.000 0.005 0.000 0.879 129 D CB 0.566 41.367 40.800 0.002 0.000 1.164 129 D HN 0.338 nan 8.370 nan 0.000 0.462 130 I N 1.903 122.480 120.570 0.012 0.000 4.139 130 I HA 0.008 4.179 4.170 0.001 0.000 0.335 130 I C 0.597 176.721 176.117 0.011 0.000 1.327 130 I CA 0.004 61.309 61.300 0.008 0.000 1.112 130 I CB 0.337 38.341 38.000 0.008 0.000 1.058 130 I HN 0.300 nan 8.210 nan 0.000 0.396 131 D N -0.336 120.073 120.400 0.016 0.000 2.503 131 D HA 0.166 4.807 4.640 0.001 0.000 0.218 131 D C 1.412 177.712 176.300 0.001 0.000 1.183 131 D CA 0.346 54.354 54.000 0.013 0.000 0.827 131 D CB 0.353 41.168 40.800 0.025 0.000 1.034 131 D HN 0.171 nan 8.370 nan 0.000 0.510 132 G N 1.877 110.675 108.800 -0.004 0.000 2.189 132 G HA2 -0.388 3.573 3.960 0.001 0.000 0.267 132 G HA3 -0.388 3.573 3.960 0.001 0.000 0.267 132 G C 0.608 175.492 174.900 -0.026 0.000 0.975 132 G CA 0.692 45.784 45.100 -0.013 0.000 0.644 132 G HN 0.543 nan 8.290 nan 0.000 0.537 133 D N -0.223 120.155 120.400 -0.037 0.000 2.392 133 D HA 0.342 4.983 4.640 0.001 0.000 0.228 133 D C 1.905 178.159 176.300 -0.076 0.000 1.003 133 D CA 0.937 54.892 54.000 -0.074 0.000 0.917 133 D CB -0.699 40.024 40.800 -0.128 0.000 0.890 133 D HN 1.587 nan 8.370 nan 0.000 0.532 134 G N -0.099 108.674 108.800 -0.045 0.000 2.168 134 G HA2 -0.310 3.651 3.960 0.001 0.000 0.257 134 G HA3 -0.310 3.651 3.960 0.001 0.000 0.257 134 G C -0.181 174.698 174.900 -0.034 0.000 0.997 134 G CA 0.568 45.647 45.100 -0.035 0.000 0.708 134 G HN 0.683 nan 8.290 nan 0.000 0.520 135 Q N -1.674 118.106 119.800 -0.034 0.000 2.435 135 Q HA 0.657 4.997 4.340 0.001 0.000 0.282 135 Q C -0.707 175.338 176.000 0.074 0.000 1.020 135 Q CA -1.088 54.716 55.803 0.001 0.000 0.820 135 Q CB 2.365 31.064 28.738 -0.065 0.000 1.436 135 Q HN 0.759 nan 8.270 nan 0.000 0.395 136 V N -0.044 119.956 119.914 0.143 0.000 2.347 136 V HA 0.536 4.656 4.120 0.001 0.000 0.280 136 V C -0.689 175.639 176.094 0.390 0.000 1.021 136 V CA -0.780 61.644 62.300 0.207 0.000 0.847 136 V CB 0.300 32.208 31.823 0.141 0.000 0.990 136 V HN 0.853 nan 8.190 nan 0.000 0.444 137 N N 2.600 121.578 118.700 0.463 0.000 2.492 137 N HA 0.285 5.026 4.740 0.001 0.000 0.289 137 N C 0.617 176.421 175.510 0.490 0.000 1.133 137 N CA -0.828 52.527 53.050 0.508 0.000 0.961 137 N CB 0.883 39.618 38.487 0.413 0.000 1.186 137 N HN 0.585 nan 8.380 nan 0.000 0.493 138 Y N 0.730 121.199 120.300 0.282 0.000 2.038 138 Y HA -0.389 4.162 4.550 0.001 0.000 0.266 138 Y C 1.756 177.760 175.900 0.174 0.000 1.220 138 Y CA 2.597 60.727 58.100 0.050 0.000 1.107 138 Y CB -0.496 37.640 38.460 -0.541 0.000 0.932 138 Y HN 0.758 nan 8.280 nan 0.000 0.500 139 E N 0.275 120.476 120.200 0.003 0.000 2.113 139 E HA -0.274 4.076 4.350 0.001 0.000 0.210 139 E C 2.091 178.657 176.600 -0.056 0.000 1.040 139 E CA 2.314 58.682 56.400 -0.053 0.000 0.847 139 E CB -0.305 29.425 29.700 0.050 0.000 0.755 139 E HN 0.748 nan 8.360 nan 0.000 0.459 140 E N -0.621 119.611 120.200 0.053 0.000 2.006 140 E HA -0.155 4.195 4.350 0.001 0.000 0.192 140 E C 2.003 178.623 176.600 0.033 0.000 0.993 140 E CA 0.847 57.278 56.400 0.051 0.000 0.808 140 E CB -0.462 29.300 29.700 0.103 0.000 0.764 140 E HN 0.262 nan 8.360 nan 0.000 0.449 141 F N 1.718 121.655 119.950 -0.021 0.000 2.304 141 F HA -0.270 4.257 4.527 0.001 0.000 0.301 141 F C 1.825 177.547 175.800 -0.129 0.000 1.052 141 F CA 0.833 58.806 58.000 -0.045 0.000 1.389 141 F CB 0.129 39.207 39.000 0.130 0.000 1.081 141 F HN -0.167 nan 8.300 nan 0.000 0.538 142 V N -0.170 119.690 119.914 -0.091 0.000 2.300 142 V HA -0.214 3.906 4.120 0.001 0.000 0.241 142 V C 2.355 178.359 176.094 -0.149 0.000 1.034 142 V CA 1.643 63.831 62.300 -0.186 0.000 1.021 142 V CB -0.601 31.014 31.823 -0.346 0.000 0.662 142 V HN 0.214 nan 8.190 nan 0.000 0.458 143 Q N -0.374 119.356 119.800 -0.118 0.000 2.029 143 Q HA -0.293 4.047 4.340 0.001 0.000 0.209 143 Q C 2.258 178.187 176.000 -0.119 0.000 0.999 143 Q CA 2.003 57.753 55.803 -0.088 0.000 0.857 143 Q CB -0.805 27.896 28.738 -0.061 0.000 0.926 143 Q HN 0.494 nan 8.270 nan 0.000 0.415 144 M N -0.390 119.114 119.600 -0.160 0.000 2.331 144 M HA -0.174 4.307 4.480 0.001 0.000 0.260 144 M C 1.558 177.712 176.300 -0.244 0.000 1.072 144 M CA 1.491 56.668 55.300 -0.205 0.000 1.065 144 M CB -0.191 32.247 32.600 -0.270 0.000 1.392 144 M HN 0.257 nan 8.290 nan 0.000 0.427 145 M N -1.178 118.263 119.600 -0.264 0.000 2.313 145 M HA 0.094 4.574 4.480 0.001 0.000 0.273 145 M C 0.718 176.955 176.300 -0.106 0.000 1.049 145 M CA 0.234 55.402 55.300 -0.221 0.000 1.004 145 M CB 0.356 32.773 32.600 -0.306 0.000 1.461 145 M HN 0.046 nan 8.290 nan 0.000 0.514 146 T N -0.359 114.144 114.554 -0.086 0.000 3.330 146 T HA 0.576 4.926 4.350 0.001 0.000 0.185 146 T C 0.764 175.443 174.700 -0.036 0.000 0.874 146 T CA 0.186 62.261 62.100 -0.041 0.000 1.268 146 T CB -0.580 68.273 68.868 -0.025 0.000 1.866 146 T HN 0.301 nan 8.240 nan 0.000 0.395 147 A N 0.000 122.801 122.820 -0.032 0.000 2.254 147 A HA 0.000 4.320 4.320 0.001 0.000 0.244 147 A CA 0.000 52.022 52.037 -0.024 0.000 0.836 147 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486