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 1sr4_1_C DATA FIRST_RESID 25 DATA SEQUENCE DPTTYPDVEL SPPPRISLRS LLTAQPVKND HYDSHNYLST HWELIDYKGK DATA SEQUENCE EYEKLRDGGT LVQFKVVGAA KcFAFLGKGT TDcKDTDHTV FNLIPTNTGA DATA SEQUENCE FLIKDALLGF cITSHDFDDL KLEPcGGSVS GRTFSLAYQW GILPPFGPSK DATA SEQUENCE ILIP 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 25 D HA 0.000 nan 4.640 nan 0.000 0.175 25 D C 0.000 176.301 176.300 0.002 0.000 2.045 25 D CA 0.000 54.003 54.000 0.005 0.000 0.868 25 D CB 0.000 40.803 40.800 0.004 0.000 0.688 26 P HA 0.144 nan 4.420 nan 0.000 0.226 26 P C -0.159 177.129 177.300 -0.020 0.000 1.783 26 P CA -0.004 63.088 63.100 -0.013 0.000 0.980 26 P CB -0.719 30.971 31.700 -0.018 0.000 1.967 27 T N 0.110 114.660 114.554 -0.007 0.000 2.926 27 T HA 0.035 4.385 4.350 0.000 0.000 0.307 27 T C 1.384 176.044 174.700 -0.067 0.000 1.059 27 T CA 0.336 62.434 62.100 -0.005 0.000 1.122 27 T CB 0.383 69.279 68.868 0.046 0.000 0.972 27 T HN 0.189 nan 8.240 nan 0.000 0.545 28 T N 3.588 118.053 114.554 -0.148 0.000 3.007 28 T HA 0.015 4.365 4.350 0.000 0.000 0.270 28 T C -0.209 174.121 174.700 -0.616 0.000 1.107 28 T CA 1.227 63.086 62.100 -0.402 0.000 1.118 28 T CB -0.257 68.278 68.868 -0.555 0.000 0.889 28 T HN 0.658 nan 8.240 nan 0.000 0.506 29 Y N 1.055 121.356 120.300 0.002 0.000 2.837 29 Y HA 0.298 4.848 4.550 0.000 0.000 0.356 29 Y C -1.853 174.049 175.900 0.003 0.000 1.035 29 Y CA -3.105 54.997 58.100 0.003 0.000 1.165 29 Y CB 1.077 39.539 38.460 0.003 0.000 1.147 29 Y HN 0.016 nan 8.280 nan 0.000 0.628 30 P HA -0.159 nan 4.420 nan 0.000 0.231 30 P C 0.697 178.036 177.300 0.065 0.000 1.158 30 P CA 1.283 64.418 63.100 0.057 0.000 0.763 30 P CB 0.392 32.105 31.700 0.023 0.000 0.805 31 D N -0.161 120.292 120.400 0.089 0.000 2.347 31 D HA -0.039 4.601 4.640 0.000 0.000 0.215 31 D C 0.419 176.752 176.300 0.055 0.000 0.976 31 D CA 0.284 54.323 54.000 0.064 0.000 0.884 31 D CB -0.357 40.482 40.800 0.065 0.000 0.915 31 D HN 0.036 nan 8.370 nan 0.000 0.526 32 V N 1.960 121.917 119.914 0.071 0.000 2.348 32 V HA 0.117 4.237 4.120 0.000 0.000 0.270 32 V C 0.568 176.689 176.094 0.046 0.000 1.037 32 V CA -0.738 61.593 62.300 0.052 0.000 0.872 32 V CB 1.079 32.936 31.823 0.057 0.000 1.002 32 V HN 0.023 nan 8.190 nan 0.000 0.464 33 E N 2.436 122.656 120.200 0.033 0.000 2.408 33 E HA 0.169 4.519 4.350 0.000 0.000 0.259 33 E C -0.435 176.182 176.600 0.029 0.000 1.110 33 E CA -0.556 55.862 56.400 0.029 0.000 0.929 33 E CB 1.341 31.055 29.700 0.024 0.000 0.971 33 E HN 0.439 nan 8.360 nan 0.000 0.438 34 L N 1.660 122.899 121.223 0.027 0.000 2.319 34 L HA 0.123 4.463 4.340 0.000 0.000 0.280 34 L C -0.491 176.394 176.870 0.025 0.000 1.099 34 L CA 0.368 55.224 54.840 0.026 0.000 0.828 34 L CB 1.205 43.278 42.059 0.024 0.000 1.150 34 L HN 0.229 nan 8.230 nan 0.000 0.442 35 S N 6.170 121.884 115.700 0.024 0.000 2.508 35 S HA 0.586 5.056 4.470 0.000 0.000 0.284 35 S C -2.091 172.526 174.600 0.027 0.000 1.192 35 S CA -0.852 57.363 58.200 0.025 0.000 1.070 35 S CB 0.843 64.058 63.200 0.023 0.000 1.004 35 S HN 0.682 nan 8.310 nan 0.000 0.493 36 P HA 0.410 nan 4.420 nan 0.000 0.275 36 P C -2.800 174.523 177.300 0.039 0.000 1.266 36 P CA -1.366 61.755 63.100 0.035 0.000 0.793 36 P CB -0.853 30.871 31.700 0.039 0.000 1.074 37 P HA 0.184 nan 4.420 nan 0.000 0.269 37 P C -2.119 175.214 177.300 0.056 0.000 1.209 37 P CA -0.710 62.420 63.100 0.049 0.000 0.776 37 P CB -0.956 30.779 31.700 0.060 0.000 0.876 38 P HA 0.206 nan 4.420 nan 0.000 0.271 38 P C -0.493 176.850 177.300 0.071 0.000 1.218 38 P CA -0.257 62.874 63.100 0.052 0.000 0.780 38 P CB 0.761 32.485 31.700 0.041 0.000 0.901 39 R N 2.523 123.057 120.500 0.058 0.000 2.368 39 R HA 0.637 4.977 4.340 0.000 0.000 0.302 39 R C 0.037 176.350 176.300 0.022 0.000 1.002 39 R CA -0.507 55.627 56.100 0.056 0.000 0.929 39 R CB -0.132 30.188 30.300 0.032 0.000 1.073 39 R HN 0.643 nan 8.270 nan 0.000 0.464 40 I N -1.651 118.949 120.570 0.051 0.000 3.279 40 I HA 0.614 4.785 4.170 0.000 0.000 0.315 40 I C -1.062 175.100 176.117 0.075 0.000 1.225 40 I CA -0.897 60.431 61.300 0.046 0.000 0.947 40 I CB 2.577 40.634 38.000 0.096 0.000 1.293 40 I HN 0.401 nan 8.210 nan 0.000 0.468 41 S N 2.008 117.756 115.700 0.081 0.000 2.513 41 S HA 0.697 5.167 4.470 0.000 0.000 0.299 41 S C -1.124 173.542 174.600 0.109 0.000 1.087 41 S CA -0.486 57.809 58.200 0.158 0.000 1.012 41 S CB 1.792 65.079 63.200 0.144 0.000 1.044 41 S HN 0.543 nan 8.310 nan 0.000 0.485 42 L N 4.473 125.744 121.223 0.079 0.000 2.280 42 L HA 0.590 4.930 4.340 0.000 0.000 0.287 42 L C -0.567 176.338 176.870 0.059 0.000 1.023 42 L CA 0.064 54.852 54.840 -0.086 0.000 0.819 42 L CB 0.484 42.204 42.059 -0.564 0.000 1.212 42 L HN 0.602 nan 8.230 nan 0.000 0.420 43 R N 2.791 123.376 120.500 0.141 0.000 2.670 43 R HA 0.495 4.835 4.340 0.000 0.000 0.289 43 R C -0.585 175.727 176.300 0.021 0.000 0.965 43 R CA -0.767 55.402 56.100 0.116 0.000 0.899 43 R CB 2.000 32.321 30.300 0.035 0.000 1.173 43 R HN 0.679 nan 8.270 nan 0.000 0.456 44 S N 2.467 118.011 115.700 -0.260 0.000 2.549 44 S HA 0.114 4.584 4.470 0.000 0.000 0.279 44 S C 1.258 175.547 174.600 -0.518 0.000 1.321 44 S CA -0.562 57.070 58.200 -0.946 0.000 1.054 44 S CB 0.460 63.151 63.200 -0.849 0.000 0.899 44 S HN 0.601 nan 8.310 nan 0.000 0.497 45 L N 4.701 125.607 121.223 -0.529 0.000 2.478 45 L HA 0.052 4.392 4.340 0.000 0.000 0.223 45 L C 1.986 178.693 176.870 -0.272 0.000 1.140 45 L CA 0.488 55.150 54.840 -0.297 0.000 0.842 45 L CB -0.408 41.515 42.059 -0.227 0.000 0.953 45 L HN 0.721 nan 8.230 nan 0.000 0.452 46 L N -0.390 120.620 121.223 -0.355 0.000 2.145 46 L HA -0.098 4.242 4.340 0.000 0.000 0.201 46 L C 2.606 179.305 176.870 -0.284 0.000 1.075 46 L CA 1.495 56.162 54.840 -0.288 0.000 0.773 46 L CB -0.008 41.863 42.059 -0.314 0.000 0.936 46 L HN 0.304 nan 8.230 nan 0.000 0.451 47 T N -3.627 110.734 114.554 -0.321 0.000 3.051 47 T HA 0.245 4.596 4.350 0.000 0.000 0.255 47 T C 1.304 175.879 174.700 -0.209 0.000 1.085 47 T CA 0.531 62.438 62.100 -0.321 0.000 1.109 47 T CB 0.349 69.032 68.868 -0.308 0.000 0.921 47 T HN 0.579 nan 8.240 nan 0.000 0.488 48 A N 0.411 123.122 122.820 -0.181 0.000 3.153 48 A HA -0.215 4.105 4.320 0.000 0.000 0.265 48 A C 0.377 177.925 177.584 -0.060 0.000 1.212 48 A CA 1.217 53.191 52.037 -0.105 0.000 1.018 48 A CB -2.477 16.479 19.000 -0.073 0.000 1.130 48 A HN 0.745 nan 8.150 nan 0.000 0.873 49 Q N 0.513 120.278 119.800 -0.058 0.000 2.288 49 Q HA 0.449 4.789 4.340 0.000 0.000 0.254 49 Q C -2.283 173.733 176.000 0.026 0.000 0.932 49 Q CA -1.635 54.164 55.803 -0.007 0.000 0.902 49 Q CB 1.045 29.800 28.738 0.027 0.000 1.203 49 Q HN 0.532 nan 8.270 nan 0.000 0.415 50 P HA 0.057 nan 4.420 nan 0.000 0.279 50 P C -0.536 176.834 177.300 0.116 0.000 1.239 50 P CA -0.257 62.891 63.100 0.080 0.000 0.789 50 P CB 0.877 32.621 31.700 0.073 0.000 0.933 51 V N 4.131 124.126 119.914 0.135 0.000 2.572 51 V HA 0.076 4.196 4.120 0.000 0.000 0.291 51 V C 1.010 177.320 176.094 0.360 0.000 1.039 51 V CA 0.371 62.750 62.300 0.132 0.000 1.055 51 V CB -0.254 31.439 31.823 -0.216 0.000 0.969 51 V HN 0.500 nan 8.190 nan 0.000 0.482 52 K N 3.399 123.975 120.400 0.294 0.000 2.166 52 K HA 0.501 4.821 4.320 0.000 0.000 0.245 52 K C -0.350 176.421 176.600 0.285 0.000 0.967 52 K CA -0.761 55.663 56.287 0.228 0.000 0.863 52 K CB 1.541 34.103 32.500 0.103 0.000 1.107 52 K HN 0.883 nan 8.250 nan 0.000 0.436 53 N N -0.875 117.844 118.700 0.032 0.000 2.432 53 N HA 0.147 4.887 4.740 0.000 0.000 0.292 53 N C -0.423 175.111 175.510 0.041 0.000 1.193 53 N CA -0.719 52.348 53.050 0.028 0.000 0.878 53 N CB 0.983 39.278 38.487 -0.320 0.000 1.252 53 N HN 0.479 nan 8.380 nan 0.000 0.520 54 D N -1.752 118.680 120.400 0.053 0.000 2.349 54 D HA -0.049 4.592 4.640 0.000 0.000 0.214 54 D C 0.608 176.892 176.300 -0.026 0.000 1.063 54 D CA 0.289 54.297 54.000 0.014 0.000 0.847 54 D CB -0.277 40.531 40.800 0.013 0.000 0.933 54 D HN 0.718 nan 8.370 nan 0.000 0.513 55 H N -0.375 118.609 119.070 -0.144 0.000 2.495 55 H HA 0.045 4.601 4.556 0.000 0.000 0.287 55 H C -0.430 174.585 175.328 -0.521 0.000 1.033 55 H CA 1.004 56.851 56.048 -0.334 0.000 1.307 55 H CB 0.135 29.639 29.762 -0.431 0.000 1.401 55 H HN 0.038 nan 8.280 nan 0.000 0.555 56 Y N -0.399 119.834 120.300 -0.112 0.000 2.562 56 Y HA 0.190 4.740 4.550 0.000 0.000 0.343 56 Y C -0.049 175.769 175.900 -0.138 0.000 1.025 56 Y CA -1.511 56.495 58.100 -0.157 0.000 1.082 56 Y CB 0.793 39.165 38.460 -0.145 0.000 1.264 56 Y HN 0.042 nan 8.280 nan 0.000 0.478 57 D N 0.129 120.549 120.400 0.034 0.000 2.488 57 D HA -0.052 4.588 4.640 0.000 0.000 0.238 57 D C 1.182 177.447 176.300 -0.059 0.000 1.138 57 D CA 0.836 54.815 54.000 -0.034 0.000 0.873 57 D CB 1.091 41.885 40.800 -0.011 0.000 1.183 57 D HN 0.565 nan 8.370 nan 0.000 0.458 58 S N 3.207 118.802 115.700 -0.175 0.000 2.440 58 S HA -0.244 4.226 4.470 0.000 0.000 0.238 58 S C 1.244 175.724 174.600 -0.200 0.000 1.010 58 S CA 0.911 58.975 58.200 -0.227 0.000 0.972 58 S CB -0.398 62.586 63.200 -0.360 0.000 0.774 58 S HN 0.662 nan 8.310 nan 0.000 0.501 59 H N 0.836 119.926 119.070 0.033 0.000 2.551 59 H HA 0.379 4.935 4.556 0.000 0.000 0.271 59 H C 0.257 175.627 175.328 0.070 0.000 0.984 59 H CA -0.255 55.823 56.048 0.049 0.000 1.164 59 H CB -0.350 29.435 29.762 0.040 0.000 1.437 59 H HN 0.420 nan 8.280 nan 0.000 0.550 60 N N 1.190 119.955 118.700 0.108 0.000 2.438 60 N HA -0.065 4.675 4.740 0.000 0.000 0.282 60 N C 1.049 176.568 175.510 0.015 0.000 1.037 60 N CA -0.400 52.663 53.050 0.021 0.000 0.942 60 N CB 1.106 39.554 38.487 -0.066 0.000 1.136 60 N HN 0.150 nan 8.380 nan 0.000 0.481 61 Y N 2.858 123.159 120.300 0.002 0.000 2.333 61 Y HA 0.014 4.564 4.550 0.000 0.000 0.290 61 Y C 1.615 177.369 175.900 -0.243 0.000 1.144 61 Y CA 0.807 58.938 58.100 0.053 0.000 1.228 61 Y CB -0.381 38.111 38.460 0.053 0.000 0.985 61 Y HN 0.469 nan 8.280 nan 0.000 0.542 62 L N 1.132 121.875 121.223 -0.800 0.000 2.450 62 L HA -0.165 4.175 4.340 0.000 0.000 0.224 62 L C 2.455 178.980 176.870 -0.575 0.000 1.149 62 L CA 1.378 55.595 54.840 -1.039 0.000 0.816 62 L CB -0.716 40.332 42.059 -1.685 0.000 0.932 62 L HN 0.548 nan 8.230 nan 0.000 0.449 63 S N -1.886 113.666 115.700 -0.247 0.000 2.515 63 S HA -0.103 4.367 4.470 0.000 0.000 0.231 63 S C 1.683 176.234 174.600 -0.082 0.000 0.987 63 S CA 0.988 59.153 58.200 -0.057 0.000 0.936 63 S CB -0.502 62.706 63.200 0.013 0.000 0.766 63 S HN 0.557 nan 8.310 nan 0.000 0.528 64 T N -1.912 112.653 114.554 0.018 0.000 3.054 64 T HA 0.279 4.629 4.350 0.000 0.000 0.255 64 T C 0.274 175.073 174.700 0.166 0.000 1.035 64 T CA -0.500 61.679 62.100 0.131 0.000 0.941 64 T CB -0.463 68.569 68.868 0.273 0.000 1.026 64 T HN 0.566 nan 8.240 nan 0.000 0.533 65 H N -0.327 118.615 119.070 -0.213 0.000 2.472 65 H HA 0.484 5.040 4.556 0.000 0.000 0.335 65 H C -1.242 173.825 175.328 -0.436 0.000 1.136 65 H CA -1.033 54.914 56.048 -0.168 0.000 1.264 65 H CB 0.994 30.703 29.762 -0.087 0.000 1.486 65 H HN 0.303 nan 8.280 nan 0.000 0.517 66 W N 0.716 122.120 121.300 0.172 0.000 3.107 66 W HA 0.275 4.935 4.660 0.000 0.000 0.331 66 W C -0.741 175.860 176.519 0.136 0.000 1.204 66 W CA -0.733 56.706 57.345 0.157 0.000 1.184 66 W CB 1.350 30.896 29.460 0.143 0.000 1.421 66 W HN 0.479 nan 8.180 nan 0.000 0.544 67 E N 1.919 122.356 120.200 0.395 0.000 2.175 67 E HA 0.403 4.754 4.350 0.000 0.000 0.278 67 E C -1.218 175.524 176.600 0.236 0.000 0.969 67 E CA -1.189 55.358 56.400 0.245 0.000 0.796 67 E CB 1.911 31.718 29.700 0.179 0.000 1.104 67 E HN 0.213 nan 8.360 nan 0.000 0.395 68 L N 5.238 126.557 121.223 0.160 0.000 2.260 68 L HA 0.353 4.693 4.340 0.000 0.000 0.289 68 L C -1.020 175.864 176.870 0.022 0.000 1.057 68 L CA -0.317 54.572 54.840 0.083 0.000 0.811 68 L CB 0.276 42.376 42.059 0.069 0.000 1.184 68 L HN 0.436 nan 8.230 nan 0.000 0.429 69 I N 0.925 121.482 120.570 -0.023 0.000 2.569 69 I HA 0.603 4.773 4.170 0.000 0.000 0.296 69 I C -0.853 175.247 176.117 -0.029 0.000 1.028 69 I CA -0.584 60.713 61.300 -0.005 0.000 1.082 69 I CB 1.664 39.683 38.000 0.032 0.000 1.264 69 I HN 0.310 nan 8.210 nan 0.000 0.429 70 D N 4.114 124.510 120.400 -0.006 0.000 2.304 70 D HA 0.147 4.787 4.640 0.000 0.000 0.250 70 D C -1.043 175.291 176.300 0.057 0.000 1.107 70 D CA 0.336 54.339 54.000 0.005 0.000 0.885 70 D CB 0.808 41.605 40.800 -0.005 0.000 1.192 70 D HN 0.574 nan 8.370 nan 0.000 0.436 71 Y N 2.350 122.620 120.300 -0.050 0.000 2.336 71 Y HA 0.106 4.656 4.550 0.000 0.000 0.335 71 Y C 0.908 176.806 175.900 -0.003 0.000 1.046 71 Y CA -0.168 57.919 58.100 -0.021 0.000 1.198 71 Y CB 0.866 39.316 38.460 -0.017 0.000 1.182 71 Y HN 0.118 nan 8.280 nan 0.000 0.502 72 K N 3.995 124.022 120.400 -0.623 0.000 2.367 72 K HA 0.226 4.546 4.320 0.000 0.000 0.194 72 K C 0.746 177.017 176.600 -0.549 0.000 1.027 72 K CA 0.411 56.431 56.287 -0.445 0.000 1.075 72 K CB 0.061 32.401 32.500 -0.267 0.000 0.845 72 K HN 0.807 nan 8.250 nan 0.000 0.529 73 G N 1.528 109.668 108.800 -1.100 0.000 2.594 73 G HA2 0.074 4.034 3.960 0.000 0.000 0.243 73 G HA3 0.074 4.034 3.960 0.000 0.000 0.243 73 G C 0.401 175.189 174.900 -0.188 0.000 1.229 73 G CA -0.309 44.462 45.100 -0.549 0.000 0.843 73 G HN -0.050 nan 8.290 nan 0.000 0.578 74 K N 0.456 120.786 120.400 -0.117 0.000 2.414 74 K HA 0.047 4.367 4.320 0.000 0.000 0.204 74 K C 1.622 178.156 176.600 -0.110 0.000 1.026 74 K CA -0.019 56.224 56.287 -0.072 0.000 1.108 74 K CB 0.898 33.356 32.500 -0.070 0.000 0.855 74 K HN 0.786 nan 8.250 nan 0.000 0.517 75 E N -0.283 119.775 120.200 -0.238 0.000 2.482 75 E HA -0.112 4.238 4.350 0.000 0.000 0.196 75 E C -0.050 176.257 176.600 -0.488 0.000 1.047 75 E CA 0.645 56.797 56.400 -0.414 0.000 0.869 75 E CB -0.077 29.271 29.700 -0.587 0.000 0.836 75 E HN 0.255 nan 8.360 nan 0.000 0.520 76 Y N 0.890 121.209 120.300 0.032 0.000 2.720 76 Y HA 0.300 4.850 4.550 0.000 0.000 0.268 76 Y C 1.381 177.285 175.900 0.006 0.000 1.142 76 Y CA -0.657 57.442 58.100 -0.002 0.000 1.193 76 Y CB 0.612 39.058 38.460 -0.024 0.000 1.176 76 Y HN -0.086 nan 8.280 nan 0.000 0.542 77 E N 0.970 121.222 120.200 0.087 0.000 2.208 77 E HA -0.169 4.181 4.350 0.000 0.000 0.193 77 E C 1.933 178.568 176.600 0.058 0.000 0.988 77 E CA 0.841 57.281 56.400 0.067 0.000 0.828 77 E CB 0.095 29.814 29.700 0.031 0.000 0.763 77 E HN 0.679 nan 8.360 nan 0.000 0.478 78 K N 0.783 121.213 120.400 0.050 0.000 2.097 78 K HA -0.097 4.223 4.320 0.000 0.000 0.206 78 K C 1.662 178.293 176.600 0.051 0.000 1.049 78 K CA 1.258 57.570 56.287 0.042 0.000 0.933 78 K CB -0.186 32.333 32.500 0.031 0.000 0.717 78 K HN 0.091 nan 8.250 nan 0.000 0.442 79 L N 0.646 121.907 121.223 0.062 0.000 2.818 79 L HA 0.306 4.647 4.340 0.000 0.000 0.243 79 L C 2.167 179.073 176.870 0.060 0.000 1.185 79 L CA -0.371 54.504 54.840 0.058 0.000 0.988 79 L CB 0.080 42.168 42.059 0.048 0.000 1.292 79 L HN 0.176 nan 8.230 nan 0.000 0.519 80 R N 0.895 121.435 120.500 0.067 0.000 2.152 80 R HA -0.205 4.135 4.340 0.000 0.000 0.232 80 R C 0.551 176.889 176.300 0.063 0.000 1.117 80 R CA 1.235 57.375 56.100 0.066 0.000 0.981 80 R CB 0.017 30.361 30.300 0.074 0.000 0.870 80 R HN 0.244 nan 8.270 nan 0.000 0.451 81 D N -1.323 119.114 120.400 0.062 0.000 2.751 81 D HA -0.171 4.469 4.640 0.000 0.000 0.233 81 D C 0.487 176.826 176.300 0.064 0.000 1.149 81 D CA 1.388 55.426 54.000 0.064 0.000 0.682 81 D CB -1.417 39.426 40.800 0.072 0.000 1.068 81 D HN 0.630 nan 8.370 nan 0.000 0.429 82 G N -2.135 106.701 108.800 0.059 0.000 2.166 82 G HA2 -0.181 3.779 3.960 0.000 0.000 0.260 82 G HA3 -0.181 3.779 3.960 0.000 0.000 0.260 82 G C 0.803 175.744 174.900 0.069 0.000 0.986 82 G CA 0.811 45.947 45.100 0.059 0.000 0.683 82 G HN 1.050 nan 8.290 nan 0.000 0.527 83 G N -1.467 107.378 108.800 0.073 0.000 2.525 83 G HA2 0.605 4.565 3.960 0.000 0.000 0.287 83 G HA3 0.605 4.565 3.960 0.000 0.000 0.287 83 G C -0.194 174.747 174.900 0.070 0.000 1.350 83 G CA 0.424 45.574 45.100 0.084 0.000 1.039 83 G HN 0.599 nan 8.290 nan 0.000 0.513 84 T N 1.019 115.611 114.554 0.062 0.000 2.770 84 T HA 0.425 4.775 4.350 0.000 0.000 0.283 84 T C 0.138 174.850 174.700 0.020 0.000 0.988 84 T CA -0.211 61.912 62.100 0.037 0.000 0.957 84 T CB 0.977 69.857 68.868 0.019 0.000 0.930 84 T HN 0.256 nan 8.240 nan 0.000 0.443 85 L N 4.531 125.779 121.223 0.041 0.000 2.367 85 L HA 0.645 4.985 4.340 0.000 0.000 0.275 85 L C 0.452 177.331 176.870 0.016 0.000 1.129 85 L CA -0.443 54.425 54.840 0.046 0.000 0.839 85 L CB 0.364 42.521 42.059 0.164 0.000 1.133 85 L HN 0.463 nan 8.230 nan 0.000 0.453 86 V N 1.118 120.978 119.914 -0.089 0.000 3.181 86 V HA 0.632 4.752 4.120 0.000 0.000 0.307 86 V C -1.113 174.797 176.094 -0.306 0.000 1.310 86 V CA -0.836 61.348 62.300 -0.193 0.000 1.067 86 V CB 2.248 33.855 31.823 -0.361 0.000 1.081 86 V HN 0.798 nan 8.190 nan 0.000 0.453 87 Q N 0.199 119.778 119.800 -0.369 0.000 2.421 87 Q HA 0.655 4.995 4.340 0.000 0.000 0.280 87 Q C -2.134 173.574 176.000 -0.486 0.000 1.085 87 Q CA -0.440 55.171 55.803 -0.321 0.000 0.807 87 Q CB 3.096 31.789 28.738 -0.074 0.000 1.405 87 Q HN 0.721 nan 8.270 nan 0.000 0.419 88 F N 1.458 121.425 119.950 0.028 0.000 2.332 88 F HA 0.390 4.917 4.527 0.000 0.000 0.368 88 F C 0.213 176.176 175.800 0.271 0.000 1.110 88 F CA -0.640 57.338 58.000 -0.036 0.000 1.087 88 F CB 1.044 39.679 39.000 -0.609 0.000 1.235 88 F HN 0.144 nan 8.300 nan 0.000 0.470 89 K N 2.915 123.603 120.400 0.480 0.000 2.138 89 K HA 0.614 4.934 4.320 0.000 0.000 0.263 89 K C -0.715 176.162 176.600 0.463 0.000 0.965 89 K CA -0.594 55.949 56.287 0.428 0.000 0.868 89 K CB 1.450 34.084 32.500 0.224 0.000 1.083 89 K HN 0.415 nan 8.250 nan 0.000 0.443 90 V N 3.766 123.856 119.914 0.294 0.000 2.715 90 V HA 0.008 4.128 4.120 0.000 0.000 0.299 90 V C 0.181 176.312 176.094 0.062 0.000 1.054 90 V CA -0.580 61.756 62.300 0.060 0.000 1.077 90 V CB 1.318 33.094 31.823 -0.079 0.000 0.972 90 V HN 0.528 nan 8.190 nan 0.000 0.484 91 V N 4.827 124.797 119.914 0.093 0.000 2.529 91 V HA 0.389 4.510 4.120 0.000 0.000 0.292 91 V C 1.393 177.560 176.094 0.122 0.000 1.028 91 V CA 1.254 63.623 62.300 0.116 0.000 1.074 91 V CB 0.145 32.020 31.823 0.088 0.000 0.958 91 V HN 1.305 nan 8.190 nan 0.000 0.481 92 G N 3.515 112.355 108.800 0.066 0.000 2.162 92 G HA2 0.007 3.967 3.960 0.000 0.000 0.260 92 G HA3 0.007 3.967 3.960 0.000 0.000 0.260 92 G C 0.170 175.030 174.900 -0.067 0.000 0.976 92 G CA 0.330 45.454 45.100 0.039 0.000 0.655 92 G HN 1.732 nan 8.290 nan 0.000 0.533 93 A N -1.229 121.506 122.820 -0.142 0.000 2.572 93 A HA 0.966 5.286 4.320 0.000 0.000 0.295 93 A C 0.297 177.822 177.584 -0.098 0.000 1.072 93 A CA 0.296 52.206 52.037 -0.212 0.000 0.691 93 A CB 1.021 19.666 19.000 -0.591 0.000 1.291 93 A HN 1.883 nan 8.150 nan 0.000 0.404 94 A N 1.637 124.421 122.820 -0.059 0.000 2.916 94 A HA 0.469 4.789 4.320 0.000 0.000 0.254 94 A C 0.158 177.746 177.584 0.006 0.000 1.544 94 A CA 0.133 52.166 52.037 -0.007 0.000 1.224 94 A CB -0.639 18.363 19.000 0.004 0.000 1.012 94 A HN 0.416 nan 8.150 nan 0.000 0.636 95 K N -0.618 119.784 120.400 0.002 0.000 2.259 95 K HA 0.642 4.962 4.320 0.000 0.000 0.249 95 K C -1.101 175.593 176.600 0.157 0.000 0.942 95 K CA -0.378 55.938 56.287 0.049 0.000 0.816 95 K CB 1.708 34.210 32.500 0.004 0.000 1.155 95 K HN 0.263 nan 8.250 nan 0.000 0.428 96 c N 1.446 120.163 118.600 0.195 0.000 2.797 96 c HA 0.405 4.975 4.570 0.000 0.000 0.306 96 c C -0.200 174.072 174.090 0.303 0.000 1.207 96 c CA -1.144 55.362 56.329 0.296 0.000 1.507 96 c CB 0.735 43.359 42.510 0.190 0.000 2.028 96 c HN 0.888 nan 8.230 nan 0.000 0.475 97 F N 2.700 122.756 119.950 0.178 0.000 2.629 97 F HA 0.404 4.932 4.527 0.000 0.000 0.377 97 F C 0.345 176.173 175.800 0.047 0.000 1.101 97 F CA 1.056 59.012 58.000 -0.074 0.000 1.301 97 F CB 0.258 38.849 39.000 -0.683 0.000 1.062 97 F HN 0.830 nan 8.300 nan 0.000 0.583 98 A N 5.157 127.286 122.820 -1.152 0.000 2.608 98 A HA 0.521 4.842 4.320 0.000 0.000 0.292 98 A C -1.449 175.623 177.584 -0.854 0.000 1.066 98 A CA -0.809 50.808 52.037 -0.700 0.000 0.676 98 A CB 0.201 19.104 19.000 -0.161 0.000 1.277 98 A HN 0.624 nan 8.150 nan 0.000 0.413 99 F N 1.195 120.961 119.950 -0.308 0.000 2.733 99 F HA 0.505 5.032 4.527 0.000 0.000 0.344 99 F C -0.009 175.706 175.800 -0.143 0.000 1.179 99 F CA 0.477 58.373 58.000 -0.173 0.000 1.316 99 F CB -0.212 38.785 39.000 -0.005 0.000 1.577 99 F HN 0.288 nan 8.300 nan 0.000 0.591 100 L N -0.931 120.222 121.223 -0.117 0.000 2.424 100 L HA 0.668 5.008 4.340 0.000 0.000 0.258 100 L C 0.891 177.701 176.870 -0.100 0.000 0.995 100 L CA -0.856 53.913 54.840 -0.119 0.000 0.821 100 L CB 1.783 43.718 42.059 -0.206 0.000 1.383 100 L HN 0.418 nan 8.230 nan 0.000 0.410 101 G N 1.674 110.433 108.800 -0.069 0.000 2.685 101 G HA2 -0.319 3.641 3.960 0.000 0.000 0.329 101 G HA3 -0.319 3.641 3.960 0.000 0.000 0.329 101 G C 0.448 175.328 174.900 -0.034 0.000 1.271 101 G CA 0.476 45.549 45.100 -0.046 0.000 1.003 101 G HN 0.590 nan 8.290 nan 0.000 0.549 102 K N 2.257 122.640 120.400 -0.027 0.000 2.446 102 K HA 0.398 4.718 4.320 0.000 0.000 0.203 102 K C 1.500 178.095 176.600 -0.008 0.000 1.027 102 K CA 1.113 57.393 56.287 -0.011 0.000 1.166 102 K CB 0.287 32.786 32.500 -0.001 0.000 0.869 102 K HN 1.891 nan 8.250 nan 0.000 0.504 103 G N 0.993 109.756 108.800 -0.062 0.000 2.260 103 G HA2 -0.216 3.744 3.960 0.000 0.000 0.179 103 G HA3 -0.216 3.744 3.960 0.000 0.000 0.179 103 G C 0.209 175.042 174.900 -0.112 0.000 1.002 103 G CA 0.170 45.207 45.100 -0.104 0.000 0.677 103 G HN 0.382 nan 8.290 nan 0.000 0.486 104 T N -2.487 112.043 114.554 -0.041 0.000 2.843 104 T HA 0.803 5.153 4.350 0.000 0.000 0.302 104 T C -0.738 173.953 174.700 -0.014 0.000 1.232 104 T CA 0.380 62.491 62.100 0.019 0.000 1.009 104 T CB 2.885 71.842 68.868 0.149 0.000 1.254 104 T HN 1.142 nan 8.240 nan 0.000 0.504 105 T N -0.425 114.135 114.554 0.009 0.000 2.731 105 T HA 0.374 4.725 4.350 0.000 0.000 0.300 105 T C -1.739 172.978 174.700 0.028 0.000 1.283 105 T CA -0.572 61.527 62.100 -0.001 0.000 1.005 105 T CB 1.814 70.661 68.868 -0.036 0.000 1.420 105 T HN 0.903 nan 8.240 nan 0.000 0.503 106 D N 0.728 121.140 120.400 0.021 0.000 2.493 106 D HA 0.011 4.651 4.640 0.000 0.000 0.240 106 D C 1.349 177.673 176.300 0.041 0.000 1.142 106 D CA 0.050 54.068 54.000 0.029 0.000 0.872 106 D CB 0.765 41.578 40.800 0.023 0.000 1.173 106 D HN 0.617 nan 8.370 nan 0.000 0.467 107 c N 3.912 122.541 118.600 0.049 0.000 2.419 107 c HA -0.110 4.460 4.570 0.000 0.000 0.283 107 c C 2.221 176.339 174.090 0.046 0.000 1.373 107 c CA 0.326 56.689 56.329 0.056 0.000 1.781 107 c CB -0.558 41.994 42.510 0.069 0.000 1.886 107 c HN 0.621 nan 8.230 nan 0.000 0.520 108 K N 0.856 121.284 120.400 0.047 0.000 2.362 108 K HA -0.056 4.264 4.320 0.000 0.000 0.200 108 K C 0.767 177.392 176.600 0.041 0.000 1.046 108 K CA 0.655 56.972 56.287 0.051 0.000 0.952 108 K CB -0.334 32.193 32.500 0.045 0.000 0.753 108 K HN 0.358 nan 8.250 nan 0.000 0.466 109 D N 0.529 120.950 120.400 0.036 0.000 2.608 109 D HA -0.022 4.618 4.640 0.000 0.000 0.224 109 D C 0.631 176.927 176.300 -0.007 0.000 1.123 109 D CA 0.078 54.105 54.000 0.044 0.000 1.030 109 D CB 0.114 40.965 40.800 0.086 0.000 1.093 109 D HN 0.247 nan 8.370 nan 0.000 0.497 110 T N -0.683 113.846 114.554 -0.041 0.000 2.803 110 T HA -0.219 4.131 4.350 0.000 0.000 0.269 110 T C 1.332 175.870 174.700 -0.269 0.000 1.052 110 T CA 0.967 62.967 62.100 -0.167 0.000 1.136 110 T CB -0.046 68.756 68.868 -0.109 0.000 0.864 110 T HN 0.082 nan 8.240 nan 0.000 0.467 111 D N 0.792 121.083 120.400 -0.182 0.000 2.221 111 D HA -0.091 4.550 4.640 0.000 0.000 0.204 111 D C 1.855 177.793 176.300 -0.604 0.000 0.982 111 D CA 1.086 54.860 54.000 -0.377 0.000 0.857 111 D CB -0.252 40.333 40.800 -0.358 0.000 0.934 111 D HN 0.619 nan 8.370 nan 0.000 0.475 112 H N -1.711 117.227 119.070 -0.220 0.000 2.705 112 H HA 0.179 4.735 4.556 0.000 0.000 0.269 112 H C 1.515 176.722 175.328 -0.202 0.000 0.998 112 H CA 1.110 57.046 56.048 -0.187 0.000 1.193 112 H CB 0.730 30.445 29.762 -0.078 0.000 1.485 112 H HN 0.216 nan 8.280 nan 0.000 0.521 113 T N -2.307 112.141 114.554 -0.177 0.000 2.975 113 T HA 0.178 4.528 4.350 0.000 0.000 0.257 113 T C 0.692 175.237 174.700 -0.259 0.000 1.003 113 T CA -0.074 61.985 62.100 -0.069 0.000 0.932 113 T CB -0.137 68.731 68.868 -0.000 0.000 1.087 113 T HN -0.167 nan 8.240 nan 0.000 0.512 114 V N 2.828 122.365 119.914 -0.628 0.000 2.406 114 V HA 0.524 4.645 4.120 0.000 0.000 0.272 114 V C -0.635 174.930 176.094 -0.882 0.000 1.043 114 V CA -0.665 61.223 62.300 -0.686 0.000 0.915 114 V CB -0.061 31.216 31.823 -0.912 0.000 0.988 114 V HN 0.321 nan 8.190 nan 0.000 0.466 115 F N 2.857 122.648 119.950 -0.264 0.000 2.631 115 F HA 0.585 5.112 4.527 0.000 0.000 0.350 115 F C 0.346 176.054 175.800 -0.153 0.000 1.080 115 F CA -0.940 56.965 58.000 -0.159 0.000 1.026 115 F CB 1.545 40.533 39.000 -0.020 0.000 1.347 115 F HN 0.406 nan 8.300 nan 0.000 0.501 116 N N 1.177 119.951 118.700 0.123 0.000 2.504 116 N HA 0.344 5.084 4.740 0.000 0.000 0.280 116 N C -1.776 173.790 175.510 0.093 0.000 1.052 116 N CA -0.335 52.751 53.050 0.060 0.000 0.887 116 N CB 0.758 39.267 38.487 0.037 0.000 1.323 116 N HN 0.495 nan 8.380 nan 0.000 0.509 117 L N 3.621 124.881 121.223 0.061 0.000 2.313 117 L HA 0.424 4.764 4.340 0.000 0.000 0.282 117 L C -0.066 176.922 176.870 0.195 0.000 1.092 117 L CA -0.438 54.459 54.840 0.095 0.000 0.831 117 L CB 0.591 42.600 42.059 -0.083 0.000 1.159 117 L HN 0.374 nan 8.230 nan 0.000 0.442 118 I N 5.851 126.589 120.570 0.280 0.000 2.354 118 I HA 0.348 4.518 4.170 0.000 0.000 0.286 118 I C -1.923 174.366 176.117 0.285 0.000 1.007 118 I CA -2.532 58.902 61.300 0.224 0.000 1.167 118 I CB 1.269 39.340 38.000 0.117 0.000 1.320 118 I HN 0.316 nan 8.210 nan 0.000 0.458 119 P HA 0.280 nan 4.420 nan 0.000 0.274 119 P C -0.287 176.959 177.300 -0.090 0.000 1.237 119 P CA 0.065 63.160 63.100 -0.009 0.000 0.793 119 P CB 1.290 33.044 31.700 0.090 0.000 0.977 120 T N -2.471 111.952 114.554 -0.219 0.000 2.838 120 T HA 0.304 4.655 4.350 0.000 0.000 0.292 120 T C 1.013 175.648 174.700 -0.108 0.000 1.113 120 T CA -0.713 61.318 62.100 -0.115 0.000 1.008 120 T CB 0.473 69.275 68.868 -0.109 0.000 1.259 120 T HN 0.375 nan 8.240 nan 0.000 0.520 121 N N -0.196 118.470 118.700 -0.056 0.000 2.521 121 N HA -0.027 4.713 4.740 0.000 0.000 0.188 121 N C 1.278 176.753 175.510 -0.059 0.000 1.146 121 N CA 1.095 54.117 53.050 -0.046 0.000 0.893 121 N CB -0.593 37.880 38.487 -0.023 0.000 0.975 121 N HN 0.854 nan 8.380 nan 0.000 0.451 122 T N -5.896 108.607 114.554 -0.085 0.000 2.985 122 T HA 0.432 4.782 4.350 0.000 0.000 0.254 122 T C 1.335 175.969 174.700 -0.111 0.000 1.021 122 T CA 0.462 62.514 62.100 -0.080 0.000 0.957 122 T CB 0.130 68.959 68.868 -0.064 0.000 1.047 122 T HN 0.304 nan 8.240 nan 0.000 0.511 123 G N 1.278 109.960 108.800 -0.198 0.000 2.213 123 G HA2 0.013 3.973 3.960 0.000 0.000 0.226 123 G HA3 0.013 3.973 3.960 0.000 0.000 0.226 123 G C 0.384 175.057 174.900 -0.378 0.000 0.992 123 G CA -0.120 44.831 45.100 -0.249 0.000 0.632 123 G HN 1.133 nan 8.290 nan 0.000 0.511 124 A N -0.358 122.285 122.820 -0.296 0.000 2.313 124 A HA 0.821 5.141 4.320 0.000 0.000 0.261 124 A C -0.346 176.963 177.584 -0.458 0.000 1.090 124 A CA 0.108 52.024 52.037 -0.201 0.000 0.807 124 A CB 0.466 19.413 19.000 -0.089 0.000 1.055 124 A HN 0.723 nan 8.150 nan 0.000 0.492 125 F N -0.885 119.122 119.950 0.095 0.000 2.577 125 F HA 0.572 5.099 4.527 0.000 0.000 0.318 125 F C -0.207 175.692 175.800 0.165 0.000 1.065 125 F CA -0.573 57.495 58.000 0.113 0.000 0.929 125 F CB 1.830 40.904 39.000 0.122 0.000 1.237 125 F HN 0.303 nan 8.300 nan 0.000 0.468 126 L N 2.834 124.222 121.223 0.275 0.000 2.360 126 L HA 0.583 4.923 4.340 0.000 0.000 0.271 126 L C -0.638 176.367 176.870 0.225 0.000 1.057 126 L CA -0.298 54.661 54.840 0.198 0.000 0.803 126 L CB 1.403 43.425 42.059 -0.061 0.000 1.207 126 L HN 0.383 nan 8.230 nan 0.000 0.445 127 I N 2.620 123.289 120.570 0.165 0.000 2.478 127 I HA 0.380 4.550 4.170 0.000 0.000 0.287 127 I C -0.501 175.693 176.117 0.128 0.000 1.042 127 I CA -0.721 60.624 61.300 0.075 0.000 1.067 127 I CB 1.468 39.357 38.000 -0.185 0.000 1.233 127 I HN 0.473 nan 8.210 nan 0.000 0.431 128 K N 4.366 124.872 120.400 0.176 0.000 2.238 128 K HA 0.397 4.717 4.320 0.000 0.000 0.239 128 K C -1.021 175.730 176.600 0.252 0.000 0.987 128 K CA -0.932 55.474 56.287 0.198 0.000 0.857 128 K CB 1.846 34.423 32.500 0.129 0.000 1.154 128 K HN 0.591 nan 8.250 nan 0.000 0.439 129 D N 0.016 120.508 120.400 0.154 0.000 2.264 129 D HA 0.124 4.764 4.640 0.000 0.000 0.249 129 D C 0.440 176.558 176.300 -0.304 0.000 1.070 129 D CA -0.422 53.465 54.000 -0.189 0.000 0.912 129 D CB 1.709 42.371 40.800 -0.230 0.000 1.193 129 D HN 0.492 nan 8.370 nan 0.000 0.427 130 A N 2.163 124.650 122.820 -0.554 0.000 1.968 130 A HA -0.115 4.205 4.320 0.000 0.000 0.217 130 A C 2.009 179.295 177.584 -0.497 0.000 1.169 130 A CA 0.793 52.503 52.037 -0.546 0.000 0.638 130 A CB -0.597 17.851 19.000 -0.920 0.000 0.812 130 A HN 0.554 nan 8.150 nan 0.000 0.446 131 L N -0.652 120.214 121.223 -0.595 0.000 2.005 131 L HA 0.007 4.347 4.340 0.000 0.000 0.207 131 L C 2.022 178.746 176.870 -0.244 0.000 1.072 131 L CA 1.836 56.471 54.840 -0.341 0.000 0.744 131 L CB -0.218 41.614 42.059 -0.379 0.000 0.895 131 L HN 0.362 nan 8.230 nan 0.000 0.433 132 L N -1.390 119.623 121.223 -0.351 0.000 2.556 132 L HA 0.355 4.695 4.340 0.000 0.000 0.226 132 L C 1.449 178.200 176.870 -0.199 0.000 1.089 132 L CA 0.486 55.066 54.840 -0.434 0.000 0.864 132 L CB -0.288 41.146 42.059 -1.042 0.000 1.067 132 L HN 0.449 nan 8.230 nan 0.000 0.477 133 G N 0.222 108.973 108.800 -0.081 0.000 2.147 133 G HA2 -0.273 3.687 3.960 0.000 0.000 0.244 133 G HA3 -0.273 3.687 3.960 0.000 0.000 0.244 133 G C 0.071 175.150 174.900 0.298 0.000 1.005 133 G CA -0.249 44.906 45.100 0.092 0.000 0.713 133 G HN 0.067 nan 8.290 nan 0.000 0.515 134 F N -0.080 119.875 119.950 0.009 0.000 2.370 134 F HA 0.650 5.177 4.527 0.000 0.000 0.319 134 F C 1.254 177.090 175.800 0.061 0.000 1.129 134 F CA -1.922 56.096 58.000 0.030 0.000 1.109 134 F CB 0.855 39.848 39.000 -0.011 0.000 1.262 134 F HN 0.116 nan 8.300 nan 0.000 0.534 135 c N 2.854 121.609 118.600 0.259 0.000 2.376 135 c HA 0.557 5.127 4.570 0.000 0.000 0.335 135 c C 0.414 174.603 174.090 0.165 0.000 1.229 135 c CA -1.009 55.444 56.329 0.206 0.000 1.867 135 c CB 0.480 43.138 42.510 0.248 0.000 2.319 135 c HN 0.419 nan 8.230 nan 0.000 0.515 136 I N 3.491 124.158 120.570 0.161 0.000 2.371 136 I HA 0.363 4.533 4.170 0.000 0.000 0.290 136 I C 0.680 176.965 176.117 0.279 0.000 1.028 136 I CA 0.644 62.039 61.300 0.158 0.000 1.345 136 I CB 0.933 38.892 38.000 -0.068 0.000 1.407 136 I HN 0.831 nan 8.210 nan 0.000 0.501 137 T N 1.499 116.180 114.554 0.211 0.000 2.901 137 T HA 0.569 4.919 4.350 0.000 0.000 0.293 137 T C -0.553 174.231 174.700 0.141 0.000 1.084 137 T CA -0.876 61.248 62.100 0.040 0.000 1.008 137 T CB 2.022 70.680 68.868 -0.350 0.000 1.170 137 T HN 0.425 nan 8.240 nan 0.000 0.509 138 S N -0.349 115.283 115.700 -0.113 0.000 2.737 138 S HA 0.371 4.841 4.470 0.000 0.000 0.269 138 S C -0.797 173.648 174.600 -0.259 0.000 1.150 138 S CA -0.616 57.542 58.200 -0.069 0.000 1.077 138 S CB 0.351 63.513 63.200 -0.064 0.000 1.075 138 S HN 0.838 nan 8.310 nan 0.000 0.476 139 H N 2.103 121.124 119.070 -0.082 0.000 2.551 139 H HA 0.447 5.003 4.556 0.000 0.000 0.271 139 H C 0.055 175.330 175.328 -0.090 0.000 0.984 139 H CA 0.270 56.265 56.048 -0.087 0.000 1.164 139 H CB 0.541 30.272 29.762 -0.051 0.000 1.437 139 H HN 0.612 nan 8.280 nan 0.000 0.550 140 D N -1.838 118.564 120.400 0.005 0.000 2.764 140 D HA 0.069 4.709 4.640 0.000 0.000 0.293 140 D C -1.143 175.131 176.300 -0.044 0.000 1.287 140 D CA -0.798 53.175 54.000 -0.046 0.000 0.768 140 D CB 0.347 41.191 40.800 0.074 0.000 1.288 140 D HN -0.207 nan 8.370 nan 0.000 0.426 141 F N 1.924 121.887 119.950 0.022 0.000 2.623 141 F HA 0.065 4.592 4.527 0.000 0.000 0.386 141 F C 1.369 177.191 175.800 0.038 0.000 1.068 141 F CA 1.055 59.067 58.000 0.021 0.000 1.265 141 F CB 0.081 39.091 39.000 0.017 0.000 1.026 141 F HN 0.284 nan 8.300 nan 0.000 0.568 142 D N 0.854 121.389 120.400 0.225 0.000 2.792 142 D HA -0.282 4.358 4.640 0.000 0.000 0.231 142 D C -0.412 175.976 176.300 0.148 0.000 1.160 142 D CA 1.126 55.225 54.000 0.166 0.000 0.697 142 D CB -1.139 39.753 40.800 0.153 0.000 1.070 142 D HN 0.627 nan 8.370 nan 0.000 0.426 143 D N 0.042 120.527 120.400 0.141 0.000 2.256 143 D HA 0.521 5.161 4.640 0.000 0.000 0.240 143 D C -1.025 175.384 176.300 0.181 0.000 1.062 143 D CA -0.707 53.381 54.000 0.147 0.000 0.832 143 D CB 0.960 41.839 40.800 0.133 0.000 1.135 143 D HN 0.001 nan 8.370 nan 0.000 0.484 144 L N 4.106 125.465 121.223 0.226 0.000 2.596 144 L HA 0.432 4.772 4.340 0.000 0.000 0.265 144 L C -1.432 175.693 176.870 0.425 0.000 0.962 144 L CA -0.331 54.702 54.840 0.321 0.000 0.891 144 L CB 1.138 43.371 42.059 0.290 0.000 1.248 144 L HN 0.586 nan 8.230 nan 0.000 0.410 145 K N 3.438 124.052 120.400 0.357 0.000 2.495 145 K HA 0.735 5.055 4.320 0.000 0.000 0.268 145 K C -1.739 174.846 176.600 -0.024 0.000 1.008 145 K CA -1.092 55.307 56.287 0.187 0.000 0.882 145 K CB 2.492 35.055 32.500 0.105 0.000 1.443 145 K HN 0.347 nan 8.250 nan 0.000 0.447 146 L N 2.096 123.128 121.223 -0.319 0.000 2.295 146 L HA 0.300 4.640 4.340 0.000 0.000 0.281 146 L C -0.964 175.912 176.870 0.011 0.000 1.018 146 L CA 0.158 54.855 54.840 -0.239 0.000 0.841 146 L CB 0.783 42.494 42.059 -0.579 0.000 1.218 146 L HN 0.792 nan 8.230 nan 0.000 0.424 147 E N 4.786 124.986 120.200 0.000 0.000 2.299 147 E HA 0.665 5.015 4.350 0.000 0.000 0.265 147 E C -2.818 173.527 176.600 -0.425 0.000 0.911 147 E CA -2.697 53.600 56.400 -0.173 0.000 0.789 147 E CB 1.234 30.883 29.700 -0.085 0.000 1.246 147 E HN 0.244 nan 8.360 nan 0.000 0.427 148 P HA -0.025 nan 4.420 nan 0.000 0.265 148 P C -0.076 177.108 177.300 -0.193 0.000 1.193 148 P CA -0.246 62.373 63.100 -0.801 0.000 0.765 148 P CB 0.240 31.552 31.700 -0.646 0.000 0.823 149 c N 1.699 120.282 118.600 -0.028 0.000 3.144 149 c HA 0.751 5.321 4.570 0.000 0.000 0.253 149 c C 0.873 175.040 174.090 0.128 0.000 2.010 149 c CA -0.042 56.371 56.329 0.139 0.000 1.698 149 c CB -0.764 41.903 42.510 0.261 0.000 3.346 149 c HN 0.840 nan 8.230 nan 0.000 0.449 150 G N 1.107 109.947 108.800 0.067 0.000 2.593 150 G HA2 0.316 4.276 3.960 0.000 0.000 0.237 150 G HA3 0.316 4.276 3.960 0.000 0.000 0.237 150 G C 0.260 175.215 174.900 0.091 0.000 1.312 150 G CA -0.023 45.119 45.100 0.070 0.000 0.896 150 G HN 1.326 nan 8.290 nan 0.000 0.574 151 G N -0.937 107.912 108.800 0.081 0.000 2.666 151 G HA2 0.571 4.531 3.960 0.000 0.000 0.207 151 G HA3 0.571 4.531 3.960 0.000 0.000 0.207 151 G C 0.943 175.901 174.900 0.097 0.000 1.481 151 G CA 1.245 46.395 45.100 0.083 0.000 1.071 151 G HN 1.989 nan 8.290 nan 0.000 0.572 152 S N -0.962 114.789 115.700 0.084 0.000 2.573 152 S HA 0.011 4.481 4.470 0.000 0.000 0.297 152 S C 1.463 176.136 174.600 0.121 0.000 1.280 152 S CA 0.156 58.411 58.200 0.092 0.000 1.061 152 S CB 0.698 63.941 63.200 0.072 0.000 0.812 152 S HN 1.208 nan 8.310 nan 0.000 0.500 153 V N 2.761 122.764 119.914 0.148 0.000 3.649 153 V HA 0.261 4.382 4.120 0.000 0.000 0.275 153 V C 0.776 176.997 176.094 0.211 0.000 1.281 153 V CA -0.052 62.395 62.300 0.244 0.000 1.143 153 V CB -0.748 31.203 31.823 0.212 0.000 0.892 153 V HN 0.679 nan 8.190 nan 0.000 0.441 154 S N 1.966 117.742 115.700 0.127 0.000 2.575 154 S HA 0.396 4.866 4.470 0.000 0.000 0.295 154 S C 1.520 176.167 174.600 0.079 0.000 1.267 154 S CA 0.863 59.121 58.200 0.096 0.000 1.074 154 S CB 0.173 63.413 63.200 0.067 0.000 0.829 154 S HN 1.532 nan 8.310 nan 0.000 0.497 155 G N 3.193 112.036 108.800 0.073 0.000 2.189 155 G HA2 -0.285 3.676 3.960 0.000 0.000 0.267 155 G HA3 -0.285 3.676 3.960 0.000 0.000 0.267 155 G C 0.103 175.004 174.900 0.002 0.000 0.975 155 G CA 0.282 45.403 45.100 0.035 0.000 0.644 155 G HN 0.652 nan 8.290 nan 0.000 0.537 156 R N 0.464 120.975 120.500 0.019 0.000 2.532 156 R HA 0.606 4.946 4.340 0.000 0.000 0.272 156 R C 0.632 176.766 176.300 -0.277 0.000 1.032 156 R CA 0.236 56.231 56.100 -0.174 0.000 1.089 156 R CB 0.842 30.985 30.300 -0.262 0.000 1.098 156 R HN 0.328 nan 8.270 nan 0.000 0.526 157 T N -0.949 113.301 114.554 -0.507 0.000 2.895 157 T HA 0.633 4.983 4.350 0.000 0.000 0.283 157 T C -0.508 173.739 174.700 -0.754 0.000 1.014 157 T CA -0.610 61.258 62.100 -0.387 0.000 1.037 157 T CB 0.692 69.427 68.868 -0.221 0.000 1.006 157 T HN 0.275 nan 8.240 nan 0.000 0.468 158 F N 0.820 120.692 119.950 -0.131 0.000 2.578 158 F HA 0.562 5.089 4.527 0.000 0.000 0.311 158 F C 0.838 176.592 175.800 -0.075 0.000 1.094 158 F CA -0.989 56.896 58.000 -0.193 0.000 0.923 158 F CB 2.300 41.160 39.000 -0.233 0.000 1.230 158 F HN 0.891 nan 8.300 nan 0.000 0.450 159 S N 1.707 117.503 115.700 0.159 0.000 2.608 159 S HA 0.313 4.783 4.470 0.000 0.000 0.261 159 S C 0.999 175.681 174.600 0.137 0.000 1.314 159 S CA -0.655 57.626 58.200 0.134 0.000 0.992 159 S CB 0.575 63.866 63.200 0.151 0.000 0.935 159 S HN 0.702 nan 8.310 nan 0.000 0.564 160 L N 0.731 121.963 121.223 0.016 0.000 2.261 160 L HA -0.089 4.251 4.340 0.000 0.000 0.216 160 L C 2.919 179.672 176.870 -0.195 0.000 1.114 160 L CA 1.266 56.052 54.840 -0.090 0.000 0.777 160 L CB -1.070 40.913 42.059 -0.127 0.000 0.910 160 L HN 0.930 nan 8.230 nan 0.000 0.440 161 A N -0.702 122.010 122.820 -0.181 0.000 2.024 161 A HA -0.203 4.117 4.320 0.000 0.000 0.220 161 A C 1.783 179.084 177.584 -0.472 0.000 1.164 161 A CA 1.402 53.158 52.037 -0.468 0.000 0.643 161 A CB -0.614 17.866 19.000 -0.865 0.000 0.806 161 A HN 0.490 nan 8.150 nan 0.000 0.451 162 Y N -0.320 119.860 120.300 -0.200 0.000 2.462 162 Y HA 0.161 4.711 4.550 0.000 0.000 0.261 162 Y C 0.882 176.718 175.900 -0.106 0.000 1.146 162 Y CA -0.059 57.999 58.100 -0.071 0.000 1.283 162 Y CB 0.266 38.712 38.460 -0.025 0.000 1.090 162 Y HN 0.351 nan 8.280 nan 0.000 0.526 163 Q N -0.343 119.345 119.800 -0.186 0.000 2.230 163 Q HA 0.252 4.592 4.340 0.000 0.000 0.253 163 Q C -1.536 174.067 176.000 -0.661 0.000 0.919 163 Q CA -0.471 55.197 55.803 -0.225 0.000 0.908 163 Q CB 1.310 29.968 28.738 -0.133 0.000 1.245 163 Q HN 0.208 nan 8.270 nan 0.000 0.437 164 W N 0.057 121.362 121.300 0.008 0.000 2.819 164 W HA 0.578 5.238 4.660 0.000 0.000 0.337 164 W C -0.065 176.493 176.519 0.066 0.000 1.077 164 W CA -0.852 56.488 57.345 -0.008 0.000 1.226 164 W CB 1.777 31.207 29.460 -0.050 0.000 1.419 164 W HN 0.684 nan 8.180 nan 0.000 0.502 165 G N 2.295 111.217 108.800 0.204 0.000 2.368 165 G HA2 0.584 4.545 3.960 0.000 0.000 0.320 165 G HA3 0.584 4.545 3.960 0.000 0.000 0.320 165 G C -1.471 173.539 174.900 0.183 0.000 1.158 165 G CA -0.626 44.584 45.100 0.184 0.000 0.912 165 G HN 0.308 nan 8.290 nan 0.000 0.456 166 I N 2.902 123.598 120.570 0.209 0.000 2.282 166 I HA 0.333 4.503 4.170 0.000 0.000 0.290 166 I C 0.216 176.394 176.117 0.103 0.000 1.090 166 I CA -0.089 61.272 61.300 0.100 0.000 1.231 166 I CB 0.484 38.492 38.000 0.013 0.000 1.434 166 I HN 0.230 nan 8.210 nan 0.000 0.487 167 L N 6.757 128.027 121.223 0.078 0.000 2.271 167 L HA 0.675 5.016 4.340 0.000 0.000 0.265 167 L C -2.233 174.661 176.870 0.040 0.000 1.013 167 L CA -2.175 52.704 54.840 0.065 0.000 0.820 167 L CB 1.177 43.276 42.059 0.067 0.000 1.352 167 L HN 0.214 nan 8.230 nan 0.000 0.443 168 P HA 0.039 nan 4.420 nan 0.000 0.267 168 P C -2.523 174.756 177.300 -0.036 0.000 1.200 168 P CA -0.661 62.433 63.100 -0.010 0.000 0.772 168 P CB -0.254 31.440 31.700 -0.010 0.000 0.855 169 P HA 0.035 nan 4.420 nan 0.000 0.271 169 P C -0.442 176.780 177.300 -0.131 0.000 1.220 169 P CA -0.073 62.837 63.100 -0.317 0.000 0.768 169 P CB 0.222 31.414 31.700 -0.846 0.000 0.848 170 F N 3.837 123.765 119.950 -0.036 0.000 2.563 170 F HA 0.383 4.910 4.527 0.000 0.000 0.363 170 F C 0.820 176.691 175.800 0.119 0.000 1.123 170 F CA 2.001 60.040 58.000 0.066 0.000 1.307 170 F CB 0.027 39.094 39.000 0.111 0.000 1.115 170 F HN 0.785 nan 8.300 nan 0.000 0.592 171 G N 4.973 112.953 108.800 -1.368 0.000 2.293 171 G HA2 0.130 4.090 3.960 0.000 0.000 0.282 171 G HA3 0.130 4.090 3.960 0.000 0.000 0.282 171 G C -3.063 171.323 174.900 -0.856 0.000 1.299 171 G CA -0.630 43.678 45.100 -1.320 0.000 1.018 171 G HN 0.707 nan 8.290 nan 0.000 0.478 172 P HA 0.586 nan 4.420 nan 0.000 0.274 172 P C -0.298 176.819 177.300 -0.306 0.000 1.237 172 P CA 0.453 63.283 63.100 -0.450 0.000 0.793 172 P CB 1.506 32.976 31.700 -0.382 0.000 0.977 173 S N -0.831 114.755 115.700 -0.189 0.000 2.567 173 S HA 0.484 4.954 4.470 0.000 0.000 0.270 173 S C -1.250 173.301 174.600 -0.082 0.000 1.152 173 S CA -1.008 57.121 58.200 -0.119 0.000 0.835 173 S CB 1.942 65.077 63.200 -0.109 0.000 1.115 173 S HN 0.661 nan 8.310 nan 0.000 0.459 174 K N 1.537 121.905 120.400 -0.054 0.000 2.292 174 K HA 0.500 4.820 4.320 0.000 0.000 0.257 174 K C -0.593 175.989 176.600 -0.030 0.000 0.940 174 K CA -0.970 55.293 56.287 -0.039 0.000 0.811 174 K CB 0.802 33.286 32.500 -0.027 0.000 1.120 174 K HN 0.661 nan 8.250 nan 0.000 0.428 175 I N 5.134 125.688 120.570 -0.027 0.000 2.741 175 I HA -0.048 4.122 4.170 0.000 0.000 0.288 175 I C 0.522 176.630 176.117 -0.015 0.000 1.192 175 I CA 0.222 61.509 61.300 -0.021 0.000 1.426 175 I CB -0.204 37.785 38.000 -0.018 0.000 1.367 175 I HN 0.619 nan 8.210 nan 0.000 0.563 176 L N 7.590 128.806 121.223 -0.012 0.000 2.410 176 L HA 0.287 4.628 4.340 0.000 0.000 0.273 176 L C 0.142 177.008 176.870 -0.006 0.000 1.152 176 L CA 0.056 54.891 54.840 -0.008 0.000 0.855 176 L CB 0.344 42.400 42.059 -0.006 0.000 1.129 176 L HN 0.393 nan 8.230 nan 0.000 0.463 177 I N 4.328 124.895 120.570 -0.005 0.000 2.418 177 I HA 0.337 4.507 4.170 0.000 0.000 0.287 177 I C -1.306 174.809 176.117 -0.003 0.000 1.008 177 I CA -1.603 59.694 61.300 -0.004 0.000 1.104 177 I CB 1.585 39.582 38.000 -0.004 0.000 1.264 177 I HN 0.608 nan 8.210 nan 0.000 0.438 178 P HA 0.000 nan 4.420 nan 0.000 0.216 178 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 178 P CB 0.000 31.699 31.700 -0.001 0.000 0.726