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 3mch_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFRVGILTVS DKGFRGERQD TTHLAIREVL AGGPFEVAAY ELVPDEPPMI DATA SEQUENCE KKVLRLWADR EGLDLILTNG GTGLAPRDRT PEATRELLDR EVPGLAELMR DATA SEQUENCE LVGLRKTPMA ALSRGVAGVR GRTLILNLPG SPKGARESLE AVLPVLPHAL DATA SEQUENCE SLVTGKPWK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.960 176.300 -0.567 0.000 1.140 1 M CA 0.000 55.008 55.300 -0.487 0.000 0.988 1 M CB 0.000 32.461 32.600 -0.233 0.000 1.302 2 F N 3.070 122.937 119.950 -0.138 0.000 2.421 2 F HA 0.667 5.194 4.527 0.000 0.000 0.337 2 F C 0.695 176.506 175.800 0.019 0.000 1.105 2 F CA -0.418 57.548 58.000 -0.056 0.000 1.049 2 F CB 1.328 40.294 39.000 -0.057 0.000 1.139 2 F HN 0.399 nan 8.300 nan 0.000 0.479 3 R N 1.897 122.504 120.500 0.178 0.000 2.265 3 R HA 0.580 4.920 4.340 -0.000 0.000 0.314 3 R C -1.122 175.219 176.300 0.068 0.000 1.053 3 R CA -0.472 55.677 56.100 0.081 0.000 0.931 3 R CB 1.030 31.340 30.300 0.016 0.000 1.024 3 R HN 0.408 nan 8.270 nan 0.000 0.457 4 V N 1.900 121.832 119.914 0.030 0.000 2.628 4 V HA 0.604 4.724 4.120 -0.000 0.000 0.306 4 V C 0.480 176.471 176.094 -0.170 0.000 1.045 4 V CA -0.877 61.411 62.300 -0.020 0.000 0.905 4 V CB 2.057 33.899 31.823 0.031 0.000 0.997 4 V HN 0.927 nan 8.190 nan 0.000 0.436 5 G N 3.401 112.058 108.800 -0.240 0.000 2.470 5 G HA2 0.698 4.658 3.960 -0.000 0.000 0.320 5 G HA3 0.698 4.658 3.960 -0.000 0.000 0.320 5 G C -1.340 173.513 174.900 -0.079 0.000 1.245 5 G CA -0.439 44.318 45.100 -0.571 0.000 0.935 5 G HN 0.449 nan 8.290 nan 0.000 0.476 6 I N 2.046 122.654 120.570 0.064 0.000 2.355 6 I HA 0.325 4.494 4.170 -0.000 0.000 0.288 6 I C -0.497 175.860 176.117 0.401 0.000 0.999 6 I CA -0.925 60.541 61.300 0.277 0.000 1.163 6 I CB 1.692 39.883 38.000 0.318 0.000 1.316 6 I HN 0.285 nan 8.210 nan 0.000 0.454 7 L N 6.857 128.269 121.223 0.314 0.000 2.294 7 L HA 0.598 4.938 4.340 -0.000 0.000 0.283 7 L C -0.201 176.682 176.870 0.022 0.000 1.015 7 L CA 0.230 55.122 54.840 0.087 0.000 0.831 7 L CB 1.203 43.226 42.059 -0.060 0.000 1.217 7 L HN 0.562 nan 8.230 nan 0.000 0.420 8 T N 4.694 119.228 114.554 -0.034 0.000 2.771 8 T HA 0.470 4.820 4.350 -0.000 0.000 0.291 8 T C -0.315 174.375 174.700 -0.017 0.000 0.954 8 T CA -0.268 61.857 62.100 0.041 0.000 1.045 8 T CB 1.024 69.984 68.868 0.153 0.000 0.917 8 T HN 0.344 nan 8.240 nan 0.000 0.484 9 V N 3.773 123.681 119.914 -0.010 0.000 2.311 9 V HA 0.641 4.761 4.120 -0.000 0.000 0.275 9 V C 0.070 176.161 176.094 -0.006 0.000 1.022 9 V CA -0.495 61.779 62.300 -0.043 0.000 0.830 9 V CB 0.999 32.785 31.823 -0.061 0.000 1.012 9 V HN 0.905 nan 8.190 nan 0.000 0.452 10 S N 2.806 118.513 115.700 0.011 0.000 2.652 10 S HA 0.303 4.773 4.470 -0.000 0.000 0.273 10 S C 0.336 174.984 174.600 0.079 0.000 1.172 10 S CA -0.634 57.594 58.200 0.047 0.000 1.009 10 S CB 1.554 64.802 63.200 0.080 0.000 1.094 10 S HN 0.680 nan 8.310 nan 0.000 0.471 11 D N 3.738 124.171 120.400 0.055 0.000 2.104 11 D HA -0.085 4.555 4.640 -0.000 0.000 0.194 11 D C 1.618 177.996 176.300 0.129 0.000 0.994 11 D CA 1.427 55.481 54.000 0.089 0.000 0.830 11 D CB 0.159 40.989 40.800 0.050 0.000 0.959 11 D HN 0.642 nan 8.370 nan 0.000 0.452 12 K N 0.209 120.662 120.400 0.088 0.000 2.026 12 K HA -0.079 4.241 4.320 -0.000 0.000 0.208 12 K C 2.218 178.871 176.600 0.089 0.000 1.048 12 K CA 1.269 57.602 56.287 0.076 0.000 0.929 12 K CB -0.354 32.179 32.500 0.054 0.000 0.713 12 K HN 0.110 nan 8.250 nan 0.000 0.439 13 G N 0.763 109.629 108.800 0.111 0.000 2.402 13 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 13 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 13 G C 1.334 176.318 174.900 0.141 0.000 1.162 13 G CA 0.285 45.458 45.100 0.121 0.000 0.777 13 G HN 0.215 nan 8.290 nan 0.000 0.539 14 F N 1.404 121.365 119.950 0.019 0.000 2.186 14 F HA 0.106 4.632 4.527 -0.000 0.000 0.299 14 F C 2.731 178.535 175.800 0.008 0.000 1.090 14 F CA 1.059 59.063 58.000 0.007 0.000 1.307 14 F CB 0.021 39.014 39.000 -0.011 0.000 1.019 14 F HN -0.022 nan 8.300 nan 0.000 0.489 15 R N -0.151 120.392 120.500 0.070 0.000 2.235 15 R HA 0.081 4.421 4.340 -0.000 0.000 0.213 15 R C 1.428 177.691 176.300 -0.061 0.000 1.059 15 R CA 0.782 56.871 56.100 -0.018 0.000 0.997 15 R CB -0.582 29.748 30.300 0.050 0.000 0.884 15 R HN 0.475 nan 8.270 nan 0.000 0.462 16 G N 1.215 109.994 108.800 -0.036 0.000 2.137 16 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.237 16 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.237 16 G C 0.481 175.379 174.900 -0.003 0.000 1.002 16 G CA 0.531 45.614 45.100 -0.029 0.000 0.702 16 G HN 0.509 nan 8.290 nan 0.000 0.515 17 E N -0.434 119.775 120.200 0.014 0.000 2.046 17 E HA 0.048 4.398 4.350 -0.000 0.000 0.190 17 E C 1.321 177.934 176.600 0.021 0.000 0.982 17 E CA 0.713 57.124 56.400 0.017 0.000 0.800 17 E CB 0.145 29.859 29.700 0.024 0.000 0.756 17 E HN 0.500 nan 8.360 nan 0.000 0.449 18 R N 0.446 120.965 120.500 0.032 0.000 2.604 18 R HA 0.149 4.489 4.340 -0.000 0.000 0.281 18 R C -1.296 175.034 176.300 0.051 0.000 1.020 18 R CA -0.605 55.516 56.100 0.035 0.000 0.899 18 R CB 1.612 31.932 30.300 0.034 0.000 1.205 18 R HN 0.095 nan 8.270 nan 0.000 0.450 19 Q N 1.770 121.600 119.800 0.051 0.000 2.454 19 Q HA -0.015 4.325 4.340 -0.000 0.000 0.247 19 Q C -0.760 175.298 176.000 0.098 0.000 1.028 19 Q CA -0.040 55.807 55.803 0.074 0.000 0.910 19 Q CB 0.863 29.639 28.738 0.063 0.000 1.276 19 Q HN 0.467 nan 8.270 nan 0.000 0.489 20 D N 1.276 121.768 120.400 0.153 0.000 2.336 20 D HA 0.036 4.676 4.640 -0.000 0.000 0.249 20 D C 0.158 176.576 176.300 0.196 0.000 1.213 20 D CA 0.072 54.199 54.000 0.211 0.000 0.870 20 D CB 0.930 41.933 40.800 0.339 0.000 1.076 20 D HN 0.623 nan 8.370 nan 0.000 0.483 21 T N -0.630 113.966 114.554 0.070 0.000 3.044 21 T HA 0.042 4.392 4.350 -0.000 0.000 0.260 21 T C 1.506 176.129 174.700 -0.129 0.000 1.019 21 T CA -0.068 61.989 62.100 -0.070 0.000 0.921 21 T CB 0.029 68.869 68.868 -0.047 0.000 1.053 21 T HN 0.245 nan 8.240 nan 0.000 0.533 22 T N 2.356 116.906 114.554 -0.007 0.000 2.821 22 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 22 T C 1.679 176.372 174.700 -0.011 0.000 1.046 22 T CA 1.874 63.977 62.100 0.005 0.000 1.139 22 T CB -0.469 68.442 68.868 0.071 0.000 0.871 22 T HN 0.930 nan 8.240 nan 0.000 0.454 23 H N 1.078 120.184 119.070 0.060 0.000 2.421 23 H HA 0.095 4.651 4.556 -0.000 0.000 0.298 23 H C 1.980 177.300 175.328 -0.014 0.000 1.087 23 H CA 1.009 57.087 56.048 0.049 0.000 1.330 23 H CB -0.857 28.921 29.762 0.027 0.000 1.388 23 H HN 0.267 nan 8.280 nan 0.000 0.526 24 L N 0.249 121.000 121.223 -0.787 0.000 2.056 24 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 24 L C 2.963 179.716 176.870 -0.196 0.000 1.078 24 L CA 0.967 55.521 54.840 -0.476 0.000 0.749 24 L CB -0.657 41.135 42.059 -0.446 0.000 0.901 24 L HN 0.567 nan 8.230 nan 0.000 0.433 25 A N 0.171 122.899 122.820 -0.153 0.000 1.902 25 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 25 A C 2.176 179.726 177.584 -0.057 0.000 1.181 25 A CA 1.321 53.310 52.037 -0.081 0.000 0.623 25 A CB -0.469 18.495 19.000 -0.059 0.000 0.818 25 A HN 0.257 nan 8.150 nan 0.000 0.443 26 I N -0.087 120.456 120.570 -0.044 0.000 2.179 26 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 26 I C 2.560 178.652 176.117 -0.041 0.000 1.088 26 I CA 1.523 62.803 61.300 -0.033 0.000 1.357 26 I CB -1.384 36.623 38.000 0.010 0.000 1.051 26 I HN 0.362 nan 8.210 nan 0.000 0.409 27 R N 0.687 121.174 120.500 -0.021 0.000 2.091 27 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 27 R C 2.141 178.432 176.300 -0.015 0.000 1.136 27 R CA 1.499 57.594 56.100 -0.008 0.000 0.959 27 R CB -0.308 29.999 30.300 0.012 0.000 0.856 27 R HN 0.510 nan 8.270 nan 0.000 0.437 28 E N 0.165 120.349 120.200 -0.027 0.000 2.110 28 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 28 E C 2.036 178.629 176.600 -0.011 0.000 0.988 28 E CA 1.366 57.756 56.400 -0.017 0.000 0.804 28 E CB -0.051 29.633 29.700 -0.027 0.000 0.745 28 E HN 0.109 nan 8.360 nan 0.000 0.458 29 V N 1.518 121.414 119.914 -0.030 0.000 2.343 29 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 29 V C 2.181 178.254 176.094 -0.035 0.000 1.051 29 V CA 1.457 63.736 62.300 -0.035 0.000 1.036 29 V CB -0.385 31.401 31.823 -0.062 0.000 0.654 29 V HN 0.278 nan 8.190 nan 0.000 0.451 30 L N 0.117 121.299 121.223 -0.067 0.000 2.395 30 L HA 0.186 4.526 4.340 -0.000 0.000 0.218 30 L C 1.447 178.398 176.870 0.134 0.000 1.130 30 L CA 0.161 54.967 54.840 -0.057 0.000 0.826 30 L CB -0.565 41.381 42.059 -0.189 0.000 0.941 30 L HN 0.287 nan 8.230 nan 0.000 0.451 31 A N 0.390 123.259 122.820 0.081 0.000 2.546 31 A HA 0.351 4.671 4.320 -0.000 0.000 0.243 31 A C 1.455 179.107 177.584 0.114 0.000 1.063 31 A CA 0.765 52.858 52.037 0.092 0.000 0.757 31 A CB -0.231 18.799 19.000 0.051 0.000 0.991 31 A HN 0.570 nan 8.150 nan 0.000 0.503 32 G N 1.420 110.289 108.800 0.115 0.000 2.199 32 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.254 32 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.254 32 G C 0.880 175.863 174.900 0.138 0.000 0.982 32 G CA 0.567 45.730 45.100 0.106 0.000 0.632 32 G HN 1.957 nan 8.290 nan 0.000 0.529 33 G N -0.089 108.840 108.800 0.215 0.000 2.511 33 G HA2 0.695 4.655 3.960 -0.000 0.000 0.316 33 G HA3 0.695 4.655 3.960 -0.000 0.000 0.316 33 G C -1.709 173.187 174.900 -0.007 0.000 1.210 33 G CA -0.583 44.645 45.100 0.215 0.000 0.969 33 G HN 0.173 nan 8.290 nan 0.000 0.492 34 P HA 0.207 nan 4.420 nan 0.000 0.232 34 P C -1.264 175.602 177.300 -0.723 0.000 1.738 34 P CA 0.141 62.964 63.100 -0.461 0.000 0.948 34 P CB -0.605 30.848 31.700 -0.411 0.000 1.943 35 F N -0.076 119.908 119.950 0.055 0.000 2.565 35 F HA 0.510 5.037 4.527 0.000 0.000 0.313 35 F C 0.434 176.249 175.800 0.025 0.000 1.091 35 F CA -1.069 56.966 58.000 0.057 0.000 0.915 35 F CB 2.532 41.560 39.000 0.046 0.000 1.208 35 F HN -0.073 nan 8.300 nan 0.000 0.453 36 E N 1.923 122.245 120.200 0.204 0.000 2.281 36 E HA 0.489 4.839 4.350 -0.000 0.000 0.266 36 E C -1.860 174.783 176.600 0.072 0.000 0.893 36 E CA -0.583 55.877 56.400 0.101 0.000 0.798 36 E CB 1.872 31.598 29.700 0.043 0.000 1.245 36 E HN 0.461 nan 8.360 nan 0.000 0.410 37 V N 4.250 124.193 119.914 0.048 0.000 2.415 37 V HA 0.187 4.307 4.120 -0.000 0.000 0.267 37 V C 0.951 177.025 176.094 -0.034 0.000 1.042 37 V CA 0.842 63.144 62.300 0.003 0.000 1.000 37 V CB 0.646 32.480 31.823 0.018 0.000 1.015 37 V HN 0.840 nan 8.190 nan 0.000 0.478 38 A N 4.313 127.076 122.820 -0.095 0.000 2.252 38 A HA 0.763 5.083 4.320 -0.000 0.000 0.213 38 A C 0.943 178.417 177.584 -0.183 0.000 1.188 38 A CA 0.697 52.663 52.037 -0.118 0.000 0.863 38 A CB 0.312 19.237 19.000 -0.125 0.000 0.893 38 A HN 1.085 nan 8.150 nan 0.000 0.495 39 A N -1.096 121.549 122.820 -0.290 0.000 2.520 39 A HA 0.617 4.937 4.320 -0.000 0.000 0.298 39 A C -1.564 175.918 177.584 -0.170 0.000 1.051 39 A CA -0.365 51.462 52.037 -0.351 0.000 0.690 39 A CB 0.854 19.290 19.000 -0.940 0.000 1.281 39 A HN 0.795 nan 8.150 nan 0.000 0.402 40 Y N 1.115 121.420 120.300 0.008 0.000 2.457 40 Y HA 0.719 5.269 4.550 -0.000 0.000 0.343 40 Y C -0.764 175.323 175.900 0.312 0.000 0.994 40 Y CA -0.515 57.678 58.100 0.154 0.000 1.031 40 Y CB 1.721 40.185 38.460 0.006 0.000 1.246 40 Y HN 0.698 nan 8.280 nan 0.000 0.449 41 E N 4.474 124.375 120.200 -0.497 0.000 2.383 41 E HA 0.453 4.803 4.350 -0.000 0.000 0.275 41 E C -2.174 174.031 176.600 -0.659 0.000 0.918 41 E CA -0.827 55.317 56.400 -0.426 0.000 0.764 41 E CB 2.775 32.365 29.700 -0.184 0.000 1.252 41 E HN 0.679 nan 8.360 nan 0.000 0.449 42 L N 2.588 123.613 121.223 -0.329 0.000 2.406 42 L HA 0.576 4.916 4.340 -0.000 0.000 0.272 42 L C -1.174 175.722 176.870 0.043 0.000 0.980 42 L CA -0.733 54.039 54.840 -0.115 0.000 0.831 42 L CB 1.499 43.589 42.059 0.051 0.000 1.253 42 L HN 0.351 nan 8.230 nan 0.000 0.406 43 V N 3.176 123.040 119.914 -0.083 0.000 3.130 43 V HA 0.860 4.979 4.120 -0.000 0.000 0.310 43 V C -2.820 173.032 176.094 -0.403 0.000 1.158 43 V CA -1.672 60.413 62.300 -0.359 0.000 1.029 43 V CB 1.845 33.456 31.823 -0.353 0.000 1.057 43 V HN 0.702 nan 8.190 nan 0.000 0.436 44 P HA 0.324 nan 4.420 nan 0.000 0.297 44 P C -0.785 176.368 177.300 -0.246 0.000 1.307 44 P CA -0.246 62.624 63.100 -0.384 0.000 0.773 44 P CB 0.752 32.166 31.700 -0.476 0.000 1.265 45 D N 0.935 121.250 120.400 -0.141 0.000 2.767 45 D HA 0.089 4.729 4.640 -0.000 0.000 0.231 45 D C -0.130 176.100 176.300 -0.117 0.000 1.105 45 D CA 0.793 54.729 54.000 -0.106 0.000 1.024 45 D CB -0.191 40.572 40.800 -0.061 0.000 1.123 45 D HN 0.181 nan 8.370 nan 0.000 0.470 46 E N 0.472 120.577 120.200 -0.159 0.000 2.235 46 E HA 0.185 4.535 4.350 -0.000 0.000 0.252 46 E C -1.790 174.728 176.600 -0.136 0.000 0.886 46 E CA -1.992 54.322 56.400 -0.142 0.000 0.767 46 E CB 2.223 31.818 29.700 -0.175 0.000 1.205 46 E HN -0.060 nan 8.360 nan 0.000 0.421 47 P HA -0.174 nan 4.420 nan 0.000 0.217 47 P C -1.469 175.769 177.300 -0.104 0.000 1.158 47 P CA 1.557 64.600 63.100 -0.095 0.000 0.887 47 P CB -0.482 31.175 31.700 -0.071 0.000 0.792 48 P HA -0.129 nan 4.420 nan 0.000 0.215 48 P C 1.557 178.782 177.300 -0.125 0.000 1.153 48 P CA 1.749 64.791 63.100 -0.097 0.000 0.853 48 P CB -0.562 31.089 31.700 -0.082 0.000 0.788 49 M N -2.148 117.359 119.600 -0.156 0.000 2.200 49 M HA -0.098 4.382 4.480 -0.000 0.000 0.265 49 M C 1.576 177.745 176.300 -0.219 0.000 1.066 49 M CA 1.409 56.591 55.300 -0.196 0.000 1.127 49 M CB -0.703 31.739 32.600 -0.263 0.000 1.379 49 M HN -0.102 nan 8.290 nan 0.000 0.420 50 I N 0.854 121.303 120.570 -0.202 0.000 2.202 50 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 50 I C 2.192 178.190 176.117 -0.199 0.000 1.091 50 I CA 1.629 62.806 61.300 -0.205 0.000 1.368 50 I CB -0.980 36.925 38.000 -0.158 0.000 1.058 50 I HN 0.177 nan 8.210 nan 0.000 0.410 51 K N 0.433 120.741 120.400 -0.154 0.000 2.097 51 K HA -0.225 4.095 4.320 -0.000 0.000 0.206 51 K C 2.152 178.661 176.600 -0.152 0.000 1.049 51 K CA 1.319 57.527 56.287 -0.131 0.000 0.933 51 K CB -0.195 32.247 32.500 -0.096 0.000 0.717 51 K HN 0.242 nan 8.250 nan 0.000 0.442 52 K N 1.035 121.337 120.400 -0.163 0.000 2.063 52 K HA -0.157 4.162 4.320 -0.000 0.000 0.208 52 K C 1.894 178.352 176.600 -0.238 0.000 1.048 52 K CA 1.406 57.595 56.287 -0.163 0.000 0.928 52 K CB 0.051 32.463 32.500 -0.146 0.000 0.713 52 K HN -0.058 nan 8.250 nan 0.000 0.442 53 V N 1.680 121.379 119.914 -0.358 0.000 2.379 53 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 53 V C 2.319 178.024 176.094 -0.649 0.000 1.044 53 V CA 1.399 63.310 62.300 -0.649 0.000 1.036 53 V CB -0.347 30.958 31.823 -0.864 0.000 0.664 53 V HN 0.316 nan 8.190 nan 0.000 0.453 54 L N -0.516 120.472 121.223 -0.392 0.000 2.042 54 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 54 L C 2.820 179.640 176.870 -0.083 0.000 1.076 54 L CA 1.717 56.442 54.840 -0.192 0.000 0.749 54 L CB -0.625 41.361 42.059 -0.120 0.000 0.893 54 L HN 0.250 nan 8.230 nan 0.000 0.432 55 R N -0.355 120.086 120.500 -0.099 0.000 2.075 55 R HA -0.161 4.179 4.340 -0.000 0.000 0.232 55 R C 2.244 178.541 176.300 -0.004 0.000 1.126 55 R CA 1.164 57.240 56.100 -0.040 0.000 0.963 55 R CB -0.474 29.796 30.300 -0.049 0.000 0.858 55 R HN 0.185 nan 8.270 nan 0.000 0.435 56 L N 0.135 121.331 121.223 -0.045 0.000 2.012 56 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 56 L C 1.775 178.771 176.870 0.211 0.000 1.073 56 L CA 1.728 56.590 54.840 0.036 0.000 0.748 56 L CB -0.456 41.584 42.059 -0.031 0.000 0.891 56 L HN 0.193 nan 8.230 nan 0.000 0.431 57 W N -0.386 120.908 121.300 -0.009 0.000 2.388 57 W HA 0.039 4.699 4.660 -0.000 0.000 0.294 57 W C 2.603 179.123 176.519 0.002 0.000 1.212 57 W CA 1.197 58.541 57.345 -0.002 0.000 1.271 57 W CB -1.398 28.059 29.460 -0.005 0.000 1.126 57 W HN 0.354 nan 8.180 nan 0.000 0.535 58 A N 0.166 123.120 122.820 0.224 0.000 1.878 58 A HA -0.110 4.210 4.320 -0.000 0.000 0.213 58 A C 1.760 179.397 177.584 0.089 0.000 1.192 58 A CA 1.778 53.892 52.037 0.128 0.000 0.619 58 A CB -0.654 18.398 19.000 0.086 0.000 0.837 58 A HN 0.080 nan 8.150 nan 0.000 0.446 59 D N -1.079 119.366 120.400 0.075 0.000 2.137 59 D HA -0.027 4.613 4.640 -0.000 0.000 0.202 59 D C 2.105 178.438 176.300 0.056 0.000 0.970 59 D CA 1.350 55.382 54.000 0.052 0.000 0.837 59 D CB -0.145 40.675 40.800 0.033 0.000 0.981 59 D HN 0.392 nan 8.370 nan 0.000 0.475 60 R N 0.382 120.927 120.500 0.074 0.000 2.103 60 R HA 0.073 4.413 4.340 -0.000 0.000 0.212 60 R C 1.654 178.001 176.300 0.078 0.000 1.107 60 R CA 0.745 56.887 56.100 0.070 0.000 1.025 60 R CB 0.213 30.555 30.300 0.071 0.000 0.929 60 R HN -0.152 nan 8.270 nan 0.000 0.456 61 E N -0.105 120.162 120.200 0.112 0.000 2.371 61 E HA 0.097 4.447 4.350 -0.000 0.000 0.194 61 E C 0.731 177.360 176.600 0.049 0.000 1.012 61 E CA 0.889 57.339 56.400 0.083 0.000 0.860 61 E CB 0.169 29.931 29.700 0.103 0.000 0.811 61 E HN 0.569 nan 8.360 nan 0.000 0.502 62 G N 1.965 110.803 108.800 0.064 0.000 2.225 62 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.267 62 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.267 62 G C 0.367 175.291 174.900 0.039 0.000 1.024 62 G CA 0.386 45.515 45.100 0.049 0.000 0.784 62 G HN 0.206 nan 8.290 nan 0.000 0.507 63 L N -0.300 120.942 121.223 0.032 0.000 2.483 63 L HA 0.149 4.489 4.340 -0.000 0.000 0.275 63 L C 1.363 178.258 176.870 0.043 0.000 1.220 63 L CA 0.007 54.849 54.840 0.003 0.000 0.833 63 L CB 0.277 42.296 42.059 -0.066 0.000 1.102 63 L HN 0.080 nan 8.230 nan 0.000 0.490 64 D N 0.994 121.430 120.400 0.060 0.000 2.216 64 D HA 0.087 4.727 4.640 -0.000 0.000 0.208 64 D C 0.105 176.421 176.300 0.027 0.000 0.960 64 D CA 1.033 55.079 54.000 0.076 0.000 0.861 64 D CB 0.465 41.379 40.800 0.190 0.000 0.985 64 D HN 0.149 nan 8.370 nan 0.000 0.493 65 L N 0.957 122.201 121.223 0.035 0.000 2.410 65 L HA 0.366 4.706 4.340 -0.000 0.000 0.270 65 L C -1.754 175.134 176.870 0.031 0.000 0.983 65 L CA -0.584 54.263 54.840 0.012 0.000 0.822 65 L CB 2.274 44.337 42.059 0.007 0.000 1.285 65 L HN -0.273 nan 8.230 nan 0.000 0.409 66 I N 6.308 126.914 120.570 0.060 0.000 2.389 66 I HA 0.385 4.555 4.170 -0.000 0.000 0.288 66 I C -0.741 175.432 176.117 0.093 0.000 0.999 66 I CA -0.478 60.904 61.300 0.137 0.000 1.129 66 I CB 1.608 39.751 38.000 0.237 0.000 1.288 66 I HN 0.547 nan 8.210 nan 0.000 0.444 67 L N 6.323 127.605 121.223 0.099 0.000 2.295 67 L HA 0.376 4.716 4.340 -0.000 0.000 0.281 67 L C 0.614 177.545 176.870 0.101 0.000 1.018 67 L CA -0.445 54.431 54.840 0.060 0.000 0.841 67 L CB 1.557 43.625 42.059 0.015 0.000 1.218 67 L HN 0.651 nan 8.230 nan 0.000 0.424 68 T N 0.244 114.839 114.554 0.068 0.000 2.918 68 T HA 0.578 4.928 4.350 -0.000 0.000 0.283 68 T C -0.309 174.415 174.700 0.041 0.000 1.001 68 T CA -0.788 61.344 62.100 0.055 0.000 1.041 68 T CB 1.695 70.570 68.868 0.011 0.000 1.028 68 T HN 0.658 nan 8.240 nan 0.000 0.511 69 N N -0.816 117.910 118.700 0.043 0.000 2.287 69 N HA 0.637 5.377 4.740 -0.000 0.000 0.289 69 N C -0.267 175.260 175.510 0.028 0.000 1.066 69 N CA -0.339 52.734 53.050 0.039 0.000 0.841 69 N CB 1.794 40.319 38.487 0.062 0.000 1.599 69 N HN 1.308 nan 8.380 nan 0.000 0.476 70 G N -0.291 108.519 108.800 0.016 0.000 2.629 70 G HA2 0.417 4.377 3.960 -0.000 0.000 0.686 70 G HA3 0.417 4.377 3.960 -0.000 0.000 0.686 70 G C 0.453 175.348 174.900 -0.007 0.000 1.232 70 G CA -0.032 45.074 45.100 0.009 0.000 0.803 70 G HN 1.984 nan 8.290 nan 0.000 0.638 71 G N -1.135 107.659 108.800 -0.010 0.000 2.179 71 G HA2 0.064 4.024 3.960 -0.000 0.000 0.257 71 G HA3 0.064 4.024 3.960 -0.000 0.000 0.257 71 G C 1.231 176.120 174.900 -0.019 0.000 1.010 71 G CA 1.874 46.962 45.100 -0.020 0.000 0.736 71 G HN 2.612 nan 8.290 nan 0.000 0.513 72 T N -2.614 111.932 114.554 -0.013 0.000 3.054 72 T HA 0.545 4.895 4.350 -0.000 0.000 0.255 72 T C 1.565 176.258 174.700 -0.010 0.000 1.035 72 T CA 1.054 63.146 62.100 -0.012 0.000 0.941 72 T CB 0.862 69.724 68.868 -0.010 0.000 1.026 72 T HN 1.213 nan 8.240 nan 0.000 0.533 73 G N 1.449 110.244 108.800 -0.008 0.000 2.516 73 G HA2 0.463 4.423 3.960 -0.000 0.000 0.276 73 G HA3 0.463 4.423 3.960 -0.000 0.000 0.276 73 G C 0.241 175.137 174.900 -0.008 0.000 1.390 73 G CA -0.638 44.458 45.100 -0.007 0.000 1.050 73 G HN 0.244 nan 8.290 nan 0.000 0.519 74 L N 0.636 121.855 121.223 -0.006 0.000 2.592 74 L HA 0.362 4.702 4.340 -0.000 0.000 0.227 74 L C 1.874 178.740 176.870 -0.007 0.000 1.127 74 L CA -0.101 54.735 54.840 -0.007 0.000 0.884 74 L CB -0.668 41.388 42.059 -0.005 0.000 1.065 74 L HN 0.516 nan 8.230 nan 0.000 0.457 75 A N -0.074 122.742 122.820 -0.007 0.000 2.407 75 A HA 0.371 4.691 4.320 -0.000 0.000 0.248 75 A C -1.191 176.387 177.584 -0.009 0.000 1.082 75 A CA -0.752 51.281 52.037 -0.006 0.000 0.785 75 A CB -0.092 18.905 19.000 -0.005 0.000 1.020 75 A HN 0.111 nan 8.150 nan 0.000 0.489 76 P HA -0.160 nan 4.420 nan 0.000 0.216 76 P C 1.278 178.569 177.300 -0.015 0.000 1.150 76 P CA 1.119 64.213 63.100 -0.011 0.000 0.843 76 P CB 0.135 31.829 31.700 -0.009 0.000 0.787 77 R N -0.676 119.815 120.500 -0.015 0.000 2.236 77 R HA 0.020 4.360 4.340 -0.000 0.000 0.208 77 R C -0.054 176.231 176.300 -0.025 0.000 1.036 77 R CA 0.670 56.758 56.100 -0.020 0.000 1.001 77 R CB -0.861 29.428 30.300 -0.017 0.000 0.896 77 R HN 0.306 nan 8.270 nan 0.000 0.464 78 D N 1.717 122.104 120.400 -0.021 0.000 2.348 78 D HA 0.037 4.677 4.640 -0.000 0.000 0.259 78 D C 0.454 176.738 176.300 -0.027 0.000 1.296 78 D CA 0.301 54.287 54.000 -0.023 0.000 0.931 78 D CB 0.599 41.389 40.800 -0.017 0.000 1.067 78 D HN -0.087 nan 8.370 nan 0.000 0.503 79 R N 0.469 120.947 120.500 -0.036 0.000 2.629 79 R HA 0.109 4.449 4.340 -0.000 0.000 0.408 79 R C 1.489 177.763 176.300 -0.044 0.000 1.057 79 R CA -0.136 55.941 56.100 -0.038 0.000 1.119 79 R CB 0.367 30.642 30.300 -0.042 0.000 1.403 79 R HN 0.133 nan 8.270 nan 0.000 0.576 80 T N 1.208 115.736 114.554 -0.044 0.000 2.746 80 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 80 T C -1.034 173.643 174.700 -0.039 0.000 1.039 80 T CA 1.271 63.343 62.100 -0.047 0.000 1.142 80 T CB -0.496 68.347 68.868 -0.042 0.000 0.866 80 T HN 0.143 nan 8.240 nan 0.000 0.444 81 P HA -0.038 nan 4.420 nan 0.000 0.214 81 P C 1.378 178.661 177.300 -0.028 0.000 1.163 81 P CA 1.094 64.179 63.100 -0.026 0.000 0.883 81 P CB 0.007 31.695 31.700 -0.021 0.000 0.788 82 E N -0.165 120.017 120.200 -0.029 0.000 2.038 82 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 82 E C 2.176 178.755 176.600 -0.035 0.000 1.000 82 E CA 1.746 58.128 56.400 -0.029 0.000 0.803 82 E CB -1.468 28.214 29.700 -0.030 0.000 0.750 82 E HN 0.102 nan 8.360 nan 0.000 0.448 83 A N 0.156 122.950 122.820 -0.043 0.000 1.940 83 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 83 A C 2.353 179.907 177.584 -0.050 0.000 1.176 83 A CA 2.261 54.266 52.037 -0.053 0.000 0.631 83 A CB -0.966 17.993 19.000 -0.068 0.000 0.814 83 A HN 0.308 nan 8.150 nan 0.000 0.446 84 T N -1.200 113.327 114.554 -0.044 0.000 2.809 84 T HA -0.063 4.287 4.350 -0.000 0.000 0.260 84 T C 2.061 176.744 174.700 -0.028 0.000 1.039 84 T CA 1.100 63.177 62.100 -0.038 0.000 1.141 84 T CB -0.219 68.630 68.868 -0.032 0.000 0.869 84 T HN 0.521 nan 8.240 nan 0.000 0.437 85 R N 1.209 121.694 120.500 -0.025 0.000 2.117 85 R HA -0.157 4.183 4.340 -0.000 0.000 0.243 85 R C 2.091 178.379 176.300 -0.020 0.000 1.143 85 R CA 1.702 57.790 56.100 -0.020 0.000 0.968 85 R CB -0.156 30.133 30.300 -0.019 0.000 0.863 85 R HN 0.510 nan 8.270 nan 0.000 0.444 86 E N -0.081 120.105 120.200 -0.024 0.000 2.333 86 E HA -0.148 4.202 4.350 -0.000 0.000 0.198 86 E C 1.503 178.090 176.600 -0.022 0.000 1.007 86 E CA 0.793 57.179 56.400 -0.023 0.000 0.845 86 E CB 0.094 29.778 29.700 -0.026 0.000 0.766 86 E HN 0.419 nan 8.360 nan 0.000 0.507 87 L N 0.473 121.682 121.223 -0.023 0.000 2.616 87 L HA 0.182 4.522 4.340 -0.000 0.000 0.229 87 L C 0.394 177.256 176.870 -0.013 0.000 1.110 87 L CA -0.227 54.600 54.840 -0.020 0.000 0.884 87 L CB 0.169 42.212 42.059 -0.026 0.000 1.115 87 L HN 0.023 nan 8.230 nan 0.000 0.481 88 L N 0.311 121.527 121.223 -0.013 0.000 2.349 88 L HA 0.144 4.484 4.340 -0.000 0.000 0.275 88 L C 0.868 177.733 176.870 -0.008 0.000 1.115 88 L CA -0.427 54.408 54.840 -0.009 0.000 0.820 88 L CB 0.895 42.948 42.059 -0.010 0.000 1.135 88 L HN 0.008 nan 8.230 nan 0.000 0.445 89 D N 1.665 122.061 120.400 -0.006 0.000 2.162 89 D HA -0.024 4.616 4.640 -0.000 0.000 0.203 89 D C 0.557 176.854 176.300 -0.006 0.000 0.967 89 D CA 1.102 55.099 54.000 -0.005 0.000 0.840 89 D CB 0.307 41.105 40.800 -0.003 0.000 0.972 89 D HN 0.555 nan 8.370 nan 0.000 0.482 90 R N -0.486 120.010 120.500 -0.007 0.000 2.680 90 R HA 0.560 4.900 4.340 -0.000 0.000 0.269 90 R C -1.023 175.271 176.300 -0.009 0.000 1.026 90 R CA -0.796 55.300 56.100 -0.007 0.000 0.889 90 R CB 1.727 32.023 30.300 -0.007 0.000 1.241 90 R HN -0.265 nan 8.270 nan 0.000 0.463 91 E N 0.826 121.021 120.200 -0.009 0.000 2.227 91 E HA 0.410 4.760 4.350 -0.000 0.000 0.268 91 E C -0.895 175.700 176.600 -0.010 0.000 0.990 91 E CA -1.242 55.152 56.400 -0.010 0.000 0.856 91 E CB 2.544 32.238 29.700 -0.009 0.000 1.159 91 E HN 0.289 nan 8.360 nan 0.000 0.401 92 V N 4.009 123.917 119.914 -0.011 0.000 2.260 92 V HA 0.116 4.236 4.120 -0.000 0.000 0.263 92 V C -1.591 174.498 176.094 -0.008 0.000 1.036 92 V CA -1.077 61.217 62.300 -0.010 0.000 0.874 92 V CB 0.727 32.541 31.823 -0.016 0.000 1.116 92 V HN 0.622 nan 8.190 nan 0.000 0.454 93 P HA -0.168 nan 4.420 nan 0.000 0.217 93 P C 1.706 179.004 177.300 -0.003 0.000 1.148 93 P CA 1.737 64.835 63.100 -0.005 0.000 0.828 93 P CB 0.348 32.046 31.700 -0.003 0.000 0.783 94 G N 0.305 109.105 108.800 -0.001 0.000 2.450 94 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.220 94 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.220 94 G C 1.686 176.585 174.900 -0.001 0.000 1.130 94 G CA 0.442 45.543 45.100 0.002 0.000 0.760 94 G HN 0.263 nan 8.290 nan 0.000 0.557 95 L N 0.263 121.482 121.223 -0.005 0.000 2.179 95 L HA 0.111 4.451 4.340 -0.000 0.000 0.208 95 L C 3.304 180.167 176.870 -0.011 0.000 1.096 95 L CA 0.688 55.522 54.840 -0.010 0.000 0.779 95 L CB -0.245 41.804 42.059 -0.018 0.000 0.922 95 L HN 0.286 nan 8.230 nan 0.000 0.443 96 A N 0.131 122.945 122.820 -0.010 0.000 1.930 96 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 96 A C 2.135 179.715 177.584 -0.007 0.000 1.175 96 A CA 1.430 53.462 52.037 -0.010 0.000 0.627 96 A CB -0.291 18.704 19.000 -0.009 0.000 0.815 96 A HN 0.418 nan 8.150 nan 0.000 0.443 97 E N -0.085 120.112 120.200 -0.005 0.000 2.072 97 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 97 E C 1.911 178.509 176.600 -0.003 0.000 0.985 97 E CA 1.011 57.410 56.400 -0.003 0.000 0.801 97 E CB -0.274 29.425 29.700 -0.001 0.000 0.750 97 E HN 0.595 nan 8.360 nan 0.000 0.452 98 L N 0.371 121.593 121.223 -0.003 0.000 2.079 98 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 98 L C 2.491 179.358 176.870 -0.006 0.000 1.081 98 L CA 1.037 55.876 54.840 -0.003 0.000 0.752 98 L CB -0.304 41.754 42.059 -0.003 0.000 0.896 98 L HN 0.249 nan 8.230 nan 0.000 0.433 99 M N -1.146 118.449 119.600 -0.009 0.000 2.460 99 M HA -0.138 4.342 4.480 -0.000 0.000 0.263 99 M C 1.806 178.101 176.300 -0.008 0.000 1.071 99 M CA 1.285 56.579 55.300 -0.011 0.000 1.096 99 M CB -0.228 32.364 32.600 -0.013 0.000 1.408 99 M HN 0.145 nan 8.290 nan 0.000 0.463 100 R N 0.519 121.015 120.500 -0.006 0.000 2.310 100 R HA 0.207 4.547 4.340 -0.000 0.000 0.202 100 R C 0.377 176.675 176.300 -0.003 0.000 0.933 100 R CA -0.030 56.067 56.100 -0.005 0.000 1.054 100 R CB 0.002 30.300 30.300 -0.004 0.000 0.985 100 R HN 0.383 nan 8.270 nan 0.000 0.489 101 L N 0.790 122.011 121.223 -0.003 0.000 3.678 101 L HA -0.208 4.132 4.340 -0.000 0.000 0.425 101 L C -0.262 176.608 176.870 -0.001 0.000 1.240 101 L CA -0.010 54.829 54.840 -0.002 0.000 0.876 101 L CB -1.972 40.085 42.059 -0.002 0.000 1.766 101 L HN -0.075 nan 8.230 nan 0.000 0.917 102 V N 0.364 120.277 119.914 -0.000 0.000 2.599 102 V HA 0.348 4.468 4.120 -0.000 0.000 0.300 102 V C 1.596 177.691 176.094 0.001 0.000 1.034 102 V CA 1.366 63.666 62.300 0.000 0.000 1.115 102 V CB 1.025 32.848 31.823 0.000 0.000 0.934 102 V HN 0.792 nan 8.190 nan 0.000 0.485 103 G N 3.630 112.431 108.800 0.001 0.000 2.201 103 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.212 103 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.212 103 G C -0.007 174.894 174.900 0.002 0.000 0.994 103 G CA -0.287 44.814 45.100 0.002 0.000 0.644 103 G HN 0.563 nan 8.290 nan 0.000 0.508 104 L N 0.989 122.213 121.223 0.002 0.000 2.453 104 L HA 0.292 4.632 4.340 -0.000 0.000 0.272 104 L C 2.122 178.993 176.870 0.001 0.000 1.182 104 L CA -0.275 54.566 54.840 0.002 0.000 0.858 104 L CB 0.642 42.702 42.059 0.001 0.000 1.120 104 L HN 0.258 nan 8.230 nan 0.000 0.474 105 R N 2.002 122.503 120.500 0.002 0.000 2.103 105 R HA -0.104 4.235 4.340 -0.000 0.000 0.242 105 R C 0.272 176.573 176.300 0.001 0.000 1.142 105 R CA 1.292 57.393 56.100 0.002 0.000 0.960 105 R CB 0.202 30.503 30.300 0.002 0.000 0.858 105 R HN 0.434 nan 8.270 nan 0.000 0.439 106 K N 1.785 122.186 120.400 0.001 0.000 2.262 106 K HA 0.096 4.416 4.320 -0.000 0.000 0.282 106 K C -0.802 175.799 176.600 0.000 0.000 1.066 106 K CA -0.047 56.241 56.287 0.001 0.000 0.901 106 K CB 1.652 34.153 32.500 0.001 0.000 1.089 106 K HN 0.062 nan 8.250 nan 0.000 0.476 107 T N 6.353 120.907 114.554 0.000 0.000 2.800 107 T HA 0.012 4.362 4.350 -0.000 0.000 0.283 107 T C -1.707 172.993 174.700 -0.000 0.000 0.999 107 T CA -0.503 61.597 62.100 -0.000 0.000 1.176 107 T CB -0.132 68.736 68.868 -0.000 0.000 0.973 107 T HN 0.380 nan 8.240 nan 0.000 0.519 108 P HA 0.291 nan 4.420 nan 0.000 0.286 108 P C 0.767 178.066 177.300 -0.001 0.000 1.261 108 P CA -0.744 62.355 63.100 -0.001 0.000 0.821 108 P CB 0.909 32.609 31.700 -0.001 0.000 1.013 109 M N 1.512 121.111 119.600 -0.001 0.000 2.460 109 M HA -0.066 4.414 4.480 -0.000 0.000 0.263 109 M C 1.861 178.160 176.300 -0.002 0.000 1.071 109 M CA 1.051 56.351 55.300 -0.001 0.000 1.096 109 M CB -1.557 31.043 32.600 -0.001 0.000 1.408 109 M HN 0.499 nan 8.290 nan 0.000 0.463 110 A N 0.152 122.971 122.820 -0.002 0.000 2.070 110 A HA 0.052 4.372 4.320 -0.000 0.000 0.220 110 A C 2.317 179.899 177.584 -0.003 0.000 1.159 110 A CA 1.527 53.562 52.037 -0.003 0.000 0.656 110 A CB -0.614 18.384 19.000 -0.003 0.000 0.800 110 A HN 0.474 nan 8.150 nan 0.000 0.453 111 A N -0.378 122.440 122.820 -0.003 0.000 2.121 111 A HA 0.083 4.403 4.320 -0.000 0.000 0.218 111 A C 1.744 179.326 177.584 -0.003 0.000 1.154 111 A CA 1.016 53.051 52.037 -0.003 0.000 0.679 111 A CB -0.451 18.548 19.000 -0.002 0.000 0.795 111 A HN 0.487 nan 8.150 nan 0.000 0.458 112 L N -0.217 121.005 121.223 -0.003 0.000 2.612 112 L HA 0.096 4.436 4.340 -0.000 0.000 0.230 112 L C 1.000 177.867 176.870 -0.004 0.000 1.140 112 L CA -0.072 54.766 54.840 -0.004 0.000 0.896 112 L CB -0.100 41.957 42.059 -0.003 0.000 1.065 112 L HN 0.309 nan 8.230 nan 0.000 0.447 113 S N 0.416 116.113 115.700 -0.005 0.000 2.475 113 S HA 0.276 4.745 4.470 -0.000 0.000 0.281 113 S C 1.009 175.604 174.600 -0.007 0.000 1.198 113 S CA -0.588 57.609 58.200 -0.006 0.000 1.063 113 S CB 0.732 63.929 63.200 -0.006 0.000 0.972 113 S HN 0.293 nan 8.310 nan 0.000 0.486 114 R N 3.303 123.798 120.500 -0.009 0.000 2.388 114 R HA 0.189 4.529 4.340 -0.000 0.000 0.247 114 R C 1.210 177.504 176.300 -0.011 0.000 0.931 114 R CA -0.039 56.055 56.100 -0.010 0.000 1.082 114 R CB -0.013 30.281 30.300 -0.011 0.000 1.135 114 R HN 0.670 nan 8.270 nan 0.000 0.525 115 G N 1.363 110.156 108.800 -0.011 0.000 2.391 115 G HA2 0.201 4.161 3.960 -0.000 0.000 0.234 115 G HA3 0.201 4.161 3.960 -0.000 0.000 0.234 115 G C 0.365 175.258 174.900 -0.012 0.000 1.284 115 G CA -0.258 44.835 45.100 -0.012 0.000 0.873 115 G HN 0.087 nan 8.290 nan 0.000 0.549 116 V N 0.014 119.920 119.914 -0.013 0.000 3.193 116 V HA 0.981 5.101 4.120 -0.000 0.000 0.320 116 V C 0.259 176.345 176.094 -0.013 0.000 1.112 116 V CA -0.709 61.583 62.300 -0.013 0.000 1.026 116 V CB 1.607 33.422 31.823 -0.014 0.000 1.128 116 V HN 1.547 nan 8.190 nan 0.000 0.452 117 A N -0.073 122.739 122.820 -0.014 0.000 2.455 117 A HA 1.041 5.361 4.320 -0.000 0.000 0.300 117 A C -0.104 177.470 177.584 -0.015 0.000 1.040 117 A CA 0.051 52.078 52.037 -0.016 0.000 0.697 117 A CB 1.447 20.436 19.000 -0.018 0.000 1.265 117 A HN 2.268 nan 8.150 nan 0.000 0.407 118 G N -0.703 108.087 108.800 -0.016 0.000 2.489 118 G HA2 0.594 4.554 3.960 -0.000 0.000 0.305 118 G HA3 0.594 4.554 3.960 -0.000 0.000 0.305 118 G C -1.867 173.024 174.900 -0.015 0.000 1.311 118 G CA -0.169 44.922 45.100 -0.015 0.000 0.813 118 G HN 1.265 nan 8.290 nan 0.000 0.480 119 V N 0.189 120.095 119.914 -0.013 0.000 2.680 119 V HA 0.786 4.906 4.120 -0.000 0.000 0.309 119 V C -0.072 176.020 176.094 -0.004 0.000 1.052 119 V CA -0.807 61.486 62.300 -0.011 0.000 0.908 119 V CB 1.820 33.633 31.823 -0.016 0.000 1.001 119 V HN 0.837 nan 8.190 nan 0.000 0.431 120 R N 2.412 122.914 120.500 0.003 0.000 2.483 120 R HA 0.598 4.938 4.340 -0.000 0.000 0.303 120 R C 0.717 177.024 176.300 0.013 0.000 0.987 120 R CA 0.616 56.721 56.100 0.007 0.000 0.881 120 R CB 1.290 31.597 30.300 0.012 0.000 1.177 120 R HN 1.109 nan 8.270 nan 0.000 0.451 121 G N 3.928 112.734 108.800 0.010 0.000 2.602 121 G HA2 -0.378 3.581 3.960 -0.000 0.000 0.310 121 G HA3 -0.378 3.581 3.960 -0.000 0.000 0.310 121 G C 0.161 175.068 174.900 0.012 0.000 1.183 121 G CA 0.344 45.453 45.100 0.013 0.000 0.979 121 G HN 0.638 nan 8.290 nan 0.000 0.545 122 R N 0.946 121.457 120.500 0.018 0.000 2.700 122 R HA 0.369 4.709 4.340 -0.000 0.000 0.377 122 R C -0.484 175.826 176.300 0.017 0.000 1.130 122 R CA 0.247 56.356 56.100 0.016 0.000 1.055 122 R CB 0.739 31.054 30.300 0.026 0.000 1.387 122 R HN 0.347 nan 8.270 nan 0.000 0.580 123 T N 1.416 115.979 114.554 0.016 0.000 2.792 123 T HA 0.288 4.638 4.350 -0.000 0.000 0.280 123 T C -0.927 173.773 174.700 0.001 0.000 0.990 123 T CA -0.560 61.552 62.100 0.020 0.000 0.960 123 T CB 1.967 70.864 68.868 0.049 0.000 0.939 123 T HN -0.010 nan 8.240 nan 0.000 0.439 124 L N 4.592 125.803 121.223 -0.019 0.000 2.275 124 L HA 0.671 5.011 4.340 -0.000 0.000 0.288 124 L C -1.355 175.509 176.870 -0.011 0.000 1.046 124 L CA -0.403 54.416 54.840 -0.034 0.000 0.805 124 L CB 0.265 42.276 42.059 -0.080 0.000 1.193 124 L HN 0.518 nan 8.230 nan 0.000 0.426 125 I N 6.046 126.613 120.570 -0.005 0.000 2.436 125 I HA 0.483 4.653 4.170 -0.000 0.000 0.289 125 I C -1.022 175.092 176.117 -0.004 0.000 1.010 125 I CA -0.281 61.025 61.300 0.010 0.000 1.098 125 I CB 1.760 39.771 38.000 0.018 0.000 1.266 125 I HN 0.353 nan 8.210 nan 0.000 0.434 126 L N 5.725 126.946 121.223 -0.003 0.000 2.385 126 L HA 0.468 4.808 4.340 -0.000 0.000 0.273 126 L C -0.282 176.586 176.870 -0.004 0.000 0.990 126 L CA -0.383 54.450 54.840 -0.012 0.000 0.821 126 L CB 1.685 43.728 42.059 -0.027 0.000 1.279 126 L HN 0.461 nan 8.230 nan 0.000 0.412 127 N N 3.728 122.424 118.700 -0.008 0.000 2.500 127 N HA 0.488 5.228 4.740 -0.000 0.000 0.236 127 N C -0.945 174.562 175.510 -0.006 0.000 1.022 127 N CA -0.440 52.606 53.050 -0.006 0.000 0.935 127 N CB 0.738 39.218 38.487 -0.011 0.000 1.147 127 N HN 0.391 nan 8.380 nan 0.000 0.512 128 L N 2.981 124.203 121.223 -0.001 0.000 2.421 128 L HA 0.487 4.827 4.340 -0.000 0.000 0.263 128 L C -2.000 174.871 176.870 0.002 0.000 1.122 128 L CA -1.958 52.881 54.840 -0.002 0.000 0.804 128 L CB 0.643 42.702 42.059 -0.000 0.000 1.150 128 L HN 0.204 nan 8.230 nan 0.000 0.457 129 P HA 0.031 nan 4.420 nan 0.000 0.272 129 P C 0.406 177.713 177.300 0.010 0.000 1.240 129 P CA -0.069 63.032 63.100 0.003 0.000 0.791 129 P CB 0.642 32.343 31.700 0.000 0.000 0.978 130 G N 0.047 108.854 108.800 0.013 0.000 2.511 130 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.217 130 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.217 130 G C 0.412 175.327 174.900 0.026 0.000 1.133 130 G CA 0.283 45.397 45.100 0.023 0.000 0.792 130 G HN 0.617 nan 8.290 nan 0.000 0.539 131 S N 0.287 115.997 115.700 0.017 0.000 2.632 131 S HA 0.387 4.857 4.470 -0.000 0.000 0.267 131 S C -1.654 172.951 174.600 0.009 0.000 1.276 131 S CA -1.114 57.094 58.200 0.014 0.000 0.998 131 S CB 2.014 65.219 63.200 0.008 0.000 0.953 131 S HN -0.115 nan 8.310 nan 0.000 0.547 132 P HA -0.104 nan 4.420 nan 0.000 0.215 132 P C 1.497 178.790 177.300 -0.012 0.000 1.157 132 P CA 1.215 64.308 63.100 -0.011 0.000 0.868 132 P CB 0.057 31.744 31.700 -0.021 0.000 0.788 133 K N -0.314 120.081 120.400 -0.008 0.000 2.026 133 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 133 K C 2.203 178.799 176.600 -0.006 0.000 1.048 133 K CA 1.975 58.257 56.287 -0.008 0.000 0.929 133 K CB -1.123 31.374 32.500 -0.005 0.000 0.713 133 K HN 0.050 nan 8.250 nan 0.000 0.439 134 G N 0.459 109.257 108.800 -0.003 0.000 2.459 134 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 134 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 134 G C 1.617 176.515 174.900 -0.004 0.000 1.183 134 G CA 1.079 46.178 45.100 -0.002 0.000 0.776 134 G HN 0.473 nan 8.290 nan 0.000 0.552 135 A N 0.525 123.344 122.820 -0.002 0.000 1.902 135 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 135 A C 2.332 179.907 177.584 -0.015 0.000 1.181 135 A CA 1.934 53.968 52.037 -0.005 0.000 0.623 135 A CB -0.508 18.496 19.000 0.006 0.000 0.818 135 A HN 0.376 nan 8.150 nan 0.000 0.443 136 R N -0.127 120.363 120.500 -0.017 0.000 2.080 136 R HA -0.197 4.143 4.340 -0.000 0.000 0.236 136 R C 2.072 178.359 176.300 -0.020 0.000 1.137 136 R CA 2.048 58.134 56.100 -0.023 0.000 0.943 136 R CB -0.351 29.936 30.300 -0.021 0.000 0.846 136 R HN 0.675 nan 8.270 nan 0.000 0.431 137 E N -0.325 119.866 120.200 -0.014 0.000 2.110 137 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 137 E C 2.084 178.676 176.600 -0.013 0.000 0.988 137 E CA 1.565 57.958 56.400 -0.012 0.000 0.804 137 E CB 0.054 29.749 29.700 -0.008 0.000 0.745 137 E HN 0.296 nan 8.360 nan 0.000 0.458 138 S N 0.822 116.513 115.700 -0.015 0.000 2.383 138 S HA -0.115 4.355 4.470 -0.000 0.000 0.227 138 S C 1.848 176.432 174.600 -0.026 0.000 1.026 138 S CA 0.558 58.748 58.200 -0.017 0.000 0.981 138 S CB -0.116 63.075 63.200 -0.015 0.000 0.818 138 S HN 0.126 nan 8.310 nan 0.000 0.472 139 L N 2.115 123.317 121.223 -0.035 0.000 2.093 139 L HA 0.021 4.361 4.340 -0.000 0.000 0.208 139 L C 2.008 178.847 176.870 -0.050 0.000 1.085 139 L CA 1.697 56.504 54.840 -0.056 0.000 0.755 139 L CB -0.650 41.365 42.059 -0.074 0.000 0.904 139 L HN 0.238 nan 8.230 nan 0.000 0.435 140 E N -0.553 119.627 120.200 -0.033 0.000 2.153 140 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 140 E C 2.145 178.740 176.600 -0.010 0.000 0.988 140 E CA 0.998 57.387 56.400 -0.019 0.000 0.811 140 E CB -0.220 29.474 29.700 -0.010 0.000 0.746 140 E HN 0.643 nan 8.360 nan 0.000 0.466 141 A N 1.118 123.932 122.820 -0.011 0.000 1.933 141 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 141 A C 2.466 180.047 177.584 -0.005 0.000 1.175 141 A CA 1.666 53.700 52.037 -0.005 0.000 0.628 141 A CB -0.551 18.445 19.000 -0.006 0.000 0.814 141 A HN 0.247 nan 8.150 nan 0.000 0.444 142 V N -2.954 116.951 119.914 -0.016 0.000 3.354 142 V HA 0.042 4.162 4.120 -0.000 0.000 0.258 142 V C 2.087 178.173 176.094 -0.014 0.000 1.159 142 V CA 1.097 63.386 62.300 -0.017 0.000 1.125 142 V CB -0.678 31.125 31.823 -0.033 0.000 0.774 142 V HN 0.266 nan 8.190 nan 0.000 0.464 143 L N 1.750 122.962 121.223 -0.019 0.000 2.021 143 L HA -0.060 4.280 4.340 -0.000 0.000 0.215 143 L C 0.101 177.001 176.870 0.050 0.000 1.074 143 L CA 2.774 57.615 54.840 0.002 0.000 0.760 143 L CB -1.821 40.240 42.059 0.004 0.000 0.889 143 L HN 0.288 nan 8.230 nan 0.000 0.433 144 P HA -0.153 nan 4.420 nan 0.000 0.217 144 P C 1.440 178.788 177.300 0.080 0.000 1.148 144 P CA 2.024 65.169 63.100 0.075 0.000 0.828 144 P CB -0.135 31.600 31.700 0.059 0.000 0.783 145 V N -5.399 114.548 119.914 0.056 0.000 3.528 145 V HA 0.172 4.292 4.120 -0.000 0.000 0.294 145 V C 1.707 177.818 176.094 0.029 0.000 1.404 145 V CA 0.067 62.409 62.300 0.070 0.000 1.065 145 V CB -0.834 31.030 31.823 0.068 0.000 0.904 145 V HN -0.086 nan 8.190 nan 0.000 0.435 146 L N 1.653 122.872 121.223 -0.007 0.000 2.017 146 L HA 0.137 4.477 4.340 -0.000 0.000 0.208 146 L C -0.057 176.702 176.870 -0.185 0.000 1.073 146 L CA 2.437 57.246 54.840 -0.051 0.000 0.745 146 L CB -1.513 40.554 42.059 0.014 0.000 0.894 146 L HN 0.266 nan 8.230 nan 0.000 0.432 147 P HA -0.169 nan 4.420 nan 0.000 0.216 147 P C 1.275 178.286 177.300 -0.482 0.000 1.153 147 P CA 1.459 64.096 63.100 -0.772 0.000 0.848 147 P CB -0.056 30.558 31.700 -1.809 0.000 0.787 148 H N 0.105 119.023 119.070 -0.253 0.000 2.321 148 H HA -0.058 4.498 4.556 -0.000 0.000 0.300 148 H C 1.826 177.129 175.328 -0.041 0.000 1.087 148 H CA 1.953 58.023 56.048 0.036 0.000 1.319 148 H CB -0.836 29.002 29.762 0.127 0.000 1.379 148 H HN -0.060 nan 8.280 nan 0.000 0.501 149 A N 0.490 123.217 122.820 -0.156 0.000 1.908 149 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 149 A C 2.589 180.005 177.584 -0.280 0.000 1.181 149 A CA 1.689 53.602 52.037 -0.206 0.000 0.627 149 A CB -0.965 17.962 19.000 -0.122 0.000 0.818 149 A HN 0.478 nan 8.150 nan 0.000 0.445 150 L N 0.432 121.400 121.223 -0.425 0.000 2.093 150 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 150 L C 3.033 179.675 176.870 -0.381 0.000 1.085 150 L CA 1.487 55.958 54.840 -0.615 0.000 0.755 150 L CB -0.456 40.742 42.059 -1.434 0.000 0.904 150 L HN 0.630 nan 8.230 nan 0.000 0.435 151 S N 0.025 115.604 115.700 -0.202 0.000 2.382 151 S HA -0.165 4.304 4.470 -0.000 0.000 0.228 151 S C 1.926 176.521 174.600 -0.008 0.000 1.027 151 S CA 0.976 59.237 58.200 0.101 0.000 0.991 151 S CB -0.651 62.693 63.200 0.241 0.000 0.823 151 S HN 0.367 nan 8.310 nan 0.000 0.469 152 L N 0.832 121.972 121.223 -0.139 0.000 2.072 152 L HA -0.001 4.339 4.340 -0.000 0.000 0.205 152 L C 2.754 179.583 176.870 -0.069 0.000 1.079 152 L CA 0.872 55.642 54.840 -0.118 0.000 0.752 152 L CB -0.637 41.307 42.059 -0.190 0.000 0.906 152 L HN 0.241 nan 8.230 nan 0.000 0.436 153 V N -0.198 119.661 119.914 -0.091 0.000 2.307 153 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 153 V C 2.677 178.757 176.094 -0.023 0.000 1.045 153 V CA 2.371 64.634 62.300 -0.061 0.000 1.024 153 V CB -0.815 30.956 31.823 -0.087 0.000 0.651 153 V HN 0.667 nan 8.190 nan 0.000 0.449 154 T N -3.027 111.524 114.554 -0.006 0.000 3.054 154 T HA 0.253 4.603 4.350 -0.000 0.000 0.259 154 T C 1.663 176.406 174.700 0.072 0.000 1.092 154 T CA 1.203 63.335 62.100 0.055 0.000 1.121 154 T CB 0.575 69.523 68.868 0.133 0.000 0.912 154 T HN 0.982 nan 8.240 nan 0.000 0.489 155 G N 1.525 110.366 108.800 0.069 0.000 2.176 155 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.253 155 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.253 155 G C -0.015 174.942 174.900 0.095 0.000 0.979 155 G CA 0.138 45.278 45.100 0.066 0.000 0.641 155 G HN 0.680 nan 8.290 nan 0.000 0.530 156 K N 2.266 122.756 120.400 0.150 0.000 2.297 156 K HA 0.415 4.735 4.320 -0.000 0.000 0.286 156 K C -1.898 174.813 176.600 0.185 0.000 1.053 156 K CA -1.366 55.008 56.287 0.145 0.000 0.940 156 K CB 1.341 33.933 32.500 0.153 0.000 1.019 156 K HN 0.196 nan 8.250 nan 0.000 0.475 157 P HA 0.014 nan 4.420 nan 0.000 0.270 157 P C -1.097 176.344 177.300 0.235 0.000 1.223 157 P CA -0.159 63.031 63.100 0.149 0.000 0.785 157 P CB 0.493 32.234 31.700 0.069 0.000 0.923 158 W N 2.275 123.599 121.300 0.041 0.000 3.827 158 W HA 0.353 5.013 4.660 -0.000 0.000 0.307 158 W C -0.505 176.039 176.519 0.041 0.000 1.204 158 W CA -0.804 56.559 57.345 0.029 0.000 1.250 158 W CB 1.215 30.758 29.460 0.140 0.000 1.281 158 W HN 0.326 nan 8.180 nan 0.000 0.494 159 K N 0.000 119.906 120.400 -0.823 0.000 2.780 159 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 159 K CA 0.000 55.803 56.287 -0.806 0.000 0.838 159 K CB 0.000 32.154 32.500 -0.576 0.000 1.064 159 K HN 0.000 nan 8.250 nan 0.000 0.543