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 3ihf_1_D DATA FIRST_RESID 2 DATA SEQUENCE SQSNRELVVD FLSYKLSQKG YSWSQFSDXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XSSLDAREVI PMAAVKQALR EAGDEFELRY DATA SEQUENCE RRAFSDLTSQ LHITPGTAYQ SFEQVVNELF RDGVNWGAIV AFFSFGGALC DATA SEQUENCE VESVDKEMQV LVSRIASWMA TYLNDHLEPW IQENGGWDTF VDLYG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.649 174.600 0.081 0.000 1.055 2 S CA 0.000 58.252 58.200 0.086 0.000 1.107 2 S CB 0.000 63.272 63.200 0.120 0.000 0.593 3 Q N 1.944 121.778 119.800 0.058 0.000 2.291 3 Q HA -0.114 4.226 4.340 -0.000 0.000 0.206 3 Q C 1.670 177.697 176.000 0.045 0.000 0.976 3 Q CA 2.069 57.898 55.803 0.044 0.000 0.875 3 Q CB -0.061 28.694 28.738 0.028 0.000 0.927 3 Q HN 0.718 nan 8.270 nan 0.000 0.450 4 S N -0.708 115.025 115.700 0.056 0.000 2.486 4 S HA 0.036 4.506 4.470 -0.000 0.000 0.220 4 S C 1.427 176.058 174.600 0.051 0.000 1.011 4 S CA 0.308 58.531 58.200 0.038 0.000 0.921 4 S CB -0.024 63.197 63.200 0.034 0.000 0.785 4 S HN 0.356 nan 8.310 nan 0.000 0.517 5 N N 2.140 120.915 118.700 0.126 0.000 2.270 5 N HA 0.008 4.747 4.740 -0.000 0.000 0.181 5 N C 1.781 177.398 175.510 0.178 0.000 1.016 5 N CA 0.897 54.067 53.050 0.199 0.000 0.870 5 N CB -0.514 38.142 38.487 0.282 0.000 0.979 5 N HN 0.588 nan 8.380 nan 0.000 0.431 6 R N 1.287 121.864 120.500 0.128 0.000 2.073 6 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 6 R C 1.940 178.286 176.300 0.076 0.000 1.134 6 R CA 1.370 57.534 56.100 0.106 0.000 0.952 6 R CB -0.066 30.276 30.300 0.070 0.000 0.850 6 R HN 0.255 nan 8.270 nan 0.000 0.433 7 E N 0.302 120.524 120.200 0.037 0.000 2.051 7 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 7 E C 2.081 178.682 176.600 0.001 0.000 0.991 7 E CA 1.453 57.849 56.400 -0.006 0.000 0.799 7 E CB -0.069 29.615 29.700 -0.027 0.000 0.748 7 E HN 0.371 nan 8.360 nan 0.000 0.449 8 L N 0.231 121.451 121.223 -0.004 0.000 2.079 8 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 8 L C 2.524 179.515 176.870 0.201 0.000 1.081 8 L CA 0.780 55.609 54.840 -0.018 0.000 0.752 8 L CB -0.462 41.504 42.059 -0.155 0.000 0.896 8 L HN 0.102 nan 8.230 nan 0.000 0.433 9 V N -0.822 119.278 119.914 0.310 0.000 2.295 9 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 9 V C 2.367 178.649 176.094 0.314 0.000 1.049 9 V CA 1.516 64.053 62.300 0.395 0.000 1.024 9 V CB -0.069 31.913 31.823 0.265 0.000 0.648 9 V HN 0.189 nan 8.190 nan 0.000 0.447 10 V N 0.218 120.226 119.914 0.158 0.000 2.379 10 V HA -0.240 3.879 4.120 -0.000 0.000 0.245 10 V C 2.376 178.490 176.094 0.035 0.000 1.044 10 V CA 2.227 64.536 62.300 0.015 0.000 1.036 10 V CB -0.594 31.089 31.823 -0.233 0.000 0.664 10 V HN 0.689 nan 8.190 nan 0.000 0.453 11 D N -0.679 119.750 120.400 0.048 0.000 2.178 11 D HA -0.224 4.416 4.640 -0.000 0.000 0.201 11 D C 2.019 178.413 176.300 0.157 0.000 0.980 11 D CA 1.411 55.441 54.000 0.051 0.000 0.842 11 D CB 0.108 40.909 40.800 0.002 0.000 0.948 11 D HN 0.473 nan 8.370 nan 0.000 0.472 12 F N 0.857 120.877 119.950 0.116 0.000 2.262 12 F HA 0.092 4.619 4.527 -0.000 0.000 0.292 12 F C 2.156 178.113 175.800 0.263 0.000 1.081 12 F CA 0.411 58.506 58.000 0.158 0.000 1.355 12 F CB -0.202 38.872 39.000 0.123 0.000 1.069 12 F HN -0.151 nan 8.300 nan 0.000 0.506 13 L N 0.102 121.556 121.223 0.386 0.000 2.056 13 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 13 L C 2.781 179.818 176.870 0.277 0.000 1.078 13 L CA 1.476 56.501 54.840 0.308 0.000 0.749 13 L CB -0.976 41.340 42.059 0.429 0.000 0.901 13 L HN 0.332 nan 8.230 nan 0.000 0.433 14 S N -0.853 115.067 115.700 0.367 0.000 2.402 14 S HA -0.273 4.197 4.470 -0.000 0.000 0.229 14 S C 2.053 176.758 174.600 0.175 0.000 1.021 14 S CA 0.859 59.252 58.200 0.322 0.000 0.974 14 S CB -0.830 62.514 63.200 0.240 0.000 0.800 14 S HN 0.482 nan 8.310 nan 0.000 0.484 15 Y N 2.611 122.898 120.300 -0.021 0.000 2.274 15 Y HA -0.021 4.529 4.550 -0.000 0.000 0.290 15 Y C 2.187 178.003 175.900 -0.139 0.000 1.145 15 Y CA 1.659 59.703 58.100 -0.093 0.000 1.203 15 Y CB -0.174 38.199 38.460 -0.146 0.000 0.984 15 Y HN 0.087 nan 8.280 nan 0.000 0.533 16 K N 0.250 120.524 120.400 -0.210 0.000 2.103 16 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 16 K C 2.160 178.681 176.600 -0.132 0.000 1.052 16 K CA 1.094 57.211 56.287 -0.284 0.000 0.945 16 K CB -0.594 31.758 32.500 -0.247 0.000 0.722 16 K HN 0.410 nan 8.250 nan 0.000 0.443 17 L N 1.354 122.564 121.223 -0.022 0.000 1.970 17 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 17 L C 2.705 179.599 176.870 0.041 0.000 1.071 17 L CA 2.016 56.894 54.840 0.064 0.000 0.751 17 L CB -0.812 41.304 42.059 0.096 0.000 0.889 17 L HN 0.252 nan 8.230 nan 0.000 0.432 18 S N -0.833 114.861 115.700 -0.010 0.000 2.382 18 S HA -0.311 4.159 4.470 -0.000 0.000 0.228 18 S C 1.935 176.451 174.600 -0.140 0.000 1.027 18 S CA 1.430 59.602 58.200 -0.047 0.000 0.991 18 S CB -0.545 62.648 63.200 -0.012 0.000 0.823 18 S HN 0.496 nan 8.310 nan 0.000 0.469 19 Q N 1.196 120.841 119.800 -0.258 0.000 2.152 19 Q HA -0.160 4.180 4.340 -0.000 0.000 0.206 19 Q C 1.203 177.087 176.000 -0.194 0.000 0.985 19 Q CA 1.395 57.018 55.803 -0.300 0.000 0.863 19 Q CB -0.097 28.337 28.738 -0.507 0.000 0.904 19 Q HN 0.427 nan 8.270 nan 0.000 0.422 20 K N -0.980 119.325 120.400 -0.158 0.000 2.458 20 K HA 0.110 4.430 4.320 -0.000 0.000 0.194 20 K C 0.830 177.196 176.600 -0.389 0.000 1.024 20 K CA 0.754 56.937 56.287 -0.173 0.000 1.108 20 K CB 0.725 33.216 32.500 -0.014 0.000 0.846 20 K HN 0.438 nan 8.250 nan 0.000 0.518 21 G N 1.093 109.709 108.800 -0.308 0.000 2.132 21 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.234 21 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.234 21 G C -0.347 174.307 174.900 -0.410 0.000 0.989 21 G CA -0.010 44.876 45.100 -0.357 0.000 0.676 21 G HN 0.222 nan 8.290 nan 0.000 0.522 22 Y N 0.582 120.853 120.300 -0.050 0.000 2.675 22 Y HA 0.780 5.330 4.550 -0.000 0.000 0.328 22 Y C 0.858 176.741 175.900 -0.028 0.000 1.092 22 Y CA -0.590 57.481 58.100 -0.049 0.000 1.190 22 Y CB 1.754 40.172 38.460 -0.071 0.000 1.350 22 Y HN 0.427 nan 8.280 nan 0.000 0.525 23 S N -1.006 114.797 115.700 0.172 0.000 2.667 23 S HA 0.217 4.687 4.470 -0.000 0.000 0.292 23 S C 0.081 174.742 174.600 0.101 0.000 1.126 23 S CA -1.016 57.263 58.200 0.132 0.000 0.881 23 S CB 1.391 64.657 63.200 0.110 0.000 1.132 23 S HN 0.905 nan 8.310 nan 0.000 0.492 24 W N 1.755 123.041 121.300 -0.022 0.000 2.354 24 W HA 0.017 4.677 4.660 -0.000 0.000 0.315 24 W C 0.872 177.341 176.519 -0.084 0.000 1.206 24 W CA 2.073 59.388 57.345 -0.049 0.000 1.290 24 W CB -0.428 29.013 29.460 -0.032 0.000 1.152 24 W HN 0.707 nan 8.180 nan 0.000 0.489 25 S N -0.763 115.024 115.700 0.145 0.000 2.689 25 S HA 0.164 4.633 4.470 -0.000 0.000 0.306 25 S C 0.803 175.310 174.600 -0.156 0.000 1.104 25 S CA -0.182 58.015 58.200 -0.004 0.000 0.973 25 S CB 1.633 64.918 63.200 0.141 0.000 1.121 25 S HN 0.304 nan 8.310 nan 0.000 0.523 26 Q N 0.587 120.139 119.800 -0.412 0.000 2.364 26 Q HA 0.011 4.351 4.340 -0.000 0.000 0.207 26 Q C -0.019 175.712 176.000 -0.449 0.000 0.970 26 Q CA 1.545 57.040 55.803 -0.513 0.000 0.888 26 Q CB -0.437 27.921 28.738 -0.633 0.000 0.951 26 Q HN 0.717 nan 8.270 nan 0.000 0.469 27 F N 0.460 120.434 119.950 0.039 0.000 2.688 27 F HA 0.324 4.851 4.527 -0.000 0.000 0.310 27 F C 1.192 177.019 175.800 0.046 0.000 1.098 27 F CA -0.424 57.597 58.000 0.036 0.000 1.228 27 F CB 0.388 39.405 39.000 0.029 0.000 1.042 27 F HN 0.034 nan 8.300 nan 0.000 0.557 28 S N -1.475 114.327 115.700 0.170 0.000 2.727 28 S HA 0.018 4.488 4.470 -0.000 0.000 0.226 28 S C 0.121 174.786 174.600 0.109 0.000 0.963 28 S CA -0.069 58.219 58.200 0.147 0.000 0.950 28 S CB -0.668 62.632 63.200 0.167 0.000 0.779 28 S HN 0.144 nan 8.310 nan 0.000 0.532 74 S N 0.756 116.461 115.700 0.008 0.000 2.558 74 S HA 0.207 4.677 4.470 -0.000 0.000 0.293 74 S C 0.402 175.007 174.600 0.009 0.000 1.292 74 S CA -0.345 57.861 58.200 0.009 0.000 1.063 74 S CB -0.450 62.757 63.200 0.012 0.000 0.831 74 S HN 0.738 nan 8.310 nan 0.000 0.499 75 L N 2.751 123.979 121.223 0.008 0.000 2.529 75 L HA -0.011 4.329 4.340 -0.000 0.000 0.287 75 L C 1.400 178.275 176.870 0.009 0.000 1.241 75 L CA 0.210 55.055 54.840 0.008 0.000 0.857 75 L CB 0.401 42.465 42.059 0.008 0.000 1.113 75 L HN 0.596 nan 8.230 nan 0.000 0.504 76 D N 2.661 123.066 120.400 0.008 0.000 2.149 76 D HA -0.112 4.527 4.640 -0.000 0.000 0.198 76 D C 0.642 176.948 176.300 0.010 0.000 0.990 76 D CA 1.436 55.442 54.000 0.009 0.000 0.839 76 D CB 0.012 40.817 40.800 0.008 0.000 0.948 76 D HN 0.672 nan 8.370 nan 0.000 0.460 77 A N 0.927 123.753 122.820 0.010 0.000 2.797 77 A HA 0.390 4.710 4.320 -0.000 0.000 0.296 77 A C 0.102 177.694 177.584 0.013 0.000 1.580 77 A CA 0.254 52.298 52.037 0.011 0.000 1.277 77 A CB -0.414 18.591 19.000 0.009 0.000 1.101 77 A HN 0.201 nan 8.150 nan 0.000 0.562 78 R N -0.135 120.374 120.500 0.015 0.000 5.082 78 R HA 0.077 4.416 4.340 -0.000 0.000 0.241 78 R C -2.019 174.295 176.300 0.022 0.000 0.927 78 R CA -0.535 55.575 56.100 0.018 0.000 1.151 78 R CB 0.278 30.588 30.300 0.016 0.000 1.325 78 R HN 0.566 nan 8.270 nan 0.000 0.636 79 E N 1.299 121.515 120.200 0.027 0.000 2.263 79 E HA 0.569 4.919 4.350 -0.000 0.000 0.268 79 E C -1.561 175.065 176.600 0.045 0.000 0.884 79 E CA -0.542 55.879 56.400 0.035 0.000 0.766 79 E CB 2.092 31.814 29.700 0.036 0.000 1.196 79 E HN 0.478 nan 8.360 nan 0.000 0.416 80 V N 0.258 120.203 119.914 0.051 0.000 3.147 80 V HA 0.580 4.700 4.120 -0.000 0.000 0.306 80 V C -0.463 175.678 176.094 0.078 0.000 1.209 80 V CA -1.281 61.056 62.300 0.062 0.000 1.023 80 V CB 1.467 33.318 31.823 0.046 0.000 1.059 80 V HN 0.462 nan 8.190 nan 0.000 0.435 81 I N 3.792 124.420 120.570 0.097 0.000 2.769 81 I HA 0.195 4.365 4.170 -0.000 0.000 0.285 81 I C -1.044 175.115 176.117 0.068 0.000 1.173 81 I CA -1.209 60.161 61.300 0.117 0.000 1.389 81 I CB -0.491 37.581 38.000 0.120 0.000 1.404 81 I HN 0.577 nan 8.210 nan 0.000 0.544 82 P HA -0.293 nan 4.420 nan 0.000 0.216 82 P C 1.388 178.696 177.300 0.013 0.000 1.167 82 P CA 1.552 64.677 63.100 0.042 0.000 0.933 82 P CB 0.036 31.766 31.700 0.051 0.000 0.793 83 M N -5.218 114.378 119.600 -0.007 0.000 3.014 83 M HA -0.211 4.269 4.480 -0.000 0.000 0.212 83 M C 1.013 177.273 176.300 -0.066 0.000 0.581 83 M CA 1.527 56.796 55.300 -0.053 0.000 0.811 83 M CB -2.016 30.559 32.600 -0.041 0.000 2.893 83 M HN -0.006 nan 8.290 nan 0.000 0.294 84 A N -0.579 122.215 122.820 -0.043 0.000 2.063 84 A HA 0.745 5.065 4.320 -0.000 0.000 0.211 84 A C 1.997 179.556 177.584 -0.042 0.000 1.177 84 A CA 1.329 53.337 52.037 -0.047 0.000 0.759 84 A CB -0.573 18.407 19.000 -0.034 0.000 0.857 84 A HN 1.120 nan 8.150 nan 0.000 0.468 85 A N -0.373 122.433 122.820 -0.024 0.000 2.016 85 A HA 0.171 4.491 4.320 -0.000 0.000 0.217 85 A C 2.056 179.644 177.584 0.008 0.000 1.162 85 A CA 1.372 53.404 52.037 -0.008 0.000 0.662 85 A CB -0.556 18.447 19.000 0.005 0.000 0.812 85 A HN 0.266 nan 8.150 nan 0.000 0.450 86 V N 0.346 120.256 119.914 -0.006 0.000 2.307 86 V HA -0.275 3.845 4.120 -0.000 0.000 0.245 86 V C 2.410 178.449 176.094 -0.092 0.000 1.045 86 V CA 2.359 64.651 62.300 -0.014 0.000 1.024 86 V CB -0.686 31.029 31.823 -0.180 0.000 0.651 86 V HN 0.538 nan 8.190 nan 0.000 0.449 87 K N -0.217 120.095 120.400 -0.147 0.000 2.074 87 K HA -0.295 4.025 4.320 -0.000 0.000 0.209 87 K C 2.267 178.805 176.600 -0.103 0.000 1.048 87 K CA 2.016 58.216 56.287 -0.145 0.000 0.926 87 K CB -0.191 32.235 32.500 -0.124 0.000 0.713 87 K HN 0.400 nan 8.250 nan 0.000 0.444 88 Q N 0.515 120.271 119.800 -0.074 0.000 2.096 88 Q HA 0.004 4.344 4.340 -0.000 0.000 0.197 88 Q C 1.886 177.875 176.000 -0.019 0.000 0.964 88 Q CA 1.546 57.302 55.803 -0.078 0.000 0.838 88 Q CB -0.170 28.532 28.738 -0.059 0.000 0.906 88 Q HN 0.271 nan 8.270 nan 0.000 0.444 89 A N 0.336 123.179 122.820 0.039 0.000 1.940 89 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 89 A C 1.955 179.676 177.584 0.229 0.000 1.176 89 A CA 1.490 53.582 52.037 0.091 0.000 0.631 89 A CB -0.787 18.237 19.000 0.040 0.000 0.814 89 A HN 0.462 nan 8.150 nan 0.000 0.446 90 L N -0.143 121.235 121.223 0.258 0.000 2.056 90 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 90 L C 2.455 179.474 176.870 0.247 0.000 1.078 90 L CA 1.709 56.633 54.840 0.141 0.000 0.749 90 L CB -0.840 41.037 42.059 -0.303 0.000 0.901 90 L HN 0.364 nan 8.230 nan 0.000 0.433 91 R N -0.420 120.166 120.500 0.145 0.000 2.094 91 R HA -0.230 4.110 4.340 -0.000 0.000 0.239 91 R C 2.148 178.562 176.300 0.190 0.000 1.137 91 R CA 2.107 58.216 56.100 0.015 0.000 0.943 91 R CB -0.425 29.554 30.300 -0.536 0.000 0.850 91 R HN 0.495 nan 8.270 nan 0.000 0.433 92 E N 0.009 120.295 120.200 0.142 0.000 2.072 92 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 92 E C 2.049 178.813 176.600 0.274 0.000 0.985 92 E CA 1.068 57.576 56.400 0.179 0.000 0.801 92 E CB -0.086 29.685 29.700 0.117 0.000 0.750 92 E HN 0.379 nan 8.360 nan 0.000 0.452 93 A N 0.973 123.981 122.820 0.314 0.000 1.902 93 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 93 A C 2.404 180.259 177.584 0.452 0.000 1.181 93 A CA 1.722 53.998 52.037 0.399 0.000 0.623 93 A CB -1.183 18.001 19.000 0.307 0.000 0.818 93 A HN 0.375 nan 8.150 nan 0.000 0.443 94 G N -0.219 108.874 108.800 0.487 0.000 2.440 94 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 94 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 94 G C 1.160 176.397 174.900 0.562 0.000 1.154 94 G CA 1.267 46.752 45.100 0.641 0.000 0.767 94 G HN 0.460 nan 8.290 nan 0.000 0.552 95 D N 0.444 121.110 120.400 0.443 0.000 2.117 95 D HA -0.047 4.593 4.640 -0.000 0.000 0.198 95 D C 2.491 178.966 176.300 0.292 0.000 0.982 95 D CA 0.689 54.890 54.000 0.334 0.000 0.828 95 D CB -0.135 40.831 40.800 0.277 0.000 0.967 95 D HN 0.214 nan 8.370 nan 0.000 0.464 96 E N 0.023 120.401 120.200 0.298 0.000 2.106 96 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 96 E C 2.006 178.749 176.600 0.238 0.000 0.984 96 E CA 0.220 56.757 56.400 0.228 0.000 0.806 96 E CB -0.394 29.445 29.700 0.232 0.000 0.750 96 E HN 0.313 nan 8.360 nan 0.000 0.458 97 F N 2.181 122.285 119.950 0.257 0.000 2.102 97 F HA -0.192 4.335 4.527 0.000 0.000 0.298 97 F C 2.423 178.386 175.800 0.272 0.000 1.105 97 F CA 2.008 60.194 58.000 0.310 0.000 1.239 97 F CB -0.059 39.183 39.000 0.404 0.000 0.991 97 F HN 0.000 nan 8.300 nan 0.000 0.474 98 E N 0.274 120.761 120.200 0.478 0.000 2.106 98 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 98 E C 2.188 178.843 176.600 0.091 0.000 0.984 98 E CA 1.345 57.935 56.400 0.318 0.000 0.806 98 E CB -0.298 29.621 29.700 0.365 0.000 0.750 98 E HN 0.550 nan 8.360 nan 0.000 0.458 99 L N 0.306 121.570 121.223 0.068 0.000 2.275 99 L HA -0.097 4.243 4.340 -0.000 0.000 0.215 99 L C 2.666 179.465 176.870 -0.120 0.000 1.119 99 L CA 0.922 55.758 54.840 -0.006 0.000 0.790 99 L CB -0.194 41.877 42.059 0.020 0.000 0.919 99 L HN 0.073 nan 8.230 nan 0.000 0.443 100 R N -0.211 120.134 120.500 -0.257 0.000 2.140 100 R HA -0.059 4.281 4.340 -0.000 0.000 0.213 100 R C -0.092 175.802 176.300 -0.675 0.000 1.059 100 R CA 0.926 56.719 56.100 -0.513 0.000 1.000 100 R CB 0.038 29.919 30.300 -0.699 0.000 0.910 100 R HN 0.157 nan 8.270 nan 0.000 0.455 101 Y N 0.914 121.009 120.300 -0.342 0.000 2.915 101 Y HA 0.397 4.947 4.550 -0.000 0.000 0.350 101 Y C 0.968 176.727 175.900 -0.234 0.000 1.061 101 Y CA -1.041 56.844 58.100 -0.357 0.000 1.179 101 Y CB 0.754 38.838 38.460 -0.627 0.000 1.180 101 Y HN -0.023 nan 8.280 nan 0.000 0.605 102 R N 1.717 122.190 120.500 -0.046 0.000 2.191 102 R HA -0.334 4.006 4.340 -0.000 0.000 0.248 102 R C 2.014 178.311 176.300 -0.005 0.000 1.127 102 R CA 3.128 59.220 56.100 -0.012 0.000 0.943 102 R CB 0.080 30.371 30.300 -0.015 0.000 0.891 102 R HN 0.737 nan 8.270 nan 0.000 0.439 103 R N 0.387 120.876 120.500 -0.019 0.000 2.094 103 R HA -0.026 4.314 4.340 -0.000 0.000 0.239 103 R C 1.111 177.351 176.300 -0.101 0.000 1.137 103 R CA 1.064 57.139 56.100 -0.041 0.000 0.943 103 R CB -1.044 29.230 30.300 -0.043 0.000 0.850 103 R HN 0.246 nan 8.270 nan 0.000 0.433 104 A N 0.882 123.540 122.820 -0.271 0.000 2.586 104 A HA 0.200 4.520 4.320 -0.000 0.000 0.231 104 A C -0.052 177.263 177.584 -0.448 0.000 1.055 104 A CA 0.440 52.095 52.037 -0.636 0.000 0.756 104 A CB -0.396 17.836 19.000 -1.281 0.000 0.988 104 A HN 0.575 nan 8.150 nan 0.000 0.509 105 F N -0.530 119.445 119.950 0.041 0.000 2.427 105 F HA -0.299 4.228 4.527 -0.000 0.000 0.567 105 F C 2.034 177.891 175.800 0.096 0.000 0.511 105 F CA 0.968 59.005 58.000 0.063 0.000 1.311 105 F CB -2.380 36.789 39.000 0.283 0.000 2.049 105 F HN 0.483 nan 8.300 nan 0.000 0.259 106 S N 0.553 116.373 115.700 0.200 0.000 2.378 106 S HA -0.290 4.180 4.470 -0.000 0.000 0.229 106 S C 1.574 176.241 174.600 0.112 0.000 1.052 106 S CA 1.994 60.277 58.200 0.138 0.000 1.084 106 S CB -0.430 62.814 63.200 0.073 0.000 0.950 106 S HN 0.611 nan 8.310 nan 0.000 0.440 107 D N 1.061 121.502 120.400 0.069 0.000 2.078 107 D HA -0.076 4.564 4.640 -0.000 0.000 0.193 107 D C 1.972 178.298 176.300 0.045 0.000 0.990 107 D CA 0.938 54.960 54.000 0.036 0.000 0.827 107 D CB -0.324 40.474 40.800 -0.005 0.000 0.975 107 D HN 0.178 nan 8.370 nan 0.000 0.451 108 L N 1.224 122.470 121.223 0.038 0.000 2.042 108 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 108 L C 2.636 179.600 176.870 0.158 0.000 1.076 108 L CA 1.595 56.415 54.840 -0.033 0.000 0.749 108 L CB -1.467 40.386 42.059 -0.344 0.000 0.893 108 L HN 0.030 nan 8.230 nan 0.000 0.432 109 T N -1.315 113.418 114.554 0.298 0.000 2.701 109 T HA -0.128 4.222 4.350 -0.000 0.000 0.263 109 T C 2.091 176.913 174.700 0.204 0.000 1.040 109 T CA 1.550 63.842 62.100 0.320 0.000 1.147 109 T CB -0.223 68.832 68.868 0.312 0.000 0.865 109 T HN 0.240 nan 8.240 nan 0.000 0.426 110 S N 1.413 117.207 115.700 0.157 0.000 2.387 110 S HA -0.183 4.287 4.470 -0.000 0.000 0.230 110 S C 2.218 176.889 174.600 0.119 0.000 1.035 110 S CA 1.131 59.406 58.200 0.125 0.000 1.014 110 S CB -0.376 62.872 63.200 0.080 0.000 0.836 110 S HN 0.519 nan 8.310 nan 0.000 0.466 111 Q N 0.271 120.131 119.800 0.100 0.000 2.050 111 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 111 Q C 2.272 178.336 176.000 0.107 0.000 0.980 111 Q CA 1.095 56.941 55.803 0.073 0.000 0.840 111 Q CB -0.273 28.485 28.738 0.032 0.000 0.898 111 Q HN 0.471 nan 8.270 nan 0.000 0.424 112 L N -0.282 121.033 121.223 0.153 0.000 2.005 112 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 112 L C 0.892 177.878 176.870 0.194 0.000 1.072 112 L CA 1.026 55.964 54.840 0.163 0.000 0.744 112 L CB -0.289 41.898 42.059 0.213 0.000 0.895 112 L HN 0.577 nan 8.230 nan 0.000 0.433 113 H N 0.665 119.782 119.070 0.079 0.000 2.680 113 H HA -0.210 4.345 4.556 -0.000 0.000 0.328 113 H C -0.025 175.338 175.328 0.058 0.000 1.139 113 H CA 0.024 56.106 56.048 0.057 0.000 1.124 113 H CB -1.303 28.484 29.762 0.042 0.000 1.584 113 H HN 0.328 nan 8.280 nan 0.000 0.410 114 I N 3.191 123.695 120.570 -0.110 0.000 2.618 114 I HA 0.060 4.230 4.170 -0.000 0.000 0.284 114 I C 0.869 176.858 176.117 -0.212 0.000 1.146 114 I CA 1.184 62.434 61.300 -0.082 0.000 1.425 114 I CB 0.565 38.577 38.000 0.019 0.000 1.383 114 I HN 0.596 nan 8.210 nan 0.000 0.562 115 T N 3.404 117.878 114.554 -0.134 0.000 2.864 115 T HA 0.485 4.835 4.350 -0.000 0.000 0.289 115 T C -2.206 172.475 174.700 -0.031 0.000 1.082 115 T CA -1.441 60.588 62.100 -0.118 0.000 1.009 115 T CB 1.471 70.267 68.868 -0.121 0.000 1.234 115 T HN 0.288 nan 8.240 nan 0.000 0.526 116 P HA 0.115 nan 4.420 nan 0.000 0.229 116 P C 1.373 178.688 177.300 0.025 0.000 1.150 116 P CA 0.743 63.832 63.100 -0.018 0.000 0.765 116 P CB -0.332 31.346 31.700 -0.036 0.000 0.783 117 G N -1.591 107.227 108.800 0.030 0.000 2.777 117 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.211 117 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.211 117 G C 0.404 175.354 174.900 0.082 0.000 1.149 117 G CA 0.140 45.271 45.100 0.052 0.000 0.785 117 G HN 0.191 nan 8.290 nan 0.000 0.536 118 T N 1.698 116.323 114.554 0.119 0.000 2.851 118 T HA 0.538 4.888 4.350 -0.000 0.000 0.298 118 T C 0.458 175.257 174.700 0.164 0.000 0.977 118 T CA -0.007 62.171 62.100 0.130 0.000 1.126 118 T CB 1.599 70.576 68.868 0.181 0.000 0.916 118 T HN 0.303 nan 8.240 nan 0.000 0.529 119 A N 2.459 125.278 122.820 -0.001 0.000 2.279 119 A HA 0.484 4.804 4.320 -0.000 0.000 0.303 119 A C 0.910 178.228 177.584 -0.442 0.000 1.108 119 A CA -0.754 51.247 52.037 -0.060 0.000 0.830 119 A CB 0.156 19.146 19.000 -0.016 0.000 1.106 119 A HN 0.959 nan 8.150 nan 0.000 0.493 120 Y N 0.362 120.287 120.300 -0.625 0.000 2.114 120 Y HA -0.297 4.253 4.550 -0.000 0.000 0.282 120 Y C 2.313 177.976 175.900 -0.396 0.000 1.165 120 Y CA 2.756 60.299 58.100 -0.928 0.000 1.148 120 Y CB -0.293 37.843 38.460 -0.539 0.000 0.972 120 Y HN 0.811 nan 8.280 nan 0.000 0.504 121 Q N -0.305 119.313 119.800 -0.303 0.000 2.096 121 Q HA -0.250 4.090 4.340 -0.000 0.000 0.208 121 Q C 2.417 178.244 176.000 -0.288 0.000 0.993 121 Q CA 2.338 57.983 55.803 -0.264 0.000 0.862 121 Q CB -0.330 28.357 28.738 -0.085 0.000 0.915 121 Q HN 0.480 nan 8.270 nan 0.000 0.416 122 S N 0.501 116.056 115.700 -0.242 0.000 2.359 122 S HA -0.175 4.295 4.470 -0.000 0.000 0.224 122 S C 1.508 176.008 174.600 -0.166 0.000 1.035 122 S CA 1.286 59.386 58.200 -0.166 0.000 1.018 122 S CB -0.452 62.685 63.200 -0.105 0.000 0.876 122 S HN 0.403 nan 8.310 nan 0.000 0.448 123 F N 2.356 122.046 119.950 -0.434 0.000 2.095 123 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 123 F C 2.412 178.037 175.800 -0.290 0.000 1.104 123 F CA 1.955 59.769 58.000 -0.309 0.000 1.232 123 F CB -0.453 38.284 39.000 -0.439 0.000 0.987 123 F HN 0.213 nan 8.300 nan 0.000 0.475 124 E N -0.130 119.822 120.200 -0.413 0.000 2.097 124 E HA -0.348 4.002 4.350 -0.000 0.000 0.196 124 E C 2.300 178.773 176.600 -0.212 0.000 1.000 124 E CA 1.682 57.884 56.400 -0.330 0.000 0.804 124 E CB -0.330 29.074 29.700 -0.493 0.000 0.740 124 E HN 0.670 nan 8.360 nan 0.000 0.454 125 Q N -0.042 119.637 119.800 -0.202 0.000 2.020 125 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 125 Q C 2.270 178.176 176.000 -0.156 0.000 0.982 125 Q CA 2.047 57.767 55.803 -0.138 0.000 0.838 125 Q CB 0.083 28.758 28.738 -0.106 0.000 0.899 125 Q HN 0.216 nan 8.270 nan 0.000 0.423 126 V N -0.018 119.787 119.914 -0.183 0.000 2.287 126 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 126 V C 2.289 178.178 176.094 -0.342 0.000 1.053 126 V CA 1.663 63.836 62.300 -0.211 0.000 1.027 126 V CB -0.574 31.174 31.823 -0.125 0.000 0.646 126 V HN 0.274 nan 8.190 nan 0.000 0.447 127 V N 0.510 120.145 119.914 -0.466 0.000 2.515 127 V HA -0.268 3.852 4.120 -0.000 0.000 0.250 127 V C 2.096 178.030 176.094 -0.266 0.000 1.058 127 V CA 2.171 64.148 62.300 -0.539 0.000 1.064 127 V CB -1.174 30.075 31.823 -0.957 0.000 0.675 127 V HN 0.639 nan 8.190 nan 0.000 0.461 128 N N -0.042 118.578 118.700 -0.133 0.000 2.192 128 N HA -0.213 4.527 4.740 -0.000 0.000 0.188 128 N C 1.769 177.256 175.510 -0.038 0.000 1.013 128 N CA 1.310 54.360 53.050 -0.000 0.000 0.863 128 N CB -0.077 38.390 38.487 -0.034 0.000 0.990 128 N HN 0.536 nan 8.380 nan 0.000 0.430 129 E N 0.676 120.797 120.200 -0.131 0.000 2.106 129 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 129 E C 1.975 178.446 176.600 -0.214 0.000 0.984 129 E CA 0.648 56.957 56.400 -0.152 0.000 0.806 129 E CB -0.194 29.411 29.700 -0.159 0.000 0.750 129 E HN 0.301 nan 8.360 nan 0.000 0.458 130 L N -0.193 120.820 121.223 -0.350 0.000 2.127 130 L HA -0.146 4.194 4.340 -0.000 0.000 0.211 130 L C 1.656 178.185 176.870 -0.567 0.000 1.089 130 L CA 1.398 55.929 54.840 -0.515 0.000 0.757 130 L CB -0.629 40.936 42.059 -0.824 0.000 0.899 130 L HN 0.047 nan 8.230 nan 0.000 0.434 131 F N -0.512 119.328 119.950 -0.184 0.000 2.730 131 F HA 0.183 4.710 4.527 -0.000 0.000 0.295 131 F C 1.915 177.633 175.800 -0.136 0.000 1.143 131 F CA -0.414 57.483 58.000 -0.172 0.000 1.367 131 F CB -0.542 38.342 39.000 -0.193 0.000 0.970 131 F HN 0.067 nan 8.300 nan 0.000 0.514 132 R N -0.198 120.287 120.500 -0.026 0.000 2.105 132 R HA -0.141 4.199 4.340 -0.000 0.000 0.239 132 R C 0.778 177.067 176.300 -0.018 0.000 1.135 132 R CA 1.914 57.999 56.100 -0.025 0.000 0.967 132 R CB -0.497 29.772 30.300 -0.052 0.000 0.861 132 R HN 0.224 nan 8.270 nan 0.000 0.442 133 D N 0.762 121.146 120.400 -0.027 0.000 2.328 133 D HA 0.162 4.802 4.640 -0.000 0.000 0.221 133 D C 0.464 176.755 176.300 -0.014 0.000 1.072 133 D CA 0.971 54.960 54.000 -0.019 0.000 0.850 133 D CB 0.809 41.595 40.800 -0.023 0.000 0.922 133 D HN 0.512 nan 8.370 nan 0.000 0.516 134 G N -0.085 108.711 108.800 -0.007 0.000 2.483 134 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.521 134 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.521 134 G C -0.827 174.028 174.900 -0.076 0.000 1.278 134 G CA -0.709 44.367 45.100 -0.040 0.000 0.965 134 G HN 0.043 nan 8.290 nan 0.000 0.504 135 V N 2.617 122.355 119.914 -0.293 0.000 2.435 135 V HA 0.754 4.874 4.120 -0.000 0.000 0.290 135 V C 0.431 176.029 176.094 -0.826 0.000 1.030 135 V CA -0.023 61.888 62.300 -0.649 0.000 0.881 135 V CB 1.191 32.169 31.823 -1.409 0.000 0.983 135 V HN 1.184 nan 8.190 nan 0.000 0.445 136 N N 1.815 120.118 118.700 -0.660 0.000 3.039 136 N HA 0.239 4.979 4.740 -0.000 0.000 0.257 136 N C -0.028 175.305 175.510 -0.295 0.000 1.497 136 N CA -0.879 51.892 53.050 -0.464 0.000 0.861 136 N CB 1.341 39.834 38.487 0.011 0.000 1.479 136 N HN 0.448 nan 8.380 nan 0.000 0.547 137 W N 0.063 121.499 121.300 0.228 0.000 2.418 137 W HA 0.140 4.799 4.660 -0.000 0.000 0.292 137 W C 2.399 179.101 176.519 0.304 0.000 1.213 137 W CA 0.943 58.488 57.345 0.333 0.000 1.283 137 W CB -0.431 29.390 29.460 0.601 0.000 1.119 137 W HN 0.829 nan 8.180 nan 0.000 0.542 138 G N 0.678 109.826 108.800 0.579 0.000 2.469 138 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.219 138 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.219 138 G C 1.634 176.693 174.900 0.264 0.000 1.150 138 G CA 1.612 46.991 45.100 0.465 0.000 0.763 138 G HN 0.320 nan 8.290 nan 0.000 0.561 139 A N 0.408 123.307 122.820 0.132 0.000 1.930 139 A HA 0.144 4.464 4.320 -0.000 0.000 0.217 139 A C 2.402 179.987 177.584 0.003 0.000 1.175 139 A CA 1.100 53.102 52.037 -0.057 0.000 0.627 139 A CB -0.286 18.633 19.000 -0.136 0.000 0.815 139 A HN 0.384 nan 8.150 nan 0.000 0.443 140 I N -0.412 120.299 120.570 0.236 0.000 2.226 140 I HA -0.219 3.950 4.170 -0.000 0.000 0.245 140 I C 2.311 178.690 176.117 0.436 0.000 1.100 140 I CA 1.124 62.660 61.300 0.393 0.000 1.374 140 I CB -0.200 37.987 38.000 0.312 0.000 1.057 140 I HN 0.159 nan 8.210 nan 0.000 0.413 141 V N 0.913 120.987 119.914 0.266 0.000 2.343 141 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 141 V C 2.696 178.709 176.094 -0.134 0.000 1.051 141 V CA 1.874 64.243 62.300 0.115 0.000 1.036 141 V CB -1.014 30.900 31.823 0.152 0.000 0.654 141 V HN 0.492 nan 8.190 nan 0.000 0.451 142 A N -0.021 122.640 122.820 -0.265 0.000 1.883 142 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 142 A C 2.110 179.576 177.584 -0.196 0.000 1.186 142 A CA 2.197 53.947 52.037 -0.478 0.000 0.624 142 A CB -0.759 18.121 19.000 -0.200 0.000 0.822 142 A HN 0.550 nan 8.150 nan 0.000 0.444 143 F N -0.083 119.714 119.950 -0.254 0.000 2.043 143 F HA -0.210 4.317 4.527 -0.000 0.000 0.297 143 F C 1.942 177.650 175.800 -0.154 0.000 1.121 143 F CA 1.938 59.808 58.000 -0.217 0.000 1.199 143 F CB -0.781 38.176 39.000 -0.072 0.000 0.968 143 F HN 0.206 nan 8.300 nan 0.000 0.478 144 F N 0.837 120.560 119.950 -0.379 0.000 2.120 144 F HA -0.267 4.260 4.527 -0.000 0.000 0.300 144 F C 2.715 178.295 175.800 -0.367 0.000 1.095 144 F CA 1.971 59.596 58.000 -0.625 0.000 1.249 144 F CB -1.172 37.227 39.000 -1.001 0.000 0.995 144 F HN -0.033 nan 8.300 nan 0.000 0.480 145 S N -0.329 115.365 115.700 -0.010 0.000 2.402 145 S HA -0.180 4.290 4.470 -0.000 0.000 0.229 145 S C 1.777 176.442 174.600 0.109 0.000 1.021 145 S CA 0.932 59.296 58.200 0.273 0.000 0.974 145 S CB -0.689 62.669 63.200 0.262 0.000 0.800 145 S HN 0.372 nan 8.310 nan 0.000 0.484 146 F N 2.899 122.516 119.950 -0.555 0.000 2.146 146 F HA 0.047 4.573 4.527 -0.000 0.000 0.298 146 F C 2.239 177.801 175.800 -0.398 0.000 1.096 146 F CA 1.085 58.496 58.000 -0.982 0.000 1.275 146 F CB -1.113 37.166 39.000 -1.201 0.000 1.008 146 F HN 0.190 nan 8.300 nan 0.000 0.480 147 G N -0.261 108.292 108.800 -0.411 0.000 2.421 147 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 147 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 147 G C 1.998 176.796 174.900 -0.171 0.000 1.171 147 G CA 0.712 45.600 45.100 -0.354 0.000 0.775 147 G HN 0.645 nan 8.290 nan 0.000 0.543 148 G N 1.340 110.183 108.800 0.072 0.000 2.574 148 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.220 148 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.220 148 G C 2.068 176.979 174.900 0.018 0.000 1.173 148 G CA 1.916 47.101 45.100 0.141 0.000 0.772 148 G HN 0.747 nan 8.290 nan 0.000 0.585 149 A N -0.324 122.513 122.820 0.028 0.000 1.969 149 A HA 0.175 4.495 4.320 -0.000 0.000 0.218 149 A C 2.361 179.899 177.584 -0.077 0.000 1.169 149 A CA 1.416 53.483 52.037 0.049 0.000 0.635 149 A CB -0.288 18.847 19.000 0.226 0.000 0.810 149 A HN 0.318 nan 8.150 nan 0.000 0.445 150 L N -0.592 120.489 121.223 -0.236 0.000 2.109 150 L HA -0.120 4.219 4.340 -0.000 0.000 0.207 150 L C 2.634 179.361 176.870 -0.238 0.000 1.086 150 L CA 1.305 55.980 54.840 -0.275 0.000 0.760 150 L CB -1.023 40.770 42.059 -0.445 0.000 0.910 150 L HN 0.510 nan 8.230 nan 0.000 0.437 151 C N -1.708 117.448 119.300 -0.240 0.000 2.388 151 C HA -0.207 4.252 4.460 -0.000 0.000 0.277 151 C C 2.759 177.596 174.990 -0.255 0.000 1.210 151 C CA 1.012 59.874 59.018 -0.261 0.000 1.743 151 C CB -0.918 26.680 27.740 -0.237 0.000 2.047 151 C HN 0.385 nan 8.230 nan 0.000 0.458 152 V N 0.541 120.353 119.914 -0.169 0.000 2.255 152 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 152 V C 2.449 178.398 176.094 -0.242 0.000 1.051 152 V CA 2.474 64.677 62.300 -0.160 0.000 1.018 152 V CB -0.817 31.018 31.823 0.020 0.000 0.641 152 V HN 0.633 nan 8.190 nan 0.000 0.445 153 E N -0.225 119.890 120.200 -0.141 0.000 2.160 153 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 153 E C 2.296 178.788 176.600 -0.179 0.000 0.991 153 E CA 1.488 57.815 56.400 -0.122 0.000 0.810 153 E CB -0.088 29.581 29.700 -0.052 0.000 0.742 153 E HN 0.595 nan 8.360 nan 0.000 0.466 154 S N -0.366 115.200 115.700 -0.223 0.000 2.355 154 S HA -0.136 4.334 4.470 -0.000 0.000 0.222 154 S C 1.985 176.410 174.600 -0.293 0.000 1.031 154 S CA 1.122 59.177 58.200 -0.241 0.000 0.993 154 S CB -0.159 62.881 63.200 -0.266 0.000 0.859 154 S HN 0.151 nan 8.310 nan 0.000 0.453 155 V N 2.424 122.091 119.914 -0.410 0.000 2.255 155 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 155 V C 2.322 178.127 176.094 -0.482 0.000 1.051 155 V CA 1.904 63.894 62.300 -0.517 0.000 1.018 155 V CB -0.704 30.630 31.823 -0.814 0.000 0.641 155 V HN 0.425 nan 8.190 nan 0.000 0.445 156 D N 0.048 120.114 120.400 -0.557 0.000 2.170 156 D HA -0.216 4.424 4.640 -0.000 0.000 0.193 156 D C 2.001 178.220 176.300 -0.134 0.000 1.004 156 D CA 1.538 55.387 54.000 -0.252 0.000 0.860 156 D CB -0.085 40.633 40.800 -0.136 0.000 0.931 156 D HN 0.418 nan 8.370 nan 0.000 0.448 157 K N 0.444 120.754 120.400 -0.149 0.000 2.476 157 K HA 0.006 4.326 4.320 -0.000 0.000 0.196 157 K C -0.211 176.324 176.600 -0.108 0.000 1.025 157 K CA 0.016 56.243 56.287 -0.101 0.000 1.138 157 K CB 0.514 32.958 32.500 -0.093 0.000 0.860 157 K HN 0.023 nan 8.250 nan 0.000 0.515 158 E N -0.367 119.752 120.200 -0.135 0.000 2.442 158 E HA -0.230 4.120 4.350 -0.000 0.000 0.256 158 E C -0.335 176.184 176.600 -0.135 0.000 1.095 158 E CA 0.877 57.204 56.400 -0.123 0.000 0.747 158 E CB -1.710 27.942 29.700 -0.080 0.000 1.310 158 E HN 0.408 nan 8.360 nan 0.000 0.396 159 M N 0.055 119.551 119.600 -0.173 0.000 3.404 159 M HA 0.086 4.565 4.480 -0.000 0.000 0.398 159 M C 1.303 177.470 176.300 -0.222 0.000 1.599 159 M CA -0.073 55.124 55.300 -0.172 0.000 0.696 159 M CB 0.704 33.209 32.600 -0.158 0.000 1.427 159 M HN 0.030 nan 8.290 nan 0.000 0.502 160 Q N 0.549 120.209 119.800 -0.232 0.000 2.308 160 Q HA -0.164 4.176 4.340 -0.000 0.000 0.209 160 Q C 1.730 177.551 176.000 -0.299 0.000 0.985 160 Q CA 1.707 57.340 55.803 -0.284 0.000 0.881 160 Q CB 0.148 28.729 28.738 -0.261 0.000 0.917 160 Q HN 0.585 nan 8.270 nan 0.000 0.443 161 V N 0.015 119.785 119.914 -0.239 0.000 2.568 161 V HA -0.235 3.885 4.120 -0.000 0.000 0.253 161 V C 1.790 177.709 176.094 -0.292 0.000 1.072 161 V CA 1.564 63.728 62.300 -0.227 0.000 1.084 161 V CB -0.250 31.479 31.823 -0.158 0.000 0.676 161 V HN 0.481 nan 8.190 nan 0.000 0.469 162 L N -0.827 120.207 121.223 -0.314 0.000 2.131 162 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 162 L C 2.492 179.060 176.870 -0.503 0.000 1.092 162 L CA 1.238 55.844 54.840 -0.390 0.000 0.759 162 L CB -0.773 41.098 42.059 -0.313 0.000 0.903 162 L HN 0.259 nan 8.230 nan 0.000 0.435 163 V N -0.506 119.096 119.914 -0.521 0.000 2.231 163 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 163 V C 2.601 178.285 176.094 -0.683 0.000 1.054 163 V CA 2.324 64.214 62.300 -0.683 0.000 1.015 163 V CB -0.608 30.667 31.823 -0.913 0.000 0.638 163 V HN 0.384 nan 8.190 nan 0.000 0.444 164 S N -1.029 114.342 115.700 -0.548 0.000 2.399 164 S HA -0.166 4.304 4.470 -0.000 0.000 0.231 164 S C 2.057 176.436 174.600 -0.367 0.000 1.022 164 S CA 1.379 59.415 58.200 -0.273 0.000 0.983 164 S CB -0.287 62.853 63.200 -0.101 0.000 0.803 164 S HN 0.517 nan 8.310 nan 0.000 0.480 165 R N 0.606 120.766 120.500 -0.566 0.000 2.062 165 R HA 0.014 4.354 4.340 -0.000 0.000 0.231 165 R C 2.198 177.643 176.300 -1.426 0.000 1.136 165 R CA 1.443 56.958 56.100 -0.976 0.000 0.948 165 R CB -0.596 29.050 30.300 -1.089 0.000 0.845 165 R HN 0.364 nan 8.270 nan 0.000 0.430 166 I N 1.000 120.881 120.570 -1.148 0.000 2.194 166 I HA -0.320 3.850 4.170 -0.000 0.000 0.246 166 I C 2.656 178.460 176.117 -0.522 0.000 1.093 166 I CA 1.535 62.312 61.300 -0.873 0.000 1.355 166 I CB -0.403 37.261 38.000 -0.559 0.000 1.046 166 I HN 0.227 nan 8.210 nan 0.000 0.413 167 A N -0.549 122.067 122.820 -0.340 0.000 1.902 167 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 167 A C 2.489 180.052 177.584 -0.034 0.000 1.181 167 A CA 2.192 54.195 52.037 -0.057 0.000 0.623 167 A CB -0.865 18.247 19.000 0.187 0.000 0.818 167 A HN 0.402 nan 8.150 nan 0.000 0.443 168 S N -1.489 114.136 115.700 -0.124 0.000 2.368 168 S HA -0.163 4.307 4.470 -0.000 0.000 0.224 168 S C 1.813 176.490 174.600 0.130 0.000 1.029 168 S CA 1.475 59.662 58.200 -0.022 0.000 0.988 168 S CB -0.500 62.651 63.200 -0.082 0.000 0.838 168 S HN 0.663 nan 8.310 nan 0.000 0.462 169 W N 1.609 122.862 121.300 -0.078 0.000 2.321 169 W HA -0.038 4.622 4.660 -0.000 0.000 0.306 169 W C 2.455 179.103 176.519 0.215 0.000 1.217 169 W CA 0.554 57.914 57.345 0.024 0.000 1.257 169 W CB -1.456 27.689 29.460 -0.525 0.000 1.145 169 W HN 0.390 nan 8.180 nan 0.000 0.509 170 M N -0.273 119.492 119.600 0.275 0.000 2.159 170 M HA -0.161 4.319 4.480 -0.000 0.000 0.263 170 M C 2.271 178.889 176.300 0.530 0.000 1.063 170 M CA 2.141 57.735 55.300 0.489 0.000 1.110 170 M CB -0.677 31.979 32.600 0.094 0.000 1.374 170 M HN -0.027 nan 8.290 nan 0.000 0.411 171 A N -0.488 122.526 122.820 0.324 0.000 1.930 171 A HA -0.078 4.242 4.320 -0.000 0.000 0.215 171 A C 2.134 179.869 177.584 0.251 0.000 1.176 171 A CA 1.712 53.907 52.037 0.262 0.000 0.632 171 A CB -0.916 18.187 19.000 0.173 0.000 0.819 171 A HN 0.415 nan 8.150 nan 0.000 0.445 172 T N -1.273 113.422 114.554 0.236 0.000 2.684 172 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 172 T C 1.803 176.680 174.700 0.294 0.000 1.036 172 T CA 1.789 63.980 62.100 0.152 0.000 1.148 172 T CB -0.489 68.329 68.868 -0.084 0.000 0.863 172 T HN 0.514 nan 8.240 nan 0.000 0.436 173 Y N 1.245 121.820 120.300 0.457 0.000 2.128 173 Y HA -0.136 4.414 4.550 -0.000 0.000 0.284 173 Y C 2.206 178.227 175.900 0.202 0.000 1.154 173 Y CA 0.955 59.343 58.100 0.481 0.000 1.149 173 Y CB -0.499 38.287 38.460 0.544 0.000 0.976 173 Y HN 0.037 nan 8.280 nan 0.000 0.505 174 L N 0.801 122.246 121.223 0.370 0.000 1.989 174 L HA -0.264 4.076 4.340 -0.000 0.000 0.211 174 L C 1.774 178.714 176.870 0.115 0.000 1.071 174 L CA 2.153 57.109 54.840 0.192 0.000 0.749 174 L CB -1.490 40.755 42.059 0.311 0.000 0.890 174 L HN 0.346 nan 8.230 nan 0.000 0.431 175 N N -0.832 117.946 118.700 0.130 0.000 2.120 175 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 175 N C 1.144 176.637 175.510 -0.028 0.000 1.024 175 N CA 1.391 54.480 53.050 0.065 0.000 0.852 175 N CB -0.006 38.525 38.487 0.073 0.000 1.003 175 N HN 0.383 nan 8.380 nan 0.000 0.424 176 D N -0.772 119.576 120.400 -0.088 0.000 2.213 176 D HA -0.012 4.628 4.640 -0.000 0.000 0.205 176 D C 1.461 177.505 176.300 -0.428 0.000 0.961 176 D CA 1.042 54.885 54.000 -0.262 0.000 0.853 176 D CB -0.000 40.597 40.800 -0.337 0.000 0.967 176 D HN 0.458 nan 8.370 nan 0.000 0.496 177 H N -1.019 117.839 119.070 -0.354 0.000 2.695 177 H HA 0.288 4.844 4.556 -0.000 0.000 0.267 177 H C 1.801 176.910 175.328 -0.366 0.000 0.973 177 H CA 0.211 55.979 56.048 -0.466 0.000 1.223 177 H CB 1.328 30.544 29.762 -0.910 0.000 1.442 177 H HN 0.044 nan 8.280 nan 0.000 0.478 178 L N 0.095 121.210 121.223 -0.180 0.000 2.445 178 L HA 0.042 4.382 4.340 -0.000 0.000 0.207 178 L C 2.407 179.244 176.870 -0.055 0.000 1.053 178 L CA 0.133 54.851 54.840 -0.203 0.000 0.841 178 L CB 0.183 42.073 42.059 -0.283 0.000 1.074 178 L HN -0.031 nan 8.230 nan 0.000 0.479 179 E N 0.987 121.184 120.200 -0.005 0.000 2.108 179 E HA -0.238 4.112 4.350 -0.000 0.000 0.203 179 E C -0.454 176.148 176.600 0.004 0.000 1.022 179 E CA 2.057 58.477 56.400 0.034 0.000 0.823 179 E CB -1.296 28.436 29.700 0.054 0.000 0.744 179 E HN 0.345 nan 8.360 nan 0.000 0.456 180 P HA -0.161 nan 4.420 nan 0.000 0.215 180 P C 1.274 178.560 177.300 -0.024 0.000 1.153 180 P CA 1.295 64.380 63.100 -0.025 0.000 0.853 180 P CB -0.443 31.236 31.700 -0.036 0.000 0.788 181 W N 0.488 121.675 121.300 -0.188 0.000 2.338 181 W HA -0.170 4.490 4.660 -0.000 0.000 0.304 181 W C 2.009 178.360 176.519 -0.280 0.000 1.212 181 W CA 1.398 58.601 57.345 -0.238 0.000 1.264 181 W CB -0.783 28.492 29.460 -0.307 0.000 1.142 181 W HN -0.201 nan 8.180 nan 0.000 0.512 182 I N 0.241 120.779 120.570 -0.054 0.000 2.179 182 I HA -0.348 3.821 4.170 -0.000 0.000 0.242 182 I C 2.571 178.567 176.117 -0.203 0.000 1.088 182 I CA 1.254 62.422 61.300 -0.219 0.000 1.357 182 I CB -0.802 37.086 38.000 -0.187 0.000 1.051 182 I HN -0.031 nan 8.210 nan 0.000 0.409 183 Q N 0.830 120.562 119.800 -0.114 0.000 2.096 183 Q HA -0.259 4.081 4.340 -0.000 0.000 0.204 183 Q C 2.020 177.940 176.000 -0.133 0.000 0.982 183 Q CA 2.104 57.863 55.803 -0.074 0.000 0.850 183 Q CB -0.464 28.251 28.738 -0.039 0.000 0.901 183 Q HN 0.730 nan 8.270 nan 0.000 0.422 184 E N -1.048 119.018 120.200 -0.223 0.000 2.371 184 E HA -0.048 4.302 4.350 -0.000 0.000 0.194 184 E C 0.590 176.973 176.600 -0.362 0.000 1.012 184 E CA 0.515 56.764 56.400 -0.252 0.000 0.860 184 E CB -0.006 29.559 29.700 -0.225 0.000 0.811 184 E HN 0.217 nan 8.360 nan 0.000 0.502 185 N N 0.376 118.728 118.700 -0.580 0.000 2.279 185 N HA 0.108 4.848 4.740 -0.000 0.000 0.226 185 N C 0.216 175.606 175.510 -0.200 0.000 1.126 185 N CA 0.623 53.286 53.050 -0.645 0.000 0.846 185 N CB 1.437 38.967 38.487 -1.595 0.000 1.050 185 N HN 0.418 nan 8.380 nan 0.000 0.502 186 G N 0.163 108.912 108.800 -0.085 0.000 2.168 186 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.197 186 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.197 186 G C 0.503 175.470 174.900 0.112 0.000 0.997 186 G CA 0.037 45.165 45.100 0.046 0.000 0.658 186 G HN 0.672 nan 8.290 nan 0.000 0.513 187 G N -1.405 107.460 108.800 0.108 0.000 2.752 187 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.234 187 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.234 187 G C 0.744 175.782 174.900 0.230 0.000 1.367 187 G CA 0.552 45.735 45.100 0.139 0.000 0.879 187 G HN 0.962 nan 8.290 nan 0.000 0.563 188 W N -0.478 120.964 121.300 0.236 0.000 2.425 188 W HA 0.115 4.775 4.660 -0.000 0.000 0.277 188 W C 2.339 178.899 176.519 0.068 0.000 1.231 188 W CA 1.147 58.583 57.345 0.151 0.000 1.248 188 W CB -0.103 29.432 29.460 0.124 0.000 1.117 188 W HN 0.840 nan 8.180 nan 0.000 0.568 189 D N -0.592 119.975 120.400 0.278 0.000 2.190 189 D HA -0.205 4.435 4.640 -0.000 0.000 0.200 189 D C 1.801 178.148 176.300 0.080 0.000 0.992 189 D CA 2.097 56.191 54.000 0.155 0.000 0.854 189 D CB -0.171 40.700 40.800 0.117 0.000 0.936 189 D HN -0.077 nan 8.370 nan 0.000 0.462 190 T N -1.020 113.569 114.554 0.060 0.000 2.985 190 T HA -0.026 4.323 4.350 -0.000 0.000 0.266 190 T C 1.327 175.880 174.700 -0.245 0.000 1.076 190 T CA 0.566 62.661 62.100 -0.008 0.000 1.135 190 T CB -0.413 68.534 68.868 0.131 0.000 0.890 190 T HN 0.268 nan 8.240 nan 0.000 0.480 191 F N 1.960 121.496 119.950 -0.691 0.000 2.146 191 F HA -0.053 4.474 4.527 -0.000 0.000 0.298 191 F C 2.061 177.720 175.800 -0.236 0.000 1.096 191 F CA 0.670 58.129 58.000 -0.901 0.000 1.275 191 F CB -0.509 37.916 39.000 -0.959 0.000 1.008 191 F HN -0.102 nan 8.300 nan 0.000 0.480 192 V N 0.493 120.329 119.914 -0.130 0.000 2.469 192 V HA -0.285 3.835 4.120 -0.000 0.000 0.251 192 V C 1.776 177.771 176.094 -0.166 0.000 1.064 192 V CA 2.198 64.413 62.300 -0.142 0.000 1.066 192 V CB -0.705 31.131 31.823 0.021 0.000 0.667 192 V HN 0.320 nan 8.190 nan 0.000 0.461 193 D N -0.747 119.572 120.400 -0.135 0.000 2.323 193 D HA 0.054 4.694 4.640 -0.000 0.000 0.209 193 D C 1.967 178.197 176.300 -0.116 0.000 0.973 193 D CA 0.597 54.541 54.000 -0.093 0.000 0.874 193 D CB 0.347 41.120 40.800 -0.045 0.000 0.930 193 D HN 0.337 nan 8.370 nan 0.000 0.521 194 L N -0.968 120.154 121.223 -0.168 0.000 2.354 194 L HA -0.014 4.326 4.340 -0.000 0.000 0.212 194 L C 0.975 177.658 176.870 -0.312 0.000 1.091 194 L CA 0.718 55.442 54.840 -0.194 0.000 0.828 194 L CB 0.272 42.258 42.059 -0.121 0.000 0.973 194 L HN 0.028 nan 8.230 nan 0.000 0.461 195 Y N -1.277 118.746 120.300 -0.461 0.000 2.499 195 Y HA 0.306 4.856 4.550 -0.000 0.000 0.253 195 Y C 1.414 177.126 175.900 -0.312 0.000 1.105 195 Y CA -0.463 57.386 58.100 -0.420 0.000 1.240 195 Y CB 0.147 38.196 38.460 -0.685 0.000 1.289 195 Y HN -0.057 nan 8.280 nan 0.000 0.534 196 G N 0.000 108.716 108.800 -0.141 0.000 5.446 196 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 196 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 196 G CA 0.000 45.055 45.100 -0.076 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925