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 1yvo_1_A DATA FIRST_RESID 4 DATA SEQUENCE SIRDAGVADL PGILAIYNDA VGNTTAIWNE TPVDLANRQA WFDTRARQGY DATA SEQUENCE PILVASDAAG EVLGYASYGD WRPFEGFRGT VEHSVYVRDD QRGKGLGVQL DATA SEQUENCE LQALIERARA QGLHVXVAAI ESGNAASIGL HRRLGFEISG QXPQVGQKFG DATA SEQUENCE RWLDLTFXQL NLDPTRSAP 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.628 174.600 0.047 0.000 1.055 4 S CA 0.000 58.222 58.200 0.037 0.000 1.107 4 S CB 0.000 63.221 63.200 0.035 0.000 0.593 5 I N 5.721 126.318 120.570 0.046 0.000 2.339 5 I HA 0.600 4.770 4.170 0.000 0.000 0.290 5 I C 0.432 176.582 176.117 0.054 0.000 0.994 5 I CA -0.332 61.002 61.300 0.056 0.000 1.191 5 I CB 1.079 39.110 38.000 0.051 0.000 1.343 5 I HN 0.857 nan 8.210 nan 0.000 0.458 6 R N 3.446 123.986 120.500 0.065 0.000 2.781 6 R HA 0.529 4.869 4.340 0.000 0.000 0.269 6 R C -1.206 175.137 176.300 0.072 0.000 1.025 6 R CA -0.937 55.199 56.100 0.060 0.000 0.914 6 R CB 1.498 31.831 30.300 0.055 0.000 1.236 6 R HN 0.334 nan 8.270 nan 0.000 0.465 7 D N 0.800 121.237 120.400 0.061 0.000 2.455 7 D HA 0.134 4.775 4.640 0.000 0.000 0.241 7 D C 0.033 176.396 176.300 0.104 0.000 1.138 7 D CA 0.547 54.586 54.000 0.066 0.000 0.877 7 D CB 1.213 42.036 40.800 0.040 0.000 1.187 7 D HN 0.605 nan 8.370 nan 0.000 0.451 8 A N 2.093 125.002 122.820 0.148 0.000 2.462 8 A HA 0.503 4.823 4.320 0.000 0.000 0.243 8 A C 0.620 178.371 177.584 0.279 0.000 1.076 8 A CA 0.061 52.233 52.037 0.226 0.000 0.773 8 A CB 0.690 19.895 19.000 0.341 0.000 1.010 8 A HN 0.568 nan 8.150 nan 0.000 0.493 9 G N -0.479 108.420 108.800 0.163 0.000 2.568 9 G HA2 0.448 4.408 3.960 0.000 0.000 0.313 9 G HA3 0.448 4.408 3.960 0.000 0.000 0.313 9 G C 0.714 175.508 174.900 -0.176 0.000 1.227 9 G CA -0.126 45.027 45.100 0.088 0.000 0.979 9 G HN 0.660 nan 8.290 nan 0.000 0.486 10 V N 0.982 120.708 119.914 -0.312 0.000 2.380 10 V HA -0.250 3.871 4.120 0.000 0.000 0.251 10 V C 3.181 179.116 176.094 -0.266 0.000 1.063 10 V CA 2.830 64.852 62.300 -0.463 0.000 1.055 10 V CB -0.701 30.935 31.823 -0.313 0.000 0.657 10 V HN 0.852 nan 8.190 nan 0.000 0.455 11 A N -0.543 122.189 122.820 -0.146 0.000 2.070 11 A HA -0.227 4.093 4.320 0.000 0.000 0.220 11 A C 1.851 179.388 177.584 -0.078 0.000 1.159 11 A CA 1.819 53.803 52.037 -0.089 0.000 0.656 11 A CB -0.419 18.552 19.000 -0.048 0.000 0.800 11 A HN 0.618 nan 8.150 nan 0.000 0.453 12 D N -0.300 120.050 120.400 -0.083 0.000 2.347 12 D HA 0.031 4.671 4.640 0.000 0.000 0.213 12 D C 1.730 177.985 176.300 -0.074 0.000 0.985 12 D CA 0.272 54.245 54.000 -0.044 0.000 0.879 12 D CB -0.082 40.725 40.800 0.011 0.000 0.919 12 D HN 0.455 nan 8.370 nan 0.000 0.526 13 L N 0.951 122.092 121.223 -0.136 0.000 2.079 13 L HA -0.134 4.207 4.340 0.000 0.000 0.210 13 L C -0.454 176.360 176.870 -0.092 0.000 1.081 13 L CA 1.378 56.141 54.840 -0.130 0.000 0.752 13 L CB -1.353 40.593 42.059 -0.188 0.000 0.896 13 L HN 0.037 nan 8.230 nan 0.000 0.433 14 P HA -0.122 nan 4.420 nan 0.000 0.217 14 P C 1.584 178.863 177.300 -0.034 0.000 1.150 14 P CA 1.636 64.707 63.100 -0.048 0.000 0.832 14 P CB -0.175 31.503 31.700 -0.037 0.000 0.787 15 G N -0.152 108.632 108.800 -0.028 0.000 2.418 15 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 15 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 15 G C 1.544 176.437 174.900 -0.013 0.000 1.158 15 G CA 0.509 45.607 45.100 -0.002 0.000 0.771 15 G HN 0.227 nan 8.290 nan 0.000 0.545 16 I N 0.096 120.613 120.570 -0.090 0.000 2.226 16 I HA -0.123 4.047 4.170 0.000 0.000 0.245 16 I C 2.572 178.582 176.117 -0.178 0.000 1.100 16 I CA 0.538 61.677 61.300 -0.268 0.000 1.374 16 I CB -0.180 37.543 38.000 -0.461 0.000 1.057 16 I HN 0.178 nan 8.210 nan 0.000 0.413 17 L N 1.244 122.399 121.223 -0.113 0.000 2.012 17 L HA -0.183 4.158 4.340 0.000 0.000 0.210 17 L C 2.570 179.452 176.870 0.021 0.000 1.073 17 L CA 2.217 57.023 54.840 -0.057 0.000 0.748 17 L CB -0.755 41.273 42.059 -0.052 0.000 0.891 17 L HN 0.188 nan 8.230 nan 0.000 0.431 18 A N -0.271 122.559 122.820 0.016 0.000 1.902 18 A HA -0.187 4.134 4.320 0.000 0.000 0.217 18 A C 2.265 179.880 177.584 0.053 0.000 1.181 18 A CA 2.175 54.232 52.037 0.033 0.000 0.623 18 A CB -0.918 18.098 19.000 0.027 0.000 0.818 18 A HN 0.531 nan 8.150 nan 0.000 0.443 19 I N -2.213 118.407 120.570 0.083 0.000 2.179 19 I HA -0.261 3.909 4.170 0.000 0.000 0.242 19 I C 2.456 178.611 176.117 0.063 0.000 1.088 19 I CA 1.798 63.171 61.300 0.121 0.000 1.357 19 I CB -0.482 37.671 38.000 0.255 0.000 1.051 19 I HN 0.521 nan 8.210 nan 0.000 0.409 20 Y N 1.988 122.249 120.300 -0.065 0.000 2.081 20 Y HA -0.337 4.213 4.550 0.000 0.000 0.280 20 Y C 2.287 178.102 175.900 -0.142 0.000 1.163 20 Y CA 2.232 60.208 58.100 -0.207 0.000 1.135 20 Y CB -0.559 37.748 38.460 -0.255 0.000 0.970 20 Y HN 0.185 nan 8.280 nan 0.000 0.498 21 N N -0.239 118.489 118.700 0.046 0.000 2.166 21 N HA -0.215 4.525 4.740 0.000 0.000 0.186 21 N C 1.578 177.055 175.510 -0.055 0.000 1.019 21 N CA 0.995 54.041 53.050 -0.007 0.000 0.856 21 N CB -0.206 38.312 38.487 0.052 0.000 0.993 21 N HN 0.460 nan 8.380 nan 0.000 0.426 22 D N 0.727 121.109 120.400 -0.029 0.000 2.104 22 D HA -0.162 4.479 4.640 0.000 0.000 0.194 22 D C 1.905 178.184 176.300 -0.034 0.000 0.994 22 D CA 1.128 55.120 54.000 -0.014 0.000 0.830 22 D CB -0.006 40.801 40.800 0.013 0.000 0.959 22 D HN 0.290 nan 8.370 nan 0.000 0.452 23 A N 0.600 123.362 122.820 -0.096 0.000 1.930 23 A HA -0.109 4.212 4.320 0.000 0.000 0.217 23 A C 2.541 180.057 177.584 -0.113 0.000 1.175 23 A CA 0.918 52.899 52.037 -0.093 0.000 0.627 23 A CB -0.686 18.220 19.000 -0.157 0.000 0.815 23 A HN 0.142 nan 8.150 nan 0.000 0.443 24 V N -0.130 119.634 119.914 -0.251 0.000 2.287 24 V HA -0.226 3.894 4.120 0.000 0.000 0.248 24 V C 2.759 178.824 176.094 -0.049 0.000 1.053 24 V CA 2.193 64.372 62.300 -0.201 0.000 1.027 24 V CB -1.293 30.384 31.823 -0.243 0.000 0.646 24 V HN 0.616 nan 8.190 nan 0.000 0.447 25 G N -0.779 108.019 108.800 -0.003 0.000 2.408 25 G HA2 -0.167 3.793 3.960 0.000 0.000 0.215 25 G HA3 -0.167 3.793 3.960 0.000 0.000 0.215 25 G C 1.235 176.244 174.900 0.182 0.000 1.156 25 G CA 0.881 46.026 45.100 0.075 0.000 0.793 25 G HN 0.630 nan 8.290 nan 0.000 0.535 26 N N -1.075 117.706 118.700 0.136 0.000 2.171 26 N HA 0.168 4.909 4.740 0.000 0.000 0.212 26 N C 0.155 175.732 175.510 0.111 0.000 1.184 26 N CA 0.439 53.545 53.050 0.094 0.000 0.888 26 N CB 1.138 39.643 38.487 0.029 0.000 1.038 26 N HN 0.357 nan 8.380 nan 0.000 0.517 27 T N -2.786 111.903 114.554 0.224 0.000 2.838 27 T HA 0.239 4.589 4.350 0.000 0.000 0.292 27 T C 0.685 175.585 174.700 0.334 0.000 1.113 27 T CA -0.672 61.551 62.100 0.206 0.000 1.008 27 T CB 1.551 70.501 68.868 0.138 0.000 1.259 27 T HN -0.028 nan 8.240 nan 0.000 0.520 28 T N -1.679 113.050 114.554 0.291 0.000 3.206 28 T HA 0.448 4.798 4.350 0.000 0.000 0.253 28 T C 1.801 176.753 174.700 0.419 0.000 1.042 28 T CA 0.188 62.488 62.100 0.333 0.000 0.931 28 T CB -0.462 68.574 68.868 0.278 0.000 1.029 28 T HN 0.845 nan 8.240 nan 0.000 0.564 29 A N 1.452 124.435 122.820 0.271 0.000 2.014 29 A HA 0.425 4.745 4.320 0.000 0.000 0.218 29 A C 0.893 178.601 177.584 0.206 0.000 1.163 29 A CA 0.378 52.546 52.037 0.218 0.000 0.652 29 A CB -0.252 18.894 19.000 0.242 0.000 0.808 29 A HN 0.673 nan 8.150 nan 0.000 0.449 30 I N -1.537 119.152 120.570 0.198 0.000 2.447 30 I HA 0.220 4.390 4.170 0.000 0.000 0.287 30 I C -1.060 175.224 176.117 0.278 0.000 1.023 30 I CA -0.651 60.716 61.300 0.111 0.000 1.083 30 I CB 1.710 39.618 38.000 -0.155 0.000 1.245 30 I HN 0.224 nan 8.210 nan 0.000 0.434 31 W N 5.164 126.429 121.300 -0.058 0.000 2.237 31 W HA 0.284 4.945 4.660 0.000 0.000 0.420 31 W C 0.276 176.741 176.519 -0.089 0.000 0.635 31 W CA -0.772 56.521 57.345 -0.086 0.000 2.255 31 W CB -0.971 28.460 29.460 -0.049 0.000 1.432 31 W HN 0.355 nan 8.180 nan 0.000 0.643 32 N N 0.320 119.064 118.700 0.073 0.000 2.238 32 N HA 0.191 4.931 4.740 0.000 0.000 0.302 32 N C 0.362 175.818 175.510 -0.090 0.000 1.072 32 N CA -0.296 52.756 53.050 0.004 0.000 0.792 32 N CB 1.806 40.315 38.487 0.037 0.000 1.425 32 N HN 0.110 nan 8.380 nan 0.000 0.478 33 E N 0.082 120.218 120.200 -0.105 0.000 2.489 33 E HA 0.091 4.441 4.350 0.000 0.000 0.204 33 E C -0.351 176.205 176.600 -0.073 0.000 1.006 33 E CA 0.212 56.524 56.400 -0.147 0.000 0.936 33 E CB 0.477 30.058 29.700 -0.199 0.000 1.002 33 E HN 0.714 nan 8.360 nan 0.000 0.488 34 T N 0.402 114.936 114.554 -0.034 0.000 2.771 34 T HA 0.427 4.777 4.350 0.000 0.000 0.281 34 T C -2.705 172.010 174.700 0.025 0.000 0.982 34 T CA -2.468 59.629 62.100 -0.005 0.000 0.978 34 T CB 1.629 70.499 68.868 0.003 0.000 0.930 34 T HN -0.276 nan 8.240 nan 0.000 0.447 35 P HA 0.317 nan 4.420 nan 0.000 0.271 35 P C -0.016 177.326 177.300 0.070 0.000 1.218 35 P CA -0.630 62.501 63.100 0.052 0.000 0.780 35 P CB 0.558 32.277 31.700 0.031 0.000 0.901 36 V N -1.166 118.809 119.914 0.103 0.000 3.096 36 V HA 0.682 4.802 4.120 0.000 0.000 0.319 36 V C -0.333 175.772 176.094 0.018 0.000 1.103 36 V CA -0.952 61.378 62.300 0.050 0.000 1.016 36 V CB 1.643 33.473 31.823 0.011 0.000 1.090 36 V HN 0.502 nan 8.190 nan 0.000 0.449 37 D N 0.922 121.320 120.400 -0.004 0.000 2.437 37 D HA 0.321 4.961 4.640 0.000 0.000 0.259 37 D C 0.786 177.069 176.300 -0.028 0.000 1.118 37 D CA -0.706 53.288 54.000 -0.010 0.000 1.017 37 D CB 0.986 41.783 40.800 -0.005 0.000 1.120 37 D HN 0.489 nan 8.370 nan 0.000 0.541 38 L N 0.477 121.684 121.223 -0.026 0.000 2.079 38 L HA -0.047 4.294 4.340 0.000 0.000 0.210 38 L C 2.108 178.962 176.870 -0.027 0.000 1.081 38 L CA 2.236 57.055 54.840 -0.035 0.000 0.752 38 L CB -1.149 40.890 42.059 -0.035 0.000 0.896 38 L HN 0.616 nan 8.230 nan 0.000 0.433 39 A N -0.461 122.350 122.820 -0.015 0.000 1.933 39 A HA -0.271 4.049 4.320 0.000 0.000 0.218 39 A C 2.260 179.850 177.584 0.011 0.000 1.175 39 A CA 1.802 53.838 52.037 -0.001 0.000 0.628 39 A CB -0.958 18.042 19.000 0.001 0.000 0.814 39 A HN 0.679 nan 8.150 nan 0.000 0.444 40 N N -0.268 118.429 118.700 -0.006 0.000 2.084 40 N HA -0.188 4.552 4.740 0.000 0.000 0.190 40 N C 1.776 177.289 175.510 0.005 0.000 1.030 40 N CA 1.313 54.356 53.050 -0.011 0.000 0.849 40 N CB -0.271 38.185 38.487 -0.051 0.000 1.012 40 N HN 0.270 nan 8.380 nan 0.000 0.423 41 R N 0.984 121.461 120.500 -0.038 0.000 2.115 41 R HA 0.002 4.342 4.340 0.000 0.000 0.230 41 R C 2.247 178.688 176.300 0.236 0.000 1.111 41 R CA 0.741 56.871 56.100 0.049 0.000 0.976 41 R CB -0.654 29.593 30.300 -0.089 0.000 0.870 41 R HN 0.555 nan 8.270 nan 0.000 0.445 42 Q N -0.040 119.823 119.800 0.106 0.000 2.084 42 Q HA -0.073 4.268 4.340 0.000 0.000 0.202 42 Q C 2.100 178.194 176.000 0.158 0.000 0.978 42 Q CA 1.847 57.705 55.803 0.092 0.000 0.844 42 Q CB -0.189 28.558 28.738 0.014 0.000 0.898 42 Q HN 0.337 nan 8.270 nan 0.000 0.426 43 A N 0.174 123.075 122.820 0.136 0.000 1.930 43 A HA -0.189 4.131 4.320 0.000 0.000 0.217 43 A C 1.735 179.421 177.584 0.169 0.000 1.175 43 A CA 1.180 53.292 52.037 0.125 0.000 0.627 43 A CB -0.979 18.077 19.000 0.094 0.000 0.815 43 A HN 0.680 nan 8.150 nan 0.000 0.443 44 W N -0.273 121.046 121.300 0.032 0.000 2.358 44 W HA -0.196 4.464 4.660 0.000 0.000 0.303 44 W C 1.780 178.348 176.519 0.081 0.000 1.208 44 W CA 1.761 59.127 57.345 0.035 0.000 1.274 44 W CB -0.546 28.904 29.460 -0.017 0.000 1.138 44 W HN 0.319 nan 8.180 nan 0.000 0.515 45 F N 1.745 121.581 119.950 -0.191 0.000 2.102 45 F HA -0.219 4.308 4.527 0.000 0.000 0.298 45 F C 2.047 177.665 175.800 -0.302 0.000 1.105 45 F CA 2.572 60.311 58.000 -0.435 0.000 1.239 45 F CB -0.634 38.279 39.000 -0.145 0.000 0.991 45 F HN -0.230 nan 8.300 nan 0.000 0.474 46 D N -0.522 119.928 120.400 0.083 0.000 2.144 46 D HA -0.136 4.504 4.640 0.000 0.000 0.199 46 D C 2.298 178.532 176.300 -0.110 0.000 0.984 46 D CA 1.817 55.824 54.000 0.012 0.000 0.834 46 D CB -0.514 40.332 40.800 0.077 0.000 0.955 46 D HN 0.273 nan 8.370 nan 0.000 0.465 47 T N 0.664 115.152 114.554 -0.111 0.000 2.746 47 T HA -0.101 4.249 4.350 0.000 0.000 0.267 47 T C 1.919 176.520 174.700 -0.164 0.000 1.039 47 T CA 0.744 62.785 62.100 -0.099 0.000 1.142 47 T CB 0.079 68.930 68.868 -0.029 0.000 0.866 47 T HN 0.034 nan 8.240 nan 0.000 0.444 48 R N 1.337 121.646 120.500 -0.317 0.000 2.073 48 R HA 0.111 4.451 4.340 0.000 0.000 0.234 48 R C 2.794 178.906 176.300 -0.312 0.000 1.134 48 R CA 1.442 57.353 56.100 -0.314 0.000 0.952 48 R CB -1.246 28.700 30.300 -0.589 0.000 0.850 48 R HN 0.454 nan 8.270 nan 0.000 0.433 49 A N 1.244 123.809 122.820 -0.425 0.000 1.883 49 A HA -0.177 4.143 4.320 0.000 0.000 0.217 49 A C 2.252 179.708 177.584 -0.212 0.000 1.186 49 A CA 1.454 53.284 52.037 -0.344 0.000 0.624 49 A CB -0.437 18.350 19.000 -0.355 0.000 0.822 49 A HN 0.234 nan 8.150 nan 0.000 0.444 50 R N -0.860 119.537 120.500 -0.172 0.000 2.148 50 R HA -0.078 4.262 4.340 0.000 0.000 0.227 50 R C 2.127 178.337 176.300 -0.150 0.000 1.103 50 R CA 1.368 57.393 56.100 -0.125 0.000 0.983 50 R CB -0.173 30.075 30.300 -0.086 0.000 0.874 50 R HN 0.688 nan 8.270 nan 0.000 0.451 51 Q N -0.999 118.685 119.800 -0.193 0.000 2.432 51 Q HA 0.065 4.405 4.340 0.000 0.000 0.205 51 Q C 0.797 176.520 176.000 -0.461 0.000 0.945 51 Q CA 0.589 56.206 55.803 -0.309 0.000 0.924 51 Q CB 0.795 29.363 28.738 -0.283 0.000 1.016 51 Q HN 0.526 nan 8.270 nan 0.000 0.503 52 G N 0.208 108.819 108.800 -0.314 0.000 2.136 52 G HA2 -0.263 3.697 3.960 0.000 0.000 0.242 52 G HA3 -0.263 3.697 3.960 0.000 0.000 0.242 52 G C -0.520 174.257 174.900 -0.205 0.000 0.989 52 G CA -0.175 44.775 45.100 -0.249 0.000 0.682 52 G HN 0.204 nan 8.290 nan 0.000 0.522 53 Y N 1.120 121.335 120.300 -0.141 0.000 2.320 53 Y HA 0.545 5.095 4.550 0.000 0.000 0.324 53 Y C -1.418 174.270 175.900 -0.353 0.000 1.190 53 Y CA -2.716 55.253 58.100 -0.219 0.000 1.215 53 Y CB 1.199 39.556 38.460 -0.172 0.000 1.221 53 Y HN 0.034 nan 8.280 nan 0.000 0.486 54 P HA 0.359 nan 4.420 nan 0.000 0.278 54 P C -0.871 176.279 177.300 -0.249 0.000 1.238 54 P CA -0.118 62.821 63.100 -0.268 0.000 0.794 54 P CB 1.446 32.994 31.700 -0.254 0.000 0.955 55 I N 2.614 123.082 120.570 -0.171 0.000 2.410 55 I HA 0.352 4.522 4.170 0.000 0.000 0.286 55 I C 0.082 176.252 176.117 0.087 0.000 1.009 55 I CA -0.709 60.584 61.300 -0.011 0.000 1.111 55 I CB 1.391 39.340 38.000 -0.085 0.000 1.262 55 I HN 0.075 nan 8.210 nan 0.000 0.443 56 L N 6.357 127.679 121.223 0.164 0.000 2.330 56 L HA 0.735 5.075 4.340 0.000 0.000 0.271 56 L C -0.634 176.376 176.870 0.232 0.000 1.013 56 L CA -1.138 53.794 54.840 0.154 0.000 0.816 56 L CB 2.289 44.414 42.059 0.110 0.000 1.287 56 L HN 0.232 nan 8.230 nan 0.000 0.435 57 V N 1.110 121.136 119.914 0.187 0.000 2.656 57 V HA 0.573 4.693 4.120 0.000 0.000 0.307 57 V C -0.067 176.114 176.094 0.145 0.000 1.051 57 V CA -0.626 61.795 62.300 0.203 0.000 0.893 57 V CB 2.016 33.946 31.823 0.177 0.000 0.999 57 V HN 0.864 nan 8.190 nan 0.000 0.426 58 A N 3.587 126.495 122.820 0.146 0.000 2.302 58 A HA 0.762 5.082 4.320 0.000 0.000 0.295 58 A C 0.107 177.749 177.584 0.096 0.000 1.235 58 A CA 0.071 52.170 52.037 0.103 0.000 0.876 58 A CB 0.666 19.721 19.000 0.093 0.000 1.133 58 A HN 0.899 nan 8.150 nan 0.000 0.533 59 S N 1.616 117.361 115.700 0.074 0.000 2.588 59 S HA 0.626 5.096 4.470 0.000 0.000 0.275 59 S C -1.010 173.619 174.600 0.048 0.000 1.130 59 S CA -0.553 57.685 58.200 0.063 0.000 0.855 59 S CB 1.216 64.454 63.200 0.063 0.000 1.116 59 S HN 0.829 nan 8.310 nan 0.000 0.472 60 D N 1.676 122.101 120.400 0.041 0.000 2.478 60 D HA 0.597 5.238 4.640 0.000 0.000 0.263 60 D C 1.256 177.574 176.300 0.029 0.000 1.153 60 D CA -0.196 53.824 54.000 0.033 0.000 1.038 60 D CB 0.307 41.124 40.800 0.029 0.000 1.120 60 D HN 0.531 nan 8.370 nan 0.000 0.564 61 A N -0.335 122.499 122.820 0.024 0.000 2.019 61 A HA 0.093 4.413 4.320 0.000 0.000 0.219 61 A C 2.071 179.667 177.584 0.019 0.000 1.164 61 A CA 1.963 54.013 52.037 0.021 0.000 0.644 61 A CB -1.208 17.803 19.000 0.018 0.000 0.805 61 A HN 0.653 nan 8.150 nan 0.000 0.449 62 A N -1.806 121.026 122.820 0.019 0.000 1.968 62 A HA 0.352 4.672 4.320 0.000 0.000 0.217 62 A C 1.925 179.519 177.584 0.018 0.000 1.169 62 A CA 1.676 53.723 52.037 0.017 0.000 0.638 62 A CB -0.680 18.330 19.000 0.016 0.000 0.812 62 A HN 1.841 nan 8.150 nan 0.000 0.446 63 G N -0.573 108.241 108.800 0.023 0.000 2.154 63 G HA2 -0.169 3.791 3.960 0.000 0.000 0.186 63 G HA3 -0.169 3.791 3.960 0.000 0.000 0.186 63 G C -0.080 174.838 174.900 0.029 0.000 1.000 63 G CA 0.192 45.307 45.100 0.026 0.000 0.664 63 G HN 0.959 nan 8.290 nan 0.000 0.513 64 E N 0.996 121.214 120.200 0.031 0.000 2.289 64 E HA 0.447 4.797 4.350 0.000 0.000 0.278 64 E C -0.066 176.564 176.600 0.050 0.000 1.032 64 E CA -0.626 55.794 56.400 0.034 0.000 0.854 64 E CB 1.656 31.373 29.700 0.030 0.000 1.046 64 E HN 0.156 nan 8.360 nan 0.000 0.409 65 V N 6.255 126.203 119.914 0.057 0.000 2.415 65 V HA -0.013 4.107 4.120 0.000 0.000 0.267 65 V C 1.176 177.331 176.094 0.102 0.000 1.042 65 V CA 0.056 62.408 62.300 0.087 0.000 1.000 65 V CB 0.182 32.057 31.823 0.087 0.000 1.015 65 V HN 0.727 nan 8.190 nan 0.000 0.478 66 L N 4.289 125.576 121.223 0.107 0.000 2.529 66 L HA 0.500 4.840 4.340 0.000 0.000 0.223 66 L C 1.046 177.996 176.870 0.133 0.000 1.113 66 L CA 0.592 55.493 54.840 0.101 0.000 0.861 66 L CB -0.006 42.099 42.059 0.076 0.000 1.012 66 L HN 0.809 nan 8.230 nan 0.000 0.461 67 G N -0.681 108.231 108.800 0.186 0.000 2.338 67 G HA2 0.388 4.348 3.960 0.000 0.000 0.295 67 G HA3 0.388 4.348 3.960 0.000 0.000 0.295 67 G C -2.158 172.947 174.900 0.341 0.000 1.461 67 G CA -0.442 44.797 45.100 0.232 0.000 0.817 67 G HN -0.012 nan 8.290 nan 0.000 0.556 68 Y N -1.940 118.479 120.300 0.197 0.000 2.670 68 Y HA 0.908 5.458 4.550 0.000 0.000 0.334 68 Y C -0.455 175.597 175.900 0.253 0.000 1.185 68 Y CA -1.046 57.189 58.100 0.226 0.000 1.053 68 Y CB 1.433 40.054 38.460 0.270 0.000 1.298 68 Y HN 1.743 nan 8.280 nan 0.000 0.459 69 A N 1.341 124.345 122.820 0.307 0.000 2.589 69 A HA 0.808 5.128 4.320 0.000 0.000 0.296 69 A C -1.319 176.444 177.584 0.298 0.000 1.062 69 A CA -0.058 52.087 52.037 0.179 0.000 0.686 69 A CB 1.632 20.691 19.000 0.099 0.000 1.282 69 A HN 1.253 nan 8.150 nan 0.000 0.404 70 S N -0.637 115.233 115.700 0.284 0.000 2.615 70 S HA 0.857 5.327 4.470 0.000 0.000 0.269 70 S C -1.847 172.884 174.600 0.218 0.000 1.161 70 S CA -0.337 57.990 58.200 0.212 0.000 0.817 70 S CB 1.283 64.735 63.200 0.420 0.000 1.131 70 S HN 1.767 nan 8.310 nan 0.000 0.467 71 Y N -0.731 119.632 120.300 0.104 0.000 2.588 71 Y HA 0.944 5.494 4.550 0.000 0.000 0.343 71 Y C 0.002 175.721 175.900 -0.301 0.000 1.065 71 Y CA -0.545 57.547 58.100 -0.013 0.000 1.038 71 Y CB 0.823 39.279 38.460 -0.006 0.000 1.297 71 Y HN 0.882 nan 8.280 nan 0.000 0.467 72 G N -0.132 108.601 108.800 -0.113 0.000 2.782 72 G HA2 0.369 4.330 3.960 0.000 0.000 0.304 72 G HA3 0.369 4.330 3.960 0.000 0.000 0.304 72 G C -1.682 173.080 174.900 -0.231 0.000 1.315 72 G CA -1.098 43.740 45.100 -0.438 0.000 0.791 72 G HN 0.565 nan 8.290 nan 0.000 0.519 73 D N -0.612 119.814 120.400 0.045 0.000 2.443 73 D HA 0.093 4.733 4.640 0.000 0.000 0.239 73 D C 0.121 176.537 176.300 0.194 0.000 1.136 73 D CA -0.128 53.982 54.000 0.183 0.000 0.879 73 D CB 1.768 42.696 40.800 0.212 0.000 1.195 73 D HN 0.387 nan 8.370 nan 0.000 0.443 74 W N 3.229 124.530 121.300 0.003 0.000 2.601 74 W HA 0.082 4.743 4.660 0.001 0.000 0.292 74 W C 0.214 176.658 176.519 -0.125 0.000 1.153 74 W CA 0.560 57.868 57.345 -0.060 0.000 1.448 74 W CB 0.429 29.841 29.460 -0.081 0.000 1.113 74 W HN 0.143 nan 8.180 nan 0.000 0.548 75 R N 0.737 121.045 120.500 -0.320 0.000 2.686 75 R HA 0.247 4.587 4.340 0.000 0.000 0.286 75 R C -2.198 174.032 176.300 -0.117 0.000 0.969 75 R CA -1.881 53.906 56.100 -0.522 0.000 0.898 75 R CB 1.891 31.417 30.300 -1.291 0.000 1.183 75 R HN -0.213 nan 8.270 nan 0.000 0.456 76 P HA 0.115 nan 4.420 nan 0.000 0.220 76 P C -1.154 175.864 177.300 -0.470 0.000 1.778 76 P CA 0.251 63.188 63.100 -0.271 0.000 0.912 76 P CB -0.187 31.284 31.700 -0.382 0.000 1.861 77 F N -0.206 119.835 119.950 0.152 0.000 2.578 77 F HA 0.247 4.774 4.527 0.000 0.000 0.311 77 F C 1.840 177.784 175.800 0.239 0.000 1.094 77 F CA -0.966 57.167 58.000 0.222 0.000 0.923 77 F CB 1.724 40.937 39.000 0.355 0.000 1.230 77 F HN -0.096 nan 8.300 nan 0.000 0.450 78 E N 0.721 121.103 120.200 0.304 0.000 2.209 78 E HA -0.122 4.228 4.350 0.000 0.000 0.196 78 E C 1.841 178.534 176.600 0.155 0.000 0.993 78 E CA 1.430 57.943 56.400 0.189 0.000 0.819 78 E CB -0.296 29.473 29.700 0.115 0.000 0.745 78 E HN 0.891 nan 8.360 nan 0.000 0.477 79 G N 0.027 108.899 108.800 0.121 0.000 2.509 79 G HA2 -0.174 3.786 3.960 0.000 0.000 0.218 79 G HA3 -0.174 3.786 3.960 0.000 0.000 0.218 79 G C 0.745 175.504 174.900 -0.235 0.000 1.124 79 G CA 0.246 45.275 45.100 -0.117 0.000 0.776 79 G HN 0.295 nan 8.290 nan 0.000 0.547 80 F N 0.396 120.442 119.950 0.160 0.000 2.641 80 F HA 0.225 4.752 4.527 0.000 0.000 0.302 80 F C 2.358 178.269 175.800 0.186 0.000 1.098 80 F CA -0.425 57.693 58.000 0.197 0.000 1.318 80 F CB 0.338 39.496 39.000 0.263 0.000 1.035 80 F HN 0.076 nan 8.300 nan 0.000 0.551 81 R N 0.056 120.710 120.500 0.256 0.000 2.193 81 R HA -0.053 4.288 4.340 0.000 0.000 0.229 81 R C 1.965 178.378 176.300 0.189 0.000 1.110 81 R CA 1.453 57.682 56.100 0.215 0.000 0.988 81 R CB -1.054 29.333 30.300 0.144 0.000 0.871 81 R HN 0.291 nan 8.270 nan 0.000 0.458 82 G N 0.441 109.335 108.800 0.155 0.000 2.920 82 G HA2 -0.015 3.945 3.960 0.000 0.000 0.208 82 G HA3 -0.015 3.945 3.960 0.000 0.000 0.208 82 G C -0.191 174.799 174.900 0.149 0.000 1.159 82 G CA 0.160 45.342 45.100 0.138 0.000 0.784 82 G HN 0.275 nan 8.290 nan 0.000 0.535 83 T N 0.490 115.163 114.554 0.198 0.000 2.792 83 T HA 0.528 4.878 4.350 0.000 0.000 0.280 83 T C -0.384 174.402 174.700 0.143 0.000 0.990 83 T CA -0.445 61.748 62.100 0.155 0.000 0.960 83 T CB 2.175 71.205 68.868 0.269 0.000 0.939 83 T HN 0.277 nan 8.240 nan 0.000 0.439 84 V N 0.708 120.613 119.914 -0.016 0.000 2.960 84 V HA 0.763 4.883 4.120 0.000 0.000 0.315 84 V C -0.585 175.489 176.094 -0.033 0.000 1.087 84 V CA -1.160 61.115 62.300 -0.040 0.000 0.982 84 V CB 2.117 33.770 31.823 -0.283 0.000 1.039 84 V HN 0.892 nan 8.190 nan 0.000 0.437 85 E N 1.727 121.966 120.200 0.065 0.000 2.158 85 E HA 0.501 4.851 4.350 0.000 0.000 0.271 85 E C -0.912 175.767 176.600 0.131 0.000 0.911 85 E CA -0.651 55.786 56.400 0.063 0.000 0.767 85 E CB 1.225 31.035 29.700 0.183 0.000 1.120 85 E HN 1.085 nan 8.360 nan 0.000 0.405 86 H N 0.779 119.905 119.070 0.093 0.000 2.544 86 H HA 0.702 5.259 4.556 0.000 0.000 0.342 86 H C -1.004 174.357 175.328 0.055 0.000 1.185 86 H CA -0.797 55.336 56.048 0.142 0.000 1.264 86 H CB 1.595 31.459 29.762 0.170 0.000 1.607 86 H HN 0.225 nan 8.280 nan 0.000 0.550 87 S N 0.755 116.532 115.700 0.127 0.000 2.549 87 S HA 0.570 5.040 4.470 0.000 0.000 0.280 87 S C -1.300 173.204 174.600 -0.161 0.000 1.109 87 S CA -0.915 57.208 58.200 -0.128 0.000 0.905 87 S CB 1.873 65.030 63.200 -0.073 0.000 1.081 87 S HN 0.564 nan 8.310 nan 0.000 0.477 88 V N 2.612 122.251 119.914 -0.459 0.000 2.577 88 V HA 0.527 4.647 4.120 0.000 0.000 0.303 88 V C -1.866 173.795 176.094 -0.722 0.000 1.042 88 V CA -0.615 61.446 62.300 -0.398 0.000 0.872 88 V CB 1.267 33.001 31.823 -0.149 0.000 0.998 88 V HN 0.919 nan 8.190 nan 0.000 0.423 89 Y N 2.842 122.968 120.300 -0.290 0.000 2.391 89 Y HA 0.725 5.275 4.550 0.000 0.000 0.341 89 Y C -0.177 175.659 175.900 -0.107 0.000 0.965 89 Y CA -0.986 56.975 58.100 -0.231 0.000 1.067 89 Y CB 2.257 40.490 38.460 -0.377 0.000 1.199 89 Y HN 0.364 nan 8.280 nan 0.000 0.450 90 V N 3.668 123.644 119.914 0.103 0.000 2.555 90 V HA 0.449 4.570 4.120 0.000 0.000 0.302 90 V C 0.067 176.227 176.094 0.110 0.000 1.038 90 V CA -1.311 61.045 62.300 0.094 0.000 0.887 90 V CB 1.722 33.574 31.823 0.048 0.000 0.991 90 V HN 0.706 nan 8.190 nan 0.000 0.434 91 R N 1.853 122.421 120.500 0.113 0.000 2.585 91 R HA -0.026 4.315 4.340 0.000 0.000 0.275 91 R C 1.052 177.392 176.300 0.068 0.000 1.018 91 R CA 0.004 56.161 56.100 0.096 0.000 1.072 91 R CB 0.270 30.623 30.300 0.089 0.000 0.953 91 R HN 0.821 nan 8.270 nan 0.000 0.419 92 D N 1.700 122.135 120.400 0.058 0.000 2.182 92 D HA -0.191 4.449 4.640 0.000 0.000 0.201 92 D C 0.969 177.289 176.300 0.033 0.000 0.986 92 D CA 1.595 55.621 54.000 0.042 0.000 0.847 92 D CB 0.111 40.931 40.800 0.034 0.000 0.942 92 D HN 0.676 nan 8.370 nan 0.000 0.467 93 D N -0.901 119.519 120.400 0.034 0.000 2.349 93 D HA -0.093 4.547 4.640 0.000 0.000 0.224 93 D C 0.904 177.221 176.300 0.028 0.000 1.029 93 D CA 0.317 54.333 54.000 0.027 0.000 0.879 93 D CB -0.023 40.793 40.800 0.026 0.000 0.906 93 D HN 0.209 nan 8.370 nan 0.000 0.528 94 Q N 0.220 120.040 119.800 0.034 0.000 2.171 94 Q HA 0.208 4.549 4.340 0.000 0.000 0.218 94 Q C 0.264 176.282 176.000 0.029 0.000 0.822 94 Q CA -0.263 55.561 55.803 0.034 0.000 0.987 94 Q CB 1.089 29.854 28.738 0.045 0.000 1.144 94 Q HN 0.312 nan 8.270 nan 0.000 0.494 95 R N 0.006 120.521 120.500 0.026 0.000 2.784 95 R HA 0.205 4.545 4.340 0.000 0.000 0.266 95 R C 0.939 177.247 176.300 0.014 0.000 1.044 95 R CA 0.919 57.031 56.100 0.020 0.000 1.151 95 R CB 0.076 30.387 30.300 0.018 0.000 1.037 95 R HN 0.318 nan 8.270 nan 0.000 0.478 96 G N 1.238 110.044 108.800 0.009 0.000 2.283 96 G HA2 -0.330 3.631 3.960 0.000 0.000 0.280 96 G HA3 -0.330 3.631 3.960 0.000 0.000 0.280 96 G C 0.257 175.161 174.900 0.007 0.000 1.029 96 G CA 0.746 45.850 45.100 0.006 0.000 0.840 96 G HN 0.633 nan 8.290 nan 0.000 0.505 97 K N -0.884 119.521 120.400 0.008 0.000 2.469 97 K HA 0.426 4.747 4.320 0.000 0.000 0.204 97 K C 1.712 178.316 176.600 0.008 0.000 1.047 97 K CA 0.139 56.432 56.287 0.010 0.000 1.072 97 K CB 0.883 33.392 32.500 0.015 0.000 0.863 97 K HN 1.178 nan 8.250 nan 0.000 0.530 98 G N 1.618 110.419 108.800 0.002 0.000 2.184 98 G HA2 -0.304 3.656 3.960 0.000 0.000 0.264 98 G HA3 -0.304 3.656 3.960 0.000 0.000 0.264 98 G C 0.798 175.697 174.900 -0.003 0.000 0.975 98 G CA 0.293 45.392 45.100 -0.003 0.000 0.642 98 G HN 0.243 nan 8.290 nan 0.000 0.536 99 L N 0.359 121.585 121.223 0.004 0.000 2.093 99 L HA 0.073 4.413 4.340 0.000 0.000 0.208 99 L C 3.123 179.990 176.870 -0.005 0.000 1.085 99 L CA 1.666 56.512 54.840 0.010 0.000 0.755 99 L CB -0.787 41.288 42.059 0.026 0.000 0.904 99 L HN 0.355 nan 8.230 nan 0.000 0.435 100 G N -0.057 108.730 108.800 -0.022 0.000 2.480 100 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 100 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 100 G C 1.600 176.454 174.900 -0.078 0.000 1.200 100 G CA 1.053 46.119 45.100 -0.057 0.000 0.782 100 G HN 0.165 nan 8.290 nan 0.000 0.554 101 V N 0.611 120.486 119.914 -0.065 0.000 2.282 101 V HA -0.233 3.887 4.120 0.000 0.000 0.249 101 V C 3.082 179.151 176.094 -0.041 0.000 1.057 101 V CA 2.156 64.419 62.300 -0.062 0.000 1.032 101 V CB -0.452 31.347 31.823 -0.040 0.000 0.645 101 V HN 0.326 nan 8.190 nan 0.000 0.447 102 Q N -0.628 119.160 119.800 -0.020 0.000 2.084 102 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 102 Q C 2.248 178.249 176.000 0.002 0.000 0.978 102 Q CA 1.566 57.367 55.803 -0.003 0.000 0.844 102 Q CB -0.480 28.264 28.738 0.008 0.000 0.898 102 Q HN 0.559 nan 8.270 nan 0.000 0.426 103 L N -0.189 121.033 121.223 -0.001 0.000 2.027 103 L HA -0.182 4.158 4.340 0.000 0.000 0.206 103 L C 2.287 179.152 176.870 -0.009 0.000 1.074 103 L CA 0.539 55.385 54.840 0.011 0.000 0.745 103 L CB -0.456 41.613 42.059 0.016 0.000 0.898 103 L HN 0.186 nan 8.230 nan 0.000 0.433 104 L N -0.140 121.047 121.223 -0.060 0.000 2.017 104 L HA -0.248 4.092 4.340 0.000 0.000 0.208 104 L C 2.594 179.437 176.870 -0.045 0.000 1.073 104 L CA 1.760 56.537 54.840 -0.104 0.000 0.745 104 L CB -0.752 41.179 42.059 -0.214 0.000 0.894 104 L HN 0.312 nan 8.230 nan 0.000 0.432 105 Q N -0.885 118.899 119.800 -0.027 0.000 2.077 105 Q HA -0.262 4.078 4.340 0.000 0.000 0.206 105 Q C 2.075 178.083 176.000 0.013 0.000 0.989 105 Q CA 2.242 58.043 55.803 -0.004 0.000 0.853 105 Q CB -0.206 28.529 28.738 -0.005 0.000 0.907 105 Q HN 0.614 nan 8.270 nan 0.000 0.418 106 A N 0.348 123.181 122.820 0.021 0.000 1.898 106 A HA -0.156 4.165 4.320 0.000 0.000 0.216 106 A C 1.965 179.589 177.584 0.066 0.000 1.181 106 A CA 1.172 53.233 52.037 0.040 0.000 0.620 106 A CB -0.653 18.373 19.000 0.043 0.000 0.819 106 A HN 0.453 nan 8.150 nan 0.000 0.442 107 L N -0.122 121.147 121.223 0.076 0.000 2.046 107 L HA -0.107 4.233 4.340 0.000 0.000 0.208 107 L C 2.295 179.268 176.870 0.172 0.000 1.077 107 L CA 1.530 56.463 54.840 0.154 0.000 0.747 107 L CB -0.460 41.685 42.059 0.144 0.000 0.896 107 L HN 0.438 nan 8.230 nan 0.000 0.432 108 I N -0.888 119.722 120.570 0.067 0.000 2.226 108 I HA -0.312 3.858 4.170 0.000 0.000 0.245 108 I C 2.511 178.647 176.117 0.033 0.000 1.100 108 I CA 1.511 62.825 61.300 0.022 0.000 1.374 108 I CB -0.327 37.667 38.000 -0.010 0.000 1.057 108 I HN 0.384 nan 8.210 nan 0.000 0.413 109 E N 0.910 121.135 120.200 0.043 0.000 2.085 109 E HA -0.310 4.040 4.350 0.000 0.000 0.194 109 E C 2.302 178.944 176.600 0.071 0.000 0.994 109 E CA 1.305 57.730 56.400 0.041 0.000 0.801 109 E CB 0.057 29.779 29.700 0.036 0.000 0.743 109 E HN 0.162 nan 8.360 nan 0.000 0.453 110 R N 0.521 121.091 120.500 0.116 0.000 2.075 110 R HA -0.048 4.292 4.340 0.000 0.000 0.232 110 R C 2.061 178.493 176.300 0.220 0.000 1.126 110 R CA 1.689 57.886 56.100 0.162 0.000 0.963 110 R CB -0.796 29.612 30.300 0.180 0.000 0.858 110 R HN 0.230 nan 8.270 nan 0.000 0.435 111 A N 0.482 123.443 122.820 0.233 0.000 1.902 111 A HA -0.167 4.153 4.320 0.000 0.000 0.217 111 A C 2.198 179.808 177.584 0.043 0.000 1.181 111 A CA 1.652 53.741 52.037 0.086 0.000 0.623 111 A CB -0.478 18.407 19.000 -0.192 0.000 0.818 111 A HN 0.355 nan 8.150 nan 0.000 0.443 112 R N -0.634 119.881 120.500 0.026 0.000 2.080 112 R HA -0.135 4.205 4.340 0.000 0.000 0.236 112 R C 2.496 178.819 176.300 0.038 0.000 1.137 112 R CA 1.377 57.486 56.100 0.015 0.000 0.943 112 R CB -0.527 29.774 30.300 0.002 0.000 0.846 112 R HN 0.515 nan 8.270 nan 0.000 0.431 113 A N 0.927 123.779 122.820 0.054 0.000 1.978 113 A HA -0.195 4.125 4.320 0.000 0.000 0.220 113 A C 1.815 179.436 177.584 0.063 0.000 1.170 113 A CA 1.268 53.337 52.037 0.053 0.000 0.636 113 A CB -0.295 18.739 19.000 0.056 0.000 0.810 113 A HN 0.369 nan 8.150 nan 0.000 0.448 114 Q N -1.443 118.412 119.800 0.092 0.000 2.444 114 Q HA 0.212 4.553 4.340 0.000 0.000 0.206 114 Q C 0.957 177.007 176.000 0.083 0.000 0.948 114 Q CA 0.293 56.158 55.803 0.104 0.000 0.946 114 Q CB -0.024 28.822 28.738 0.180 0.000 1.027 114 Q HN 0.873 nan 8.270 nan 0.000 0.513 115 G N 1.386 110.223 108.800 0.062 0.000 2.221 115 G HA2 -0.277 3.684 3.960 0.000 0.000 0.265 115 G HA3 -0.277 3.684 3.960 0.000 0.000 0.265 115 G C -0.014 174.923 174.900 0.062 0.000 1.041 115 G CA 0.022 45.153 45.100 0.052 0.000 0.807 115 G HN 0.230 nan 8.290 nan 0.000 0.502 116 L N -1.789 119.466 121.223 0.054 0.000 2.468 116 L HA 0.578 4.918 4.340 0.000 0.000 0.254 116 L C 1.592 178.502 176.870 0.066 0.000 1.171 116 L CA -0.500 54.370 54.840 0.051 0.000 0.809 116 L CB 0.744 42.793 42.059 -0.017 0.000 1.155 116 L HN 0.245 nan 8.230 nan 0.000 0.473 117 H N -0.611 118.432 119.070 -0.045 0.000 2.501 117 H HA 0.374 4.930 4.556 0.000 0.000 0.281 117 H C -0.212 175.060 175.328 -0.093 0.000 0.988 117 H CA 0.312 56.326 56.048 -0.058 0.000 1.232 117 H CB 0.744 30.483 29.762 -0.038 0.000 1.455 117 H HN 0.226 nan 8.280 nan 0.000 0.501 121 A N 2.967 125.718 122.820 -0.116 0.000 2.317 121 A HA 0.980 5.300 4.320 0.000 0.000 0.327 121 A C 0.059 177.522 177.584 -0.201 0.000 1.178 121 A CA -0.019 51.748 52.037 -0.451 0.000 0.817 121 A CB 1.558 20.091 19.000 -0.778 0.000 1.189 121 A HN 1.898 nan 8.150 nan 0.000 0.489 122 A N 2.941 125.617 122.820 -0.239 0.000 2.267 122 A HA 0.694 5.014 4.320 0.000 0.000 0.315 122 A C -0.581 176.770 177.584 -0.387 0.000 1.297 122 A CA -0.271 51.596 52.037 -0.283 0.000 0.865 122 A CB -0.051 18.820 19.000 -0.214 0.000 1.165 122 A HN 0.721 nan 8.150 nan 0.000 0.513 123 I N 1.865 122.216 120.570 -0.365 0.000 2.466 123 I HA 0.250 4.420 4.170 0.000 0.000 0.289 123 I C 0.320 176.355 176.117 -0.137 0.000 1.026 123 I CA -0.653 60.492 61.300 -0.257 0.000 1.078 123 I CB 1.908 39.755 38.000 -0.255 0.000 1.249 123 I HN 0.673 nan 8.210 nan 0.000 0.429 124 E N 4.089 124.303 120.200 0.024 0.000 2.480 124 E HA 0.012 4.362 4.350 0.000 0.000 0.258 124 E C 0.523 177.196 176.600 0.121 0.000 0.984 124 E CA 0.280 56.840 56.400 0.267 0.000 0.930 124 E CB 0.968 30.938 29.700 0.449 0.000 0.936 124 E HN 0.677 nan 8.360 nan 0.000 0.466 125 S N 3.252 119.019 115.700 0.112 0.000 2.399 125 S HA -0.126 4.344 4.470 0.000 0.000 0.231 125 S C 1.577 176.203 174.600 0.043 0.000 1.022 125 S CA 1.077 59.306 58.200 0.049 0.000 0.983 125 S CB -0.010 63.217 63.200 0.045 0.000 0.803 125 S HN 0.729 nan 8.310 nan 0.000 0.480 126 G N 1.470 110.305 108.800 0.057 0.000 2.679 126 G HA2 -0.110 3.850 3.960 0.000 0.000 0.212 126 G HA3 -0.110 3.850 3.960 0.000 0.000 0.212 126 G C 0.615 175.536 174.900 0.036 0.000 1.137 126 G CA -0.088 45.036 45.100 0.040 0.000 0.787 126 G HN 0.364 nan 8.290 nan 0.000 0.534 127 N N 1.277 120.003 118.700 0.043 0.000 2.895 127 N HA 0.337 5.077 4.740 0.000 0.000 0.277 127 N C 1.544 177.068 175.510 0.023 0.000 1.185 127 N CA 0.260 53.332 53.050 0.036 0.000 1.106 127 N CB 0.669 39.182 38.487 0.044 0.000 1.422 127 N HN 0.086 nan 8.380 nan 0.000 0.521 128 A N 2.726 125.559 122.820 0.021 0.000 1.933 128 A HA -0.102 4.218 4.320 0.000 0.000 0.218 128 A C 2.166 179.763 177.584 0.022 0.000 1.175 128 A CA 1.715 53.763 52.037 0.019 0.000 0.628 128 A CB -0.585 18.425 19.000 0.016 0.000 0.814 128 A HN 0.598 nan 8.150 nan 0.000 0.444 129 A N -0.789 122.043 122.820 0.021 0.000 1.877 129 A HA -0.128 4.193 4.320 0.000 0.000 0.216 129 A C 2.513 180.115 177.584 0.031 0.000 1.186 129 A CA 2.273 54.322 52.037 0.020 0.000 0.620 129 A CB -0.938 18.071 19.000 0.015 0.000 0.822 129 A HN 0.591 nan 8.150 nan 0.000 0.443 130 S N -0.633 115.092 115.700 0.041 0.000 2.387 130 S HA -0.055 4.415 4.470 0.000 0.000 0.226 130 S C 1.920 176.610 174.600 0.149 0.000 1.026 130 S CA 1.106 59.359 58.200 0.088 0.000 0.972 130 S CB -0.531 62.698 63.200 0.050 0.000 0.814 130 S HN 0.469 nan 8.310 nan 0.000 0.477 131 I N 1.371 121.974 120.570 0.055 0.000 2.208 131 I HA -0.118 4.053 4.170 0.000 0.000 0.245 131 I C 2.700 178.864 176.117 0.079 0.000 1.097 131 I CA 1.286 62.611 61.300 0.042 0.000 1.363 131 I CB -0.883 37.124 38.000 0.013 0.000 1.051 131 I HN 0.456 nan 8.210 nan 0.000 0.413 132 G N 0.832 109.667 108.800 0.057 0.000 2.402 132 G HA2 -0.208 3.752 3.960 0.000 0.000 0.216 132 G HA3 -0.208 3.752 3.960 0.000 0.000 0.216 132 G C 1.741 176.664 174.900 0.040 0.000 1.162 132 G CA 0.281 45.409 45.100 0.046 0.000 0.777 132 G HN 0.321 nan 8.290 nan 0.000 0.539 133 L N -0.236 121.000 121.223 0.022 0.000 2.012 133 L HA -0.150 4.191 4.340 0.000 0.000 0.210 133 L C 2.728 179.537 176.870 -0.102 0.000 1.073 133 L CA 1.755 56.560 54.840 -0.058 0.000 0.748 133 L CB -0.509 41.479 42.059 -0.118 0.000 0.891 133 L HN 0.312 nan 8.230 nan 0.000 0.431 134 H N -0.566 118.460 119.070 -0.074 0.000 2.389 134 H HA -0.199 4.358 4.556 0.000 0.000 0.299 134 H C 2.315 177.716 175.328 0.122 0.000 1.081 134 H CA 1.731 57.716 56.048 -0.104 0.000 1.345 134 H CB -0.012 29.558 29.762 -0.321 0.000 1.393 134 H HN 0.375 nan 8.280 nan 0.000 0.520 135 R N 1.433 122.047 120.500 0.190 0.000 2.105 135 R HA -0.112 4.228 4.340 0.000 0.000 0.239 135 R C 2.302 178.671 176.300 0.114 0.000 1.135 135 R CA 1.150 57.342 56.100 0.153 0.000 0.967 135 R CB 0.018 30.375 30.300 0.097 0.000 0.861 135 R HN 0.203 nan 8.270 nan 0.000 0.442 136 R N -0.113 120.432 120.500 0.076 0.000 2.152 136 R HA -0.060 4.280 4.340 0.000 0.000 0.232 136 R C 1.643 177.975 176.300 0.054 0.000 1.117 136 R CA 1.052 57.179 56.100 0.045 0.000 0.981 136 R CB -0.086 30.223 30.300 0.015 0.000 0.870 136 R HN 0.276 nan 8.270 nan 0.000 0.451 137 L N -0.542 120.743 121.223 0.103 0.000 2.653 137 L HA 0.234 4.574 4.340 0.000 0.000 0.231 137 L C 0.823 177.768 176.870 0.124 0.000 1.153 137 L CA 0.152 55.067 54.840 0.125 0.000 0.933 137 L CB 0.670 42.819 42.059 0.151 0.000 1.175 137 L HN 0.452 nan 8.230 nan 0.000 0.473 138 G N -0.566 108.303 108.800 0.115 0.000 2.157 138 G HA2 -0.291 3.669 3.960 0.000 0.000 0.239 138 G HA3 -0.291 3.669 3.960 0.000 0.000 0.239 138 G C 0.181 175.064 174.900 -0.028 0.000 0.982 138 G CA -0.525 44.581 45.100 0.010 0.000 0.650 138 G HN 0.177 nan 8.290 nan 0.000 0.527 139 F N 1.313 121.275 119.950 0.020 0.000 2.506 139 F HA 0.494 5.021 4.527 0.000 0.000 0.351 139 F C 1.128 176.942 175.800 0.023 0.000 1.136 139 F CA 0.353 58.375 58.000 0.036 0.000 1.298 139 F CB 0.601 39.671 39.000 0.117 0.000 1.145 139 F HN 0.109 nan 8.300 nan 0.000 0.593 140 E N 2.416 122.710 120.200 0.157 0.000 2.256 140 E HA 0.409 4.760 4.350 0.000 0.000 0.267 140 E C -0.782 175.880 176.600 0.103 0.000 0.892 140 E CA -0.944 55.514 56.400 0.096 0.000 0.775 140 E CB 2.218 31.937 29.700 0.031 0.000 1.207 140 E HN 0.400 nan 8.360 nan 0.000 0.420 141 I N 2.247 122.865 120.570 0.081 0.000 2.598 141 I HA -0.091 4.079 4.170 0.000 0.000 0.284 141 I C 1.017 177.177 176.117 0.071 0.000 1.140 141 I CA 0.758 62.103 61.300 0.075 0.000 1.420 141 I CB 0.431 38.465 38.000 0.056 0.000 1.387 141 I HN 0.565 nan 8.210 nan 0.000 0.553 142 S N 3.008 118.764 115.700 0.094 0.000 2.787 142 S HA 0.377 4.847 4.470 0.000 0.000 0.255 142 S C 0.237 174.921 174.600 0.141 0.000 1.051 142 S CA -0.132 58.119 58.200 0.085 0.000 1.124 142 S CB 0.844 64.066 63.200 0.037 0.000 1.104 142 S HN 0.772 nan 8.310 nan 0.000 0.623 143 G N 0.472 109.396 108.800 0.207 0.000 2.733 143 G HA2 0.596 4.556 3.960 0.000 0.000 0.297 143 G HA3 0.596 4.556 3.960 0.000 0.000 0.297 143 G C -1.856 173.132 174.900 0.145 0.000 1.422 143 G CA -0.488 44.770 45.100 0.262 0.000 0.942 143 G HN 0.222 nan 8.290 nan 0.000 0.510 147 Q N 0.099 119.885 119.800 -0.023 0.000 2.481 147 Q HA -0.206 4.134 4.340 0.000 0.000 0.272 147 Q C 1.048 176.990 176.000 -0.097 0.000 1.157 147 Q CA 0.965 56.707 55.803 -0.102 0.000 0.935 147 Q CB -2.050 26.436 28.738 -0.419 0.000 1.338 147 Q HN 0.529 nan 8.270 nan 0.000 0.494 148 V N -4.398 115.555 119.914 0.066 0.000 3.306 148 V HA 0.297 4.417 4.120 0.000 0.000 0.264 148 V C 0.948 177.201 176.094 0.265 0.000 1.149 148 V CA 1.287 63.656 62.300 0.115 0.000 1.143 148 V CB 0.551 32.445 31.823 0.118 0.000 0.767 148 V HN 0.364 nan 8.190 nan 0.000 0.476 149 G N 0.243 109.258 108.800 0.358 0.000 2.798 149 G HA2 0.699 4.659 3.960 0.000 0.000 0.286 149 G HA3 0.699 4.659 3.960 0.000 0.000 0.286 149 G C -1.489 173.462 174.900 0.085 0.000 1.389 149 G CA -0.616 44.692 45.100 0.346 0.000 0.894 149 G HN 0.559 nan 8.290 nan 0.000 0.488 150 Q N -0.756 118.987 119.800 -0.095 0.000 2.379 150 Q HA 0.758 5.098 4.340 0.000 0.000 0.278 150 Q C -1.576 174.172 176.000 -0.419 0.000 1.068 150 Q CA -1.057 54.605 55.803 -0.235 0.000 0.816 150 Q CB 3.006 31.630 28.738 -0.189 0.000 1.387 150 Q HN 0.488 nan 8.270 nan 0.000 0.413 151 K N 1.172 121.291 120.400 -0.468 0.000 2.587 151 K HA 0.417 4.738 4.320 0.000 0.000 0.276 151 K C -1.319 175.042 176.600 -0.400 0.000 0.956 151 K CA -0.665 55.278 56.287 -0.575 0.000 0.857 151 K CB 1.271 33.278 32.500 -0.822 0.000 1.431 151 K HN 0.604 nan 8.250 nan 0.000 0.420 152 F N 1.053 120.894 119.950 -0.183 0.000 3.084 152 F HA -0.213 4.314 4.527 0.000 0.000 0.286 152 F C 0.953 176.650 175.800 -0.171 0.000 0.855 152 F CA 1.378 59.286 58.000 -0.153 0.000 1.091 152 F CB -2.054 36.864 39.000 -0.136 0.000 1.177 152 F HN 0.945 nan 8.300 nan 0.000 0.542 153 G N 0.179 108.907 108.800 -0.120 0.000 2.153 153 G HA2 -0.322 3.638 3.960 0.000 0.000 0.252 153 G HA3 -0.322 3.638 3.960 0.000 0.000 0.252 153 G C 0.273 175.019 174.900 -0.256 0.000 0.994 153 G CA 0.415 45.405 45.100 -0.184 0.000 0.698 153 G HN 0.987 nan 8.290 nan 0.000 0.521 154 R N -1.603 118.740 120.500 -0.261 0.000 2.795 154 R HA 0.617 4.957 4.340 0.000 0.000 0.275 154 R C -0.283 175.835 176.300 -0.303 0.000 0.981 154 R CA -1.492 54.432 56.100 -0.293 0.000 0.917 154 R CB 1.111 31.337 30.300 -0.124 0.000 1.202 154 R HN 0.139 nan 8.270 nan 0.000 0.469 155 W N 2.088 123.327 121.300 -0.101 0.000 2.181 155 W HA 0.327 4.987 4.660 0.000 0.000 0.335 155 W C -0.104 176.313 176.519 -0.170 0.000 1.310 155 W CA -0.587 56.683 57.345 -0.124 0.000 1.226 155 W CB 0.547 29.966 29.460 -0.068 0.000 1.155 155 W HN 0.180 nan 8.180 nan 0.000 0.565 156 L N 2.926 124.162 121.223 0.021 0.000 2.370 156 L HA 0.387 4.727 4.340 0.000 0.000 0.266 156 L C -0.537 176.366 176.870 0.055 0.000 1.002 156 L CA -1.173 53.578 54.840 -0.147 0.000 0.818 156 L CB 1.604 43.212 42.059 -0.753 0.000 1.325 156 L HN 0.279 nan 8.230 nan 0.000 0.418 157 D N 1.906 122.385 120.400 0.131 0.000 2.229 157 D HA 0.580 5.221 4.640 0.000 0.000 0.249 157 D C -0.862 175.601 176.300 0.273 0.000 1.027 157 D CA -0.269 53.832 54.000 0.170 0.000 0.923 157 D CB 2.470 43.322 40.800 0.085 0.000 1.174 157 D HN 0.044 nan 8.370 nan 0.000 0.443 158 L N 0.653 121.955 121.223 0.133 0.000 2.365 158 L HA 0.457 4.798 4.340 0.000 0.000 0.273 158 L C -0.661 176.085 176.870 -0.206 0.000 1.000 158 L CA -0.175 54.620 54.840 -0.075 0.000 0.819 158 L CB 2.039 43.915 42.059 -0.306 0.000 1.284 158 L HN 0.238 nan 8.230 nan 0.000 0.418 159 T N 4.969 119.379 114.554 -0.240 0.000 2.771 159 T HA 0.523 4.873 4.350 0.000 0.000 0.281 159 T C -0.191 174.334 174.700 -0.293 0.000 0.982 159 T CA -0.004 61.981 62.100 -0.192 0.000 0.978 159 T CB 0.389 69.202 68.868 -0.092 0.000 0.930 159 T HN 0.288 nan 8.240 nan 0.000 0.447 163 L N 2.143 123.057 121.223 -0.515 0.000 2.376 163 L HA 0.554 4.894 4.340 0.000 0.000 0.275 163 L C -1.446 175.146 176.870 -0.463 0.000 0.987 163 L CA -0.307 54.093 54.840 -0.734 0.000 0.828 163 L CB 1.947 43.142 42.059 -1.440 0.000 1.249 163 L HN 0.783 nan 8.230 nan 0.000 0.409 164 N N 4.811 123.283 118.700 -0.380 0.000 2.411 164 N HA 0.172 4.913 4.740 0.000 0.000 0.259 164 N C 0.614 175.905 175.510 -0.365 0.000 1.103 164 N CA 0.063 52.869 53.050 -0.408 0.000 0.954 164 N CB 0.970 39.248 38.487 -0.350 0.000 1.085 164 N HN 0.831 nan 8.380 nan 0.000 0.485 165 L N 1.635 122.636 121.223 -0.370 0.000 2.418 165 L HA 0.120 4.461 4.340 0.000 0.000 0.218 165 L C 0.279 177.051 176.870 -0.163 0.000 1.125 165 L CA 0.627 55.325 54.840 -0.237 0.000 0.835 165 L CB 0.034 41.984 42.059 -0.181 0.000 0.953 165 L HN 0.448 nan 8.230 nan 0.000 0.454 166 D N -0.955 119.332 120.400 -0.189 0.000 2.752 166 D HA 0.137 4.777 4.640 0.000 0.000 0.242 166 D C -2.180 174.117 176.300 -0.006 0.000 1.295 166 D CA -1.181 52.790 54.000 -0.048 0.000 0.846 166 D CB 1.067 41.899 40.800 0.055 0.000 1.454 166 D HN -0.173 nan 8.370 nan 0.000 0.535 167 P HA 0.066 nan 4.420 nan 0.000 0.249 167 P C 0.996 178.309 177.300 0.022 0.000 1.229 167 P CA 0.378 63.469 63.100 -0.015 0.000 0.788 167 P CB 0.023 31.684 31.700 -0.064 0.000 1.072 168 T N -4.063 110.504 114.554 0.021 0.000 3.081 168 T HA 0.110 4.461 4.350 0.000 0.000 0.250 168 T C 1.074 175.790 174.700 0.027 0.000 1.100 168 T CA -0.144 61.966 62.100 0.017 0.000 1.038 168 T CB -0.350 68.521 68.868 0.004 0.000 0.962 168 T HN -0.046 nan 8.240 nan 0.000 0.516 169 R N 1.946 122.481 120.500 0.059 0.000 2.429 169 R HA 0.321 4.661 4.340 0.000 0.000 0.302 169 R C 0.823 177.130 176.300 0.012 0.000 1.268 169 R CA -0.136 55.986 56.100 0.038 0.000 1.090 169 R CB -0.144 30.192 30.300 0.060 0.000 1.102 169 R HN 0.195 nan 8.270 nan 0.000 0.522 170 S N 1.759 117.455 115.700 -0.007 0.000 2.419 170 S HA -0.064 4.406 4.470 0.000 0.000 0.233 170 S C 0.560 175.130 174.600 -0.049 0.000 1.016 170 S CA 1.113 59.303 58.200 -0.018 0.000 0.974 170 S CB 0.217 63.407 63.200 -0.016 0.000 0.786 170 S HN 0.694 nan 8.310 nan 0.000 0.492 171 A N 1.280 124.058 122.820 -0.070 0.000 2.539 171 A HA 0.696 5.017 4.320 0.000 0.000 0.296 171 A C -2.604 174.905 177.584 -0.126 0.000 1.073 171 A CA -1.679 50.303 52.037 -0.092 0.000 0.700 171 A CB 0.452 19.415 19.000 -0.061 0.000 1.296 171 A HN 0.091 nan 8.150 nan 0.000 0.405 172 P HA 0.000 nan 4.420 nan 0.000 0.216 172 P CA 0.000 63.014 63.100 -0.143 0.000 0.800 172 P CB 0.000 31.626 31.700 -0.123 0.000 0.726