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 3hyu_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTAAEKSA ILDLWGKVNV GEIGAEALGR LLVVYPWTQR FFEKFGDLSS DATA SEQUENCE ASAIMSNAHV KSHGAKVLAS FSEGLKHLQD LKGTFAKLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNMI VIALAHHHPS EFTPCTQAAF QKVTAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.119 176.094 0.042 0.000 1.182 1 V CA 0.000 62.317 62.300 0.028 0.000 1.235 1 V CB 0.000 31.826 31.823 0.006 0.000 1.184 2 H N 5.227 124.281 119.070 -0.027 0.000 2.467 2 H HA 0.794 5.338 4.556 -0.020 0.000 0.326 2 H C -1.063 174.242 175.328 -0.040 0.000 1.094 2 H CA -0.346 55.683 56.048 -0.032 0.000 1.253 2 H CB 1.413 31.160 29.762 -0.025 0.000 1.439 2 H HN 0.649 nan 8.280 nan 0.000 0.479 3 L N 4.567 125.477 121.223 -0.521 0.000 2.329 3 L HA 0.353 4.681 4.340 -0.020 0.000 0.279 3 L C 0.449 177.033 176.870 -0.477 0.000 1.014 3 L CA -1.015 53.611 54.840 -0.356 0.000 0.814 3 L CB 2.020 43.926 42.059 -0.255 0.000 1.257 3 L HN 0.784 nan 8.230 nan 0.000 0.424 4 T N -0.820 113.614 114.554 -0.200 0.000 2.868 4 T HA 0.316 4.654 4.350 -0.020 0.000 0.292 4 T C 1.274 175.907 174.700 -0.112 0.000 1.028 4 T CA -0.048 61.995 62.100 -0.096 0.000 1.059 4 T CB 1.519 70.388 68.868 0.001 0.000 0.991 4 T HN 0.664 nan 8.240 nan 0.000 0.531 5 A N 1.748 124.525 122.820 -0.072 0.000 1.948 5 A HA 0.075 4.384 4.320 -0.020 0.000 0.220 5 A C 2.677 180.224 177.584 -0.061 0.000 1.177 5 A CA 2.123 54.119 52.037 -0.068 0.000 0.636 5 A CB -1.600 17.375 19.000 -0.041 0.000 0.815 5 A HN 1.304 nan 8.150 nan 0.000 0.449 6 A N -0.228 122.565 122.820 -0.045 0.000 1.883 6 A HA -0.220 4.089 4.320 -0.020 0.000 0.217 6 A C 1.930 179.480 177.584 -0.057 0.000 1.186 6 A CA 1.821 53.835 52.037 -0.038 0.000 0.624 6 A CB -0.618 18.368 19.000 -0.023 0.000 0.822 6 A HN 0.649 nan 8.150 nan 0.000 0.444 7 E N -0.211 119.945 120.200 -0.075 0.000 2.051 7 E HA -0.194 4.144 4.350 -0.020 0.000 0.192 7 E C 2.099 178.608 176.600 -0.152 0.000 0.991 7 E CA 1.455 57.791 56.400 -0.106 0.000 0.799 7 E CB -0.167 29.468 29.700 -0.108 0.000 0.748 7 E HN 0.593 nan 8.360 nan 0.000 0.449 8 K N 0.415 120.724 120.400 -0.152 0.000 2.103 8 K HA -0.094 4.214 4.320 -0.020 0.000 0.207 8 K C 2.372 178.893 176.600 -0.132 0.000 1.048 8 K CA 1.286 57.471 56.287 -0.170 0.000 0.930 8 K CB -0.081 32.325 32.500 -0.156 0.000 0.716 8 K HN -0.058 nan 8.250 nan 0.000 0.444 9 S N 0.808 116.456 115.700 -0.087 0.000 2.383 9 S HA -0.103 4.356 4.470 -0.020 0.000 0.227 9 S C 2.122 176.706 174.600 -0.027 0.000 1.026 9 S CA 1.085 59.257 58.200 -0.047 0.000 0.981 9 S CB -0.157 63.026 63.200 -0.029 0.000 0.818 9 S HN 0.431 nan 8.310 nan 0.000 0.472 10 A N 1.471 124.266 122.820 -0.042 0.000 1.902 10 A HA -0.059 4.249 4.320 -0.020 0.000 0.217 10 A C 2.045 179.638 177.584 0.015 0.000 1.181 10 A CA 1.188 53.224 52.037 -0.001 0.000 0.623 10 A CB -0.688 18.302 19.000 -0.017 0.000 0.818 10 A HN 0.474 nan 8.150 nan 0.000 0.443 11 I N -0.490 119.973 120.570 -0.178 0.000 2.113 11 I HA -0.257 3.901 4.170 -0.020 0.000 0.238 11 I C 2.359 178.489 176.117 0.023 0.000 1.070 11 I CA 1.334 62.404 61.300 -0.383 0.000 1.332 11 I CB -0.314 37.288 38.000 -0.664 0.000 1.044 11 I HN 0.271 nan 8.210 nan 0.000 0.402 12 L N -0.061 121.159 121.223 -0.005 0.000 2.156 12 L HA -0.166 4.162 4.340 -0.020 0.000 0.208 12 L C 2.059 179.026 176.870 0.162 0.000 1.095 12 L CA 0.824 55.720 54.840 0.094 0.000 0.770 12 L CB -0.653 41.408 42.059 0.003 0.000 0.914 12 L HN 0.234 nan 8.230 nan 0.000 0.439 13 D N 0.298 120.769 120.400 0.118 0.000 2.104 13 D HA -0.200 4.428 4.640 -0.020 0.000 0.194 13 D C 2.034 178.428 176.300 0.156 0.000 0.994 13 D CA 1.196 55.264 54.000 0.114 0.000 0.830 13 D CB -0.144 40.707 40.800 0.085 0.000 0.959 13 D HN 0.115 nan 8.370 nan 0.000 0.452 14 L N -0.077 121.288 121.223 0.237 0.000 2.056 14 L HA -0.067 4.261 4.340 -0.020 0.000 0.207 14 L C 2.036 179.031 176.870 0.208 0.000 1.078 14 L CA 1.521 56.497 54.840 0.227 0.000 0.749 14 L CB -0.666 41.618 42.059 0.375 0.000 0.901 14 L HN 0.232 nan 8.230 nan 0.000 0.433 15 W N 0.430 121.824 121.300 0.157 0.000 2.350 15 W HA -0.156 4.492 4.660 -0.020 0.000 0.289 15 W C 1.906 178.451 176.519 0.044 0.000 1.215 15 W CA 1.235 58.656 57.345 0.126 0.000 1.236 15 W CB -0.290 29.273 29.460 0.172 0.000 1.130 15 W HN 0.423 nan 8.180 nan 0.000 0.541 16 G N 0.307 109.201 108.800 0.157 0.000 2.559 16 G HA2 -0.239 3.709 3.960 -0.020 0.000 0.216 16 G HA3 -0.239 3.709 3.960 -0.020 0.000 0.216 16 G C 1.381 176.259 174.900 -0.036 0.000 1.126 16 G CA 0.537 45.668 45.100 0.053 0.000 0.778 16 G HN 0.264 nan 8.290 nan 0.000 0.543 17 K N -0.506 119.840 120.400 -0.090 0.000 2.358 17 K HA 0.269 4.577 4.320 -0.020 0.000 0.200 17 K C -0.001 176.492 176.600 -0.178 0.000 1.030 17 K CA -0.264 55.961 56.287 -0.103 0.000 1.097 17 K CB 1.396 33.848 32.500 -0.080 0.000 0.862 17 K HN 0.096 nan 8.250 nan 0.000 0.534 18 V N 2.595 122.299 119.914 -0.350 0.000 2.567 18 V HA 0.067 4.175 4.120 -0.020 0.000 0.289 18 V C 0.029 175.913 176.094 -0.350 0.000 1.049 18 V CA -0.913 61.118 62.300 -0.447 0.000 0.969 18 V CB 1.292 32.597 31.823 -0.864 0.000 0.995 18 V HN 0.235 nan 8.190 nan 0.000 0.471 19 N N 4.123 122.675 118.700 -0.246 0.000 2.439 19 N HA 0.113 4.841 4.740 -0.020 0.000 0.243 19 N C 0.742 176.089 175.510 -0.272 0.000 1.088 19 N CA 0.017 52.931 53.050 -0.227 0.000 0.940 19 N CB 1.531 39.899 38.487 -0.198 0.000 1.180 19 N HN 0.400 nan 8.380 nan 0.000 0.505 20 V N 3.587 123.344 119.914 -0.262 0.000 2.343 20 V HA -0.154 3.954 4.120 -0.020 0.000 0.247 20 V C 2.348 178.371 176.094 -0.119 0.000 1.051 20 V CA 2.272 64.445 62.300 -0.213 0.000 1.036 20 V CB -0.899 30.878 31.823 -0.077 0.000 0.654 20 V HN 0.730 nan 8.190 nan 0.000 0.451 21 G N -0.827 107.913 108.800 -0.100 0.000 2.422 21 G HA2 -0.275 3.674 3.960 -0.020 0.000 0.218 21 G HA3 -0.275 3.674 3.960 -0.020 0.000 0.218 21 G C 1.546 176.378 174.900 -0.113 0.000 1.146 21 G CA 0.928 45.979 45.100 -0.081 0.000 0.769 21 G HN 0.582 nan 8.290 nan 0.000 0.547 22 E N -0.073 120.028 120.200 -0.165 0.000 2.072 22 E HA -0.081 4.258 4.350 -0.020 0.000 0.190 22 E C 2.474 178.930 176.600 -0.240 0.000 0.982 22 E CA 0.455 56.725 56.400 -0.216 0.000 0.803 22 E CB -0.065 29.456 29.700 -0.298 0.000 0.755 22 E HN 0.276 nan 8.360 nan 0.000 0.453 23 I N 1.154 121.571 120.570 -0.254 0.000 2.208 23 I HA -0.180 3.978 4.170 -0.020 0.000 0.245 23 I C 2.520 178.563 176.117 -0.123 0.000 1.097 23 I CA 1.610 62.784 61.300 -0.209 0.000 1.363 23 I CB -1.658 36.206 38.000 -0.226 0.000 1.051 23 I HN 0.270 nan 8.210 nan 0.000 0.413 24 G N 0.554 109.298 108.800 -0.093 0.000 2.421 24 G HA2 -0.185 3.763 3.960 -0.020 0.000 0.216 24 G HA3 -0.185 3.763 3.960 -0.020 0.000 0.216 24 G C 1.877 176.750 174.900 -0.045 0.000 1.171 24 G CA 1.003 46.074 45.100 -0.050 0.000 0.775 24 G HN 0.491 nan 8.290 nan 0.000 0.543 25 A N 0.603 123.388 122.820 -0.059 0.000 1.902 25 A HA -0.041 4.267 4.320 -0.020 0.000 0.217 25 A C 2.163 179.727 177.584 -0.034 0.000 1.181 25 A CA 2.059 54.070 52.037 -0.045 0.000 0.623 25 A CB -0.453 18.512 19.000 -0.058 0.000 0.818 25 A HN 0.488 nan 8.150 nan 0.000 0.443 26 E N -0.296 119.876 120.200 -0.046 0.000 2.072 26 E HA -0.072 4.267 4.350 -0.020 0.000 0.191 26 E C 2.146 178.744 176.600 -0.004 0.000 0.985 26 E CA 0.904 57.297 56.400 -0.012 0.000 0.801 26 E CB -0.230 29.471 29.700 0.002 0.000 0.750 26 E HN 0.533 nan 8.360 nan 0.000 0.452 27 A N 1.026 123.833 122.820 -0.021 0.000 1.873 27 A HA -0.154 4.154 4.320 -0.020 0.000 0.215 27 A C 2.121 179.711 177.584 0.009 0.000 1.186 27 A CA 1.198 53.230 52.037 -0.009 0.000 0.616 27 A CB -0.664 18.316 19.000 -0.034 0.000 0.823 27 A HN 0.370 nan 8.150 nan 0.000 0.442 28 L N 0.149 121.373 121.223 0.003 0.000 2.093 28 L HA 0.004 4.332 4.340 -0.020 0.000 0.208 28 L C 2.402 179.268 176.870 -0.007 0.000 1.085 28 L CA 2.171 57.013 54.840 0.004 0.000 0.755 28 L CB -1.045 41.015 42.059 0.002 0.000 0.904 28 L HN 0.317 nan 8.230 nan 0.000 0.435 29 G N -0.775 108.022 108.800 -0.005 0.000 2.446 29 G HA2 -0.277 3.671 3.960 -0.020 0.000 0.217 29 G HA3 -0.277 3.671 3.960 -0.020 0.000 0.217 29 G C 1.763 176.658 174.900 -0.008 0.000 1.168 29 G CA 0.816 45.914 45.100 -0.004 0.000 0.771 29 G HN 0.382 nan 8.290 nan 0.000 0.551 30 R N -0.575 119.924 120.500 -0.002 0.000 2.096 30 R HA 0.020 4.348 4.340 -0.020 0.000 0.235 30 R C 2.513 178.805 176.300 -0.013 0.000 1.127 30 R CA 0.993 57.084 56.100 -0.016 0.000 0.968 30 R CB -0.528 29.771 30.300 -0.001 0.000 0.861 30 R HN 0.363 nan 8.270 nan 0.000 0.440 31 L N 1.184 122.433 121.223 0.043 0.000 2.013 31 L HA -0.197 4.131 4.340 -0.020 0.000 0.212 31 L C 1.975 178.862 176.870 0.029 0.000 1.073 31 L CA 1.750 56.657 54.840 0.112 0.000 0.753 31 L CB -0.280 41.844 42.059 0.108 0.000 0.890 31 L HN 0.142 nan 8.230 nan 0.000 0.432 32 L N -2.027 119.193 121.223 -0.004 0.000 2.141 32 L HA -0.149 4.179 4.340 -0.020 0.000 0.209 32 L C 2.287 179.120 176.870 -0.063 0.000 1.094 32 L CA 0.586 55.414 54.840 -0.020 0.000 0.763 32 L CB -0.492 41.571 42.059 0.006 0.000 0.908 32 L HN 0.129 nan 8.230 nan 0.000 0.437 33 V N -1.092 118.776 119.914 -0.076 0.000 2.407 33 V HA -0.149 3.959 4.120 -0.020 0.000 0.245 33 V C 2.256 178.243 176.094 -0.179 0.000 1.041 33 V CA 1.114 63.357 62.300 -0.096 0.000 1.040 33 V CB 0.221 31.999 31.823 -0.076 0.000 0.671 33 V HN 0.163 nan 8.190 nan 0.000 0.455 34 V N -1.524 118.217 119.914 -0.288 0.000 2.591 34 V HA -0.062 4.046 4.120 -0.020 0.000 0.249 34 V C 0.629 176.251 176.094 -0.787 0.000 1.053 34 V CA 1.177 63.139 62.300 -0.562 0.000 1.068 34 V CB -0.487 30.888 31.823 -0.747 0.000 0.689 34 V HN 0.610 nan 8.190 nan 0.000 0.462 35 Y N -0.757 119.328 120.300 -0.359 0.000 2.748 35 Y HA 0.406 4.945 4.550 -0.019 0.000 0.359 35 Y C -2.058 173.276 175.900 -0.944 0.000 1.030 35 Y CA -2.851 54.704 58.100 -0.909 0.000 1.169 35 Y CB 0.549 38.407 38.460 -1.004 0.000 1.127 35 Y HN 0.167 nan 8.280 nan 0.000 0.644 36 P HA -0.147 nan 4.420 nan 0.000 0.222 36 P C 1.288 178.572 177.300 -0.027 0.000 1.147 36 P CA 1.363 64.389 63.100 -0.123 0.000 0.790 36 P CB -0.057 31.652 31.700 0.014 0.000 0.780 37 W N 0.320 121.699 121.300 0.131 0.000 2.421 37 W HA -0.121 4.526 4.660 -0.021 0.000 0.270 37 W C 1.483 178.092 176.519 0.149 0.000 1.233 37 W CA 1.536 58.941 57.345 0.100 0.000 1.226 37 W CB -2.541 26.970 29.460 0.085 0.000 1.121 37 W HN -0.064 nan 8.180 nan 0.000 0.579 38 T N -1.483 112.961 114.554 -0.183 0.000 3.007 38 T HA -0.197 4.141 4.350 -0.020 0.000 0.270 38 T C 1.509 176.405 174.700 0.327 0.000 1.107 38 T CA 1.563 63.769 62.100 0.177 0.000 1.118 38 T CB -0.590 68.320 68.868 0.069 0.000 0.889 38 T HN 0.470 nan 8.240 nan 0.000 0.506 39 Q N 0.559 120.467 119.800 0.180 0.000 2.226 39 Q HA -0.019 4.309 4.340 -0.020 0.000 0.204 39 Q C 2.447 178.498 176.000 0.086 0.000 0.975 39 Q CA 1.004 56.916 55.803 0.181 0.000 0.866 39 Q CB -0.294 28.503 28.738 0.099 0.000 0.915 39 Q HN 0.556 nan 8.270 nan 0.000 0.440 40 R N 0.141 120.632 120.500 -0.015 0.000 2.127 40 R HA -0.159 4.169 4.340 -0.020 0.000 0.238 40 R C 1.226 177.297 176.300 -0.381 0.000 1.134 40 R CA 1.233 57.204 56.100 -0.215 0.000 0.975 40 R CB -0.047 30.058 30.300 -0.325 0.000 0.865 40 R HN 0.219 nan 8.270 nan 0.000 0.447 41 F N -1.199 118.598 119.950 -0.255 0.000 2.558 41 F HA 0.031 4.546 4.527 -0.019 0.000 0.298 41 F C 0.616 175.888 175.800 -0.879 0.000 1.119 41 F CA 0.600 58.239 58.000 -0.600 0.000 1.451 41 F CB 0.319 38.808 39.000 -0.852 0.000 1.091 41 F HN -0.054 nan 8.300 nan 0.000 0.563 42 F N -0.778 119.056 119.950 -0.193 0.000 2.805 42 F HA 0.232 4.746 4.527 -0.022 0.000 0.317 42 F C 1.342 176.890 175.800 -0.419 0.000 1.146 42 F CA -0.807 56.834 58.000 -0.597 0.000 1.265 42 F CB -0.711 37.778 39.000 -0.850 0.000 0.992 42 F HN -0.086 nan 8.300 nan 0.000 0.511 43 E N 1.274 121.409 120.200 -0.109 0.000 2.130 43 E HA -0.293 4.045 4.350 -0.020 0.000 0.196 43 E C 2.022 178.637 176.600 0.026 0.000 0.998 43 E CA 1.811 58.195 56.400 -0.027 0.000 0.806 43 E CB -0.167 29.507 29.700 -0.043 0.000 0.738 43 E HN 0.542 nan 8.360 nan 0.000 0.459 44 K N 0.425 120.828 120.400 0.006 0.000 2.360 44 K HA -0.131 4.178 4.320 -0.020 0.000 0.201 44 K C 1.521 178.257 176.600 0.226 0.000 1.046 44 K CA 1.124 57.461 56.287 0.083 0.000 0.945 44 K CB -0.144 32.393 32.500 0.062 0.000 0.750 44 K HN -0.022 nan 8.250 nan 0.000 0.464 45 F N 1.335 121.295 119.950 0.016 0.000 2.365 45 F HA 0.172 4.685 4.527 -0.022 0.000 0.300 45 F C 1.670 177.552 175.800 0.137 0.000 1.090 45 F CA 0.602 58.630 58.000 0.047 0.000 1.408 45 F CB -0.413 38.660 39.000 0.122 0.000 1.060 45 F HN 0.445 nan 8.300 nan 0.000 0.534 46 G N -0.506 108.460 108.800 0.275 0.000 2.306 46 G HA2 -0.140 3.808 3.960 -0.020 0.000 0.262 46 G HA3 -0.140 3.808 3.960 -0.020 0.000 0.262 46 G C -1.311 173.676 174.900 0.144 0.000 1.263 46 G CA -0.583 44.627 45.100 0.185 0.000 1.088 46 G HN 0.032 nan 8.290 nan 0.000 0.489 47 D N 0.797 121.262 120.400 0.108 0.000 2.382 47 D HA 0.385 5.013 4.640 -0.020 0.000 0.259 47 D C 1.213 177.566 176.300 0.088 0.000 1.224 47 D CA 0.144 54.192 54.000 0.081 0.000 0.894 47 D CB 0.278 41.113 40.800 0.058 0.000 1.127 47 D HN 0.447 nan 8.370 nan 0.000 0.487 48 L N 2.966 124.239 121.223 0.082 0.000 3.110 48 L HA 0.104 4.432 4.340 -0.020 0.000 0.266 48 L C 1.546 178.447 176.870 0.050 0.000 1.257 48 L CA -0.186 54.699 54.840 0.076 0.000 1.038 48 L CB 0.179 42.295 42.059 0.095 0.000 1.395 48 L HN 0.330 nan 8.230 nan 0.000 0.566 49 S N -1.693 114.032 115.700 0.042 0.000 2.593 49 S HA 0.117 4.575 4.470 -0.020 0.000 0.217 49 S C 0.686 175.299 174.600 0.023 0.000 0.966 49 S CA -0.010 58.209 58.200 0.032 0.000 0.914 49 S CB -0.062 63.156 63.200 0.029 0.000 0.776 49 S HN 0.388 nan 8.310 nan 0.000 0.523 50 S N -1.024 114.688 115.700 0.021 0.000 2.579 50 S HA 0.815 5.273 4.470 -0.020 0.000 0.272 50 S C 0.788 175.392 174.600 0.007 0.000 1.141 50 S CA -0.446 57.761 58.200 0.011 0.000 0.843 50 S CB 1.156 64.362 63.200 0.009 0.000 1.122 50 S HN 0.314 nan 8.310 nan 0.000 0.468 51 A N 1.750 124.568 122.820 -0.003 0.000 1.908 51 A HA -0.027 4.281 4.320 -0.020 0.000 0.218 51 A C 2.370 179.953 177.584 -0.003 0.000 1.181 51 A CA 2.333 54.365 52.037 -0.008 0.000 0.627 51 A CB -1.507 17.482 19.000 -0.019 0.000 0.818 51 A HN 1.161 nan 8.150 nan 0.000 0.445 52 S N -0.431 115.268 115.700 -0.001 0.000 2.365 52 S HA -0.127 4.332 4.470 -0.020 0.000 0.225 52 S C 2.185 176.788 174.600 0.006 0.000 1.039 52 S CA 1.879 60.079 58.200 0.000 0.000 1.033 52 S CB -0.521 62.679 63.200 -0.000 0.000 0.887 52 S HN 0.875 nan 8.310 nan 0.000 0.447 53 A N 1.132 123.959 122.820 0.013 0.000 1.873 53 A HA 0.033 4.341 4.320 -0.020 0.000 0.215 53 A C 2.151 179.752 177.584 0.029 0.000 1.186 53 A CA 1.502 53.552 52.037 0.022 0.000 0.616 53 A CB -0.808 18.211 19.000 0.032 0.000 0.823 53 A HN 0.619 nan 8.150 nan 0.000 0.442 54 I N -0.507 120.081 120.570 0.029 0.000 2.208 54 I HA -0.263 3.895 4.170 -0.020 0.000 0.245 54 I C 2.098 178.228 176.117 0.021 0.000 1.097 54 I CA 1.162 62.484 61.300 0.036 0.000 1.363 54 I CB -0.208 37.807 38.000 0.025 0.000 1.051 54 I HN 0.256 nan 8.210 nan 0.000 0.413 55 M N -0.243 119.361 119.600 0.008 0.000 2.595 55 M HA 0.017 4.486 4.480 -0.020 0.000 0.248 55 M C 2.053 178.349 176.300 -0.008 0.000 1.119 55 M CA 0.896 56.196 55.300 0.000 0.000 1.079 55 M CB -0.957 31.643 32.600 -0.001 0.000 1.472 55 M HN 0.319 nan 8.290 nan 0.000 0.501 56 S N -1.353 114.343 115.700 -0.007 0.000 2.523 56 S HA 0.099 4.557 4.470 -0.020 0.000 0.217 56 S C 0.707 175.288 174.600 -0.032 0.000 0.996 56 S CA -0.535 57.654 58.200 -0.019 0.000 0.921 56 S CB -0.022 63.170 63.200 -0.014 0.000 0.829 56 S HN 0.430 nan 8.310 nan 0.000 0.495 57 N N 1.879 120.567 118.700 -0.019 0.000 2.452 57 N HA 0.213 4.941 4.740 -0.020 0.000 0.266 57 N C 1.154 176.599 175.510 -0.107 0.000 1.209 57 N CA 0.660 53.691 53.050 -0.032 0.000 0.929 57 N CB 1.328 39.841 38.487 0.042 0.000 1.063 57 N HN 0.332 nan 8.380 nan 0.000 0.472 58 A N 4.266 126.962 122.820 -0.207 0.000 1.969 58 A HA -0.143 4.165 4.320 -0.020 0.000 0.218 58 A C 1.531 178.898 177.584 -0.362 0.000 1.169 58 A CA 1.306 53.169 52.037 -0.289 0.000 0.635 58 A CB -0.560 18.225 19.000 -0.357 0.000 0.810 58 A HN 0.908 nan 8.150 nan 0.000 0.445 59 H N -1.374 117.514 119.070 -0.304 0.000 2.395 59 H HA -0.002 4.542 4.556 -0.020 0.000 0.299 59 H C 2.026 176.983 175.328 -0.618 0.000 1.070 59 H CA 1.140 56.811 56.048 -0.628 0.000 1.356 59 H CB 0.009 29.079 29.762 -1.154 0.000 1.401 59 H HN 0.254 nan 8.280 nan 0.000 0.524 60 V N 1.218 120.995 119.914 -0.228 0.000 2.332 60 V HA -0.275 3.833 4.120 -0.020 0.000 0.248 60 V C 2.028 178.111 176.094 -0.019 0.000 1.055 60 V CA 1.864 64.160 62.300 -0.007 0.000 1.038 60 V CB -0.326 31.529 31.823 0.053 0.000 0.651 60 V HN 0.398 nan 8.190 nan 0.000 0.450 61 K N 0.720 121.082 120.400 -0.065 0.000 2.026 61 K HA -0.149 4.159 4.320 -0.020 0.000 0.208 61 K C 2.438 179.012 176.600 -0.043 0.000 1.048 61 K CA 1.793 58.046 56.287 -0.056 0.000 0.929 61 K CB -0.386 32.069 32.500 -0.075 0.000 0.713 61 K HN 0.637 nan 8.250 nan 0.000 0.439 62 S N 0.183 115.849 115.700 -0.056 0.000 2.383 62 S HA -0.189 4.269 4.470 -0.020 0.000 0.227 62 S C 2.020 176.642 174.600 0.037 0.000 1.026 62 S CA 1.272 59.460 58.200 -0.020 0.000 0.981 62 S CB -0.470 62.714 63.200 -0.026 0.000 0.818 62 S HN 0.361 nan 8.310 nan 0.000 0.472 63 H N 1.765 120.821 119.070 -0.023 0.000 2.389 63 H HA 0.167 4.710 4.556 -0.021 0.000 0.299 63 H C 2.265 177.638 175.328 0.075 0.000 1.081 63 H CA 1.540 57.635 56.048 0.078 0.000 1.345 63 H CB -0.930 28.953 29.762 0.203 0.000 1.393 63 H HN 0.450 nan 8.280 nan 0.000 0.520 64 G N -0.030 108.794 108.800 0.039 0.000 2.440 64 G HA2 -0.311 3.637 3.960 -0.020 0.000 0.218 64 G HA3 -0.311 3.637 3.960 -0.020 0.000 0.218 64 G C 1.897 176.775 174.900 -0.037 0.000 1.154 64 G CA 0.998 46.091 45.100 -0.012 0.000 0.767 64 G HN 0.589 nan 8.290 nan 0.000 0.552 65 A N 0.571 123.372 122.820 -0.031 0.000 1.902 65 A HA 0.002 4.310 4.320 -0.020 0.000 0.217 65 A C 2.215 179.795 177.584 -0.006 0.000 1.181 65 A CA 2.110 54.137 52.037 -0.018 0.000 0.623 65 A CB -0.416 18.572 19.000 -0.020 0.000 0.818 65 A HN 0.416 nan 8.150 nan 0.000 0.443 66 K N -0.211 120.163 120.400 -0.043 0.000 2.057 66 K HA -0.097 4.211 4.320 -0.020 0.000 0.207 66 K C 1.791 178.372 176.600 -0.030 0.000 1.049 66 K CA 1.608 57.870 56.287 -0.041 0.000 0.931 66 K CB -0.257 32.197 32.500 -0.076 0.000 0.714 66 K HN 0.231 nan 8.250 nan 0.000 0.440 67 V N 1.653 121.506 119.914 -0.102 0.000 2.343 67 V HA -0.246 3.862 4.120 -0.020 0.000 0.247 67 V C 2.336 178.508 176.094 0.130 0.000 1.051 67 V CA 1.293 63.596 62.300 0.003 0.000 1.036 67 V CB -0.321 31.492 31.823 -0.017 0.000 0.654 67 V HN 0.387 nan 8.190 nan 0.000 0.451 68 L N -0.164 121.129 121.223 0.117 0.000 2.217 68 L HA -0.031 4.297 4.340 -0.020 0.000 0.211 68 L C 2.648 179.717 176.870 0.332 0.000 1.107 68 L CA 1.927 56.909 54.840 0.236 0.000 0.783 68 L CB -1.398 40.756 42.059 0.158 0.000 0.919 68 L HN 0.402 nan 8.230 nan 0.000 0.442 69 A N -0.973 121.972 122.820 0.209 0.000 1.930 69 A HA -0.199 4.109 4.320 -0.020 0.000 0.217 69 A C 2.614 180.318 177.584 0.200 0.000 1.175 69 A CA 1.817 53.972 52.037 0.198 0.000 0.627 69 A CB -0.483 18.585 19.000 0.114 0.000 0.815 69 A HN 0.397 nan 8.150 nan 0.000 0.443 70 S N -1.506 114.312 115.700 0.197 0.000 2.368 70 S HA -0.154 4.304 4.470 -0.020 0.000 0.224 70 S C 1.764 176.543 174.600 0.298 0.000 1.029 70 S CA 1.485 59.802 58.200 0.195 0.000 0.988 70 S CB -0.532 62.799 63.200 0.218 0.000 0.838 70 S HN 0.561 nan 8.310 nan 0.000 0.462 71 F N 2.161 122.240 119.950 0.214 0.000 2.126 71 F HA -0.094 4.421 4.527 -0.020 0.000 0.299 71 F C 2.497 178.338 175.800 0.067 0.000 1.096 71 F CA 1.883 59.993 58.000 0.183 0.000 1.255 71 F CB -0.672 38.407 39.000 0.133 0.000 0.997 71 F HN 0.195 nan 8.300 nan 0.000 0.479 72 S N 0.009 115.878 115.700 0.282 0.000 2.370 72 S HA -0.215 4.243 4.470 -0.020 0.000 0.226 72 S C 1.917 176.509 174.600 -0.012 0.000 1.033 72 S CA 1.348 59.636 58.200 0.147 0.000 1.011 72 S CB -0.428 63.036 63.200 0.439 0.000 0.852 72 S HN 0.410 nan 8.310 nan 0.000 0.457 73 E N 0.937 121.157 120.200 0.032 0.000 2.085 73 E HA -0.101 4.237 4.350 -0.020 0.000 0.194 73 E C 2.312 178.887 176.600 -0.041 0.000 0.994 73 E CA 1.080 57.475 56.400 -0.007 0.000 0.801 73 E CB -0.739 28.945 29.700 -0.026 0.000 0.743 73 E HN 0.540 nan 8.360 nan 0.000 0.453 74 G N 1.099 109.840 108.800 -0.098 0.000 2.442 74 G HA2 -0.230 3.718 3.960 -0.020 0.000 0.219 74 G HA3 -0.230 3.718 3.960 -0.020 0.000 0.219 74 G C 1.662 176.452 174.900 -0.182 0.000 1.141 74 G CA 0.531 45.589 45.100 -0.070 0.000 0.763 74 G HN 0.235 nan 8.290 nan 0.000 0.554 75 L N -0.448 120.566 121.223 -0.349 0.000 2.456 75 L HA 0.029 4.357 4.340 -0.020 0.000 0.224 75 L C 2.460 179.156 176.870 -0.291 0.000 1.148 75 L CA 0.781 55.379 54.840 -0.405 0.000 0.825 75 L CB -0.129 41.582 42.059 -0.579 0.000 0.937 75 L HN 0.215 nan 8.230 nan 0.000 0.450 76 K N -1.024 119.213 120.400 -0.272 0.000 2.444 76 K HA 0.043 4.351 4.320 -0.020 0.000 0.193 76 K C -0.002 176.206 176.600 -0.653 0.000 1.024 76 K CA 0.362 56.400 56.287 -0.415 0.000 1.077 76 K CB 0.241 32.477 32.500 -0.440 0.000 0.833 76 K HN 0.358 nan 8.250 nan 0.000 0.517 77 H N -0.377 118.603 119.070 -0.150 0.000 2.779 77 H HA 0.186 4.735 4.556 -0.011 0.000 0.230 77 H C 0.498 175.753 175.328 -0.122 0.000 1.365 77 H CA -0.198 55.772 56.048 -0.130 0.000 1.086 77 H CB 0.267 29.942 29.762 -0.145 0.000 2.038 77 H HN -0.066 nan 8.280 nan 0.000 0.558 78 L N 0.061 121.233 121.223 -0.084 0.000 2.362 78 L HA -0.107 4.221 4.340 -0.020 0.000 0.219 78 L C 1.504 178.327 176.870 -0.079 0.000 1.134 78 L CA 0.933 55.709 54.840 -0.107 0.000 0.807 78 L CB 0.049 42.008 42.059 -0.167 0.000 0.927 78 L HN 0.432 nan 8.230 nan 0.000 0.447 79 Q N -0.851 118.918 119.800 -0.051 0.000 2.319 79 Q HA 0.044 4.372 4.340 -0.020 0.000 0.202 79 Q C -0.126 175.864 176.000 -0.017 0.000 0.896 79 Q CA 0.451 56.232 55.803 -0.037 0.000 0.942 79 Q CB 0.533 29.251 28.738 -0.033 0.000 1.083 79 Q HN 0.261 nan 8.270 nan 0.000 0.510 80 D N -0.242 120.155 120.400 -0.005 0.000 3.220 80 D HA 0.154 4.782 4.640 -0.020 0.000 0.309 80 D C 0.633 176.924 176.300 -0.015 0.000 1.276 80 D CA -0.007 53.982 54.000 -0.018 0.000 0.736 80 D CB -0.126 40.659 40.800 -0.025 0.000 1.304 80 D HN -0.029 nan 8.370 nan 0.000 0.582 81 L N 0.283 121.512 121.223 0.010 0.000 2.056 81 L HA -0.069 4.259 4.340 -0.020 0.000 0.207 81 L C 2.348 179.278 176.870 0.100 0.000 1.078 81 L CA 0.895 55.793 54.840 0.096 0.000 0.749 81 L CB -0.146 41.955 42.059 0.070 0.000 0.901 81 L HN 0.125 nan 8.230 nan 0.000 0.433 82 K N 0.067 120.455 120.400 -0.019 0.000 2.032 82 K HA -0.167 4.141 4.320 -0.020 0.000 0.209 82 K C 2.111 178.676 176.600 -0.059 0.000 1.048 82 K CA 1.526 57.761 56.287 -0.086 0.000 0.927 82 K CB -0.500 31.843 32.500 -0.262 0.000 0.712 82 K HN 0.424 nan 8.250 nan 0.000 0.441 83 G N 0.336 109.089 108.800 -0.078 0.000 2.402 83 G HA2 -0.218 3.730 3.960 -0.020 0.000 0.216 83 G HA3 -0.218 3.730 3.960 -0.020 0.000 0.216 83 G C 1.486 176.297 174.900 -0.148 0.000 1.162 83 G CA 1.185 46.226 45.100 -0.097 0.000 0.777 83 G HN 0.218 nan 8.290 nan 0.000 0.539 84 T N 0.849 115.279 114.554 -0.206 0.000 2.720 84 T HA -0.095 4.243 4.350 -0.020 0.000 0.268 84 T C 1.603 176.015 174.700 -0.481 0.000 1.037 84 T CA 1.001 62.856 62.100 -0.408 0.000 1.144 84 T CB -0.279 68.300 68.868 -0.482 0.000 0.864 84 T HN 0.243 nan 8.240 nan 0.000 0.444 85 F N 0.476 120.347 119.950 -0.131 0.000 2.641 85 F HA 0.514 5.034 4.527 -0.011 0.000 0.302 85 F C 1.967 177.705 175.800 -0.103 0.000 1.098 85 F CA -0.614 57.312 58.000 -0.123 0.000 1.318 85 F CB -0.386 38.521 39.000 -0.155 0.000 1.035 85 F HN 0.075 nan 8.300 nan 0.000 0.551 86 A N 0.410 123.240 122.820 0.016 0.000 1.883 86 A HA -0.270 4.039 4.320 -0.020 0.000 0.217 86 A C 2.275 179.863 177.584 0.007 0.000 1.186 86 A CA 2.077 54.121 52.037 0.012 0.000 0.624 86 A CB -0.437 18.556 19.000 -0.011 0.000 0.822 86 A HN 0.300 nan 8.150 nan 0.000 0.444 87 K N -0.284 120.110 120.400 -0.010 0.000 2.062 87 K HA 0.073 4.381 4.320 -0.020 0.000 0.205 87 K C 1.746 178.368 176.600 0.036 0.000 1.051 87 K CA 1.137 57.422 56.287 -0.002 0.000 0.941 87 K CB -0.393 32.094 32.500 -0.021 0.000 0.719 87 K HN 0.440 nan 8.250 nan 0.000 0.440 88 L N 0.204 121.473 121.223 0.076 0.000 2.141 88 L HA -0.107 4.221 4.340 -0.020 0.000 0.209 88 L C 2.476 179.449 176.870 0.172 0.000 1.094 88 L CA 1.136 56.084 54.840 0.180 0.000 0.763 88 L CB -0.457 41.746 42.059 0.241 0.000 0.908 88 L HN 0.278 nan 8.230 nan 0.000 0.437 89 S N -0.135 115.593 115.700 0.046 0.000 2.356 89 S HA -0.205 4.254 4.470 -0.020 0.000 0.223 89 S C 1.836 176.406 174.600 -0.049 0.000 1.032 89 S CA 1.393 59.565 58.200 -0.046 0.000 1.005 89 S CB -0.080 63.084 63.200 -0.059 0.000 0.867 89 S HN 0.424 nan 8.310 nan 0.000 0.449 90 E N 0.335 120.515 120.200 -0.032 0.000 2.097 90 E HA -0.209 4.129 4.350 -0.020 0.000 0.196 90 E C 2.083 178.653 176.600 -0.050 0.000 1.000 90 E CA 1.500 57.870 56.400 -0.050 0.000 0.804 90 E CB -0.346 29.336 29.700 -0.030 0.000 0.740 90 E HN 0.429 nan 8.360 nan 0.000 0.454 91 L N 0.531 121.749 121.223 -0.009 0.000 1.994 91 L HA -0.177 4.151 4.340 -0.020 0.000 0.208 91 L C 1.998 178.814 176.870 -0.090 0.000 1.071 91 L CA 2.062 56.869 54.840 -0.055 0.000 0.745 91 L CB -0.478 41.548 42.059 -0.056 0.000 0.892 91 L HN 0.069 nan 8.230 nan 0.000 0.431 92 H N -2.017 117.030 119.070 -0.038 0.000 2.462 92 H HA -0.026 4.516 4.556 -0.023 0.000 0.292 92 H C 2.124 177.453 175.328 0.002 0.000 1.049 92 H CA 1.555 57.620 56.048 0.028 0.000 1.334 92 H CB -0.227 29.630 29.762 0.158 0.000 1.404 92 H HN 0.409 nan 8.280 nan 0.000 0.544 93 C N -0.247 119.034 119.300 -0.031 0.000 2.684 93 C HA 0.001 4.449 4.460 -0.020 0.000 0.283 93 C C 2.139 177.016 174.990 -0.188 0.000 1.346 93 C CA 0.373 59.243 59.018 -0.246 0.000 1.707 93 C CB -0.050 27.207 27.740 -0.805 0.000 2.137 93 C HN 0.568 nan 8.230 nan 0.000 0.544 94 D N 0.723 121.006 120.400 -0.196 0.000 2.194 94 D HA -0.086 4.542 4.640 -0.020 0.000 0.204 94 D C 2.017 178.114 176.300 -0.339 0.000 0.964 94 D CA 1.056 54.956 54.000 -0.168 0.000 0.846 94 D CB -0.307 40.447 40.800 -0.077 0.000 0.962 94 D HN 0.530 nan 8.370 nan 0.000 0.490 95 K N 0.070 120.289 120.400 -0.302 0.000 2.168 95 K HA 0.125 4.433 4.320 -0.020 0.000 0.201 95 K C 1.880 178.280 176.600 -0.334 0.000 1.049 95 K CA 0.228 56.361 56.287 -0.258 0.000 0.974 95 K CB 0.279 32.703 32.500 -0.127 0.000 0.792 95 K HN 0.017 nan 8.250 nan 0.000 0.463 96 L N -0.171 120.885 121.223 -0.278 0.000 2.513 96 L HA 0.116 4.444 4.340 -0.020 0.000 0.222 96 L C -0.162 176.782 176.870 0.123 0.000 1.096 96 L CA -0.065 54.740 54.840 -0.060 0.000 0.857 96 L CB -0.058 41.955 42.059 -0.077 0.000 1.026 96 L HN 0.319 nan 8.230 nan 0.000 0.469 97 H N -0.845 118.346 119.070 0.201 0.000 2.770 97 H HA -0.109 4.437 4.556 -0.017 0.000 0.309 97 H C -0.042 175.452 175.328 0.276 0.000 1.206 97 H CA 0.120 56.325 56.048 0.263 0.000 1.147 97 H CB -2.159 27.722 29.762 0.198 0.000 1.422 97 H HN 0.069 nan 8.280 nan 0.000 0.420 98 V N 1.221 121.271 119.914 0.227 0.000 2.521 98 V HA -0.020 4.088 4.120 -0.020 0.000 0.286 98 V C 1.148 177.214 176.094 -0.047 0.000 1.034 98 V CA 0.034 62.307 62.300 -0.046 0.000 1.045 98 V CB 1.157 32.806 31.823 -0.289 0.000 0.974 98 V HN 0.347 nan 8.190 nan 0.000 0.480 99 D N 7.550 127.906 120.400 -0.073 0.000 2.425 99 D HA 0.124 4.752 4.640 -0.020 0.000 0.247 99 D C -1.132 174.933 176.300 -0.392 0.000 1.147 99 D CA -1.170 52.727 54.000 -0.171 0.000 0.879 99 D CB 1.357 42.098 40.800 -0.098 0.000 1.179 99 D HN 0.285 nan 8.370 nan 0.000 0.456 100 P HA -0.182 nan 4.420 nan 0.000 0.219 100 P C 0.981 178.138 177.300 -0.239 0.000 1.146 100 P CA 0.826 63.707 63.100 -0.364 0.000 0.808 100 P CB 0.258 32.039 31.700 0.136 0.000 0.779 101 E N 0.775 120.889 120.200 -0.144 0.000 2.160 101 E HA -0.193 4.145 4.350 -0.020 0.000 0.195 101 E C 1.822 178.371 176.600 -0.085 0.000 0.991 101 E CA 1.370 57.730 56.400 -0.066 0.000 0.810 101 E CB -0.856 28.818 29.700 -0.043 0.000 0.742 101 E HN 0.152 nan 8.360 nan 0.000 0.466 102 N N -0.358 118.245 118.700 -0.163 0.000 2.223 102 N HA -0.136 4.592 4.740 -0.020 0.000 0.185 102 N C 1.442 176.917 175.510 -0.058 0.000 1.016 102 N CA 1.045 54.025 53.050 -0.116 0.000 0.863 102 N CB -0.325 38.109 38.487 -0.089 0.000 0.983 102 N HN 0.237 nan 8.380 nan 0.000 0.429 103 F N 1.775 121.729 119.950 0.007 0.000 2.134 103 F HA -0.042 4.476 4.527 -0.016 0.000 0.299 103 F C 2.417 178.210 175.800 -0.012 0.000 1.097 103 F CA 0.743 58.729 58.000 -0.022 0.000 1.264 103 F CB -0.697 38.277 39.000 -0.044 0.000 1.001 103 F HN -0.023 nan 8.300 nan 0.000 0.479 104 R N 0.196 120.794 120.500 0.163 0.000 2.092 104 R HA -0.072 4.256 4.340 -0.020 0.000 0.231 104 R C 2.241 178.573 176.300 0.053 0.000 1.119 104 R CA 1.127 57.288 56.100 0.103 0.000 0.970 104 R CB -0.716 29.633 30.300 0.080 0.000 0.864 104 R HN 0.318 nan 8.270 nan 0.000 0.440 105 L N 0.500 121.713 121.223 -0.017 0.000 2.046 105 L HA -0.199 4.129 4.340 -0.020 0.000 0.208 105 L C 2.420 179.302 176.870 0.020 0.000 1.077 105 L CA 0.790 55.573 54.840 -0.094 0.000 0.747 105 L CB -0.492 41.322 42.059 -0.408 0.000 0.896 105 L HN 0.173 nan 8.230 nan 0.000 0.432 106 L N 0.449 121.702 121.223 0.051 0.000 2.093 106 L HA -0.048 4.280 4.340 -0.020 0.000 0.208 106 L C 2.375 179.271 176.870 0.045 0.000 1.085 106 L CA 1.994 56.878 54.840 0.073 0.000 0.755 106 L CB -1.124 40.999 42.059 0.106 0.000 0.904 106 L HN 0.132 nan 8.230 nan 0.000 0.435 107 G N -0.601 108.233 108.800 0.057 0.000 2.440 107 G HA2 -0.328 3.620 3.960 -0.020 0.000 0.218 107 G HA3 -0.328 3.620 3.960 -0.020 0.000 0.218 107 G C 1.437 176.374 174.900 0.062 0.000 1.154 107 G CA 0.871 46.000 45.100 0.048 0.000 0.767 107 G HN 0.461 nan 8.290 nan 0.000 0.552 108 N N 0.218 118.968 118.700 0.085 0.000 2.309 108 N HA -0.047 4.681 4.740 -0.020 0.000 0.182 108 N C 2.204 177.765 175.510 0.085 0.000 1.018 108 N CA 0.811 53.922 53.050 0.103 0.000 0.876 108 N CB -0.214 38.345 38.487 0.121 0.000 0.972 108 N HN 0.194 nan 8.380 nan 0.000 0.434 109 M N 0.330 119.977 119.600 0.078 0.000 2.175 109 M HA 0.035 4.503 4.480 -0.020 0.000 0.264 109 M C 2.083 178.378 176.300 -0.008 0.000 1.063 109 M CA 0.699 56.031 55.300 0.054 0.000 1.119 109 M CB -0.821 31.821 32.600 0.070 0.000 1.377 109 M HN 0.081 nan 8.290 nan 0.000 0.415 110 I N -0.395 120.149 120.570 -0.044 0.000 2.226 110 I HA -0.254 3.904 4.170 -0.020 0.000 0.245 110 I C 2.426 178.466 176.117 -0.128 0.000 1.100 110 I CA 0.890 62.124 61.300 -0.109 0.000 1.374 110 I CB -0.474 37.395 38.000 -0.217 0.000 1.057 110 I HN 0.010 nan 8.210 nan 0.000 0.413 111 V N 1.182 121.062 119.914 -0.058 0.000 2.287 111 V HA -0.301 3.807 4.120 -0.020 0.000 0.248 111 V C 2.320 178.285 176.094 -0.214 0.000 1.053 111 V CA 2.014 64.274 62.300 -0.066 0.000 1.027 111 V CB -0.395 31.529 31.823 0.167 0.000 0.646 111 V HN 0.334 nan 8.190 nan 0.000 0.447 112 I N 0.175 120.698 120.570 -0.079 0.000 2.226 112 I HA -0.241 3.917 4.170 -0.020 0.000 0.245 112 I C 2.622 178.684 176.117 -0.092 0.000 1.100 112 I CA 1.431 62.691 61.300 -0.067 0.000 1.374 112 I CB -0.538 37.465 38.000 0.005 0.000 1.057 112 I HN 0.297 nan 8.210 nan 0.000 0.413 113 A N 0.864 123.636 122.820 -0.079 0.000 1.902 113 A HA -0.160 4.148 4.320 -0.020 0.000 0.217 113 A C 2.281 179.801 177.584 -0.108 0.000 1.181 113 A CA 1.376 53.395 52.037 -0.031 0.000 0.623 113 A CB -0.808 18.163 19.000 -0.048 0.000 0.818 113 A HN 0.375 nan 8.150 nan 0.000 0.443 114 L N -0.790 120.245 121.223 -0.312 0.000 2.046 114 L HA -0.205 4.123 4.340 -0.020 0.000 0.208 114 L C 3.111 179.639 176.870 -0.569 0.000 1.077 114 L CA 1.122 55.685 54.840 -0.462 0.000 0.747 114 L CB -0.593 40.956 42.059 -0.850 0.000 0.896 114 L HN 0.433 nan 8.230 nan 0.000 0.432 115 A N -0.786 121.551 122.820 -0.804 0.000 1.902 115 A HA -0.297 4.011 4.320 -0.020 0.000 0.217 115 A C 2.210 179.733 177.584 -0.102 0.000 1.181 115 A CA 1.909 53.704 52.037 -0.404 0.000 0.623 115 A CB -1.051 17.835 19.000 -0.190 0.000 0.818 115 A HN 0.613 nan 8.150 nan 0.000 0.443 116 H N -2.172 116.766 119.070 -0.220 0.000 2.353 116 H HA -0.169 4.375 4.556 -0.020 0.000 0.300 116 H C 1.819 176.910 175.328 -0.395 0.000 1.090 116 H CA 1.618 57.504 56.048 -0.270 0.000 1.327 116 H CB -0.089 29.511 29.762 -0.271 0.000 1.383 116 H HN 0.626 nan 8.280 nan 0.000 0.508 117 H N -1.360 117.550 119.070 -0.266 0.000 2.595 117 H HA 0.089 4.634 4.556 -0.019 0.000 0.265 117 H C 0.139 175.037 175.328 -0.717 0.000 0.953 117 H CA 0.373 56.102 56.048 -0.531 0.000 1.197 117 H CB 0.659 30.015 29.762 -0.677 0.000 1.438 117 H HN 0.559 nan 8.280 nan 0.000 0.531 118 H N 0.290 119.348 119.070 -0.019 0.000 2.716 118 H HA 0.132 4.677 4.556 -0.020 0.000 0.230 118 H C -1.834 173.538 175.328 0.073 0.000 1.401 118 H CA -1.378 54.682 56.048 0.020 0.000 1.168 118 H CB 1.244 31.017 29.762 0.018 0.000 1.935 118 H HN 0.275 nan 8.280 nan 0.000 0.538 119 P HA -0.105 nan 4.420 nan 0.000 0.215 119 P C 1.582 178.977 177.300 0.157 0.000 1.153 119 P CA 0.966 64.144 63.100 0.130 0.000 0.853 119 P CB 0.451 32.187 31.700 0.060 0.000 0.788 120 S N -0.094 115.680 115.700 0.125 0.000 2.383 120 S HA -0.101 4.357 4.470 -0.020 0.000 0.227 120 S C 1.790 176.471 174.600 0.135 0.000 1.026 120 S CA 1.099 59.365 58.200 0.110 0.000 0.981 120 S CB -0.564 62.686 63.200 0.083 0.000 0.818 120 S HN 0.236 nan 8.310 nan 0.000 0.472 121 E N 0.130 120.440 120.200 0.183 0.000 2.299 121 E HA 0.088 4.426 4.350 -0.020 0.000 0.193 121 E C 0.187 176.928 176.600 0.234 0.000 0.998 121 E CA 0.228 56.742 56.400 0.190 0.000 0.851 121 E CB -0.144 29.675 29.700 0.199 0.000 0.795 121 E HN 0.448 nan 8.360 nan 0.000 0.492 122 F N 3.262 123.270 119.950 0.096 0.000 2.669 122 F HA 0.038 4.552 4.527 -0.021 0.000 0.353 122 F C 0.682 176.531 175.800 0.082 0.000 1.192 122 F CA -0.461 57.591 58.000 0.086 0.000 1.317 122 F CB -0.543 38.494 39.000 0.061 0.000 1.652 122 F HN -0.242 nan 8.300 nan 0.000 0.608 123 T N 0.157 114.688 114.554 -0.037 0.000 2.766 123 T HA 0.172 4.510 4.350 -0.020 0.000 0.295 123 T C -1.500 173.117 174.700 -0.139 0.000 1.024 123 T CA -1.362 60.712 62.100 -0.043 0.000 1.018 123 T CB 0.938 69.798 68.868 -0.013 0.000 1.002 123 T HN 0.091 nan 8.240 nan 0.000 0.532 124 P HA 0.007 nan 4.420 nan 0.000 0.215 124 P C 1.573 178.821 177.300 -0.087 0.000 1.153 124 P CA 0.741 63.798 63.100 -0.072 0.000 0.853 124 P CB -0.268 31.420 31.700 -0.020 0.000 0.788 125 C N -1.554 117.708 119.300 -0.063 0.000 2.446 125 C HA -0.092 4.356 4.460 -0.020 0.000 0.277 125 C C 2.743 177.693 174.990 -0.067 0.000 1.275 125 C CA 1.651 60.640 59.018 -0.048 0.000 1.727 125 C CB -1.788 25.937 27.740 -0.025 0.000 2.010 125 C HN 0.302 nan 8.230 nan 0.000 0.486 126 T N 0.012 114.507 114.554 -0.099 0.000 2.777 126 T HA -0.218 4.120 4.350 -0.020 0.000 0.266 126 T C 1.871 176.488 174.700 -0.138 0.000 1.040 126 T CA 1.543 63.603 62.100 -0.066 0.000 1.141 126 T CB -0.382 68.477 68.868 -0.016 0.000 0.868 126 T HN 0.672 nan 8.240 nan 0.000 0.444 127 Q N 0.809 120.289 119.800 -0.532 0.000 2.077 127 Q HA -0.182 4.146 4.340 -0.020 0.000 0.206 127 Q C 2.450 178.430 176.000 -0.034 0.000 0.989 127 Q CA 1.769 57.263 55.803 -0.514 0.000 0.853 127 Q CB -0.335 28.120 28.738 -0.471 0.000 0.907 127 Q HN 0.533 nan 8.270 nan 0.000 0.418 128 A N 0.763 123.558 122.820 -0.041 0.000 1.908 128 A HA -0.155 4.153 4.320 -0.020 0.000 0.218 128 A C 2.301 179.902 177.584 0.028 0.000 1.181 128 A CA 1.868 53.912 52.037 0.012 0.000 0.627 128 A CB -1.035 17.962 19.000 -0.005 0.000 0.818 128 A HN 0.603 nan 8.150 nan 0.000 0.445 129 A N -1.227 121.592 122.820 -0.002 0.000 1.877 129 A HA -0.013 4.295 4.320 -0.020 0.000 0.216 129 A C 1.963 179.504 177.584 -0.071 0.000 1.186 129 A CA 1.531 53.527 52.037 -0.068 0.000 0.620 129 A CB -0.770 18.148 19.000 -0.138 0.000 0.822 129 A HN 0.463 nan 8.150 nan 0.000 0.443 130 F N 0.226 120.209 119.950 0.054 0.000 2.171 130 F HA -0.187 4.328 4.527 -0.021 0.000 0.300 130 F C 2.762 178.647 175.800 0.142 0.000 1.090 130 F CA 1.622 59.712 58.000 0.150 0.000 1.293 130 F CB -0.135 39.043 39.000 0.297 0.000 1.013 130 F HN 0.212 nan 8.300 nan 0.000 0.486 131 Q N 0.559 120.522 119.800 0.272 0.000 2.124 131 Q HA -0.188 4.140 4.340 -0.020 0.000 0.202 131 Q C 2.132 178.208 176.000 0.127 0.000 0.977 131 Q CA 1.330 57.248 55.803 0.192 0.000 0.850 131 Q CB -0.457 28.365 28.738 0.141 0.000 0.901 131 Q HN 0.451 nan 8.270 nan 0.000 0.429 132 K N -0.055 120.390 120.400 0.076 0.000 2.097 132 K HA -0.065 4.243 4.320 -0.020 0.000 0.205 132 K C 2.117 178.728 176.600 0.018 0.000 1.050 132 K CA 0.953 57.259 56.287 0.032 0.000 0.938 132 K CB -0.136 32.361 32.500 -0.006 0.000 0.718 132 K HN 0.015 nan 8.250 nan 0.000 0.442 133 V N 1.711 121.630 119.914 0.007 0.000 2.488 133 V HA -0.189 3.919 4.120 -0.020 0.000 0.246 133 V C 2.345 178.485 176.094 0.077 0.000 1.046 133 V CA 2.343 64.624 62.300 -0.030 0.000 1.053 133 V CB -0.314 31.418 31.823 -0.152 0.000 0.679 133 V HN 0.542 nan 8.190 nan 0.000 0.458 134 T N -1.563 113.120 114.554 0.215 0.000 2.821 134 T HA -0.072 4.266 4.350 -0.020 0.000 0.267 134 T C 1.938 176.713 174.700 0.126 0.000 1.046 134 T CA 1.423 63.673 62.100 0.250 0.000 1.139 134 T CB -0.611 68.407 68.868 0.250 0.000 0.871 134 T HN 0.528 nan 8.240 nan 0.000 0.454 135 A N 1.869 124.748 122.820 0.098 0.000 1.902 135 A HA 0.257 4.565 4.320 -0.020 0.000 0.217 135 A C 2.735 180.340 177.584 0.035 0.000 1.181 135 A CA 1.633 53.713 52.037 0.071 0.000 0.623 135 A CB -1.615 17.426 19.000 0.068 0.000 0.818 135 A HN 0.612 nan 8.150 nan 0.000 0.443 136 G N -0.590 108.214 108.800 0.007 0.000 2.418 136 G HA2 -0.118 3.830 3.960 -0.020 0.000 0.217 136 G HA3 -0.118 3.830 3.960 -0.020 0.000 0.217 136 G C 1.505 176.346 174.900 -0.098 0.000 1.158 136 G CA 1.251 46.331 45.100 -0.034 0.000 0.771 136 G HN 0.315 nan 8.290 nan 0.000 0.545 137 V N 1.464 121.288 119.914 -0.150 0.000 2.358 137 V HA -0.099 4.009 4.120 -0.020 0.000 0.246 137 V C 3.317 179.192 176.094 -0.365 0.000 1.047 137 V CA 1.937 64.012 62.300 -0.375 0.000 1.035 137 V CB -0.757 30.850 31.823 -0.359 0.000 0.658 137 V HN 0.476 nan 8.190 nan 0.000 0.452 138 A N 0.252 122.987 122.820 -0.142 0.000 1.902 138 A HA -0.292 4.016 4.320 -0.020 0.000 0.217 138 A C 2.219 179.809 177.584 0.009 0.000 1.181 138 A CA 2.139 54.154 52.037 -0.037 0.000 0.623 138 A CB -0.842 18.240 19.000 0.137 0.000 0.818 138 A HN 0.620 nan 8.150 nan 0.000 0.443 139 N N 0.328 119.048 118.700 0.032 0.000 2.120 139 N HA -0.146 4.582 4.740 -0.020 0.000 0.188 139 N C 1.923 177.468 175.510 0.059 0.000 1.024 139 N CA 1.478 54.592 53.050 0.106 0.000 0.852 139 N CB -0.216 38.329 38.487 0.097 0.000 1.003 139 N HN 0.376 nan 8.380 nan 0.000 0.424 140 A N 1.452 124.232 122.820 -0.068 0.000 1.902 140 A HA -0.040 4.268 4.320 -0.020 0.000 0.217 140 A C 2.375 179.880 177.584 -0.132 0.000 1.181 140 A CA 0.734 52.721 52.037 -0.083 0.000 0.623 140 A CB -0.651 18.293 19.000 -0.094 0.000 0.818 140 A HN 0.333 nan 8.150 nan 0.000 0.443 141 L N -1.033 119.973 121.223 -0.361 0.000 2.201 141 L HA -0.117 4.212 4.340 -0.020 0.000 0.212 141 L C 2.672 179.331 176.870 -0.351 0.000 1.105 141 L CA 0.847 55.337 54.840 -0.584 0.000 0.775 141 L CB -0.224 41.018 42.059 -1.361 0.000 0.913 141 L HN 0.436 nan 8.230 nan 0.000 0.440 142 A N -1.914 120.870 122.820 -0.060 0.000 2.275 142 A HA -0.118 4.190 4.320 -0.020 0.000 0.212 142 A C 1.820 179.291 177.584 -0.188 0.000 1.201 142 A CA 0.236 52.355 52.037 0.137 0.000 0.843 142 A CB -0.585 18.643 19.000 0.381 0.000 0.873 142 A HN 0.394 nan 8.150 nan 0.000 0.492 143 H N 0.911 119.865 119.070 -0.193 0.000 2.387 143 H HA -0.066 4.477 4.556 -0.023 0.000 0.299 143 H C 1.539 176.740 175.328 -0.210 0.000 1.099 143 H CA 1.843 57.797 56.048 -0.158 0.000 1.315 143 H CB 0.217 29.961 29.762 -0.030 0.000 1.380 143 H HN 0.179 nan 8.280 nan 0.000 0.513 144 K N -0.033 120.203 120.400 -0.273 0.000 2.442 144 K HA -0.120 4.188 4.320 -0.020 0.000 0.198 144 K C 1.340 177.770 176.600 -0.284 0.000 1.042 144 K CA 0.623 56.738 56.287 -0.288 0.000 0.958 144 K CB -0.303 32.050 32.500 -0.245 0.000 0.766 144 K HN 0.484 nan 8.250 nan 0.000 0.474 145 Y N 0.238 120.375 120.300 -0.272 0.000 2.457 145 Y HA -0.050 4.492 4.550 -0.014 0.000 0.292 145 Y C 1.248 177.084 175.900 -0.107 0.000 1.125 145 Y CA 0.240 58.220 58.100 -0.201 0.000 1.254 145 Y CB -0.183 38.150 38.460 -0.212 0.000 1.012 145 Y HN 0.090 nan 8.280 nan 0.000 0.555 146 H N 0.000 119.093 119.070 0.038 0.000 2.539 146 H HA 0.000 4.545 4.556 -0.018 0.000 0.296 146 H CA 0.000 56.035 56.048 -0.021 0.000 1.023 146 H CB 0.000 29.740 29.762 -0.037 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496