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 3gyx_1_L DATA FIRST_RESID 2 DATA SEQUENCE PTYVDPSKCD GCKGGEKTAC MYICPNDLMI LDPEEMKAFN QEPEACWECY DATA SEQUENCE SCIKICPQGA ITARPYADFA PMGGTCIPLR GSEDIMWTIK FRNGSVKRFK DATA SEQUENCE FPIRTTPEGS IKPFEGKPEA GDLENELLFT ETALTVPQVA LGQKAQIADA DATA SEQUENCE ETSQcWFDLP cEGGNR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.224 177.300 -0.127 0.000 1.155 2 P CA 0.000 62.931 63.100 -0.282 0.000 0.800 2 P CB 0.000 31.609 31.700 -0.152 0.000 0.726 3 T N -1.148 113.353 114.554 -0.089 0.000 2.913 3 T HA 0.702 5.052 4.350 0.000 0.000 0.287 3 T C -0.153 174.571 174.700 0.041 0.000 1.008 3 T CA -0.298 61.744 62.100 -0.096 0.000 1.067 3 T CB 0.866 69.632 68.868 -0.169 0.000 0.996 3 T HN 0.562 nan 8.240 nan 0.000 0.513 4 Y N -0.955 119.303 120.300 -0.070 0.000 2.609 4 Y HA 0.760 5.310 4.550 0.000 0.000 0.342 4 Y C -1.614 174.273 175.900 -0.023 0.000 1.058 4 Y CA -1.777 56.307 58.100 -0.026 0.000 1.055 4 Y CB 0.976 39.421 38.460 -0.025 0.000 1.292 4 Y HN 0.488 nan 8.280 nan 0.000 0.476 5 V N 2.260 122.229 119.914 0.091 0.000 2.384 5 V HA 0.200 4.320 4.120 0.000 0.000 0.287 5 V C -0.720 175.437 176.094 0.106 0.000 1.020 5 V CA -0.695 61.603 62.300 -0.003 0.000 0.850 5 V CB 1.273 33.120 31.823 0.040 0.000 0.987 5 V HN 0.827 nan 8.190 nan 0.000 0.436 6 D N 7.199 127.616 120.400 0.027 0.000 2.363 6 D HA 0.145 4.785 4.640 0.000 0.000 0.263 6 D C -1.526 174.807 176.300 0.055 0.000 1.258 6 D CA -1.644 52.407 54.000 0.085 0.000 0.907 6 D CB 1.953 42.776 40.800 0.039 0.000 1.107 6 D HN 0.222 nan 8.370 nan 0.000 0.495 7 P HA -0.133 nan 4.420 nan 0.000 0.217 7 P C 1.341 178.659 177.300 0.029 0.000 1.150 7 P CA 1.076 64.203 63.100 0.045 0.000 0.832 7 P CB 0.076 31.800 31.700 0.041 0.000 0.787 8 S N -0.651 115.065 115.700 0.027 0.000 2.447 8 S HA -0.077 4.393 4.470 0.000 0.000 0.233 8 S C 1.685 176.291 174.600 0.010 0.000 1.006 8 S CA 0.949 59.159 58.200 0.017 0.000 0.957 8 S CB -0.761 62.449 63.200 0.017 0.000 0.773 8 S HN 0.189 nan 8.310 nan 0.000 0.507 9 K N -0.159 120.246 120.400 0.008 0.000 2.308 9 K HA 0.228 4.548 4.320 0.000 0.000 0.197 9 K C 0.794 177.391 176.600 -0.005 0.000 1.049 9 K CA 0.183 56.469 56.287 -0.003 0.000 0.991 9 K CB 0.015 32.507 32.500 -0.012 0.000 0.836 9 K HN 0.423 nan 8.250 nan 0.000 0.500 10 C N 3.391 122.691 119.300 0.001 0.000 2.514 10 C HA 0.115 4.575 4.460 0.000 0.000 0.392 10 C C 0.549 175.544 174.990 0.007 0.000 1.294 10 C CA -0.421 58.598 59.018 0.002 0.000 1.957 10 C CB -0.218 27.528 27.740 0.011 0.000 2.541 10 C HN 0.558 nan 8.230 nan 0.000 0.569 11 D N 1.717 122.119 120.400 0.004 0.000 2.469 11 D HA 0.262 4.902 4.640 0.000 0.000 0.213 11 D C 1.302 177.606 176.300 0.008 0.000 1.135 11 D CA 0.564 54.567 54.000 0.005 0.000 0.834 11 D CB -0.138 40.662 40.800 0.000 0.000 1.009 11 D HN 1.162 nan 8.370 nan 0.000 0.507 12 G N 0.101 108.906 108.800 0.009 0.000 2.148 12 G HA2 -0.364 3.596 3.960 0.000 0.000 0.254 12 G HA3 -0.364 3.596 3.960 0.000 0.000 0.254 12 G C 0.769 175.671 174.900 0.003 0.000 0.981 12 G CA -0.322 44.785 45.100 0.011 0.000 0.670 12 G HN 0.752 nan 8.290 nan 0.000 0.528 13 C N -0.030 119.268 119.300 -0.003 0.000 3.896 13 C HA -0.173 4.287 4.460 0.000 0.000 0.300 13 C C 2.248 177.232 174.990 -0.009 0.000 1.322 13 C CA 1.354 60.367 59.018 -0.009 0.000 2.130 13 C CB -1.788 25.945 27.740 -0.012 0.000 1.363 13 C HN 0.998 nan 8.230 nan 0.000 0.642 14 K N 0.856 121.252 120.400 -0.006 0.000 2.365 14 K HA -0.006 4.314 4.320 0.000 0.000 0.199 14 K C 1.749 178.342 176.600 -0.010 0.000 1.045 14 K CA 1.636 57.919 56.287 -0.006 0.000 0.962 14 K CB -0.297 32.202 32.500 -0.002 0.000 0.759 14 K HN 0.662 nan 8.250 nan 0.000 0.469 15 G N 1.690 110.482 108.800 -0.013 0.000 2.616 15 G HA2 -0.041 3.919 3.960 0.000 0.000 0.215 15 G HA3 -0.041 3.919 3.960 0.000 0.000 0.215 15 G C 0.793 175.680 174.900 -0.022 0.000 1.284 15 G CA 0.670 45.760 45.100 -0.016 0.000 0.823 15 G HN 0.507 nan 8.290 nan 0.000 0.569 16 G N -0.073 108.710 108.800 -0.028 0.000 2.699 16 G HA2 0.321 4.281 3.960 0.000 0.000 0.246 16 G HA3 0.321 4.281 3.960 0.000 0.000 0.246 16 G C 1.039 175.914 174.900 -0.041 0.000 1.219 16 G CA 0.645 45.721 45.100 -0.039 0.000 0.866 16 G HN 0.439 nan 8.290 nan 0.000 0.572 17 E N -0.095 120.073 120.200 -0.053 0.000 2.152 17 E HA -0.092 4.258 4.350 0.000 0.000 0.192 17 E C 0.760 177.328 176.600 -0.054 0.000 0.983 17 E CA 0.773 57.143 56.400 -0.050 0.000 0.818 17 E CB -0.022 29.646 29.700 -0.053 0.000 0.758 17 E HN 0.468 nan 8.360 nan 0.000 0.467 18 K N 1.085 121.437 120.400 -0.079 0.000 2.208 18 K HA 0.287 4.607 4.320 0.000 0.000 0.247 18 K C -0.892 175.685 176.600 -0.039 0.000 0.953 18 K CA -0.642 55.602 56.287 -0.071 0.000 0.837 18 K CB 1.321 33.727 32.500 -0.157 0.000 1.131 18 K HN -0.249 nan 8.250 nan 0.000 0.431 19 T N 2.500 117.053 114.554 -0.002 0.000 2.743 19 T HA 0.214 4.564 4.350 0.000 0.000 0.290 19 T C 1.381 176.107 174.700 0.043 0.000 0.908 19 T CA 0.150 62.257 62.100 0.011 0.000 1.092 19 T CB 0.817 69.692 68.868 0.011 0.000 0.882 19 T HN 0.631 nan 8.240 nan 0.000 0.531 20 A N 3.141 125.977 122.820 0.027 0.000 1.892 20 A HA -0.190 4.130 4.320 0.000 0.000 0.218 20 A C 2.601 180.248 177.584 0.105 0.000 1.188 20 A CA 2.128 54.203 52.037 0.063 0.000 0.631 20 A CB -1.288 17.727 19.000 0.025 0.000 0.822 20 A HN 1.057 nan 8.150 nan 0.000 0.447 21 C N -1.628 117.697 119.300 0.042 0.000 2.453 21 C HA 0.020 4.481 4.460 0.000 0.000 0.277 21 C C 2.667 177.664 174.990 0.012 0.000 1.262 21 C CA 1.288 60.314 59.018 0.013 0.000 1.718 21 C CB -1.429 26.294 27.740 -0.028 0.000 2.031 21 C HN 0.632 nan 8.230 nan 0.000 0.480 22 M N -0.126 119.481 119.600 0.011 0.000 2.202 22 M HA -0.141 4.339 4.480 0.000 0.000 0.262 22 M C 2.258 178.584 176.300 0.043 0.000 1.063 22 M CA 2.009 57.308 55.300 -0.001 0.000 1.097 22 M CB -0.466 32.128 32.600 -0.010 0.000 1.382 22 M HN 0.633 nan 8.290 nan 0.000 0.413 23 Y N 0.211 120.494 120.300 -0.028 0.000 2.184 23 Y HA -0.174 4.376 4.550 0.000 0.000 0.290 23 Y C 1.830 177.726 175.900 -0.008 0.000 1.129 23 Y CA 1.797 59.887 58.100 -0.016 0.000 1.144 23 Y CB -0.229 38.223 38.460 -0.012 0.000 0.995 23 Y HN 0.238 nan 8.280 nan 0.000 0.513 24 I N -0.002 120.491 120.570 -0.128 0.000 2.876 24 I HA -0.022 4.148 4.170 0.000 0.000 0.264 24 I C 0.734 176.767 176.117 -0.139 0.000 1.204 24 I CA 0.087 61.261 61.300 -0.210 0.000 1.485 24 I CB -0.484 37.524 38.000 0.014 0.000 1.103 24 I HN 0.344 nan 8.210 nan 0.000 0.446 25 C N 4.044 123.294 119.300 -0.083 0.000 2.616 25 C HA 0.074 4.534 4.460 0.000 0.000 0.402 25 C C -0.668 174.293 174.990 -0.048 0.000 1.436 25 C CA -1.044 57.949 59.018 -0.041 0.000 1.521 25 C CB -0.397 27.323 27.740 -0.034 0.000 2.413 25 C HN 0.315 nan 8.230 nan 0.000 0.617 26 P HA 0.000 nan 4.420 nan 0.000 0.234 26 P C 0.644 177.933 177.300 -0.018 0.000 1.167 26 P CA 1.104 64.194 63.100 -0.017 0.000 0.763 26 P CB -0.016 31.701 31.700 0.029 0.000 0.835 27 N N -0.514 118.185 118.700 -0.001 0.000 2.238 27 N HA 0.036 4.776 4.740 0.000 0.000 0.235 27 N C -0.351 175.152 175.510 -0.012 0.000 1.209 27 N CA -0.046 53.003 53.050 -0.003 0.000 0.879 27 N CB -0.510 37.994 38.487 0.028 0.000 1.136 27 N HN -0.208 nan 8.380 nan 0.000 0.517 28 D N -0.175 120.208 120.400 -0.029 0.000 2.723 28 D HA -0.191 4.449 4.640 0.000 0.000 0.236 28 D C 0.384 176.659 176.300 -0.043 0.000 1.138 28 D CA 0.621 54.597 54.000 -0.039 0.000 0.676 28 D CB -1.046 39.734 40.800 -0.034 0.000 1.069 28 D HN 0.383 nan 8.370 nan 0.000 0.430 29 L N -0.917 120.281 121.223 -0.041 0.000 2.316 29 L HA 0.184 4.524 4.340 0.000 0.000 0.207 29 L C 1.251 178.052 176.870 -0.114 0.000 1.070 29 L CA 0.030 54.840 54.840 -0.049 0.000 0.820 29 L CB -0.213 41.840 42.059 -0.010 0.000 0.992 29 L HN 0.160 nan 8.230 nan 0.000 0.466 30 M N 1.217 120.750 119.600 -0.112 0.000 2.200 30 M HA 0.292 4.772 4.480 0.000 0.000 0.355 30 M C -0.555 175.620 176.300 -0.209 0.000 1.283 30 M CA 0.402 55.606 55.300 -0.160 0.000 1.124 30 M CB 1.152 33.694 32.600 -0.098 0.000 1.625 30 M HN -0.007 nan 8.290 nan 0.000 0.463 31 I N 3.669 124.026 120.570 -0.356 0.000 2.692 31 I HA 0.425 4.595 4.170 0.000 0.000 0.293 31 I C -1.817 174.092 176.117 -0.346 0.000 1.200 31 I CA -0.993 60.095 61.300 -0.353 0.000 1.036 31 I CB 2.126 39.878 38.000 -0.412 0.000 1.258 31 I HN 0.602 nan 8.210 nan 0.000 0.421 32 L N 6.462 127.603 121.223 -0.137 0.000 2.334 32 L HA 0.528 4.868 4.340 0.000 0.000 0.277 32 L C -0.721 176.189 176.870 0.066 0.000 1.075 32 L CA 0.245 55.072 54.840 -0.023 0.000 0.804 32 L CB 1.156 43.214 42.059 -0.002 0.000 1.174 32 L HN 0.556 nan 8.230 nan 0.000 0.438 33 D N 5.711 126.206 120.400 0.159 0.000 2.347 33 D HA 0.338 4.978 4.640 0.000 0.000 0.235 33 D C -1.985 174.368 176.300 0.089 0.000 1.149 33 D CA -2.137 51.963 54.000 0.167 0.000 0.850 33 D CB 1.658 42.579 40.800 0.203 0.000 1.061 33 D HN 0.364 nan 8.370 nan 0.000 0.487 34 P HA -0.138 nan 4.420 nan 0.000 0.214 34 P C 0.895 178.216 177.300 0.035 0.000 1.162 34 P CA 1.250 64.375 63.100 0.042 0.000 0.879 34 P CB 0.100 31.821 31.700 0.034 0.000 0.786 35 E N -0.596 119.625 120.200 0.035 0.000 2.347 35 E HA -0.128 4.222 4.350 0.000 0.000 0.196 35 E C 1.710 178.325 176.600 0.024 0.000 1.008 35 E CA 0.879 57.294 56.400 0.025 0.000 0.852 35 E CB -0.563 29.149 29.700 0.021 0.000 0.783 35 E HN 0.131 nan 8.360 nan 0.000 0.505 36 E N -0.004 120.216 120.200 0.033 0.000 2.364 36 E HA 0.099 4.449 4.350 0.000 0.000 0.196 36 E C 0.280 176.900 176.600 0.033 0.000 0.990 36 E CA 0.140 56.557 56.400 0.030 0.000 0.886 36 E CB 0.381 30.100 29.700 0.032 0.000 0.866 36 E HN 0.224 nan 8.360 nan 0.000 0.493 37 M N 0.997 120.621 119.600 0.039 0.000 2.537 37 M HA -0.199 4.281 4.480 0.000 0.000 0.205 37 M C -0.834 175.492 176.300 0.042 0.000 0.450 37 M CA 0.990 56.311 55.300 0.035 0.000 0.553 37 M CB -1.689 30.924 32.600 0.022 0.000 2.046 37 M HN -0.114 nan 8.290 nan 0.000 0.797 38 K N -0.631 119.809 120.400 0.066 0.000 2.422 38 K HA 0.865 5.185 4.320 0.000 0.000 0.251 38 K C -0.054 176.626 176.600 0.133 0.000 0.933 38 K CA -0.271 56.065 56.287 0.081 0.000 0.798 38 K CB 2.423 34.969 32.500 0.078 0.000 1.238 38 K HN 0.201 nan 8.250 nan 0.000 0.428 39 A N 2.218 125.105 122.820 0.111 0.000 2.269 39 A HA 0.906 5.226 4.320 0.000 0.000 0.319 39 A C -0.743 176.970 177.584 0.214 0.000 1.110 39 A CA -0.549 51.548 52.037 0.101 0.000 0.847 39 A CB 0.339 19.338 19.000 -0.002 0.000 1.161 39 A HN 0.678 nan 8.150 nan 0.000 0.497 40 F N -0.716 119.239 119.950 0.009 0.000 2.668 40 F HA 0.553 5.080 4.527 0.000 0.000 0.309 40 F C -0.836 174.971 175.800 0.012 0.000 1.117 40 F CA -1.288 56.722 58.000 0.015 0.000 0.951 40 F CB 1.271 40.283 39.000 0.021 0.000 1.323 40 F HN 0.423 nan 8.300 nan 0.000 0.451 41 N N 1.961 120.740 118.700 0.131 0.000 2.430 41 N HA 0.116 4.856 4.740 0.000 0.000 0.265 41 N C 0.322 175.929 175.510 0.161 0.000 1.100 41 N CA 0.060 53.134 53.050 0.041 0.000 0.961 41 N CB 1.667 40.192 38.487 0.064 0.000 1.075 41 N HN 0.989 nan 8.380 nan 0.000 0.478 42 Q N 1.610 121.422 119.800 0.019 0.000 2.402 42 Q HA 0.117 4.457 4.340 0.000 0.000 0.206 42 Q C -0.121 175.956 176.000 0.128 0.000 0.919 42 Q CA 0.761 56.653 55.803 0.149 0.000 0.923 42 Q CB 0.448 29.200 28.738 0.023 0.000 1.048 42 Q HN 0.559 nan 8.270 nan 0.000 0.515 43 E N 0.550 120.799 120.200 0.082 0.000 2.908 43 E HA 0.182 4.532 4.350 0.000 0.000 0.291 43 E C -2.370 174.279 176.600 0.082 0.000 1.154 43 E CA -1.885 54.563 56.400 0.079 0.000 0.784 43 E CB 1.288 31.026 29.700 0.062 0.000 1.500 43 E HN 0.013 nan 8.360 nan 0.000 0.382 44 P HA -0.192 nan 4.420 nan 0.000 0.218 44 P C 0.839 178.212 177.300 0.122 0.000 1.148 44 P CA 0.913 64.061 63.100 0.080 0.000 0.822 44 P CB 0.186 31.923 31.700 0.062 0.000 0.784 45 E N -0.480 119.798 120.200 0.130 0.000 2.438 45 E HA 0.066 4.416 4.350 0.000 0.000 0.192 45 E C 0.954 177.654 176.600 0.167 0.000 1.110 45 E CA 0.540 57.041 56.400 0.167 0.000 0.893 45 E CB -0.546 29.230 29.700 0.127 0.000 0.990 45 E HN 0.199 nan 8.360 nan 0.000 0.490 46 A N 0.033 122.947 122.820 0.157 0.000 2.498 46 A HA 0.149 4.469 4.320 0.000 0.000 0.238 46 A C 0.731 178.430 177.584 0.191 0.000 1.225 46 A CA -0.216 51.907 52.037 0.145 0.000 0.978 46 A CB -0.027 19.027 19.000 0.089 0.000 1.142 46 A HN 0.342 nan 8.150 nan 0.000 0.552 47 C N 0.918 120.341 119.300 0.206 0.000 2.663 47 C HA 0.194 4.654 4.460 0.000 0.000 0.398 47 C C 1.032 176.252 174.990 0.384 0.000 1.356 47 C CA -0.075 59.073 59.018 0.216 0.000 1.629 47 C CB -1.641 26.156 27.740 0.096 0.000 2.402 47 C HN 0.651 nan 8.230 nan 0.000 0.598 48 W N 3.844 125.243 121.300 0.165 0.000 3.292 48 W HA 0.176 4.836 4.660 0.000 0.000 0.263 48 W C 1.287 177.955 176.519 0.249 0.000 1.318 48 W CA 0.392 57.859 57.345 0.203 0.000 1.663 48 W CB -0.843 28.690 29.460 0.122 0.000 1.114 48 W HN 0.899 nan 8.180 nan 0.000 0.706 49 E N -0.674 119.660 120.200 0.224 0.000 2.252 49 E HA -0.327 4.023 4.350 0.000 0.000 0.218 49 E C 1.190 177.875 176.600 0.142 0.000 1.253 49 E CA 0.795 57.282 56.400 0.145 0.000 0.705 49 E CB -1.240 28.559 29.700 0.165 0.000 1.172 49 E HN 0.450 nan 8.360 nan 0.000 0.369 50 C N -0.638 118.760 119.300 0.163 0.000 2.791 50 C HA 0.258 4.718 4.460 0.000 0.000 0.270 50 C C 1.138 176.310 174.990 0.303 0.000 1.257 50 C CA 0.160 59.259 59.018 0.135 0.000 1.699 50 C CB -0.766 27.133 27.740 0.265 0.000 1.904 50 C HN 0.757 nan 8.230 nan 0.000 0.603 51 Y N 1.157 121.490 120.300 0.056 0.000 4.604 51 Y HA -0.289 4.261 4.550 0.000 0.000 0.230 51 Y C 1.841 177.785 175.900 0.073 0.000 1.066 51 Y CA 0.773 58.925 58.100 0.087 0.000 1.990 51 Y CB -2.471 36.107 38.460 0.197 0.000 1.619 51 Y HN 0.500 nan 8.280 nan 0.000 0.649 52 S N -0.983 114.812 115.700 0.159 0.000 2.383 52 S HA -0.225 4.245 4.470 0.000 0.000 0.227 52 S C 2.077 176.707 174.600 0.051 0.000 1.026 52 S CA 1.269 59.534 58.200 0.108 0.000 0.981 52 S CB -0.507 62.752 63.200 0.097 0.000 0.818 52 S HN 0.791 nan 8.310 nan 0.000 0.472 53 C N 1.027 120.331 119.300 0.007 0.000 2.475 53 C HA 0.238 4.698 4.460 0.000 0.000 0.279 53 C C 2.282 177.234 174.990 -0.063 0.000 1.322 53 C CA -0.286 58.715 59.018 -0.029 0.000 1.734 53 C CB -1.587 26.120 27.740 -0.055 0.000 2.005 53 C HN 0.468 nan 8.230 nan 0.000 0.495 54 I N 1.786 122.290 120.570 -0.111 0.000 2.179 54 I HA -0.186 3.984 4.170 0.000 0.000 0.242 54 I C 2.820 178.896 176.117 -0.067 0.000 1.088 54 I CA 1.814 63.024 61.300 -0.150 0.000 1.357 54 I CB -0.398 37.416 38.000 -0.309 0.000 1.051 54 I HN 0.351 nan 8.210 nan 0.000 0.409 55 K N 0.643 121.039 120.400 -0.006 0.000 2.001 55 K HA -0.139 4.181 4.320 0.000 0.000 0.208 55 K C 2.206 178.799 176.600 -0.012 0.000 1.048 55 K CA 1.460 57.742 56.287 -0.007 0.000 0.932 55 K CB -0.223 32.299 32.500 0.037 0.000 0.715 55 K HN 0.250 nan 8.250 nan 0.000 0.437 56 I N 1.170 121.745 120.570 0.009 0.000 2.394 56 I HA -0.190 3.980 4.170 0.000 0.000 0.251 56 I C 0.768 176.885 176.117 -0.001 0.000 1.136 56 I CA 0.253 61.565 61.300 0.019 0.000 1.425 56 I CB 0.110 38.144 38.000 0.056 0.000 1.079 56 I HN 0.224 nan 8.210 nan 0.000 0.425 57 C N 4.341 123.630 119.300 -0.018 0.000 2.517 57 C HA 0.007 4.467 4.460 0.000 0.000 0.403 57 C C -0.245 174.727 174.990 -0.030 0.000 1.467 57 C CA -1.169 57.831 59.018 -0.028 0.000 1.542 57 C CB -0.108 27.602 27.740 -0.051 0.000 2.482 57 C HN 0.387 nan 8.230 nan 0.000 0.610 58 P HA -0.113 nan 4.420 nan 0.000 0.222 58 P C 1.007 178.291 177.300 -0.028 0.000 1.147 58 P CA 1.530 64.616 63.100 -0.025 0.000 0.790 58 P CB 0.103 31.790 31.700 -0.022 0.000 0.780 59 Q N -1.198 118.583 119.800 -0.030 0.000 2.373 59 Q HA 0.174 4.514 4.340 0.000 0.000 0.210 59 Q C 1.505 177.481 176.000 -0.040 0.000 0.913 59 Q CA 1.054 56.839 55.803 -0.031 0.000 0.911 59 Q CB -0.436 28.286 28.738 -0.026 0.000 1.040 59 Q HN 0.331 nan 8.270 nan 0.000 0.521 60 G N 1.035 109.804 108.800 -0.051 0.000 2.212 60 G HA2 -0.261 3.699 3.960 0.000 0.000 0.255 60 G HA3 -0.261 3.699 3.960 0.000 0.000 0.255 60 G C 0.716 175.570 174.900 -0.078 0.000 1.062 60 G CA 0.500 45.560 45.100 -0.067 0.000 0.815 60 G HN 0.463 nan 8.290 nan 0.000 0.497 61 A N -0.900 121.871 122.820 -0.081 0.000 2.178 61 A HA 0.606 4.926 4.320 0.000 0.000 0.211 61 A C 1.109 178.593 177.584 -0.167 0.000 1.157 61 A CA 0.664 52.647 52.037 -0.089 0.000 0.780 61 A CB 0.138 19.105 19.000 -0.054 0.000 0.828 61 A HN 0.765 nan 8.150 nan 0.000 0.476 62 I N 1.344 121.797 120.570 -0.194 0.000 2.315 62 I HA 0.292 4.462 4.170 0.000 0.000 0.291 62 I C -0.401 175.490 176.117 -0.377 0.000 1.006 62 I CA -0.089 61.033 61.300 -0.297 0.000 1.265 62 I CB 1.651 39.516 38.000 -0.225 0.000 1.387 62 I HN -0.045 nan 8.210 nan 0.000 0.475 63 T N 4.341 118.523 114.554 -0.620 0.000 2.924 63 T HA 0.712 5.062 4.350 0.000 0.000 0.291 63 T C -0.281 174.104 174.700 -0.526 0.000 1.045 63 T CA -0.698 61.084 62.100 -0.530 0.000 1.015 63 T CB 2.000 70.606 68.868 -0.437 0.000 1.103 63 T HN 0.621 nan 8.240 nan 0.000 0.496 64 A N 1.620 124.285 122.820 -0.258 0.000 2.305 64 A HA 0.714 5.034 4.320 0.000 0.000 0.322 64 A C -0.032 177.609 177.584 0.094 0.000 1.187 64 A CA -0.706 51.257 52.037 -0.124 0.000 0.825 64 A CB 0.555 19.450 19.000 -0.176 0.000 1.164 64 A HN 0.759 nan 8.150 nan 0.000 0.498 65 R N 3.337 123.910 120.500 0.122 0.000 2.246 65 R HA 0.419 4.759 4.340 0.000 0.000 0.332 65 R C -2.805 173.432 176.300 -0.104 0.000 0.974 65 R CA -1.813 54.314 56.100 0.045 0.000 0.837 65 R CB 0.718 31.019 30.300 0.002 0.000 1.145 65 R HN 0.398 nan 8.270 nan 0.000 0.467 66 P HA -0.095 nan 4.420 nan 0.000 0.262 66 P C -0.931 176.218 177.300 -0.252 0.000 1.182 66 P CA 0.227 63.234 63.100 -0.156 0.000 0.761 66 P CB 0.157 31.831 31.700 -0.043 0.000 0.795 67 Y N 1.142 121.252 120.300 -0.317 0.000 2.846 67 Y HA -0.133 4.417 4.550 0.000 0.000 0.382 67 Y C 1.897 177.466 175.900 -0.552 0.000 1.265 67 Y CA 0.474 58.292 58.100 -0.471 0.000 1.639 67 Y CB -0.995 37.044 38.460 -0.702 0.000 1.128 67 Y HN 0.458 nan 8.280 nan 0.000 0.531 68 A N 2.917 125.636 122.820 -0.168 0.000 2.019 68 A HA -0.203 4.117 4.320 0.000 0.000 0.219 68 A C 1.935 179.463 177.584 -0.093 0.000 1.164 68 A CA 1.452 53.415 52.037 -0.124 0.000 0.644 68 A CB -0.365 18.594 19.000 -0.068 0.000 0.805 68 A HN 0.847 nan 8.150 nan 0.000 0.449 69 D N -1.121 119.240 120.400 -0.066 0.000 2.363 69 D HA -0.015 4.625 4.640 0.000 0.000 0.226 69 D C 0.926 177.314 176.300 0.147 0.000 1.020 69 D CA 1.015 55.044 54.000 0.047 0.000 0.892 69 D CB -0.325 40.541 40.800 0.111 0.000 0.900 69 D HN 0.656 nan 8.370 nan 0.000 0.531 70 F N -1.169 118.827 119.950 0.076 0.000 2.839 70 F HA 0.548 5.075 4.527 0.000 0.000 0.355 70 F C 0.293 176.129 175.800 0.062 0.000 0.904 70 F CA -0.740 57.293 58.000 0.055 0.000 1.098 70 F CB 0.034 39.054 39.000 0.033 0.000 0.982 70 F HN 0.039 nan 8.300 nan 0.000 0.600 71 A N 4.346 127.030 122.820 -0.226 0.000 2.252 71 A HA 0.681 5.001 4.320 0.000 0.000 0.309 71 A C -2.345 175.217 177.584 -0.037 0.000 1.285 71 A CA -1.557 50.443 52.037 -0.062 0.000 0.900 71 A CB -0.414 18.499 19.000 -0.146 0.000 1.157 71 A HN 0.142 nan 8.150 nan 0.000 0.536 72 P HA 0.147 nan 4.420 nan 0.000 0.270 72 P C 0.013 177.315 177.300 0.004 0.000 1.223 72 P CA -0.001 63.109 63.100 0.017 0.000 0.785 72 P CB 0.420 32.145 31.700 0.041 0.000 0.923 73 M N 0.092 119.692 119.600 0.000 0.000 2.207 73 M HA 0.303 4.783 4.480 0.000 0.000 0.311 73 M C 1.578 177.885 176.300 0.011 0.000 1.127 73 M CA 1.317 56.614 55.300 -0.006 0.000 1.181 73 M CB -0.159 32.434 32.600 -0.011 0.000 1.409 73 M HN 0.788 nan 8.290 nan 0.000 0.461 74 G N -0.013 108.793 108.800 0.011 0.000 2.349 74 G HA2 -0.166 3.794 3.960 0.000 0.000 0.213 74 G HA3 -0.166 3.794 3.960 0.000 0.000 0.213 74 G C 0.375 175.293 174.900 0.030 0.000 1.044 74 G CA -0.316 44.800 45.100 0.027 0.000 0.633 74 G HN 1.094 nan 8.290 nan 0.000 0.506 75 G N 0.245 109.053 108.800 0.014 0.000 2.390 75 G HA2 0.614 4.574 3.960 0.000 0.000 0.270 75 G HA3 0.614 4.574 3.960 0.000 0.000 0.270 75 G C -0.272 174.627 174.900 -0.003 0.000 1.211 75 G CA 1.169 46.258 45.100 -0.019 0.000 0.842 75 G HN 1.092 nan 8.290 nan 0.000 0.519 76 T N -0.150 114.403 114.554 -0.001 0.000 2.932 76 T HA 0.412 4.762 4.350 0.000 0.000 0.318 76 T C -1.269 173.480 174.700 0.081 0.000 1.265 76 T CA -0.507 61.629 62.100 0.060 0.000 1.036 76 T CB 1.376 70.296 68.868 0.086 0.000 1.209 76 T HN 0.622 nan 8.240 nan 0.000 0.484 77 C N 6.357 125.764 119.300 0.178 0.000 2.316 77 C HA 0.725 5.185 4.460 0.000 0.000 0.324 77 C C -0.895 174.357 174.990 0.437 0.000 1.226 77 C CA -0.792 58.382 59.018 0.260 0.000 1.450 77 C CB -0.784 27.052 27.740 0.160 0.000 2.123 77 C HN 0.710 nan 8.230 nan 0.000 0.454 78 I N 8.066 128.849 120.570 0.355 0.000 2.382 78 I HA 0.419 4.589 4.170 0.000 0.000 0.286 78 I C -2.315 173.795 176.117 -0.013 0.000 1.002 78 I CA -2.138 59.283 61.300 0.201 0.000 1.135 78 I CB 1.679 39.733 38.000 0.091 0.000 1.288 78 I HN 0.389 nan 8.210 nan 0.000 0.448 79 P HA 0.520 nan 4.420 nan 0.000 0.293 79 P C -1.055 175.984 177.300 -0.435 0.000 1.291 79 P CA -0.785 61.790 63.100 -0.875 0.000 0.867 79 P CB 2.203 33.135 31.700 -1.280 0.000 1.074 80 L N 2.641 123.618 121.223 -0.409 0.000 2.377 80 L HA 0.457 4.797 4.340 0.000 0.000 0.270 80 L C 0.470 177.211 176.870 -0.214 0.000 0.991 80 L CA -0.228 54.472 54.840 -0.234 0.000 0.851 80 L CB 1.381 43.348 42.059 -0.154 0.000 1.218 80 L HN 0.292 nan 8.230 nan 0.000 0.420 81 R N 2.421 122.823 120.500 -0.163 0.000 2.215 81 R HA 0.637 4.978 4.340 0.000 0.000 0.336 81 R C 0.304 176.571 176.300 -0.055 0.000 0.996 81 R CA -0.308 55.730 56.100 -0.104 0.000 0.847 81 R CB 0.914 31.168 30.300 -0.078 0.000 1.127 81 R HN 0.741 nan 8.270 nan 0.000 0.465 82 G N 0.563 109.340 108.800 -0.038 0.000 2.508 82 G HA2 0.005 3.965 3.960 0.000 0.000 0.278 82 G HA3 0.005 3.965 3.960 0.000 0.000 0.278 82 G C 0.810 175.708 174.900 -0.003 0.000 1.389 82 G CA -0.008 45.080 45.100 -0.020 0.000 1.050 82 G HN 0.668 nan 8.290 nan 0.000 0.522 83 S N -1.387 114.315 115.700 0.002 0.000 2.414 83 S HA -0.041 4.429 4.470 0.000 0.000 0.227 83 S C 1.523 176.134 174.600 0.019 0.000 1.022 83 S CA 1.516 59.721 58.200 0.010 0.000 0.958 83 S CB -0.136 63.068 63.200 0.006 0.000 0.797 83 S HN 0.796 nan 8.310 nan 0.000 0.493 84 E N 0.945 121.157 120.200 0.020 0.000 2.641 84 E HA 0.193 4.543 4.350 0.000 0.000 0.224 84 E C -0.637 175.988 176.600 0.043 0.000 0.951 84 E CA -0.222 56.196 56.400 0.030 0.000 1.102 84 E CB 0.263 29.978 29.700 0.024 0.000 1.091 84 E HN 0.616 nan 8.360 nan 0.000 0.507 85 D N 0.668 121.091 120.400 0.037 0.000 2.570 85 D HA 0.444 5.084 4.640 0.000 0.000 0.244 85 D C -0.919 175.403 176.300 0.038 0.000 1.178 85 D CA -0.758 53.272 54.000 0.050 0.000 0.881 85 D CB 1.759 42.577 40.800 0.029 0.000 1.453 85 D HN 0.123 nan 8.370 nan 0.000 0.447 86 I N -0.398 120.208 120.570 0.060 0.000 2.686 86 I HA 0.466 4.636 4.170 0.000 0.000 0.295 86 I C -1.436 174.649 176.117 -0.054 0.000 1.114 86 I CA -1.036 60.264 61.300 -0.001 0.000 1.038 86 I CB 2.100 40.153 38.000 0.089 0.000 1.238 86 I HN 0.412 nan 8.210 nan 0.000 0.420 87 M N 6.794 126.284 119.600 -0.183 0.000 2.181 87 M HA 0.403 4.883 4.480 0.000 0.000 0.323 87 M C -2.227 173.929 176.300 -0.240 0.000 1.004 87 M CA -0.378 54.828 55.300 -0.156 0.000 0.941 87 M CB 1.329 33.856 32.600 -0.121 0.000 1.579 87 M HN 0.581 nan 8.290 nan 0.000 0.427 88 W N 3.109 124.415 121.300 0.011 0.000 2.417 88 W HA 0.469 5.129 4.660 0.000 0.000 0.315 88 W C -0.165 176.402 176.519 0.079 0.000 1.045 88 W CA -0.464 56.940 57.345 0.097 0.000 1.221 88 W CB 1.981 31.571 29.460 0.218 0.000 1.309 88 W HN 0.463 nan 8.180 nan 0.000 0.453 89 T N 5.343 120.062 114.554 0.276 0.000 2.791 89 T HA 0.529 4.879 4.350 0.000 0.000 0.288 89 T C -0.717 174.106 174.700 0.206 0.000 0.999 89 T CA -0.667 61.530 62.100 0.161 0.000 0.952 89 T CB 0.047 68.950 68.868 0.058 0.000 0.938 89 T HN 0.228 nan 8.240 nan 0.000 0.444 90 I N 4.983 125.668 120.570 0.191 0.000 2.312 90 I HA 0.431 4.601 4.170 0.000 0.000 0.290 90 I C 0.292 176.485 176.117 0.127 0.000 1.008 90 I CA -0.862 60.524 61.300 0.143 0.000 1.226 90 I CB 1.076 39.168 38.000 0.153 0.000 1.371 90 I HN 0.628 nan 8.210 nan 0.000 0.468 91 K N 6.750 127.191 120.400 0.069 0.000 2.253 91 K HA 0.446 4.766 4.320 0.000 0.000 0.277 91 K C -0.959 175.673 176.600 0.054 0.000 1.053 91 K CA -0.424 55.929 56.287 0.109 0.000 0.892 91 K CB 0.796 33.347 32.500 0.086 0.000 1.102 91 K HN 0.269 nan 8.250 nan 0.000 0.469 92 F N 2.443 122.425 119.950 0.054 0.000 2.406 92 F HA 0.196 4.723 4.527 0.000 0.000 0.327 92 F C 2.033 177.858 175.800 0.043 0.000 1.153 92 F CA -0.137 57.894 58.000 0.051 0.000 1.218 92 F CB 0.769 39.796 39.000 0.045 0.000 1.215 92 F HN 0.621 nan 8.300 nan 0.000 0.570 93 R N 1.378 122.005 120.500 0.212 0.000 2.096 93 R HA -0.252 4.088 4.340 0.000 0.000 0.240 93 R C 1.792 178.167 176.300 0.125 0.000 1.139 93 R CA 2.334 58.513 56.100 0.132 0.000 0.952 93 R CB -0.431 29.936 30.300 0.113 0.000 0.854 93 R HN 0.826 nan 8.270 nan 0.000 0.436 94 N N -0.901 117.888 118.700 0.148 0.000 2.453 94 N HA -0.025 4.715 4.740 0.000 0.000 0.183 94 N C 1.140 176.698 175.510 0.082 0.000 1.041 94 N CA 1.555 54.661 53.050 0.093 0.000 0.900 94 N CB 0.014 38.541 38.487 0.066 0.000 0.961 94 N HN 0.490 nan 8.380 nan 0.000 0.443 95 G N -1.780 107.089 108.800 0.116 0.000 2.229 95 G HA2 -0.218 3.742 3.960 0.000 0.000 0.189 95 G HA3 -0.218 3.742 3.960 0.000 0.000 0.189 95 G C -0.083 174.876 174.900 0.098 0.000 1.000 95 G CA 0.063 45.219 45.100 0.093 0.000 0.663 95 G HN 0.439 nan 8.290 nan 0.000 0.493 96 S N -0.515 115.249 115.700 0.106 0.000 2.576 96 S HA 0.510 4.980 4.470 0.000 0.000 0.272 96 S C 0.193 174.896 174.600 0.172 0.000 1.352 96 S CA 0.285 58.520 58.200 0.058 0.000 1.021 96 S CB 2.140 65.270 63.200 -0.117 0.000 0.887 96 S HN 0.893 nan 8.310 nan 0.000 0.542 97 V N 2.355 122.332 119.914 0.105 0.000 2.623 97 V HA 0.413 4.533 4.120 0.000 0.000 0.304 97 V C -0.565 175.569 176.094 0.068 0.000 1.054 97 V CA -0.789 61.593 62.300 0.137 0.000 0.882 97 V CB 2.101 33.964 31.823 0.067 0.000 1.002 97 V HN 0.695 nan 8.190 nan 0.000 0.424 98 K N 3.385 123.859 120.400 0.123 0.000 2.164 98 K HA 0.702 5.022 4.320 0.000 0.000 0.258 98 K C -0.457 175.944 176.600 -0.331 0.000 0.951 98 K CA -0.522 55.699 56.287 -0.111 0.000 0.844 98 K CB 1.703 34.257 32.500 0.090 0.000 1.099 98 K HN 0.572 nan 8.250 nan 0.000 0.435 99 R N 2.601 122.697 120.500 -0.674 0.000 2.686 99 R HA 0.552 4.892 4.340 0.000 0.000 0.283 99 R C -1.326 174.413 176.300 -0.935 0.000 0.978 99 R CA -0.589 55.164 56.100 -0.579 0.000 0.897 99 R CB 0.896 31.044 30.300 -0.253 0.000 1.192 99 R HN 0.520 nan 8.270 nan 0.000 0.457 100 F N 1.162 121.075 119.950 -0.062 0.000 2.626 100 F HA 0.513 5.040 4.527 0.000 0.000 0.311 100 F C -0.160 175.371 175.800 -0.448 0.000 1.088 100 F CA -1.023 56.809 58.000 -0.280 0.000 0.949 100 F CB 1.932 40.718 39.000 -0.356 0.000 1.322 100 F HN 0.007 nan 8.300 nan 0.000 0.461 101 K N 2.485 122.618 120.400 -0.445 0.000 2.578 101 K HA 0.509 4.829 4.320 0.000 0.000 0.250 101 K C -1.809 174.541 176.600 -0.417 0.000 0.955 101 K CA -0.362 55.708 56.287 -0.363 0.000 0.825 101 K CB 2.010 34.430 32.500 -0.134 0.000 1.151 101 K HN 0.535 nan 8.250 nan 0.000 0.432 102 F N 3.484 123.533 119.950 0.164 0.000 2.532 102 F HA 0.430 4.957 4.527 0.000 0.000 0.321 102 F C -1.803 174.050 175.800 0.089 0.000 1.089 102 F CA -2.272 55.802 58.000 0.124 0.000 0.926 102 F CB 1.920 41.005 39.000 0.141 0.000 1.168 102 F HN 0.243 nan 8.300 nan 0.000 0.459 103 P HA 0.173 nan 4.420 nan 0.000 0.275 103 P C 0.205 177.594 177.300 0.148 0.000 1.227 103 P CA 0.032 63.224 63.100 0.154 0.000 0.781 103 P CB 1.439 33.207 31.700 0.113 0.000 0.906 104 I N -0.381 120.256 120.570 0.111 0.000 4.244 104 I HA 0.439 4.609 4.170 0.000 0.000 0.318 104 I C 0.708 176.863 176.117 0.064 0.000 1.282 104 I CA 0.026 61.384 61.300 0.096 0.000 1.276 104 I CB 0.520 38.582 38.000 0.103 0.000 1.183 104 I HN 0.157 nan 8.210 nan 0.000 0.431 105 R N 0.570 121.102 120.500 0.053 0.000 2.629 105 R HA 0.322 4.662 4.340 0.000 0.000 0.266 105 R C 0.252 176.571 176.300 0.032 0.000 1.051 105 R CA 0.481 56.604 56.100 0.038 0.000 0.895 105 R CB 1.726 32.046 30.300 0.033 0.000 1.246 105 R HN 0.206 nan 8.270 nan 0.000 0.459 106 T N -2.354 112.216 114.554 0.025 0.000 3.042 106 T HA 0.050 4.400 4.350 0.000 0.000 0.245 106 T C 0.858 175.568 174.700 0.016 0.000 1.029 106 T CA 0.774 62.887 62.100 0.021 0.000 1.120 106 T CB 0.011 68.891 68.868 0.019 0.000 0.917 106 T HN 0.618 nan 8.240 nan 0.000 0.467 107 T N 1.397 115.959 114.554 0.014 0.000 2.922 107 T HA 0.623 4.974 4.350 0.000 0.000 0.285 107 T C -2.935 171.771 174.700 0.010 0.000 1.005 107 T CA -1.910 60.196 62.100 0.010 0.000 1.061 107 T CB 0.920 69.792 68.868 0.006 0.000 1.007 107 T HN -0.012 nan 8.240 nan 0.000 0.502 108 P HA 0.127 nan 4.420 nan 0.000 0.269 108 P C -0.026 177.279 177.300 0.007 0.000 1.215 108 P CA -0.382 62.722 63.100 0.007 0.000 0.780 108 P CB 0.347 32.050 31.700 0.005 0.000 0.898 109 E N 1.560 121.765 120.200 0.008 0.000 2.351 109 E HA 0.140 4.490 4.350 0.000 0.000 0.266 109 E C 1.152 177.755 176.600 0.006 0.000 1.031 109 E CA 1.114 57.519 56.400 0.009 0.000 0.911 109 E CB -0.276 29.430 29.700 0.010 0.000 0.986 109 E HN 0.771 nan 8.360 nan 0.000 0.446 110 G N 3.395 112.198 108.800 0.005 0.000 2.195 110 G HA2 -0.345 3.615 3.960 0.000 0.000 0.246 110 G HA3 -0.345 3.615 3.960 0.000 0.000 0.246 110 G C 0.799 175.698 174.900 -0.002 0.000 0.984 110 G CA 0.705 45.806 45.100 0.002 0.000 0.633 110 G HN 0.685 nan 8.290 nan 0.000 0.525 111 S N -0.238 115.461 115.700 -0.002 0.000 2.650 111 S HA 0.431 4.901 4.470 0.000 0.000 0.219 111 S C 0.993 175.587 174.600 -0.010 0.000 0.960 111 S CA 0.030 58.227 58.200 -0.004 0.000 0.925 111 S CB -0.110 63.090 63.200 -0.000 0.000 0.775 111 S HN 0.529 nan 8.310 nan 0.000 0.525 112 I N 2.018 122.577 120.570 -0.018 0.000 2.533 112 I HA 0.190 4.360 4.170 0.000 0.000 0.284 112 I C -0.056 176.031 176.117 -0.051 0.000 1.109 112 I CA -0.171 61.108 61.300 -0.034 0.000 1.412 112 I CB 0.623 38.598 38.000 -0.041 0.000 1.396 112 I HN -0.031 nan 8.210 nan 0.000 0.543 113 K N 8.873 129.240 120.400 -0.054 0.000 2.414 113 K HA 0.285 4.605 4.320 0.000 0.000 0.251 113 K C -1.506 175.013 176.600 -0.135 0.000 1.037 113 K CA -1.452 54.795 56.287 -0.066 0.000 0.980 113 K CB 0.778 33.269 32.500 -0.015 0.000 1.280 113 K HN 0.284 nan 8.250 nan 0.000 0.451 114 P HA -0.185 nan 4.420 nan 0.000 0.216 114 P C 0.433 177.428 177.300 -0.507 0.000 1.157 114 P CA 1.678 64.415 63.100 -0.606 0.000 0.880 114 P CB 0.130 31.085 31.700 -1.241 0.000 0.791 115 F N -1.612 118.398 119.950 0.100 0.000 2.667 115 F HA 0.234 4.761 4.527 0.000 0.000 0.288 115 F C 1.262 177.128 175.800 0.111 0.000 1.086 115 F CA -0.533 57.549 58.000 0.138 0.000 1.297 115 F CB -0.368 38.652 39.000 0.033 0.000 1.059 115 F HN -0.254 nan 8.300 nan 0.000 0.624 116 E N 1.594 121.918 120.200 0.206 0.000 2.463 116 E HA 0.213 4.563 4.350 0.000 0.000 0.248 116 E C 0.950 177.612 176.600 0.104 0.000 1.106 116 E CA 1.125 57.606 56.400 0.135 0.000 0.946 116 E CB 0.158 29.911 29.700 0.087 0.000 0.971 116 E HN 0.611 nan 8.360 nan 0.000 0.478 117 G N 4.708 113.573 108.800 0.108 0.000 2.352 117 G HA2 -0.180 3.780 3.960 0.000 0.000 0.204 117 G HA3 -0.180 3.780 3.960 0.000 0.000 0.204 117 G C 0.262 175.218 174.900 0.093 0.000 1.004 117 G CA -0.338 44.811 45.100 0.081 0.000 0.648 117 G HN 0.435 nan 8.290 nan 0.000 0.491 118 K N 1.644 122.134 120.400 0.150 0.000 2.090 118 K HA 0.509 4.829 4.320 0.000 0.000 0.250 118 K C -2.098 174.608 176.600 0.177 0.000 1.004 118 K CA -1.257 55.124 56.287 0.157 0.000 0.919 118 K CB 0.954 33.608 32.500 0.257 0.000 1.045 118 K HN 0.236 nan 8.250 nan 0.000 0.471 119 P HA 0.055 nan 4.420 nan 0.000 0.274 119 P C -0.393 177.061 177.300 0.257 0.000 1.231 119 P CA -0.201 62.982 63.100 0.137 0.000 0.790 119 P CB 0.573 32.315 31.700 0.070 0.000 0.951 120 E N 0.805 121.107 120.200 0.169 0.000 2.351 120 E HA 0.459 4.809 4.350 0.000 0.000 0.255 120 E C -0.181 176.508 176.600 0.149 0.000 1.188 120 E CA -1.105 55.377 56.400 0.137 0.000 0.940 120 E CB 0.325 30.050 29.700 0.042 0.000 1.094 120 E HN 0.455 nan 8.360 nan 0.000 0.474 121 A N 0.999 123.853 122.820 0.056 0.000 2.524 121 A HA 0.321 4.641 4.320 0.000 0.000 0.250 121 A C 0.697 178.315 177.584 0.057 0.000 1.078 121 A CA 0.407 52.479 52.037 0.059 0.000 0.761 121 A CB -0.038 18.931 19.000 -0.052 0.000 1.012 121 A HN 0.689 nan 8.150 nan 0.000 0.500 122 G N 1.400 110.248 108.800 0.080 0.000 2.935 122 G HA2 0.307 4.267 3.960 0.000 0.000 0.157 122 G HA3 0.307 4.267 3.960 0.000 0.000 0.157 122 G C -0.188 174.730 174.900 0.030 0.000 1.712 122 G CA -0.234 44.896 45.100 0.050 0.000 1.071 122 G HN 0.730 nan 8.290 nan 0.000 0.539 123 D N -0.055 120.361 120.400 0.026 0.000 2.225 123 D HA 0.250 4.890 4.640 0.000 0.000 0.249 123 D C 1.113 177.423 176.300 0.016 0.000 1.052 123 D CA -0.303 53.707 54.000 0.016 0.000 0.909 123 D CB 2.371 43.179 40.800 0.013 0.000 1.186 123 D HN 0.049 nan 8.370 nan 0.000 0.431 124 L N 1.049 122.278 121.223 0.009 0.000 2.492 124 L HA -0.052 4.288 4.340 0.000 0.000 0.223 124 L C 1.730 178.605 176.870 0.008 0.000 1.132 124 L CA 0.786 55.630 54.840 0.007 0.000 0.850 124 L CB 0.097 42.156 42.059 -0.001 0.000 0.966 124 L HN 0.244 nan 8.230 nan 0.000 0.454 125 E N -0.321 119.884 120.200 0.008 0.000 2.460 125 E HA 0.027 4.377 4.350 0.000 0.000 0.200 125 E C 0.248 176.853 176.600 0.009 0.000 1.011 125 E CA -0.072 56.332 56.400 0.007 0.000 0.912 125 E CB 0.164 29.867 29.700 0.005 0.000 0.953 125 E HN 0.450 nan 8.360 nan 0.000 0.494 126 N N 0.050 118.757 118.700 0.012 0.000 2.458 126 N HA 0.064 4.804 4.740 0.000 0.000 0.271 126 N C 0.381 175.901 175.510 0.017 0.000 1.210 126 N CA -0.197 52.860 53.050 0.013 0.000 0.978 126 N CB 0.575 39.070 38.487 0.013 0.000 1.206 126 N HN -0.282 nan 8.380 nan 0.000 0.536 127 E N -0.142 120.068 120.200 0.015 0.000 2.403 127 E HA 0.205 4.555 4.350 0.000 0.000 0.188 127 E C -0.223 176.390 176.600 0.022 0.000 1.056 127 E CA -0.184 56.227 56.400 0.018 0.000 0.892 127 E CB -0.169 29.539 29.700 0.013 0.000 1.049 127 E HN 0.489 nan 8.360 nan 0.000 0.465 128 L N 1.724 122.962 121.223 0.025 0.000 2.319 128 L HA 0.086 4.426 4.340 0.000 0.000 0.280 128 L C 0.257 177.156 176.870 0.049 0.000 1.099 128 L CA -0.569 54.287 54.840 0.027 0.000 0.828 128 L CB 0.428 42.501 42.059 0.022 0.000 1.150 128 L HN -0.123 nan 8.230 nan 0.000 0.442 129 L N 3.066 124.317 121.223 0.047 0.000 2.476 129 L HA 0.013 4.353 4.340 0.000 0.000 0.255 129 L C 0.910 177.838 176.870 0.096 0.000 1.218 129 L CA 0.337 55.231 54.840 0.090 0.000 0.819 129 L CB 0.128 42.219 42.059 0.054 0.000 1.119 129 L HN 0.528 nan 8.230 nan 0.000 0.485 130 F N -1.500 118.466 119.950 0.028 0.000 2.771 130 F HA -0.005 4.522 4.527 0.000 0.000 0.299 130 F C 1.413 177.235 175.800 0.038 0.000 1.177 130 F CA 0.773 58.789 58.000 0.027 0.000 1.450 130 F CB -0.737 38.277 39.000 0.024 0.000 1.114 130 F HN 0.512 nan 8.300 nan 0.000 0.587 131 T N -3.517 110.707 114.554 -0.551 0.000 3.010 131 T HA 0.279 4.629 4.350 0.000 0.000 0.257 131 T C 0.289 174.867 174.700 -0.203 0.000 1.020 131 T CA -0.375 61.440 62.100 -0.475 0.000 0.938 131 T CB -0.134 68.380 68.868 -0.591 0.000 1.049 131 T HN 0.379 nan 8.240 nan 0.000 0.522 132 E N 1.420 121.543 120.200 -0.128 0.000 2.250 132 E HA 0.485 4.835 4.350 0.000 0.000 0.269 132 E C 0.753 177.332 176.600 -0.035 0.000 1.018 132 E CA -0.179 56.182 56.400 -0.065 0.000 0.873 132 E CB 1.607 31.282 29.700 -0.041 0.000 1.134 132 E HN 0.339 nan 8.360 nan 0.000 0.403 133 T N -2.609 111.931 114.554 -0.024 0.000 2.980 133 T HA 0.446 4.796 4.350 0.000 0.000 0.252 133 T C 0.298 174.994 174.700 -0.007 0.000 0.962 133 T CA 0.005 62.098 62.100 -0.011 0.000 0.932 133 T CB 0.585 69.446 68.868 -0.011 0.000 1.188 133 T HN 0.409 nan 8.240 nan 0.000 0.500 134 A N 0.831 123.646 122.820 -0.009 0.000 2.475 134 A HA 0.821 5.141 4.320 0.000 0.000 0.301 134 A C -1.506 176.074 177.584 -0.006 0.000 1.059 134 A CA -0.844 51.189 52.037 -0.006 0.000 0.710 134 A CB 1.414 20.411 19.000 -0.006 0.000 1.288 134 A HN 0.403 nan 8.150 nan 0.000 0.408 135 L N 0.957 122.178 121.223 -0.003 0.000 2.381 135 L HA 0.583 4.923 4.340 0.000 0.000 0.268 135 L C 0.418 177.287 176.870 -0.002 0.000 0.997 135 L CA -0.697 54.141 54.840 -0.003 0.000 0.818 135 L CB 2.447 44.506 42.059 0.000 0.000 1.310 135 L HN 0.837 nan 8.230 nan 0.000 0.416 136 T N 1.540 116.093 114.554 -0.003 0.000 2.897 136 T HA 0.469 4.819 4.350 0.000 0.000 0.294 136 T C -0.706 173.993 174.700 -0.001 0.000 1.004 136 T CA -0.277 61.822 62.100 -0.003 0.000 1.106 136 T CB 1.203 70.069 68.868 -0.003 0.000 0.949 136 T HN 0.290 nan 8.240 nan 0.000 0.520 137 V N 6.563 126.476 119.914 -0.001 0.000 2.628 137 V HA 0.578 4.698 4.120 0.000 0.000 0.306 137 V C -1.907 174.186 176.094 -0.001 0.000 1.045 137 V CA -2.033 60.266 62.300 -0.001 0.000 0.905 137 V CB 1.755 33.578 31.823 -0.001 0.000 0.997 137 V HN 0.987 nan 8.190 nan 0.000 0.436 138 P HA 0.031 nan 4.420 nan 0.000 0.263 138 P C 0.376 177.675 177.300 -0.002 0.000 1.175 138 P CA 0.322 63.421 63.100 -0.002 0.000 0.761 138 P CB 0.667 32.366 31.700 -0.002 0.000 0.794 139 Q N 1.221 121.020 119.800 -0.002 0.000 2.014 139 Q HA -0.094 4.246 4.340 0.000 0.000 0.207 139 Q C 0.180 176.179 176.000 -0.002 0.000 0.993 139 Q CA 1.375 57.176 55.803 -0.002 0.000 0.850 139 Q CB 0.072 28.808 28.738 -0.003 0.000 0.916 139 Q HN 0.352 nan 8.270 nan 0.000 0.417 140 V N -0.212 119.700 119.914 -0.002 0.000 2.555 140 V HA 0.608 4.728 4.120 0.000 0.000 0.302 140 V C -0.923 175.170 176.094 -0.002 0.000 1.038 140 V CA -0.560 61.738 62.300 -0.002 0.000 0.887 140 V CB 1.646 33.467 31.823 -0.003 0.000 0.991 140 V HN 0.207 nan 8.190 nan 0.000 0.434 141 A N 5.369 128.188 122.820 -0.002 0.000 2.508 141 A HA 0.761 5.081 4.320 0.000 0.000 0.336 141 A C -0.749 176.833 177.584 -0.002 0.000 1.360 141 A CA -0.335 51.701 52.037 -0.002 0.000 0.841 141 A CB 0.079 19.078 19.000 -0.002 0.000 1.136 141 A HN 0.679 nan 8.150 nan 0.000 0.489 142 L N 1.189 122.410 121.223 -0.003 0.000 2.453 142 L HA 0.570 4.910 4.340 0.000 0.000 0.261 142 L C 1.191 178.059 176.870 -0.003 0.000 1.179 142 L CA 0.963 55.801 54.840 -0.003 0.000 0.813 142 L CB 1.212 43.269 42.059 -0.003 0.000 1.110 142 L HN 0.663 nan 8.230 nan 0.000 0.466 143 G N 1.066 109.864 108.800 -0.003 0.000 4.729 143 G HA2 0.309 4.269 3.960 0.000 0.000 0.258 143 G HA3 0.309 4.269 3.960 0.000 0.000 0.258 143 G C -0.472 174.426 174.900 -0.003 0.000 1.188 143 G CA -0.291 44.807 45.100 -0.003 0.000 0.866 143 G HN 0.488 nan 8.290 nan 0.000 0.562 144 Q N 1.010 120.807 119.800 -0.004 0.000 2.331 144 Q HA 0.272 4.612 4.340 0.000 0.000 0.257 144 Q C 0.060 176.058 176.000 -0.004 0.000 0.957 144 Q CA -0.352 55.449 55.803 -0.004 0.000 0.923 144 Q CB 1.952 30.687 28.738 -0.004 0.000 1.212 144 Q HN 0.309 nan 8.270 nan 0.000 0.443 145 K N 1.442 121.840 120.400 -0.004 0.000 2.368 145 K HA 0.192 4.512 4.320 0.000 0.000 0.282 145 K C 0.663 177.260 176.600 -0.005 0.000 1.035 145 K CA 0.066 56.350 56.287 -0.004 0.000 0.973 145 K CB 0.752 33.249 32.500 -0.004 0.000 0.957 145 K HN 0.757 nan 8.250 nan 0.000 0.474 146 A N 4.052 126.870 122.820 -0.004 0.000 1.908 146 A HA -0.135 4.185 4.320 0.000 0.000 0.218 146 A C -0.287 177.294 177.584 -0.005 0.000 1.181 146 A CA 1.123 53.158 52.037 -0.005 0.000 0.627 146 A CB -0.260 18.738 19.000 -0.004 0.000 0.818 146 A HN 0.850 nan 8.150 nan 0.000 0.445 147 Q N -1.590 118.208 119.800 -0.005 0.000 3.097 147 Q HA -0.140 4.200 4.340 0.000 0.000 0.068 147 Q C -0.859 175.138 176.000 -0.005 0.000 1.636 147 Q CA 1.341 57.141 55.803 -0.005 0.000 0.314 147 Q CB -1.744 26.990 28.738 -0.006 0.000 0.590 147 Q HN 1.077 nan 8.270 nan 0.000 0.321 148 I N -1.322 119.245 120.570 -0.004 0.000 2.466 148 I HA 0.844 5.014 4.170 0.000 0.000 0.289 148 I C 0.410 176.525 176.117 -0.002 0.000 1.026 148 I CA -1.165 60.133 61.300 -0.003 0.000 1.078 148 I CB 2.153 40.152 38.000 -0.002 0.000 1.249 148 I HN 0.630 nan 8.210 nan 0.000 0.429 149 A N 3.937 126.756 122.820 -0.002 0.000 2.407 149 A HA 0.360 4.680 4.320 0.000 0.000 0.248 149 A C -0.160 177.426 177.584 0.003 0.000 1.082 149 A CA -0.195 51.842 52.037 -0.000 0.000 0.785 149 A CB 0.054 19.053 19.000 -0.003 0.000 1.020 149 A HN 0.803 nan 8.150 nan 0.000 0.489 150 D N 0.554 120.958 120.400 0.007 0.000 2.372 150 D HA 0.380 5.020 4.640 0.000 0.000 0.243 150 D C 1.553 177.860 176.300 0.011 0.000 1.297 150 D CA 0.694 54.700 54.000 0.010 0.000 0.958 150 D CB 0.293 41.102 40.800 0.016 0.000 1.114 150 D HN 0.536 nan 8.370 nan 0.000 0.496 151 A N 0.032 122.860 122.820 0.014 0.000 1.972 151 A HA -0.168 4.152 4.320 0.000 0.000 0.219 151 A C 1.076 178.670 177.584 0.017 0.000 1.169 151 A CA 1.761 53.806 52.037 0.014 0.000 0.635 151 A CB -0.341 18.667 19.000 0.014 0.000 0.810 151 A HN 0.606 nan 8.150 nan 0.000 0.446 152 E N -2.633 117.581 120.200 0.023 0.000 2.712 152 E HA 0.106 4.456 4.350 0.000 0.000 0.221 152 E C 0.340 176.961 176.600 0.035 0.000 0.943 152 E CA 0.435 56.852 56.400 0.030 0.000 1.259 152 E CB -1.051 28.672 29.700 0.038 0.000 1.167 152 E HN 0.144 nan 8.360 nan 0.000 0.569 153 T N 1.005 115.578 114.554 0.031 0.000 3.802 153 T HA 0.010 4.360 4.350 0.000 0.000 0.243 153 T C 1.181 175.888 174.700 0.012 0.000 0.934 153 T CA 0.745 62.865 62.100 0.033 0.000 0.931 153 T CB -0.471 68.416 68.868 0.033 0.000 1.167 153 T HN 0.345 nan 8.240 nan 0.000 0.655 154 S N 0.100 115.802 115.700 0.004 0.000 2.446 154 S HA 0.056 4.526 4.470 0.000 0.000 0.225 154 S C 0.849 175.414 174.600 -0.058 0.000 1.016 154 S CA -0.131 58.057 58.200 -0.021 0.000 0.943 154 S CB -0.033 63.157 63.200 -0.017 0.000 0.786 154 S HN 0.547 nan 8.310 nan 0.000 0.508 155 Q N 0.235 120.004 119.800 -0.052 0.000 2.354 155 Q HA 0.514 4.854 4.340 0.000 0.000 0.244 155 Q C -1.056 174.829 176.000 -0.193 0.000 0.969 155 Q CA -0.337 55.369 55.803 -0.162 0.000 0.885 155 Q CB 1.441 30.161 28.738 -0.030 0.000 1.241 155 Q HN 0.466 nan 8.270 nan 0.000 0.461 156 c N 2.361 120.693 118.600 -0.447 0.000 2.642 156 c HA 0.506 5.076 4.570 0.000 0.000 0.344 156 c C -1.744 172.051 174.090 -0.493 0.000 1.110 156 c CA -0.643 55.530 56.329 -0.260 0.000 1.298 156 c CB 0.157 42.600 42.510 -0.111 0.000 1.827 156 c HN 1.068 nan 8.230 nan 0.000 0.467 157 W N 5.421 126.747 121.300 0.042 0.000 1.639 157 W HA 0.465 5.125 4.660 -0.000 0.000 0.307 157 W C 0.159 176.511 176.519 -0.279 0.000 0.809 157 W CA -0.474 56.804 57.345 -0.112 0.000 2.583 157 W CB 0.240 29.588 29.460 -0.188 0.000 2.213 157 W HN 0.686 nan 8.180 nan 0.000 0.549 158 F N 0.109 120.131 119.950 0.120 0.000 2.876 158 F HA 0.027 4.553 4.527 -0.000 0.000 0.344 158 F C 0.767 176.596 175.800 0.049 0.000 1.029 158 F CA -0.075 57.976 58.000 0.085 0.000 1.154 158 F CB 0.655 39.691 39.000 0.059 0.000 1.040 158 F HN -0.165 nan 8.300 nan 0.000 0.576 159 D N 0.064 120.570 120.400 0.177 0.000 2.229 159 D HA -0.200 4.440 4.640 0.000 0.000 0.162 159 D C -0.066 176.287 176.300 0.089 0.000 1.436 159 D CA 1.268 55.331 54.000 0.104 0.000 1.324 159 D CB -1.074 39.784 40.800 0.097 0.000 1.258 159 D HN 0.137 nan 8.370 nan 0.000 0.477 160 L N 0.983 122.281 121.223 0.125 0.000 2.296 160 L HA 0.318 4.658 4.340 0.000 0.000 0.286 160 L C -1.230 175.662 176.870 0.036 0.000 1.023 160 L CA -1.979 52.896 54.840 0.058 0.000 0.812 160 L CB 1.518 43.596 42.059 0.032 0.000 1.223 160 L HN -0.257 nan 8.230 nan 0.000 0.421 161 P HA -0.313 nan 4.420 nan 0.000 0.230 161 P C 0.774 178.070 177.300 -0.006 0.000 1.153 161 P CA 1.384 64.480 63.100 -0.006 0.000 0.891 161 P CB 0.003 31.693 31.700 -0.017 0.000 0.773 162 c N -4.644 113.945 118.600 -0.018 0.000 4.924 162 c HA -0.120 4.450 4.570 0.000 0.000 0.239 162 c C 0.594 174.659 174.090 -0.041 0.000 1.180 162 c CA -0.205 56.108 56.329 -0.026 0.000 1.530 162 c CB -2.672 39.857 42.510 0.032 0.000 1.701 162 c HN 0.325 nan 8.230 nan 0.000 0.666 163 E N 0.656 120.829 120.200 -0.045 0.000 2.404 163 E HA 0.435 4.785 4.350 0.000 0.000 0.261 163 E C 1.010 177.578 176.600 -0.053 0.000 1.074 163 E CA 1.214 57.590 56.400 -0.040 0.000 0.917 163 E CB 0.375 30.055 29.700 -0.034 0.000 0.965 163 E HN 0.596 nan 8.360 nan 0.000 0.433 164 G N 2.188 110.964 108.800 -0.039 0.000 2.721 164 G HA2 0.059 4.019 3.960 0.000 0.000 0.291 164 G HA3 0.059 4.019 3.960 0.000 0.000 0.291 164 G C 0.523 175.391 174.900 -0.054 0.000 0.451 164 G CA 0.536 45.613 45.100 -0.040 0.000 1.150 164 G HN 0.476 nan 8.290 nan 0.000 0.217 165 G N 1.354 110.114 108.800 -0.067 0.000 2.782 165 G HA2 0.522 4.482 3.960 0.000 0.000 0.201 165 G HA3 0.522 4.482 3.960 0.000 0.000 0.201 165 G C 0.598 175.468 174.900 -0.050 0.000 1.374 165 G CA -0.149 44.905 45.100 -0.076 0.000 1.039 165 G HN 0.979 nan 8.290 nan 0.000 0.576 166 N N -2.470 116.201 118.700 -0.047 0.000 2.081 166 N HA 0.121 4.861 4.740 0.000 0.000 0.230 166 N C 0.473 175.970 175.510 -0.022 0.000 1.351 166 N CA -0.445 52.588 53.050 -0.029 0.000 0.840 166 N CB 0.752 39.226 38.487 -0.023 0.000 1.189 166 N HN 0.363 nan 8.380 nan 0.000 0.503 167 R N 0.000 120.483 120.500 -0.029 0.000 2.786 167 R HA 0.000 4.340 4.340 0.000 0.000 0.208 167 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 167 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 167 R HN 0.000 nan 8.270 nan 0.000 0.535