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 1npk_1_A DATA FIRST_RESID 6 DATA SEQUENCE VNKERTFLAV KPDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPFF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNPLASAP DATA SEQUENCE GSIRGDFGVD VGRNIIHGSD SVESANREIA LWFKPEELLT EVKPNPNLYE 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.067 176.094 -0.045 0.000 1.182 6 V CA 0.000 62.282 62.300 -0.029 0.000 1.235 6 V CB 0.000 31.808 31.823 -0.025 0.000 1.184 7 N N 2.830 121.455 118.700 -0.126 0.000 2.322 7 N HA 0.180 4.924 4.740 0.006 0.000 0.194 7 N C 0.614 176.057 175.510 -0.112 0.000 1.126 7 N CA -0.034 52.882 53.050 -0.223 0.000 0.845 7 N CB 0.310 38.428 38.487 -0.614 0.000 0.976 7 N HN 0.494 nan 8.380 nan 0.000 0.475 8 K N 0.854 121.218 120.400 -0.061 0.000 2.399 8 K HA 0.079 4.403 4.320 0.006 0.000 0.204 8 K C -0.138 176.453 176.600 -0.014 0.000 1.023 8 K CA -0.057 56.211 56.287 -0.031 0.000 1.127 8 K CB 0.574 33.052 32.500 -0.036 0.000 0.856 8 K HN 0.256 nan 8.250 nan 0.000 0.514 9 E N 2.045 122.242 120.200 -0.005 0.000 2.452 9 E HA -0.032 4.322 4.350 0.006 0.000 0.261 9 E C -0.656 175.931 176.600 -0.023 0.000 0.987 9 E CA 0.405 56.801 56.400 -0.008 0.000 0.926 9 E CB 0.563 30.263 29.700 0.000 0.000 0.934 9 E HN 0.068 nan 8.360 nan 0.000 0.452 10 R N 2.215 122.697 120.500 -0.030 0.000 2.740 10 R HA 0.403 4.747 4.340 0.006 0.000 0.282 10 R C -0.702 175.573 176.300 -0.043 0.000 0.969 10 R CA -0.684 55.391 56.100 -0.043 0.000 0.918 10 R CB 2.305 32.585 30.300 -0.033 0.000 1.175 10 R HN 0.408 nan 8.270 nan 0.000 0.464 11 T N 1.195 115.709 114.554 -0.066 0.000 2.916 11 T HA 0.486 4.840 4.350 0.006 0.000 0.292 11 T C -1.621 173.093 174.700 0.022 0.000 1.055 11 T CA -0.560 61.519 62.100 -0.035 0.000 1.009 11 T CB 0.864 69.658 68.868 -0.124 0.000 1.118 11 T HN 0.348 nan 8.240 nan 0.000 0.497 12 F N 4.535 124.456 119.950 -0.049 0.000 2.415 12 F HA 0.725 5.255 4.527 0.005 0.000 0.348 12 F C -1.344 174.433 175.800 -0.037 0.000 1.119 12 F CA -0.978 57.006 58.000 -0.027 0.000 1.069 12 F CB 0.456 39.479 39.000 0.039 0.000 1.124 12 F HN 0.376 nan 8.300 nan 0.000 0.472 13 L N 5.926 126.631 121.223 -0.864 0.000 2.362 13 L HA 0.850 5.194 4.340 0.006 0.000 0.271 13 L C -0.811 175.468 176.870 -0.984 0.000 1.002 13 L CA -1.187 53.218 54.840 -0.724 0.000 0.818 13 L CB 1.949 43.756 42.059 -0.419 0.000 1.298 13 L HN 0.732 nan 8.230 nan 0.000 0.420 14 A N 2.258 124.699 122.820 -0.633 0.000 2.353 14 A HA 0.675 4.998 4.320 0.006 0.000 0.299 14 A C -0.747 176.729 177.584 -0.180 0.000 1.089 14 A CA -0.508 51.223 52.037 -0.510 0.000 0.736 14 A CB 1.476 20.092 19.000 -0.640 0.000 1.195 14 A HN 0.373 nan 8.150 nan 0.000 0.447 15 V N 4.201 124.046 119.914 -0.115 0.000 2.415 15 V HA 0.085 4.208 4.120 0.006 0.000 0.267 15 V C 0.691 176.784 176.094 -0.001 0.000 1.042 15 V CA 0.049 62.338 62.300 -0.020 0.000 1.000 15 V CB -0.080 31.740 31.823 -0.004 0.000 1.015 15 V HN 0.880 nan 8.190 nan 0.000 0.478 16 K N 5.929 126.366 120.400 0.061 0.000 2.132 16 K HA 0.231 4.555 4.320 0.006 0.000 0.240 16 K C -1.562 175.063 176.600 0.041 0.000 1.036 16 K CA -1.401 54.930 56.287 0.073 0.000 0.888 16 K CB 0.288 32.918 32.500 0.217 0.000 1.071 16 K HN 0.250 nan 8.250 nan 0.000 0.502 17 P HA -0.157 nan 4.420 nan 0.000 0.223 17 P C 0.332 177.681 177.300 0.081 0.000 1.151 17 P CA 1.153 64.194 63.100 -0.100 0.000 0.787 17 P CB 0.084 31.576 31.700 -0.347 0.000 0.788 18 D N -0.992 119.583 120.400 0.291 0.000 2.149 18 D HA -0.076 4.568 4.640 0.006 0.000 0.201 18 D C 2.116 178.498 176.300 0.135 0.000 0.972 18 D CA 1.488 55.658 54.000 0.282 0.000 0.835 18 D CB -1.456 39.547 40.800 0.338 0.000 0.966 18 D HN 0.126 nan 8.370 nan 0.000 0.476 19 G N 0.785 109.653 108.800 0.113 0.000 2.421 19 G HA2 -0.099 3.865 3.960 0.006 0.000 0.217 19 G HA3 -0.099 3.865 3.960 0.006 0.000 0.217 19 G C 1.865 176.772 174.900 0.011 0.000 1.143 19 G CA 0.750 45.877 45.100 0.045 0.000 0.784 19 G HN 0.280 nan 8.290 nan 0.000 0.541 20 V N 1.450 121.377 119.914 0.022 0.000 2.379 20 V HA -0.057 4.066 4.120 0.006 0.000 0.245 20 V C 3.271 179.369 176.094 0.006 0.000 1.044 20 V CA 1.853 64.157 62.300 0.005 0.000 1.036 20 V CB -0.677 31.147 31.823 0.002 0.000 0.664 20 V HN 0.430 nan 8.190 nan 0.000 0.453 21 A N 0.070 122.905 122.820 0.025 0.000 1.969 21 A HA -0.164 4.159 4.320 0.006 0.000 0.218 21 A C 2.238 179.832 177.584 0.016 0.000 1.169 21 A CA 1.331 53.384 52.037 0.027 0.000 0.635 21 A CB -0.417 18.615 19.000 0.054 0.000 0.810 21 A HN 0.531 nan 8.150 nan 0.000 0.445 22 R N -1.030 119.476 120.500 0.009 0.000 2.320 22 R HA 0.217 4.560 4.340 0.006 0.000 0.211 22 R C 0.965 177.234 176.300 -0.051 0.000 0.931 22 R CA 0.428 56.520 56.100 -0.014 0.000 1.071 22 R CB -0.161 30.131 30.300 -0.013 0.000 1.025 22 R HN 0.621 nan 8.270 nan 0.000 0.495 23 G N 1.385 110.157 108.800 -0.046 0.000 2.246 23 G HA2 -0.246 3.718 3.960 0.006 0.000 0.273 23 G HA3 -0.246 3.718 3.960 0.006 0.000 0.273 23 G C 0.307 175.143 174.900 -0.106 0.000 1.055 23 G CA -0.115 44.951 45.100 -0.057 0.000 0.851 23 G HN 0.341 nan 8.290 nan 0.000 0.500 24 L N -0.540 120.607 121.223 -0.127 0.000 2.728 24 L HA 0.180 4.523 4.340 0.006 0.000 0.238 24 L C 2.399 179.202 176.870 -0.112 0.000 1.143 24 L CA -0.228 54.487 54.840 -0.208 0.000 0.937 24 L CB 0.431 42.304 42.059 -0.310 0.000 1.225 24 L HN 0.207 nan 8.230 nan 0.000 0.507 25 V N 0.577 120.460 119.914 -0.052 0.000 2.307 25 V HA -0.177 3.947 4.120 0.006 0.000 0.245 25 V C 2.536 178.641 176.094 0.018 0.000 1.045 25 V CA 2.324 64.621 62.300 -0.005 0.000 1.024 25 V CB -0.798 31.028 31.823 0.004 0.000 0.651 25 V HN 0.587 nan 8.190 nan 0.000 0.449 26 G N -0.387 108.415 108.800 0.003 0.000 2.421 26 G HA2 -0.257 3.707 3.960 0.006 0.000 0.217 26 G HA3 -0.257 3.707 3.960 0.006 0.000 0.217 26 G C 1.478 176.392 174.900 0.022 0.000 1.143 26 G CA 0.911 46.025 45.100 0.023 0.000 0.784 26 G HN 0.556 nan 8.290 nan 0.000 0.541 27 E N 0.695 120.883 120.200 -0.021 0.000 2.077 27 E HA -0.080 4.273 4.350 0.006 0.000 0.193 27 E C 2.283 178.894 176.600 0.018 0.000 0.989 27 E CA 0.914 57.302 56.400 -0.019 0.000 0.800 27 E CB -0.352 29.277 29.700 -0.119 0.000 0.746 27 E HN 0.498 nan 8.360 nan 0.000 0.452 28 I N 0.050 120.638 120.570 0.029 0.000 2.233 28 I HA -0.184 3.989 4.170 0.006 0.000 0.243 28 I C 2.284 178.518 176.117 0.195 0.000 1.093 28 I CA 0.861 62.222 61.300 0.103 0.000 1.380 28 I CB -0.193 37.885 38.000 0.131 0.000 1.067 28 I HN 0.149 nan 8.210 nan 0.000 0.413 29 I N 0.846 121.546 120.570 0.216 0.000 2.208 29 I HA -0.311 3.862 4.170 0.006 0.000 0.245 29 I C 2.773 179.028 176.117 0.230 0.000 1.097 29 I CA 1.370 62.863 61.300 0.321 0.000 1.363 29 I CB -0.526 37.630 38.000 0.260 0.000 1.051 29 I HN 0.195 nan 8.210 nan 0.000 0.413 30 A N 0.822 123.711 122.820 0.115 0.000 1.933 30 A HA -0.213 4.111 4.320 0.006 0.000 0.218 30 A C 2.392 179.969 177.584 -0.013 0.000 1.175 30 A CA 1.485 53.558 52.037 0.059 0.000 0.628 30 A CB -0.570 18.451 19.000 0.035 0.000 0.814 30 A HN 0.327 nan 8.150 nan 0.000 0.444 31 R N -2.025 118.422 120.500 -0.088 0.000 2.096 31 R HA -0.155 4.189 4.340 0.006 0.000 0.235 31 R C 1.876 177.939 176.300 -0.394 0.000 1.127 31 R CA 1.819 57.765 56.100 -0.257 0.000 0.968 31 R CB -0.392 29.687 30.300 -0.367 0.000 0.861 31 R HN 0.684 nan 8.270 nan 0.000 0.440 32 Y N 0.480 120.686 120.300 -0.156 0.000 2.314 32 Y HA -0.037 4.517 4.550 0.006 0.000 0.294 32 Y C 2.096 177.877 175.900 -0.198 0.000 1.119 32 Y CA 0.781 58.684 58.100 -0.329 0.000 1.179 32 Y CB -0.044 37.791 38.460 -1.042 0.000 1.025 32 Y HN 0.064 nan 8.280 nan 0.000 0.541 33 E N 0.264 120.518 120.200 0.090 0.000 2.077 33 E HA -0.202 4.152 4.350 0.006 0.000 0.193 33 E C 1.975 178.583 176.600 0.014 0.000 0.989 33 E CA 1.170 57.656 56.400 0.144 0.000 0.800 33 E CB -0.080 29.722 29.700 0.169 0.000 0.746 33 E HN 0.423 nan 8.360 nan 0.000 0.452 34 K N 0.757 121.130 120.400 -0.045 0.000 2.057 34 K HA -0.171 4.153 4.320 0.006 0.000 0.207 34 K C 2.127 178.638 176.600 -0.148 0.000 1.049 34 K CA 1.052 57.289 56.287 -0.083 0.000 0.931 34 K CB -0.053 32.393 32.500 -0.090 0.000 0.714 34 K HN -0.154 nan 8.250 nan 0.000 0.440 35 K N -0.083 120.190 120.400 -0.213 0.000 2.211 35 K HA -0.143 4.180 4.320 0.006 0.000 0.204 35 K C 0.946 177.270 176.600 -0.460 0.000 1.047 35 K CA 1.662 57.738 56.287 -0.351 0.000 0.935 35 K CB -0.113 32.136 32.500 -0.420 0.000 0.728 35 K HN 0.369 nan 8.250 nan 0.000 0.452 36 G N -1.868 106.742 108.800 -0.316 0.000 2.168 36 G HA2 -0.188 3.775 3.960 0.006 0.000 0.197 36 G HA3 -0.188 3.775 3.960 0.006 0.000 0.197 36 G C -0.213 174.618 174.900 -0.116 0.000 0.997 36 G CA -0.138 44.819 45.100 -0.239 0.000 0.658 36 G HN 0.118 nan 8.290 nan 0.000 0.513 37 F N 0.698 120.706 119.950 0.096 0.000 2.429 37 F HA 0.557 5.088 4.527 0.006 0.000 0.348 37 F C 0.959 176.986 175.800 0.377 0.000 1.109 37 F CA -1.062 57.062 58.000 0.207 0.000 1.232 37 F CB 1.438 40.498 39.000 0.099 0.000 1.157 37 F HN -0.043 nan 8.300 nan 0.000 0.564 38 V N 4.903 125.170 119.914 0.588 0.000 2.407 38 V HA 0.184 4.308 4.120 0.006 0.000 0.278 38 V C -0.167 176.033 176.094 0.177 0.000 1.037 38 V CA -0.919 61.594 62.300 0.355 0.000 0.900 38 V CB 1.342 33.293 31.823 0.213 0.000 0.983 38 V HN 0.485 nan 8.190 nan 0.000 0.459 39 L N 5.551 126.741 121.223 -0.055 0.000 2.477 39 L HA 0.187 4.531 4.340 0.006 0.000 0.272 39 L C 0.694 177.388 176.870 -0.294 0.000 1.157 39 L CA 1.039 55.568 54.840 -0.518 0.000 0.889 39 L CB 1.120 42.932 42.059 -0.412 0.000 1.158 39 L HN 0.503 nan 8.230 nan 0.000 0.473 40 V N 3.839 123.537 119.914 -0.360 0.000 3.562 40 V HA 0.511 4.635 4.120 0.006 0.000 0.270 40 V C 0.660 176.570 176.094 -0.308 0.000 1.418 40 V CA 0.592 62.746 62.300 -0.243 0.000 1.033 40 V CB 0.718 32.428 31.823 -0.188 0.000 0.820 40 V HN 0.882 nan 8.190 nan 0.000 0.441 41 G N 0.196 108.737 108.800 -0.432 0.000 2.742 41 G HA2 0.612 4.575 3.960 0.006 0.000 0.296 41 G HA3 0.612 4.575 3.960 0.006 0.000 0.296 41 G C -2.332 172.402 174.900 -0.276 0.000 1.436 41 G CA -0.400 44.405 45.100 -0.490 0.000 0.928 41 G HN 0.065 nan 8.290 nan 0.000 0.520 42 L N 1.085 122.354 121.223 0.077 0.000 2.676 42 L HA 0.782 5.125 4.340 0.006 0.000 0.262 42 L C -1.048 175.963 176.870 0.235 0.000 0.932 42 L CA -0.630 54.302 54.840 0.153 0.000 0.932 42 L CB 1.781 43.837 42.059 -0.005 0.000 1.355 42 L HN 0.881 nan 8.230 nan 0.000 0.421 43 K N 3.288 123.819 120.400 0.218 0.000 2.562 43 K HA 0.476 4.800 4.320 0.006 0.000 0.267 43 K C -1.746 174.888 176.600 0.056 0.000 0.938 43 K CA -0.917 55.432 56.287 0.104 0.000 0.840 43 K CB 1.908 34.447 32.500 0.066 0.000 1.390 43 K HN 0.605 nan 8.250 nan 0.000 0.428 44 Q N 3.071 122.892 119.800 0.035 0.000 2.243 44 Q HA 0.576 4.919 4.340 0.006 0.000 0.252 44 Q C -1.029 174.981 176.000 0.017 0.000 0.909 44 Q CA -0.801 55.017 55.803 0.025 0.000 0.922 44 Q CB 0.886 29.635 28.738 0.017 0.000 1.215 44 Q HN 0.666 nan 8.270 nan 0.000 0.427 45 L N -0.148 121.093 121.223 0.029 0.000 2.540 45 L HA 0.673 5.017 4.340 0.006 0.000 0.256 45 L C -1.374 175.506 176.870 0.016 0.000 1.001 45 L CA -1.299 53.549 54.840 0.014 0.000 0.843 45 L CB 1.711 43.773 42.059 0.005 0.000 1.436 45 L HN 0.284 nan 8.230 nan 0.000 0.410 46 V N 1.741 121.645 119.914 -0.017 0.000 2.334 46 V HA 0.364 4.488 4.120 0.006 0.000 0.267 46 V C -1.958 174.100 176.094 -0.060 0.000 1.040 46 V CA -1.314 60.966 62.300 -0.032 0.000 0.866 46 V CB 0.493 32.292 31.823 -0.040 0.000 1.019 46 V HN 0.668 nan 8.190 nan 0.000 0.468 47 P HA 0.095 nan 4.420 nan 0.000 0.264 47 P C 0.448 177.660 177.300 -0.146 0.000 1.183 47 P CA 0.250 63.252 63.100 -0.163 0.000 0.763 47 P CB 0.232 31.844 31.700 -0.146 0.000 0.807 48 T N -0.579 113.868 114.554 -0.179 0.000 2.816 48 T HA 0.178 4.532 4.350 0.006 0.000 0.282 48 T C 1.230 175.853 174.700 -0.128 0.000 0.993 48 T CA -0.600 61.420 62.100 -0.134 0.000 0.994 48 T CB 0.890 69.681 68.868 -0.129 0.000 1.025 48 T HN 0.320 nan 8.240 nan 0.000 0.529 49 K N 0.159 120.507 120.400 -0.087 0.000 2.063 49 K HA -0.176 4.148 4.320 0.006 0.000 0.208 49 K C 1.613 178.177 176.600 -0.060 0.000 1.048 49 K CA 1.842 58.092 56.287 -0.062 0.000 0.928 49 K CB -0.309 32.167 32.500 -0.039 0.000 0.713 49 K HN 0.615 nan 8.250 nan 0.000 0.442 50 D N 0.946 121.300 120.400 -0.076 0.000 2.092 50 D HA -0.194 4.450 4.640 0.006 0.000 0.193 50 D C 1.932 178.162 176.300 -0.117 0.000 0.994 50 D CA 0.973 54.928 54.000 -0.075 0.000 0.828 50 D CB -0.265 40.484 40.800 -0.086 0.000 0.963 50 D HN 0.162 nan 8.370 nan 0.000 0.450 51 L N 1.144 122.237 121.223 -0.216 0.000 2.046 51 L HA -0.072 4.272 4.340 0.006 0.000 0.208 51 L C 2.188 178.879 176.870 -0.298 0.000 1.077 51 L CA 1.842 56.458 54.840 -0.374 0.000 0.747 51 L CB -0.913 40.772 42.059 -0.625 0.000 0.896 51 L HN -0.031 nan 8.230 nan 0.000 0.432 52 A N -0.632 122.074 122.820 -0.191 0.000 1.883 52 A HA -0.246 4.078 4.320 0.006 0.000 0.217 52 A C 2.163 179.830 177.584 0.138 0.000 1.186 52 A CA 1.994 54.024 52.037 -0.013 0.000 0.624 52 A CB -0.684 18.326 19.000 0.016 0.000 0.822 52 A HN 0.643 nan 8.150 nan 0.000 0.444 53 E N -0.741 119.532 120.200 0.123 0.000 2.152 53 E HA -0.105 4.249 4.350 0.006 0.000 0.192 53 E C 2.207 178.984 176.600 0.295 0.000 0.983 53 E CA 0.982 57.592 56.400 0.350 0.000 0.818 53 E CB -0.150 29.752 29.700 0.337 0.000 0.758 53 E HN 0.583 nan 8.360 nan 0.000 0.467 54 S N 0.143 115.904 115.700 0.101 0.000 2.368 54 S HA -0.202 4.272 4.470 0.006 0.000 0.224 54 S C 1.975 176.590 174.600 0.025 0.000 1.029 54 S CA 1.307 59.523 58.200 0.026 0.000 0.988 54 S CB -0.167 62.995 63.200 -0.063 0.000 0.838 54 S HN 0.367 nan 8.310 nan 0.000 0.462 55 H N -0.411 118.608 119.070 -0.085 0.000 2.321 55 H HA -0.023 4.536 4.556 0.006 0.000 0.300 55 H C 0.619 175.877 175.328 -0.118 0.000 1.087 55 H CA 2.095 58.064 56.048 -0.133 0.000 1.319 55 H CB -0.268 29.370 29.762 -0.206 0.000 1.379 55 H HN 0.500 nan 8.280 nan 0.000 0.501 56 Y N -0.143 120.269 120.300 0.187 0.000 2.583 56 Y HA 0.393 4.948 4.550 0.009 0.000 0.294 56 Y C 1.899 177.958 175.900 0.264 0.000 1.170 56 Y CA 0.201 58.456 58.100 0.258 0.000 1.265 56 Y CB -0.422 38.275 38.460 0.395 0.000 1.119 56 Y HN 0.365 nan 8.280 nan 0.000 0.522 57 A N 0.479 123.411 122.820 0.186 0.000 1.978 57 A HA -0.259 4.065 4.320 0.006 0.000 0.220 57 A C 2.183 179.682 177.584 -0.141 0.000 1.170 57 A CA 1.867 53.903 52.037 -0.002 0.000 0.636 57 A CB -0.450 18.531 19.000 -0.032 0.000 0.810 57 A HN 0.666 nan 8.150 nan 0.000 0.448 58 E N -1.148 118.957 120.200 -0.159 0.000 2.267 58 E HA -0.253 4.100 4.350 0.006 0.000 0.197 58 E C 1.073 177.424 176.600 -0.416 0.000 0.998 58 E CA 1.472 57.702 56.400 -0.284 0.000 0.830 58 E CB -0.471 29.031 29.700 -0.331 0.000 0.751 58 E HN 0.742 nan 8.360 nan 0.000 0.491 59 H N 0.867 119.913 119.070 -0.039 0.000 2.586 59 H HA 0.131 4.691 4.556 0.007 0.000 0.273 59 H C 1.436 176.546 175.328 -0.363 0.000 0.997 59 H CA 0.931 56.883 56.048 -0.160 0.000 1.177 59 H CB 0.442 30.057 29.762 -0.245 0.000 1.471 59 H HN 0.386 nan 8.280 nan 0.000 0.538 60 K N 1.051 121.113 120.400 -0.563 0.000 2.360 60 K HA -0.123 4.201 4.320 0.006 0.000 0.201 60 K C 0.853 177.113 176.600 -0.566 0.000 1.046 60 K CA 1.447 57.027 56.287 -1.177 0.000 0.940 60 K CB 0.194 32.047 32.500 -1.077 0.000 0.748 60 K HN 0.036 nan 8.250 nan 0.000 0.465 61 E N 0.235 120.262 120.200 -0.289 0.000 2.472 61 E HA 0.104 4.457 4.350 0.006 0.000 0.196 61 E C -0.201 176.360 176.600 -0.064 0.000 1.033 61 E CA -0.077 56.236 56.400 -0.145 0.000 0.886 61 E CB 0.415 30.060 29.700 -0.093 0.000 0.944 61 E HN 0.152 nan 8.360 nan 0.000 0.492 62 R N 0.788 121.245 120.500 -0.071 0.000 2.528 62 R HA 0.186 4.530 4.340 0.006 0.000 0.271 62 R C -1.607 174.707 176.300 0.023 0.000 1.056 62 R CA -2.146 53.960 56.100 0.010 0.000 1.117 62 R CB -0.497 29.802 30.300 -0.001 0.000 1.085 62 R HN -0.040 nan 8.270 nan 0.000 0.530 63 P HA -0.085 nan 4.420 nan 0.000 0.222 63 P C 1.042 178.447 177.300 0.175 0.000 1.153 63 P CA 1.061 64.246 63.100 0.141 0.000 0.798 63 P CB -0.032 31.754 31.700 0.142 0.000 0.796 64 F N -2.214 117.777 119.950 0.069 0.000 2.748 64 F HA 0.123 4.651 4.527 0.003 0.000 0.299 64 F C 1.873 177.693 175.800 0.032 0.000 1.154 64 F CA -0.449 57.564 58.000 0.020 0.000 1.446 64 F CB -1.451 37.527 39.000 -0.038 0.000 1.112 64 F HN -0.270 nan 8.300 nan 0.000 0.584 65 F N 2.444 122.103 119.950 -0.485 0.000 2.091 65 F HA -0.053 4.476 4.527 0.004 0.000 0.299 65 F C 2.386 178.112 175.800 -0.123 0.000 1.103 65 F CA 1.786 59.581 58.000 -0.341 0.000 1.228 65 F CB -0.978 37.884 39.000 -0.229 0.000 0.984 65 F HN 0.092 nan 8.300 nan 0.000 0.477 66 G N -0.492 108.240 108.800 -0.114 0.000 2.476 66 G HA2 -0.272 3.692 3.960 0.006 0.000 0.218 66 G HA3 -0.272 3.692 3.960 0.006 0.000 0.218 66 G C 1.959 176.775 174.900 -0.141 0.000 1.164 66 G CA 0.836 45.845 45.100 -0.152 0.000 0.768 66 G HN 0.679 nan 8.290 nan 0.000 0.560 67 G N 0.641 109.412 108.800 -0.049 0.000 2.442 67 G HA2 -0.150 3.814 3.960 0.006 0.000 0.219 67 G HA3 -0.150 3.814 3.960 0.006 0.000 0.219 67 G C 1.810 176.700 174.900 -0.017 0.000 1.141 67 G CA 0.831 45.930 45.100 -0.001 0.000 0.763 67 G HN 0.438 nan 8.290 nan 0.000 0.554 68 L N 0.055 121.186 121.223 -0.153 0.000 2.027 68 L HA -0.063 4.281 4.340 0.006 0.000 0.206 68 L C 3.009 179.786 176.870 -0.155 0.000 1.074 68 L CA 0.514 55.185 54.840 -0.283 0.000 0.745 68 L CB -0.600 40.962 42.059 -0.829 0.000 0.898 68 L HN 0.089 nan 8.230 nan 0.000 0.433 69 V N -0.736 119.013 119.914 -0.274 0.000 2.295 69 V HA -0.274 3.850 4.120 0.006 0.000 0.246 69 V C 2.611 178.675 176.094 -0.050 0.000 1.049 69 V CA 2.019 64.230 62.300 -0.148 0.000 1.024 69 V CB -0.469 31.107 31.823 -0.413 0.000 0.648 69 V HN 0.364 nan 8.190 nan 0.000 0.447 70 S N -0.220 115.450 115.700 -0.050 0.000 2.353 70 S HA -0.205 4.268 4.470 0.006 0.000 0.222 70 S C 1.826 176.460 174.600 0.056 0.000 1.035 70 S CA 1.947 60.152 58.200 0.009 0.000 1.025 70 S CB -0.502 62.718 63.200 0.034 0.000 0.902 70 S HN 0.555 nan 8.310 nan 0.000 0.440 71 F N 1.756 121.705 119.950 -0.002 0.000 2.126 71 F HA -0.003 4.528 4.527 0.006 0.000 0.299 71 F C 1.931 177.772 175.800 0.068 0.000 1.096 71 F CA 0.858 58.876 58.000 0.030 0.000 1.255 71 F CB -0.454 38.565 39.000 0.032 0.000 0.997 71 F HN 0.142 nan 8.300 nan 0.000 0.479 72 I N -0.167 120.320 120.570 -0.138 0.000 2.830 72 I HA -0.180 3.994 4.170 0.006 0.000 0.263 72 I C 1.571 177.615 176.117 -0.123 0.000 1.230 72 I CA 1.574 62.796 61.300 -0.130 0.000 1.480 72 I CB -0.287 37.834 38.000 0.201 0.000 1.095 72 I HN 0.321 nan 8.210 nan 0.000 0.455 73 T N -3.347 111.145 114.554 -0.102 0.000 3.105 73 T HA 0.074 4.428 4.350 0.006 0.000 0.253 73 T C 1.593 176.232 174.700 -0.102 0.000 1.047 73 T CA 0.395 62.443 62.100 -0.088 0.000 0.944 73 T CB -0.225 68.605 68.868 -0.064 0.000 1.016 73 T HN 0.362 nan 8.240 nan 0.000 0.544 74 S N 0.154 115.759 115.700 -0.159 0.000 2.561 74 S HA 0.504 4.978 4.470 0.006 0.000 0.225 74 S C 1.040 175.572 174.600 -0.112 0.000 0.977 74 S CA 0.060 58.189 58.200 -0.117 0.000 0.926 74 S CB -0.147 62.994 63.200 -0.098 0.000 0.769 74 S HN 0.898 nan 8.310 nan 0.000 0.533 75 G N 0.814 109.530 108.800 -0.140 0.000 2.488 75 G HA2 0.514 4.477 3.960 0.006 0.000 0.301 75 G HA3 0.514 4.477 3.960 0.006 0.000 0.301 75 G C -3.537 171.317 174.900 -0.077 0.000 1.339 75 G CA -1.121 43.924 45.100 -0.092 0.000 0.803 75 G HN 0.044 nan 8.290 nan 0.000 0.482 76 P HA 0.415 nan 4.420 nan 0.000 0.269 76 P C -0.624 176.662 177.300 -0.022 0.000 1.209 76 P CA -0.091 62.995 63.100 -0.024 0.000 0.776 76 P CB 1.612 33.304 31.700 -0.013 0.000 0.876 77 V N 2.928 122.847 119.914 0.008 0.000 2.709 77 V HA 0.213 4.337 4.120 0.006 0.000 0.308 77 V C -0.039 176.064 176.094 0.016 0.000 1.062 77 V CA -0.798 61.512 62.300 0.016 0.000 0.901 77 V CB 2.614 34.487 31.823 0.083 0.000 1.003 77 V HN 0.208 nan 8.190 nan 0.000 0.425 78 V N 4.401 124.305 119.914 -0.016 0.000 2.318 78 V HA 0.641 4.764 4.120 0.006 0.000 0.271 78 V C 0.534 176.585 176.094 -0.071 0.000 1.030 78 V CA -0.413 61.879 62.300 -0.013 0.000 0.844 78 V CB 1.289 33.112 31.823 -0.001 0.000 1.015 78 V HN 0.970 nan 8.190 nan 0.000 0.460 79 A N 7.982 130.779 122.820 -0.037 0.000 2.309 79 A HA 0.936 5.260 4.320 0.006 0.000 0.298 79 A C -0.168 177.495 177.584 0.132 0.000 1.165 79 A CA -0.431 51.558 52.037 -0.079 0.000 0.821 79 A CB 0.644 19.682 19.000 0.064 0.000 1.102 79 A HN 0.953 nan 8.150 nan 0.000 0.500 80 M N 1.281 120.844 119.600 -0.061 0.000 2.569 80 M HA 0.749 5.233 4.480 0.006 0.000 0.279 80 M C -1.932 174.248 176.300 -0.200 0.000 1.253 80 M CA -0.800 54.463 55.300 -0.062 0.000 0.867 80 M CB 1.924 34.427 32.600 -0.162 0.000 1.727 80 M HN 0.209 nan 8.290 nan 0.000 0.467 81 V N 2.193 121.886 119.914 -0.370 0.000 2.487 81 V HA 0.602 4.726 4.120 0.006 0.000 0.298 81 V C -1.375 174.480 176.094 -0.398 0.000 1.028 81 V CA -0.272 61.842 62.300 -0.309 0.000 0.860 81 V CB 1.790 33.382 31.823 -0.386 0.000 0.991 81 V HN 0.735 nan 8.190 nan 0.000 0.427 82 F N 2.481 122.300 119.950 -0.218 0.000 2.480 82 F HA 0.575 5.106 4.527 0.006 0.000 0.329 82 F C 0.307 176.004 175.800 -0.172 0.000 1.091 82 F CA -0.484 57.406 58.000 -0.183 0.000 0.972 82 F CB 1.915 40.754 39.000 -0.268 0.000 1.150 82 F HN 0.468 nan 8.300 nan 0.000 0.467 83 E N 1.410 121.702 120.200 0.154 0.000 2.212 83 E HA 0.734 5.087 4.350 0.006 0.000 0.268 83 E C -0.617 176.133 176.600 0.251 0.000 0.902 83 E CA -0.666 55.795 56.400 0.102 0.000 0.779 83 E CB 1.934 31.675 29.700 0.069 0.000 1.172 83 E HN 0.854 nan 8.360 nan 0.000 0.409 84 G N 2.727 111.647 108.800 0.201 0.000 2.325 84 G HA2 0.034 3.998 3.960 0.006 0.000 0.297 84 G HA3 0.034 3.998 3.960 0.006 0.000 0.297 84 G C -1.491 173.601 174.900 0.319 0.000 1.448 84 G CA -1.009 44.363 45.100 0.453 0.000 0.838 84 G HN 0.481 nan 8.290 nan 0.000 0.579 85 K N 0.145 120.798 120.400 0.421 0.000 2.447 85 K HA 0.403 4.727 4.320 0.006 0.000 0.281 85 K C 1.314 178.105 176.600 0.319 0.000 1.031 85 K CA 1.134 57.603 56.287 0.304 0.000 1.019 85 K CB 0.045 32.767 32.500 0.370 0.000 0.918 85 K HN 2.151 nan 8.250 nan 0.000 0.476 86 G N 2.951 111.853 108.800 0.169 0.000 2.203 86 G HA2 -0.278 3.686 3.960 0.006 0.000 0.263 86 G HA3 -0.278 3.686 3.960 0.006 0.000 0.263 86 G C 0.577 175.530 174.900 0.089 0.000 1.012 86 G CA 0.372 45.551 45.100 0.132 0.000 0.749 86 G HN 0.574 nan 8.290 nan 0.000 0.512 87 V N -0.524 119.356 119.914 -0.057 0.000 2.515 87 V HA -0.146 3.978 4.120 0.006 0.000 0.250 87 V C 2.730 178.646 176.094 -0.296 0.000 1.058 87 V CA 2.632 64.645 62.300 -0.478 0.000 1.064 87 V CB -0.050 31.324 31.823 -0.748 0.000 0.675 87 V HN 0.405 nan 8.190 nan 0.000 0.461 88 V N 0.398 120.231 119.914 -0.136 0.000 2.307 88 V HA -0.179 3.945 4.120 0.006 0.000 0.245 88 V C 2.748 178.818 176.094 -0.040 0.000 1.045 88 V CA 2.164 64.414 62.300 -0.084 0.000 1.024 88 V CB -1.102 30.701 31.823 -0.034 0.000 0.651 88 V HN 0.625 nan 8.190 nan 0.000 0.449 89 A N -1.003 121.816 122.820 -0.002 0.000 1.930 89 A HA -0.163 4.161 4.320 0.006 0.000 0.215 89 A C 2.527 180.142 177.584 0.051 0.000 1.176 89 A CA 1.837 53.890 52.037 0.026 0.000 0.632 89 A CB -0.672 18.351 19.000 0.039 0.000 0.819 89 A HN 0.452 nan 8.150 nan 0.000 0.445 90 S N -0.191 115.559 115.700 0.085 0.000 2.368 90 S HA -0.053 4.421 4.470 0.006 0.000 0.225 90 S C 2.152 176.861 174.600 0.181 0.000 1.030 90 S CA 1.583 59.886 58.200 0.172 0.000 0.999 90 S CB -0.420 63.004 63.200 0.373 0.000 0.844 90 S HN 0.774 nan 8.310 nan 0.000 0.459 91 A N 1.558 124.440 122.820 0.103 0.000 1.969 91 A HA -0.001 4.323 4.320 0.006 0.000 0.218 91 A C 2.220 179.878 177.584 0.123 0.000 1.169 91 A CA 1.094 53.232 52.037 0.167 0.000 0.635 91 A CB -0.503 18.421 19.000 -0.126 0.000 0.810 91 A HN 0.601 nan 8.150 nan 0.000 0.445 92 R N -1.160 119.367 120.500 0.045 0.000 2.081 92 R HA -0.106 4.238 4.340 0.006 0.000 0.235 92 R C 2.069 178.400 176.300 0.052 0.000 1.131 92 R CA 1.407 57.527 56.100 0.035 0.000 0.960 92 R CB -0.599 29.712 30.300 0.018 0.000 0.856 92 R HN 0.463 nan 8.270 nan 0.000 0.436 93 L N 0.866 122.124 121.223 0.058 0.000 2.046 93 L HA -0.130 4.214 4.340 0.006 0.000 0.208 93 L C 2.096 178.991 176.870 0.040 0.000 1.077 93 L CA 1.743 56.611 54.840 0.046 0.000 0.747 93 L CB -0.222 41.866 42.059 0.049 0.000 0.896 93 L HN 0.155 nan 8.230 nan 0.000 0.432 94 M N -1.616 118.022 119.600 0.063 0.000 2.319 94 M HA -0.139 4.344 4.480 0.006 0.000 0.265 94 M C 2.094 178.415 176.300 0.034 0.000 1.068 94 M CA 1.384 56.694 55.300 0.017 0.000 1.118 94 M CB -0.191 32.390 32.600 -0.031 0.000 1.395 94 M HN 0.242 nan 8.290 nan 0.000 0.435 95 I N -0.301 120.321 120.570 0.087 0.000 2.286 95 I HA -0.034 4.140 4.170 0.006 0.000 0.245 95 I C 1.349 177.496 176.117 0.051 0.000 1.104 95 I CA 0.935 62.285 61.300 0.085 0.000 1.397 95 I CB -0.388 37.662 38.000 0.083 0.000 1.072 95 I HN 0.476 nan 8.210 nan 0.000 0.417 96 G N 0.164 108.985 108.800 0.035 0.000 2.447 96 G HA2 -0.085 3.878 3.960 0.006 0.000 0.220 96 G HA3 -0.085 3.878 3.960 0.006 0.000 0.220 96 G C -0.540 174.376 174.900 0.026 0.000 1.261 96 G CA -0.401 44.712 45.100 0.022 0.000 1.000 96 G HN 0.382 nan 8.290 nan 0.000 0.515 97 V N -3.117 116.809 119.914 0.020 0.000 3.211 97 V HA 0.839 4.962 4.120 0.006 0.000 0.319 97 V C 1.687 177.797 176.094 0.027 0.000 1.096 97 V CA 0.926 63.239 62.300 0.023 0.000 1.029 97 V CB 0.809 32.640 31.823 0.014 0.000 1.137 97 V HN 1.375 nan 8.190 nan 0.000 0.453 98 T N 0.822 115.393 114.554 0.027 0.000 2.665 98 T HA -0.208 4.146 4.350 0.006 0.000 0.268 98 T C 0.978 175.686 174.700 0.013 0.000 1.035 98 T CA 2.373 64.489 62.100 0.028 0.000 1.151 98 T CB -0.609 68.269 68.868 0.016 0.000 0.862 98 T HN 0.862 nan 8.240 nan 0.000 0.438 99 N N 1.834 120.534 118.700 -0.001 0.000 2.401 99 N HA 0.070 4.814 4.740 0.006 0.000 0.255 99 N C -2.237 173.273 175.510 -0.001 0.000 1.110 99 N CA -1.783 51.262 53.050 -0.009 0.000 0.949 99 N CB 1.509 39.985 38.487 -0.018 0.000 1.110 99 N HN -0.021 nan 8.380 nan 0.000 0.490 100 P HA -0.139 nan 4.420 nan 0.000 0.218 100 P C 1.111 178.408 177.300 -0.005 0.000 1.148 100 P CA 0.954 64.059 63.100 0.009 0.000 0.822 100 P CB 0.274 31.986 31.700 0.021 0.000 0.784 101 L N -1.542 119.675 121.223 -0.010 0.000 2.275 101 L HA -0.087 4.257 4.340 0.006 0.000 0.215 101 L C 2.111 178.970 176.870 -0.018 0.000 1.119 101 L CA 1.311 56.142 54.840 -0.015 0.000 0.790 101 L CB -0.746 41.303 42.059 -0.016 0.000 0.919 101 L HN -0.015 nan 8.230 nan 0.000 0.443 102 A N -1.502 121.309 122.820 -0.015 0.000 2.267 102 A HA 0.144 4.467 4.320 0.006 0.000 0.213 102 A C 1.106 178.681 177.584 -0.014 0.000 1.192 102 A CA -0.085 51.943 52.037 -0.014 0.000 0.851 102 A CB 0.078 19.071 19.000 -0.011 0.000 0.881 102 A HN 0.216 nan 8.150 nan 0.000 0.494 103 S N 1.105 116.796 115.700 -0.015 0.000 2.548 103 S HA 0.505 4.979 4.470 0.006 0.000 0.277 103 S C 0.572 175.154 174.600 -0.030 0.000 1.315 103 S CA -0.106 58.084 58.200 -0.016 0.000 1.050 103 S CB 1.013 64.207 63.200 -0.010 0.000 0.918 103 S HN 0.664 nan 8.310 nan 0.000 0.497 104 A N 5.187 127.989 122.820 -0.031 0.000 2.498 104 A HA 0.397 4.721 4.320 0.006 0.000 0.239 104 A C -2.301 175.246 177.584 -0.062 0.000 1.068 104 A CA -1.168 50.845 52.037 -0.041 0.000 0.766 104 A CB -0.647 18.333 19.000 -0.034 0.000 1.003 104 A HN 0.497 nan 8.150 nan 0.000 0.497 105 P HA 0.195 nan 4.420 nan 0.000 0.264 105 P C 1.129 178.371 177.300 -0.097 0.000 1.179 105 P CA 1.717 64.758 63.100 -0.098 0.000 0.763 105 P CB 0.484 32.134 31.700 -0.084 0.000 0.806 106 G N 1.194 109.917 108.800 -0.128 0.000 2.313 106 G HA2 -0.220 3.744 3.960 0.006 0.000 0.215 106 G HA3 -0.220 3.744 3.960 0.006 0.000 0.215 106 G C 0.336 175.172 174.900 -0.108 0.000 1.023 106 G CA 0.237 45.271 45.100 -0.110 0.000 0.626 106 G HN 0.872 nan 8.290 nan 0.000 0.503 107 S N 0.317 115.960 115.700 -0.095 0.000 2.652 107 S HA 0.729 5.203 4.470 0.006 0.000 0.270 107 S C 1.527 176.090 174.600 -0.062 0.000 1.243 107 S CA -0.117 58.045 58.200 -0.063 0.000 0.999 107 S CB 1.745 64.925 63.200 -0.033 0.000 0.973 107 S HN 0.381 nan 8.310 nan 0.000 0.544 108 I N 0.945 121.524 120.570 0.015 0.000 2.179 108 I HA -0.159 4.014 4.170 0.006 0.000 0.242 108 I C 2.860 179.055 176.117 0.131 0.000 1.088 108 I CA 1.283 62.663 61.300 0.133 0.000 1.357 108 I CB -0.282 37.826 38.000 0.180 0.000 1.051 108 I HN 0.682 nan 8.210 nan 0.000 0.409 109 R N 0.521 121.070 120.500 0.083 0.000 2.148 109 R HA -0.037 4.307 4.340 0.006 0.000 0.223 109 R C 2.330 178.633 176.300 0.005 0.000 1.088 109 R CA 1.171 57.313 56.100 0.070 0.000 0.985 109 R CB -0.562 29.775 30.300 0.062 0.000 0.880 109 R HN 0.441 nan 8.270 nan 0.000 0.451 110 G N 1.057 109.832 108.800 -0.043 0.000 2.422 110 G HA2 -0.209 3.755 3.960 0.006 0.000 0.218 110 G HA3 -0.209 3.755 3.960 0.006 0.000 0.218 110 G C 0.832 175.634 174.900 -0.164 0.000 1.140 110 G CA 0.629 45.679 45.100 -0.083 0.000 0.775 110 G HN 0.189 nan 8.290 nan 0.000 0.545 111 D N -0.553 119.665 120.400 -0.304 0.000 2.271 111 D HA 0.098 4.742 4.640 0.006 0.000 0.206 111 D C 1.259 177.170 176.300 -0.649 0.000 0.967 111 D CA 0.472 54.104 54.000 -0.613 0.000 0.867 111 D CB 0.091 40.250 40.800 -1.068 0.000 0.960 111 D HN 0.367 nan 8.370 nan 0.000 0.509 112 F N -0.325 119.626 119.950 0.001 0.000 2.831 112 F HA 0.364 4.895 4.527 0.005 0.000 0.334 112 F C 1.261 177.067 175.800 0.010 0.000 1.071 112 F CA -0.404 57.600 58.000 0.007 0.000 1.172 112 F CB 0.610 39.618 39.000 0.014 0.000 1.054 112 F HN -0.228 nan 8.300 nan 0.000 0.572 113 G N -0.407 108.473 108.800 0.133 0.000 2.473 113 G HA2 0.539 4.503 3.960 0.006 0.000 0.321 113 G HA3 0.539 4.503 3.960 0.006 0.000 0.321 113 G C -0.239 174.687 174.900 0.043 0.000 1.200 113 G CA -0.279 44.878 45.100 0.095 0.000 0.963 113 G HN -0.134 nan 8.290 nan 0.000 0.483 114 V N -0.278 119.653 119.914 0.028 0.000 3.332 114 V HA 0.223 4.347 4.120 0.006 0.000 0.263 114 V C -0.531 175.558 176.094 -0.008 0.000 1.562 114 V CA 0.426 62.730 62.300 0.007 0.000 1.040 114 V CB 1.185 33.013 31.823 0.008 0.000 0.857 114 V HN 0.644 nan 8.190 nan 0.000 0.428 115 D N -1.020 119.372 120.400 -0.013 0.000 2.787 115 D HA 0.379 5.023 4.640 0.006 0.000 0.246 115 D C 0.871 177.147 176.300 -0.041 0.000 1.150 115 D CA -0.167 53.812 54.000 -0.036 0.000 0.864 115 D CB 2.559 43.326 40.800 -0.055 0.000 1.481 115 D HN -0.172 nan 8.370 nan 0.000 0.509 116 V N 3.256 123.141 119.914 -0.049 0.000 2.317 116 V HA -0.166 3.957 4.120 0.006 0.000 0.251 116 V C 2.217 178.275 176.094 -0.060 0.000 1.065 116 V CA 2.513 64.783 62.300 -0.049 0.000 1.049 116 V CB -0.537 31.241 31.823 -0.075 0.000 0.651 116 V HN 0.764 nan 8.190 nan 0.000 0.450 117 G N -0.580 108.156 108.800 -0.107 0.000 2.650 117 G HA2 -0.083 3.880 3.960 0.006 0.000 0.214 117 G HA3 -0.083 3.880 3.960 0.006 0.000 0.214 117 G C 0.981 175.719 174.900 -0.270 0.000 1.136 117 G CA -0.054 44.944 45.100 -0.170 0.000 0.789 117 G HN 0.375 nan 8.290 nan 0.000 0.536 118 R N 1.111 121.505 120.500 -0.175 0.000 2.748 118 R HA 0.141 4.485 4.340 0.006 0.000 0.283 118 R C -0.256 176.047 176.300 0.005 0.000 1.507 118 R CA -0.356 55.660 56.100 -0.140 0.000 1.666 118 R CB 0.205 30.418 30.300 -0.144 0.000 1.237 118 R HN 0.387 nan 8.270 nan 0.000 0.633 119 N N 0.998 119.734 118.700 0.060 0.000 2.321 119 N HA 0.113 4.857 4.740 0.006 0.000 0.242 119 N C 0.850 176.441 175.510 0.136 0.000 1.141 119 N CA -0.442 52.663 53.050 0.091 0.000 0.864 119 N CB -0.065 38.468 38.487 0.077 0.000 1.100 119 N HN 0.485 nan 8.380 nan 0.000 0.510 120 I N -1.936 118.731 120.570 0.163 0.000 4.452 120 I HA -0.337 3.837 4.170 0.006 0.000 0.059 120 I C -0.033 176.174 176.117 0.150 0.000 0.601 120 I CA 1.394 62.785 61.300 0.152 0.000 1.039 120 I CB -0.803 37.278 38.000 0.136 0.000 0.930 120 I HN 0.337 nan 8.210 nan 0.000 0.165 121 I N -0.401 120.259 120.570 0.151 0.000 2.802 121 I HA 0.467 4.641 4.170 0.006 0.000 0.298 121 I C -0.695 175.514 176.117 0.152 0.000 1.176 121 I CA -0.612 60.761 61.300 0.121 0.000 1.025 121 I CB 1.972 40.030 38.000 0.097 0.000 1.243 121 I HN 0.220 nan 8.210 nan 0.000 0.424 122 H N 5.075 124.169 119.070 0.040 0.000 2.469 122 H HA 0.799 5.358 4.556 0.006 0.000 0.342 122 H C -0.738 174.577 175.328 -0.021 0.000 1.115 122 H CA -0.264 55.833 56.048 0.081 0.000 1.204 122 H CB 1.873 31.727 29.762 0.153 0.000 1.492 122 H HN 0.696 nan 8.280 nan 0.000 0.499 123 G N 2.585 110.950 108.800 -0.724 0.000 2.591 123 G HA2 0.369 4.332 3.960 0.006 0.000 0.306 123 G HA3 0.369 4.332 3.960 0.006 0.000 0.306 123 G C -0.973 173.592 174.900 -0.558 0.000 1.334 123 G CA -0.862 43.916 45.100 -0.536 0.000 0.981 123 G HN 0.711 nan 8.290 nan 0.000 0.491 124 S N 0.396 115.988 115.700 -0.181 0.000 2.558 124 S HA 0.058 4.532 4.470 0.006 0.000 0.291 124 S C 1.018 175.616 174.600 -0.003 0.000 1.306 124 S CA 0.500 58.728 58.200 0.046 0.000 1.056 124 S CB 1.000 64.283 63.200 0.137 0.000 0.836 124 S HN 0.807 nan 8.310 nan 0.000 0.504 125 D N -0.162 120.269 120.400 0.052 0.000 2.339 125 D HA 0.103 4.747 4.640 0.006 0.000 0.217 125 D C 0.416 176.740 176.300 0.040 0.000 1.050 125 D CA -0.010 54.015 54.000 0.042 0.000 0.856 125 D CB 0.005 40.849 40.800 0.074 0.000 0.922 125 D HN 0.400 nan 8.370 nan 0.000 0.518 126 S N -2.160 113.565 115.700 0.042 0.000 2.578 126 S HA 0.254 4.728 4.470 0.006 0.000 0.272 126 S C 0.471 175.091 174.600 0.033 0.000 1.145 126 S CA -0.565 57.656 58.200 0.034 0.000 0.835 126 S CB 1.217 64.438 63.200 0.036 0.000 1.104 126 S HN -0.196 nan 8.310 nan 0.000 0.458 127 V N 1.457 121.386 119.914 0.024 0.000 2.469 127 V HA -0.143 3.981 4.120 0.006 0.000 0.251 127 V C 2.381 178.491 176.094 0.028 0.000 1.064 127 V CA 2.584 64.896 62.300 0.021 0.000 1.066 127 V CB -1.076 30.755 31.823 0.014 0.000 0.667 127 V HN 0.905 nan 8.190 nan 0.000 0.461 128 E N 0.316 120.533 120.200 0.027 0.000 2.112 128 E HA -0.098 4.256 4.350 0.006 0.000 0.190 128 E C 2.407 179.026 176.600 0.032 0.000 0.979 128 E CA 1.266 57.680 56.400 0.024 0.000 0.814 128 E CB -0.394 29.317 29.700 0.018 0.000 0.762 128 E HN 0.744 nan 8.360 nan 0.000 0.460 129 S N 0.434 116.160 115.700 0.043 0.000 2.423 129 S HA -0.016 4.458 4.470 0.006 0.000 0.231 129 S C 2.187 176.842 174.600 0.092 0.000 1.014 129 S CA 0.746 58.981 58.200 0.060 0.000 0.965 129 S CB -0.234 63.011 63.200 0.075 0.000 0.785 129 S HN 0.247 nan 8.310 nan 0.000 0.495 130 A N 3.189 126.064 122.820 0.092 0.000 1.877 130 A HA -0.114 4.210 4.320 0.006 0.000 0.216 130 A C 2.192 179.830 177.584 0.089 0.000 1.186 130 A CA 1.663 53.770 52.037 0.117 0.000 0.620 130 A CB -0.890 18.156 19.000 0.077 0.000 0.822 130 A HN 0.540 nan 8.150 nan 0.000 0.443 131 N N -0.556 118.177 118.700 0.054 0.000 2.166 131 N HA -0.147 4.597 4.740 0.006 0.000 0.186 131 N C 1.862 177.392 175.510 0.034 0.000 1.019 131 N CA 1.383 54.456 53.050 0.038 0.000 0.856 131 N CB -0.458 38.044 38.487 0.024 0.000 0.993 131 N HN 0.613 nan 8.380 nan 0.000 0.426 132 R N 1.308 121.826 120.500 0.030 0.000 2.075 132 R HA -0.056 4.287 4.340 0.006 0.000 0.232 132 R C 1.650 177.962 176.300 0.020 0.000 1.126 132 R CA 1.310 57.421 56.100 0.018 0.000 0.963 132 R CB 0.055 30.360 30.300 0.008 0.000 0.858 132 R HN 0.290 nan 8.270 nan 0.000 0.435 133 E N 0.197 120.413 120.200 0.026 0.000 2.106 133 E HA -0.161 4.193 4.350 0.006 0.000 0.192 133 E C 2.044 178.562 176.600 -0.136 0.000 0.984 133 E CA 1.325 57.702 56.400 -0.037 0.000 0.806 133 E CB -0.050 29.632 29.700 -0.029 0.000 0.750 133 E HN 0.398 nan 8.360 nan 0.000 0.458 134 I N 1.099 121.661 120.570 -0.012 0.000 2.179 134 I HA -0.267 3.907 4.170 0.006 0.000 0.242 134 I C 2.488 178.694 176.117 0.148 0.000 1.088 134 I CA 1.028 62.391 61.300 0.105 0.000 1.357 134 I CB -0.306 37.753 38.000 0.099 0.000 1.051 134 I HN 0.093 nan 8.210 nan 0.000 0.409 135 A N 0.379 123.246 122.820 0.078 0.000 2.067 135 A HA -0.104 4.219 4.320 0.006 0.000 0.219 135 A C 2.332 179.940 177.584 0.040 0.000 1.158 135 A CA 1.033 53.108 52.037 0.063 0.000 0.661 135 A CB -0.536 18.482 19.000 0.030 0.000 0.801 135 A HN 0.387 nan 8.150 nan 0.000 0.452 136 L N -2.388 118.848 121.223 0.022 0.000 2.023 136 L HA -0.147 4.197 4.340 0.006 0.000 0.205 136 L C 2.404 179.208 176.870 -0.111 0.000 1.073 136 L CA 1.427 56.228 54.840 -0.065 0.000 0.745 136 L CB -0.243 41.770 42.059 -0.077 0.000 0.900 136 L HN 0.650 nan 8.230 nan 0.000 0.435 137 W N -1.463 119.692 121.300 -0.242 0.000 2.737 137 W HA 0.054 4.717 4.660 0.005 0.000 0.262 137 W C 0.269 176.547 176.519 -0.401 0.000 1.282 137 W CA -0.231 56.911 57.345 -0.339 0.000 1.386 137 W CB 0.109 29.285 29.460 -0.472 0.000 1.099 137 W HN -0.137 nan 8.180 nan 0.000 0.621 138 F N 0.904 120.929 119.950 0.124 0.000 2.532 138 F HA 0.343 4.874 4.527 0.006 0.000 0.321 138 F C 0.579 176.399 175.800 0.033 0.000 1.089 138 F CA -1.545 56.507 58.000 0.086 0.000 0.926 138 F CB 1.102 40.156 39.000 0.090 0.000 1.168 138 F HN -0.529 nan 8.300 nan 0.000 0.459 139 K N 3.560 124.074 120.400 0.190 0.000 2.295 139 K HA 0.136 4.460 4.320 0.006 0.000 0.270 139 K C -1.893 174.792 176.600 0.142 0.000 1.011 139 K CA -1.279 55.083 56.287 0.126 0.000 0.953 139 K CB 0.492 33.037 32.500 0.075 0.000 0.956 139 K HN 0.251 nan 8.250 nan 0.000 0.477 140 P HA -0.195 nan 4.420 nan 0.000 0.217 140 P C 0.223 177.550 177.300 0.045 0.000 1.148 140 P CA 1.399 64.531 63.100 0.053 0.000 0.828 140 P CB 0.223 31.942 31.700 0.032 0.000 0.783 141 E N -0.337 119.893 120.200 0.051 0.000 2.274 141 E HA -0.134 4.219 4.350 0.006 0.000 0.194 141 E C 1.447 178.081 176.600 0.056 0.000 0.996 141 E CA 0.762 57.187 56.400 0.042 0.000 0.840 141 E CB -0.624 29.098 29.700 0.036 0.000 0.772 141 E HN 0.455 nan 8.360 nan 0.000 0.491 142 E N 0.254 120.515 120.200 0.102 0.000 2.502 142 E HA 0.062 4.416 4.350 0.006 0.000 0.194 142 E C -0.216 176.416 176.600 0.053 0.000 1.062 142 E CA 0.092 56.581 56.400 0.148 0.000 0.867 142 E CB 0.174 30.082 29.700 0.347 0.000 0.888 142 E HN 0.219 nan 8.360 nan 0.000 0.510 143 L N 1.425 122.642 121.223 -0.009 0.000 2.346 143 L HA 0.357 4.701 4.340 0.006 0.000 0.276 143 L C -0.147 176.685 176.870 -0.063 0.000 1.006 143 L CA -0.836 53.943 54.840 -0.100 0.000 0.817 143 L CB 1.744 43.728 42.059 -0.123 0.000 1.272 143 L HN -0.059 nan 8.230 nan 0.000 0.421 144 L N 2.232 123.407 121.223 -0.079 0.000 2.490 144 L HA 0.069 4.413 4.340 0.006 0.000 0.274 144 L C 1.065 177.911 176.870 -0.040 0.000 1.201 144 L CA 0.237 55.047 54.840 -0.049 0.000 0.869 144 L CB 0.790 42.819 42.059 -0.051 0.000 1.123 144 L HN 0.783 nan 8.230 nan 0.000 0.484 145 T N 0.340 114.880 114.554 -0.024 0.000 3.021 145 T HA -0.001 4.353 4.350 0.006 0.000 0.245 145 T C 0.160 174.851 174.700 -0.015 0.000 1.028 145 T CA 0.342 62.431 62.100 -0.018 0.000 1.139 145 T CB 0.061 68.922 68.868 -0.011 0.000 0.884 145 T HN 0.648 nan 8.240 nan 0.000 0.457 146 E N 1.548 121.742 120.200 -0.011 0.000 2.109 146 E HA 0.582 4.936 4.350 0.006 0.000 0.278 146 E C -1.245 175.353 176.600 -0.002 0.000 0.954 146 E CA -0.631 55.766 56.400 -0.006 0.000 0.779 146 E CB 1.448 31.147 29.700 -0.002 0.000 1.093 146 E HN -0.058 nan 8.360 nan 0.000 0.401 147 V N 4.130 124.045 119.914 0.002 0.000 2.459 147 V HA 0.327 4.450 4.120 0.006 0.000 0.295 147 V C -0.569 175.543 176.094 0.029 0.000 1.029 147 V CA -0.916 61.394 62.300 0.015 0.000 0.874 147 V CB 1.710 33.545 31.823 0.020 0.000 0.985 147 V HN 0.595 nan 8.190 nan 0.000 0.438 148 K N 6.569 126.993 120.400 0.040 0.000 2.367 148 K HA 0.492 4.815 4.320 0.006 0.000 0.263 148 K C -2.415 174.235 176.600 0.084 0.000 1.000 148 K CA -1.422 54.897 56.287 0.054 0.000 0.891 148 K CB 1.977 34.502 32.500 0.041 0.000 1.117 148 K HN 0.491 nan 8.250 nan 0.000 0.443 149 P HA 0.089 nan 4.420 nan 0.000 0.276 149 P C -0.184 177.186 177.300 0.116 0.000 1.261 149 P CA -0.628 62.568 63.100 0.160 0.000 0.800 149 P CB 0.608 32.487 31.700 0.299 0.000 1.066 150 N N 1.838 120.587 118.700 0.082 0.000 2.356 150 N HA -0.050 4.694 4.740 0.006 0.000 0.252 150 N C -1.297 174.246 175.510 0.054 0.000 1.241 150 N CA -0.702 52.374 53.050 0.044 0.000 0.861 150 N CB 0.429 38.919 38.487 0.005 0.000 1.075 150 N HN 0.244 nan 8.380 nan 0.000 0.461 151 P HA 0.006 nan 4.420 nan 0.000 0.241 151 P C 0.005 177.324 177.300 0.033 0.000 1.191 151 P CA 0.692 63.826 63.100 0.056 0.000 0.771 151 P CB 0.383 32.106 31.700 0.040 0.000 0.929 152 N N -0.505 118.194 118.700 -0.003 0.000 2.280 152 N HA 0.137 4.880 4.740 0.006 0.000 0.192 152 N C 1.557 177.017 175.510 -0.083 0.000 1.109 152 N CA 0.148 53.180 53.050 -0.031 0.000 0.855 152 N CB 0.267 38.734 38.487 -0.033 0.000 0.974 152 N HN 0.259 nan 8.380 nan 0.000 0.482 153 L N -0.619 120.528 121.223 -0.127 0.000 2.202 153 L HA 0.104 4.448 4.340 0.006 0.000 0.205 153 L C -0.196 176.394 176.870 -0.467 0.000 1.083 153 L CA 0.771 55.404 54.840 -0.344 0.000 0.790 153 L CB 0.076 41.839 42.059 -0.495 0.000 0.942 153 L HN 0.009 nan 8.230 nan 0.000 0.452 154 Y N -0.182 120.117 120.300 -0.002 0.000 2.409 154 Y HA 0.313 4.866 4.550 0.006 0.000 0.343 154 Y C 0.301 176.204 175.900 0.005 0.000 0.973 154 Y CA -1.456 56.647 58.100 0.006 0.000 1.064 154 Y CB 1.391 39.861 38.460 0.017 0.000 1.207 154 Y HN -0.042 nan 8.280 nan 0.000 0.452 155 E N 0.000 120.305 120.200 0.174 0.000 2.725 155 E HA 0.000 4.354 4.350 0.006 0.000 0.291 155 E CA 0.000 56.460 56.400 0.100 0.000 0.976 155 E CB 0.000 29.741 29.700 0.068 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440