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 3dtn_1_A DATA FIRST_RESID 1 DATA SEQUENCE LSEIKRKFDA VSGKYDEQRR KFIPCFDDFY GVSVSIASVD TENPDILDLG DATA SEQUENCE AGTGLLSAFL MEKYPEATFT LVDMSEKMLE IAKNRFRGNL KVKYIEADYS DATA SEQUENCE KYDFEEKYDM VVSALSIHHL EDEDKKELYK RSYSILKESG IFINADLVHG DATA SEQUENCE ETAFIENLNK TIWRQYVENS GLTEEEIAAG YXXXXLDKDI EMNQQLNWLK DATA SEQUENCE EAGFRDVSCI YKYYQFAVMF GRKT 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.887 176.870 0.028 0.000 1.165 1 L CA 0.000 54.855 54.840 0.025 0.000 0.813 1 L CB 0.000 42.070 42.059 0.018 0.000 0.961 2 S N 0.973 116.688 115.700 0.026 0.000 2.573 2 S HA 0.065 4.551 4.470 0.026 0.000 0.277 2 S C 0.780 175.395 174.600 0.025 0.000 1.346 2 S CA -0.298 57.918 58.200 0.027 0.000 1.034 2 S CB 0.869 64.084 63.200 0.025 0.000 0.879 2 S HN 0.792 nan 8.310 nan 0.000 0.528 3 E N 0.281 120.496 120.200 0.025 0.000 2.569 3 E HA 0.270 4.635 4.350 0.026 0.000 0.205 3 E C 0.060 176.675 176.600 0.024 0.000 1.006 3 E CA -0.299 56.114 56.400 0.021 0.000 0.985 3 E CB -0.308 29.401 29.700 0.015 0.000 1.060 3 E HN 0.719 nan 8.360 nan 0.000 0.460 4 I N -2.293 118.296 120.570 0.032 0.000 3.002 4 I HA 0.484 4.670 4.170 0.026 0.000 0.310 4 I C -0.620 175.523 176.117 0.044 0.000 1.087 4 I CA -1.794 59.529 61.300 0.039 0.000 1.017 4 I CB 1.879 39.908 38.000 0.048 0.000 1.226 4 I HN -0.196 nan 8.210 nan 0.000 0.443 5 K N 4.227 124.656 120.400 0.047 0.000 2.315 5 K HA 0.242 4.577 4.320 0.026 0.000 0.281 5 K C -0.863 175.777 176.600 0.067 0.000 1.086 5 K CA 0.248 56.566 56.287 0.052 0.000 1.042 5 K CB 0.298 32.827 32.500 0.050 0.000 0.949 5 K HN 0.629 nan 8.250 nan 0.000 0.450 6 R N 2.452 122.993 120.500 0.069 0.000 2.732 6 R HA 0.419 4.774 4.340 0.026 0.000 0.278 6 R C -0.411 175.942 176.300 0.088 0.000 0.976 6 R CA -0.922 55.229 56.100 0.085 0.000 0.963 6 R CB 1.312 31.657 30.300 0.074 0.000 1.150 6 R HN 0.562 nan 8.270 nan 0.000 0.478 7 K N 2.541 122.994 120.400 0.088 0.000 2.234 7 K HA 0.205 4.541 4.320 0.026 0.000 0.277 7 K C -0.434 176.225 176.600 0.099 0.000 1.038 7 K CA -0.616 55.725 56.287 0.090 0.000 0.888 7 K CB 0.438 32.977 32.500 0.066 0.000 1.091 7 K HN 0.517 nan 8.250 nan 0.000 0.467 8 F N 2.028 121.971 119.950 -0.011 0.000 2.628 8 F HA 0.273 4.813 4.527 0.022 0.000 0.362 8 F C 0.327 176.108 175.800 -0.032 0.000 1.148 8 F CA 0.793 58.779 58.000 -0.023 0.000 1.352 8 F CB 0.753 39.743 39.000 -0.017 0.000 1.081 8 F HN 0.733 nan 8.300 nan 0.000 0.605 9 D N 4.211 124.059 120.400 -0.919 0.000 2.470 9 D HA 0.453 5.108 4.640 0.026 0.000 0.233 9 D C 0.197 175.949 176.300 -0.913 0.000 1.372 9 D CA 0.124 53.675 54.000 -0.748 0.000 0.994 9 D CB 1.270 41.841 40.800 -0.382 0.000 1.377 9 D HN 0.647 nan 8.370 nan 0.000 0.586 10 A N 2.428 124.717 122.820 -0.885 0.000 1.883 10 A HA -0.129 4.206 4.320 0.026 0.000 0.217 10 A C 2.030 179.477 177.584 -0.229 0.000 1.186 10 A CA 1.816 53.549 52.037 -0.506 0.000 0.624 10 A CB -0.646 18.239 19.000 -0.191 0.000 0.822 10 A HN 0.487 nan 8.150 nan 0.000 0.444 11 V N 1.012 120.830 119.914 -0.161 0.000 2.287 11 V HA -0.262 3.873 4.120 0.026 0.000 0.248 11 V C 2.985 179.118 176.094 0.065 0.000 1.053 11 V CA 2.498 64.789 62.300 -0.015 0.000 1.027 11 V CB -1.065 30.765 31.823 0.012 0.000 0.646 11 V HN 0.821 nan 8.190 nan 0.000 0.447 12 S N 0.680 116.340 115.700 -0.067 0.000 2.423 12 S HA -0.054 4.431 4.470 0.026 0.000 0.231 12 S C 2.050 176.637 174.600 -0.022 0.000 1.014 12 S CA 1.175 59.340 58.200 -0.058 0.000 0.965 12 S CB -0.674 62.398 63.200 -0.213 0.000 0.785 12 S HN 0.549 nan 8.310 nan 0.000 0.495 13 G N 2.164 110.916 108.800 -0.080 0.000 2.402 13 G HA2 -0.108 3.867 3.960 0.026 0.000 0.216 13 G HA3 -0.108 3.867 3.960 0.026 0.000 0.216 13 G C 1.612 176.519 174.900 0.011 0.000 1.162 13 G CA 0.512 45.590 45.100 -0.036 0.000 0.777 13 G HN 0.445 nan 8.290 nan 0.000 0.539 14 K N -0.241 120.166 120.400 0.010 0.000 2.057 14 K HA -0.029 4.306 4.320 0.026 0.000 0.206 14 K C 2.147 178.732 176.600 -0.024 0.000 1.050 14 K CA 0.741 57.013 56.287 -0.025 0.000 0.935 14 K CB -0.425 32.030 32.500 -0.076 0.000 0.715 14 K HN 0.434 nan 8.250 nan 0.000 0.439 15 Y N 2.240 122.536 120.300 -0.005 0.000 2.207 15 Y HA -0.218 4.346 4.550 0.023 0.000 0.287 15 Y C 2.089 178.024 175.900 0.058 0.000 1.156 15 Y CA 1.355 59.475 58.100 0.034 0.000 1.182 15 Y CB -0.148 38.322 38.460 0.017 0.000 0.979 15 Y HN 0.129 nan 8.280 nan 0.000 0.521 16 D N -0.260 120.246 120.400 0.177 0.000 2.117 16 D HA -0.166 4.489 4.640 0.026 0.000 0.197 16 D C 2.051 178.377 176.300 0.043 0.000 0.987 16 D CA 1.100 55.175 54.000 0.123 0.000 0.829 16 D CB -0.243 40.588 40.800 0.053 0.000 0.961 16 D HN 0.297 nan 8.370 nan 0.000 0.460 17 E N 0.663 120.864 120.200 0.000 0.000 2.110 17 E HA -0.173 4.193 4.350 0.026 0.000 0.193 17 E C 1.952 178.531 176.600 -0.035 0.000 0.988 17 E CA 0.599 56.963 56.400 -0.060 0.000 0.804 17 E CB -0.012 29.658 29.700 -0.050 0.000 0.745 17 E HN 0.419 nan 8.360 nan 0.000 0.458 18 Q N 0.448 120.269 119.800 0.035 0.000 2.119 18 Q HA -0.166 4.190 4.340 0.026 0.000 0.201 18 Q C 2.273 178.437 176.000 0.274 0.000 0.972 18 Q CA 1.288 57.155 55.803 0.107 0.000 0.847 18 Q CB -0.028 28.782 28.738 0.121 0.000 0.903 18 Q HN 0.046 nan 8.270 nan 0.000 0.433 19 R N 0.416 121.098 120.500 0.304 0.000 2.096 19 R HA -0.146 4.209 4.340 0.026 0.000 0.235 19 R C 2.468 178.986 176.300 0.364 0.000 1.127 19 R CA 1.574 57.941 56.100 0.446 0.000 0.968 19 R CB -0.242 30.355 30.300 0.496 0.000 0.861 19 R HN 0.168 nan 8.270 nan 0.000 0.440 20 R N 0.819 121.302 120.500 -0.028 0.000 2.120 20 R HA -0.137 4.218 4.340 0.026 0.000 0.234 20 R C 1.459 177.781 176.300 0.037 0.000 1.123 20 R CA 1.824 57.703 56.100 -0.368 0.000 0.975 20 R CB -0.028 29.708 30.300 -0.940 0.000 0.866 20 R HN 0.204 nan 8.270 nan 0.000 0.446 21 K N -0.683 119.740 120.400 0.038 0.000 2.365 21 K HA -0.073 4.262 4.320 0.026 0.000 0.199 21 K C 1.415 178.045 176.600 0.050 0.000 1.045 21 K CA 0.957 57.226 56.287 -0.029 0.000 0.962 21 K CB 0.059 32.424 32.500 -0.226 0.000 0.759 21 K HN 0.193 nan 8.250 nan 0.000 0.469 22 F N 0.464 120.601 119.950 0.311 0.000 2.743 22 F HA 0.168 4.710 4.527 0.024 0.000 0.297 22 F C 0.685 176.839 175.800 0.590 0.000 1.131 22 F CA 0.216 58.499 58.000 0.471 0.000 1.426 22 F CB 0.512 39.792 39.000 0.466 0.000 1.116 22 F HN -0.175 nan 8.300 nan 0.000 0.583 23 I N 2.214 123.075 120.570 0.484 0.000 2.420 23 I HA 0.190 4.375 4.170 0.026 0.000 0.282 23 I C -1.630 174.289 176.117 -0.330 0.000 1.019 23 I CA -1.858 59.433 61.300 -0.016 0.000 1.130 23 I CB 1.695 39.697 38.000 0.002 0.000 1.262 23 I HN -0.226 nan 8.210 nan 0.000 0.454 24 P HA -0.097 nan 4.420 nan 0.000 0.221 24 P C 0.876 177.723 177.300 -0.754 0.000 1.150 24 P CA 1.043 63.374 63.100 -1.283 0.000 0.800 24 P CB -0.019 31.102 31.700 -0.963 0.000 0.787 25 C N -3.561 115.301 119.300 -0.731 0.000 2.548 25 C HA 0.431 4.907 4.460 0.026 0.000 0.297 25 C C 2.023 176.872 174.990 -0.235 0.000 1.422 25 C CA -1.280 57.399 59.018 -0.565 0.000 1.785 25 C CB -2.772 24.617 27.740 -0.585 0.000 2.593 25 C HN -0.005 nan 8.230 nan 0.000 0.545 26 F N 3.121 122.921 119.950 -0.250 0.000 2.063 26 F HA -0.233 4.302 4.527 0.013 0.000 0.298 26 F C 1.975 177.816 175.800 0.069 0.000 1.105 26 F CA 2.489 60.495 58.000 0.010 0.000 1.215 26 F CB -0.088 38.967 39.000 0.091 0.000 0.972 26 F HN 0.229 nan 8.300 nan 0.000 0.483 27 D N 0.106 120.613 120.400 0.178 0.000 2.097 27 D HA -0.174 4.481 4.640 0.026 0.000 0.195 27 D C 1.924 178.110 176.300 -0.190 0.000 0.989 27 D CA 1.699 55.717 54.000 0.031 0.000 0.827 27 D CB -0.548 40.305 40.800 0.088 0.000 0.966 27 D HN 0.382 nan 8.370 nan 0.000 0.456 28 D N -0.442 119.809 120.400 -0.248 0.000 2.162 28 D HA -0.086 4.569 4.640 0.026 0.000 0.203 28 D C 1.827 177.703 176.300 -0.707 0.000 0.967 28 D CA 0.138 53.857 54.000 -0.469 0.000 0.840 28 D CB -0.362 40.138 40.800 -0.500 0.000 0.972 28 D HN 0.117 nan 8.370 nan 0.000 0.482 29 F N 0.677 120.181 119.950 -0.742 0.000 2.069 29 F HA -0.268 4.272 4.527 0.021 0.000 0.298 29 F C 1.990 177.386 175.800 -0.675 0.000 1.113 29 F CA 1.533 59.132 58.000 -0.669 0.000 1.214 29 F CB -0.516 38.172 39.000 -0.520 0.000 0.978 29 F HN -0.052 nan 8.300 nan 0.000 0.474 30 Y N -0.085 119.849 120.300 -0.609 0.000 2.337 30 Y HA 0.088 4.654 4.550 0.027 0.000 0.293 30 Y C 2.650 178.116 175.900 -0.723 0.000 1.123 30 Y CA 1.026 58.626 58.100 -0.834 0.000 1.201 30 Y CB -1.151 36.496 38.460 -1.355 0.000 1.011 30 Y HN 0.113 nan 8.280 nan 0.000 0.545 31 G N -0.455 108.072 108.800 -0.455 0.000 2.421 31 G HA2 -0.215 3.761 3.960 0.026 0.000 0.216 31 G HA3 -0.215 3.761 3.960 0.026 0.000 0.216 31 G C 1.767 176.498 174.900 -0.281 0.000 1.171 31 G CA 1.404 46.310 45.100 -0.323 0.000 0.775 31 G HN 0.257 nan 8.290 nan 0.000 0.543 32 V N 1.287 120.991 119.914 -0.350 0.000 2.358 32 V HA -0.175 3.960 4.120 0.026 0.000 0.246 32 V C 3.125 179.081 176.094 -0.229 0.000 1.047 32 V CA 2.150 64.286 62.300 -0.272 0.000 1.035 32 V CB -0.560 31.087 31.823 -0.293 0.000 0.658 32 V HN 0.376 nan 8.190 nan 0.000 0.452 33 S N 0.085 115.602 115.700 -0.305 0.000 2.387 33 S HA -0.189 4.296 4.470 0.026 0.000 0.230 33 S C 1.973 176.504 174.600 -0.116 0.000 1.035 33 S CA 1.614 59.675 58.200 -0.232 0.000 1.014 33 S CB -0.323 62.674 63.200 -0.337 0.000 0.836 33 S HN 0.409 nan 8.310 nan 0.000 0.466 34 V N 1.458 121.301 119.914 -0.118 0.000 2.453 34 V HA -0.097 4.039 4.120 0.026 0.000 0.247 34 V C 2.399 178.480 176.094 -0.022 0.000 1.048 34 V CA 1.602 63.887 62.300 -0.025 0.000 1.049 34 V CB -0.825 30.990 31.823 -0.014 0.000 0.672 34 V HN 0.424 nan 8.190 nan 0.000 0.457 35 S N 0.861 116.519 115.700 -0.070 0.000 2.370 35 S HA -0.146 4.340 4.470 0.026 0.000 0.226 35 S C 1.860 176.428 174.600 -0.054 0.000 1.033 35 S CA 2.025 60.185 58.200 -0.065 0.000 1.011 35 S CB -0.373 62.774 63.200 -0.089 0.000 0.852 35 S HN 0.776 nan 8.310 nan 0.000 0.457 36 I N -0.692 119.836 120.570 -0.069 0.000 3.428 36 I HA 0.312 4.497 4.170 0.026 0.000 0.286 36 I C 0.815 176.969 176.117 0.062 0.000 1.287 36 I CA -0.028 61.216 61.300 -0.093 0.000 1.396 36 I CB -0.273 37.592 38.000 -0.225 0.000 1.062 36 I HN 0.081 nan 8.210 nan 0.000 0.471 37 A N 1.553 124.434 122.820 0.102 0.000 2.922 37 A HA 0.576 4.911 4.320 0.026 0.000 0.298 37 A C -0.080 177.656 177.584 0.253 0.000 1.588 37 A CA -0.101 52.045 52.037 0.182 0.000 1.288 37 A CB -0.424 18.683 19.000 0.177 0.000 1.130 37 A HN 0.381 nan 8.150 nan 0.000 0.557 38 S N 0.605 116.434 115.700 0.214 0.000 2.647 38 S HA 0.657 5.143 4.470 0.026 0.000 0.300 38 S C -0.288 174.420 174.600 0.181 0.000 1.129 38 S CA -0.485 57.854 58.200 0.232 0.000 1.029 38 S CB 1.575 64.852 63.200 0.129 0.000 1.007 38 S HN 1.156 nan 8.310 nan 0.000 0.484 39 V N 0.145 120.168 119.914 0.181 0.000 3.159 39 V HA 0.621 4.756 4.120 0.026 0.000 0.308 39 V C 0.089 176.236 176.094 0.088 0.000 1.190 39 V CA -0.918 61.425 62.300 0.072 0.000 1.037 39 V CB 1.600 33.397 31.823 -0.043 0.000 1.060 39 V HN 0.549 nan 8.190 nan 0.000 0.437 40 D N 0.541 120.969 120.400 0.047 0.000 2.097 40 D HA -0.031 4.624 4.640 0.026 0.000 0.197 40 D C 1.354 177.687 176.300 0.055 0.000 0.984 40 D CA 2.057 56.089 54.000 0.052 0.000 0.826 40 D CB 0.021 40.840 40.800 0.031 0.000 0.973 40 D HN 0.858 nan 8.370 nan 0.000 0.460 41 T N -0.052 114.508 114.554 0.010 0.000 2.855 41 T HA -0.049 4.317 4.350 0.026 0.000 0.314 41 T C 0.926 175.663 174.700 0.062 0.000 1.077 41 T CA 0.068 62.172 62.100 0.006 0.000 1.095 41 T CB 1.167 70.009 68.868 -0.045 0.000 0.987 41 T HN -0.238 nan 8.240 nan 0.000 0.546 42 E N 1.323 121.568 120.200 0.075 0.000 2.472 42 E HA 0.173 4.539 4.350 0.026 0.000 0.196 42 E C 0.094 176.753 176.600 0.098 0.000 1.033 42 E CA 0.306 56.802 56.400 0.160 0.000 0.886 42 E CB 0.072 29.837 29.700 0.108 0.000 0.944 42 E HN 0.705 nan 8.360 nan 0.000 0.492 43 N N 1.472 120.164 118.700 -0.012 0.000 2.806 43 N HA 0.181 4.937 4.740 0.026 0.000 0.315 43 N C -2.651 172.754 175.510 -0.174 0.000 1.738 43 N CA -1.176 51.827 53.050 -0.078 0.000 0.993 43 N CB 1.053 39.505 38.487 -0.059 0.000 1.324 43 N HN 0.053 nan 8.380 nan 0.000 0.493 44 P HA 0.034 nan 4.420 nan 0.000 0.269 44 P C -0.728 176.376 177.300 -0.327 0.000 1.215 44 P CA 0.125 63.017 63.100 -0.347 0.000 0.780 44 P CB 1.013 32.373 31.700 -0.567 0.000 0.898 45 D N 2.503 122.763 120.400 -0.232 0.000 2.347 45 D HA 0.312 4.967 4.640 0.026 0.000 0.235 45 D C 0.216 176.475 176.300 -0.068 0.000 1.149 45 D CA 0.146 54.052 54.000 -0.157 0.000 0.850 45 D CB 0.643 41.362 40.800 -0.135 0.000 1.061 45 D HN 0.278 nan 8.370 nan 0.000 0.487 46 I N 2.664 123.117 120.570 -0.194 0.000 2.362 46 I HA 0.136 4.322 4.170 0.026 0.000 0.289 46 I C -0.283 175.742 176.117 -0.153 0.000 0.994 46 I CA -0.988 60.187 61.300 -0.207 0.000 1.158 46 I CB 1.715 39.459 38.000 -0.427 0.000 1.315 46 I HN 0.046 nan 8.210 nan 0.000 0.451 47 L N 6.721 127.736 121.223 -0.347 0.000 2.260 47 L HA 0.352 4.708 4.340 0.026 0.000 0.289 47 L C -0.335 176.350 176.870 -0.308 0.000 1.057 47 L CA 0.205 54.725 54.840 -0.534 0.000 0.811 47 L CB 0.652 42.064 42.059 -1.078 0.000 1.184 47 L HN 0.429 nan 8.230 nan 0.000 0.429 48 D N 5.526 125.817 120.400 -0.182 0.000 2.443 48 D HA 0.234 4.890 4.640 0.026 0.000 0.221 48 D C -0.681 175.506 176.300 -0.189 0.000 1.097 48 D CA -0.173 53.752 54.000 -0.125 0.000 0.865 48 D CB 0.456 41.256 40.800 -0.001 0.000 1.034 48 D HN 0.458 nan 8.370 nan 0.000 0.511 49 L N 2.869 123.903 121.223 -0.316 0.000 2.319 49 L HA 0.394 4.749 4.340 0.026 0.000 0.280 49 L C 1.503 178.016 176.870 -0.596 0.000 1.099 49 L CA -0.634 53.861 54.840 -0.576 0.000 0.828 49 L CB 1.237 42.802 42.059 -0.825 0.000 1.150 49 L HN 0.662 nan 8.230 nan 0.000 0.442 50 G N 2.674 111.238 108.800 -0.394 0.000 2.314 50 G HA2 -0.281 3.694 3.960 0.026 0.000 0.292 50 G HA3 -0.281 3.694 3.960 0.026 0.000 0.292 50 G C 0.912 175.841 174.900 0.049 0.000 1.059 50 G CA 0.292 45.413 45.100 0.035 0.000 0.982 50 G HN 0.923 nan 8.290 nan 0.000 0.505 51 A N -0.607 122.238 122.820 0.042 0.000 2.067 51 A HA 0.459 4.794 4.320 0.026 0.000 0.219 51 A C 2.890 180.525 177.584 0.085 0.000 1.158 51 A CA 1.984 54.058 52.037 0.061 0.000 0.661 51 A CB -0.509 18.530 19.000 0.065 0.000 0.801 51 A HN 2.724 nan 8.150 nan 0.000 0.452 52 G N -0.837 108.011 108.800 0.080 0.000 2.583 52 G HA2 -0.402 3.574 3.960 0.026 0.000 0.292 52 G HA3 -0.402 3.574 3.960 0.026 0.000 0.292 52 G C 1.052 175.942 174.900 -0.017 0.000 1.203 52 G CA 1.648 46.775 45.100 0.044 0.000 0.987 52 G HN 1.387 nan 8.290 nan 0.000 0.554 53 T N -1.059 113.447 114.554 -0.080 0.000 3.215 53 T HA 0.434 4.799 4.350 0.026 0.000 0.254 53 T C 2.244 176.869 174.700 -0.125 0.000 1.149 53 T CA 1.480 63.480 62.100 -0.167 0.000 1.042 53 T CB -0.094 68.606 68.868 -0.279 0.000 0.966 53 T HN 2.757 nan 8.240 nan 0.000 0.534 54 G N 0.709 109.503 108.800 -0.009 0.000 2.157 54 G HA2 -0.254 3.721 3.960 0.026 0.000 0.239 54 G HA3 -0.254 3.721 3.960 0.026 0.000 0.239 54 G C 0.488 175.415 174.900 0.045 0.000 0.982 54 G CA 0.226 45.363 45.100 0.062 0.000 0.650 54 G HN 0.525 nan 8.290 nan 0.000 0.527 55 L N 0.241 121.471 121.223 0.011 0.000 2.012 55 L HA 0.094 4.449 4.340 0.026 0.000 0.210 55 L C 2.558 179.481 176.870 0.089 0.000 1.073 55 L CA 3.013 57.840 54.840 -0.023 0.000 0.748 55 L CB -0.496 41.565 42.059 0.003 0.000 0.891 55 L HN 0.478 nan 8.230 nan 0.000 0.431 56 L N -1.325 120.028 121.223 0.217 0.000 2.093 56 L HA -0.128 4.227 4.340 0.026 0.000 0.208 56 L C 2.461 179.465 176.870 0.224 0.000 1.085 56 L CA 1.935 56.968 54.840 0.320 0.000 0.755 56 L CB -0.885 41.340 42.059 0.276 0.000 0.904 56 L HN 0.274 nan 8.230 nan 0.000 0.435 57 S N -0.196 115.571 115.700 0.113 0.000 2.368 57 S HA -0.144 4.341 4.470 0.026 0.000 0.225 57 S C 2.092 176.569 174.600 -0.206 0.000 1.030 57 S CA 1.128 59.260 58.200 -0.113 0.000 0.999 57 S CB -0.553 62.466 63.200 -0.302 0.000 0.844 57 S HN 0.686 nan 8.310 nan 0.000 0.459 58 A N 0.616 123.471 122.820 0.058 0.000 1.933 58 A HA -0.036 4.299 4.320 0.026 0.000 0.218 58 A C 1.827 179.380 177.584 -0.052 0.000 1.175 58 A CA 1.272 53.338 52.037 0.049 0.000 0.628 58 A CB -0.802 18.176 19.000 -0.037 0.000 0.814 58 A HN 0.450 nan 8.150 nan 0.000 0.444 59 F N -0.064 119.890 119.950 0.006 0.000 2.102 59 F HA -0.089 4.444 4.527 0.011 0.000 0.298 59 F C 2.120 177.958 175.800 0.063 0.000 1.105 59 F CA 1.353 59.360 58.000 0.011 0.000 1.239 59 F CB -0.547 38.442 39.000 -0.018 0.000 0.991 59 F HN 0.086 nan 8.300 nan 0.000 0.474 60 L N -0.828 120.579 121.223 0.308 0.000 2.131 60 L HA -0.254 4.102 4.340 0.026 0.000 0.210 60 L C 2.486 179.599 176.870 0.405 0.000 1.092 60 L CA 1.211 56.262 54.840 0.352 0.000 0.759 60 L CB -0.536 41.788 42.059 0.442 0.000 0.903 60 L HN 0.216 nan 8.230 nan 0.000 0.435 61 M N -0.786 118.980 119.600 0.276 0.000 2.394 61 M HA -0.153 4.342 4.480 0.026 0.000 0.264 61 M C 2.025 178.423 176.300 0.165 0.000 1.073 61 M CA 1.267 56.725 55.300 0.262 0.000 1.111 61 M CB 0.027 32.592 32.600 -0.059 0.000 1.401 61 M HN 0.141 nan 8.290 nan 0.000 0.448 62 E N 0.827 121.100 120.200 0.121 0.000 2.085 62 E HA -0.248 4.117 4.350 0.026 0.000 0.194 62 E C 1.800 178.421 176.600 0.035 0.000 0.994 62 E CA 1.328 57.774 56.400 0.076 0.000 0.801 62 E CB -0.171 29.581 29.700 0.086 0.000 0.743 62 E HN 0.563 nan 8.360 nan 0.000 0.453 63 K N -0.907 119.499 120.400 0.011 0.000 2.211 63 K HA -0.052 4.284 4.320 0.026 0.000 0.201 63 K C 0.058 176.440 176.600 -0.364 0.000 1.052 63 K CA 0.515 56.682 56.287 -0.200 0.000 0.973 63 K CB 0.287 32.625 32.500 -0.270 0.000 0.766 63 K HN -0.006 nan 8.250 nan 0.000 0.466 64 Y N 0.686 121.043 120.300 0.094 0.000 2.562 64 Y HA 0.274 4.842 4.550 0.030 0.000 0.363 64 Y C -2.071 173.887 175.900 0.096 0.000 0.991 64 Y CA -2.455 55.684 58.100 0.065 0.000 1.121 64 Y CB 1.330 39.800 38.460 0.018 0.000 1.159 64 Y HN 0.108 nan 8.280 nan 0.000 0.651 65 P HA -0.180 nan 4.420 nan 0.000 0.220 65 P C 0.406 177.787 177.300 0.135 0.000 1.144 65 P CA 1.587 64.775 63.100 0.146 0.000 0.800 65 P CB 0.553 32.304 31.700 0.086 0.000 0.772 66 E N -1.037 119.232 120.200 0.115 0.000 2.499 66 E HA 0.304 4.670 4.350 0.026 0.000 0.199 66 E C 0.840 177.445 176.600 0.008 0.000 1.016 66 E CA -0.472 55.966 56.400 0.062 0.000 0.933 66 E CB -0.040 29.687 29.700 0.045 0.000 1.050 66 E HN 0.148 nan 8.360 nan 0.000 0.462 67 A N 0.995 123.806 122.820 -0.014 0.000 2.406 67 A HA 0.300 4.635 4.320 0.026 0.000 0.243 67 A C 0.389 177.792 177.584 -0.302 0.000 1.082 67 A CA 0.095 51.971 52.037 -0.267 0.000 0.786 67 A CB 0.249 18.908 19.000 -0.568 0.000 1.029 67 A HN 0.007 nan 8.150 nan 0.000 0.495 68 T N 1.758 116.088 114.554 -0.374 0.000 2.767 68 T HA 0.541 4.907 4.350 0.026 0.000 0.284 68 T C -0.847 173.610 174.700 -0.405 0.000 0.973 68 T CA 0.337 62.283 62.100 -0.256 0.000 0.996 68 T CB -0.102 68.680 68.868 -0.143 0.000 0.927 68 T HN 0.328 nan 8.240 nan 0.000 0.456 69 F N 1.524 121.387 119.950 -0.146 0.000 2.480 69 F HA 0.488 5.030 4.527 0.026 0.000 0.329 69 F C 0.899 176.595 175.800 -0.174 0.000 1.091 69 F CA -0.801 57.094 58.000 -0.175 0.000 0.972 69 F CB 1.952 40.781 39.000 -0.284 0.000 1.150 69 F HN 0.318 nan 8.300 nan 0.000 0.467 70 T N 4.705 119.282 114.554 0.039 0.000 2.833 70 T HA 0.480 4.846 4.350 0.026 0.000 0.297 70 T C -0.836 173.832 174.700 -0.054 0.000 1.015 70 T CA -0.466 61.620 62.100 -0.023 0.000 0.963 70 T CB 0.568 69.474 68.868 0.063 0.000 0.955 70 T HN 0.118 nan 8.240 nan 0.000 0.449 71 L N 4.433 125.607 121.223 -0.082 0.000 2.264 71 L HA 0.539 4.894 4.340 0.026 0.000 0.289 71 L C -0.245 176.649 176.870 0.040 0.000 1.044 71 L CA -0.375 54.462 54.840 -0.006 0.000 0.807 71 L CB 1.291 43.380 42.059 0.050 0.000 1.192 71 L HN 0.394 nan 8.230 nan 0.000 0.425 72 V N 2.672 122.612 119.914 0.043 0.000 2.417 72 V HA 0.637 4.772 4.120 0.026 0.000 0.291 72 V C -0.485 175.696 176.094 0.146 0.000 1.024 72 V CA -0.642 61.712 62.300 0.091 0.000 0.861 72 V CB 1.765 33.681 31.823 0.156 0.000 0.985 72 V HN 0.694 nan 8.190 nan 0.000 0.436 73 D N 3.151 123.634 120.400 0.139 0.000 2.736 73 D HA 0.360 5.015 4.640 0.026 0.000 0.223 73 D C 0.510 176.871 176.300 0.102 0.000 1.231 73 D CA -0.544 53.546 54.000 0.150 0.000 0.818 73 D CB 2.461 43.329 40.800 0.114 0.000 1.587 73 D HN 0.384 nan 8.370 nan 0.000 0.463 74 M N 0.404 120.056 119.600 0.086 0.000 2.374 74 M HA -0.077 4.418 4.480 0.026 0.000 0.264 74 M C 1.153 177.470 176.300 0.028 0.000 1.067 74 M CA 0.929 56.253 55.300 0.040 0.000 1.103 74 M CB 0.016 32.622 32.600 0.011 0.000 1.402 74 M HN 0.180 nan 8.290 nan 0.000 0.444 75 S N 0.828 116.547 115.700 0.031 0.000 2.411 75 S HA 0.113 4.598 4.470 0.026 0.000 0.294 75 S C 0.680 175.284 174.600 0.007 0.000 1.115 75 S CA -0.498 57.710 58.200 0.013 0.000 1.071 75 S CB 0.648 63.852 63.200 0.007 0.000 0.967 75 S HN 0.300 nan 8.310 nan 0.000 0.488 76 E N 3.581 123.781 120.200 0.001 0.000 2.153 76 E HA -0.176 4.189 4.350 0.026 0.000 0.194 76 E C 1.710 178.290 176.600 -0.033 0.000 0.988 76 E CA 1.019 57.413 56.400 -0.011 0.000 0.811 76 E CB 0.011 29.705 29.700 -0.011 0.000 0.746 76 E HN 0.744 nan 8.360 nan 0.000 0.466 77 K N 0.676 121.059 120.400 -0.029 0.000 2.057 77 K HA -0.124 4.211 4.320 0.026 0.000 0.206 77 K C 2.042 178.590 176.600 -0.087 0.000 1.050 77 K CA 1.153 57.414 56.287 -0.044 0.000 0.935 77 K CB 0.044 32.533 32.500 -0.019 0.000 0.715 77 K HN -0.051 nan 8.250 nan 0.000 0.439 78 M N 0.670 120.221 119.600 -0.081 0.000 2.065 78 M HA -0.144 4.351 4.480 0.026 0.000 0.259 78 M C 2.227 178.464 176.300 -0.105 0.000 1.069 78 M CA 1.632 56.856 55.300 -0.127 0.000 1.110 78 M CB -0.944 31.617 32.600 -0.065 0.000 1.328 78 M HN 0.221 nan 8.290 nan 0.000 0.405 79 L N -0.361 120.836 121.223 -0.043 0.000 2.127 79 L HA -0.223 4.132 4.340 0.026 0.000 0.211 79 L C 2.424 179.214 176.870 -0.133 0.000 1.089 79 L CA 1.126 55.957 54.840 -0.014 0.000 0.757 79 L CB -0.607 41.473 42.059 0.035 0.000 0.899 79 L HN 0.295 nan 8.230 nan 0.000 0.434 80 E N 0.775 120.890 120.200 -0.142 0.000 2.107 80 E HA -0.161 4.205 4.350 0.026 0.000 0.191 80 E C 2.051 178.543 176.600 -0.180 0.000 0.982 80 E CA 1.096 57.392 56.400 -0.174 0.000 0.809 80 E CB -0.114 29.515 29.700 -0.119 0.000 0.756 80 E HN 0.407 nan 8.360 nan 0.000 0.459 81 I N 0.372 120.834 120.570 -0.179 0.000 2.226 81 I HA -0.280 3.905 4.170 0.026 0.000 0.245 81 I C 2.349 178.324 176.117 -0.236 0.000 1.100 81 I CA 1.104 62.276 61.300 -0.213 0.000 1.374 81 I CB -0.401 37.415 38.000 -0.307 0.000 1.057 81 I HN 0.192 nan 8.210 nan 0.000 0.413 82 A N 0.922 123.624 122.820 -0.197 0.000 1.883 82 A HA -0.263 4.072 4.320 0.026 0.000 0.217 82 A C 2.304 179.821 177.584 -0.112 0.000 1.186 82 A CA 1.879 53.819 52.037 -0.162 0.000 0.624 82 A CB -0.559 18.519 19.000 0.130 0.000 0.822 82 A HN 0.339 nan 8.150 nan 0.000 0.444 83 K N -0.402 119.878 120.400 -0.201 0.000 2.074 83 K HA -0.191 4.145 4.320 0.026 0.000 0.209 83 K C 1.724 178.258 176.600 -0.110 0.000 1.048 83 K CA 1.833 57.963 56.287 -0.261 0.000 0.926 83 K CB -0.359 31.837 32.500 -0.507 0.000 0.713 83 K HN 0.645 nan 8.250 nan 0.000 0.444 84 N N 0.241 118.844 118.700 -0.161 0.000 2.354 84 N HA -0.081 4.674 4.740 0.026 0.000 0.179 84 N C 1.832 177.233 175.510 -0.182 0.000 1.021 84 N CA 0.148 53.114 53.050 -0.140 0.000 0.887 84 N CB 0.066 38.466 38.487 -0.145 0.000 0.974 84 N HN 0.129 nan 8.380 nan 0.000 0.437 85 R N 0.451 120.767 120.500 -0.307 0.000 2.081 85 R HA -0.059 4.297 4.340 0.026 0.000 0.235 85 R C 0.170 176.244 176.300 -0.377 0.000 1.131 85 R CA 1.260 57.074 56.100 -0.476 0.000 0.960 85 R CB -0.028 29.767 30.300 -0.843 0.000 0.856 85 R HN 0.151 nan 8.270 nan 0.000 0.436 86 F N 1.131 121.077 119.950 -0.007 0.000 2.819 86 F HA 0.347 4.887 4.527 0.022 0.000 0.294 86 F C 0.312 176.136 175.800 0.039 0.000 1.166 86 F CA -0.567 57.444 58.000 0.018 0.000 1.374 86 F CB -0.147 38.886 39.000 0.054 0.000 0.956 86 F HN -0.224 nan 8.300 nan 0.000 0.509 87 R N 0.560 121.138 120.500 0.128 0.000 2.494 87 R HA 0.209 4.564 4.340 0.026 0.000 0.291 87 R C 1.291 177.655 176.300 0.106 0.000 0.953 87 R CA 1.458 57.611 56.100 0.088 0.000 1.098 87 R CB -0.152 30.166 30.300 0.029 0.000 0.911 87 R HN 0.667 nan 8.270 nan 0.000 0.407 88 G N 3.117 111.978 108.800 0.102 0.000 4.024 88 G HA2 -0.314 3.661 3.960 0.026 0.000 0.206 88 G HA3 -0.314 3.661 3.960 0.026 0.000 0.206 88 G C 0.085 175.046 174.900 0.102 0.000 1.608 88 G CA -0.044 45.109 45.100 0.088 0.000 1.221 88 G HN 0.663 nan 8.290 nan 0.000 0.623 89 N N 1.799 120.570 118.700 0.118 0.000 2.034 89 N HA 0.045 4.801 4.740 0.026 0.000 0.293 89 N C 1.245 176.813 175.510 0.097 0.000 1.336 89 N CA 0.761 53.869 53.050 0.098 0.000 0.819 89 N CB 0.484 39.022 38.487 0.085 0.000 1.071 89 N HN 0.342 nan 8.380 nan 0.000 0.495 90 L N 3.806 125.072 121.223 0.072 0.000 2.558 90 L HA 0.073 4.428 4.340 0.026 0.000 0.225 90 L C 1.501 178.404 176.870 0.055 0.000 1.128 90 L CA 0.875 55.756 54.840 0.069 0.000 0.868 90 L CB -0.084 42.007 42.059 0.053 0.000 1.006 90 L HN 0.527 nan 8.230 nan 0.000 0.454 91 K N -0.149 120.275 120.400 0.040 0.000 2.570 91 K HA 0.358 4.694 4.320 0.026 0.000 0.210 91 K C -0.431 176.173 176.600 0.007 0.000 1.048 91 K CA -0.040 56.260 56.287 0.021 0.000 1.167 91 K CB 0.716 33.226 32.500 0.017 0.000 0.892 91 K HN -0.001 nan 8.250 nan 0.000 0.480 92 V N 1.886 121.783 119.914 -0.027 0.000 2.417 92 V HA 0.254 4.389 4.120 0.026 0.000 0.291 92 V C -0.366 175.567 176.094 -0.267 0.000 1.024 92 V CA -0.951 61.244 62.300 -0.175 0.000 0.861 92 V CB 1.439 33.096 31.823 -0.277 0.000 0.985 92 V HN 0.117 nan 8.190 nan 0.000 0.436 93 K N 3.750 123.968 120.400 -0.304 0.000 2.156 93 K HA 0.737 5.073 4.320 0.026 0.000 0.250 93 K C -1.399 174.922 176.600 -0.464 0.000 0.955 93 K CA -0.473 55.684 56.287 -0.217 0.000 0.855 93 K CB 1.285 33.771 32.500 -0.023 0.000 1.101 93 K HN 0.565 nan 8.250 nan 0.000 0.434 94 Y N 0.998 121.339 120.300 0.068 0.000 2.391 94 Y HA 0.570 5.134 4.550 0.024 0.000 0.341 94 Y C -0.343 175.572 175.900 0.026 0.000 0.965 94 Y CA -0.889 57.243 58.100 0.052 0.000 1.067 94 Y CB 1.424 39.915 38.460 0.051 0.000 1.199 94 Y HN 0.241 nan 8.280 nan 0.000 0.450 95 I N 2.679 123.323 120.570 0.122 0.000 2.478 95 I HA 0.231 4.416 4.170 0.026 0.000 0.287 95 I C -0.680 175.449 176.117 0.020 0.000 1.042 95 I CA -0.762 60.548 61.300 0.016 0.000 1.067 95 I CB 2.129 40.037 38.000 -0.152 0.000 1.233 95 I HN 0.631 nan 8.210 nan 0.000 0.431 96 E N 6.354 126.573 120.200 0.032 0.000 2.089 96 E HA 0.675 5.041 4.350 0.026 0.000 0.284 96 E C -1.049 175.567 176.600 0.026 0.000 1.023 96 E CA -0.179 56.243 56.400 0.036 0.000 0.819 96 E CB 1.107 30.830 29.700 0.038 0.000 1.076 96 E HN 0.778 nan 8.360 nan 0.000 0.396 97 A N 4.139 126.977 122.820 0.029 0.000 2.544 97 A HA 0.178 4.514 4.320 0.026 0.000 0.291 97 A C -1.566 176.049 177.584 0.051 0.000 1.055 97 A CA -0.862 51.201 52.037 0.044 0.000 0.651 97 A CB 1.278 20.292 19.000 0.024 0.000 1.296 97 A HN 0.610 nan 8.150 nan 0.000 0.431 98 D N 1.051 121.469 120.400 0.030 0.000 2.393 98 D HA 0.282 4.937 4.640 0.026 0.000 0.232 98 D C 0.991 177.277 176.300 -0.023 0.000 1.192 98 D CA -0.155 53.808 54.000 -0.061 0.000 0.882 98 D CB -0.004 40.745 40.800 -0.085 0.000 1.038 98 D HN 0.539 nan 8.370 nan 0.000 0.499 99 Y N 1.975 122.352 120.300 0.129 0.000 2.651 99 Y HA -0.134 4.432 4.550 0.027 0.000 0.293 99 Y C 1.819 177.875 175.900 0.261 0.000 1.151 99 Y CA 0.831 59.081 58.100 0.249 0.000 1.362 99 Y CB -0.586 38.012 38.460 0.229 0.000 0.973 99 Y HN 0.286 nan 8.280 nan 0.000 0.561 100 S N -0.274 115.316 115.700 -0.183 0.000 2.528 100 S HA 0.110 4.596 4.470 0.026 0.000 0.219 100 S C 1.200 175.814 174.600 0.023 0.000 0.985 100 S CA 0.006 58.163 58.200 -0.071 0.000 0.914 100 S CB -0.094 62.952 63.200 -0.256 0.000 0.776 100 S HN 0.630 nan 8.310 nan 0.000 0.526 101 K N -0.645 119.778 120.400 0.038 0.000 2.440 101 K HA 0.215 4.550 4.320 0.026 0.000 0.207 101 K C -0.512 176.104 176.600 0.027 0.000 1.112 101 K CA -0.402 55.898 56.287 0.022 0.000 1.036 101 K CB 0.333 32.822 32.500 -0.018 0.000 0.935 101 K HN 0.422 nan 8.250 nan 0.000 0.564 102 Y N 2.704 122.945 120.300 -0.097 0.000 2.346 102 Y HA 0.037 4.603 4.550 0.027 0.000 0.330 102 Y C 0.032 175.722 175.900 -0.350 0.000 1.178 102 Y CA -0.474 57.450 58.100 -0.293 0.000 1.331 102 Y CB 0.777 38.921 38.460 -0.526 0.000 1.253 102 Y HN -0.071 nan 8.280 nan 0.000 0.529 103 D N 5.535 125.457 120.400 -0.796 0.000 2.453 103 D HA 0.118 4.774 4.640 0.026 0.000 0.223 103 D C -1.267 174.807 176.300 -0.377 0.000 1.183 103 D CA 0.006 53.736 54.000 -0.451 0.000 0.933 103 D CB -0.749 39.807 40.800 -0.407 0.000 1.038 103 D HN 0.268 nan 8.370 nan 0.000 0.513 104 F N 1.962 122.027 119.950 0.192 0.000 2.467 104 F HA 0.182 4.725 4.527 0.026 0.000 0.362 104 F C 1.825 177.738 175.800 0.188 0.000 1.090 104 F CA -0.082 58.110 58.000 0.321 0.000 1.202 104 F CB 1.102 40.318 39.000 0.359 0.000 1.113 104 F HN 0.311 nan 8.300 nan 0.000 0.541 105 E N 1.508 121.900 120.200 0.320 0.000 2.413 105 E HA 0.058 4.424 4.350 0.026 0.000 0.203 105 E C 0.274 176.940 176.600 0.110 0.000 0.957 105 E CA 0.230 56.725 56.400 0.159 0.000 0.950 105 E CB 0.274 30.026 29.700 0.085 0.000 0.957 105 E HN 0.715 nan 8.360 nan 0.000 0.497 106 E N 1.027 121.296 120.200 0.115 0.000 2.385 106 E HA 0.242 4.607 4.350 0.026 0.000 0.254 106 E C 0.080 176.530 176.600 -0.251 0.000 1.228 106 E CA -0.213 56.100 56.400 -0.145 0.000 0.956 106 E CB 0.951 30.444 29.700 -0.346 0.000 1.116 106 E HN -0.197 nan 8.360 nan 0.000 0.507 107 K N 0.601 120.737 120.400 -0.440 0.000 2.267 107 K HA 0.426 4.761 4.320 0.026 0.000 0.246 107 K C -1.308 174.927 176.600 -0.609 0.000 0.954 107 K CA -0.584 55.498 56.287 -0.343 0.000 0.824 107 K CB 1.256 33.655 32.500 -0.168 0.000 1.167 107 K HN 0.372 nan 8.250 nan 0.000 0.431 108 Y N -0.199 120.056 120.300 -0.075 0.000 2.545 108 Y HA 0.150 4.716 4.550 0.025 0.000 0.348 108 Y C 0.999 176.833 175.900 -0.109 0.000 1.002 108 Y CA -0.764 57.274 58.100 -0.104 0.000 1.039 108 Y CB 1.599 39.989 38.460 -0.117 0.000 1.271 108 Y HN 0.605 nan 8.280 nan 0.000 0.467 109 D N 1.069 121.473 120.400 0.007 0.000 2.194 109 D HA 0.021 4.676 4.640 0.026 0.000 0.204 109 D C -0.088 176.190 176.300 -0.036 0.000 0.964 109 D CA 1.635 55.603 54.000 -0.054 0.000 0.846 109 D CB 0.389 41.106 40.800 -0.140 0.000 0.962 109 D HN 0.446 nan 8.370 nan 0.000 0.490 110 M N 0.603 120.183 119.600 -0.033 0.000 2.324 110 M HA 0.254 4.749 4.480 0.026 0.000 0.288 110 M C -1.326 174.922 176.300 -0.087 0.000 1.097 110 M CA -0.547 54.719 55.300 -0.057 0.000 0.928 110 M CB 3.740 36.281 32.600 -0.099 0.000 1.648 110 M HN -0.418 nan 8.290 nan 0.000 0.460 111 V N 4.096 123.962 119.914 -0.080 0.000 2.347 111 V HA 0.633 4.769 4.120 0.026 0.000 0.280 111 V C -0.291 175.611 176.094 -0.320 0.000 1.021 111 V CA -0.698 61.505 62.300 -0.161 0.000 0.847 111 V CB 1.365 33.214 31.823 0.044 0.000 0.990 111 V HN 0.690 nan 8.190 nan 0.000 0.444 112 V N 2.153 121.878 119.914 -0.315 0.000 3.074 112 V HA 1.016 5.152 4.120 0.026 0.000 0.314 112 V C -0.443 175.463 176.094 -0.313 0.000 1.117 112 V CA -0.526 61.565 62.300 -0.348 0.000 1.014 112 V CB 2.227 33.941 31.823 -0.182 0.000 1.057 112 V HN 0.795 nan 8.190 nan 0.000 0.438 113 S N 1.004 116.528 115.700 -0.294 0.000 2.542 113 S HA 0.820 5.305 4.470 0.026 0.000 0.276 113 S C -0.962 173.571 174.600 -0.110 0.000 1.148 113 S CA 0.102 58.186 58.200 -0.194 0.000 0.886 113 S CB 1.515 64.583 63.200 -0.220 0.000 1.109 113 S HN 2.272 nan 8.310 nan 0.000 0.458 114 A N 3.348 126.170 122.820 0.002 0.000 2.332 114 A HA 0.748 5.083 4.320 0.026 0.000 0.300 114 A C 0.179 177.894 177.584 0.218 0.000 1.153 114 A CA -0.566 51.521 52.037 0.083 0.000 0.764 114 A CB 0.071 19.160 19.000 0.148 0.000 1.174 114 A HN 1.594 nan 8.150 nan 0.000 0.467 115 L N 1.503 122.900 121.223 0.291 0.000 3.634 115 L HA -0.259 4.096 4.340 0.026 0.000 0.423 115 L C 1.242 178.311 176.870 0.333 0.000 1.253 115 L CA 0.906 55.970 54.840 0.372 0.000 0.885 115 L CB -1.890 40.398 42.059 0.382 0.000 1.789 115 L HN 0.870 nan 8.230 nan 0.000 0.904 116 S N -1.229 114.606 115.700 0.224 0.000 3.019 116 S HA 0.280 4.766 4.470 0.026 0.000 0.258 116 S C 1.417 176.070 174.600 0.089 0.000 1.082 116 S CA 0.332 58.632 58.200 0.166 0.000 0.836 116 S CB 0.136 63.467 63.200 0.218 0.000 0.834 116 S HN 0.358 nan 8.310 nan 0.000 0.457 117 I N 3.976 124.652 120.570 0.176 0.000 2.423 117 I HA -0.173 4.013 4.170 0.026 0.000 0.254 117 I C 2.364 178.530 176.117 0.081 0.000 1.151 117 I CA 1.663 63.083 61.300 0.198 0.000 1.421 117 I CB -0.561 37.587 38.000 0.246 0.000 1.079 117 I HN 0.592 nan 8.210 nan 0.000 0.431 118 H N -0.018 119.059 119.070 0.012 0.000 2.543 118 H HA -0.144 4.427 4.556 0.025 0.000 0.286 118 H C 1.309 176.585 175.328 -0.086 0.000 1.037 118 H CA 1.068 57.084 56.048 -0.052 0.000 1.250 118 H CB -0.731 28.955 29.762 -0.126 0.000 1.373 118 H HN 0.489 nan 8.280 nan 0.000 0.580 119 H N 0.653 119.485 119.070 -0.397 0.000 2.556 119 H HA 0.234 4.805 4.556 0.025 0.000 0.268 119 H C 0.766 176.042 175.328 -0.087 0.000 0.996 119 H CA 0.023 55.942 56.048 -0.214 0.000 1.157 119 H CB 0.487 30.117 29.762 -0.219 0.000 1.355 119 H HN 0.275 nan 8.280 nan 0.000 0.597 120 L N 1.460 122.706 121.223 0.039 0.000 2.375 120 L HA 0.118 4.473 4.340 0.026 0.000 0.271 120 L C 0.843 177.717 176.870 0.007 0.000 1.107 120 L CA -0.640 54.200 54.840 -0.000 0.000 0.806 120 L CB 1.103 43.142 42.059 -0.033 0.000 1.146 120 L HN -0.027 nan 8.230 nan 0.000 0.447 121 E N 1.204 121.394 120.200 -0.016 0.000 2.415 121 E HA -0.069 4.297 4.350 0.026 0.000 0.262 121 E C 0.216 176.798 176.600 -0.030 0.000 1.038 121 E CA -0.021 56.372 56.400 -0.011 0.000 0.921 121 E CB 0.674 30.358 29.700 -0.027 0.000 0.950 121 E HN 0.465 nan 8.360 nan 0.000 0.438 122 D N 1.660 122.067 120.400 0.011 0.000 2.172 122 D HA -0.207 4.449 4.640 0.026 0.000 0.196 122 D C 1.485 177.645 176.300 -0.234 0.000 0.999 122 D CA 1.150 55.153 54.000 0.004 0.000 0.856 122 D CB 0.182 41.091 40.800 0.182 0.000 0.934 122 D HN 0.507 nan 8.370 nan 0.000 0.453 123 E N 0.590 120.687 120.200 -0.172 0.000 2.152 123 E HA -0.149 4.216 4.350 0.026 0.000 0.192 123 E C 1.009 177.456 176.600 -0.256 0.000 0.983 123 E CA 0.822 57.084 56.400 -0.229 0.000 0.818 123 E CB 0.163 29.785 29.700 -0.129 0.000 0.758 123 E HN 0.263 nan 8.360 nan 0.000 0.467 124 D N 0.719 121.003 120.400 -0.193 0.000 2.149 124 D HA -0.105 4.550 4.640 0.026 0.000 0.201 124 D C 1.857 178.002 176.300 -0.259 0.000 0.972 124 D CA 0.699 54.590 54.000 -0.181 0.000 0.835 124 D CB -0.096 40.628 40.800 -0.127 0.000 0.966 124 D HN 0.196 nan 8.370 nan 0.000 0.476 125 K N 1.076 121.290 120.400 -0.311 0.000 1.978 125 K HA -0.164 4.172 4.320 0.026 0.000 0.214 125 K C 2.112 178.260 176.600 -0.753 0.000 1.049 125 K CA 1.001 56.998 56.287 -0.484 0.000 0.939 125 K CB -0.139 32.211 32.500 -0.250 0.000 0.721 125 K HN -0.010 nan 8.250 nan 0.000 0.441 126 K N 0.857 120.738 120.400 -0.864 0.000 2.077 126 K HA -0.237 4.098 4.320 0.026 0.000 0.213 126 K C 2.036 178.392 176.600 -0.407 0.000 1.051 126 K CA 1.735 57.490 56.287 -0.886 0.000 0.929 126 K CB 0.088 31.902 32.500 -1.144 0.000 0.715 126 K HN 0.097 nan 8.250 nan 0.000 0.451 127 E N 0.463 120.467 120.200 -0.326 0.000 2.158 127 E HA -0.137 4.229 4.350 0.026 0.000 0.191 127 E C 1.919 178.463 176.600 -0.093 0.000 0.982 127 E CA 0.467 56.768 56.400 -0.165 0.000 0.823 127 E CB -0.223 29.397 29.700 -0.133 0.000 0.766 127 E HN 0.221 nan 8.360 nan 0.000 0.468 128 L N 0.545 121.676 121.223 -0.155 0.000 2.042 128 L HA -0.195 4.161 4.340 0.026 0.000 0.210 128 L C 2.047 178.930 176.870 0.022 0.000 1.076 128 L CA 1.682 56.491 54.840 -0.052 0.000 0.749 128 L CB -0.808 41.199 42.059 -0.087 0.000 0.893 128 L HN 0.022 nan 8.230 nan 0.000 0.432 129 Y N 0.391 120.674 120.300 -0.028 0.000 2.097 129 Y HA -0.241 4.324 4.550 0.025 0.000 0.282 129 Y C 2.658 178.594 175.900 0.060 0.000 1.152 129 Y CA 1.356 59.404 58.100 -0.086 0.000 1.136 129 Y CB -0.995 37.416 38.460 -0.082 0.000 0.975 129 Y HN 0.207 nan 8.280 nan 0.000 0.498 130 K N 0.077 120.586 120.400 0.180 0.000 2.044 130 K HA -0.235 4.100 4.320 0.026 0.000 0.210 130 K C 2.130 178.815 176.600 0.142 0.000 1.049 130 K CA 2.039 58.390 56.287 0.107 0.000 0.927 130 K CB -0.212 32.306 32.500 0.030 0.000 0.713 130 K HN 0.318 nan 8.250 nan 0.000 0.443 131 R N -0.236 120.346 120.500 0.137 0.000 2.119 131 R HA 0.033 4.388 4.340 0.026 0.000 0.222 131 R C 2.433 178.844 176.300 0.184 0.000 1.088 131 R CA 0.827 57.019 56.100 0.154 0.000 0.984 131 R CB -0.045 30.346 30.300 0.152 0.000 0.884 131 R HN 0.022 nan 8.270 nan 0.000 0.447 132 S N 0.480 116.308 115.700 0.214 0.000 2.368 132 S HA -0.200 4.285 4.470 0.026 0.000 0.225 132 S C 1.539 176.295 174.600 0.260 0.000 1.030 132 S CA 1.203 59.552 58.200 0.248 0.000 0.999 132 S CB -0.367 63.023 63.200 0.316 0.000 0.844 132 S HN 0.355 nan 8.310 nan 0.000 0.459 133 Y N 2.470 122.827 120.300 0.095 0.000 2.114 133 Y HA -0.238 4.328 4.550 0.025 0.000 0.282 133 Y C 2.644 178.467 175.900 -0.129 0.000 1.165 133 Y CA 1.672 59.613 58.100 -0.266 0.000 1.148 133 Y CB -0.652 37.477 38.460 -0.553 0.000 0.972 133 Y HN 0.166 nan 8.280 nan 0.000 0.504 134 S N 0.274 116.006 115.700 0.054 0.000 2.383 134 S HA -0.182 4.303 4.470 0.026 0.000 0.229 134 S C 1.799 176.392 174.600 -0.012 0.000 1.030 134 S CA 1.636 59.849 58.200 0.021 0.000 1.002 134 S CB -0.690 62.565 63.200 0.092 0.000 0.829 134 S HN 0.670 nan 8.310 nan 0.000 0.467 135 I N -1.328 119.272 120.570 0.049 0.000 3.875 135 I HA 0.349 4.534 4.170 0.026 0.000 0.329 135 I C -0.117 176.055 176.117 0.092 0.000 1.295 135 I CA -0.119 61.247 61.300 0.111 0.000 1.129 135 I CB -0.134 38.007 38.000 0.235 0.000 1.008 135 I HN 0.030 nan 8.210 nan 0.000 0.413 136 L N 2.096 123.306 121.223 -0.022 0.000 2.375 136 L HA 0.375 4.730 4.340 0.026 0.000 0.271 136 L C 0.390 177.198 176.870 -0.104 0.000 1.107 136 L CA -0.400 54.418 54.840 -0.037 0.000 0.806 136 L CB 1.172 43.184 42.059 -0.079 0.000 1.146 136 L HN 0.152 nan 8.230 nan 0.000 0.447 137 K N 1.547 121.903 120.400 -0.073 0.000 2.180 137 K HA 0.139 4.474 4.320 0.026 0.000 0.251 137 K C -0.358 176.182 176.600 -0.101 0.000 1.014 137 K CA -0.812 55.421 56.287 -0.090 0.000 0.913 137 K CB 0.418 32.873 32.500 -0.076 0.000 1.008 137 K HN 0.347 nan 8.250 nan 0.000 0.490 138 E N 0.775 120.921 120.200 -0.090 0.000 2.452 138 E HA -0.064 4.302 4.350 0.026 0.000 0.261 138 E C 0.097 176.670 176.600 -0.044 0.000 0.987 138 E CA 0.389 56.743 56.400 -0.075 0.000 0.926 138 E CB 0.534 30.202 29.700 -0.053 0.000 0.934 138 E HN 0.682 nan 8.360 nan 0.000 0.452 139 S N -0.137 115.548 115.700 -0.025 0.000 3.270 139 S HA -0.181 4.304 4.470 0.026 0.000 0.293 139 S C 0.768 175.378 174.600 0.018 0.000 1.278 139 S CA 0.926 59.134 58.200 0.013 0.000 1.038 139 S CB -1.386 61.827 63.200 0.022 0.000 1.218 139 S HN 0.789 nan 8.310 nan 0.000 0.659 140 G N 0.742 109.536 108.800 -0.011 0.000 2.606 140 G HA2 0.549 4.525 3.960 0.026 0.000 0.252 140 G HA3 0.549 4.525 3.960 0.026 0.000 0.252 140 G C 0.012 174.937 174.900 0.042 0.000 1.206 140 G CA -0.195 44.907 45.100 0.004 0.000 0.861 140 G HN 0.826 nan 8.290 nan 0.000 0.561 141 I N -2.058 118.532 120.570 0.034 0.000 2.785 141 I HA 0.764 4.950 4.170 0.026 0.000 0.302 141 I C -1.610 174.503 176.117 -0.006 0.000 1.069 141 I CA -1.257 60.023 61.300 -0.032 0.000 1.045 141 I CB 2.592 40.559 38.000 -0.055 0.000 1.236 141 I HN 0.342 nan 8.210 nan 0.000 0.429 142 F N 5.758 125.524 119.950 -0.307 0.000 2.444 142 F HA 0.736 5.280 4.527 0.028 0.000 0.342 142 F C -1.117 174.471 175.800 -0.353 0.000 1.121 142 F CA -0.682 57.120 58.000 -0.331 0.000 0.997 142 F CB 1.302 39.929 39.000 -0.621 0.000 1.130 142 F HN 0.330 nan 8.300 nan 0.000 0.454 143 I N 5.531 125.601 120.570 -0.833 0.000 2.447 143 I HA 0.289 4.474 4.170 0.026 0.000 0.287 143 I C -1.161 174.507 176.117 -0.749 0.000 1.023 143 I CA -0.778 60.191 61.300 -0.553 0.000 1.083 143 I CB 1.905 39.759 38.000 -0.244 0.000 1.245 143 I HN 0.520 nan 8.210 nan 0.000 0.434 144 N N 5.262 123.692 118.700 -0.450 0.000 2.483 144 N HA 0.583 5.339 4.740 0.026 0.000 0.267 144 N C -1.026 174.409 175.510 -0.124 0.000 0.998 144 N CA -0.382 52.522 53.050 -0.243 0.000 0.918 144 N CB 1.843 40.361 38.487 0.052 0.000 1.215 144 N HN 0.672 nan 8.380 nan 0.000 0.500 145 A N 2.879 125.579 122.820 -0.201 0.000 2.294 145 A HA 0.529 4.865 4.320 0.026 0.000 0.316 145 A C -0.583 177.090 177.584 0.148 0.000 1.359 145 A CA -0.323 51.524 52.037 -0.317 0.000 0.956 145 A CB 0.087 18.448 19.000 -1.064 0.000 1.155 145 A HN 0.703 nan 8.150 nan 0.000 0.544 146 D N 1.268 121.878 120.400 0.350 0.000 2.626 146 D HA 0.459 5.114 4.640 0.026 0.000 0.278 146 D C -0.757 175.614 176.300 0.118 0.000 1.211 146 D CA -0.418 53.754 54.000 0.287 0.000 0.903 146 D CB 1.235 42.168 40.800 0.221 0.000 1.408 146 D HN 0.364 nan 8.370 nan 0.000 0.454 147 L N 1.067 122.172 121.223 -0.196 0.000 2.349 147 L HA 0.470 4.825 4.340 0.026 0.000 0.275 147 L C 0.121 176.851 176.870 -0.235 0.000 1.115 147 L CA -0.730 53.828 54.840 -0.469 0.000 0.820 147 L CB 1.025 42.557 42.059 -0.879 0.000 1.135 147 L HN 0.240 nan 8.230 nan 0.000 0.445 148 V N -0.889 118.901 119.914 -0.206 0.000 2.864 148 V HA 0.464 4.599 4.120 0.026 0.000 0.314 148 V C -0.533 175.511 176.094 -0.084 0.000 1.073 148 V CA -1.046 61.208 62.300 -0.076 0.000 0.956 148 V CB 1.704 33.508 31.823 -0.031 0.000 1.023 148 V HN 0.692 nan 8.190 nan 0.000 0.435 149 H N 1.319 120.332 119.070 -0.094 0.000 2.551 149 H HA 0.652 5.223 4.556 0.026 0.000 0.358 149 H C 0.725 176.013 175.328 -0.067 0.000 1.151 149 H CA 1.104 57.102 56.048 -0.084 0.000 1.374 149 H CB 1.487 31.221 29.762 -0.047 0.000 1.473 149 H HN 1.210 nan 8.280 nan 0.000 0.574 150 G N 2.140 110.685 108.800 -0.424 0.000 2.527 150 G HA2 0.001 3.976 3.960 0.026 0.000 0.248 150 G HA3 0.001 3.976 3.960 0.026 0.000 0.248 150 G C 0.341 175.242 174.900 0.001 0.000 1.231 150 G CA -0.413 44.577 45.100 -0.184 0.000 0.838 150 G HN 0.798 nan 8.290 nan 0.000 0.570 151 E N -0.896 119.317 120.200 0.021 0.000 2.204 151 E HA 0.064 4.429 4.350 0.026 0.000 0.194 151 E C 1.649 178.293 176.600 0.074 0.000 0.989 151 E CA 1.496 57.925 56.400 0.049 0.000 0.824 151 E CB 0.180 29.894 29.700 0.023 0.000 0.756 151 E HN 0.660 nan 8.360 nan 0.000 0.477 152 T N -5.172 109.431 114.554 0.081 0.000 2.812 152 T HA 0.667 5.033 4.350 0.026 0.000 0.294 152 T C 0.969 175.728 174.700 0.099 0.000 1.159 152 T CA -0.453 61.707 62.100 0.100 0.000 1.008 152 T CB 1.320 70.255 68.868 0.112 0.000 1.289 152 T HN -0.142 nan 8.240 nan 0.000 0.514 153 A N 0.287 123.175 122.820 0.112 0.000 1.908 153 A HA 0.069 4.404 4.320 0.026 0.000 0.218 153 A C 1.896 179.532 177.584 0.086 0.000 1.181 153 A CA 1.743 53.836 52.037 0.092 0.000 0.627 153 A CB -1.259 17.799 19.000 0.098 0.000 0.818 153 A HN 0.864 nan 8.150 nan 0.000 0.445 154 F N 0.679 120.630 119.950 0.001 0.000 2.102 154 F HA -0.175 4.368 4.527 0.026 0.000 0.298 154 F C 1.945 177.739 175.800 -0.011 0.000 1.105 154 F CA 1.705 59.703 58.000 -0.002 0.000 1.239 154 F CB -0.034 38.966 39.000 0.000 0.000 0.991 154 F HN 0.141 nan 8.300 nan 0.000 0.474 155 I N 0.547 121.173 120.570 0.094 0.000 2.252 155 I HA -0.206 3.980 4.170 0.026 0.000 0.245 155 I C 2.333 178.369 176.117 -0.136 0.000 1.102 155 I CA 1.402 62.688 61.300 -0.022 0.000 1.385 155 I CB -1.496 36.539 38.000 0.058 0.000 1.064 155 I HN 0.229 nan 8.210 nan 0.000 0.414 156 E N 1.789 121.897 120.200 -0.152 0.000 2.070 156 E HA -0.273 4.093 4.350 0.026 0.000 0.197 156 E C 2.003 178.488 176.600 -0.193 0.000 1.004 156 E CA 1.900 58.153 56.400 -0.244 0.000 0.805 156 E CB -0.436 29.073 29.700 -0.318 0.000 0.744 156 E HN 0.433 nan 8.360 nan 0.000 0.451 157 N N -0.318 118.270 118.700 -0.186 0.000 2.142 157 N HA -0.165 4.591 4.740 0.026 0.000 0.186 157 N C 1.985 177.359 175.510 -0.226 0.000 1.023 157 N CA 1.232 54.172 53.050 -0.182 0.000 0.852 157 N CB -0.169 38.207 38.487 -0.184 0.000 0.998 157 N HN 0.263 nan 8.380 nan 0.000 0.424 158 L N 2.367 123.386 121.223 -0.340 0.000 1.989 158 L HA -0.167 4.188 4.340 0.026 0.000 0.211 158 L C 1.788 178.557 176.870 -0.168 0.000 1.071 158 L CA 1.783 56.455 54.840 -0.280 0.000 0.749 158 L CB -1.222 40.659 42.059 -0.298 0.000 0.890 158 L HN 0.149 nan 8.230 nan 0.000 0.431 159 N N 0.089 118.725 118.700 -0.106 0.000 2.043 159 N HA -0.195 4.560 4.740 0.026 0.000 0.193 159 N C 1.779 177.238 175.510 -0.084 0.000 1.037 159 N CA 1.684 54.686 53.050 -0.079 0.000 0.851 159 N CB -0.345 38.094 38.487 -0.081 0.000 1.027 159 N HN 0.420 nan 8.380 nan 0.000 0.422 160 K N 0.136 120.503 120.400 -0.056 0.000 2.063 160 K HA -0.051 4.285 4.320 0.026 0.000 0.208 160 K C 1.963 178.624 176.600 0.102 0.000 1.048 160 K CA 1.397 57.727 56.287 0.072 0.000 0.928 160 K CB -0.469 32.054 32.500 0.038 0.000 0.713 160 K HN 0.242 nan 8.250 nan 0.000 0.442 161 T N 1.984 116.528 114.554 -0.017 0.000 2.746 161 T HA -0.089 4.276 4.350 0.026 0.000 0.267 161 T C 1.895 176.562 174.700 -0.054 0.000 1.039 161 T CA 0.826 62.904 62.100 -0.038 0.000 1.142 161 T CB -0.040 68.777 68.868 -0.086 0.000 0.866 161 T HN 0.037 nan 8.240 nan 0.000 0.444 162 I N -0.201 120.284 120.570 -0.141 0.000 2.252 162 I HA -0.090 4.096 4.170 0.026 0.000 0.245 162 I C 2.133 178.250 176.117 0.000 0.000 1.102 162 I CA 0.880 62.050 61.300 -0.218 0.000 1.385 162 I CB -1.126 36.426 38.000 -0.747 0.000 1.064 162 I HN 0.424 nan 8.210 nan 0.000 0.414 163 W N 2.628 123.875 121.300 -0.089 0.000 2.355 163 W HA -0.217 4.457 4.660 0.023 0.000 0.309 163 W C 2.903 179.498 176.519 0.126 0.000 1.206 163 W CA 2.164 59.563 57.345 0.089 0.000 1.284 163 W CB -0.448 29.089 29.460 0.128 0.000 1.145 163 W HN 0.085 nan 8.180 nan 0.000 0.502 164 R N 0.609 121.090 120.500 -0.031 0.000 2.096 164 R HA -0.224 4.131 4.340 0.026 0.000 0.235 164 R C 2.044 178.223 176.300 -0.202 0.000 1.127 164 R CA 2.035 57.990 56.100 -0.241 0.000 0.968 164 R CB -0.857 29.398 30.300 -0.075 0.000 0.861 164 R HN 0.340 nan 8.270 nan 0.000 0.440 165 Q N -0.441 119.303 119.800 -0.093 0.000 2.014 165 Q HA -0.255 4.100 4.340 0.026 0.000 0.207 165 Q C 1.974 177.932 176.000 -0.071 0.000 0.993 165 Q CA 2.334 58.096 55.803 -0.068 0.000 0.850 165 Q CB -0.384 28.341 28.738 -0.022 0.000 0.916 165 Q HN 0.449 nan 8.270 nan 0.000 0.417 166 Y N 0.157 120.370 120.300 -0.146 0.000 2.165 166 Y HA -0.239 4.324 4.550 0.022 0.000 0.286 166 Y C 1.996 177.758 175.900 -0.230 0.000 1.155 166 Y CA 1.337 59.357 58.100 -0.133 0.000 1.164 166 Y CB -0.282 38.147 38.460 -0.052 0.000 0.978 166 Y HN -0.093 nan 8.280 nan 0.000 0.513 167 V N 0.961 120.656 119.914 -0.364 0.000 2.548 167 V HA -0.195 3.941 4.120 0.026 0.000 0.249 167 V C 1.982 177.795 176.094 -0.468 0.000 1.055 167 V CA 2.083 64.052 62.300 -0.553 0.000 1.065 167 V CB -0.410 30.949 31.823 -0.773 0.000 0.681 167 V HN 0.454 nan 8.190 nan 0.000 0.462 168 E N -0.015 119.977 120.200 -0.347 0.000 2.347 168 E HA -0.068 4.298 4.350 0.026 0.000 0.196 168 E C 0.931 177.379 176.600 -0.253 0.000 1.008 168 E CA 0.504 56.749 56.400 -0.259 0.000 0.852 168 E CB -0.164 29.427 29.700 -0.182 0.000 0.783 168 E HN 0.585 nan 8.360 nan 0.000 0.505 169 N N 0.486 119.003 118.700 -0.305 0.000 2.204 169 N HA 0.013 4.769 4.740 0.026 0.000 0.219 169 N C 1.018 176.319 175.510 -0.349 0.000 1.151 169 N CA 0.215 53.105 53.050 -0.267 0.000 0.867 169 N CB 0.919 39.296 38.487 -0.185 0.000 1.043 169 N HN 0.067 nan 8.380 nan 0.000 0.516 170 S N -1.308 114.097 115.700 -0.491 0.000 2.511 170 S HA 0.293 4.778 4.470 0.026 0.000 0.214 170 S C 1.352 175.740 174.600 -0.353 0.000 0.997 170 S CA 0.605 58.473 58.200 -0.552 0.000 0.908 170 S CB 0.648 63.294 63.200 -0.923 0.000 0.803 170 S HN 0.266 nan 8.310 nan 0.000 0.504 171 G N 0.781 109.403 108.800 -0.296 0.000 2.192 171 G HA2 -0.143 3.832 3.960 0.026 0.000 0.193 171 G HA3 -0.143 3.832 3.960 0.026 0.000 0.193 171 G C -0.132 174.641 174.900 -0.211 0.000 0.999 171 G CA -0.210 44.762 45.100 -0.213 0.000 0.659 171 G HN 0.463 nan 8.290 nan 0.000 0.503 172 L N 2.315 123.369 121.223 -0.282 0.000 2.453 172 L HA 0.358 4.713 4.340 0.026 0.000 0.272 172 L C 1.349 178.111 176.870 -0.179 0.000 1.182 172 L CA -0.104 54.577 54.840 -0.265 0.000 0.858 172 L CB 0.570 42.368 42.059 -0.435 0.000 1.120 172 L HN 0.126 nan 8.230 nan 0.000 0.474 173 T N 1.387 115.872 114.554 -0.116 0.000 2.855 173 T HA 0.027 4.392 4.350 0.026 0.000 0.314 173 T C 1.396 176.059 174.700 -0.062 0.000 1.077 173 T CA 0.312 62.366 62.100 -0.076 0.000 1.095 173 T CB 1.056 69.897 68.868 -0.045 0.000 0.987 173 T HN 0.839 nan 8.240 nan 0.000 0.546 174 E N 0.678 120.849 120.200 -0.047 0.000 2.409 174 E HA 0.020 4.386 4.350 0.026 0.000 0.198 174 E C 2.051 178.650 176.600 -0.001 0.000 1.024 174 E CA 1.449 57.829 56.400 -0.034 0.000 0.861 174 E CB -1.167 28.515 29.700 -0.031 0.000 0.788 174 E HN 0.846 nan 8.360 nan 0.000 0.521 175 E N 1.456 121.660 120.200 0.007 0.000 2.011 175 E HA -0.181 4.184 4.350 0.026 0.000 0.191 175 E C 1.979 178.623 176.600 0.073 0.000 0.980 175 E CA 1.044 57.463 56.400 0.032 0.000 0.814 175 E CB -0.810 28.903 29.700 0.022 0.000 0.775 175 E HN 0.775 nan 8.360 nan 0.000 0.454 176 E N 0.244 120.493 120.200 0.083 0.000 2.108 176 E HA -0.223 4.143 4.350 0.026 0.000 0.203 176 E C 2.270 179.048 176.600 0.297 0.000 1.022 176 E CA 1.560 58.075 56.400 0.192 0.000 0.823 176 E CB -0.513 29.272 29.700 0.141 0.000 0.744 176 E HN 0.535 nan 8.360 nan 0.000 0.456 177 I N 1.090 121.736 120.570 0.127 0.000 2.208 177 I HA -0.299 3.886 4.170 0.026 0.000 0.245 177 I C 2.487 178.710 176.117 0.177 0.000 1.097 177 I CA 1.362 62.733 61.300 0.119 0.000 1.363 177 I CB -0.193 37.777 38.000 -0.050 0.000 1.051 177 I HN 0.125 nan 8.210 nan 0.000 0.413 178 A N 0.093 122.986 122.820 0.121 0.000 1.975 178 A HA 0.119 4.454 4.320 0.026 0.000 0.215 178 A C 2.373 180.034 177.584 0.129 0.000 1.170 178 A CA 0.959 53.062 52.037 0.109 0.000 0.656 178 A CB -0.684 18.356 19.000 0.066 0.000 0.821 178 A HN 0.366 nan 8.150 nan 0.000 0.449 179 A N -0.773 122.129 122.820 0.137 0.000 2.272 179 A HA 0.225 4.560 4.320 0.026 0.000 0.213 179 A C 1.733 179.393 177.584 0.127 0.000 1.183 179 A CA 1.561 53.672 52.037 0.122 0.000 0.719 179 A CB -0.706 18.365 19.000 0.118 0.000 0.771 179 A HN 0.797 nan 8.150 nan 0.000 0.484 180 G N -3.607 105.305 108.800 0.188 0.000 2.958 180 G HA2 0.416 4.391 3.960 0.026 0.000 0.225 180 G HA3 0.416 4.391 3.960 0.026 0.000 0.225 180 G C 0.402 175.469 174.900 0.278 0.000 1.036 180 G CA 0.687 45.897 45.100 0.182 0.000 0.880 180 G HN 0.649 nan 8.290 nan 0.000 0.557 187 D N 1.758 122.288 120.400 0.215 0.000 2.348 187 D HA 0.539 5.194 4.640 0.026 0.000 0.253 187 D C 0.125 176.516 176.300 0.151 0.000 1.161 187 D CA 0.255 54.391 54.000 0.225 0.000 0.876 187 D CB 1.496 42.398 40.800 0.169 0.000 1.160 187 D HN 0.410 nan 8.370 nan 0.000 0.459 188 K N 2.178 122.661 120.400 0.140 0.000 3.109 188 K HA 0.132 4.467 4.320 0.026 0.000 0.214 188 K C -0.705 175.962 176.600 0.111 0.000 1.196 188 K CA -0.562 55.783 56.287 0.097 0.000 1.115 188 K CB 0.169 32.717 32.500 0.079 0.000 1.103 188 K HN 0.382 nan 8.250 nan 0.000 0.467 189 D N 1.175 121.651 120.400 0.127 0.000 2.399 189 D HA 0.094 4.749 4.640 0.026 0.000 0.241 189 D C 0.590 176.941 176.300 0.085 0.000 1.133 189 D CA -0.204 53.868 54.000 0.121 0.000 0.890 189 D CB 1.160 41.987 40.800 0.045 0.000 1.201 189 D HN 0.288 nan 8.370 nan 0.000 0.432 190 I N -3.213 117.416 120.570 0.099 0.000 3.239 190 I HA 0.472 4.657 4.170 0.026 0.000 0.314 190 I C -0.312 175.847 176.117 0.070 0.000 1.126 190 I CA -1.510 59.820 61.300 0.049 0.000 0.973 190 I CB 1.852 39.874 38.000 0.037 0.000 1.252 190 I HN 0.369 nan 8.210 nan 0.000 0.463 191 E N 2.124 122.341 120.200 0.028 0.000 2.404 191 E HA 0.078 4.443 4.350 0.026 0.000 0.261 191 E C 0.685 177.264 176.600 -0.034 0.000 1.074 191 E CA -0.471 55.940 56.400 0.017 0.000 0.917 191 E CB 1.217 30.916 29.700 -0.002 0.000 0.965 191 E HN 0.842 nan 8.360 nan 0.000 0.433 192 M N 2.186 121.770 119.600 -0.027 0.000 2.117 192 M HA -0.200 4.295 4.480 0.026 0.000 0.262 192 M C 1.041 177.297 176.300 -0.073 0.000 1.065 192 M CA 1.836 57.117 55.300 -0.031 0.000 1.114 192 M CB -0.150 32.437 32.600 -0.023 0.000 1.361 192 M HN 0.561 nan 8.290 nan 0.000 0.408 193 N N 0.327 118.972 118.700 -0.092 0.000 2.166 193 N HA -0.210 4.546 4.740 0.026 0.000 0.186 193 N C 1.632 177.022 175.510 -0.201 0.000 1.019 193 N CA 1.359 54.339 53.050 -0.117 0.000 0.856 193 N CB -0.432 37.996 38.487 -0.097 0.000 0.993 193 N HN 0.430 nan 8.380 nan 0.000 0.426 194 Q N 1.123 120.750 119.800 -0.288 0.000 2.084 194 Q HA -0.074 4.281 4.340 0.026 0.000 0.202 194 Q C 1.709 177.309 176.000 -0.667 0.000 0.978 194 Q CA 1.615 57.080 55.803 -0.564 0.000 0.844 194 Q CB -0.210 28.140 28.738 -0.646 0.000 0.898 194 Q HN 0.470 nan 8.270 nan 0.000 0.426 195 Q N -0.619 118.991 119.800 -0.317 0.000 2.123 195 Q HA -0.049 4.306 4.340 0.026 0.000 0.199 195 Q C 2.160 178.091 176.000 -0.115 0.000 0.966 195 Q CA 1.236 57.014 55.803 -0.042 0.000 0.845 195 Q CB -0.045 28.768 28.738 0.126 0.000 0.907 195 Q HN 0.389 nan 8.270 nan 0.000 0.439 196 L N 0.759 121.905 121.223 -0.127 0.000 2.017 196 L HA -0.221 4.134 4.340 0.026 0.000 0.208 196 L C 2.006 178.817 176.870 -0.098 0.000 1.073 196 L CA 0.845 55.618 54.840 -0.112 0.000 0.745 196 L CB -0.628 41.388 42.059 -0.071 0.000 0.894 196 L HN 0.269 nan 8.230 nan 0.000 0.432 197 N N -0.493 118.134 118.700 -0.121 0.000 2.094 197 N HA -0.229 4.527 4.740 0.026 0.000 0.191 197 N C 1.564 177.106 175.510 0.053 0.000 1.023 197 N CA 1.372 54.374 53.050 -0.081 0.000 0.857 197 N CB -0.350 38.037 38.487 -0.166 0.000 1.013 197 N HN 0.359 nan 8.380 nan 0.000 0.426 198 W N 1.572 122.859 121.300 -0.021 0.000 2.363 198 W HA 0.048 4.723 4.660 0.025 0.000 0.296 198 W C 2.181 178.657 176.519 -0.071 0.000 1.212 198 W CA 0.208 57.568 57.345 0.025 0.000 1.260 198 W CB -1.047 28.536 29.460 0.205 0.000 1.131 198 W HN 0.101 nan 8.180 nan 0.000 0.530 199 L N 0.131 121.316 121.223 -0.063 0.000 2.046 199 L HA -0.221 4.135 4.340 0.026 0.000 0.208 199 L C 2.469 179.398 176.870 0.098 0.000 1.077 199 L CA 1.423 56.182 54.840 -0.134 0.000 0.747 199 L CB -0.801 41.020 42.059 -0.397 0.000 0.896 199 L HN -0.099 nan 8.230 nan 0.000 0.432 200 K N 0.184 120.612 120.400 0.046 0.000 2.032 200 K HA -0.214 4.122 4.320 0.026 0.000 0.209 200 K C 1.957 178.567 176.600 0.016 0.000 1.048 200 K CA 1.626 57.939 56.287 0.043 0.000 0.927 200 K CB -0.198 32.315 32.500 0.023 0.000 0.712 200 K HN 0.334 nan 8.250 nan 0.000 0.441 201 E N 0.410 120.643 120.200 0.055 0.000 2.171 201 E HA -0.209 4.156 4.350 0.026 0.000 0.197 201 E C 1.784 178.364 176.600 -0.033 0.000 0.997 201 E CA 1.202 57.627 56.400 0.041 0.000 0.810 201 E CB -0.119 29.663 29.700 0.136 0.000 0.738 201 E HN 0.356 nan 8.360 nan 0.000 0.467 202 A N -0.314 122.494 122.820 -0.021 0.000 2.206 202 A HA 0.218 4.553 4.320 0.026 0.000 0.211 202 A C 1.774 178.993 177.584 -0.608 0.000 1.158 202 A CA 1.022 52.966 52.037 -0.154 0.000 0.761 202 A CB -0.032 18.996 19.000 0.046 0.000 0.801 202 A HN 0.375 nan 8.150 nan 0.000 0.473 203 G N -2.340 106.138 108.800 -0.536 0.000 2.211 203 G HA2 -0.171 3.804 3.960 0.026 0.000 0.201 203 G HA3 -0.171 3.804 3.960 0.026 0.000 0.201 203 G C 0.044 174.594 174.900 -0.583 0.000 0.997 203 G CA -0.222 44.384 45.100 -0.823 0.000 0.652 203 G HN 0.257 nan 8.290 nan 0.000 0.500 204 F N 2.436 122.240 119.950 -0.243 0.000 2.553 204 F HA 0.547 5.090 4.527 0.026 0.000 0.356 204 F C 1.376 177.172 175.800 -0.007 0.000 1.142 204 F CA 0.164 58.167 58.000 0.005 0.000 1.322 204 F CB 0.561 39.537 39.000 -0.041 0.000 1.126 204 F HN -0.026 nan 8.300 nan 0.000 0.599 205 R N 0.971 121.616 120.500 0.242 0.000 2.856 205 R HA 0.263 4.618 4.340 0.026 0.000 0.258 205 R C -0.290 176.119 176.300 0.181 0.000 1.066 205 R CA -0.909 55.287 56.100 0.160 0.000 1.045 205 R CB 0.652 31.028 30.300 0.127 0.000 1.178 205 R HN 0.699 nan 8.270 nan 0.000 0.499 206 D N -0.443 120.054 120.400 0.161 0.000 2.837 206 D HA -0.131 4.524 4.640 0.026 0.000 0.230 206 D C -0.392 176.056 176.300 0.246 0.000 1.152 206 D CA 0.624 54.748 54.000 0.207 0.000 0.736 206 D CB -1.341 39.637 40.800 0.297 0.000 1.084 206 D HN 0.146 nan 8.370 nan 0.000 0.429 207 V N 0.511 120.517 119.914 0.154 0.000 2.529 207 V HA 0.296 4.432 4.120 0.026 0.000 0.292 207 V C 0.804 176.967 176.094 0.114 0.000 1.028 207 V CA 0.621 62.987 62.300 0.110 0.000 1.074 207 V CB 1.483 33.331 31.823 0.041 0.000 0.958 207 V HN 0.311 nan 8.190 nan 0.000 0.481 208 S N 4.029 119.817 115.700 0.147 0.000 2.537 208 S HA 0.298 4.784 4.470 0.026 0.000 0.271 208 S C -0.835 173.821 174.600 0.094 0.000 1.148 208 S CA -0.641 57.622 58.200 0.104 0.000 0.868 208 S CB 1.542 64.808 63.200 0.109 0.000 1.115 208 S HN 0.945 nan 8.310 nan 0.000 0.461 209 C N 6.730 126.059 119.300 0.049 0.000 2.349 209 C HA 0.502 4.977 4.460 0.026 0.000 0.348 209 C C 1.601 176.615 174.990 0.039 0.000 1.223 209 C CA -0.627 58.418 59.018 0.045 0.000 1.746 209 C CB -2.011 25.738 27.740 0.015 0.000 2.360 209 C HN 0.785 nan 8.230 nan 0.000 0.533 210 I N 4.154 124.760 120.570 0.059 0.000 2.703 210 I HA 0.119 4.304 4.170 0.026 0.000 0.259 210 I C 0.393 176.576 176.117 0.111 0.000 1.151 210 I CA 0.948 62.272 61.300 0.041 0.000 1.470 210 I CB -1.047 36.951 38.000 -0.003 0.000 1.112 210 I HN 0.707 nan 8.210 nan 0.000 0.437 211 Y N 1.275 121.572 120.300 -0.004 0.000 2.504 211 Y HA 0.580 5.149 4.550 0.031 0.000 0.344 211 Y C -0.610 175.336 175.900 0.077 0.000 1.023 211 Y CA -1.386 56.729 58.100 0.025 0.000 1.020 211 Y CB 1.576 40.043 38.460 0.010 0.000 1.282 211 Y HN -0.092 nan 8.280 nan 0.000 0.454 212 K N 4.541 124.514 120.400 -0.710 0.000 2.543 212 K HA 0.420 4.756 4.320 0.026 0.000 0.255 212 K C -2.641 173.645 176.600 -0.523 0.000 0.934 212 K CA -0.780 55.265 56.287 -0.403 0.000 0.810 212 K CB 1.798 34.181 32.500 -0.194 0.000 1.315 212 K HN 0.679 nan 8.250 nan 0.000 0.433 213 Y N 5.542 125.668 120.300 -0.291 0.000 2.400 213 Y HA 0.203 4.772 4.550 0.031 0.000 0.335 213 Y C -0.597 175.398 175.900 0.158 0.000 1.066 213 Y CA -0.163 57.865 58.100 -0.119 0.000 1.285 213 Y CB 0.137 38.640 38.460 0.072 0.000 1.103 213 Y HN 0.866 nan 8.280 nan 0.000 0.490 214 Y N 0.790 120.957 120.300 -0.222 0.000 2.831 214 Y HA -0.544 4.020 4.550 0.024 0.000 0.469 214 Y C 1.997 177.827 175.900 -0.116 0.000 1.152 214 Y CA 1.931 59.932 58.100 -0.165 0.000 2.680 214 Y CB -0.895 37.458 38.460 -0.178 0.000 1.183 214 Y HN 0.607 nan 8.280 nan 0.000 0.623 215 Q N 1.659 121.458 119.800 -0.002 0.000 2.482 215 Q HA 0.089 4.444 4.340 0.026 0.000 0.209 215 Q C -0.384 175.362 176.000 -0.423 0.000 0.961 215 Q CA 0.924 56.549 55.803 -0.297 0.000 0.945 215 Q CB -0.346 28.065 28.738 -0.546 0.000 1.012 215 Q HN 0.447 nan 8.270 nan 0.000 0.515 216 F N 1.467 121.409 119.950 -0.015 0.000 2.410 216 F HA 0.613 5.159 4.527 0.032 0.000 0.349 216 F C 0.321 176.227 175.800 0.176 0.000 1.117 216 F CA -0.711 57.288 58.000 -0.002 0.000 1.104 216 F CB 1.596 40.504 39.000 -0.152 0.000 1.122 216 F HN 0.044 nan 8.300 nan 0.000 0.483 217 A N 2.564 125.627 122.820 0.404 0.000 2.449 217 A HA 0.812 5.148 4.320 0.026 0.000 0.302 217 A C -1.616 176.147 177.584 0.298 0.000 1.048 217 A CA -0.726 51.486 52.037 0.292 0.000 0.708 217 A CB 1.519 20.593 19.000 0.123 0.000 1.274 217 A HN 0.466 nan 8.150 nan 0.000 0.410 218 V N 3.118 123.158 119.914 0.211 0.000 2.334 218 V HA 0.441 4.577 4.120 0.026 0.000 0.281 218 V C -0.127 176.008 176.094 0.070 0.000 1.016 218 V CA 0.075 62.406 62.300 0.052 0.000 0.832 218 V CB 0.831 32.634 31.823 -0.034 0.000 0.999 218 V HN 0.919 nan 8.190 nan 0.000 0.439 219 M N 5.308 124.940 119.600 0.054 0.000 2.472 219 M HA 0.636 5.131 4.480 0.026 0.000 0.331 219 M C -0.998 175.371 176.300 0.115 0.000 1.170 219 M CA -0.393 54.956 55.300 0.083 0.000 1.009 219 M CB 2.217 34.857 32.600 0.067 0.000 1.672 219 M HN 0.606 nan 8.290 nan 0.000 0.453 220 F N 0.377 120.309 119.950 -0.030 0.000 2.578 220 F HA 0.857 5.400 4.527 0.026 0.000 0.311 220 F C -0.629 175.154 175.800 -0.028 0.000 1.094 220 F CA -0.304 57.678 58.000 -0.030 0.000 0.923 220 F CB 2.027 41.014 39.000 -0.022 0.000 1.230 220 F HN 0.566 nan 8.300 nan 0.000 0.450 221 G N 3.876 112.181 108.800 -0.825 0.000 2.692 221 G HA2 0.614 4.589 3.960 0.026 0.000 0.291 221 G HA3 0.614 4.589 3.960 0.026 0.000 0.291 221 G C -2.363 172.179 174.900 -0.596 0.000 1.423 221 G CA -1.089 43.678 45.100 -0.554 0.000 0.843 221 G HN 0.843 nan 8.290 nan 0.000 0.486 222 R N 0.105 120.613 120.500 0.013 0.000 2.673 222 R HA 0.572 4.928 4.340 0.026 0.000 0.281 222 R C -1.137 175.332 176.300 0.283 0.000 0.991 222 R CA -0.851 55.315 56.100 0.108 0.000 0.896 222 R CB 1.983 32.337 30.300 0.091 0.000 1.201 222 R HN 0.474 nan 8.270 nan 0.000 0.457 223 K N 2.895 123.381 120.400 0.143 0.000 2.264 223 K HA 0.282 4.617 4.320 0.026 0.000 0.277 223 K C -1.139 175.461 176.600 -0.001 0.000 1.067 223 K CA -0.110 56.163 56.287 -0.024 0.000 0.900 223 K CB 1.004 33.285 32.500 -0.365 0.000 1.124 223 K HN 0.777 nan 8.250 nan 0.000 0.469 224 T N 0.000 114.584 114.554 0.050 0.000 3.816 224 T HA 0.000 4.365 4.350 0.026 0.000 0.228 224 T CA 0.000 62.123 62.100 0.038 0.000 1.349 224 T CB 0.000 68.903 68.868 0.058 0.000 0.612 224 T HN 0.000 nan 8.240 nan 0.000 0.658