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 3dif_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKLQQSGPE LVKPGASVKI ScKASGYSFT SYYIHWVKQR PGQGLEWIGW DATA SEQUENCE VFPGSGNTKY NEKFKGKATL TADTSSSTAY MQLSSLTSED SAVYFcARGN DATA SEQUENCE YDRAWFAYWG QGTLVTVSAA KTTPPSVYPL APXXXXXXXS MVTLGcLVKG DATA SEQUENCE YFPEPVTVTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVP SSTWPSETVT DATA SEQUENCE cNVAHPASST KVDKKIVP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.589 176.600 -0.018 0.000 1.382 1 E CA 0.000 56.410 56.400 0.016 0.000 0.976 1 E CB 0.000 29.727 29.700 0.045 0.000 0.812 2 V N 1.311 121.146 119.914 -0.132 0.000 2.585 2 V HA 0.245 4.384 4.120 0.031 0.000 0.296 2 V C 0.079 176.099 176.094 -0.122 0.000 1.035 2 V CA 0.367 62.509 62.300 -0.264 0.000 1.084 2 V CB 0.697 31.910 31.823 -1.016 0.000 0.953 2 V HN 0.568 nan 8.190 nan 0.000 0.483 3 K N 4.897 125.292 120.400 -0.008 0.000 2.468 3 K HA 0.639 4.977 4.320 0.031 0.000 0.252 3 K C -1.741 174.899 176.600 0.066 0.000 0.932 3 K CA -0.777 55.535 56.287 0.041 0.000 0.794 3 K CB 1.797 34.322 32.500 0.042 0.000 1.241 3 K HN 0.563 nan 8.250 nan 0.000 0.428 4 L N 3.733 125.004 121.223 0.079 0.000 2.343 4 L HA 0.342 4.700 4.340 0.031 0.000 0.278 4 L C -0.791 176.124 176.870 0.075 0.000 0.996 4 L CA -0.800 54.084 54.840 0.073 0.000 0.831 4 L CB 1.807 43.908 42.059 0.069 0.000 1.232 4 L HN 0.537 nan 8.230 nan 0.000 0.413 5 Q N 3.325 123.152 119.800 0.046 0.000 2.357 5 Q HA 0.368 4.726 4.340 0.031 0.000 0.266 5 Q C -1.025 175.001 176.000 0.044 0.000 1.021 5 Q CA -0.253 55.578 55.803 0.046 0.000 0.784 5 Q CB 1.443 30.195 28.738 0.024 0.000 1.243 5 Q HN 0.506 nan 8.270 nan 0.000 0.465 6 Q N 1.102 120.946 119.800 0.073 0.000 2.212 6 Q HA 0.555 4.913 4.340 0.031 0.000 0.238 6 Q C -0.251 175.793 176.000 0.074 0.000 0.955 6 Q CA -0.595 55.263 55.803 0.093 0.000 0.906 6 Q CB 1.340 30.158 28.738 0.133 0.000 1.215 6 Q HN 0.850 nan 8.270 nan 0.000 0.478 7 S N -0.530 115.222 115.700 0.087 0.000 2.655 7 S HA 0.549 5.038 4.470 0.031 0.000 0.265 7 S C 0.394 175.022 174.600 0.046 0.000 1.240 7 S CA -0.684 57.553 58.200 0.061 0.000 0.986 7 S CB 0.772 64.015 63.200 0.071 0.000 0.985 7 S HN 0.705 nan 8.310 nan 0.000 0.562 8 G N 0.450 109.265 108.800 0.026 0.000 2.651 8 G HA2 0.494 4.473 3.960 0.031 0.000 0.260 8 G HA3 0.494 4.473 3.960 0.031 0.000 0.260 8 G C -2.583 172.317 174.900 0.001 0.000 1.216 8 G CA -1.486 43.617 45.100 0.005 0.000 0.913 8 G HN 0.623 nan 8.290 nan 0.000 0.535 9 P HA 0.215 nan 4.420 nan 0.000 0.269 9 P C -0.743 176.542 177.300 -0.025 0.000 1.209 9 P CA 0.103 63.189 63.100 -0.024 0.000 0.776 9 P CB 1.238 32.906 31.700 -0.054 0.000 0.876 10 E N 1.244 121.438 120.200 -0.010 0.000 2.266 10 E HA 0.436 4.804 4.350 0.031 0.000 0.268 10 E C -0.939 175.661 176.600 0.001 0.000 0.879 10 E CA -0.952 55.445 56.400 -0.005 0.000 0.762 10 E CB 2.164 31.865 29.700 0.003 0.000 1.199 10 E HN 0.279 nan 8.360 nan 0.000 0.422 11 L N 3.009 124.238 121.223 0.009 0.000 2.313 11 L HA 0.582 4.941 4.340 0.031 0.000 0.283 11 L C -1.164 175.740 176.870 0.057 0.000 1.013 11 L CA -0.792 54.073 54.840 0.042 0.000 0.816 11 L CB 1.556 43.653 42.059 0.064 0.000 1.236 11 L HN 0.288 nan 8.230 nan 0.000 0.419 12 V N 5.009 124.964 119.914 0.068 0.000 2.841 12 V HA 0.578 4.716 4.120 0.031 0.000 0.310 12 V C -0.535 175.598 176.094 0.067 0.000 1.090 12 V CA -0.799 61.533 62.300 0.053 0.000 0.930 12 V CB 2.234 34.072 31.823 0.026 0.000 1.014 12 V HN 0.843 nan 8.190 nan 0.000 0.425 13 K N 6.460 126.892 120.400 0.053 0.000 2.237 13 K HA 0.464 4.802 4.320 0.031 0.000 0.270 13 K C -2.504 174.120 176.600 0.040 0.000 1.015 13 K CA -1.623 54.695 56.287 0.051 0.000 0.949 13 K CB 0.765 33.288 32.500 0.038 0.000 0.976 13 K HN 0.568 nan 8.250 nan 0.000 0.472 14 P HA -0.020 nan 4.420 nan 0.000 0.264 14 P C 0.415 177.725 177.300 0.017 0.000 1.193 14 P CA 0.615 63.734 63.100 0.031 0.000 0.763 14 P CB 0.807 32.526 31.700 0.031 0.000 0.810 15 G N 1.482 110.289 108.800 0.011 0.000 2.234 15 G HA2 -0.178 3.800 3.960 0.031 0.000 0.235 15 G HA3 -0.178 3.800 3.960 0.031 0.000 0.235 15 G C 0.442 175.340 174.900 -0.004 0.000 0.997 15 G CA 0.209 45.310 45.100 0.001 0.000 0.623 15 G HN 0.869 nan 8.290 nan 0.000 0.514 16 A N -0.198 122.622 122.820 -0.000 0.000 2.301 16 A HA 0.882 5.221 4.320 0.031 0.000 0.287 16 A C 0.651 178.225 177.584 -0.016 0.000 1.274 16 A CA 0.898 52.932 52.037 -0.006 0.000 0.865 16 A CB 0.678 19.679 19.000 0.001 0.000 1.324 16 A HN 1.123 nan 8.150 nan 0.000 0.508 17 S N -2.175 113.510 115.700 -0.025 0.000 2.600 17 S HA 0.646 5.135 4.470 0.031 0.000 0.300 17 S C -1.073 173.500 174.600 -0.045 0.000 1.087 17 S CA -0.480 57.695 58.200 -0.042 0.000 0.965 17 S CB 1.676 64.846 63.200 -0.050 0.000 1.089 17 S HN 1.120 nan 8.310 nan 0.000 0.496 18 V N 1.658 121.531 119.914 -0.069 0.000 2.925 18 V HA 0.660 4.798 4.120 0.031 0.000 0.311 18 V C -1.474 174.557 176.094 -0.105 0.000 1.104 18 V CA -0.674 61.582 62.300 -0.073 0.000 0.954 18 V CB 2.054 33.835 31.823 -0.070 0.000 1.022 18 V HN 0.834 nan 8.190 nan 0.000 0.427 19 K N 5.854 126.210 120.400 -0.073 0.000 2.450 19 K HA 0.604 4.943 4.320 0.031 0.000 0.257 19 K C -1.383 175.216 176.600 -0.001 0.000 0.953 19 K CA -0.668 55.584 56.287 -0.058 0.000 0.844 19 K CB 1.281 33.759 32.500 -0.037 0.000 1.103 19 K HN 0.540 nan 8.250 nan 0.000 0.429 20 I N 2.413 122.956 120.570 -0.046 0.000 2.607 20 I HA 0.314 4.503 4.170 0.031 0.000 0.305 20 I C 0.433 176.638 176.117 0.147 0.000 0.995 20 I CA -0.536 60.776 61.300 0.020 0.000 1.148 20 I CB 1.564 39.518 38.000 -0.076 0.000 1.323 20 I HN 0.690 nan 8.210 nan 0.000 0.461 21 S N 3.164 118.976 115.700 0.187 0.000 2.568 21 S HA 0.604 5.093 4.470 0.031 0.000 0.293 21 S C -0.801 173.894 174.600 0.159 0.000 1.089 21 S CA -0.688 57.550 58.200 0.065 0.000 0.945 21 S CB 1.932 65.071 63.200 -0.102 0.000 1.077 21 S HN 0.758 nan 8.310 nan 0.000 0.485 22 c N 2.992 121.629 118.600 0.062 0.000 2.654 22 c HA 0.646 5.234 4.570 0.031 0.000 0.315 22 c C -0.510 173.553 174.090 -0.046 0.000 1.054 22 c CA -0.563 55.781 56.329 0.025 0.000 1.419 22 c CB -0.615 41.844 42.510 -0.086 0.000 1.889 22 c HN 1.063 nan 8.230 nan 0.000 0.447 23 K N 3.985 124.346 120.400 -0.065 0.000 2.312 23 K HA 0.653 4.992 4.320 0.031 0.000 0.287 23 K C 0.100 176.655 176.600 -0.075 0.000 1.062 23 K CA 0.278 56.496 56.287 -0.115 0.000 0.934 23 K CB 0.795 33.237 32.500 -0.097 0.000 1.027 23 K HN 0.816 nan 8.250 nan 0.000 0.478 24 A N 3.359 126.102 122.820 -0.127 0.000 2.312 24 A HA 0.696 5.035 4.320 0.031 0.000 0.328 24 A C -0.840 176.652 177.584 -0.155 0.000 1.158 24 A CA -0.357 51.661 52.037 -0.031 0.000 0.821 24 A CB 0.806 19.901 19.000 0.158 0.000 1.170 24 A HN 0.876 nan 8.150 nan 0.000 0.490 25 S N -0.300 115.365 115.700 -0.060 0.000 2.570 25 S HA 0.692 5.181 4.470 0.031 0.000 0.270 25 S C 0.300 174.911 174.600 0.017 0.000 1.149 25 S CA 0.162 58.305 58.200 -0.094 0.000 0.837 25 S CB 1.056 64.218 63.200 -0.063 0.000 1.124 25 S HN 2.634 nan 8.310 nan 0.000 0.465 26 G N 0.183 108.978 108.800 -0.008 0.000 2.141 26 G HA2 -0.082 3.897 3.960 0.031 0.000 0.242 26 G HA3 -0.082 3.897 3.960 0.031 0.000 0.242 26 G C -0.297 174.701 174.900 0.164 0.000 0.982 26 G CA 1.034 46.172 45.100 0.062 0.000 0.662 26 G HN 2.178 nan 8.290 nan 0.000 0.527 27 Y N -2.587 117.702 120.300 -0.018 0.000 2.788 27 Y HA 0.761 5.329 4.550 0.030 0.000 0.335 27 Y C -0.068 175.889 175.900 0.096 0.000 1.287 27 Y CA -0.970 57.146 58.100 0.027 0.000 1.068 27 Y CB 0.357 38.809 38.460 -0.012 0.000 1.340 27 Y HN 0.192 nan 8.280 nan 0.000 0.449 28 S N 2.202 118.038 115.700 0.226 0.000 2.414 28 S HA 0.106 4.595 4.470 0.031 0.000 0.290 28 S C 0.460 175.156 174.600 0.160 0.000 1.160 28 S CA -0.443 57.836 58.200 0.131 0.000 1.069 28 S CB -0.576 62.716 63.200 0.152 0.000 1.012 28 S HN 0.603 nan 8.310 nan 0.000 0.510 29 F N 4.453 124.264 119.950 -0.231 0.000 2.192 29 F HA -0.164 4.381 4.527 0.029 0.000 0.301 29 F C 2.553 178.422 175.800 0.115 0.000 1.079 29 F CA 2.026 59.921 58.000 -0.174 0.000 1.303 29 F CB -0.634 38.257 39.000 -0.182 0.000 1.024 29 F HN 0.622 nan 8.300 nan 0.000 0.494 30 T N -3.832 110.739 114.554 0.029 0.000 3.148 30 T HA 0.026 4.395 4.350 0.031 0.000 0.253 30 T C 1.934 176.627 174.700 -0.011 0.000 1.134 30 T CA 0.885 62.929 62.100 -0.093 0.000 1.051 30 T CB -0.358 68.444 68.868 -0.109 0.000 0.959 30 T HN 0.150 nan 8.240 nan 0.000 0.525 31 S N 0.088 115.844 115.700 0.093 0.000 2.470 31 S HA 0.262 4.750 4.470 0.031 0.000 0.225 31 S C -0.420 173.989 174.600 -0.318 0.000 1.006 31 S CA 0.022 58.175 58.200 -0.078 0.000 0.934 31 S CB -0.146 62.982 63.200 -0.120 0.000 0.778 31 S HN 0.673 nan 8.310 nan 0.000 0.517 32 Y N -0.601 119.794 120.300 0.159 0.000 2.545 32 Y HA 0.483 5.052 4.550 0.033 0.000 0.348 32 Y C -0.403 175.413 175.900 -0.141 0.000 1.002 32 Y CA -1.650 56.384 58.100 -0.110 0.000 1.039 32 Y CB 0.623 39.004 38.460 -0.131 0.000 1.271 32 Y HN -0.062 nan 8.280 nan 0.000 0.467 33 Y N 2.183 122.260 120.300 -0.372 0.000 2.511 33 Y HA 0.132 4.699 4.550 0.030 0.000 0.347 33 Y C 0.201 175.905 175.900 -0.328 0.000 1.257 33 Y CA -0.650 57.135 58.100 -0.526 0.000 1.469 33 Y CB 0.257 38.137 38.460 -0.968 0.000 1.353 33 Y HN 0.235 nan 8.280 nan 0.000 0.617 34 I N 3.701 124.198 120.570 -0.121 0.000 2.382 34 I HA 0.176 4.364 4.170 0.031 0.000 0.286 34 I C -0.090 175.862 176.117 -0.275 0.000 1.002 34 I CA -0.693 60.506 61.300 -0.169 0.000 1.135 34 I CB 0.832 38.796 38.000 -0.061 0.000 1.288 34 I HN 0.539 nan 8.210 nan 0.000 0.448 35 H N 4.463 123.459 119.070 -0.124 0.000 2.472 35 H HA 0.317 4.891 4.556 0.030 0.000 0.335 35 H C -1.189 174.051 175.328 -0.146 0.000 1.136 35 H CA -0.171 55.908 56.048 0.052 0.000 1.264 35 H CB 1.657 31.459 29.762 0.068 0.000 1.486 35 H HN 0.479 nan 8.280 nan 0.000 0.517 36 W N 1.136 122.568 121.300 0.220 0.000 2.702 36 W HA 0.478 5.153 4.660 0.024 0.000 0.331 36 W C -0.827 175.783 176.519 0.151 0.000 1.049 36 W CA -0.509 56.919 57.345 0.139 0.000 1.230 36 W CB 1.646 31.105 29.460 -0.001 0.000 1.408 36 W HN 0.154 nan 8.180 nan 0.000 0.492 37 V N 2.978 123.202 119.914 0.516 0.000 2.760 37 V HA 0.415 4.553 4.120 0.031 0.000 0.309 37 V C -0.588 175.753 176.094 0.412 0.000 1.077 37 V CA -1.554 61.011 62.300 0.441 0.000 0.910 37 V CB 1.936 34.089 31.823 0.549 0.000 1.008 37 V HN 0.421 nan 8.190 nan 0.000 0.424 38 K N 2.989 123.514 120.400 0.208 0.000 2.206 38 K HA 0.680 5.018 4.320 0.031 0.000 0.264 38 K C -0.952 175.676 176.600 0.046 0.000 0.967 38 K CA -0.637 55.641 56.287 -0.015 0.000 0.844 38 K CB 1.702 34.186 32.500 -0.027 0.000 1.099 38 K HN 0.714 nan 8.250 nan 0.000 0.441 39 Q N 4.146 123.913 119.800 -0.055 0.000 2.347 39 Q HA 0.276 4.634 4.340 0.031 0.000 0.265 39 Q C -1.473 174.508 176.000 -0.032 0.000 1.024 39 Q CA -0.512 55.320 55.803 0.048 0.000 0.731 39 Q CB 1.123 29.999 28.738 0.230 0.000 1.245 39 Q HN 0.491 nan 8.270 nan 0.000 0.472 40 R N 4.226 124.728 120.500 0.004 0.000 2.604 40 R HA 0.350 4.709 4.340 0.031 0.000 0.287 40 R C -1.839 174.480 176.300 0.031 0.000 0.970 40 R CA -2.038 54.070 56.100 0.012 0.000 0.946 40 R CB 1.109 31.426 30.300 0.028 0.000 1.127 40 R HN 0.512 nan 8.270 nan 0.000 0.473 41 P HA -0.141 nan 4.420 nan 0.000 0.216 41 P C 0.853 178.174 177.300 0.035 0.000 1.150 41 P CA 1.271 64.393 63.100 0.037 0.000 0.843 41 P CB 0.283 32.008 31.700 0.043 0.000 0.787 42 G N -1.961 106.861 108.800 0.036 0.000 3.324 42 G HA2 -0.011 3.967 3.960 0.031 0.000 0.251 42 G HA3 -0.011 3.967 3.960 0.031 0.000 0.251 42 G C 1.203 176.124 174.900 0.034 0.000 1.072 42 G CA -0.020 45.099 45.100 0.033 0.000 0.787 42 G HN 0.176 nan 8.290 nan 0.000 0.537 43 Q N -0.277 119.547 119.800 0.040 0.000 2.316 43 Q HA 0.263 4.622 4.340 0.031 0.000 0.235 43 Q C 1.442 177.472 176.000 0.051 0.000 0.863 43 Q CA 0.565 56.397 55.803 0.047 0.000 0.939 43 Q CB 1.792 30.564 28.738 0.058 0.000 1.108 43 Q HN 0.471 nan 8.270 nan 0.000 0.522 44 G N 1.492 110.318 108.800 0.044 0.000 2.498 44 G HA2 -0.270 3.708 3.960 0.031 0.000 0.245 44 G HA3 -0.270 3.708 3.960 0.031 0.000 0.245 44 G C -0.685 174.250 174.900 0.059 0.000 1.204 44 G CA -0.453 44.671 45.100 0.040 0.000 0.933 44 G HN 0.173 nan 8.290 nan 0.000 0.574 45 L N 0.833 122.093 121.223 0.062 0.000 2.329 45 L HA 0.729 5.087 4.340 0.031 0.000 0.279 45 L C 0.023 176.971 176.870 0.130 0.000 1.014 45 L CA -0.527 54.370 54.840 0.095 0.000 0.814 45 L CB 1.938 44.031 42.059 0.057 0.000 1.257 45 L HN 0.650 nan 8.230 nan 0.000 0.424 46 E N 1.738 122.045 120.200 0.178 0.000 2.263 46 E HA 0.153 4.521 4.350 0.031 0.000 0.268 46 E C -1.784 174.958 176.600 0.236 0.000 0.884 46 E CA -0.700 55.838 56.400 0.230 0.000 0.766 46 E CB 2.315 32.196 29.700 0.301 0.000 1.196 46 E HN 0.430 nan 8.360 nan 0.000 0.416 47 W N 5.620 126.972 121.300 0.086 0.000 2.311 47 W HA 0.290 4.966 4.660 0.026 0.000 0.310 47 W C -0.248 176.289 176.519 0.030 0.000 1.274 47 W CA -0.091 57.311 57.345 0.095 0.000 1.215 47 W CB 0.416 29.947 29.460 0.118 0.000 1.227 47 W HN 0.644 nan 8.180 nan 0.000 0.523 48 I N 4.624 124.731 120.570 -0.772 0.000 2.512 48 I HA 0.372 4.560 4.170 0.031 0.000 0.247 48 I C 1.401 176.812 176.117 -1.177 0.000 1.094 48 I CA 0.858 61.567 61.300 -0.984 0.000 1.427 48 I CB -0.366 37.174 38.000 -0.767 0.000 1.149 48 I HN 0.594 nan 8.210 nan 0.000 0.438 49 G N -0.299 107.672 108.800 -1.381 0.000 2.313 49 G HA2 0.223 4.201 3.960 0.031 0.000 0.296 49 G HA3 0.223 4.201 3.960 0.031 0.000 0.296 49 G C -2.220 172.512 174.900 -0.279 0.000 1.356 49 G CA -0.690 43.722 45.100 -1.147 0.000 0.833 49 G HN 0.212 nan 8.290 nan 0.000 0.552 50 W N -0.915 120.250 121.300 -0.226 0.000 2.902 50 W HA 0.828 5.505 4.660 0.028 0.000 0.346 50 W C -1.524 174.809 176.519 -0.310 0.000 1.139 50 W CA -1.364 55.809 57.345 -0.286 0.000 1.139 50 W CB 1.437 30.518 29.460 -0.631 0.000 1.439 50 W HN 0.784 nan 8.180 nan 0.000 0.558 51 V N 2.671 122.745 119.914 0.267 0.000 2.735 51 V HA 0.541 4.680 4.120 0.031 0.000 0.310 51 V C -1.601 174.745 176.094 0.419 0.000 1.061 51 V CA -0.771 61.712 62.300 0.305 0.000 0.913 51 V CB 2.138 34.100 31.823 0.232 0.000 1.005 51 V HN 0.439 nan 8.190 nan 0.000 0.428 52 F N 8.587 128.725 119.950 0.313 0.000 2.313 52 F HA 0.651 5.197 4.527 0.031 0.000 0.369 52 F C -2.328 173.504 175.800 0.053 0.000 1.109 52 F CA -3.236 54.891 58.000 0.211 0.000 1.132 52 F CB 1.333 40.517 39.000 0.305 0.000 1.291 52 F HN 0.365 nan 8.300 nan 0.000 0.496 53 P HA 0.357 nan 4.420 nan 0.000 0.268 53 P C 0.526 177.751 177.300 -0.125 0.000 1.204 53 P CA 0.877 63.908 63.100 -0.115 0.000 0.768 53 P CB 1.027 32.276 31.700 -0.751 0.000 0.842 54 G N 2.379 111.164 108.800 -0.026 0.000 2.698 54 G HA2 -0.275 3.704 3.960 0.031 0.000 0.200 54 G HA3 -0.275 3.704 3.960 0.031 0.000 0.200 54 G C 1.444 176.321 174.900 -0.037 0.000 2.083 54 G CA 0.379 45.447 45.100 -0.054 0.000 1.629 54 G HN 0.504 nan 8.290 nan 0.000 0.565 55 S N 1.144 116.794 115.700 -0.083 0.000 2.402 55 S HA 0.318 4.807 4.470 0.031 0.000 0.229 55 S C 2.492 177.122 174.600 0.051 0.000 1.021 55 S CA 2.040 60.230 58.200 -0.017 0.000 0.974 55 S CB -0.423 62.764 63.200 -0.022 0.000 0.800 55 S HN 2.705 nan 8.310 nan 0.000 0.484 56 G N 1.520 110.372 108.800 0.087 0.000 2.143 56 G HA2 -0.246 3.732 3.960 0.031 0.000 0.248 56 G HA3 -0.246 3.732 3.960 0.031 0.000 0.248 56 G C -0.202 174.795 174.900 0.162 0.000 0.991 56 G CA 0.001 45.180 45.100 0.132 0.000 0.689 56 G HN 0.545 nan 8.290 nan 0.000 0.522 57 N N 0.334 119.171 118.700 0.228 0.000 2.395 57 N HA 0.456 5.215 4.740 0.031 0.000 0.246 57 N C 0.296 175.952 175.510 0.243 0.000 1.246 57 N CA 1.054 54.269 53.050 0.276 0.000 0.879 57 N CB 0.856 39.617 38.487 0.457 0.000 1.098 57 N HN 0.266 nan 8.380 nan 0.000 0.444 58 T N 0.506 115.016 114.554 -0.074 0.000 2.900 58 T HA 0.556 4.925 4.350 0.031 0.000 0.303 58 T C -1.087 173.005 174.700 -1.015 0.000 1.142 58 T CA -0.699 61.102 62.100 -0.498 0.000 1.007 58 T CB 1.579 70.322 68.868 -0.209 0.000 1.156 58 T HN 0.496 nan 8.240 nan 0.000 0.490 59 K N 1.888 121.343 120.400 -1.575 0.000 2.525 59 K HA 0.609 4.948 4.320 0.031 0.000 0.254 59 K C -2.024 173.952 176.600 -1.039 0.000 0.934 59 K CA -0.620 54.955 56.287 -1.187 0.000 0.802 59 K CB 1.385 33.032 32.500 -1.420 0.000 1.295 59 K HN 0.564 nan 8.250 nan 0.000 0.433 60 Y N 1.030 121.116 120.300 -0.357 0.000 2.524 60 Y HA 0.336 4.903 4.550 0.030 0.000 0.344 60 Y C 0.315 176.109 175.900 -0.176 0.000 1.012 60 Y CA -1.008 56.896 58.100 -0.327 0.000 1.068 60 Y CB 1.574 39.915 38.460 -0.198 0.000 1.249 60 Y HN 0.575 nan 8.280 nan 0.000 0.468 61 N N 2.166 120.794 118.700 -0.120 0.000 2.454 61 N HA -0.071 4.687 4.740 0.031 0.000 0.260 61 N C 0.970 176.598 175.510 0.197 0.000 1.218 61 N CA 0.506 53.651 53.050 0.159 0.000 0.904 61 N CB 0.730 39.355 38.487 0.229 0.000 1.065 61 N HN 0.728 nan 8.380 nan 0.000 0.462 62 E N 3.087 123.384 120.200 0.162 0.000 2.147 62 E HA -0.275 4.093 4.350 0.031 0.000 0.199 62 E C 1.093 177.709 176.600 0.026 0.000 1.005 62 E CA 1.300 57.749 56.400 0.081 0.000 0.810 62 E CB 0.066 29.806 29.700 0.068 0.000 0.736 62 E HN 0.642 nan 8.360 nan 0.000 0.460 63 K N -0.666 119.750 120.400 0.026 0.000 2.209 63 K HA -0.106 4.232 4.320 0.031 0.000 0.204 63 K C 1.181 177.548 176.600 -0.388 0.000 1.048 63 K CA 0.942 57.112 56.287 -0.195 0.000 0.940 63 K CB 0.022 32.365 32.500 -0.263 0.000 0.729 63 K HN 0.023 nan 8.250 nan 0.000 0.451 64 F N -0.188 119.748 119.950 -0.025 0.000 2.661 64 F HA 0.244 4.789 4.527 0.029 0.000 0.306 64 F C 1.361 177.071 175.800 -0.149 0.000 1.094 64 F CA -0.378 57.592 58.000 -0.050 0.000 1.254 64 F CB 0.519 39.510 39.000 -0.016 0.000 1.040 64 F HN -0.194 nan 8.300 nan 0.000 0.562 65 K N 0.351 120.717 120.400 -0.057 0.000 2.103 65 K HA -0.119 4.219 4.320 0.031 0.000 0.207 65 K C 2.229 178.616 176.600 -0.356 0.000 1.048 65 K CA 1.478 57.596 56.287 -0.282 0.000 0.930 65 K CB -0.419 31.985 32.500 -0.160 0.000 0.716 65 K HN 0.412 nan 8.250 nan 0.000 0.444 66 G N 0.378 109.056 108.800 -0.204 0.000 2.719 66 G HA2 -0.129 3.849 3.960 0.031 0.000 0.211 66 G HA3 -0.129 3.849 3.960 0.031 0.000 0.211 66 G C 1.401 176.218 174.900 -0.138 0.000 1.140 66 G CA 0.042 45.037 45.100 -0.174 0.000 0.790 66 G HN 0.121 nan 8.290 nan 0.000 0.529 67 K N 0.466 120.809 120.400 -0.094 0.000 2.116 67 K HA 0.375 4.714 4.320 0.031 0.000 0.203 67 K C 1.021 177.605 176.600 -0.026 0.000 1.052 67 K CA 0.855 57.124 56.287 -0.029 0.000 0.952 67 K CB 0.002 32.528 32.500 0.043 0.000 0.729 67 K HN 0.206 nan 8.250 nan 0.000 0.446 68 A N 0.065 122.867 122.820 -0.030 0.000 2.337 68 A HA 0.567 4.906 4.320 0.031 0.000 0.329 68 A C -1.054 176.493 177.584 -0.061 0.000 1.146 68 A CA -0.635 51.384 52.037 -0.031 0.000 0.800 68 A CB 1.553 20.589 19.000 0.059 0.000 1.220 68 A HN 0.169 nan 8.150 nan 0.000 0.472 69 T N 2.878 117.412 114.554 -0.034 0.000 2.840 69 T HA 0.526 4.895 4.350 0.031 0.000 0.287 69 T C -0.653 174.069 174.700 0.036 0.000 0.991 69 T CA -0.162 61.960 62.100 0.037 0.000 0.964 69 T CB 0.540 69.389 68.868 -0.032 0.000 0.954 69 T HN 0.468 nan 8.240 nan 0.000 0.438 70 L N 4.051 125.353 121.223 0.130 0.000 2.296 70 L HA 0.742 5.101 4.340 0.031 0.000 0.286 70 L C 0.585 177.531 176.870 0.127 0.000 1.023 70 L CA -0.747 54.126 54.840 0.055 0.000 0.812 70 L CB 1.520 43.565 42.059 -0.024 0.000 1.223 70 L HN 0.757 nan 8.230 nan 0.000 0.421 71 T N -0.187 114.486 114.554 0.198 0.000 2.865 71 T HA 0.905 5.273 4.350 0.031 0.000 0.294 71 T C -0.781 174.137 174.700 0.363 0.000 1.119 71 T CA -0.889 61.351 62.100 0.234 0.000 1.007 71 T CB 2.464 71.433 68.868 0.170 0.000 1.225 71 T HN 0.697 nan 8.240 nan 0.000 0.515 72 A N 0.628 123.657 122.820 0.348 0.000 2.520 72 A HA 0.692 5.031 4.320 0.031 0.000 0.298 72 A C -1.703 176.125 177.584 0.406 0.000 1.051 72 A CA -0.691 51.606 52.037 0.434 0.000 0.690 72 A CB 1.852 21.078 19.000 0.377 0.000 1.281 72 A HN 0.810 nan 8.150 nan 0.000 0.402 73 D N 1.682 122.343 120.400 0.436 0.000 2.441 73 D HA 0.406 5.064 4.640 0.031 0.000 0.231 73 D C 1.005 177.449 176.300 0.240 0.000 1.073 73 D CA 0.049 54.230 54.000 0.301 0.000 0.850 73 D CB 1.455 42.425 40.800 0.284 0.000 1.062 73 D HN 0.364 nan 8.370 nan 0.000 0.524 74 T N 1.113 115.827 114.554 0.266 0.000 2.833 74 T HA -0.151 4.218 4.350 0.031 0.000 0.269 74 T C 1.900 176.634 174.700 0.056 0.000 1.054 74 T CA 1.802 64.053 62.100 0.251 0.000 1.135 74 T CB 0.076 69.067 68.868 0.205 0.000 0.869 74 T HN 0.533 nan 8.240 nan 0.000 0.466 75 S N 1.607 117.329 115.700 0.038 0.000 2.383 75 S HA -0.069 4.419 4.470 0.031 0.000 0.227 75 S C 2.071 176.638 174.600 -0.055 0.000 1.026 75 S CA 1.226 59.424 58.200 -0.003 0.000 0.981 75 S CB -0.357 62.852 63.200 0.016 0.000 0.818 75 S HN 0.556 nan 8.310 nan 0.000 0.472 76 S N -0.256 115.401 115.700 -0.073 0.000 2.539 76 S HA 0.372 4.860 4.470 0.031 0.000 0.221 76 S C 0.542 174.967 174.600 -0.291 0.000 0.987 76 S CA 0.176 58.304 58.200 -0.120 0.000 0.929 76 S CB -0.258 62.920 63.200 -0.036 0.000 0.832 76 S HN 0.397 nan 8.310 nan 0.000 0.492 77 S N 1.226 116.621 115.700 -0.508 0.000 3.614 77 S HA -0.132 4.356 4.470 0.031 0.000 0.360 77 S C 0.140 174.050 174.600 -1.150 0.000 1.023 77 S CA 1.064 58.531 58.200 -1.222 0.000 1.114 77 S CB -2.190 60.515 63.200 -0.824 0.000 0.907 77 S HN 1.128 nan 8.310 nan 0.000 0.470 78 T N -1.155 113.014 114.554 -0.642 0.000 2.881 78 T HA 0.760 5.129 4.350 0.031 0.000 0.290 78 T C -0.265 174.391 174.700 -0.073 0.000 1.000 78 T CA 0.013 61.915 62.100 -0.330 0.000 0.978 78 T CB 1.876 70.525 68.868 -0.365 0.000 0.997 78 T HN 0.674 nan 8.240 nan 0.000 0.443 79 A N 3.591 126.465 122.820 0.090 0.000 2.293 79 A HA 0.808 5.147 4.320 0.031 0.000 0.302 79 A C -1.328 176.298 177.584 0.070 0.000 1.119 79 A CA -0.653 51.544 52.037 0.267 0.000 0.823 79 A CB 0.438 19.680 19.000 0.403 0.000 1.097 79 A HN 0.864 nan 8.150 nan 0.000 0.491 80 Y N -0.496 120.035 120.300 0.385 0.000 2.545 80 Y HA 0.639 5.208 4.550 0.031 0.000 0.348 80 Y C -0.053 175.788 175.900 -0.099 0.000 1.002 80 Y CA -0.582 57.628 58.100 0.183 0.000 1.039 80 Y CB 2.400 40.903 38.460 0.072 0.000 1.271 80 Y HN 0.707 nan 8.280 nan 0.000 0.467 81 M N 2.904 122.288 119.600 -0.360 0.000 2.204 81 M HA 0.388 4.887 4.480 0.031 0.000 0.293 81 M C -1.719 174.341 176.300 -0.400 0.000 0.994 81 M CA -0.458 54.429 55.300 -0.688 0.000 0.925 81 M CB 1.704 33.342 32.600 -1.603 0.000 1.577 81 M HN 0.790 nan 8.290 nan 0.000 0.439 82 Q N 4.661 124.309 119.800 -0.254 0.000 2.271 82 Q HA 0.600 4.959 4.340 0.031 0.000 0.258 82 Q C -1.889 173.994 176.000 -0.195 0.000 0.936 82 Q CA -0.572 55.119 55.803 -0.187 0.000 0.909 82 Q CB 1.445 30.111 28.738 -0.119 0.000 1.253 82 Q HN 0.790 nan 8.270 nan 0.000 0.440 83 L N 3.038 124.147 121.223 -0.191 0.000 2.313 83 L HA 0.493 4.852 4.340 0.031 0.000 0.283 83 L C -0.245 176.570 176.870 -0.093 0.000 1.013 83 L CA -0.579 54.172 54.840 -0.149 0.000 0.816 83 L CB 1.781 43.721 42.059 -0.197 0.000 1.236 83 L HN 0.680 nan 8.230 nan 0.000 0.419 84 S N 0.314 115.974 115.700 -0.067 0.000 2.664 84 S HA 0.540 5.028 4.470 0.031 0.000 0.304 84 S C 0.176 174.755 174.600 -0.034 0.000 1.099 84 S CA -0.693 57.476 58.200 -0.052 0.000 1.003 84 S CB 1.761 64.927 63.200 -0.058 0.000 1.092 84 S HN 0.567 nan 8.310 nan 0.000 0.525 85 S N 0.309 115.992 115.700 -0.028 0.000 3.608 85 S HA -0.116 4.372 4.470 0.031 0.000 0.382 85 S C 0.045 174.641 174.600 -0.007 0.000 0.945 85 S CA 0.150 58.339 58.200 -0.019 0.000 1.256 85 S CB -1.866 61.318 63.200 -0.026 0.000 0.913 85 S HN 0.627 nan 8.310 nan 0.000 0.518 86 L N 1.083 122.307 121.223 0.001 0.000 2.426 86 L HA 0.312 4.670 4.340 0.031 0.000 0.271 86 L C 1.003 177.890 176.870 0.028 0.000 1.169 86 L CA 0.333 55.184 54.840 0.019 0.000 0.836 86 L CB 0.851 42.923 42.059 0.022 0.000 1.112 86 L HN 0.270 nan 8.230 nan 0.000 0.465 87 T N -0.469 114.110 114.554 0.042 0.000 2.916 87 T HA 0.130 4.498 4.350 0.031 0.000 0.292 87 T C 0.927 175.666 174.700 0.065 0.000 1.064 87 T CA -0.200 61.926 62.100 0.043 0.000 1.011 87 T CB 1.901 70.787 68.868 0.030 0.000 1.152 87 T HN 0.754 nan 8.240 nan 0.000 0.510 88 S N 0.778 116.517 115.700 0.064 0.000 2.440 88 S HA -0.129 4.359 4.470 0.031 0.000 0.238 88 S C 1.403 176.054 174.600 0.084 0.000 1.010 88 S CA 1.060 59.308 58.200 0.080 0.000 0.972 88 S CB -0.299 62.945 63.200 0.073 0.000 0.774 88 S HN 0.641 nan 8.310 nan 0.000 0.501 89 E N 1.591 121.834 120.200 0.071 0.000 2.265 89 E HA -0.094 4.274 4.350 0.031 0.000 0.196 89 E C 0.975 177.644 176.600 0.116 0.000 0.996 89 E CA 0.893 57.338 56.400 0.075 0.000 0.832 89 E CB -0.328 29.401 29.700 0.049 0.000 0.756 89 E HN 0.698 nan 8.360 nan 0.000 0.491 90 D N 0.420 120.905 120.400 0.140 0.000 2.348 90 D HA 0.004 4.662 4.640 0.031 0.000 0.211 90 D C 0.096 176.561 176.300 0.274 0.000 0.998 90 D CA 0.171 54.309 54.000 0.231 0.000 0.873 90 D CB 0.198 41.109 40.800 0.184 0.000 0.925 90 D HN -0.109 nan 8.370 nan 0.000 0.524 91 S N 0.798 116.606 115.700 0.179 0.000 2.515 91 S HA 0.420 4.908 4.470 0.031 0.000 0.285 91 S C 0.306 174.967 174.600 0.102 0.000 1.265 91 S CA -0.268 58.027 58.200 0.160 0.000 1.079 91 S CB 0.995 64.269 63.200 0.124 0.000 0.877 91 S HN 0.346 nan 8.310 nan 0.000 0.493 92 A N 3.056 125.917 122.820 0.067 0.000 2.544 92 A HA 0.573 4.911 4.320 0.031 0.000 0.291 92 A C -1.187 176.283 177.584 -0.191 0.000 1.055 92 A CA -0.772 51.171 52.037 -0.156 0.000 0.651 92 A CB 0.618 19.350 19.000 -0.446 0.000 1.296 92 A HN 0.515 nan 8.150 nan 0.000 0.431 93 V N 1.285 121.056 119.914 -0.238 0.000 2.461 93 V HA 0.396 4.534 4.120 0.031 0.000 0.275 93 V C -1.031 174.814 176.094 -0.415 0.000 1.047 93 V CA 0.178 62.321 62.300 -0.261 0.000 0.955 93 V CB 0.241 31.906 31.823 -0.264 0.000 0.988 93 V HN 0.640 nan 8.190 nan 0.000 0.471 94 Y N 4.656 124.859 120.300 -0.161 0.000 2.331 94 Y HA 0.628 5.202 4.550 0.040 0.000 0.338 94 Y C -0.170 175.715 175.900 -0.025 0.000 0.992 94 Y CA -0.485 57.632 58.100 0.028 0.000 1.121 94 Y CB 1.405 39.943 38.460 0.129 0.000 1.184 94 Y HN 0.495 nan 8.280 nan 0.000 0.469 95 F N 2.066 122.303 119.950 0.479 0.000 2.507 95 F HA 0.609 5.132 4.527 -0.007 0.000 0.327 95 F C 0.072 175.986 175.800 0.190 0.000 1.068 95 F CA -1.181 57.056 58.000 0.394 0.000 0.965 95 F CB 1.182 40.525 39.000 0.571 0.000 1.192 95 F HN 0.505 nan 8.300 nan 0.000 0.476 96 c N 0.999 119.632 118.600 0.055 0.000 2.391 96 c HA 1.001 5.590 4.570 0.031 0.000 0.339 96 c C -0.233 173.713 174.090 -0.240 0.000 1.205 96 c CA -0.676 55.359 56.329 -0.489 0.000 1.937 96 c CB 0.237 42.162 42.510 -0.974 0.000 2.341 96 c HN 1.061 nan 8.230 nan 0.000 0.516 97 A N 2.964 125.574 122.820 -0.350 0.000 2.527 97 A HA 0.973 5.311 4.320 0.031 0.000 0.293 97 A C -0.856 176.562 177.584 -0.276 0.000 1.117 97 A CA -0.718 51.039 52.037 -0.467 0.000 0.723 97 A CB 1.636 20.093 19.000 -0.906 0.000 1.313 97 A HN 1.033 nan 8.150 nan 0.000 0.411 98 R N -0.151 120.185 120.500 -0.273 0.000 2.626 98 R HA 0.534 4.893 4.340 0.031 0.000 0.274 98 R C -0.176 176.011 176.300 -0.187 0.000 1.031 98 R CA -0.209 55.788 56.100 -0.171 0.000 0.898 98 R CB 2.175 32.336 30.300 -0.232 0.000 1.222 98 R HN 1.139 nan 8.270 nan 0.000 0.455 99 G N 1.434 110.136 108.800 -0.163 0.000 2.528 99 G HA2 0.119 4.097 3.960 0.031 0.000 0.289 99 G HA3 0.119 4.097 3.960 0.031 0.000 0.289 99 G C -0.243 174.546 174.900 -0.186 0.000 1.192 99 G CA -0.268 44.732 45.100 -0.166 0.000 0.921 99 G HN 0.554 nan 8.290 nan 0.000 0.512 100 N N -1.208 117.329 118.700 -0.272 0.000 2.104 100 N HA 0.194 4.952 4.740 0.031 0.000 0.225 100 N C -0.424 174.974 175.510 -0.186 0.000 1.309 100 N CA -0.399 52.504 53.050 -0.244 0.000 0.944 100 N CB -0.076 38.148 38.487 -0.438 0.000 1.225 100 N HN 0.475 nan 8.380 nan 0.000 0.350 101 Y N 0.419 120.647 120.300 -0.119 0.000 2.350 101 Y HA 0.404 4.973 4.550 0.032 0.000 0.340 101 Y C 0.629 176.382 175.900 -0.245 0.000 1.006 101 Y CA -0.885 57.140 58.100 -0.125 0.000 1.166 101 Y CB 0.478 38.880 38.460 -0.096 0.000 1.168 101 Y HN 0.403 nan 8.280 nan 0.000 0.502 102 D N 0.737 121.061 120.400 -0.126 0.000 4.565 102 D HA -0.332 4.327 4.640 0.031 0.000 0.225 102 D C 1.170 177.110 176.300 -0.599 0.000 0.678 102 D CA 2.078 55.947 54.000 -0.219 0.000 1.701 102 D CB -0.510 40.240 40.800 -0.082 0.000 1.028 102 D HN 0.729 nan 8.370 nan 0.000 0.400 103 R N 0.739 120.813 120.500 -0.710 0.000 2.437 103 R HA 0.504 4.862 4.340 0.031 0.000 0.257 103 R C 0.216 175.816 176.300 -1.167 0.000 0.927 103 R CA 0.618 55.974 56.100 -1.241 0.000 1.078 103 R CB 0.817 30.740 30.300 -0.629 0.000 1.161 103 R HN 0.275 nan 8.270 nan 0.000 0.529 104 A N 1.442 123.712 122.820 -0.916 0.000 3.118 104 A HA 0.147 4.485 4.320 0.031 0.000 0.256 104 A C -0.100 177.161 177.584 -0.538 0.000 1.667 104 A CA -0.529 51.083 52.037 -0.709 0.000 1.338 104 A CB -0.336 18.047 19.000 -1.029 0.000 1.127 104 A HN 0.164 nan 8.150 nan 0.000 0.634 105 W N -0.478 120.704 121.300 -0.197 0.000 2.126 105 W HA 0.337 5.014 4.660 0.028 0.000 0.346 105 W C 0.278 176.737 176.519 -0.101 0.000 1.279 105 W CA -0.444 56.760 57.345 -0.236 0.000 1.259 105 W CB -0.564 28.776 29.460 -0.200 0.000 1.133 105 W HN 0.613 nan 8.180 nan 0.000 0.592 106 F N -0.641 119.260 119.950 -0.082 0.000 3.027 106 F HA -0.298 4.248 4.527 0.032 0.000 0.276 106 F C 1.121 176.841 175.800 -0.134 0.000 0.967 106 F CA 0.694 58.548 58.000 -0.244 0.000 0.929 106 F CB -1.673 37.244 39.000 -0.139 0.000 0.873 106 F HN 0.366 nan 8.300 nan 0.000 0.787 107 A N -1.733 120.996 122.820 -0.152 0.000 1.984 107 A HA 0.182 4.520 4.320 0.031 0.000 0.214 107 A C 0.286 177.624 177.584 -0.409 0.000 1.173 107 A CA 0.912 52.759 52.037 -0.317 0.000 0.673 107 A CB 0.087 18.728 19.000 -0.598 0.000 0.830 107 A HN 0.373 nan 8.150 nan 0.000 0.453 108 Y N -2.086 118.141 120.300 -0.122 0.000 2.364 108 Y HA 0.509 5.076 4.550 0.029 0.000 0.340 108 Y C -0.767 175.044 175.900 -0.149 0.000 0.975 108 Y CA -0.989 57.070 58.100 -0.068 0.000 1.089 108 Y CB 1.055 39.412 38.460 -0.172 0.000 1.192 108 Y HN 0.288 nan 8.280 nan 0.000 0.454 109 W N 0.927 122.295 121.300 0.112 0.000 2.781 109 W HA 0.691 5.383 4.660 0.054 0.000 0.345 109 W C 0.391 176.986 176.519 0.127 0.000 1.085 109 W CA -1.039 56.358 57.345 0.087 0.000 1.198 109 W CB 1.590 31.040 29.460 -0.017 0.000 1.423 109 W HN 0.702 nan 8.180 nan 0.000 0.532 110 G N 1.073 110.110 108.800 0.394 0.000 2.616 110 G HA2 0.188 4.167 3.960 0.031 0.000 0.268 110 G HA3 0.188 4.167 3.960 0.031 0.000 0.268 110 G C 0.631 175.812 174.900 0.468 0.000 1.213 110 G CA -0.368 44.934 45.100 0.337 0.000 0.926 110 G HN 0.537 nan 8.290 nan 0.000 0.523 111 Q N -0.214 119.777 119.800 0.317 0.000 2.435 111 Q HA 0.240 4.599 4.340 0.031 0.000 0.207 111 Q C 0.789 176.959 176.000 0.283 0.000 0.956 111 Q CA 1.047 57.026 55.803 0.294 0.000 0.917 111 Q CB -0.186 28.649 28.738 0.161 0.000 0.997 111 Q HN 1.796 nan 8.270 nan 0.000 0.497 112 G N 0.057 108.942 108.800 0.143 0.000 2.650 112 G HA2 -0.108 3.870 3.960 0.031 0.000 0.686 112 G HA3 -0.108 3.870 3.960 0.031 0.000 0.686 112 G C -1.004 173.811 174.900 -0.142 0.000 1.205 112 G CA -0.306 44.560 45.100 -0.390 0.000 0.781 112 G HN 0.168 nan 8.290 nan 0.000 0.648 113 T N 1.613 116.093 114.554 -0.123 0.000 2.847 113 T HA 0.504 4.872 4.350 0.031 0.000 0.291 113 T C -0.107 174.611 174.700 0.030 0.000 0.998 113 T CA -0.451 61.657 62.100 0.014 0.000 0.967 113 T CB 1.536 70.474 68.868 0.116 0.000 0.954 113 T HN 1.029 nan 8.240 nan 0.000 0.441 114 L N 5.735 126.961 121.223 0.004 0.000 2.315 114 L HA 0.535 4.894 4.340 0.031 0.000 0.283 114 L C -0.700 176.209 176.870 0.065 0.000 1.089 114 L CA 0.035 54.886 54.840 0.018 0.000 0.833 114 L CB 0.352 42.397 42.059 -0.024 0.000 1.170 114 L HN 0.413 nan 8.230 nan 0.000 0.442 115 V N 4.410 124.411 119.914 0.144 0.000 2.398 115 V HA 0.495 4.633 4.120 0.031 0.000 0.286 115 V C 0.108 176.272 176.094 0.116 0.000 1.026 115 V CA -0.495 61.888 62.300 0.138 0.000 0.868 115 V CB 1.627 33.571 31.823 0.201 0.000 0.982 115 V HN 0.824 nan 8.190 nan 0.000 0.443 116 T N 4.262 118.859 114.554 0.072 0.000 2.791 116 T HA 0.392 4.761 4.350 0.031 0.000 0.288 116 T C -0.451 174.312 174.700 0.105 0.000 0.999 116 T CA -0.290 61.857 62.100 0.078 0.000 0.952 116 T CB 1.493 70.366 68.868 0.008 0.000 0.938 116 T HN 0.572 nan 8.240 nan 0.000 0.444 117 V N 3.433 123.423 119.914 0.127 0.000 2.350 117 V HA 0.845 4.983 4.120 0.031 0.000 0.276 117 V C -0.418 175.767 176.094 0.152 0.000 1.028 117 V CA 0.142 62.515 62.300 0.121 0.000 0.860 117 V CB 0.841 32.722 31.823 0.096 0.000 0.990 117 V HN 0.863 nan 8.190 nan 0.000 0.453 118 S N 4.235 120.037 115.700 0.170 0.000 2.552 118 S HA 0.715 5.204 4.470 0.031 0.000 0.272 118 S C 0.488 175.165 174.600 0.128 0.000 1.150 118 S CA 0.070 58.377 58.200 0.178 0.000 0.849 118 S CB 1.866 65.271 63.200 0.342 0.000 1.113 118 S HN 1.537 nan 8.310 nan 0.000 0.458 119 A N 1.658 124.514 122.820 0.059 0.000 2.218 119 A HA 0.670 5.008 4.320 0.031 0.000 0.209 119 A C 1.054 178.635 177.584 -0.005 0.000 1.168 119 A CA 0.723 52.777 52.037 0.027 0.000 0.804 119 A CB -0.713 18.288 19.000 0.002 0.000 0.834 119 A HN 1.276 nan 8.150 nan 0.000 0.482 120 A N 0.596 123.378 122.820 -0.063 0.000 2.386 120 A HA 0.433 4.772 4.320 0.031 0.000 0.248 120 A C 0.244 177.801 177.584 -0.045 0.000 1.082 120 A CA -0.244 51.655 52.037 -0.230 0.000 0.789 120 A CB 0.116 18.634 19.000 -0.803 0.000 1.025 120 A HN 0.460 nan 8.150 nan 0.000 0.490 121 K N 1.181 121.552 120.400 -0.047 0.000 2.270 121 K HA 0.265 4.603 4.320 0.031 0.000 0.276 121 K C -0.226 176.512 176.600 0.231 0.000 1.023 121 K CA -0.036 56.301 56.287 0.082 0.000 0.955 121 K CB 0.568 33.093 32.500 0.042 0.000 0.975 121 K HN 0.671 nan 8.250 nan 0.000 0.471 122 T N 2.795 117.508 114.554 0.266 0.000 2.829 122 T HA 0.043 4.412 4.350 0.031 0.000 0.293 122 T C -0.132 174.728 174.700 0.266 0.000 0.970 122 T CA 0.230 62.521 62.100 0.318 0.000 1.168 122 T CB 0.103 69.102 68.868 0.218 0.000 0.911 122 T HN 0.437 nan 8.240 nan 0.000 0.535 123 T N 6.779 121.529 114.554 0.327 0.000 2.841 123 T HA 0.465 4.833 4.350 0.031 0.000 0.285 123 T C -2.569 172.253 174.700 0.204 0.000 0.991 123 T CA -1.495 60.741 62.100 0.225 0.000 0.966 123 T CB 1.786 70.763 68.868 0.183 0.000 0.962 123 T HN 0.228 nan 8.240 nan 0.000 0.438 124 P HA 0.301 nan 4.420 nan 0.000 0.274 124 P C -2.568 174.717 177.300 -0.025 0.000 1.237 124 P CA -1.652 61.475 63.100 0.045 0.000 0.793 124 P CB -0.347 31.400 31.700 0.078 0.000 0.977 125 P HA 0.126 nan 4.420 nan 0.000 0.277 125 P C -0.723 176.534 177.300 -0.071 0.000 1.240 125 P CA -0.033 63.032 63.100 -0.057 0.000 0.798 125 P CB 0.588 32.157 31.700 -0.218 0.000 0.979 126 S N 0.817 116.484 115.700 -0.054 0.000 2.433 126 S HA 0.372 4.861 4.470 0.031 0.000 0.310 126 S C -0.130 174.193 174.600 -0.461 0.000 1.097 126 S CA -0.573 57.480 58.200 -0.245 0.000 1.103 126 S CB 0.567 63.701 63.200 -0.109 0.000 0.992 126 S HN 0.173 nan 8.310 nan 0.000 0.469 127 V N 4.912 124.471 119.914 -0.591 0.000 2.370 127 V HA 0.438 4.576 4.120 0.031 0.000 0.283 127 V C -1.260 174.488 176.094 -0.576 0.000 1.023 127 V CA -0.609 61.429 62.300 -0.437 0.000 0.857 127 V CB 0.524 32.199 31.823 -0.246 0.000 0.985 127 V HN 0.826 nan 8.190 nan 0.000 0.443 128 Y N 6.004 126.316 120.300 0.021 0.000 2.350 128 Y HA 0.494 5.061 4.550 0.030 0.000 0.338 128 Y C -2.194 173.733 175.900 0.045 0.000 0.961 128 Y CA -2.843 55.277 58.100 0.033 0.000 1.100 128 Y CB 2.252 40.736 38.460 0.039 0.000 1.179 128 Y HN 0.444 nan 8.280 nan 0.000 0.454 129 P HA 0.158 nan 4.420 nan 0.000 0.276 129 P C -0.918 176.476 177.300 0.156 0.000 1.235 129 P CA 0.036 63.227 63.100 0.152 0.000 0.772 129 P CB 1.252 33.035 31.700 0.138 0.000 0.871 130 L N 2.883 124.192 121.223 0.143 0.000 2.294 130 L HA 0.647 5.005 4.340 0.031 0.000 0.283 130 L C 0.397 177.297 176.870 0.051 0.000 1.015 130 L CA -0.631 54.271 54.840 0.104 0.000 0.831 130 L CB 1.466 43.590 42.059 0.108 0.000 1.217 130 L HN 0.382 nan 8.230 nan 0.000 0.420 131 A N 4.265 127.122 122.820 0.063 0.000 2.356 131 A HA 0.959 5.298 4.320 0.031 0.000 0.323 131 A C -2.274 175.348 177.584 0.063 0.000 1.119 131 A CA -1.157 50.909 52.037 0.049 0.000 0.790 131 A CB 0.627 19.752 19.000 0.208 0.000 1.273 131 A HN 0.543 nan 8.150 nan 0.000 0.452 141 M N 1.978 121.591 119.600 0.021 0.000 2.465 141 M HA 0.607 5.106 4.480 0.031 0.000 0.316 141 M C -1.035 175.273 176.300 0.012 0.000 1.121 141 M CA -0.812 54.497 55.300 0.014 0.000 0.934 141 M CB 2.079 34.678 32.600 -0.003 0.000 1.692 141 M HN 0.423 nan 8.290 nan 0.000 0.444 142 V N 2.523 122.440 119.914 0.005 0.000 2.417 142 V HA 0.469 4.608 4.120 0.031 0.000 0.291 142 V C -0.499 175.525 176.094 -0.117 0.000 1.024 142 V CA -0.114 62.174 62.300 -0.019 0.000 0.861 142 V CB 1.994 33.851 31.823 0.057 0.000 0.985 142 V HN 0.877 nan 8.190 nan 0.000 0.436 143 T N 8.553 123.038 114.554 -0.116 0.000 2.749 143 T HA 0.544 4.913 4.350 0.031 0.000 0.295 143 T C -0.436 174.127 174.700 -0.229 0.000 0.936 143 T CA -0.012 61.996 62.100 -0.153 0.000 1.060 143 T CB 0.672 69.494 68.868 -0.076 0.000 0.904 143 T HN 0.396 nan 8.240 nan 0.000 0.500 144 L N 2.859 123.883 121.223 -0.331 0.000 2.334 144 L HA 0.827 5.186 4.340 0.031 0.000 0.272 144 L C 0.749 177.505 176.870 -0.190 0.000 1.020 144 L CA -0.133 54.498 54.840 -0.347 0.000 0.812 144 L CB 1.728 43.470 42.059 -0.527 0.000 1.264 144 L HN 0.773 nan 8.230 nan 0.000 0.439 145 G N -0.620 108.188 108.800 0.012 0.000 2.816 145 G HA2 0.612 4.591 3.960 0.031 0.000 0.288 145 G HA3 0.612 4.591 3.960 0.031 0.000 0.288 145 G C -1.841 173.293 174.900 0.391 0.000 1.334 145 G CA -0.439 44.779 45.100 0.196 0.000 0.978 145 G HN 0.649 nan 8.290 nan 0.000 0.493 146 c N 0.346 119.165 118.600 0.365 0.000 2.833 146 c HA 0.510 5.098 4.570 0.031 0.000 0.383 146 c C -1.122 173.082 174.090 0.190 0.000 1.058 146 c CA -0.787 55.685 56.329 0.239 0.000 1.259 146 c CB 0.028 42.603 42.510 0.108 0.000 1.726 146 c HN 0.785 nan 8.230 nan 0.000 0.484 147 L N 7.043 128.374 121.223 0.180 0.000 2.265 147 L HA 0.723 5.081 4.340 0.031 0.000 0.288 147 L C -0.520 176.455 176.870 0.176 0.000 1.058 147 L CA 0.289 55.250 54.840 0.202 0.000 0.809 147 L CB 1.345 43.554 42.059 0.250 0.000 1.179 147 L HN 0.501 nan 8.230 nan 0.000 0.429 148 V N 5.896 125.907 119.914 0.161 0.000 2.284 148 V HA 0.445 4.584 4.120 0.031 0.000 0.274 148 V C -0.040 176.202 176.094 0.247 0.000 1.023 148 V CA -0.683 61.693 62.300 0.126 0.000 0.808 148 V CB 0.764 32.620 31.823 0.057 0.000 1.035 148 V HN 0.763 nan 8.190 nan 0.000 0.445 149 K N 2.853 123.396 120.400 0.238 0.000 2.259 149 K HA 0.675 5.014 4.320 0.031 0.000 0.252 149 K C 0.713 177.449 176.600 0.227 0.000 0.936 149 K CA 0.141 56.578 56.287 0.251 0.000 0.810 149 K CB 1.767 34.436 32.500 0.282 0.000 1.143 149 K HN 0.861 nan 8.250 nan 0.000 0.427 150 G N 2.939 111.830 108.800 0.152 0.000 2.256 150 G HA2 -0.265 3.713 3.960 0.031 0.000 0.272 150 G HA3 -0.265 3.713 3.960 0.031 0.000 0.272 150 G C -0.847 174.134 174.900 0.134 0.000 1.076 150 G CA 0.865 46.025 45.100 0.099 0.000 0.882 150 G HN 0.637 nan 8.290 nan 0.000 0.497 151 Y N -1.968 118.382 120.300 0.083 0.000 2.509 151 Y HA 0.874 5.437 4.550 0.021 0.000 0.341 151 Y C -0.610 175.466 175.900 0.292 0.000 1.038 151 Y CA -3.073 55.045 58.100 0.030 0.000 1.089 151 Y CB 1.596 39.894 38.460 -0.270 0.000 1.241 151 Y HN 0.344 nan 8.280 nan 0.000 0.468 152 F N 4.388 124.490 119.950 0.255 0.000 2.615 152 F HA 0.691 5.240 4.527 0.037 0.000 0.312 152 F C -2.918 173.149 175.800 0.446 0.000 1.119 152 F CA -2.255 55.951 58.000 0.343 0.000 0.979 152 F CB 2.531 41.635 39.000 0.173 0.000 1.266 152 F HN 0.450 nan 8.300 nan 0.000 0.444 153 P HA 0.264 nan 4.420 nan 0.000 0.325 153 P C -1.014 176.261 177.300 -0.043 0.000 1.298 153 P CA -0.333 62.378 63.100 -0.648 0.000 0.771 153 P CB 1.054 32.249 31.700 -0.840 0.000 1.389 154 E N 0.136 120.137 120.200 -0.332 0.000 2.408 154 E HA 0.201 4.569 4.350 0.031 0.000 0.259 154 E C -1.824 174.713 176.600 -0.105 0.000 1.110 154 E CA -0.841 55.431 56.400 -0.213 0.000 0.929 154 E CB -0.445 29.006 29.700 -0.414 0.000 0.971 154 E HN 0.406 nan 8.360 nan 0.000 0.438 155 P HA 0.362 nan 4.420 nan 0.000 0.292 155 P C -0.864 176.422 177.300 -0.024 0.000 1.304 155 P CA -0.676 62.399 63.100 -0.042 0.000 0.848 155 P CB 1.146 32.812 31.700 -0.057 0.000 1.260 156 V N -0.532 119.320 119.914 -0.104 0.000 2.656 156 V HA 0.470 4.609 4.120 0.031 0.000 0.307 156 V C -0.038 175.985 176.094 -0.118 0.000 1.051 156 V CA -0.362 61.820 62.300 -0.196 0.000 0.893 156 V CB 1.939 33.441 31.823 -0.535 0.000 0.999 156 V HN 0.683 nan 8.190 nan 0.000 0.426 157 T N 4.187 118.678 114.554 -0.104 0.000 2.797 157 T HA 0.674 5.042 4.350 0.031 0.000 0.279 157 T C -1.042 173.596 174.700 -0.103 0.000 0.991 157 T CA -0.324 61.729 62.100 -0.079 0.000 0.979 157 T CB 1.106 69.939 68.868 -0.059 0.000 0.943 157 T HN 0.392 nan 8.240 nan 0.000 0.444 158 V N 5.899 125.759 119.914 -0.091 0.000 2.409 158 V HA 0.601 4.740 4.120 0.031 0.000 0.291 158 V C 0.497 176.512 176.094 -0.132 0.000 1.020 158 V CA -0.824 61.387 62.300 -0.148 0.000 0.848 158 V CB 1.491 33.241 31.823 -0.121 0.000 0.990 158 V HN 1.092 nan 8.190 nan 0.000 0.430 159 T N 0.449 114.883 114.554 -0.198 0.000 2.912 159 T HA 0.685 5.054 4.350 0.031 0.000 0.288 159 T C -1.211 173.331 174.700 -0.263 0.000 1.030 159 T CA -0.659 61.369 62.100 -0.119 0.000 1.020 159 T CB 1.593 70.431 68.868 -0.051 0.000 1.056 159 T HN 0.448 nan 8.240 nan 0.000 0.480 160 W N 1.365 122.646 121.300 -0.030 0.000 2.376 160 W HA 0.530 5.204 4.660 0.023 0.000 0.312 160 W C 0.659 177.168 176.519 -0.017 0.000 1.060 160 W CA -0.418 56.911 57.345 -0.026 0.000 1.221 160 W CB 0.446 29.883 29.460 -0.038 0.000 1.281 160 W HN 0.933 nan 8.180 nan 0.000 0.456 161 N N 2.621 121.426 118.700 0.175 0.000 2.735 161 N HA -0.286 4.472 4.740 0.031 0.000 0.248 161 N C 0.299 175.847 175.510 0.062 0.000 1.083 161 N CA 0.914 54.031 53.050 0.112 0.000 0.703 161 N CB -0.958 37.609 38.487 0.132 0.000 1.005 161 N HN 0.530 nan 8.380 nan 0.000 0.550 162 S N -1.419 114.296 115.700 0.025 0.000 3.706 162 S HA -0.173 4.315 4.470 0.031 0.000 0.363 162 S C 1.046 175.661 174.600 0.025 0.000 0.999 162 S CA 1.765 59.970 58.200 0.008 0.000 1.143 162 S CB -1.613 61.590 63.200 0.005 0.000 0.902 162 S HN 1.509 nan 8.310 nan 0.000 0.476 163 G N -0.657 108.172 108.800 0.048 0.000 2.160 163 G HA2 -0.292 3.687 3.960 0.031 0.000 0.251 163 G HA3 -0.292 3.687 3.960 0.031 0.000 0.251 163 G C 0.619 175.551 174.900 0.053 0.000 1.008 163 G CA 0.798 45.931 45.100 0.054 0.000 0.724 163 G HN 1.124 nan 8.290 nan 0.000 0.514 164 S N -0.883 114.857 115.700 0.066 0.000 2.470 164 S HA 0.252 4.741 4.470 0.031 0.000 0.222 164 S C 1.567 176.195 174.600 0.047 0.000 1.024 164 S CA 0.447 58.677 58.200 0.050 0.000 0.931 164 S CB 0.133 63.363 63.200 0.051 0.000 0.791 164 S HN 0.402 nan 8.310 nan 0.000 0.513 165 L N 2.752 124.018 121.223 0.072 0.000 2.978 165 L HA 0.220 4.578 4.340 0.031 0.000 0.239 165 L C 0.959 177.823 176.870 -0.009 0.000 1.293 165 L CA -0.174 54.683 54.840 0.028 0.000 1.085 165 L CB -0.108 41.970 42.059 0.033 0.000 1.432 165 L HN 0.228 nan 8.230 nan 0.000 0.512 166 S N -3.017 112.686 115.700 0.006 0.000 2.942 166 S HA -0.009 4.480 4.470 0.031 0.000 0.244 166 S C 1.457 176.012 174.600 -0.075 0.000 1.011 166 S CA 0.317 58.505 58.200 -0.020 0.000 1.102 166 S CB 0.327 63.529 63.200 0.003 0.000 0.812 166 S HN 0.390 nan 8.310 nan 0.000 0.486 167 S N 1.233 116.875 115.700 -0.097 0.000 2.370 167 S HA 0.310 4.799 4.470 0.031 0.000 0.214 167 S C 1.591 176.085 174.600 -0.176 0.000 1.033 167 S CA 0.584 58.719 58.200 -0.109 0.000 0.941 167 S CB -0.640 62.514 63.200 -0.077 0.000 0.886 167 S HN 0.681 nan 8.310 nan 0.000 0.521 168 G N 1.804 110.482 108.800 -0.204 0.000 3.678 168 G HA2 0.442 4.421 3.960 0.031 0.000 0.287 168 G HA3 0.442 4.421 3.960 0.031 0.000 0.287 168 G C -0.441 174.222 174.900 -0.394 0.000 1.280 168 G CA -0.173 44.776 45.100 -0.253 0.000 1.118 168 G HN 0.338 nan 8.290 nan 0.000 0.563 169 V N 1.371 121.006 119.914 -0.466 0.000 2.481 169 V HA 0.374 4.512 4.120 0.031 0.000 0.286 169 V C -0.459 175.263 176.094 -0.621 0.000 1.042 169 V CA -0.761 61.266 62.300 -0.454 0.000 0.928 169 V CB 1.282 32.961 31.823 -0.239 0.000 0.986 169 V HN 0.393 nan 8.190 nan 0.000 0.462 170 H N 2.303 121.243 119.070 -0.217 0.000 2.854 170 H HA 0.305 4.876 4.556 0.025 0.000 0.275 170 H C -0.453 174.564 175.328 -0.518 0.000 1.198 170 H CA -0.400 55.418 56.048 -0.382 0.000 1.489 170 H CB 1.512 31.006 29.762 -0.446 0.000 1.519 170 H HN 0.545 nan 8.280 nan 0.000 0.503 171 T N 4.208 118.618 114.554 -0.239 0.000 2.743 171 T HA 0.291 4.659 4.350 0.031 0.000 0.293 171 T C 0.366 174.954 174.700 -0.186 0.000 0.945 171 T CA -0.322 61.714 62.100 -0.106 0.000 1.030 171 T CB 0.212 69.104 68.868 0.039 0.000 0.912 171 T HN 0.152 nan 8.240 nan 0.000 0.483 172 F N 3.401 123.424 119.950 0.122 0.000 2.397 172 F HA 0.432 4.977 4.527 0.030 0.000 0.331 172 F C -1.798 174.059 175.800 0.096 0.000 1.090 172 F CA -2.747 55.313 58.000 0.100 0.000 1.065 172 F CB 0.219 39.274 39.000 0.092 0.000 1.184 172 F HN 0.332 nan 8.300 nan 0.000 0.499 173 P HA 0.134 nan 4.420 nan 0.000 0.266 173 P C -0.808 176.614 177.300 0.204 0.000 1.195 173 P CA -0.222 62.989 63.100 0.186 0.000 0.768 173 P CB 0.431 32.222 31.700 0.151 0.000 0.838 174 A N 2.911 125.846 122.820 0.192 0.000 2.386 174 A HA 0.378 4.716 4.320 0.031 0.000 0.248 174 A C -0.218 177.509 177.584 0.238 0.000 1.082 174 A CA -0.291 51.885 52.037 0.232 0.000 0.789 174 A CB 0.326 19.479 19.000 0.256 0.000 1.025 174 A HN 0.450 nan 8.150 nan 0.000 0.490 175 V N 3.358 123.399 119.914 0.211 0.000 2.459 175 V HA 0.534 4.673 4.120 0.031 0.000 0.295 175 V C -0.837 175.302 176.094 0.074 0.000 1.029 175 V CA -0.804 61.580 62.300 0.140 0.000 0.874 175 V CB 1.363 33.228 31.823 0.071 0.000 0.985 175 V HN 0.889 nan 8.190 nan 0.000 0.438 176 L N 6.212 127.422 121.223 -0.022 0.000 2.276 176 L HA 0.641 4.999 4.340 0.031 0.000 0.286 176 L C -0.377 176.382 176.870 -0.185 0.000 1.061 176 L CA 0.420 55.072 54.840 -0.312 0.000 0.807 176 L CB 1.203 43.032 42.059 -0.384 0.000 1.177 176 L HN 0.881 nan 8.230 nan 0.000 0.429 177 Q N 3.094 122.770 119.800 -0.206 0.000 2.269 177 Q HA 0.444 4.803 4.340 0.031 0.000 0.263 177 Q C -0.083 175.828 176.000 -0.149 0.000 0.983 177 Q CA 0.209 55.933 55.803 -0.132 0.000 0.777 177 Q CB 1.421 30.108 28.738 -0.085 0.000 1.273 177 Q HN 0.846 nan 8.270 nan 0.000 0.440 178 S N 3.159 118.779 115.700 -0.133 0.000 3.447 178 S HA -0.234 4.255 4.470 0.031 0.000 0.371 178 S C -0.313 174.168 174.600 -0.197 0.000 0.951 178 S CA 1.062 59.179 58.200 -0.138 0.000 1.269 178 S CB -1.742 61.398 63.200 -0.100 0.000 0.919 178 S HN 0.997 nan 8.310 nan 0.000 0.516 179 D N -1.206 119.031 120.400 -0.271 0.000 3.012 179 D HA -0.162 4.496 4.640 0.031 0.000 0.222 179 D C -0.187 175.872 176.300 -0.401 0.000 1.167 179 D CA 1.768 55.498 54.000 -0.450 0.000 0.854 179 D CB -1.398 39.099 40.800 -0.505 0.000 1.107 179 D HN 0.859 nan 8.370 nan 0.000 0.421 180 L N -0.191 120.870 121.223 -0.271 0.000 2.431 180 L HA 0.481 4.839 4.340 0.031 0.000 0.266 180 L C -0.366 176.323 176.870 -0.302 0.000 0.978 180 L CA -1.072 53.668 54.840 -0.167 0.000 0.822 180 L CB 1.504 43.509 42.059 -0.091 0.000 1.310 180 L HN -0.185 nan 8.230 nan 0.000 0.409 181 Y N 0.659 120.774 120.300 -0.307 0.000 2.352 181 Y HA 0.576 5.151 4.550 0.041 0.000 0.326 181 Y C 0.542 176.164 175.900 -0.462 0.000 1.166 181 Y CA -0.274 57.519 58.100 -0.512 0.000 1.182 181 Y CB 2.098 39.958 38.460 -0.999 0.000 1.216 181 Y HN 0.415 nan 8.280 nan 0.000 0.474 182 T N 4.404 118.974 114.554 0.026 0.000 3.032 182 T HA 0.674 5.042 4.350 0.031 0.000 0.312 182 T C -1.631 173.198 174.700 0.216 0.000 1.078 182 T CA -0.649 61.543 62.100 0.154 0.000 1.028 182 T CB 0.324 69.256 68.868 0.107 0.000 1.091 182 T HN 0.588 nan 8.240 nan 0.000 0.457 183 L N 1.685 123.076 121.223 0.280 0.000 2.301 183 L HA 1.055 5.414 4.340 0.031 0.000 0.249 183 L C -0.685 176.326 176.870 0.234 0.000 1.069 183 L CA -0.793 54.198 54.840 0.252 0.000 0.865 183 L CB 1.555 43.782 42.059 0.280 0.000 1.467 183 L HN 0.526 nan 8.230 nan 0.000 0.419 184 S N -0.689 115.178 115.700 0.278 0.000 2.588 184 S HA 0.802 5.290 4.470 0.031 0.000 0.275 184 S C -1.241 173.628 174.600 0.447 0.000 1.130 184 S CA -0.642 57.739 58.200 0.302 0.000 0.855 184 S CB 1.754 65.087 63.200 0.222 0.000 1.116 184 S HN 0.847 nan 8.310 nan 0.000 0.472 185 S N 1.672 117.619 115.700 0.411 0.000 2.594 185 S HA 0.678 5.166 4.470 0.031 0.000 0.296 185 S C -0.595 174.295 174.600 0.483 0.000 1.124 185 S CA -0.577 57.896 58.200 0.455 0.000 1.011 185 S CB 0.729 64.227 63.200 0.496 0.000 1.016 185 S HN 0.802 nan 8.310 nan 0.000 0.485 186 S N 2.964 118.844 115.700 0.301 0.000 2.608 186 S HA 0.839 5.328 4.470 0.031 0.000 0.291 186 S C -0.633 173.798 174.600 -0.282 0.000 1.146 186 S CA -0.731 57.517 58.200 0.080 0.000 1.043 186 S CB 1.642 64.954 63.200 0.187 0.000 1.037 186 S HN 0.958 nan 8.310 nan 0.000 0.520 187 V N 1.900 121.476 119.914 -0.563 0.000 2.612 187 V HA 0.543 4.682 4.120 0.031 0.000 0.301 187 V C -0.907 174.912 176.094 -0.457 0.000 1.059 187 V CA -0.193 61.663 62.300 -0.739 0.000 0.886 187 V CB 1.941 32.868 31.823 -1.493 0.000 1.007 187 V HN 1.113 nan 8.190 nan 0.000 0.426 188 T N 6.858 121.242 114.554 -0.283 0.000 2.744 188 T HA 0.630 4.998 4.350 0.031 0.000 0.291 188 T C -0.330 174.272 174.700 -0.163 0.000 0.957 188 T CA -0.172 61.820 62.100 -0.179 0.000 1.002 188 T CB 1.076 69.896 68.868 -0.081 0.000 0.919 188 T HN 1.073 nan 8.240 nan 0.000 0.468 189 V N 2.200 122.030 119.914 -0.140 0.000 2.914 189 V HA 0.743 4.881 4.120 0.031 0.000 0.314 189 V C -3.002 173.083 176.094 -0.016 0.000 1.084 189 V CA -3.448 58.806 62.300 -0.077 0.000 0.963 189 V CB 1.608 33.388 31.823 -0.071 0.000 1.025 189 V HN 0.435 nan 8.190 nan 0.000 0.432 190 P HA 0.081 nan 4.420 nan 0.000 0.266 190 P C 0.924 178.269 177.300 0.075 0.000 1.193 190 P CA 0.476 63.596 63.100 0.033 0.000 0.770 190 P CB 0.733 32.451 31.700 0.029 0.000 0.836 191 S N 1.562 117.307 115.700 0.076 0.000 2.423 191 S HA -0.116 4.373 4.470 0.031 0.000 0.231 191 S C 1.801 176.461 174.600 0.100 0.000 1.014 191 S CA 1.639 59.905 58.200 0.110 0.000 0.965 191 S CB -0.735 62.514 63.200 0.083 0.000 0.785 191 S HN 0.601 nan 8.310 nan 0.000 0.495 192 S N 0.761 116.502 115.700 0.068 0.000 2.402 192 S HA -0.113 4.375 4.470 0.031 0.000 0.229 192 S C 2.030 176.665 174.600 0.059 0.000 1.021 192 S CA 1.527 59.757 58.200 0.049 0.000 0.974 192 S CB -1.234 61.986 63.200 0.034 0.000 0.800 192 S HN 0.763 nan 8.310 nan 0.000 0.484 193 T N -3.126 111.482 114.554 0.090 0.000 2.851 193 T HA 0.027 4.395 4.350 0.031 0.000 0.262 193 T C 0.244 175.044 174.700 0.167 0.000 1.043 193 T CA 0.155 62.319 62.100 0.107 0.000 1.140 193 T CB -0.528 68.404 68.868 0.107 0.000 0.872 193 T HN 0.562 nan 8.240 nan 0.000 0.446 194 W N 3.446 124.751 121.300 0.008 0.000 2.520 194 W HA 0.523 5.204 4.660 0.034 0.000 0.323 194 W C -2.314 174.213 176.519 0.015 0.000 1.062 194 W CA -2.568 54.786 57.345 0.015 0.000 1.215 194 W CB 2.053 31.522 29.460 0.014 0.000 1.340 194 W HN -0.074 nan 8.180 nan 0.000 0.516 195 P HA -0.033 nan 4.420 nan 0.000 0.257 195 P C 1.151 178.194 177.300 -0.427 0.000 1.281 195 P CA 0.807 63.213 63.100 -1.156 0.000 0.826 195 P CB 0.183 31.110 31.700 -1.288 0.000 1.237 196 S N -0.532 115.047 115.700 -0.202 0.000 2.370 196 S HA -0.138 4.350 4.470 0.031 0.000 0.226 196 S C 0.695 175.272 174.600 -0.038 0.000 1.033 196 S CA 0.904 59.047 58.200 -0.095 0.000 1.011 196 S CB -0.823 62.349 63.200 -0.047 0.000 0.852 196 S HN 0.172 nan 8.310 nan 0.000 0.457 197 E N 0.998 121.209 120.200 0.018 0.000 2.179 197 E HA 0.514 4.882 4.350 0.031 0.000 0.275 197 E C -0.545 176.137 176.600 0.136 0.000 0.945 197 E CA -0.311 56.128 56.400 0.066 0.000 0.792 197 E CB 1.644 31.390 29.700 0.078 0.000 1.125 197 E HN 0.147 nan 8.360 nan 0.000 0.397 198 T N 1.452 116.080 114.554 0.124 0.000 2.930 198 T HA 0.265 4.633 4.350 0.031 0.000 0.306 198 T C -0.590 174.248 174.700 0.231 0.000 1.045 198 T CA -0.332 61.872 62.100 0.174 0.000 1.134 198 T CB 0.225 69.162 68.868 0.115 0.000 0.961 198 T HN 0.158 nan 8.240 nan 0.000 0.545 199 V N 5.211 125.310 119.914 0.308 0.000 2.483 199 V HA 0.486 4.625 4.120 0.031 0.000 0.297 199 V C 0.025 176.273 176.094 0.258 0.000 1.027 199 V CA -0.712 61.760 62.300 0.287 0.000 0.855 199 V CB 2.160 34.140 31.823 0.262 0.000 0.995 199 V HN 1.044 nan 8.190 nan 0.000 0.424 200 T N 3.423 118.099 114.554 0.203 0.000 2.841 200 T HA 0.272 4.641 4.350 0.031 0.000 0.285 200 T C -0.601 174.043 174.700 -0.093 0.000 0.991 200 T CA -0.309 61.833 62.100 0.070 0.000 0.966 200 T CB 1.365 70.254 68.868 0.034 0.000 0.962 200 T HN 0.777 nan 8.240 nan 0.000 0.438 201 c N 5.064 123.471 118.600 -0.322 0.000 2.265 201 c HA 0.500 5.088 4.570 0.031 0.000 0.332 201 c C 0.025 173.842 174.090 -0.455 0.000 1.248 201 c CA -0.859 55.005 56.329 -0.775 0.000 1.727 201 c CB -1.878 40.070 42.510 -0.937 0.000 2.348 201 c HN 0.907 nan 8.230 nan 0.000 0.519 202 N N 4.031 122.478 118.700 -0.420 0.000 2.422 202 N HA 0.564 5.322 4.740 0.031 0.000 0.266 202 N C -1.143 174.215 175.510 -0.253 0.000 1.007 202 N CA -0.454 52.444 53.050 -0.254 0.000 0.941 202 N CB 1.588 39.971 38.487 -0.174 0.000 1.115 202 N HN 0.468 nan 8.380 nan 0.000 0.492 203 V N 1.165 120.959 119.914 -0.200 0.000 2.487 203 V HA 0.786 4.924 4.120 0.031 0.000 0.298 203 V C -0.439 175.575 176.094 -0.133 0.000 1.028 203 V CA -0.836 61.354 62.300 -0.184 0.000 0.860 203 V CB 1.385 33.089 31.823 -0.198 0.000 0.991 203 V HN 0.779 nan 8.190 nan 0.000 0.427 204 A N 3.205 125.954 122.820 -0.117 0.000 2.330 204 A HA 0.716 5.055 4.320 0.031 0.000 0.313 204 A C -0.763 176.795 177.584 -0.044 0.000 1.124 204 A CA -0.478 51.515 52.037 -0.074 0.000 0.774 204 A CB 0.851 19.809 19.000 -0.071 0.000 1.198 204 A HN 0.976 nan 8.150 nan 0.000 0.465 205 H N 4.850 123.834 119.070 -0.145 0.000 2.866 205 H HA 0.288 4.860 4.556 0.027 0.000 0.287 205 H C -2.303 172.975 175.328 -0.084 0.000 1.106 205 H CA -1.878 54.080 56.048 -0.150 0.000 1.396 205 H CB 1.820 31.481 29.762 -0.169 0.000 1.469 205 H HN 0.381 nan 8.280 nan 0.000 0.500 206 P HA -0.131 nan 4.420 nan 0.000 0.216 206 P C 1.371 178.499 177.300 -0.286 0.000 1.150 206 P CA 1.634 64.596 63.100 -0.230 0.000 0.837 206 P CB 0.232 31.832 31.700 -0.167 0.000 0.786 207 A N 0.182 122.699 122.820 -0.504 0.000 1.902 207 A HA -0.167 4.171 4.320 0.031 0.000 0.217 207 A C 2.226 179.704 177.584 -0.176 0.000 1.181 207 A CA 2.361 54.203 52.037 -0.324 0.000 0.623 207 A CB -1.456 17.348 19.000 -0.326 0.000 0.818 207 A HN 0.362 nan 8.150 nan 0.000 0.443 208 S N -1.839 113.754 115.700 -0.177 0.000 2.575 208 S HA 0.210 4.699 4.470 0.031 0.000 0.215 208 S C 0.638 175.249 174.600 0.018 0.000 0.966 208 S CA 0.707 58.935 58.200 0.048 0.000 0.911 208 S CB -0.315 63.042 63.200 0.261 0.000 0.780 208 S HN 0.730 nan 8.310 nan 0.000 0.514 209 S N 1.274 116.946 115.700 -0.047 0.000 3.631 209 S HA -0.125 4.364 4.470 0.031 0.000 0.366 209 S C -0.032 174.566 174.600 -0.002 0.000 0.993 209 S CA 0.925 59.106 58.200 -0.032 0.000 1.167 209 S CB -2.165 61.021 63.200 -0.024 0.000 0.909 209 S HN 0.786 nan 8.310 nan 0.000 0.478 210 T N 2.054 116.621 114.554 0.022 0.000 2.823 210 T HA 0.540 4.908 4.350 0.031 0.000 0.279 210 T C -0.065 174.635 174.700 0.001 0.000 0.998 210 T CA -0.644 61.472 62.100 0.026 0.000 0.994 210 T CB 1.620 70.524 68.868 0.061 0.000 0.960 210 T HN 0.169 nan 8.240 nan 0.000 0.448 211 K N 1.969 122.356 120.400 -0.021 0.000 2.397 211 K HA 0.683 5.021 4.320 0.031 0.000 0.253 211 K C -1.127 175.441 176.600 -0.054 0.000 0.932 211 K CA -0.913 55.348 56.287 -0.043 0.000 0.795 211 K CB 2.216 34.690 32.500 -0.042 0.000 1.159 211 K HN 0.498 nan 8.250 nan 0.000 0.424 212 V N -0.627 119.239 119.914 -0.080 0.000 2.577 212 V HA 0.474 4.613 4.120 0.031 0.000 0.303 212 V C -1.074 174.955 176.094 -0.109 0.000 1.042 212 V CA -0.953 61.293 62.300 -0.090 0.000 0.872 212 V CB 1.895 33.653 31.823 -0.109 0.000 0.998 212 V HN 0.598 nan 8.190 nan 0.000 0.423 213 D N 3.469 123.816 120.400 -0.089 0.000 2.349 213 D HA 0.514 5.172 4.640 0.031 0.000 0.232 213 D C -0.591 175.662 176.300 -0.078 0.000 1.071 213 D CA -0.292 53.653 54.000 -0.092 0.000 0.832 213 D CB 2.347 43.111 40.800 -0.060 0.000 1.086 213 D HN 0.533 nan 8.370 nan 0.000 0.504 214 K N 1.756 122.095 120.400 -0.101 0.000 2.425 214 K HA 0.183 4.521 4.320 0.031 0.000 0.259 214 K C -0.386 176.204 176.600 -0.016 0.000 0.978 214 K CA -0.657 55.595 56.287 -0.059 0.000 0.883 214 K CB 1.170 33.624 32.500 -0.076 0.000 1.110 214 K HN 0.107 nan 8.250 nan 0.000 0.436 215 K N 4.061 124.482 120.400 0.036 0.000 2.322 215 K HA 0.197 4.535 4.320 0.031 0.000 0.283 215 K C -0.524 176.165 176.600 0.149 0.000 1.042 215 K CA -0.444 55.902 56.287 0.098 0.000 0.958 215 K CB 0.446 33.004 32.500 0.096 0.000 0.984 215 K HN 0.445 nan 8.250 nan 0.000 0.473 216 I N 5.148 125.852 120.570 0.223 0.000 2.365 216 I HA 0.104 4.292 4.170 0.031 0.000 0.291 216 I C -0.367 176.018 176.117 0.448 0.000 1.004 216 I CA -0.227 61.236 61.300 0.273 0.000 1.311 216 I CB 1.464 39.583 38.000 0.198 0.000 1.401 216 I HN 0.349 nan 8.210 nan 0.000 0.491 217 V N 4.635 124.791 119.914 0.405 0.000 2.876 217 V HA 0.754 4.893 4.120 0.031 0.000 0.312 217 V C -2.516 173.824 176.094 0.409 0.000 1.085 217 V CA -1.992 60.531 62.300 0.371 0.000 0.945 217 V CB 1.188 33.119 31.823 0.181 0.000 1.017 217 V HN 0.531 nan 8.190 nan 0.000 0.428 218 P HA 0.000 nan 4.420 nan 0.000 0.216 218 P CA 0.000 63.209 63.100 0.181 0.000 0.800 218 P CB 0.000 31.638 31.700 -0.103 0.000 0.726