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 3i7y_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHAIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.607 176.600 0.012 0.000 0.988 1 K CA 0.000 56.293 56.287 0.009 0.000 0.838 1 K CB 0.000 32.506 32.500 0.010 0.000 1.064 2 E N 1.672 121.881 120.200 0.015 0.000 2.255 2 E HA 0.210 4.563 4.350 0.005 0.000 0.256 2 E C -1.053 175.563 176.600 0.027 0.000 0.887 2 E CA -0.565 55.846 56.400 0.019 0.000 0.782 2 E CB 1.417 31.127 29.700 0.017 0.000 1.214 2 E HN 0.598 nan 8.360 nan 0.000 0.417 3 T N 1.237 115.809 114.554 0.029 0.000 2.856 3 T HA 0.104 4.457 4.350 0.005 0.000 0.329 3 T C 1.339 176.068 174.700 0.049 0.000 1.094 3 T CA 0.221 62.341 62.100 0.034 0.000 1.112 3 T CB 1.386 70.273 68.868 0.032 0.000 1.009 3 T HN 0.513 nan 8.240 nan 0.000 0.550 4 A N 2.454 125.305 122.820 0.051 0.000 1.908 4 A HA 0.148 4.471 4.320 0.005 0.000 0.218 4 A C 2.733 180.380 177.584 0.105 0.000 1.181 4 A CA 1.947 54.029 52.037 0.075 0.000 0.627 4 A CB -1.542 17.494 19.000 0.060 0.000 0.818 4 A HN 1.348 nan 8.150 nan 0.000 0.445 5 A N -0.293 122.569 122.820 0.070 0.000 1.933 5 A HA 0.171 4.494 4.320 0.005 0.000 0.218 5 A C 2.472 180.132 177.584 0.127 0.000 1.175 5 A CA 2.057 54.138 52.037 0.073 0.000 0.628 5 A CB -0.911 18.102 19.000 0.022 0.000 0.814 5 A HN 1.058 nan 8.150 nan 0.000 0.444 6 A N -0.385 122.490 122.820 0.091 0.000 1.929 6 A HA -0.098 4.225 4.320 0.005 0.000 0.216 6 A C 2.099 179.736 177.584 0.089 0.000 1.176 6 A CA 1.843 53.930 52.037 0.082 0.000 0.628 6 A CB -0.385 18.645 19.000 0.050 0.000 0.816 6 A HN 0.552 nan 8.150 nan 0.000 0.444 7 K N -1.343 119.113 120.400 0.093 0.000 2.057 7 K HA -0.153 4.170 4.320 0.005 0.000 0.207 7 K C 1.773 178.419 176.600 0.076 0.000 1.049 7 K CA 1.642 57.967 56.287 0.063 0.000 0.931 7 K CB -0.349 32.193 32.500 0.069 0.000 0.714 7 K HN 0.382 nan 8.250 nan 0.000 0.440 8 F N 2.245 122.221 119.950 0.044 0.000 2.134 8 F HA -0.171 4.359 4.527 0.005 0.000 0.299 8 F C 1.764 177.605 175.800 0.069 0.000 1.097 8 F CA 1.806 59.876 58.000 0.117 0.000 1.264 8 F CB -0.067 39.026 39.000 0.155 0.000 1.001 8 F HN 0.144 nan 8.300 nan 0.000 0.479 9 E N -0.105 120.276 120.200 0.302 0.000 2.085 9 E HA -0.272 4.081 4.350 0.005 0.000 0.194 9 E C 2.339 178.950 176.600 0.019 0.000 0.994 9 E CA 1.396 57.905 56.400 0.182 0.000 0.801 9 E CB -0.300 29.499 29.700 0.164 0.000 0.743 9 E HN 0.398 nan 8.360 nan 0.000 0.453 10 R N 0.919 121.410 120.500 -0.016 0.000 2.075 10 R HA -0.160 4.184 4.340 0.005 0.000 0.232 10 R C 2.156 178.383 176.300 -0.121 0.000 1.126 10 R CA 1.554 57.627 56.100 -0.045 0.000 0.963 10 R CB 0.046 30.322 30.300 -0.040 0.000 0.858 10 R HN 0.192 nan 8.270 nan 0.000 0.435 11 Q N -1.288 118.307 119.800 -0.342 0.000 2.172 11 Q HA -0.101 4.242 4.340 0.005 0.000 0.200 11 Q C 1.089 176.408 176.000 -1.134 0.000 0.964 11 Q CA 1.017 56.385 55.803 -0.724 0.000 0.855 11 Q CB 0.303 28.454 28.738 -0.978 0.000 0.918 11 Q HN 0.614 nan 8.270 nan 0.000 0.444 12 H N -2.106 116.631 119.070 -0.555 0.000 3.241 12 H HA 0.238 4.797 4.556 0.005 0.000 0.260 12 H C 0.283 175.486 175.328 -0.209 0.000 1.084 12 H CA -0.063 55.584 56.048 -0.667 0.000 1.203 12 H CB 0.741 29.872 29.762 -1.051 0.000 1.524 12 H HN 0.108 nan 8.280 nan 0.000 0.521 13 M N 1.582 121.190 119.600 0.013 0.000 2.249 13 M HA 0.199 4.682 4.480 0.005 0.000 0.351 13 M C -0.411 175.941 176.300 0.085 0.000 1.180 13 M CA 0.112 55.466 55.300 0.090 0.000 1.127 13 M CB 1.132 33.800 32.600 0.114 0.000 1.546 13 M HN 0.017 nan 8.290 nan 0.000 0.461 14 D N 0.780 121.184 120.400 0.006 0.000 2.411 14 D HA 0.278 4.921 4.640 0.005 0.000 0.239 14 D C -0.246 176.060 176.300 0.009 0.000 1.307 14 D CA -0.052 53.916 54.000 -0.053 0.000 0.930 14 D CB 0.760 41.444 40.800 -0.193 0.000 1.395 14 D HN 0.442 nan 8.370 nan 0.000 0.536 15 S N -0.012 115.712 115.700 0.041 0.000 2.548 15 S HA -0.054 4.419 4.470 0.005 0.000 0.215 15 S C 1.970 176.612 174.600 0.069 0.000 0.976 15 S CA 0.524 58.763 58.200 0.065 0.000 0.908 15 S CB 0.224 63.456 63.200 0.054 0.000 0.781 15 S HN 0.548 nan 8.310 nan 0.000 0.519 16 S N 1.912 117.647 115.700 0.059 0.000 2.423 16 S HA -0.062 4.411 4.470 0.005 0.000 0.231 16 S C 1.041 175.679 174.600 0.063 0.000 1.014 16 S CA 0.926 59.154 58.200 0.048 0.000 0.965 16 S CB -0.638 62.577 63.200 0.026 0.000 0.785 16 S HN 0.561 nan 8.310 nan 0.000 0.495 17 T N -0.846 113.778 114.554 0.116 0.000 2.924 17 T HA 0.644 4.997 4.350 0.005 0.000 0.291 17 T C 0.682 175.431 174.700 0.082 0.000 1.045 17 T CA -0.207 61.941 62.100 0.081 0.000 1.015 17 T CB 1.838 70.744 68.868 0.064 0.000 1.103 17 T HN 0.182 nan 8.240 nan 0.000 0.496 18 S N -0.236 115.443 115.700 -0.036 0.000 2.524 18 S HA 0.594 5.067 4.470 0.005 0.000 0.216 18 S C 0.672 175.138 174.600 -0.224 0.000 0.987 18 S CA -0.034 58.136 58.200 -0.050 0.000 0.909 18 S CB -0.213 62.964 63.200 -0.039 0.000 0.781 18 S HN 1.468 nan 8.310 nan 0.000 0.521 19 A N 0.365 122.903 122.820 -0.470 0.000 2.599 19 A HA 0.751 5.074 4.320 0.005 0.000 0.294 19 A C -0.625 176.485 177.584 -0.791 0.000 1.055 19 A CA -0.482 51.126 52.037 -0.715 0.000 0.683 19 A CB 0.136 18.929 19.000 -0.344 0.000 1.278 19 A HN 0.974 nan 8.150 nan 0.000 0.412 20 A N 1.226 123.499 122.820 -0.912 0.000 2.537 20 A HA 0.507 4.830 4.320 0.005 0.000 0.260 20 A C 0.503 177.838 177.584 -0.415 0.000 1.082 20 A CA 0.636 52.112 52.037 -0.935 0.000 0.765 20 A CB -0.604 17.879 19.000 -0.863 0.000 1.019 20 A HN 1.265 nan 8.150 nan 0.000 0.507 21 S N 2.799 118.371 115.700 -0.214 0.000 2.439 21 S HA 0.532 5.005 4.470 0.005 0.000 0.282 21 S C 0.452 175.063 174.600 0.018 0.000 1.170 21 S CA 0.365 58.529 58.200 -0.059 0.000 1.054 21 S CB 0.085 63.283 63.200 -0.003 0.000 0.956 21 S HN 2.297 nan 8.310 nan 0.000 0.490 22 S N 2.757 118.455 115.700 -0.004 0.000 3.849 22 S HA -0.195 4.278 4.470 0.005 0.000 0.654 22 S C 0.825 175.455 174.600 0.051 0.000 1.808 22 S CA 0.151 58.365 58.200 0.024 0.000 1.951 22 S CB -1.549 61.673 63.200 0.036 0.000 0.330 22 S HN 1.402 nan 8.310 nan 0.000 1.627 23 S N -0.070 115.663 115.700 0.054 0.000 2.593 23 S HA 0.217 4.690 4.470 0.005 0.000 0.217 23 S C 0.830 175.490 174.600 0.100 0.000 0.966 23 S CA 0.641 58.885 58.200 0.073 0.000 0.914 23 S CB -0.616 62.615 63.200 0.051 0.000 0.776 23 S HN 0.767 nan 8.310 nan 0.000 0.523 24 N N 0.126 118.884 118.700 0.097 0.000 2.230 24 N HA 0.260 5.003 4.740 0.005 0.000 0.202 24 N C 0.783 176.350 175.510 0.094 0.000 1.119 24 N CA -0.226 52.874 53.050 0.084 0.000 0.851 24 N CB -0.179 38.337 38.487 0.049 0.000 0.990 24 N HN 0.519 nan 8.380 nan 0.000 0.497 25 Y N 0.192 120.491 120.300 -0.002 0.000 2.097 25 Y HA -0.333 4.221 4.550 0.006 0.000 0.282 25 Y C 1.975 177.853 175.900 -0.036 0.000 1.152 25 Y CA 1.714 59.797 58.100 -0.028 0.000 1.136 25 Y CB -0.477 37.967 38.460 -0.027 0.000 0.975 25 Y HN 0.111 nan 8.280 nan 0.000 0.498 26 c N 1.112 119.779 118.600 0.112 0.000 2.435 26 c HA -0.157 4.416 4.570 0.005 0.000 0.279 26 c C 2.471 176.503 174.090 -0.097 0.000 1.321 26 c CA 1.178 57.493 56.329 -0.022 0.000 1.752 26 c CB -1.381 41.226 42.510 0.162 0.000 1.959 26 c HN 0.643 nan 8.230 nan 0.000 0.500 27 N N 0.507 119.229 118.700 0.037 0.000 2.166 27 N HA -0.144 4.599 4.740 0.005 0.000 0.186 27 N C 1.904 177.395 175.510 -0.031 0.000 1.019 27 N CA 1.009 54.113 53.050 0.090 0.000 0.856 27 N CB -0.521 38.029 38.487 0.104 0.000 0.993 27 N HN 0.603 nan 8.380 nan 0.000 0.426 28 Q N 0.059 119.786 119.800 -0.122 0.000 2.062 28 Q HA 0.055 4.399 4.340 0.005 0.000 0.196 28 Q C 1.770 177.608 176.000 -0.271 0.000 0.967 28 Q CA 0.722 56.423 55.803 -0.169 0.000 0.832 28 Q CB 0.039 28.675 28.738 -0.170 0.000 0.899 28 Q HN 0.201 nan 8.270 nan 0.000 0.442 29 M N 0.075 119.382 119.600 -0.488 0.000 2.159 29 M HA -0.114 4.369 4.480 0.005 0.000 0.263 29 M C 2.077 178.199 176.300 -0.296 0.000 1.063 29 M CA 1.111 56.052 55.300 -0.598 0.000 1.110 29 M CB -0.769 31.089 32.600 -1.236 0.000 1.374 29 M HN 0.225 nan 8.290 nan 0.000 0.411 30 M N -0.456 119.010 119.600 -0.224 0.000 2.213 30 M HA -0.171 4.312 4.480 0.005 0.000 0.263 30 M C 2.008 178.253 176.300 -0.092 0.000 1.062 30 M CA 1.379 56.576 55.300 -0.172 0.000 1.105 30 M CB -1.224 31.072 32.600 -0.506 0.000 1.385 30 M HN 0.100 nan 8.290 nan 0.000 0.417 31 K N 1.072 121.424 120.400 -0.079 0.000 2.021 31 K HA -0.039 4.284 4.320 0.005 0.000 0.205 31 K C 2.071 178.644 176.600 -0.046 0.000 1.047 31 K CA 2.010 58.280 56.287 -0.029 0.000 0.943 31 K CB -0.579 31.910 32.500 -0.018 0.000 0.725 31 K HN 0.304 nan 8.250 nan 0.000 0.439 32 S N -0.066 115.582 115.700 -0.087 0.000 2.442 32 S HA -0.059 4.414 4.470 0.005 0.000 0.236 32 S C 1.601 176.159 174.600 -0.071 0.000 1.007 32 S CA 0.537 58.686 58.200 -0.084 0.000 0.965 32 S CB -0.212 62.915 63.200 -0.121 0.000 0.773 32 S HN 0.161 nan 8.310 nan 0.000 0.504 33 R N 1.502 121.962 120.500 -0.067 0.000 2.317 33 R HA 0.263 4.606 4.340 0.005 0.000 0.208 33 R C -0.021 176.262 176.300 -0.028 0.000 0.914 33 R CA 0.045 56.125 56.100 -0.033 0.000 1.060 33 R CB -1.050 29.268 30.300 0.030 0.000 1.015 33 R HN 0.485 nan 8.270 nan 0.000 0.498 34 N N 0.378 119.064 118.700 -0.023 0.000 2.780 34 N HA -0.183 4.560 4.740 0.005 0.000 0.248 34 N C 0.218 175.721 175.510 -0.012 0.000 1.102 34 N CA 0.503 53.548 53.050 -0.009 0.000 0.697 34 N CB -1.517 36.964 38.487 -0.009 0.000 1.028 34 N HN 0.265 nan 8.380 nan 0.000 0.554 35 L N -0.258 120.953 121.223 -0.019 0.000 2.607 35 L HA 0.105 4.448 4.340 0.005 0.000 0.228 35 L C 1.645 178.532 176.870 0.028 0.000 1.123 35 L CA 1.270 56.092 54.840 -0.032 0.000 0.890 35 L CB 0.214 42.220 42.059 -0.089 0.000 1.103 35 L HN 0.341 nan 8.230 nan 0.000 0.468 36 T N -5.812 108.785 114.554 0.072 0.000 3.275 36 T HA 0.107 4.460 4.350 0.005 0.000 0.298 36 T C 1.200 176.025 174.700 0.208 0.000 0.988 36 T CA -0.432 61.768 62.100 0.165 0.000 0.936 36 T CB 0.392 69.396 68.868 0.226 0.000 1.159 36 T HN -0.023 nan 8.240 nan 0.000 0.519 37 K N 1.364 121.834 120.400 0.116 0.000 2.001 37 K HA -0.059 4.264 4.320 0.005 0.000 0.208 37 K C 1.161 177.861 176.600 0.167 0.000 1.048 37 K CA 2.163 58.527 56.287 0.129 0.000 0.932 37 K CB 0.019 32.554 32.500 0.058 0.000 0.715 37 K HN 0.289 nan 8.250 nan 0.000 0.437 38 D N -1.250 119.146 120.400 -0.006 0.000 2.388 38 D HA 0.052 4.695 4.640 0.005 0.000 0.208 38 D C -0.471 175.369 176.300 -0.766 0.000 1.035 38 D CA 0.200 54.097 54.000 -0.172 0.000 0.875 38 D CB 0.589 41.319 40.800 -0.117 0.000 0.984 38 D HN 0.152 nan 8.370 nan 0.000 0.508 39 R N -1.702 118.424 120.500 -0.623 0.000 2.741 39 R HA 0.493 4.836 4.340 0.005 0.000 0.276 39 R C -1.646 174.551 176.300 -0.171 0.000 1.028 39 R CA -0.781 54.881 56.100 -0.729 0.000 0.865 39 R CB 0.350 30.395 30.300 -0.425 0.000 1.268 39 R HN -0.183 nan 8.270 nan 0.000 0.475 40 c N 1.542 120.133 118.600 -0.016 0.000 2.373 40 c HA 0.426 4.999 4.570 0.005 0.000 0.354 40 c C 0.099 174.266 174.090 0.128 0.000 1.249 40 c CA -0.398 56.018 56.329 0.146 0.000 1.784 40 c CB -0.233 42.344 42.510 0.110 0.000 2.408 40 c HN 0.757 nan 8.230 nan 0.000 0.542 41 K N 6.935 127.447 120.400 0.186 0.000 2.412 41 K HA 0.116 4.439 4.320 0.005 0.000 0.284 41 K C -0.949 175.784 176.600 0.222 0.000 1.046 41 K CA -1.147 55.215 56.287 0.125 0.000 0.999 41 K CB 0.645 33.173 32.500 0.048 0.000 0.941 41 K HN 0.388 nan 8.250 nan 0.000 0.474 42 P HA -0.154 nan 4.420 nan 0.000 0.215 42 P C -0.386 177.021 177.300 0.178 0.000 1.157 42 P CA 0.892 64.067 63.100 0.125 0.000 0.868 42 P CB 0.253 31.990 31.700 0.062 0.000 0.788 43 V N -0.239 119.746 119.914 0.119 0.000 2.760 43 V HA 0.507 4.630 4.120 0.005 0.000 0.309 43 V C -0.671 175.426 176.094 0.005 0.000 1.077 43 V CA -0.580 61.771 62.300 0.085 0.000 0.910 43 V CB 1.695 33.556 31.823 0.063 0.000 1.008 43 V HN 0.072 nan 8.190 nan 0.000 0.424 44 N N 1.172 119.829 118.700 -0.073 0.000 2.367 44 N HA 0.597 5.340 4.740 0.005 0.000 0.278 44 N C -1.210 174.095 175.510 -0.342 0.000 1.117 44 N CA -0.249 52.667 53.050 -0.224 0.000 0.867 44 N CB 2.483 40.754 38.487 -0.359 0.000 1.649 44 N HN 0.631 nan 8.380 nan 0.000 0.479 45 T N 2.298 116.558 114.554 -0.490 0.000 2.823 45 T HA 0.551 4.904 4.350 0.005 0.000 0.279 45 T C -1.171 173.046 174.700 -0.805 0.000 0.998 45 T CA -0.131 61.585 62.100 -0.641 0.000 0.994 45 T CB 0.283 68.565 68.868 -0.978 0.000 0.960 45 T HN 0.249 nan 8.240 nan 0.000 0.448 46 F N 1.707 121.475 119.950 -0.303 0.000 2.495 46 F HA 0.585 5.114 4.527 0.004 0.000 0.327 46 F C -0.069 175.515 175.800 -0.360 0.000 1.103 46 F CA -0.992 56.831 58.000 -0.296 0.000 0.949 46 F CB 1.591 40.501 39.000 -0.150 0.000 1.142 46 F HN 0.174 nan 8.300 nan 0.000 0.457 47 V N 3.452 123.287 119.914 -0.131 0.000 2.435 47 V HA 0.264 4.387 4.120 0.005 0.000 0.290 47 V C -0.164 175.799 176.094 -0.219 0.000 1.030 47 V CA -0.802 61.453 62.300 -0.075 0.000 0.881 47 V CB 1.254 33.142 31.823 0.108 0.000 0.983 47 V HN 0.628 nan 8.190 nan 0.000 0.445 48 H N 4.297 123.416 119.070 0.081 0.000 2.508 48 H HA 0.492 5.051 4.556 0.005 0.000 0.224 48 H C -0.461 174.896 175.328 0.049 0.000 1.723 48 H CA -0.244 55.835 56.048 0.050 0.000 1.251 48 H CB 0.461 30.223 29.762 0.000 0.000 1.627 48 H HN 0.638 nan 8.280 nan 0.000 0.543 49 E N 0.735 120.999 120.200 0.107 0.000 2.429 49 E HA 0.183 4.536 4.350 0.005 0.000 0.276 49 E C -0.063 176.586 176.600 0.081 0.000 0.953 49 E CA -0.768 55.689 56.400 0.093 0.000 0.787 49 E CB 1.809 31.563 29.700 0.091 0.000 1.307 49 E HN 0.380 nan 8.360 nan 0.000 0.458 50 S N 0.147 115.888 115.700 0.068 0.000 2.569 50 S HA -0.016 4.457 4.470 0.005 0.000 0.274 50 S C 1.190 175.831 174.600 0.068 0.000 1.353 50 S CA -0.431 57.804 58.200 0.060 0.000 1.023 50 S CB 0.510 63.738 63.200 0.047 0.000 0.876 50 S HN 0.540 nan 8.310 nan 0.000 0.540 51 L N 2.008 123.271 121.223 0.066 0.000 2.093 51 L HA 0.083 4.426 4.340 0.005 0.000 0.208 51 L C 2.569 179.470 176.870 0.052 0.000 1.085 51 L CA 2.271 57.156 54.840 0.076 0.000 0.755 51 L CB -1.632 40.467 42.059 0.067 0.000 0.904 51 L HN 0.945 nan 8.230 nan 0.000 0.435 52 A N -0.775 122.067 122.820 0.037 0.000 1.902 52 A HA -0.230 4.093 4.320 0.005 0.000 0.217 52 A C 2.014 179.608 177.584 0.017 0.000 1.181 52 A CA 1.927 53.977 52.037 0.021 0.000 0.623 52 A CB -0.867 18.145 19.000 0.020 0.000 0.818 52 A HN 0.506 nan 8.150 nan 0.000 0.443 53 D N -0.430 119.988 120.400 0.031 0.000 2.117 53 D HA -0.095 4.548 4.640 0.005 0.000 0.197 53 D C 2.024 178.339 176.300 0.025 0.000 0.987 53 D CA 1.409 55.427 54.000 0.030 0.000 0.829 53 D CB -0.281 40.546 40.800 0.045 0.000 0.961 53 D HN 0.226 nan 8.370 nan 0.000 0.460 54 V N 0.627 120.571 119.914 0.049 0.000 2.453 54 V HA -0.203 3.920 4.120 0.005 0.000 0.247 54 V C 2.339 178.416 176.094 -0.028 0.000 1.048 54 V CA 1.390 63.726 62.300 0.060 0.000 1.049 54 V CB -0.481 31.447 31.823 0.175 0.000 0.672 54 V HN 0.197 nan 8.190 nan 0.000 0.457 55 Q N 0.270 120.045 119.800 -0.042 0.000 2.119 55 Q HA -0.104 4.239 4.340 0.005 0.000 0.201 55 Q C 2.407 178.331 176.000 -0.126 0.000 0.972 55 Q CA 1.557 57.293 55.803 -0.110 0.000 0.847 55 Q CB -0.450 28.244 28.738 -0.073 0.000 0.903 55 Q HN 0.643 nan 8.270 nan 0.000 0.433 56 A N 0.620 123.392 122.820 -0.080 0.000 2.076 56 A HA -0.143 4.180 4.320 0.005 0.000 0.220 56 A C 2.246 179.744 177.584 -0.144 0.000 1.160 56 A CA 1.107 53.093 52.037 -0.086 0.000 0.653 56 A CB -0.613 18.363 19.000 -0.039 0.000 0.801 56 A HN 0.224 nan 8.150 nan 0.000 0.455 57 V N -1.091 118.731 119.914 -0.153 0.000 2.720 57 V HA -0.294 3.829 4.120 0.005 0.000 0.256 57 V C 2.274 178.193 176.094 -0.292 0.000 1.082 57 V CA 1.744 63.930 62.300 -0.190 0.000 1.101 57 V CB -1.082 30.663 31.823 -0.130 0.000 0.693 57 V HN 0.723 nan 8.190 nan 0.000 0.479 58 c N 0.733 119.097 118.600 -0.394 0.000 2.466 58 c HA -0.017 4.556 4.570 0.005 0.000 0.283 58 c C 2.262 175.892 174.090 -0.767 0.000 1.472 58 c CA 1.050 56.937 56.329 -0.737 0.000 1.765 58 c CB -1.526 40.641 42.510 -0.572 0.000 1.724 58 c HN 0.726 nan 8.230 nan 0.000 0.560 59 S N -1.513 113.955 115.700 -0.387 0.000 2.754 59 S HA 0.264 4.737 4.470 0.005 0.000 0.247 59 S C 0.080 174.603 174.600 -0.127 0.000 1.031 59 S CA -0.469 57.609 58.200 -0.204 0.000 1.014 59 S CB -0.002 63.141 63.200 -0.096 0.000 0.918 59 S HN 0.683 nan 8.310 nan 0.000 0.519 60 Q N 0.885 120.559 119.800 -0.210 0.000 2.926 60 Q HA 0.455 4.798 4.340 0.005 0.000 0.186 60 Q C -0.709 175.231 176.000 -0.101 0.000 1.066 60 Q CA -1.182 54.336 55.803 -0.475 0.000 0.821 60 Q CB 0.213 28.389 28.738 -0.935 0.000 2.959 60 Q HN 0.109 nan 8.270 nan 0.000 0.406 61 K N 2.279 122.536 120.400 -0.238 0.000 2.402 61 K HA -0.054 4.269 4.320 0.005 0.000 0.279 61 K C -0.662 175.960 176.600 0.036 0.000 1.082 61 K CA 0.360 56.702 56.287 0.090 0.000 1.080 61 K CB -0.427 32.161 32.500 0.147 0.000 0.899 61 K HN 0.394 nan 8.250 nan 0.000 0.469 62 N N 3.890 122.570 118.700 -0.034 0.000 2.406 62 N HA 0.224 4.967 4.740 0.005 0.000 0.251 62 N C -0.938 174.402 175.510 -0.283 0.000 1.069 62 N CA -0.489 52.303 53.050 -0.430 0.000 0.947 62 N CB 0.480 38.749 38.487 -0.364 0.000 1.111 62 N HN 0.305 nan 8.380 nan 0.000 0.497 63 V N 0.875 120.604 119.914 -0.309 0.000 3.046 63 V HA 0.936 5.059 4.120 0.005 0.000 0.316 63 V C 0.326 176.314 176.094 -0.177 0.000 1.104 63 V CA -1.342 60.849 62.300 -0.181 0.000 1.006 63 V CB 0.975 32.725 31.823 -0.122 0.000 1.058 63 V HN 0.698 nan 8.190 nan 0.000 0.440 64 A N 0.717 123.470 122.820 -0.112 0.000 2.386 64 A HA 0.565 4.888 4.320 0.005 0.000 0.248 64 A C 0.415 177.957 177.584 -0.071 0.000 1.082 64 A CA -0.052 51.934 52.037 -0.086 0.000 0.789 64 A CB -0.087 18.879 19.000 -0.057 0.000 1.025 64 A HN 1.153 nan 8.150 nan 0.000 0.490 65 c N 0.822 119.392 118.600 -0.049 0.000 2.345 65 c HA 0.375 4.948 4.570 0.005 0.000 0.369 65 c C 2.071 176.159 174.090 -0.004 0.000 1.273 65 c CA -0.668 55.650 56.329 -0.018 0.000 2.310 65 c CB 0.922 43.436 42.510 0.006 0.000 2.219 65 c HN 0.998 nan 8.230 nan 0.000 0.587 66 K N 1.473 121.885 120.400 0.021 0.000 2.097 66 K HA -0.094 4.229 4.320 0.005 0.000 0.205 66 K C 1.639 178.246 176.600 0.012 0.000 1.050 66 K CA 1.793 58.093 56.287 0.022 0.000 0.938 66 K CB -0.567 31.962 32.500 0.047 0.000 0.718 66 K HN 0.850 nan 8.250 nan 0.000 0.442 67 N N -1.299 117.406 118.700 0.009 0.000 2.515 67 N HA -0.047 4.696 4.740 0.005 0.000 0.185 67 N C 0.948 176.451 175.510 -0.011 0.000 1.109 67 N CA 0.739 53.785 53.050 -0.006 0.000 0.903 67 N CB 0.294 38.767 38.487 -0.023 0.000 0.969 67 N HN 0.135 nan 8.380 nan 0.000 0.450 68 G N 0.256 109.049 108.800 -0.012 0.000 2.179 68 G HA2 -0.259 3.704 3.960 0.005 0.000 0.220 68 G HA3 -0.259 3.704 3.960 0.005 0.000 0.220 68 G C -0.299 174.589 174.900 -0.020 0.000 0.990 68 G CA -0.351 44.739 45.100 -0.016 0.000 0.646 68 G HN 0.434 nan 8.290 nan 0.000 0.517 69 Q N 0.685 120.473 119.800 -0.020 0.000 2.352 69 Q HA 0.451 4.795 4.340 0.005 0.000 0.260 69 Q C 1.347 177.327 176.000 -0.033 0.000 0.976 69 Q CA 0.628 56.420 55.803 -0.019 0.000 0.881 69 Q CB 0.776 29.506 28.738 -0.013 0.000 1.235 69 Q HN 0.428 nan 8.270 nan 0.000 0.419 70 T N -1.625 112.910 114.554 -0.032 0.000 3.312 70 T HA 0.043 4.396 4.350 0.005 0.000 0.251 70 T C 0.408 175.060 174.700 -0.081 0.000 1.012 70 T CA -0.366 61.697 62.100 -0.062 0.000 0.925 70 T CB -0.264 68.577 68.868 -0.045 0.000 1.049 70 T HN 0.624 nan 8.240 nan 0.000 0.583 71 N N -0.131 118.540 118.700 -0.049 0.000 2.282 71 N HA 0.135 4.878 4.740 0.005 0.000 0.240 71 N C -0.441 175.036 175.510 -0.055 0.000 1.182 71 N CA -0.466 52.590 53.050 0.011 0.000 0.874 71 N CB -0.573 37.992 38.487 0.130 0.000 1.126 71 N HN 0.275 nan 8.380 nan 0.000 0.516 72 c N 0.895 119.369 118.600 -0.210 0.000 2.398 72 c HA 0.560 5.133 4.570 0.005 0.000 0.364 72 c C -0.640 173.185 174.090 -0.441 0.000 1.219 72 c CA -0.195 56.027 56.329 -0.179 0.000 2.312 72 c CB -0.489 41.949 42.510 -0.121 0.000 2.428 72 c HN 0.383 nan 8.230 nan 0.000 0.564 73 Y N 0.698 120.921 120.300 -0.130 0.000 2.477 73 Y HA 0.497 5.049 4.550 0.005 0.000 0.347 73 Y C -0.042 175.761 175.900 -0.162 0.000 0.981 73 Y CA -0.527 57.492 58.100 -0.135 0.000 1.033 73 Y CB 1.206 39.576 38.460 -0.150 0.000 1.245 73 Y HN 0.609 nan 8.280 nan 0.000 0.455 74 Q N 1.979 121.770 119.800 -0.014 0.000 2.322 74 Q HA 0.512 4.855 4.340 0.005 0.000 0.265 74 Q C -0.740 175.232 176.000 -0.047 0.000 0.985 74 Q CA -0.883 54.897 55.803 -0.038 0.000 0.849 74 Q CB 1.264 29.977 28.738 -0.042 0.000 1.274 74 Q HN 0.789 nan 8.270 nan 0.000 0.449 75 S N 3.367 119.066 115.700 -0.002 0.000 2.549 75 S HA 0.032 4.505 4.470 0.005 0.000 0.286 75 S C 0.440 175.141 174.600 0.169 0.000 1.314 75 S CA -0.363 57.842 58.200 0.008 0.000 1.062 75 S CB 0.323 63.558 63.200 0.059 0.000 0.865 75 S HN 0.665 nan 8.310 nan 0.000 0.498 76 Y N 2.427 122.806 120.300 0.132 0.000 2.181 76 Y HA -0.020 4.533 4.550 0.005 0.000 0.288 76 Y C 1.928 177.967 175.900 0.232 0.000 1.146 76 Y CA 0.862 59.041 58.100 0.133 0.000 1.164 76 Y CB -0.969 37.539 38.460 0.080 0.000 0.982 76 Y HN 0.903 nan 8.280 nan 0.000 0.515 77 S N -0.784 115.115 115.700 0.332 0.000 2.664 77 S HA 0.479 4.952 4.470 0.005 0.000 0.304 77 S C 0.083 174.682 174.600 -0.002 0.000 1.099 77 S CA -0.471 57.842 58.200 0.189 0.000 1.003 77 S CB 1.665 64.933 63.200 0.113 0.000 1.092 77 S HN 0.247 nan 8.310 nan 0.000 0.525 78 T N 0.272 114.677 114.554 -0.248 0.000 2.898 78 T HA 0.531 4.884 4.350 0.005 0.000 0.301 78 T C 0.031 174.665 174.700 -0.111 0.000 1.049 78 T CA -0.518 61.359 62.100 -0.372 0.000 1.095 78 T CB -0.108 68.552 68.868 -0.348 0.000 0.976 78 T HN 0.691 nan 8.240 nan 0.000 0.539 79 M N 1.576 121.142 119.600 -0.057 0.000 2.644 79 M HA 0.390 4.873 4.480 0.005 0.000 0.304 79 M C 0.214 176.542 176.300 0.046 0.000 1.215 79 M CA -0.973 54.341 55.300 0.023 0.000 0.871 79 M CB 2.504 35.147 32.600 0.071 0.000 1.740 79 M HN 0.710 nan 8.290 nan 0.000 0.464 80 S N 1.972 117.719 115.700 0.078 0.000 2.465 80 S HA 0.522 4.995 4.470 0.005 0.000 0.280 80 S C -0.778 173.945 174.600 0.205 0.000 1.232 80 S CA -0.201 58.062 58.200 0.105 0.000 1.066 80 S CB -0.395 62.865 63.200 0.101 0.000 0.929 80 S HN 0.490 nan 8.310 nan 0.000 0.494 81 I N 3.803 124.474 120.570 0.168 0.000 2.730 81 I HA 0.363 4.536 4.170 0.005 0.000 0.298 81 I C -0.390 175.816 176.117 0.149 0.000 1.089 81 I CA -0.582 60.819 61.300 0.168 0.000 1.041 81 I CB 2.776 40.845 38.000 0.114 0.000 1.235 81 I HN 0.424 nan 8.210 nan 0.000 0.423 82 T N 2.541 117.190 114.554 0.158 0.000 2.812 82 T HA 0.252 4.605 4.350 0.005 0.000 0.282 82 T C -1.069 173.695 174.700 0.106 0.000 0.990 82 T CA -0.471 61.715 62.100 0.143 0.000 0.960 82 T CB 1.378 70.374 68.868 0.213 0.000 0.948 82 T HN 0.436 nan 8.240 nan 0.000 0.438 83 D N 1.653 122.098 120.400 0.074 0.000 2.274 83 D HA 0.416 5.060 4.640 0.005 0.000 0.239 83 D C -0.759 175.599 176.300 0.097 0.000 1.104 83 D CA -0.331 53.694 54.000 0.042 0.000 0.840 83 D CB 0.533 41.355 40.800 0.038 0.000 1.100 83 D HN 0.486 nan 8.370 nan 0.000 0.477 84 c N 4.999 123.647 118.600 0.079 0.000 2.281 84 c HA 0.605 5.178 4.570 0.005 0.000 0.323 84 c C 0.123 174.321 174.090 0.180 0.000 1.270 84 c CA -0.800 55.606 56.329 0.128 0.000 1.559 84 c CB -0.170 42.355 42.510 0.025 0.000 2.239 84 c HN 0.521 nan 8.230 nan 0.000 0.488 85 R N 1.643 122.309 120.500 0.277 0.000 2.621 85 R HA 0.364 4.708 4.340 0.005 0.000 0.292 85 R C -0.483 175.969 176.300 0.254 0.000 0.969 85 R CA -0.595 55.662 56.100 0.261 0.000 0.887 85 R CB 1.821 32.199 30.300 0.129 0.000 1.180 85 R HN 0.727 nan 8.270 nan 0.000 0.450 86 E N 1.707 121.958 120.200 0.086 0.000 2.452 86 E HA -0.036 4.317 4.350 0.005 0.000 0.261 86 E C 0.090 176.618 176.600 -0.121 0.000 0.987 86 E CA 0.468 56.703 56.400 -0.275 0.000 0.926 86 E CB 0.777 30.326 29.700 -0.253 0.000 0.934 86 E HN 0.499 nan 8.360 nan 0.000 0.452 87 T N -0.059 114.407 114.554 -0.147 0.000 2.874 87 T HA 0.244 4.597 4.350 0.005 0.000 0.281 87 T C 1.378 176.041 174.700 -0.062 0.000 0.994 87 T CA -0.418 61.644 62.100 -0.063 0.000 1.015 87 T CB 1.543 70.385 68.868 -0.044 0.000 1.028 87 T HN 0.477 nan 8.240 nan 0.000 0.523 88 G N 0.368 109.148 108.800 -0.033 0.000 2.499 88 G HA2 -0.081 3.882 3.960 0.005 0.000 0.221 88 G HA3 -0.081 3.882 3.960 0.005 0.000 0.221 88 G C 0.786 175.667 174.900 -0.032 0.000 1.109 88 G CA 0.344 45.428 45.100 -0.027 0.000 0.749 88 G HN 0.724 nan 8.290 nan 0.000 0.568 89 S N -0.055 115.622 115.700 -0.038 0.000 2.835 89 S HA 0.500 4.973 4.470 0.005 0.000 0.194 89 S C -0.145 174.421 174.600 -0.056 0.000 1.364 89 S CA -0.385 57.793 58.200 -0.037 0.000 1.167 89 S CB 0.738 63.922 63.200 -0.026 0.000 1.223 89 S HN 0.197 nan 8.310 nan 0.000 0.512 90 S N 2.086 117.742 115.700 -0.073 0.000 2.659 90 S HA 0.676 5.149 4.470 0.005 0.000 0.312 90 S C -0.977 173.588 174.600 -0.058 0.000 1.114 90 S CA -0.611 57.528 58.200 -0.102 0.000 1.063 90 S CB 0.748 63.822 63.200 -0.210 0.000 0.996 90 S HN 0.311 nan 8.310 nan 0.000 0.478 91 K N 3.608 123.991 120.400 -0.028 0.000 2.565 91 K HA 0.369 4.692 4.320 0.005 0.000 0.249 91 K C -1.537 175.093 176.600 0.050 0.000 0.958 91 K CA -0.731 55.565 56.287 0.016 0.000 0.806 91 K CB 0.730 33.233 32.500 0.005 0.000 1.194 91 K HN 0.620 nan 8.250 nan 0.000 0.434 92 Y N 5.913 126.198 120.300 -0.025 0.000 2.811 92 Y HA 0.088 4.638 4.550 -0.000 0.000 0.334 92 Y C -1.347 174.550 175.900 -0.006 0.000 1.247 92 Y CA -0.777 57.318 58.100 -0.009 0.000 1.526 92 Y CB 0.816 39.275 38.460 -0.001 0.000 1.284 92 Y HN 0.589 nan 8.280 nan 0.000 0.586 93 P HA 0.071 nan 4.420 nan 0.000 0.257 93 P C -1.043 176.113 177.300 -0.240 0.000 1.325 93 P CA 0.312 62.917 63.100 -0.825 0.000 0.850 93 P CB -0.020 31.145 31.700 -0.892 0.000 1.324 94 N N 0.217 118.841 118.700 -0.127 0.000 3.322 94 N HA 0.126 4.869 4.740 0.005 0.000 0.290 94 N C -0.362 175.134 175.510 -0.023 0.000 1.297 94 N CA -0.219 52.796 53.050 -0.058 0.000 1.167 94 N CB -0.448 38.006 38.487 -0.054 0.000 1.434 94 N HN 0.112 nan 8.380 nan 0.000 0.526 95 c N 1.218 119.832 118.600 0.023 0.000 2.585 95 c HA 0.661 5.234 4.570 0.005 0.000 0.406 95 c C 1.004 175.060 174.090 -0.057 0.000 1.312 95 c CA -0.925 55.394 56.329 -0.017 0.000 1.924 95 c CB -1.062 41.540 42.510 0.153 0.000 2.578 95 c HN 0.593 nan 8.230 nan 0.000 0.580 96 A N 3.232 125.903 122.820 -0.248 0.000 2.371 96 A HA 0.840 5.163 4.320 0.005 0.000 0.311 96 A C -1.341 176.033 177.584 -0.350 0.000 1.068 96 A CA -0.366 51.584 52.037 -0.145 0.000 0.744 96 A CB 0.701 19.652 19.000 -0.083 0.000 1.239 96 A HN 0.813 nan 8.150 nan 0.000 0.435 97 Y N 0.424 120.746 120.300 0.037 0.000 2.570 97 Y HA 0.580 5.133 4.550 0.005 0.000 0.345 97 Y C 0.219 176.151 175.900 0.054 0.000 1.014 97 Y CA -0.695 57.434 58.100 0.048 0.000 1.063 97 Y CB 2.258 40.755 38.460 0.061 0.000 1.272 97 Y HN 0.683 nan 8.280 nan 0.000 0.477 98 K N 1.011 121.545 120.400 0.224 0.000 2.235 98 K HA 0.470 4.793 4.320 0.005 0.000 0.266 98 K C -1.187 175.514 176.600 0.168 0.000 0.980 98 K CA -0.398 55.979 56.287 0.149 0.000 0.849 98 K CB 0.963 33.522 32.500 0.098 0.000 1.098 98 K HN 0.695 nan 8.250 nan 0.000 0.445 99 T N 3.240 117.883 114.554 0.148 0.000 2.733 99 T HA 0.201 4.554 4.350 0.005 0.000 0.294 99 T C -0.764 173.987 174.700 0.084 0.000 0.956 99 T CA -0.255 61.934 62.100 0.148 0.000 0.987 99 T CB 1.065 70.032 68.868 0.166 0.000 0.920 99 T HN 0.513 nan 8.240 nan 0.000 0.470 100 T N 4.081 118.680 114.554 0.075 0.000 2.912 100 T HA 0.326 4.680 4.350 0.005 0.000 0.326 100 T C -0.178 174.536 174.700 0.023 0.000 1.080 100 T CA -0.717 61.408 62.100 0.042 0.000 1.000 100 T CB 1.213 70.110 68.868 0.048 0.000 1.008 100 T HN 0.483 nan 8.240 nan 0.000 0.473 101 Q N 2.576 122.368 119.800 -0.013 0.000 2.259 101 Q HA 0.768 5.111 4.340 0.005 0.000 0.246 101 Q C -0.692 175.296 176.000 -0.019 0.000 0.920 101 Q CA -0.222 55.556 55.803 -0.042 0.000 0.895 101 Q CB 0.934 29.606 28.738 -0.109 0.000 1.220 101 Q HN 0.868 nan 8.270 nan 0.000 0.439 102 A N 3.112 125.926 122.820 -0.009 0.000 2.522 102 A HA 0.555 4.878 4.320 0.005 0.000 0.291 102 A C -1.712 175.876 177.584 0.007 0.000 1.039 102 A CA -0.936 51.101 52.037 0.000 0.000 0.643 102 A CB 0.900 19.910 19.000 0.016 0.000 1.310 102 A HN 0.758 nan 8.150 nan 0.000 0.436 103 N N 0.602 119.300 118.700 -0.003 0.000 2.518 103 N HA 0.613 5.357 4.740 0.005 0.000 0.254 103 N C -1.082 174.405 175.510 -0.039 0.000 0.979 103 N CA -0.291 52.749 53.050 -0.018 0.000 0.930 103 N CB 1.357 39.825 38.487 -0.033 0.000 1.152 103 N HN 0.567 nan 8.380 nan 0.000 0.505 104 K N 0.178 120.559 120.400 -0.032 0.000 2.480 104 K HA 0.472 4.795 4.320 0.005 0.000 0.258 104 K C -1.227 175.327 176.600 -0.078 0.000 0.990 104 K CA -0.867 55.393 56.287 -0.044 0.000 0.857 104 K CB 0.879 33.416 32.500 0.062 0.000 1.384 104 K HN 0.366 nan 8.250 nan 0.000 0.446 105 H N 0.317 119.420 119.070 0.056 0.000 2.848 105 H HA 0.383 4.942 4.556 0.005 0.000 0.317 105 H C -0.242 175.099 175.328 0.022 0.000 1.046 105 H CA 0.020 56.093 56.048 0.042 0.000 1.470 105 H CB 0.709 30.491 29.762 0.032 0.000 1.483 105 H HN 0.663 nan 8.280 nan 0.000 0.548 106 A N 4.360 127.239 122.820 0.098 0.000 2.354 106 A HA 0.446 4.769 4.320 0.005 0.000 0.269 106 A C -0.114 177.365 177.584 -0.176 0.000 1.109 106 A CA -0.492 51.534 52.037 -0.019 0.000 0.800 106 A CB 0.220 19.257 19.000 0.062 0.000 1.045 106 A HN 0.755 nan 8.150 nan 0.000 0.489 107 I N 3.255 123.561 120.570 -0.440 0.000 2.411 107 I HA 0.404 4.577 4.170 0.005 0.000 0.284 107 I C -0.425 175.346 176.117 -0.576 0.000 1.012 107 I CA -0.689 60.388 61.300 -0.372 0.000 1.119 107 I CB 1.674 39.521 38.000 -0.256 0.000 1.261 107 I HN 0.542 nan 8.210 nan 0.000 0.448 108 V N 2.741 122.442 119.914 -0.356 0.000 2.960 108 V HA 0.918 5.041 4.120 0.005 0.000 0.315 108 V C -0.007 176.001 176.094 -0.143 0.000 1.087 108 V CA -0.787 61.322 62.300 -0.318 0.000 0.982 108 V CB 1.773 33.419 31.823 -0.294 0.000 1.039 108 V HN 0.697 nan 8.190 nan 0.000 0.437 109 A N 1.632 124.404 122.820 -0.080 0.000 2.290 109 A HA 0.753 5.076 4.320 0.005 0.000 0.310 109 A C -0.112 177.393 177.584 -0.132 0.000 1.202 109 A CA -0.316 51.726 52.037 0.008 0.000 0.837 109 A CB 0.317 19.417 19.000 0.167 0.000 1.139 109 A HN 1.127 nan 8.150 nan 0.000 0.509 110 c N 1.644 120.127 118.600 -0.196 0.000 2.493 110 c HA 0.924 5.497 4.570 0.005 0.000 0.326 110 c C -0.022 173.752 174.090 -0.526 0.000 1.200 110 c CA -0.382 55.607 56.329 -0.568 0.000 1.739 110 c CB 0.968 42.816 42.510 -1.103 0.000 2.300 110 c HN 1.035 nan 8.230 nan 0.000 0.500 111 E N 0.743 120.677 120.200 -0.444 0.000 2.422 111 E HA 0.571 4.924 4.350 0.005 0.000 0.280 111 E C -0.252 176.399 176.600 0.086 0.000 1.091 111 E CA -0.145 56.255 56.400 0.000 0.000 0.849 111 E CB 0.940 30.667 29.700 0.045 0.000 1.353 111 E HN 1.671 nan 8.360 nan 0.000 0.449 112 G N 0.924 109.834 108.800 0.184 0.000 2.725 112 G HA2 -0.214 3.749 3.960 0.005 0.000 0.220 112 G HA3 -0.214 3.749 3.960 0.005 0.000 0.220 112 G C -0.980 174.011 174.900 0.151 0.000 1.357 112 G CA -0.142 45.031 45.100 0.122 0.000 0.866 112 G HN 0.891 nan 8.290 nan 0.000 0.548 113 N N 0.669 119.417 118.700 0.079 0.000 2.500 113 N HA 0.518 5.261 4.740 0.005 0.000 0.291 113 N C -1.993 173.539 175.510 0.036 0.000 1.092 113 N CA -1.002 52.084 53.050 0.059 0.000 0.890 113 N CB 1.568 40.073 38.487 0.030 0.000 1.466 113 N HN 0.737 nan 8.380 nan 0.000 0.507 114 P HA -0.003 nan 4.420 nan 0.000 0.269 114 P C -1.008 176.346 177.300 0.089 0.000 1.215 114 P CA -0.022 63.106 63.100 0.047 0.000 0.780 114 P CB 0.622 32.334 31.700 0.021 0.000 0.898 115 Y N 2.476 122.731 120.300 -0.074 0.000 2.680 115 Y HA 0.258 4.811 4.550 0.005 0.000 0.356 115 Y C 0.354 176.171 175.900 -0.138 0.000 1.122 115 Y CA -0.430 57.608 58.100 -0.102 0.000 1.509 115 Y CB -0.652 37.733 38.460 -0.125 0.000 1.245 115 Y HN 0.203 nan 8.280 nan 0.000 0.513 116 V N 3.926 123.707 119.914 -0.222 0.000 3.046 116 V HA 0.748 4.871 4.120 0.005 0.000 0.316 116 V C -2.864 172.969 176.094 -0.436 0.000 1.104 116 V CA -3.442 58.685 62.300 -0.290 0.000 1.006 116 V CB 1.983 33.708 31.823 -0.165 0.000 1.058 116 V HN 0.393 nan 8.190 nan 0.000 0.440 117 P HA 0.279 nan 4.420 nan 0.000 0.271 117 P C 0.375 177.241 177.300 -0.723 0.000 1.216 117 P CA 0.234 62.822 63.100 -0.854 0.000 0.771 117 P CB 0.961 31.766 31.700 -1.492 0.000 0.864 118 V N -0.388 119.318 119.914 -0.346 0.000 3.398 118 V HA 0.422 4.545 4.120 0.005 0.000 0.298 118 V C -0.145 176.149 176.094 0.334 0.000 1.496 118 V CA 0.143 62.459 62.300 0.027 0.000 1.044 118 V CB -0.765 31.070 31.823 0.020 0.000 0.880 118 V HN 0.584 nan 8.190 nan 0.000 0.443 119 H N -0.229 118.989 119.070 0.246 0.000 3.112 119 H HA 0.589 5.148 4.556 0.005 0.000 0.347 119 H C -2.303 173.238 175.328 0.355 0.000 1.188 119 H CA -0.976 55.275 56.048 0.338 0.000 1.240 119 H CB 1.922 31.764 29.762 0.134 0.000 1.920 119 H HN 0.099 nan 8.280 nan 0.000 0.535 120 F N 4.542 124.118 119.950 -0.624 0.000 2.347 120 F HA 0.264 4.795 4.527 0.005 0.000 0.366 120 F C 0.521 175.805 175.800 -0.861 0.000 1.107 120 F CA -0.495 57.118 58.000 -0.644 0.000 1.058 120 F CB 0.960 39.318 39.000 -1.070 0.000 1.236 120 F HN 0.770 nan 8.300 nan 0.000 0.456 121 D N 3.467 123.442 120.400 -0.708 0.000 2.084 121 D HA 0.272 4.915 4.640 0.005 0.000 0.199 121 D C 0.256 176.495 176.300 -0.101 0.000 0.981 121 D CA 1.737 55.560 54.000 -0.295 0.000 0.841 121 D CB 0.362 41.071 40.800 -0.152 0.000 0.997 121 D HN 0.588 nan 8.370 nan 0.000 0.454 122 A N -1.785 120.916 122.820 -0.198 0.000 2.467 122 A HA 0.670 4.993 4.320 0.005 0.000 0.301 122 A C -1.395 176.200 177.584 0.017 0.000 1.126 122 A CA -0.558 51.493 52.037 0.022 0.000 0.632 122 A CB 1.152 20.163 19.000 0.017 0.000 1.331 122 A HN -0.028 nan 8.150 nan 0.000 0.482 123 S N -0.617 115.164 115.700 0.136 0.000 2.571 123 S HA 0.727 5.200 4.470 0.005 0.000 0.284 123 S C -0.455 174.211 174.600 0.110 0.000 1.128 123 S CA 0.015 58.305 58.200 0.149 0.000 0.970 123 S CB 1.390 64.726 63.200 0.226 0.000 1.039 123 S HN 1.990 nan 8.310 nan 0.000 0.485 124 V N 0.000 119.990 119.914 0.127 0.000 2.409 124 V HA 0.000 4.123 4.120 0.005 0.000 0.244 124 V CA 0.000 62.381 62.300 0.136 0.000 1.235 124 V CB 0.000 31.874 31.823 0.086 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556