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 1pmy_1_A DATA FIRST_RESID 1 DATA SEQUENCE DEVAVKMLNS GPGGMMVFDP ALVRLKPGDS IKFLPTDKGH NVETIKGMAP DATA SEQUENCE DGADYVKTTV GQEAVVKFDK EGVYGFKCAP HYMMGMVALV VVGDKRDNLE DATA SEQUENCE AAKSVQHNKL TQKRLDPLFA QIQ 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.283 176.300 -0.028 0.000 2.045 1 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 1 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 2 E N 0.731 120.909 120.200 -0.037 0.000 2.199 2 E HA 0.569 4.912 4.350 -0.011 0.000 0.265 2 E C -1.435 175.121 176.600 -0.074 0.000 0.882 2 E CA -0.965 55.404 56.400 -0.052 0.000 0.759 2 E CB 1.794 31.468 29.700 -0.045 0.000 1.148 2 E HN 0.374 nan 8.360 nan 0.000 0.412 3 V N 2.733 122.582 119.914 -0.108 0.000 2.547 3 V HA 0.651 4.764 4.120 -0.011 0.000 0.299 3 V C -0.016 175.970 176.094 -0.180 0.000 1.040 3 V CA -0.626 61.594 62.300 -0.134 0.000 0.913 3 V CB 1.427 33.156 31.823 -0.156 0.000 0.992 3 V HN 0.806 nan 8.190 nan 0.000 0.449 4 A N 4.264 126.994 122.820 -0.150 0.000 2.305 4 A HA 0.850 5.163 4.320 -0.011 0.000 0.322 4 A C -0.835 176.649 177.584 -0.166 0.000 1.187 4 A CA -0.501 51.440 52.037 -0.160 0.000 0.825 4 A CB 1.368 20.317 19.000 -0.086 0.000 1.164 4 A HN 0.675 nan 8.150 nan 0.000 0.498 5 V N 3.833 123.622 119.914 -0.208 0.000 2.577 5 V HA 0.350 4.464 4.120 -0.011 0.000 0.303 5 V C -0.781 175.345 176.094 0.053 0.000 1.042 5 V CA -0.990 61.242 62.300 -0.112 0.000 0.872 5 V CB 1.869 33.523 31.823 -0.282 0.000 0.998 5 V HN 0.890 nan 8.190 nan 0.000 0.423 6 K N 5.057 125.513 120.400 0.093 0.000 2.172 6 K HA 0.596 4.909 4.320 -0.011 0.000 0.276 6 K C -0.532 176.142 176.600 0.124 0.000 1.013 6 K CA -0.347 55.999 56.287 0.099 0.000 0.913 6 K CB 1.201 33.725 32.500 0.039 0.000 1.055 6 K HN 0.587 nan 8.250 nan 0.000 0.461 7 M N 4.322 123.960 119.600 0.063 0.000 2.055 7 M HA 0.335 4.808 4.480 -0.011 0.000 0.347 7 M C -0.575 175.542 176.300 -0.305 0.000 1.123 7 M CA -0.361 54.820 55.300 -0.198 0.000 1.035 7 M CB 0.280 32.856 32.600 -0.041 0.000 1.484 7 M HN 0.243 nan 8.290 nan 0.000 0.428 8 L N 2.486 123.439 121.223 -0.450 0.000 2.362 8 L HA 0.467 4.801 4.340 -0.011 0.000 0.271 8 L C 0.837 177.544 176.870 -0.271 0.000 1.002 8 L CA -0.808 53.882 54.840 -0.251 0.000 0.818 8 L CB 1.736 43.715 42.059 -0.133 0.000 1.298 8 L HN 0.551 nan 8.230 nan 0.000 0.420 9 N N -0.088 118.605 118.700 -0.011 0.000 2.142 9 N HA -0.063 4.671 4.740 -0.011 0.000 0.186 9 N C 0.241 175.712 175.510 -0.065 0.000 1.023 9 N CA 0.749 53.803 53.050 0.006 0.000 0.852 9 N CB 0.218 38.728 38.487 0.038 0.000 0.998 9 N HN 0.475 nan 8.380 nan 0.000 0.424 10 S N -1.057 114.611 115.700 -0.054 0.000 2.614 10 S HA 0.728 5.192 4.470 -0.011 0.000 0.288 10 S C -0.332 174.240 174.600 -0.046 0.000 1.137 10 S CA -0.424 57.746 58.200 -0.049 0.000 0.992 10 S CB 1.179 64.359 63.200 -0.032 0.000 1.026 10 S HN 0.416 nan 8.310 nan 0.000 0.486 11 G N 3.472 112.245 108.800 -0.045 0.000 2.570 11 G HA2 0.570 4.524 3.960 -0.011 0.000 0.310 11 G HA3 0.570 4.524 3.960 -0.011 0.000 0.310 11 G C -3.412 171.474 174.900 -0.024 0.000 1.266 11 G CA -0.778 44.303 45.100 -0.033 0.000 0.825 11 G HN 0.494 nan 8.290 nan 0.000 0.483 12 P HA 0.344 nan 4.420 nan 0.000 0.262 12 P C 0.817 178.113 177.300 -0.007 0.000 1.199 12 P CA 1.858 64.953 63.100 -0.008 0.000 0.763 12 P CB 0.807 32.506 31.700 -0.002 0.000 0.790 13 G N 2.082 110.877 108.800 -0.008 0.000 2.195 13 G HA2 0.105 4.058 3.960 -0.011 0.000 0.224 13 G HA3 0.105 4.058 3.960 -0.011 0.000 0.224 13 G C 0.484 175.375 174.900 -0.015 0.000 0.990 13 G CA 0.000 45.096 45.100 -0.007 0.000 0.639 13 G HN 1.014 nan 8.290 nan 0.000 0.514 14 G N -0.320 108.466 108.800 -0.023 0.000 2.341 14 G HA2 0.324 4.277 3.960 -0.011 0.000 0.196 14 G HA3 0.324 4.277 3.960 -0.011 0.000 0.196 14 G C -0.160 174.712 174.900 -0.046 0.000 1.231 14 G CA 0.042 45.124 45.100 -0.030 0.000 1.155 14 G HN 1.036 nan 8.290 nan 0.000 0.529 15 M N 1.047 120.616 119.600 -0.053 0.000 2.217 15 M HA 0.528 5.001 4.480 -0.011 0.000 0.354 15 M C 0.822 177.058 176.300 -0.107 0.000 1.225 15 M CA -0.081 55.174 55.300 -0.076 0.000 1.137 15 M CB 0.140 32.697 32.600 -0.073 0.000 1.576 15 M HN 1.045 nan 8.290 nan 0.000 0.461 16 M N 1.619 121.126 119.600 -0.156 0.000 3.655 16 M HA -0.111 4.362 4.480 -0.011 0.000 0.163 16 M C -0.856 175.311 176.300 -0.222 0.000 1.450 16 M CA 0.262 55.425 55.300 -0.228 0.000 0.973 16 M CB -2.776 29.675 32.600 -0.248 0.000 1.310 16 M HN 0.677 nan 8.290 nan 0.000 0.488 17 V N -1.135 118.615 119.914 -0.273 0.000 3.040 17 V HA 0.909 5.022 4.120 -0.011 0.000 0.312 17 V C -0.403 175.514 176.094 -0.295 0.000 1.115 17 V CA -1.125 61.052 62.300 -0.205 0.000 0.998 17 V CB 2.849 34.626 31.823 -0.077 0.000 1.042 17 V HN 0.293 nan 8.190 nan 0.000 0.433 18 F N 1.498 121.429 119.950 -0.031 0.000 2.399 18 F HA 0.737 5.258 4.527 -0.011 0.000 0.334 18 F C 0.084 175.880 175.800 -0.006 0.000 1.097 18 F CA 0.006 58.009 58.000 0.005 0.000 1.076 18 F CB 1.625 40.673 39.000 0.081 0.000 1.162 18 F HN 0.760 nan 8.300 nan 0.000 0.495 19 D N 4.377 124.889 120.400 0.187 0.000 2.575 19 D HA 0.310 4.943 4.640 -0.011 0.000 0.250 19 D C -2.918 173.414 176.300 0.053 0.000 1.279 19 D CA -2.194 51.855 54.000 0.082 0.000 0.925 19 D CB 2.001 42.821 40.800 0.033 0.000 1.261 19 D HN 0.036 nan 8.370 nan 0.000 0.567 20 P HA 0.248 nan 4.420 nan 0.000 0.276 20 P C -0.108 177.226 177.300 0.057 0.000 1.244 20 P CA -0.394 62.719 63.100 0.022 0.000 0.801 20 P CB 1.601 33.289 31.700 -0.020 0.000 1.006 21 A N 1.891 124.744 122.820 0.055 0.000 2.147 21 A HA 0.135 4.449 4.320 -0.011 0.000 0.211 21 A C 0.729 178.314 177.584 0.003 0.000 1.160 21 A CA 0.581 52.664 52.037 0.077 0.000 0.781 21 A CB -0.422 18.629 19.000 0.085 0.000 0.842 21 A HN 0.489 nan 8.150 nan 0.000 0.475 22 L N 0.408 121.614 121.223 -0.029 0.000 2.372 22 L HA 0.617 4.950 4.340 -0.011 0.000 0.274 22 L C -1.335 175.489 176.870 -0.076 0.000 0.988 22 L CA -0.520 54.281 54.840 -0.066 0.000 0.833 22 L CB 2.043 44.058 42.059 -0.073 0.000 1.236 22 L HN -0.096 nan 8.230 nan 0.000 0.410 23 V N 5.490 125.343 119.914 -0.102 0.000 2.487 23 V HA 0.581 4.694 4.120 -0.011 0.000 0.298 23 V C -0.135 175.872 176.094 -0.146 0.000 1.028 23 V CA -0.643 61.577 62.300 -0.134 0.000 0.860 23 V CB 1.753 33.464 31.823 -0.188 0.000 0.991 23 V HN 0.661 nan 8.190 nan 0.000 0.427 24 R N 5.182 125.607 120.500 -0.126 0.000 2.255 24 R HA 0.773 5.106 4.340 -0.011 0.000 0.326 24 R C -1.099 175.121 176.300 -0.132 0.000 0.986 24 R CA -0.395 55.637 56.100 -0.113 0.000 0.847 24 R CB 1.292 31.547 30.300 -0.074 0.000 1.111 24 R HN 0.568 nan 8.270 nan 0.000 0.452 25 L N 1.675 122.805 121.223 -0.155 0.000 2.303 25 L HA 0.583 4.917 4.340 -0.011 0.000 0.256 25 L C -0.161 176.654 176.870 -0.092 0.000 1.034 25 L CA -1.221 53.527 54.840 -0.154 0.000 0.832 25 L CB 2.196 44.087 42.059 -0.281 0.000 1.403 25 L HN 0.389 nan 8.230 nan 0.000 0.419 26 K N 0.933 121.297 120.400 -0.060 0.000 2.166 26 K HA 0.480 4.793 4.320 -0.011 0.000 0.245 26 K C -2.543 174.060 176.600 0.004 0.000 0.967 26 K CA -1.798 54.477 56.287 -0.021 0.000 0.863 26 K CB 1.736 34.229 32.500 -0.012 0.000 1.107 26 K HN 0.193 nan 8.250 nan 0.000 0.436 27 P HA -0.029 nan 4.420 nan 0.000 0.265 27 P C 0.623 177.956 177.300 0.055 0.000 1.193 27 P CA 0.719 63.858 63.100 0.065 0.000 0.765 27 P CB 0.435 32.174 31.700 0.064 0.000 0.823 28 G N 1.847 110.693 108.800 0.076 0.000 2.258 28 G HA2 -0.180 3.773 3.960 -0.011 0.000 0.233 28 G HA3 -0.180 3.773 3.960 -0.011 0.000 0.233 28 G C -0.009 174.925 174.900 0.058 0.000 1.006 28 G CA -0.243 44.891 45.100 0.057 0.000 0.620 28 G HN 0.521 nan 8.290 nan 0.000 0.511 29 D N 1.199 121.634 120.400 0.058 0.000 2.368 29 D HA 0.508 5.142 4.640 -0.011 0.000 0.240 29 D C 0.900 177.271 176.300 0.119 0.000 1.169 29 D CA 1.120 55.145 54.000 0.042 0.000 0.906 29 D CB 1.375 42.165 40.800 -0.017 0.000 1.187 29 D HN 0.745 nan 8.370 nan 0.000 0.435 30 S N -0.294 115.452 115.700 0.076 0.000 2.599 30 S HA 0.741 5.205 4.470 -0.011 0.000 0.294 30 S C -0.427 174.189 174.600 0.027 0.000 1.094 30 S CA -0.932 57.331 58.200 0.106 0.000 0.931 30 S CB 1.322 64.539 63.200 0.029 0.000 1.093 30 S HN 0.357 nan 8.310 nan 0.000 0.488 31 I N 1.113 121.694 120.570 0.018 0.000 2.474 31 I HA 0.479 4.642 4.170 -0.011 0.000 0.294 31 I C -0.219 175.734 176.117 -0.273 0.000 1.005 31 I CA -0.654 60.499 61.300 -0.246 0.000 1.113 31 I CB 2.084 39.768 38.000 -0.526 0.000 1.289 31 I HN 0.661 nan 8.210 nan 0.000 0.436 32 K N 6.023 126.248 120.400 -0.291 0.000 2.293 32 K HA 0.466 4.779 4.320 -0.011 0.000 0.267 32 K C -1.481 174.960 176.600 -0.264 0.000 1.010 32 K CA -0.465 55.721 56.287 -0.169 0.000 0.875 32 K CB 0.796 33.246 32.500 -0.084 0.000 1.106 32 K HN 0.303 nan 8.250 nan 0.000 0.450 33 F N 5.016 124.954 119.950 -0.020 0.000 2.411 33 F HA 0.303 4.828 4.527 -0.003 0.000 0.355 33 F C 0.059 175.881 175.800 0.036 0.000 1.117 33 F CA -0.561 57.450 58.000 0.018 0.000 1.139 33 F CB 0.830 39.844 39.000 0.022 0.000 1.120 33 F HN 0.224 nan 8.300 nan 0.000 0.493 34 L N 6.466 127.801 121.223 0.186 0.000 2.282 34 L HA 0.377 4.710 4.340 -0.011 0.000 0.288 34 L C -1.936 175.015 176.870 0.134 0.000 1.033 34 L CA -1.942 52.971 54.840 0.121 0.000 0.807 34 L CB 1.611 43.707 42.059 0.062 0.000 1.209 34 L HN 0.370 nan 8.230 nan 0.000 0.423 35 P HA 0.061 nan 4.420 nan 0.000 0.226 35 P C 0.643 178.001 177.300 0.096 0.000 1.783 35 P CA -0.205 62.966 63.100 0.119 0.000 0.980 35 P CB 0.129 31.887 31.700 0.097 0.000 1.967 36 T N -1.048 113.557 114.554 0.085 0.000 2.624 36 T HA -0.112 4.231 4.350 -0.011 0.000 0.268 36 T C 0.756 175.498 174.700 0.070 0.000 1.041 36 T CA 1.431 63.566 62.100 0.060 0.000 1.159 36 T CB -0.316 68.575 68.868 0.037 0.000 0.863 36 T HN 0.351 nan 8.240 nan 0.000 0.434 37 D N 0.751 121.221 120.400 0.117 0.000 2.252 37 D HA 0.299 4.933 4.640 -0.011 0.000 0.245 37 D C -0.121 176.280 176.300 0.169 0.000 1.009 37 D CA -0.566 53.517 54.000 0.139 0.000 0.870 37 D CB 1.713 42.626 40.800 0.188 0.000 1.251 37 D HN 0.237 nan 8.370 nan 0.000 0.460 38 K N -0.279 120.157 120.400 0.060 0.000 2.120 38 K HA 0.362 4.676 4.320 -0.011 0.000 0.245 38 K C 0.739 177.252 176.600 -0.145 0.000 1.024 38 K CA 0.289 56.577 56.287 0.003 0.000 0.906 38 K CB 0.621 33.113 32.500 -0.012 0.000 1.051 38 K HN 0.530 nan 8.250 nan 0.000 0.491 39 G N 1.329 110.048 108.800 -0.134 0.000 2.143 39 G HA2 -0.171 3.783 3.960 -0.011 0.000 0.249 39 G HA3 -0.171 3.783 3.960 -0.011 0.000 0.249 39 G C -0.363 174.348 174.900 -0.315 0.000 0.981 39 G CA 0.181 45.151 45.100 -0.218 0.000 0.665 39 G HN 0.766 nan 8.290 nan 0.000 0.528 40 H N 0.254 119.350 119.070 0.044 0.000 2.621 40 H HA 0.660 5.210 4.556 -0.011 0.000 0.360 40 H C 0.476 175.805 175.328 0.002 0.000 1.163 40 H CA 0.111 56.173 56.048 0.024 0.000 1.194 40 H CB 2.034 31.797 29.762 0.003 0.000 1.649 40 H HN 0.516 nan 8.280 nan 0.000 0.532 41 N N -0.163 118.616 118.700 0.133 0.000 3.278 41 N HA 0.382 5.115 4.740 -0.011 0.000 0.307 41 N C -1.578 173.976 175.510 0.074 0.000 1.551 41 N CA -0.741 52.344 53.050 0.059 0.000 0.794 41 N CB 1.243 39.738 38.487 0.012 0.000 1.770 41 N HN 0.241 nan 8.380 nan 0.000 0.612 42 V N -0.575 119.291 119.914 -0.081 0.000 2.686 42 V HA 0.580 4.693 4.120 -0.011 0.000 0.306 42 V C -0.844 175.166 176.094 -0.139 0.000 1.065 42 V CA -0.586 61.583 62.300 -0.219 0.000 0.894 42 V CB 1.332 32.623 31.823 -0.887 0.000 1.004 42 V HN 0.878 nan 8.190 nan 0.000 0.424 43 E N 1.937 122.134 120.200 -0.006 0.000 2.343 43 E HA 0.473 4.817 4.350 -0.011 0.000 0.278 43 E C -0.850 175.779 176.600 0.048 0.000 0.910 43 E CA -0.575 55.813 56.400 -0.021 0.000 0.757 43 E CB 2.194 31.895 29.700 0.002 0.000 1.218 43 E HN 0.643 nan 8.360 nan 0.000 0.435 44 T N 3.293 117.725 114.554 -0.204 0.000 2.946 44 T HA 0.142 4.485 4.350 -0.011 0.000 0.311 44 T C 0.344 174.935 174.700 -0.181 0.000 1.063 44 T CA 0.361 62.291 62.100 -0.283 0.000 1.139 44 T CB 0.065 68.496 68.868 -0.729 0.000 0.994 44 T HN 0.302 nan 8.240 nan 0.000 0.547 45 I N 3.095 123.579 120.570 -0.143 0.000 2.297 45 I HA 0.225 4.389 4.170 -0.011 0.000 0.291 45 I C 0.655 176.767 176.117 -0.009 0.000 1.033 45 I CA -0.533 60.736 61.300 -0.052 0.000 1.253 45 I CB 0.908 38.917 38.000 0.014 0.000 1.396 45 I HN 0.498 nan 8.210 nan 0.000 0.476 46 K N 5.053 125.489 120.400 0.060 0.000 2.524 46 K HA 0.131 4.444 4.320 -0.011 0.000 0.279 46 K C 1.112 177.730 176.600 0.029 0.000 0.993 46 K CA 1.261 57.597 56.287 0.082 0.000 1.030 46 K CB 0.264 32.821 32.500 0.097 0.000 0.891 46 K HN 0.894 nan 8.250 nan 0.000 0.488 47 G N 3.463 112.271 108.800 0.013 0.000 2.175 47 G HA2 -0.247 3.707 3.960 -0.011 0.000 0.244 47 G HA3 -0.247 3.707 3.960 -0.011 0.000 0.244 47 G C 0.140 175.034 174.900 -0.010 0.000 0.982 47 G CA 0.350 45.448 45.100 -0.004 0.000 0.641 47 G HN 0.589 nan 8.290 nan 0.000 0.527 48 M N 0.590 120.174 119.600 -0.027 0.000 3.003 48 M HA 0.632 5.105 4.480 -0.011 0.000 0.221 48 M C 0.011 176.210 176.300 -0.169 0.000 1.126 48 M CA 0.427 55.700 55.300 -0.045 0.000 0.778 48 M CB 1.213 33.822 32.600 0.014 0.000 1.380 48 M HN 0.847 nan 8.290 nan 0.000 0.508 49 A N 1.189 123.887 122.820 -0.202 0.000 2.594 49 A HA 0.845 5.158 4.320 -0.011 0.000 0.296 49 A C -3.014 174.378 177.584 -0.321 0.000 1.061 49 A CA -1.071 50.734 52.037 -0.386 0.000 0.689 49 A CB 1.282 20.142 19.000 -0.233 0.000 1.280 49 A HN 0.249 nan 8.150 nan 0.000 0.406 50 P HA 0.330 nan 4.420 nan 0.000 0.272 50 P C -0.899 176.335 177.300 -0.110 0.000 1.223 50 P CA 0.088 63.054 63.100 -0.222 0.000 0.784 50 P CB 0.378 31.950 31.700 -0.213 0.000 0.923 51 D N -0.229 120.139 120.400 -0.054 0.000 2.424 51 D HA 0.320 4.954 4.640 -0.011 0.000 0.244 51 D C 1.404 177.708 176.300 0.007 0.000 1.134 51 D CA 0.266 54.255 54.000 -0.017 0.000 0.881 51 D CB -0.134 40.659 40.800 -0.012 0.000 1.191 51 D HN 0.736 nan 8.370 nan 0.000 0.445 52 G N 0.726 109.540 108.800 0.024 0.000 2.254 52 G HA2 -0.117 3.837 3.960 -0.011 0.000 0.225 52 G HA3 -0.117 3.837 3.960 -0.011 0.000 0.225 52 G C 0.460 175.401 174.900 0.068 0.000 1.003 52 G CA 0.060 45.185 45.100 0.042 0.000 0.622 52 G HN 1.124 nan 8.290 nan 0.000 0.507 53 A N 0.886 123.756 122.820 0.083 0.000 2.462 53 A HA 0.515 4.829 4.320 -0.011 0.000 0.243 53 A C 0.276 177.937 177.584 0.128 0.000 1.076 53 A CA 0.319 52.445 52.037 0.148 0.000 0.773 53 A CB 0.242 19.389 19.000 0.245 0.000 1.010 53 A HN 0.320 nan 8.150 nan 0.000 0.493 54 D N 0.260 120.729 120.400 0.116 0.000 2.372 54 D HA 0.170 4.803 4.640 -0.011 0.000 0.243 54 D C -0.479 175.908 176.300 0.145 0.000 1.121 54 D CA 0.574 54.640 54.000 0.111 0.000 0.898 54 D CB 0.564 41.402 40.800 0.063 0.000 1.202 54 D HN 0.513 nan 8.370 nan 0.000 0.428 55 Y N 1.090 121.420 120.300 0.051 0.000 2.359 55 Y HA 0.234 4.779 4.550 -0.010 0.000 0.330 55 Y C -0.386 175.550 175.900 0.060 0.000 1.143 55 Y CA -0.146 57.991 58.100 0.062 0.000 1.318 55 Y CB 0.686 39.166 38.460 0.033 0.000 1.234 55 Y HN 0.007 nan 8.280 nan 0.000 0.522 56 V N 7.101 126.850 119.914 -0.273 0.000 2.435 56 V HA 0.427 4.541 4.120 -0.011 0.000 0.290 56 V C -0.550 175.435 176.094 -0.183 0.000 1.030 56 V CA -1.101 61.118 62.300 -0.135 0.000 0.881 56 V CB 1.530 33.311 31.823 -0.069 0.000 0.983 56 V HN 0.687 nan 8.190 nan 0.000 0.445 57 K N 3.292 123.676 120.400 -0.026 0.000 2.729 57 K HA 0.352 4.665 4.320 -0.011 0.000 0.269 57 K C -0.386 176.215 176.600 0.001 0.000 1.065 57 K CA -0.287 56.014 56.287 0.023 0.000 1.000 57 K CB 1.735 34.335 32.500 0.165 0.000 1.283 57 K HN 0.919 nan 8.250 nan 0.000 0.491 58 T N -0.390 114.138 114.554 -0.044 0.000 2.902 58 T HA 0.356 4.699 4.350 -0.011 0.000 0.280 58 T C 0.294 174.986 174.700 -0.014 0.000 0.992 58 T CA -0.340 61.735 62.100 -0.041 0.000 1.015 58 T CB 1.333 70.150 68.868 -0.085 0.000 1.044 58 T HN 0.275 nan 8.240 nan 0.000 0.520 59 T N 2.120 116.671 114.554 -0.005 0.000 2.817 59 T HA 0.367 4.711 4.350 -0.011 0.000 0.293 59 T C 0.348 175.051 174.700 0.005 0.000 0.964 59 T CA -0.573 61.528 62.100 0.002 0.000 1.085 59 T CB 0.709 69.580 68.868 0.005 0.000 0.921 59 T HN 0.600 nan 8.240 nan 0.000 0.502 60 V N 3.558 123.472 119.914 -0.000 0.000 2.644 60 V HA 0.272 4.385 4.120 -0.011 0.000 0.305 60 V C 1.658 177.755 176.094 0.006 0.000 1.053 60 V CA 1.437 63.736 62.300 -0.002 0.000 1.186 60 V CB 0.111 31.918 31.823 -0.026 0.000 0.895 60 V HN 1.262 nan 8.190 nan 0.000 0.490 61 G N 3.401 112.214 108.800 0.022 0.000 2.162 61 G HA2 -0.233 3.720 3.960 -0.011 0.000 0.260 61 G HA3 -0.233 3.720 3.960 -0.011 0.000 0.260 61 G C 0.121 175.045 174.900 0.040 0.000 0.976 61 G CA 0.367 45.485 45.100 0.029 0.000 0.655 61 G HN 0.682 nan 8.290 nan 0.000 0.533 62 Q N 0.094 119.919 119.800 0.042 0.000 2.257 62 Q HA 0.464 4.798 4.340 -0.011 0.000 0.262 62 Q C 0.015 176.053 176.000 0.063 0.000 0.997 62 Q CA -0.772 55.057 55.803 0.042 0.000 0.873 62 Q CB 1.435 30.190 28.738 0.028 0.000 1.312 62 Q HN 0.525 nan 8.270 nan 0.000 0.450 63 E N 0.320 120.557 120.200 0.061 0.000 2.390 63 E HA 0.428 4.771 4.350 -0.011 0.000 0.261 63 E C -0.953 175.695 176.600 0.080 0.000 1.076 63 E CA -0.132 56.317 56.400 0.082 0.000 0.905 63 E CB 0.990 30.724 29.700 0.058 0.000 0.984 63 E HN 0.551 nan 8.360 nan 0.000 0.427 64 A N 1.666 124.558 122.820 0.121 0.000 2.574 64 A HA 0.525 4.839 4.320 -0.011 0.000 0.297 64 A C -1.196 176.476 177.584 0.146 0.000 1.062 64 A CA -0.644 51.455 52.037 0.102 0.000 0.686 64 A CB 1.615 20.657 19.000 0.070 0.000 1.285 64 A HN 0.294 nan 8.150 nan 0.000 0.403 65 V N 1.363 121.322 119.914 0.075 0.000 2.555 65 V HA 0.629 4.742 4.120 -0.011 0.000 0.302 65 V C -0.646 175.450 176.094 0.002 0.000 1.038 65 V CA -0.520 61.807 62.300 0.045 0.000 0.887 65 V CB 1.776 33.601 31.823 0.005 0.000 0.991 65 V HN 0.739 nan 8.190 nan 0.000 0.434 66 V N 4.481 124.383 119.914 -0.019 0.000 2.483 66 V HA 0.452 4.565 4.120 -0.011 0.000 0.297 66 V C -0.106 175.824 176.094 -0.273 0.000 1.027 66 V CA -0.913 61.265 62.300 -0.203 0.000 0.855 66 V CB 1.698 33.339 31.823 -0.302 0.000 0.995 66 V HN 0.845 nan 8.190 nan 0.000 0.424 67 K N 3.552 123.784 120.400 -0.280 0.000 2.143 67 K HA 0.645 4.959 4.320 -0.011 0.000 0.272 67 K C -1.565 174.830 176.600 -0.341 0.000 1.001 67 K CA -0.437 55.754 56.287 -0.161 0.000 0.915 67 K CB 0.928 33.388 32.500 -0.067 0.000 1.047 67 K HN 0.472 nan 8.250 nan 0.000 0.458 68 F N 3.107 123.019 119.950 -0.063 0.000 2.449 68 F HA 0.172 4.690 4.527 -0.015 0.000 0.342 68 F C 0.885 176.682 175.800 -0.004 0.000 1.127 68 F CA -0.543 57.414 58.000 -0.072 0.000 0.975 68 F CB 1.559 40.461 39.000 -0.164 0.000 1.146 68 F HN 0.697 nan 8.300 nan 0.000 0.444 69 D N 0.946 121.456 120.400 0.184 0.000 2.531 69 D HA 0.004 4.637 4.640 -0.011 0.000 0.263 69 D C 0.025 176.431 176.300 0.177 0.000 1.057 69 D CA 0.204 54.292 54.000 0.148 0.000 0.909 69 D CB 0.255 41.108 40.800 0.088 0.000 1.236 69 D HN 0.181 nan 8.370 nan 0.000 0.494 70 K N 1.940 122.483 120.400 0.240 0.000 2.322 70 K HA 0.236 4.549 4.320 -0.011 0.000 0.283 70 K C 0.313 177.079 176.600 0.277 0.000 1.042 70 K CA -0.107 56.314 56.287 0.224 0.000 0.958 70 K CB 1.743 34.372 32.500 0.215 0.000 0.984 70 K HN 0.269 nan 8.250 nan 0.000 0.473 71 E N 0.487 120.793 120.200 0.178 0.000 2.374 71 E HA 0.419 4.763 4.350 -0.011 0.000 0.260 71 E C 0.461 177.142 176.600 0.136 0.000 1.101 71 E CA -0.179 56.320 56.400 0.164 0.000 0.907 71 E CB 0.856 30.611 29.700 0.091 0.000 1.014 71 E HN 0.767 nan 8.360 nan 0.000 0.427 72 G N -0.255 108.625 108.800 0.133 0.000 2.346 72 G HA2 -0.032 3.921 3.960 -0.011 0.000 0.294 72 G HA3 -0.032 3.921 3.960 -0.011 0.000 0.294 72 G C -1.421 173.523 174.900 0.074 0.000 1.294 72 G CA -0.894 44.227 45.100 0.035 0.000 0.962 72 G HN 0.388 nan 8.290 nan 0.000 0.508 73 V N 0.779 120.668 119.914 -0.041 0.000 2.394 73 V HA 0.662 4.776 4.120 -0.011 0.000 0.282 73 V C -0.859 175.151 176.094 -0.141 0.000 1.031 73 V CA -0.435 61.873 62.300 0.013 0.000 0.881 73 V CB 0.891 32.750 31.823 0.060 0.000 0.982 73 V HN 0.604 nan 8.190 nan 0.000 0.451 74 Y N 2.079 122.331 120.300 -0.079 0.000 2.409 74 Y HA 0.748 5.293 4.550 -0.007 0.000 0.343 74 Y C 0.646 176.338 175.900 -0.345 0.000 0.973 74 Y CA -0.604 57.360 58.100 -0.226 0.000 1.064 74 Y CB 2.402 40.766 38.460 -0.159 0.000 1.207 74 Y HN 0.704 nan 8.280 nan 0.000 0.452 75 G N 2.519 111.134 108.800 -0.308 0.000 2.461 75 G HA2 0.667 4.621 3.960 -0.011 0.000 0.323 75 G HA3 0.667 4.621 3.960 -0.011 0.000 0.323 75 G C -1.802 172.806 174.900 -0.486 0.000 1.229 75 G CA -0.436 44.525 45.100 -0.232 0.000 0.941 75 G HN 0.326 nan 8.290 nan 0.000 0.477 76 F N 0.291 120.246 119.950 0.008 0.000 2.563 76 F HA 0.605 5.126 4.527 -0.010 0.000 0.316 76 F C 0.445 176.259 175.800 0.025 0.000 1.076 76 F CA -0.885 57.082 58.000 -0.054 0.000 0.921 76 F CB 2.852 41.733 39.000 -0.198 0.000 1.209 76 F HN 0.570 nan 8.300 nan 0.000 0.462 77 K N 0.096 120.659 120.400 0.272 0.000 2.350 77 K HA 0.740 5.053 4.320 -0.011 0.000 0.241 77 K C -1.415 175.421 176.600 0.394 0.000 0.994 77 K CA -0.864 55.636 56.287 0.356 0.000 0.839 77 K CB 1.909 34.536 32.500 0.212 0.000 1.244 77 K HN 0.667 nan 8.250 nan 0.000 0.443 78 C N 2.207 121.764 119.300 0.429 0.000 2.246 78 C HA 0.557 5.010 4.460 -0.011 0.000 0.329 78 C C 1.683 176.782 174.990 0.182 0.000 1.221 78 C CA -0.066 59.119 59.018 0.278 0.000 1.697 78 C CB -0.883 26.957 27.740 0.167 0.000 2.312 78 C HN 0.931 nan 8.230 nan 0.000 0.509 79 A N 7.829 130.710 122.820 0.101 0.000 1.869 79 A HA -0.078 4.235 4.320 -0.011 0.000 0.218 79 A C 0.094 177.693 177.584 0.026 0.000 1.203 79 A CA 2.257 54.332 52.037 0.064 0.000 0.638 79 A CB -1.721 17.303 19.000 0.040 0.000 0.831 79 A HN 0.809 nan 8.150 nan 0.000 0.450 80 P HA -0.105 nan 4.420 nan 0.000 0.221 80 P C 0.083 177.218 177.300 -0.275 0.000 1.150 80 P CA 1.430 64.377 63.100 -0.255 0.000 0.800 80 P CB -0.347 31.051 31.700 -0.503 0.000 0.787 81 H N -3.264 115.878 119.070 0.120 0.000 2.486 81 H HA 0.147 4.696 4.556 -0.012 0.000 0.284 81 H C 1.263 176.669 175.328 0.130 0.000 1.103 81 H CA -0.486 55.623 56.048 0.103 0.000 1.089 81 H CB -0.277 29.537 29.762 0.087 0.000 1.603 81 H HN -0.014 nan 8.280 nan 0.000 0.557 82 Y N 1.236 121.615 120.300 0.132 0.000 2.181 82 Y HA -0.234 4.309 4.550 -0.012 0.000 0.288 82 Y C 1.945 177.915 175.900 0.115 0.000 1.146 82 Y CA 1.392 59.568 58.100 0.127 0.000 1.164 82 Y CB 0.008 38.539 38.460 0.118 0.000 0.982 82 Y HN 0.189 nan 8.280 nan 0.000 0.515 83 M N -0.427 119.122 119.600 -0.084 0.000 2.279 83 M HA -0.179 4.294 4.480 -0.011 0.000 0.264 83 M C 1.731 177.973 176.300 -0.096 0.000 1.062 83 M CA 1.460 56.678 55.300 -0.137 0.000 1.099 83 M CB -0.896 31.709 32.600 0.009 0.000 1.394 83 M HN 0.415 nan 8.290 nan 0.000 0.426 84 M N -1.010 118.580 119.600 -0.017 0.000 2.563 84 M HA 0.146 4.620 4.480 -0.011 0.000 0.231 84 M C 0.935 177.218 176.300 -0.028 0.000 1.136 84 M CA 0.262 55.560 55.300 -0.004 0.000 1.026 84 M CB -0.011 32.614 32.600 0.043 0.000 1.597 84 M HN 0.488 nan 8.290 nan 0.000 0.495 85 G N 1.770 110.528 108.800 -0.070 0.000 2.147 85 G HA2 -0.283 3.670 3.960 -0.011 0.000 0.244 85 G HA3 -0.283 3.670 3.960 -0.011 0.000 0.244 85 G C 0.088 175.005 174.900 0.029 0.000 1.005 85 G CA -0.086 44.982 45.100 -0.053 0.000 0.713 85 G HN 0.511 nan 8.290 nan 0.000 0.515 86 M N 1.350 121.000 119.600 0.084 0.000 2.319 86 M HA 0.517 4.990 4.480 -0.011 0.000 0.343 86 M C 0.388 176.883 176.300 0.325 0.000 1.364 86 M CA -0.417 54.942 55.300 0.099 0.000 1.292 86 M CB 0.316 32.927 32.600 0.017 0.000 1.432 86 M HN 0.573 nan 8.290 nan 0.000 0.448 87 V N 1.659 121.805 119.914 0.387 0.000 3.078 87 V HA 1.074 5.188 4.120 -0.011 0.000 0.311 87 V C -0.993 175.325 176.094 0.374 0.000 1.138 87 V CA -0.801 61.742 62.300 0.405 0.000 1.007 87 V CB 1.504 33.443 31.823 0.194 0.000 1.045 87 V HN 0.771 nan 8.190 nan 0.000 0.432 88 A N 2.304 125.221 122.820 0.163 0.000 2.556 88 A HA 0.952 5.266 4.320 -0.011 0.000 0.294 88 A C -1.684 175.915 177.584 0.025 0.000 1.091 88 A CA -0.696 51.361 52.037 0.034 0.000 0.704 88 A CB 1.957 20.819 19.000 -0.229 0.000 1.300 88 A HN 1.683 nan 8.150 nan 0.000 0.406 89 L N 1.274 122.479 121.223 -0.030 0.000 2.385 89 L HA 0.742 5.075 4.340 -0.011 0.000 0.273 89 L C -1.315 175.529 176.870 -0.043 0.000 0.990 89 L CA -0.376 54.412 54.840 -0.087 0.000 0.821 89 L CB 2.073 43.965 42.059 -0.278 0.000 1.279 89 L HN 0.478 nan 8.230 nan 0.000 0.412 90 V N 5.368 125.293 119.914 0.019 0.000 2.409 90 V HA 0.593 4.707 4.120 -0.011 0.000 0.291 90 V C -0.502 175.585 176.094 -0.012 0.000 1.020 90 V CA -0.717 61.554 62.300 -0.049 0.000 0.848 90 V CB 1.759 33.516 31.823 -0.110 0.000 0.990 90 V HN 0.586 nan 8.190 nan 0.000 0.430 91 V N 3.407 123.270 119.914 -0.084 0.000 2.409 91 V HA 0.794 4.907 4.120 -0.011 0.000 0.291 91 V C -0.527 175.528 176.094 -0.064 0.000 1.020 91 V CA -0.620 61.669 62.300 -0.018 0.000 0.848 91 V CB 1.565 33.376 31.823 -0.020 0.000 0.990 91 V HN 0.474 nan 8.190 nan 0.000 0.430 92 V N 5.678 125.606 119.914 0.023 0.000 2.417 92 V HA 0.899 5.012 4.120 -0.011 0.000 0.291 92 V C 1.151 177.271 176.094 0.043 0.000 1.024 92 V CA 0.665 62.968 62.300 0.005 0.000 0.861 92 V CB 0.507 32.386 31.823 0.092 0.000 0.985 92 V HN 1.773 nan 8.190 nan 0.000 0.436 93 G N 4.966 113.775 108.800 0.014 0.000 2.601 93 G HA2 -0.223 3.731 3.960 -0.011 0.000 0.261 93 G HA3 -0.223 3.731 3.960 -0.011 0.000 0.261 93 G C 0.079 174.992 174.900 0.022 0.000 1.289 93 G CA 0.512 45.627 45.100 0.024 0.000 0.920 93 G HN 0.676 nan 8.290 nan 0.000 0.571 94 D N 0.389 120.804 120.400 0.025 0.000 2.417 94 D HA 0.140 4.774 4.640 -0.011 0.000 0.207 94 D C 1.101 177.416 176.300 0.025 0.000 1.075 94 D CA 0.263 54.275 54.000 0.021 0.000 0.851 94 D CB 0.226 41.036 40.800 0.016 0.000 0.976 94 D HN 0.396 nan 8.370 nan 0.000 0.505 95 K N 1.366 121.784 120.400 0.030 0.000 2.401 95 K HA 0.186 4.499 4.320 -0.011 0.000 0.278 95 K C 0.707 177.322 176.600 0.026 0.000 1.018 95 K CA 0.136 56.439 56.287 0.027 0.000 0.981 95 K CB 1.184 33.701 32.500 0.029 0.000 0.933 95 K HN -0.167 nan 8.250 nan 0.000 0.477 96 R N 2.329 122.841 120.500 0.020 0.000 2.642 96 R HA 0.043 4.376 4.340 -0.011 0.000 0.435 96 R C -0.094 176.213 176.300 0.011 0.000 1.046 96 R CA -0.173 55.940 56.100 0.022 0.000 1.103 96 R CB 0.245 30.563 30.300 0.029 0.000 1.425 96 R HN 0.624 nan 8.270 nan 0.000 0.586 97 D N 1.679 122.081 120.400 0.004 0.000 2.133 97 D HA -0.184 4.449 4.640 -0.011 0.000 0.195 97 D C 1.421 177.714 176.300 -0.012 0.000 0.997 97 D CA 1.507 55.504 54.000 -0.004 0.000 0.840 97 D CB 0.047 40.843 40.800 -0.006 0.000 0.947 97 D HN 0.335 nan 8.370 nan 0.000 0.452 98 N N 0.605 119.292 118.700 -0.021 0.000 2.336 98 N HA -0.052 4.682 4.740 -0.011 0.000 0.189 98 N C 1.678 177.183 175.510 -0.007 0.000 1.113 98 N CA -0.111 52.921 53.050 -0.030 0.000 0.858 98 N CB -0.080 38.367 38.487 -0.066 0.000 0.970 98 N HN 0.113 nan 8.380 nan 0.000 0.471 99 L N 1.743 122.975 121.223 0.016 0.000 1.989 99 L HA -0.153 4.181 4.340 -0.011 0.000 0.211 99 L C 2.474 179.337 176.870 -0.011 0.000 1.071 99 L CA 1.973 56.842 54.840 0.049 0.000 0.749 99 L CB -0.959 41.135 42.059 0.057 0.000 0.890 99 L HN 0.158 nan 8.230 nan 0.000 0.431 100 E N -0.291 119.890 120.200 -0.031 0.000 2.077 100 E HA -0.161 4.183 4.350 -0.011 0.000 0.193 100 E C 2.072 178.630 176.600 -0.070 0.000 0.989 100 E CA 1.531 57.893 56.400 -0.064 0.000 0.800 100 E CB -0.429 29.245 29.700 -0.044 0.000 0.746 100 E HN 0.531 nan 8.360 nan 0.000 0.452 101 A N 0.868 123.661 122.820 -0.045 0.000 1.883 101 A HA -0.091 4.223 4.320 -0.011 0.000 0.217 101 A C 2.475 180.038 177.584 -0.036 0.000 1.186 101 A CA 2.429 54.442 52.037 -0.040 0.000 0.624 101 A CB -1.143 17.838 19.000 -0.032 0.000 0.822 101 A HN 0.404 nan 8.150 nan 0.000 0.444 102 A N -0.843 121.970 122.820 -0.011 0.000 1.930 102 A HA -0.105 4.208 4.320 -0.011 0.000 0.217 102 A C 2.138 179.732 177.584 0.016 0.000 1.175 102 A CA 1.782 53.855 52.037 0.059 0.000 0.627 102 A CB -0.388 18.699 19.000 0.144 0.000 0.815 102 A HN 0.498 nan 8.150 nan 0.000 0.443 103 K N -0.069 120.191 120.400 -0.232 0.000 2.211 103 K HA -0.040 4.274 4.320 -0.011 0.000 0.203 103 K C 1.818 178.242 176.600 -0.294 0.000 1.050 103 K CA 1.190 57.085 56.287 -0.653 0.000 0.945 103 K CB -0.063 31.969 32.500 -0.780 0.000 0.732 103 K HN 0.457 nan 8.250 nan 0.000 0.451 104 S N 0.389 115.994 115.700 -0.158 0.000 2.515 104 S HA -0.000 4.463 4.470 -0.011 0.000 0.231 104 S C 0.501 175.054 174.600 -0.079 0.000 0.987 104 S CA 0.053 58.192 58.200 -0.101 0.000 0.936 104 S CB 0.182 63.335 63.200 -0.079 0.000 0.766 104 S HN -0.013 nan 8.310 nan 0.000 0.528 105 V N 2.947 122.825 119.914 -0.060 0.000 2.655 105 V HA 0.055 4.168 4.120 -0.011 0.000 0.300 105 V C 0.320 176.263 176.094 -0.251 0.000 1.044 105 V CA 0.071 62.300 62.300 -0.118 0.000 1.095 105 V CB 0.672 32.463 31.823 -0.052 0.000 0.952 105 V HN 0.425 nan 8.190 nan 0.000 0.485 106 Q N 3.249 122.856 119.800 -0.322 0.000 2.205 106 Q HA 0.670 5.003 4.340 -0.011 0.000 0.249 106 Q C -1.178 174.499 176.000 -0.539 0.000 0.948 106 Q CA -0.643 54.994 55.803 -0.277 0.000 0.895 106 Q CB 1.872 30.549 28.738 -0.102 0.000 1.249 106 Q HN 0.837 nan 8.270 nan 0.000 0.458 107 H N -1.226 117.904 119.070 0.100 0.000 2.966 107 H HA 0.204 4.754 4.556 -0.011 0.000 0.330 107 H C -1.032 174.322 175.328 0.043 0.000 1.292 107 H CA -1.132 54.988 56.048 0.120 0.000 1.127 107 H CB 0.936 30.772 29.762 0.123 0.000 1.863 107 H HN 0.720 nan 8.280 nan 0.000 0.543 108 N N -0.066 118.703 118.700 0.115 0.000 2.371 108 N HA -0.000 4.733 4.740 -0.011 0.000 0.243 108 N C 0.976 176.511 175.510 0.041 0.000 1.287 108 N CA -0.503 52.569 53.050 0.036 0.000 0.911 108 N CB 1.240 39.709 38.487 -0.031 0.000 1.142 108 N HN 0.626 nan 8.380 nan 0.000 0.451 109 K N -0.470 119.946 120.400 0.026 0.000 2.034 109 K HA -0.243 4.071 4.320 -0.011 0.000 0.214 109 K C 1.683 178.293 176.600 0.016 0.000 1.051 109 K CA 1.789 58.091 56.287 0.025 0.000 0.931 109 K CB -0.371 32.139 32.500 0.016 0.000 0.715 109 K HN 0.651 nan 8.250 nan 0.000 0.446 110 L N 1.048 122.267 121.223 -0.006 0.000 2.046 110 L HA -0.129 4.205 4.340 -0.011 0.000 0.208 110 L C 1.898 178.752 176.870 -0.026 0.000 1.077 110 L CA 2.193 57.023 54.840 -0.018 0.000 0.747 110 L CB -1.272 40.771 42.059 -0.027 0.000 0.896 110 L HN 0.150 nan 8.230 nan 0.000 0.432 111 T N -0.709 113.813 114.554 -0.055 0.000 2.812 111 T HA -0.170 4.174 4.350 -0.011 0.000 0.264 111 T C 1.789 176.473 174.700 -0.026 0.000 1.042 111 T CA 1.474 63.525 62.100 -0.081 0.000 1.140 111 T CB -0.171 68.578 68.868 -0.199 0.000 0.870 111 T HN 0.386 nan 8.240 nan 0.000 0.445 112 Q N 1.254 121.081 119.800 0.046 0.000 2.096 112 Q HA -0.103 4.231 4.340 -0.011 0.000 0.204 112 Q C 2.032 178.078 176.000 0.077 0.000 0.982 112 Q CA 1.504 57.369 55.803 0.104 0.000 0.850 112 Q CB -0.135 28.678 28.738 0.126 0.000 0.901 112 Q HN 0.141 nan 8.270 nan 0.000 0.422 113 K N -0.056 120.372 120.400 0.047 0.000 2.211 113 K HA -0.030 4.284 4.320 -0.011 0.000 0.203 113 K C 2.049 178.672 176.600 0.039 0.000 1.050 113 K CA 0.984 57.295 56.287 0.041 0.000 0.945 113 K CB -0.157 32.359 32.500 0.026 0.000 0.732 113 K HN 0.269 nan 8.250 nan 0.000 0.451 114 R N 0.171 120.688 120.500 0.028 0.000 2.093 114 R HA 0.113 4.446 4.340 -0.011 0.000 0.224 114 R C 2.357 178.677 176.300 0.034 0.000 1.101 114 R CA 0.630 56.744 56.100 0.024 0.000 0.979 114 R CB -0.198 30.110 30.300 0.013 0.000 0.877 114 R HN 0.096 nan 8.270 nan 0.000 0.441 115 L N 0.606 121.862 121.223 0.055 0.000 2.156 115 L HA -0.151 4.183 4.340 -0.011 0.000 0.208 115 L C 1.648 178.634 176.870 0.192 0.000 1.095 115 L CA 0.845 55.744 54.840 0.100 0.000 0.770 115 L CB -0.402 41.779 42.059 0.203 0.000 0.914 115 L HN 0.103 nan 8.230 nan 0.000 0.439 116 D N 0.323 120.829 120.400 0.175 0.000 2.126 116 D HA -0.183 4.451 4.640 -0.011 0.000 0.190 116 D C -0.517 175.871 176.300 0.147 0.000 1.001 116 D CA 1.677 55.782 54.000 0.175 0.000 0.841 116 D CB -1.509 39.355 40.800 0.107 0.000 0.949 116 D HN 0.300 nan 8.370 nan 0.000 0.446 117 P HA 0.002 nan 4.420 nan 0.000 0.225 117 P C 1.751 179.073 177.300 0.036 0.000 1.156 117 P CA 0.626 63.760 63.100 0.056 0.000 0.787 117 P CB -0.031 31.689 31.700 0.035 0.000 0.802 118 L N -2.527 118.701 121.223 0.007 0.000 2.072 118 L HA -0.070 4.263 4.340 -0.011 0.000 0.205 118 L C 2.382 179.193 176.870 -0.098 0.000 1.079 118 L CA 1.205 55.995 54.840 -0.084 0.000 0.752 118 L CB -1.035 40.925 42.059 -0.166 0.000 0.906 118 L HN -0.146 nan 8.230 nan 0.000 0.436 119 F N 0.660 120.620 119.950 0.017 0.000 2.134 119 F HA -0.211 4.310 4.527 -0.009 0.000 0.299 119 F C 2.655 178.463 175.800 0.012 0.000 1.097 119 F CA 1.291 59.301 58.000 0.016 0.000 1.264 119 F CB -0.800 38.213 39.000 0.022 0.000 1.001 119 F HN 0.004 nan 8.300 nan 0.000 0.479 120 A N -0.553 122.378 122.820 0.185 0.000 1.940 120 A HA -0.259 4.055 4.320 -0.011 0.000 0.219 120 A C 2.011 179.636 177.584 0.069 0.000 1.176 120 A CA 1.744 53.846 52.037 0.108 0.000 0.631 120 A CB -0.811 18.235 19.000 0.078 0.000 0.814 120 A HN 0.508 nan 8.150 nan 0.000 0.446 121 Q N -1.526 118.301 119.800 0.045 0.000 2.482 121 Q HA 0.096 4.429 4.340 -0.011 0.000 0.209 121 Q C 0.722 176.730 176.000 0.013 0.000 0.961 121 Q CA 0.235 56.048 55.803 0.018 0.000 0.945 121 Q CB 0.107 28.843 28.738 -0.004 0.000 1.012 121 Q HN 0.581 nan 8.270 nan 0.000 0.515 122 I N -0.739 119.850 120.570 0.033 0.000 4.187 122 I HA 0.036 4.199 4.170 -0.011 0.000 0.326 122 I C 0.704 176.856 176.117 0.058 0.000 1.302 122 I CA 0.524 61.846 61.300 0.037 0.000 1.196 122 I CB 0.426 38.446 38.000 0.034 0.000 1.095 122 I HN 0.018 nan 8.210 nan 0.000 0.411 123 Q N 0.000 119.842 119.800 0.070 0.000 2.315 123 Q HA 0.000 4.333 4.340 -0.011 0.000 0.214 123 Q CA 0.000 55.838 55.803 0.059 0.000 1.022 123 Q CB 0.000 28.779 28.738 0.068 0.000 1.108 123 Q HN 0.000 nan 8.270 nan 0.000 0.481