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 1vq6_1_D DATA FIRST_RESID 10 DATA SEQUENCE FHEMREPRIE KVVVHMGIGH XXXXXANAED ILGEITGQMP VRTKAKRTVG DATA SEQUENCE EFDIREGDPI GAKVTLRDEM AEEFLQTALP LAELATSQFD DTGNFSFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLD VTVNLVRPGY RVAKRDKASR SIPTKHRLNP DATA SEQUENCE ADAVAFIEST YDVEV 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.884 175.800 0.140 0.000 0.967 10 F CA 0.000 58.079 58.000 0.132 0.000 1.383 10 F CB 0.000 39.081 39.000 0.134 0.000 1.145 11 H N 1.501 119.977 119.070 -0.990 0.000 2.355 11 H HA 0.174 4.730 4.556 -0.000 0.000 0.303 11 H C 1.755 176.929 175.328 -0.258 0.000 1.061 11 H CA 1.539 57.251 56.048 -0.561 0.000 1.368 11 H CB -0.930 28.349 29.762 -0.804 0.000 1.412 11 H HN 0.598 nan 8.280 nan 0.000 0.523 12 E N 0.614 120.114 120.200 -1.168 0.000 2.108 12 E HA -0.162 4.188 4.350 -0.000 0.000 0.203 12 E C 0.773 177.209 176.600 -0.273 0.000 1.022 12 E CA 1.540 57.542 56.400 -0.663 0.000 0.823 12 E CB 0.061 29.394 29.700 -0.612 0.000 0.744 12 E HN 0.261 nan 8.360 nan 0.000 0.456 13 M N 0.342 119.829 119.600 -0.187 0.000 3.057 13 M HA 0.167 4.647 4.480 -0.000 0.000 0.246 13 M C 0.528 176.845 176.300 0.028 0.000 1.289 13 M CA 0.506 55.780 55.300 -0.044 0.000 1.161 13 M CB 0.341 32.942 32.600 0.002 0.000 1.302 13 M HN 0.084 nan 8.290 nan 0.000 0.483 14 R N 0.111 120.590 120.500 -0.035 0.000 2.658 14 R HA 0.099 4.439 4.340 -0.000 0.000 0.223 14 R C -0.055 176.200 176.300 -0.074 0.000 0.985 14 R CA 0.128 56.207 56.100 -0.035 0.000 1.290 14 R CB 0.942 31.267 30.300 0.041 0.000 1.723 14 R HN 0.557 nan 8.270 nan 0.000 0.527 15 E N 3.766 123.927 120.200 -0.065 0.000 2.324 15 E HA 0.232 4.582 4.350 -0.000 0.000 0.271 15 E C -2.356 174.151 176.600 -0.154 0.000 1.028 15 E CA -1.902 54.467 56.400 -0.051 0.000 0.890 15 E CB 0.234 29.940 29.700 0.011 0.000 1.004 15 E HN -0.160 nan 8.360 nan 0.000 0.431 16 P HA -0.127 nan 4.420 nan 0.000 0.272 16 P C -0.653 176.162 177.300 -0.808 0.000 1.225 16 P CA 0.426 63.159 63.100 -0.611 0.000 0.800 16 P CB 0.365 31.551 31.700 -0.857 0.000 0.894 17 R N -0.314 119.747 120.500 -0.733 0.000 2.709 17 R HA 0.472 4.812 4.340 -0.000 0.000 0.270 17 R C -1.583 174.575 176.300 -0.236 0.000 1.038 17 R CA -0.843 55.018 56.100 -0.399 0.000 0.872 17 R CB 0.473 30.676 30.300 -0.162 0.000 1.259 17 R HN 0.186 nan 8.270 nan 0.000 0.473 18 I N 2.522 123.079 120.570 -0.022 0.000 2.322 18 I HA 0.084 4.254 4.170 -0.000 0.000 0.292 18 I C 1.253 177.354 176.117 -0.025 0.000 1.060 18 I CA -0.030 61.283 61.300 0.022 0.000 1.309 18 I CB 1.531 39.610 38.000 0.132 0.000 1.415 18 I HN 0.864 nan 8.210 nan 0.000 0.492 19 E N 7.331 127.482 120.200 -0.082 0.000 2.086 19 E HA -0.018 4.332 4.350 -0.000 0.000 0.190 19 E C 0.066 176.633 176.600 -0.056 0.000 0.975 19 E CA 0.664 57.014 56.400 -0.082 0.000 0.813 19 E CB 0.534 30.137 29.700 -0.162 0.000 0.768 19 E HN 0.682 nan 8.360 nan 0.000 0.457 20 K N -1.129 119.228 120.400 -0.071 0.000 2.578 20 K HA 0.398 4.718 4.320 -0.000 0.000 0.269 20 K C -1.600 174.947 176.600 -0.089 0.000 0.941 20 K CA -0.865 55.381 56.287 -0.069 0.000 0.847 20 K CB 2.117 34.575 32.500 -0.070 0.000 1.397 20 K HN -0.132 nan 8.250 nan 0.000 0.422 21 V N 2.299 122.155 119.914 -0.098 0.000 2.380 21 V HA 0.275 4.395 4.120 -0.000 0.000 0.286 21 V C -0.701 175.278 176.094 -0.192 0.000 1.015 21 V CA -0.817 61.406 62.300 -0.129 0.000 0.834 21 V CB 1.519 33.305 31.823 -0.061 0.000 1.009 21 V HN 0.607 nan 8.190 nan 0.000 0.428 22 V N 5.820 125.621 119.914 -0.188 0.000 2.407 22 V HA 0.464 4.584 4.120 -0.000 0.000 0.278 22 V C 0.095 176.071 176.094 -0.196 0.000 1.037 22 V CA -0.571 61.619 62.300 -0.183 0.000 0.900 22 V CB 1.685 33.419 31.823 -0.149 0.000 0.983 22 V HN 0.716 nan 8.190 nan 0.000 0.459 23 V N 3.177 122.964 119.914 -0.212 0.000 2.350 23 V HA 0.673 4.793 4.120 -0.000 0.000 0.285 23 V C -0.420 175.640 176.094 -0.057 0.000 1.014 23 V CA -0.306 61.888 62.300 -0.177 0.000 0.831 23 V CB 1.105 32.739 31.823 -0.314 0.000 1.000 23 V HN 1.038 nan 8.190 nan 0.000 0.433 24 H N 5.522 124.509 119.070 -0.139 0.000 2.865 24 H HA 0.702 5.258 4.556 -0.000 0.000 0.372 24 H C -1.760 173.516 175.328 -0.087 0.000 1.173 24 H CA -1.679 54.305 56.048 -0.106 0.000 1.147 24 H CB 2.431 32.133 29.762 -0.101 0.000 1.805 24 H HN 0.673 nan 8.280 nan 0.000 0.553 25 M N 2.660 121.832 119.600 -0.713 0.000 2.043 25 M HA 0.271 4.751 4.480 -0.000 0.000 0.322 25 M C 0.349 176.228 176.300 -0.701 0.000 0.962 25 M CA -0.763 54.154 55.300 -0.639 0.000 0.927 25 M CB 1.894 34.328 32.600 -0.278 0.000 1.466 25 M HN 0.829 nan 8.290 nan 0.000 0.412 26 G N 4.164 112.532 108.800 -0.721 0.000 2.741 26 G HA2 0.392 4.352 3.960 -0.000 0.000 0.301 26 G HA3 0.392 4.352 3.960 -0.000 0.000 0.301 26 G C 0.516 175.312 174.900 -0.173 0.000 0.834 26 G CA -0.267 44.693 45.100 -0.234 0.000 1.683 26 G HN 0.754 nan 8.290 nan 0.000 0.506 27 I N 1.435 121.887 120.570 -0.197 0.000 3.158 27 I HA 0.301 4.471 4.170 -0.000 0.000 0.224 27 I C 1.984 177.893 176.117 -0.345 0.000 1.041 27 I CA 1.014 62.153 61.300 -0.269 0.000 1.433 27 I CB 0.073 37.892 38.000 -0.303 0.000 1.288 27 I HN 0.508 nan 8.210 nan 0.000 0.424 28 G N -0.345 108.189 108.800 -0.444 0.000 2.789 28 G HA2 0.033 3.993 3.960 -0.000 0.000 0.218 28 G HA3 0.033 3.993 3.960 -0.000 0.000 0.218 28 G C -0.219 174.489 174.900 -0.320 0.000 0.980 28 G CA -0.019 44.874 45.100 -0.345 0.000 0.848 28 G HN 0.800 nan 8.290 nan 0.000 0.591 36 N N 1.241 119.944 118.700 0.005 0.000 2.334 36 N HA -0.159 4.581 4.740 -0.000 0.000 0.187 36 N C 1.568 177.075 175.510 -0.006 0.000 1.016 36 N CA 2.137 55.188 53.050 0.001 0.000 0.879 36 N CB -0.630 37.861 38.487 0.007 0.000 0.965 36 N HN 0.977 nan 8.380 nan 0.000 0.438 37 A N 1.340 124.153 122.820 -0.013 0.000 1.940 37 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 37 A C 2.129 179.698 177.584 -0.025 0.000 1.176 37 A CA 1.476 53.498 52.037 -0.025 0.000 0.631 37 A CB -0.698 18.273 19.000 -0.047 0.000 0.814 37 A HN 0.450 nan 8.150 nan 0.000 0.446 38 E N 0.072 120.258 120.200 -0.024 0.000 2.147 38 E HA -0.255 4.095 4.350 -0.000 0.000 0.199 38 E C 1.463 178.054 176.600 -0.016 0.000 1.005 38 E CA 1.306 57.693 56.400 -0.022 0.000 0.810 38 E CB -0.321 29.367 29.700 -0.019 0.000 0.736 38 E HN 0.615 nan 8.360 nan 0.000 0.460 39 D N 0.780 121.174 120.400 -0.010 0.000 2.127 39 D HA -0.219 4.421 4.640 -0.000 0.000 0.190 39 D C 2.222 178.522 176.300 -0.000 0.000 1.000 39 D CA 1.849 55.847 54.000 -0.005 0.000 0.839 39 D CB -0.426 40.373 40.800 -0.002 0.000 0.955 39 D HN 0.384 nan 8.370 nan 0.000 0.446 40 I N -1.133 119.437 120.570 0.001 0.000 2.286 40 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 40 I C 2.590 178.717 176.117 0.017 0.000 1.115 40 I CA 0.944 62.250 61.300 0.010 0.000 1.392 40 I CB -0.633 37.373 38.000 0.009 0.000 1.065 40 I HN -0.064 nan 8.210 nan 0.000 0.418 41 L N 1.772 122.996 121.223 0.002 0.000 1.989 41 L HA -0.139 4.201 4.340 -0.000 0.000 0.211 41 L C 2.922 179.790 176.870 -0.003 0.000 1.071 41 L CA 1.901 56.738 54.840 -0.005 0.000 0.749 41 L CB -1.240 40.797 42.059 -0.035 0.000 0.890 41 L HN 0.445 nan 8.230 nan 0.000 0.431 42 G N -0.662 108.133 108.800 -0.008 0.000 2.442 42 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 42 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 42 G C 1.413 176.320 174.900 0.013 0.000 1.141 42 G CA 0.703 45.799 45.100 -0.006 0.000 0.763 42 G HN 0.454 nan 8.290 nan 0.000 0.554 43 E N -0.470 119.743 120.200 0.022 0.000 2.158 43 E HA 0.081 4.431 4.350 -0.000 0.000 0.191 43 E C 2.268 178.904 176.600 0.060 0.000 0.982 43 E CA 0.235 56.654 56.400 0.032 0.000 0.823 43 E CB 0.032 29.747 29.700 0.025 0.000 0.766 43 E HN 0.520 nan 8.360 nan 0.000 0.468 44 I N 1.067 121.689 120.570 0.086 0.000 2.584 44 I HA -0.162 4.008 4.170 -0.000 0.000 0.255 44 I C 2.318 178.598 176.117 0.272 0.000 1.145 44 I CA 1.264 62.664 61.300 0.167 0.000 1.462 44 I CB 0.060 38.186 38.000 0.211 0.000 1.102 44 I HN 0.154 nan 8.210 nan 0.000 0.433 45 T N -2.504 112.136 114.554 0.143 0.000 2.898 45 T HA 0.283 4.633 4.350 -0.000 0.000 0.241 45 T C 1.500 176.237 174.700 0.062 0.000 1.024 45 T CA 0.804 62.940 62.100 0.061 0.000 1.174 45 T CB 0.116 68.894 68.868 -0.150 0.000 0.873 45 T HN 0.400 nan 8.240 nan 0.000 0.422 46 G N 1.210 110.023 108.800 0.022 0.000 2.234 46 G HA2 0.044 4.004 3.960 -0.000 0.000 0.153 46 G HA3 0.044 4.004 3.960 -0.000 0.000 0.153 46 G C -0.227 174.672 174.900 -0.002 0.000 1.013 46 G CA 0.049 45.161 45.100 0.020 0.000 0.712 46 G HN 1.031 nan 8.290 nan 0.000 0.491 47 Q N -0.432 119.357 119.800 -0.019 0.000 2.482 47 Q HA 0.750 5.090 4.340 -0.000 0.000 0.286 47 Q C -0.005 175.976 176.000 -0.031 0.000 1.007 47 Q CA -1.272 54.517 55.803 -0.025 0.000 0.801 47 Q CB 0.891 29.609 28.738 -0.033 0.000 1.455 47 Q HN 0.159 nan 8.270 nan 0.000 0.398 48 M N 1.465 121.050 119.600 -0.026 0.000 2.235 48 M HA 0.119 4.599 4.480 -0.000 0.000 0.316 48 M C -1.997 174.283 176.300 -0.034 0.000 1.035 48 M CA -0.482 54.803 55.300 -0.026 0.000 1.084 48 M CB -0.300 32.287 32.600 -0.021 0.000 1.529 48 M HN 0.552 nan 8.290 nan 0.000 0.440 49 P HA 0.499 nan 4.420 nan 0.000 0.306 49 P C -1.331 175.951 177.300 -0.029 0.000 1.309 49 P CA -0.602 62.478 63.100 -0.034 0.000 0.759 49 P CB 0.789 32.472 31.700 -0.029 0.000 1.314 50 V N 0.120 120.019 119.914 -0.025 0.000 2.655 50 V HA 0.304 4.424 4.120 -0.000 0.000 0.301 50 V C 0.054 176.139 176.094 -0.014 0.000 1.082 50 V CA -0.910 61.377 62.300 -0.022 0.000 0.899 50 V CB 1.646 33.454 31.823 -0.026 0.000 1.014 50 V HN 0.426 nan 8.190 nan 0.000 0.429 51 R N 1.900 122.391 120.500 -0.015 0.000 2.817 51 R HA 0.331 4.671 4.340 -0.000 0.000 0.264 51 R C -0.089 176.206 176.300 -0.008 0.000 1.009 51 R CA 0.217 56.310 56.100 -0.012 0.000 1.133 51 R CB 0.249 30.541 30.300 -0.014 0.000 1.013 51 R HN 0.743 nan 8.270 nan 0.000 0.453 52 T N 2.995 117.547 114.554 -0.004 0.000 2.965 52 T HA 0.301 4.651 4.350 -0.000 0.000 0.306 52 T C 0.118 174.813 174.700 -0.009 0.000 0.991 52 T CA -0.790 61.309 62.100 -0.001 0.000 1.001 52 T CB 1.706 70.594 68.868 0.032 0.000 0.984 52 T HN 0.267 nan 8.240 nan 0.000 0.446 53 K N 1.637 122.028 120.400 -0.015 0.000 2.731 53 K HA 0.879 5.199 4.320 -0.000 0.000 0.284 53 K C -0.025 176.565 176.600 -0.016 0.000 1.027 53 K CA -0.975 55.303 56.287 -0.016 0.000 1.040 53 K CB 0.545 33.035 32.500 -0.016 0.000 1.334 53 K HN 0.632 nan 8.250 nan 0.000 0.498 54 A N 0.370 123.182 122.820 -0.014 0.000 2.589 54 A HA 0.411 4.731 4.320 -0.000 0.000 0.296 54 A C -1.502 176.077 177.584 -0.009 0.000 1.062 54 A CA -0.876 51.153 52.037 -0.012 0.000 0.686 54 A CB 1.195 20.188 19.000 -0.010 0.000 1.282 54 A HN 0.529 nan 8.150 nan 0.000 0.404 55 K N 1.053 121.448 120.400 -0.008 0.000 2.095 55 K HA 0.748 5.068 4.320 -0.000 0.000 0.252 55 K C -0.406 176.194 176.600 0.001 0.000 0.977 55 K CA -0.598 55.686 56.287 -0.005 0.000 0.900 55 K CB 1.005 33.501 32.500 -0.007 0.000 1.060 55 K HN 0.806 nan 8.250 nan 0.000 0.449 56 R N -0.576 119.926 120.500 0.004 0.000 3.683 56 R HA -0.152 4.188 4.340 -0.000 0.000 0.557 56 R C -0.873 175.436 176.300 0.014 0.000 0.304 56 R CA 0.570 56.675 56.100 0.008 0.000 1.724 56 R CB -1.023 29.281 30.300 0.008 0.000 1.069 56 R HN 0.665 nan 8.270 nan 0.000 0.564 57 T N 1.098 115.664 114.554 0.020 0.000 2.855 57 T HA 0.636 4.986 4.350 -0.000 0.000 0.281 57 T C -0.535 174.186 174.700 0.035 0.000 1.007 57 T CA -0.767 61.352 62.100 0.031 0.000 1.009 57 T CB 1.769 70.658 68.868 0.036 0.000 0.983 57 T HN 0.312 nan 8.240 nan 0.000 0.455 58 V N 1.402 121.345 119.914 0.048 0.000 2.914 58 V HA 0.570 4.690 4.120 -0.000 0.000 0.314 58 V C 1.466 177.602 176.094 0.070 0.000 1.084 58 V CA -0.843 61.487 62.300 0.050 0.000 0.963 58 V CB 1.850 33.700 31.823 0.046 0.000 1.025 58 V HN 1.004 nan 8.190 nan 0.000 0.432 59 G N 0.978 109.811 108.800 0.055 0.000 2.470 59 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.220 59 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.220 59 G C 0.667 175.616 174.900 0.081 0.000 1.121 59 G CA 0.671 45.803 45.100 0.053 0.000 0.766 59 G HN 0.943 nan 8.290 nan 0.000 0.553 60 E N 0.000 120.256 120.200 0.094 0.000 2.975 60 E HA 0.110 4.460 4.350 -0.000 0.000 0.301 60 E C 0.300 177.033 176.600 0.222 0.000 1.554 60 E CA -0.868 55.606 56.400 0.124 0.000 1.716 60 E CB -1.179 28.575 29.700 0.090 0.000 1.365 60 E HN 0.405 nan 8.360 nan 0.000 0.469 61 F N 0.948 120.911 119.950 0.022 0.000 3.054 61 F HA -0.292 4.235 4.527 -0.000 0.000 0.264 61 F C -0.301 175.517 175.800 0.030 0.000 0.956 61 F CA 0.404 58.418 58.000 0.023 0.000 0.882 61 F CB -0.370 38.644 39.000 0.023 0.000 0.841 61 F HN 0.313 nan 8.300 nan 0.000 0.720 62 D N 1.284 121.795 120.400 0.186 0.000 2.863 62 D HA 0.230 4.870 4.640 -0.000 0.000 0.323 62 D C 1.167 177.508 176.300 0.068 0.000 1.286 62 D CA -0.021 54.018 54.000 0.066 0.000 0.921 62 D CB -0.128 40.703 40.800 0.051 0.000 1.024 62 D HN 0.470 nan 8.370 nan 0.000 0.505 63 I N -1.949 118.676 120.570 0.092 0.000 2.585 63 I HA 0.238 4.408 4.170 -0.000 0.000 0.254 63 I C 1.242 177.382 176.117 0.038 0.000 1.129 63 I CA -0.255 61.093 61.300 0.079 0.000 1.455 63 I CB -0.062 38.010 38.000 0.119 0.000 1.111 63 I HN -0.108 nan 8.210 nan 0.000 0.433 64 R N 3.041 123.550 120.500 0.015 0.000 2.561 64 R HA -0.111 4.229 4.340 -0.000 0.000 0.347 64 R C 1.288 177.587 176.300 -0.002 0.000 0.916 64 R CA 0.369 56.468 56.100 -0.001 0.000 1.063 64 R CB 0.187 30.471 30.300 -0.026 0.000 0.916 64 R HN 0.530 nan 8.270 nan 0.000 0.410 65 E N 3.152 123.354 120.200 0.003 0.000 2.002 65 E HA -0.127 4.223 4.350 -0.000 0.000 0.205 65 E C 0.305 176.901 176.600 -0.006 0.000 1.020 65 E CA 1.428 57.829 56.400 0.000 0.000 0.856 65 E CB -0.173 29.528 29.700 0.002 0.000 0.788 65 E HN 0.749 nan 8.360 nan 0.000 0.477 66 G N 1.320 110.116 108.800 -0.007 0.000 2.351 66 G HA2 0.331 4.291 3.960 -0.000 0.000 0.287 66 G HA3 0.331 4.291 3.960 -0.000 0.000 0.287 66 G C -1.209 173.683 174.900 -0.014 0.000 1.159 66 G CA 0.147 45.241 45.100 -0.010 0.000 0.929 66 G HN 0.460 nan 8.290 nan 0.000 0.435 67 D N 1.541 121.931 120.400 -0.017 0.000 2.602 67 D HA 0.102 4.742 4.640 -0.000 0.000 0.215 67 D C -3.300 172.987 176.300 -0.022 0.000 1.148 67 D CA -1.247 52.740 54.000 -0.021 0.000 0.764 67 D CB 0.404 41.187 40.800 -0.028 0.000 2.364 67 D HN 0.168 nan 8.370 nan 0.000 0.484 68 P HA 0.182 nan 4.420 nan 0.000 0.264 68 P C 0.288 177.570 177.300 -0.030 0.000 1.173 68 P CA 0.272 63.359 63.100 -0.021 0.000 0.761 68 P CB 0.595 32.285 31.700 -0.017 0.000 0.794 69 I N 0.144 120.692 120.570 -0.038 0.000 5.285 69 I HA 0.268 4.438 4.170 -0.000 0.000 0.351 69 I C 0.850 176.921 176.117 -0.078 0.000 1.206 69 I CA 0.099 61.359 61.300 -0.066 0.000 1.527 69 I CB 0.842 38.813 38.000 -0.048 0.000 1.694 69 I HN 0.503 nan 8.210 nan 0.000 0.585 70 G N 1.003 109.782 108.800 -0.035 0.000 2.550 70 G HA2 0.800 4.760 3.960 -0.000 0.000 0.293 70 G HA3 0.800 4.760 3.960 -0.000 0.000 0.293 70 G C -2.086 172.819 174.900 0.008 0.000 1.402 70 G CA 0.104 45.187 45.100 -0.028 0.000 0.784 70 G HN 0.152 nan 8.290 nan 0.000 0.482 71 A N -0.443 122.384 122.820 0.011 0.000 2.566 71 A HA 0.978 5.298 4.320 -0.000 0.000 0.292 71 A C -0.553 177.065 177.584 0.058 0.000 1.112 71 A CA -0.242 51.805 52.037 0.017 0.000 0.707 71 A CB 2.144 21.132 19.000 -0.021 0.000 1.302 71 A HN 1.423 nan 8.150 nan 0.000 0.409 72 K N -0.786 119.631 120.400 0.029 0.000 2.499 72 K HA 0.846 5.166 4.320 -0.000 0.000 0.277 72 K C -1.866 174.708 176.600 -0.042 0.000 1.025 72 K CA -0.826 55.476 56.287 0.024 0.000 0.900 72 K CB 2.082 34.592 32.500 0.016 0.000 1.494 72 K HN 0.626 nan 8.250 nan 0.000 0.442 73 V N 1.064 120.929 119.914 -0.082 0.000 2.655 73 V HA 0.312 4.432 4.120 -0.000 0.000 0.301 73 V C -1.027 174.981 176.094 -0.142 0.000 1.082 73 V CA -0.694 61.538 62.300 -0.115 0.000 0.899 73 V CB 1.906 33.638 31.823 -0.152 0.000 1.014 73 V HN 0.963 nan 8.190 nan 0.000 0.429 74 T N 3.680 118.167 114.554 -0.113 0.000 2.738 74 T HA 0.759 5.109 4.350 -0.000 0.000 0.298 74 T C -0.548 174.087 174.700 -0.108 0.000 0.962 74 T CA -0.422 61.612 62.100 -0.109 0.000 0.972 74 T CB 0.473 69.295 68.868 -0.077 0.000 0.928 74 T HN 0.373 nan 8.240 nan 0.000 0.474 75 L N 3.722 124.866 121.223 -0.133 0.000 2.322 75 L HA 0.683 5.023 4.340 -0.000 0.000 0.279 75 L C 0.626 177.460 176.870 -0.060 0.000 1.036 75 L CA -1.021 53.755 54.840 -0.107 0.000 0.807 75 L CB 1.498 43.461 42.059 -0.159 0.000 1.226 75 L HN 0.589 nan 8.230 nan 0.000 0.433 76 R N 1.635 122.116 120.500 -0.032 0.000 2.771 76 R HA 0.459 4.799 4.340 -0.000 0.000 0.274 76 R C -1.036 175.268 176.300 0.007 0.000 0.987 76 R CA -0.917 55.176 56.100 -0.011 0.000 0.908 76 R CB 2.002 32.296 30.300 -0.011 0.000 1.213 76 R HN 0.687 nan 8.270 nan 0.000 0.468 77 D N 0.913 121.325 120.400 0.019 0.000 3.396 77 D HA -0.248 4.392 4.640 -0.000 0.000 0.196 77 D C 0.844 177.168 176.300 0.040 0.000 1.347 77 D CA 1.464 55.481 54.000 0.029 0.000 1.106 77 D CB -0.198 40.615 40.800 0.021 0.000 0.619 77 D HN 0.762 nan 8.370 nan 0.000 0.728 78 E N -0.032 120.189 120.200 0.036 0.000 2.070 78 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 78 E C 2.155 178.786 176.600 0.051 0.000 1.004 78 E CA 1.494 57.918 56.400 0.040 0.000 0.805 78 E CB -0.179 29.538 29.700 0.030 0.000 0.744 78 E HN 0.339 nan 8.360 nan 0.000 0.451 79 M N 0.258 119.881 119.600 0.039 0.000 2.192 79 M HA -0.197 4.283 4.480 -0.000 0.000 0.259 79 M C 2.342 178.685 176.300 0.071 0.000 1.071 79 M CA 1.483 56.809 55.300 0.042 0.000 1.082 79 M CB -0.979 31.626 32.600 0.009 0.000 1.373 79 M HN 0.168 nan 8.290 nan 0.000 0.408 80 A N -0.593 122.266 122.820 0.065 0.000 1.935 80 A HA -0.063 4.257 4.320 -0.000 0.000 0.214 80 A C 2.099 179.788 177.584 0.176 0.000 1.178 80 A CA 0.864 52.959 52.037 0.098 0.000 0.640 80 A CB -0.332 18.699 19.000 0.051 0.000 0.825 80 A HN 0.500 nan 8.150 nan 0.000 0.447 81 E N 0.164 120.439 120.200 0.125 0.000 2.015 81 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 81 E C 1.817 178.476 176.600 0.098 0.000 0.991 81 E CA 1.286 57.751 56.400 0.109 0.000 0.802 81 E CB -0.264 29.478 29.700 0.070 0.000 0.759 81 E HN 0.677 nan 8.360 nan 0.000 0.447 82 E N -0.038 120.212 120.200 0.083 0.000 2.284 82 E HA -0.218 4.132 4.350 -0.000 0.000 0.200 82 E C 1.667 178.325 176.600 0.096 0.000 1.008 82 E CA 0.841 57.278 56.400 0.062 0.000 0.829 82 E CB -0.156 29.580 29.700 0.059 0.000 0.744 82 E HN 0.216 nan 8.360 nan 0.000 0.491 83 F N 0.342 120.302 119.950 0.016 0.000 2.317 83 F HA 0.057 4.584 4.527 -0.000 0.000 0.293 83 F C 1.704 177.536 175.800 0.053 0.000 1.085 83 F CA 0.652 58.668 58.000 0.027 0.000 1.390 83 F CB 0.156 39.169 39.000 0.021 0.000 1.077 83 F HN -0.118 nan 8.300 nan 0.000 0.517 84 L N 0.031 121.328 121.223 0.123 0.000 2.156 84 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 84 L C 2.165 179.015 176.870 -0.033 0.000 1.095 84 L CA 0.845 55.730 54.840 0.075 0.000 0.770 84 L CB -0.741 41.433 42.059 0.191 0.000 0.914 84 L HN 0.160 nan 8.230 nan 0.000 0.439 85 Q N -0.414 119.355 119.800 -0.051 0.000 2.515 85 Q HA -0.157 4.183 4.340 -0.000 0.000 0.215 85 Q C 1.530 177.462 176.000 -0.114 0.000 0.983 85 Q CA 1.730 57.474 55.803 -0.098 0.000 0.905 85 Q CB -0.049 28.627 28.738 -0.105 0.000 0.961 85 Q HN 0.672 nan 8.270 nan 0.000 0.503 86 T N -5.138 109.326 114.554 -0.150 0.000 3.048 86 T HA 0.330 4.680 4.350 -0.000 0.000 0.254 86 T C 1.769 176.356 174.700 -0.188 0.000 0.942 86 T CA 0.242 62.246 62.100 -0.160 0.000 0.931 86 T CB -0.048 68.716 68.868 -0.173 0.000 1.220 86 T HN 0.143 nan 8.240 nan 0.000 0.503 87 A N 2.411 125.053 122.820 -0.296 0.000 1.841 87 A HA 0.214 4.534 4.320 -0.000 0.000 0.214 87 A C 2.248 179.866 177.584 0.057 0.000 1.195 87 A CA 1.342 53.263 52.037 -0.194 0.000 0.611 87 A CB -1.139 17.655 19.000 -0.343 0.000 0.835 87 A HN 0.428 nan 8.150 nan 0.000 0.443 88 L N -0.393 120.845 121.223 0.026 0.000 1.997 88 L HA -0.188 4.152 4.340 -0.000 0.000 0.216 88 L C -0.534 176.254 176.870 -0.136 0.000 1.074 88 L CA 1.852 56.613 54.840 -0.132 0.000 0.763 88 L CB -1.784 40.239 42.059 -0.059 0.000 0.890 88 L HN 0.238 nan 8.230 nan 0.000 0.434 89 P HA -0.157 nan 4.420 nan 0.000 0.227 89 P C 1.018 178.294 177.300 -0.041 0.000 1.145 89 P CA 1.292 64.359 63.100 -0.055 0.000 0.769 89 P CB -0.019 31.653 31.700 -0.047 0.000 0.769 90 L N -2.851 118.357 121.223 -0.025 0.000 2.818 90 L HA 0.467 4.807 4.340 -0.000 0.000 0.243 90 L C 0.585 177.481 176.870 0.042 0.000 1.185 90 L CA -0.506 54.346 54.840 0.019 0.000 0.988 90 L CB 0.126 42.215 42.059 0.050 0.000 1.292 90 L HN -0.147 nan 8.230 nan 0.000 0.519 91 A N 0.048 122.839 122.820 -0.049 0.000 2.520 91 A HA 0.556 4.876 4.320 -0.000 0.000 0.298 91 A C -0.731 176.790 177.584 -0.104 0.000 1.051 91 A CA -0.515 51.486 52.037 -0.059 0.000 0.690 91 A CB 1.113 20.004 19.000 -0.182 0.000 1.281 91 A HN 0.227 nan 8.150 nan 0.000 0.402 92 E N 2.571 122.752 120.200 -0.033 0.000 1.924 92 E HA 0.297 4.647 4.350 -0.000 0.000 0.261 92 E C -0.725 175.863 176.600 -0.021 0.000 1.088 92 E CA -0.226 56.156 56.400 -0.030 0.000 0.909 92 E CB 0.376 30.076 29.700 0.001 0.000 1.112 92 E HN 0.547 nan 8.360 nan 0.000 0.425 93 L N 2.293 123.475 121.223 -0.068 0.000 2.540 93 L HA 0.125 4.465 4.340 -0.000 0.000 0.276 93 L C 0.549 177.434 176.870 0.026 0.000 1.212 93 L CA 0.054 54.880 54.840 -0.025 0.000 0.893 93 L CB 0.156 42.155 42.059 -0.101 0.000 1.138 93 L HN 0.487 nan 8.230 nan 0.000 0.491 94 A N 2.889 125.771 122.820 0.103 0.000 2.392 94 A HA 0.654 4.974 4.320 -0.000 0.000 0.283 94 A C 0.764 178.408 177.584 0.101 0.000 1.197 94 A CA -0.346 51.737 52.037 0.078 0.000 0.895 94 A CB 1.088 20.140 19.000 0.086 0.000 1.400 94 A HN 0.701 nan 8.150 nan 0.000 0.461 95 T N 0.651 115.227 114.554 0.036 0.000 2.684 95 T HA -0.073 4.277 4.350 -0.000 0.000 0.253 95 T C 2.159 176.932 174.700 0.123 0.000 1.057 95 T CA 2.073 64.166 62.100 -0.011 0.000 1.162 95 T CB -0.659 68.184 68.868 -0.041 0.000 0.868 95 T HN 1.035 nan 8.240 nan 0.000 0.409 96 S N 2.013 117.779 115.700 0.110 0.000 2.488 96 S HA -0.190 4.280 4.470 -0.000 0.000 0.246 96 S C 1.655 176.372 174.600 0.196 0.000 0.992 96 S CA 0.949 59.228 58.200 0.131 0.000 0.963 96 S CB -0.751 62.503 63.200 0.090 0.000 0.754 96 S HN 0.519 nan 8.310 nan 0.000 0.519 97 Q N -0.004 119.958 119.800 0.270 0.000 2.431 97 Q HA 0.253 4.593 4.340 -0.000 0.000 0.210 97 Q C -0.917 175.274 176.000 0.318 0.000 0.958 97 Q CA 0.121 56.094 55.803 0.283 0.000 0.957 97 Q CB -0.063 28.848 28.738 0.288 0.000 1.007 97 Q HN 0.554 nan 8.270 nan 0.000 0.511 98 F N 0.000 120.023 119.950 0.121 0.000 2.492 98 F HA 0.210 4.737 4.527 -0.000 0.000 0.327 98 F C 0.465 176.332 175.800 0.111 0.000 1.079 98 F CA -1.830 56.256 58.000 0.143 0.000 0.967 98 F CB 1.310 40.366 39.000 0.093 0.000 1.169 98 F HN -0.133 nan 8.300 nan 0.000 0.472 99 D N 0.704 121.222 120.400 0.197 0.000 2.377 99 D HA 0.092 4.732 4.640 -0.000 0.000 0.245 99 D C 0.434 176.825 176.300 0.152 0.000 1.196 99 D CA 0.070 54.147 54.000 0.129 0.000 0.962 99 D CB 0.908 41.747 40.800 0.065 0.000 1.127 99 D HN 0.510 nan 8.370 nan 0.000 0.471 100 D N -0.518 119.943 120.400 0.102 0.000 2.312 100 D HA -0.023 4.617 4.640 -0.000 0.000 0.211 100 D C 0.921 177.273 176.300 0.087 0.000 0.964 100 D CA 0.993 55.047 54.000 0.090 0.000 0.877 100 D CB 0.147 40.986 40.800 0.065 0.000 0.924 100 D HN 0.319 nan 8.370 nan 0.000 0.515 101 T N -1.404 113.200 114.554 0.083 0.000 3.069 101 T HA 0.383 4.733 4.350 -0.000 0.000 0.252 101 T C 1.412 176.162 174.700 0.082 0.000 1.053 101 T CA 0.261 62.402 62.100 0.068 0.000 0.964 101 T CB 0.772 69.668 68.868 0.047 0.000 1.005 101 T HN 0.226 nan 8.240 nan 0.000 0.532 102 G N 2.074 110.963 108.800 0.149 0.000 2.130 102 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 102 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 102 G C -0.299 174.731 174.900 0.216 0.000 0.999 102 G CA -0.618 44.622 45.100 0.234 0.000 0.686 102 G HN 0.572 nan 8.290 nan 0.000 0.515 103 N N -0.477 118.290 118.700 0.112 0.000 2.472 103 N HA 0.817 5.557 4.740 -0.000 0.000 0.289 103 N C -0.524 174.938 175.510 -0.079 0.000 1.156 103 N CA -0.463 52.590 53.050 0.005 0.000 0.940 103 N CB 1.138 39.593 38.487 -0.053 0.000 1.200 103 N HN 0.503 nan 8.380 nan 0.000 0.511 104 F N -1.610 118.126 119.950 -0.357 0.000 2.615 104 F HA 0.563 5.090 4.527 -0.000 0.000 0.312 104 F C -0.975 174.732 175.800 -0.155 0.000 1.119 104 F CA -0.958 56.762 58.000 -0.468 0.000 0.979 104 F CB 1.558 39.848 39.000 -1.184 0.000 1.266 104 F HN 0.257 nan 8.300 nan 0.000 0.444 105 S N 4.277 119.938 115.700 -0.065 0.000 2.552 105 S HA 0.794 5.264 4.470 -0.000 0.000 0.314 105 S C -1.095 173.585 174.600 0.133 0.000 1.099 105 S CA -0.520 57.628 58.200 -0.088 0.000 1.070 105 S CB 0.392 63.528 63.200 -0.107 0.000 0.998 105 S HN 0.775 nan 8.310 nan 0.000 0.474 106 F N 2.530 122.501 119.950 0.035 0.000 2.618 106 F HA 1.010 5.537 4.527 -0.000 0.000 0.332 106 F C 0.373 176.213 175.800 0.067 0.000 1.061 106 F CA -0.207 57.851 58.000 0.095 0.000 0.974 106 F CB 0.784 39.888 39.000 0.174 0.000 1.310 106 F HN 0.970 nan 8.300 nan 0.000 0.491 129 D N 3.890 124.228 120.400 -0.104 0.000 2.210 129 D HA 0.520 5.160 4.640 -0.000 0.000 0.249 129 D C -0.753 175.445 176.300 -0.168 0.000 1.078 129 D CA 0.004 53.946 54.000 -0.096 0.000 0.875 129 D CB 2.841 43.676 40.800 0.059 0.000 1.175 129 D HN 0.200 nan 8.370 nan 0.000 0.440 130 V N 2.726 122.425 119.914 -0.359 0.000 2.462 130 V HA 0.218 4.338 4.120 -0.000 0.000 0.288 130 V C -0.089 175.679 176.094 -0.545 0.000 1.020 130 V CA -0.525 61.496 62.300 -0.466 0.000 0.857 130 V CB 1.902 33.314 31.823 -0.686 0.000 1.013 130 V HN 0.501 nan 8.190 nan 0.000 0.431 131 T N 4.046 118.392 114.554 -0.347 0.000 2.895 131 T HA 0.705 5.055 4.350 -0.000 0.000 0.283 131 T C -0.411 174.069 174.700 -0.368 0.000 1.014 131 T CA -0.561 61.325 62.100 -0.357 0.000 1.037 131 T CB 2.117 70.835 68.868 -0.250 0.000 1.006 131 T HN 0.287 nan 8.240 nan 0.000 0.468 132 V N 3.054 122.635 119.914 -0.555 0.000 2.444 132 V HA 0.408 4.528 4.120 -0.000 0.000 0.294 132 V C -0.076 175.826 176.094 -0.320 0.000 1.022 132 V CA -0.970 61.055 62.300 -0.459 0.000 0.850 132 V CB 1.488 32.893 31.823 -0.696 0.000 0.992 132 V HN 0.887 nan 8.190 nan 0.000 0.426 133 N N 4.945 123.534 118.700 -0.186 0.000 2.457 133 N HA 0.594 5.334 4.740 -0.000 0.000 0.250 133 N C -1.196 174.232 175.510 -0.138 0.000 0.982 133 N CA -0.526 52.429 53.050 -0.158 0.000 0.941 133 N CB 0.890 39.279 38.487 -0.164 0.000 1.120 133 N HN 0.578 nan 8.380 nan 0.000 0.505 134 L N 3.308 124.466 121.223 -0.109 0.000 2.325 134 L HA 0.711 5.051 4.340 -0.000 0.000 0.278 134 L C -0.224 176.520 176.870 -0.210 0.000 1.023 134 L CA -0.725 54.041 54.840 -0.124 0.000 0.811 134 L CB 1.769 43.821 42.059 -0.012 0.000 1.249 134 L HN 0.253 nan 8.230 nan 0.000 0.431 135 V N 2.569 122.323 119.914 -0.267 0.000 3.230 135 V HA 0.518 4.638 4.120 -0.000 0.000 0.302 135 V C -1.033 174.931 176.094 -0.217 0.000 1.421 135 V CA -0.749 61.387 62.300 -0.273 0.000 1.065 135 V CB 2.874 34.402 31.823 -0.492 0.000 1.097 135 V HN 0.764 nan 8.190 nan 0.000 0.460 136 R N 1.994 122.404 120.500 -0.151 0.000 2.553 136 R HA 0.387 4.727 4.340 -0.000 0.000 0.263 136 R C -2.072 174.235 176.300 0.011 0.000 1.066 136 R CA -1.495 54.528 56.100 -0.129 0.000 1.135 136 R CB 0.054 30.161 30.300 -0.322 0.000 1.148 136 R HN 0.485 nan 8.270 nan 0.000 0.558 137 P HA -0.100 nan 4.420 nan 0.000 0.231 137 P C 0.501 177.872 177.300 0.119 0.000 1.154 137 P CA 1.106 64.246 63.100 0.066 0.000 0.762 137 P CB 0.103 31.826 31.700 0.039 0.000 0.790 138 G N -2.870 106.055 108.800 0.208 0.000 3.863 138 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.290 138 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.290 138 G C 0.638 175.640 174.900 0.171 0.000 1.018 138 G CA -0.166 45.024 45.100 0.151 0.000 0.824 138 G HN 0.067 nan 8.290 nan 0.000 0.507 139 Y N 1.541 121.874 120.300 0.055 0.000 2.256 139 Y HA -0.170 4.380 4.550 -0.000 0.000 0.288 139 Y C 2.648 178.557 175.900 0.015 0.000 1.155 139 Y CA 1.701 59.822 58.100 0.035 0.000 1.203 139 Y CB 0.061 38.530 38.460 0.015 0.000 0.980 139 Y HN 0.301 nan 8.280 nan 0.000 0.530 140 R N -0.421 120.120 120.500 0.069 0.000 2.211 140 R HA -0.157 4.183 4.340 -0.000 0.000 0.240 140 R C 1.721 177.976 176.300 -0.076 0.000 1.144 140 R CA 1.514 57.605 56.100 -0.014 0.000 0.992 140 R CB -0.426 29.884 30.300 0.017 0.000 0.869 140 R HN 0.319 nan 8.270 nan 0.000 0.462 141 V N 0.479 120.349 119.914 -0.074 0.000 2.515 141 V HA -0.156 3.964 4.120 -0.000 0.000 0.250 141 V C 2.153 178.169 176.094 -0.130 0.000 1.058 141 V CA 1.857 64.107 62.300 -0.083 0.000 1.064 141 V CB -0.277 31.507 31.823 -0.065 0.000 0.675 141 V HN 0.532 nan 8.190 nan 0.000 0.461 142 A N -1.526 121.156 122.820 -0.230 0.000 2.267 142 A HA 0.133 4.453 4.320 -0.000 0.000 0.213 142 A C 1.933 179.340 177.584 -0.296 0.000 1.192 142 A CA 0.284 52.153 52.037 -0.281 0.000 0.851 142 A CB 0.043 18.808 19.000 -0.393 0.000 0.881 142 A HN 0.318 nan 8.150 nan 0.000 0.494 143 K N 0.246 120.483 120.400 -0.271 0.000 2.380 143 K HA 0.105 4.425 4.320 -0.000 0.000 0.198 143 K C 0.786 177.330 176.600 -0.093 0.000 1.070 143 K CA 0.053 56.232 56.287 -0.180 0.000 1.040 143 K CB 0.301 32.708 32.500 -0.155 0.000 0.903 143 K HN 0.760 nan 8.250 nan 0.000 0.549 144 R N 0.740 121.191 120.500 -0.083 0.000 2.652 144 R HA 0.182 4.522 4.340 -0.000 0.000 0.271 144 R C -0.095 176.176 176.300 -0.048 0.000 1.129 144 R CA -0.184 55.886 56.100 -0.052 0.000 1.200 144 R CB 0.375 30.649 30.300 -0.043 0.000 1.146 144 R HN -0.294 nan 8.270 nan 0.000 0.581 145 D N 0.146 120.525 120.400 -0.035 0.000 2.144 145 D HA -0.010 4.630 4.640 -0.000 0.000 0.207 145 D C -0.146 176.135 176.300 -0.030 0.000 0.970 145 D CA 1.283 55.264 54.000 -0.031 0.000 0.853 145 D CB 0.099 40.885 40.800 -0.024 0.000 1.007 145 D HN 0.403 nan 8.370 nan 0.000 0.469 146 K N 0.429 120.812 120.400 -0.027 0.000 2.218 146 K HA 0.539 4.859 4.320 -0.000 0.000 0.276 146 K C 0.601 177.184 176.600 -0.028 0.000 1.022 146 K CA 0.124 56.396 56.287 -0.025 0.000 0.946 146 K CB 1.487 33.975 32.500 -0.020 0.000 1.000 146 K HN 0.011 nan 8.250 nan 0.000 0.468 147 A N 1.229 124.033 122.820 -0.027 0.000 2.869 147 A HA -0.249 4.071 4.320 -0.000 0.000 0.272 147 A C 0.652 178.214 177.584 -0.036 0.000 1.332 147 A CA 1.228 53.248 52.037 -0.028 0.000 0.939 147 A CB -2.604 16.381 19.000 -0.026 0.000 1.018 147 A HN 0.925 nan 8.150 nan 0.000 0.696 148 S N -1.249 114.426 115.700 -0.042 0.000 2.554 148 S HA 0.419 4.889 4.470 -0.000 0.000 0.290 148 S C 0.099 174.666 174.600 -0.055 0.000 1.309 148 S CA 0.894 59.060 58.200 -0.057 0.000 1.047 148 S CB 0.847 64.009 63.200 -0.064 0.000 0.828 148 S HN 1.021 nan 8.310 nan 0.000 0.509 149 R N 0.400 120.861 120.500 -0.065 0.000 2.764 149 R HA 0.548 4.888 4.340 -0.000 0.000 0.270 149 R C -0.982 175.278 176.300 -0.067 0.000 1.014 149 R CA -0.413 55.654 56.100 -0.055 0.000 0.904 149 R CB 2.186 32.460 30.300 -0.044 0.000 1.236 149 R HN 0.768 nan 8.270 nan 0.000 0.466 150 S N 2.068 117.740 115.700 -0.047 0.000 2.562 150 S HA 0.374 4.844 4.470 -0.000 0.000 0.275 150 S C 0.112 174.704 174.600 -0.014 0.000 1.281 150 S CA -0.686 57.490 58.200 -0.040 0.000 1.045 150 S CB 0.403 63.591 63.200 -0.019 0.000 0.962 150 S HN 0.368 nan 8.310 nan 0.000 0.503 151 I N 5.946 126.522 120.570 0.009 0.000 2.662 151 I HA 0.167 4.337 4.170 -0.000 0.000 0.285 151 I C -1.882 174.285 176.117 0.084 0.000 1.161 151 I CA -2.140 59.203 61.300 0.072 0.000 1.415 151 I CB -0.552 37.550 38.000 0.168 0.000 1.385 151 I HN 0.451 nan 8.210 nan 0.000 0.552 152 P HA 0.024 nan 4.420 nan 0.000 0.266 152 P C 1.131 178.493 177.300 0.105 0.000 1.193 152 P CA 0.135 63.280 63.100 0.074 0.000 0.770 152 P CB 0.408 32.145 31.700 0.062 0.000 0.836 153 T N 0.417 115.017 114.554 0.076 0.000 2.720 153 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 153 T C 1.284 176.032 174.700 0.080 0.000 1.037 153 T CA 1.305 63.448 62.100 0.072 0.000 1.144 153 T CB -0.589 68.310 68.868 0.052 0.000 0.864 153 T HN 0.251 nan 8.240 nan 0.000 0.444 154 K N 0.769 121.221 120.400 0.086 0.000 2.152 154 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 154 K C 2.112 178.782 176.600 0.117 0.000 1.048 154 K CA 1.499 57.839 56.287 0.088 0.000 0.933 154 K CB -0.684 31.868 32.500 0.087 0.000 0.721 154 K HN 0.566 nan 8.250 nan 0.000 0.447 155 H N 0.295 119.390 119.070 0.042 0.000 2.539 155 H HA 0.193 4.749 4.556 -0.000 0.000 0.267 155 H C -0.033 175.325 175.328 0.050 0.000 0.982 155 H CA -0.083 55.992 56.048 0.046 0.000 1.146 155 H CB 0.332 30.121 29.762 0.045 0.000 1.382 155 H HN -0.091 nan 8.280 nan 0.000 0.577 156 R N 0.337 120.875 120.500 0.063 0.000 2.637 156 R HA 0.135 4.475 4.340 -0.000 0.000 0.269 156 R C -0.390 175.898 176.300 -0.019 0.000 1.089 156 R CA -0.718 55.404 56.100 0.036 0.000 1.177 156 R CB 0.702 31.041 30.300 0.064 0.000 1.091 156 R HN 0.166 nan 8.270 nan 0.000 0.540 157 L N 1.391 122.603 121.223 -0.017 0.000 2.421 157 L HA 0.271 4.611 4.340 -0.000 0.000 0.263 157 L C -0.559 176.328 176.870 0.027 0.000 1.122 157 L CA 0.012 54.841 54.840 -0.017 0.000 0.804 157 L CB 0.976 43.017 42.059 -0.030 0.000 1.150 157 L HN 0.538 nan 8.230 nan 0.000 0.457 158 N N 2.486 121.209 118.700 0.039 0.000 2.328 158 N HA 0.534 5.274 4.740 -0.000 0.000 0.299 158 N C -2.261 173.300 175.510 0.086 0.000 1.179 158 N CA -1.300 51.784 53.050 0.056 0.000 0.793 158 N CB 1.152 39.661 38.487 0.036 0.000 1.366 158 N HN 0.288 nan 8.380 nan 0.000 0.493 159 P HA -0.226 nan 4.420 nan 0.000 0.214 159 P C 0.781 178.069 177.300 -0.021 0.000 1.163 159 P CA 1.888 65.048 63.100 0.100 0.000 0.889 159 P CB 0.120 31.856 31.700 0.060 0.000 0.790 160 A N 0.230 123.030 122.820 -0.034 0.000 1.849 160 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 160 A C 2.104 179.678 177.584 -0.017 0.000 1.202 160 A CA 2.424 54.427 52.037 -0.056 0.000 0.629 160 A CB -1.725 17.258 19.000 -0.029 0.000 0.834 160 A HN 0.142 nan 8.150 nan 0.000 0.447 161 D N -0.172 120.243 120.400 0.024 0.000 2.228 161 D HA -0.131 4.509 4.640 -0.000 0.000 0.203 161 D C 2.101 178.464 176.300 0.104 0.000 0.988 161 D CA 1.465 55.497 54.000 0.054 0.000 0.864 161 D CB -0.222 40.602 40.800 0.039 0.000 0.928 161 D HN 0.493 nan 8.370 nan 0.000 0.469 162 A N 0.656 123.551 122.820 0.124 0.000 1.843 162 A HA -0.074 4.246 4.320 -0.000 0.000 0.213 162 A C 2.591 180.304 177.584 0.215 0.000 1.202 162 A CA 0.870 53.060 52.037 0.255 0.000 0.607 162 A CB -0.758 18.497 19.000 0.426 0.000 0.847 162 A HN 0.104 nan 8.150 nan 0.000 0.445 163 V N 0.493 120.375 119.914 -0.054 0.000 2.250 163 V HA -0.336 3.784 4.120 -0.000 0.000 0.250 163 V C 3.016 179.074 176.094 -0.060 0.000 1.060 163 V CA 2.216 64.376 62.300 -0.234 0.000 1.030 163 V CB -1.663 29.927 31.823 -0.389 0.000 0.643 163 V HN 0.641 nan 8.190 nan 0.000 0.445 164 A N 0.176 122.989 122.820 -0.011 0.000 1.848 164 A HA -0.321 3.999 4.320 -0.000 0.000 0.217 164 A C 2.091 179.720 177.584 0.074 0.000 1.220 164 A CA 2.490 54.542 52.037 0.025 0.000 0.645 164 A CB -1.086 17.946 19.000 0.053 0.000 0.842 164 A HN 0.526 nan 8.150 nan 0.000 0.451 165 F N 0.792 120.751 119.950 0.015 0.000 2.048 165 F HA -0.304 4.223 4.527 -0.000 0.000 0.296 165 F C 2.046 177.875 175.800 0.048 0.000 1.109 165 F CA 2.338 60.362 58.000 0.039 0.000 1.214 165 F CB -0.525 38.511 39.000 0.060 0.000 0.963 165 F HN 0.265 nan 8.300 nan 0.000 0.491 166 I N 0.145 120.730 120.570 0.025 0.000 2.090 166 I HA -0.306 3.864 4.170 -0.000 0.000 0.236 166 I C 2.475 178.516 176.117 -0.128 0.000 1.064 166 I CA 1.918 63.168 61.300 -0.084 0.000 1.324 166 I CB -0.988 37.057 38.000 0.076 0.000 1.044 166 I HN 0.247 nan 8.210 nan 0.000 0.399 167 E N 0.800 120.947 120.200 -0.088 0.000 2.208 167 E HA -0.300 4.050 4.350 -0.000 0.000 0.202 167 E C 1.674 178.209 176.600 -0.108 0.000 1.014 167 E CA 1.450 57.791 56.400 -0.099 0.000 0.819 167 E CB -0.071 29.568 29.700 -0.101 0.000 0.735 167 E HN 0.305 nan 8.360 nan 0.000 0.469 168 S N -0.331 115.292 115.700 -0.130 0.000 2.871 168 S HA 0.047 4.517 4.470 -0.000 0.000 0.254 168 S C -0.665 173.839 174.600 -0.159 0.000 1.088 168 S CA 0.247 58.363 58.200 -0.140 0.000 1.166 168 S CB -0.179 62.948 63.200 -0.121 0.000 0.826 168 S HN 0.189 nan 8.310 nan 0.000 0.471 169 T N 2.241 116.735 114.554 -0.101 0.000 3.751 169 T HA 0.207 4.557 4.350 -0.000 0.000 0.240 169 T C -1.506 173.367 174.700 0.289 0.000 1.004 169 T CA -0.491 61.654 62.100 0.076 0.000 1.645 169 T CB -0.307 68.525 68.868 -0.059 0.000 0.763 169 T HN 0.330 nan 8.240 nan 0.000 0.625 170 Y N 1.076 121.321 120.300 -0.091 0.000 3.038 170 Y HA -0.153 4.397 4.550 -0.000 0.000 0.176 170 Y C 0.415 176.270 175.900 -0.075 0.000 1.628 170 Y CA 0.709 58.765 58.100 -0.072 0.000 1.020 170 Y CB -2.091 36.333 38.460 -0.060 0.000 1.423 170 Y HN 0.927 nan 8.280 nan 0.000 0.418 171 D N -3.359 117.043 120.400 0.002 0.000 2.930 171 D HA 0.622 5.262 4.640 -0.000 0.000 0.337 171 D C -1.524 174.739 176.300 -0.062 0.000 1.392 171 D CA -0.636 53.347 54.000 -0.029 0.000 0.760 171 D CB 0.698 41.476 40.800 -0.037 0.000 1.343 171 D HN 0.049 nan 8.370 nan 0.000 0.460 172 V N 0.026 119.898 119.914 -0.069 0.000 3.001 172 V HA 0.547 4.667 4.120 -0.000 0.000 0.314 172 V C 0.748 176.786 176.094 -0.093 0.000 1.099 172 V CA -0.451 61.802 62.300 -0.078 0.000 0.989 172 V CB 1.361 33.145 31.823 -0.065 0.000 1.040 172 V HN 0.854 nan 8.190 nan 0.000 0.434 173 E N 1.409 121.547 120.200 -0.104 0.000 3.994 173 E HA 0.244 4.594 4.350 -0.000 0.000 0.569 173 E C 0.285 176.821 176.600 -0.108 0.000 0.320 173 E CA -0.437 55.882 56.400 -0.135 0.000 3.540 173 E CB -0.260 29.341 29.700 -0.163 0.000 2.366 173 E HN 0.249 nan 8.360 nan 0.000 0.353 174 V N 0.000 119.843 119.914 -0.118 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.254 62.300 -0.078 0.000 1.235 174 V CB 0.000 31.781 31.823 -0.070 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556