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 1s72_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 0.000 175.833 175.800 0.054 0.000 0.967 10 F CA 0.000 58.043 58.000 0.071 0.000 1.383 10 F CB 0.000 39.060 39.000 0.099 0.000 1.145 11 H N 2.186 120.595 119.070 -1.102 0.000 2.267 11 H HA -0.110 4.446 4.556 -0.000 0.000 0.297 11 H C 1.663 176.832 175.328 -0.264 0.000 1.080 11 H CA 2.097 57.770 56.048 -0.625 0.000 1.278 11 H CB -1.068 28.161 29.762 -0.889 0.000 1.365 11 H HN 0.688 nan 8.280 nan 0.000 0.489 12 E N 0.339 119.808 120.200 -1.218 0.000 2.301 12 E HA -0.156 4.194 4.350 -0.000 0.000 0.202 12 E C 0.907 177.358 176.600 -0.248 0.000 1.017 12 E CA 1.263 57.304 56.400 -0.598 0.000 0.831 12 E CB 0.074 29.436 29.700 -0.564 0.000 0.742 12 E HN 0.373 nan 8.360 nan 0.000 0.491 13 M N -0.297 119.192 119.600 -0.185 0.000 2.655 13 M HA 0.187 4.667 4.480 -0.000 0.000 0.311 13 M C 0.702 177.027 176.300 0.041 0.000 1.229 13 M CA 0.248 55.522 55.300 -0.043 0.000 0.972 13 M CB 0.707 33.299 32.600 -0.013 0.000 1.366 13 M HN 0.009 nan 8.290 nan 0.000 0.500 14 R N 0.480 120.977 120.500 -0.005 0.000 2.612 14 R HA 0.145 4.485 4.340 -0.000 0.000 0.260 14 R C 0.019 176.299 176.300 -0.034 0.000 0.943 14 R CA 0.163 56.272 56.100 0.016 0.000 1.036 14 R CB 0.972 31.334 30.300 0.104 0.000 1.520 14 R HN 0.535 nan 8.270 nan 0.000 0.563 15 E N 3.098 123.278 120.200 -0.034 0.000 2.257 15 E HA 0.263 4.613 4.350 -0.000 0.000 0.278 15 E C -2.389 174.120 176.600 -0.152 0.000 1.049 15 E CA -2.032 54.347 56.400 -0.034 0.000 0.876 15 E CB 0.449 30.172 29.700 0.037 0.000 1.035 15 E HN -0.175 nan 8.360 nan 0.000 0.419 16 P HA -0.104 nan 4.420 nan 0.000 0.271 16 P C -0.715 176.083 177.300 -0.837 0.000 1.228 16 P CA 0.325 63.073 63.100 -0.585 0.000 0.797 16 P CB 0.378 31.636 31.700 -0.736 0.000 0.914 17 R N -0.414 119.637 120.500 -0.749 0.000 2.690 17 R HA 0.515 4.855 4.340 -0.000 0.000 0.269 17 R C -1.473 174.689 176.300 -0.230 0.000 1.037 17 R CA -0.883 54.954 56.100 -0.439 0.000 0.877 17 R CB 0.545 30.741 30.300 -0.174 0.000 1.255 17 R HN 0.182 nan 8.270 nan 0.000 0.467 18 I N 2.205 122.777 120.570 0.003 0.000 2.352 18 I HA 0.080 4.250 4.170 -0.000 0.000 0.290 18 I C 1.225 177.344 176.117 0.005 0.000 1.036 18 I CA -0.002 61.335 61.300 0.062 0.000 1.336 18 I CB 1.616 39.717 38.000 0.169 0.000 1.407 18 I HN 0.871 nan 8.210 nan 0.000 0.497 19 E N 7.210 127.386 120.200 -0.040 0.000 2.045 19 E HA 0.014 4.364 4.350 -0.000 0.000 0.190 19 E C 0.038 176.625 176.600 -0.022 0.000 0.968 19 E CA 0.596 56.971 56.400 -0.042 0.000 0.813 19 E CB 0.512 30.154 29.700 -0.097 0.000 0.780 19 E HN 0.659 nan 8.360 nan 0.000 0.455 20 K N -0.580 119.797 120.400 -0.038 0.000 2.546 20 K HA 0.480 4.800 4.320 -0.000 0.000 0.264 20 K C -1.507 175.049 176.600 -0.073 0.000 0.937 20 K CA -0.908 55.350 56.287 -0.047 0.000 0.833 20 K CB 2.414 34.884 32.500 -0.049 0.000 1.378 20 K HN -0.095 nan 8.250 nan 0.000 0.432 21 V N 2.072 121.927 119.914 -0.097 0.000 2.409 21 V HA 0.309 4.429 4.120 -0.000 0.000 0.291 21 V C -0.689 175.279 176.094 -0.211 0.000 1.020 21 V CA -0.892 61.322 62.300 -0.145 0.000 0.848 21 V CB 1.581 33.338 31.823 -0.110 0.000 0.990 21 V HN 0.605 nan 8.190 nan 0.000 0.430 22 V N 6.005 125.795 119.914 -0.207 0.000 2.333 22 V HA 0.347 4.467 4.120 -0.000 0.000 0.274 22 V C 0.079 176.045 176.094 -0.212 0.000 1.028 22 V CA -0.560 61.623 62.300 -0.195 0.000 0.851 22 V CB 1.635 33.366 31.823 -0.153 0.000 1.000 22 V HN 0.741 nan 8.190 nan 0.000 0.456 23 V N 3.415 123.186 119.914 -0.238 0.000 2.333 23 V HA 0.646 4.766 4.120 -0.000 0.000 0.274 23 V C -0.290 175.760 176.094 -0.074 0.000 1.028 23 V CA -0.206 61.971 62.300 -0.205 0.000 0.851 23 V CB 0.992 32.610 31.823 -0.341 0.000 1.000 23 V HN 0.986 nan 8.190 nan 0.000 0.456 24 H N 6.149 125.130 119.070 -0.148 0.000 2.717 24 H HA 0.605 5.161 4.556 -0.000 0.000 0.366 24 H C -1.727 173.547 175.328 -0.091 0.000 1.132 24 H CA -1.456 54.525 56.048 -0.111 0.000 1.180 24 H CB 2.334 32.032 29.762 -0.107 0.000 1.678 24 H HN 0.704 nan 8.280 nan 0.000 0.537 25 M N 3.692 122.855 119.600 -0.729 0.000 2.131 25 M HA 0.240 4.720 4.480 -0.000 0.000 0.345 25 M C 0.562 176.419 176.300 -0.737 0.000 1.060 25 M CA -0.721 54.200 55.300 -0.632 0.000 1.011 25 M CB 1.491 33.921 32.600 -0.282 0.000 1.328 25 M HN 0.828 nan 8.290 nan 0.000 0.396 26 G N 4.658 112.929 108.800 -0.881 0.000 2.778 26 G HA2 0.332 4.292 3.960 -0.000 0.000 0.287 26 G HA3 0.332 4.292 3.960 -0.000 0.000 0.287 26 G C 0.338 175.135 174.900 -0.172 0.000 0.747 26 G CA -0.237 44.706 45.100 -0.262 0.000 1.961 26 G HN 0.652 nan 8.290 nan 0.000 0.539 27 I N 0.720 121.169 120.570 -0.201 0.000 3.191 27 I HA 0.396 4.566 4.170 -0.000 0.000 0.210 27 I C 1.626 177.570 176.117 -0.288 0.000 1.343 27 I CA -0.226 60.921 61.300 -0.256 0.000 0.679 27 I CB 0.659 38.480 38.000 -0.299 0.000 1.798 27 I HN 0.315 nan 8.210 nan 0.000 0.943 28 G N -0.619 107.845 108.800 -0.560 0.000 4.299 28 G HA2 0.466 4.426 3.960 -0.000 0.000 0.290 28 G HA3 0.466 4.426 3.960 -0.000 0.000 0.290 28 G C -0.509 174.178 174.900 -0.355 0.000 1.019 28 G CA 0.027 44.900 45.100 -0.378 0.000 0.790 28 G HN 0.840 nan 8.290 nan 0.000 0.452 36 N N 0.796 119.504 118.700 0.013 0.000 2.417 36 N HA -0.153 4.587 4.740 -0.000 0.000 0.187 36 N C 1.454 176.963 175.510 -0.002 0.000 1.027 36 N CA 1.962 55.016 53.050 0.006 0.000 0.891 36 N CB -0.531 37.962 38.487 0.010 0.000 0.956 36 N HN 1.002 nan 8.380 nan 0.000 0.442 37 A N 1.072 123.887 122.820 -0.008 0.000 2.015 37 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 37 A C 2.125 179.694 177.584 -0.024 0.000 1.163 37 A CA 1.024 53.048 52.037 -0.022 0.000 0.646 37 A CB -0.503 18.471 19.000 -0.043 0.000 0.806 37 A HN 0.401 nan 8.150 nan 0.000 0.448 38 E N 0.411 120.597 120.200 -0.023 0.000 2.065 38 E HA -0.262 4.088 4.350 -0.000 0.000 0.201 38 E C 1.460 178.051 176.600 -0.014 0.000 1.016 38 E CA 1.448 57.834 56.400 -0.022 0.000 0.818 38 E CB -0.365 29.325 29.700 -0.017 0.000 0.749 38 E HN 0.611 nan 8.360 nan 0.000 0.453 39 D N 0.832 121.227 120.400 -0.008 0.000 2.192 39 D HA -0.240 4.400 4.640 -0.000 0.000 0.189 39 D C 2.200 178.501 176.300 0.001 0.000 1.007 39 D CA 1.932 55.930 54.000 -0.003 0.000 0.859 39 D CB -0.612 40.187 40.800 -0.001 0.000 0.936 39 D HN 0.422 nan 8.370 nan 0.000 0.447 40 I N -1.400 119.170 120.570 0.001 0.000 2.361 40 I HA -0.173 3.997 4.170 -0.000 0.000 0.251 40 I C 2.558 178.685 176.117 0.017 0.000 1.133 40 I CA 0.985 62.291 61.300 0.010 0.000 1.413 40 I CB -0.543 37.462 38.000 0.008 0.000 1.073 40 I HN -0.066 nan 8.210 nan 0.000 0.424 41 L N 1.616 122.841 121.223 0.002 0.000 2.093 41 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 41 L C 2.809 179.679 176.870 0.001 0.000 1.085 41 L CA 1.506 56.344 54.840 -0.003 0.000 0.755 41 L CB -0.880 41.160 42.059 -0.033 0.000 0.904 41 L HN 0.432 nan 8.230 nan 0.000 0.435 42 G N -0.517 108.283 108.800 -0.001 0.000 2.408 42 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 42 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 42 G C 1.402 176.313 174.900 0.018 0.000 1.150 42 G CA 0.492 45.592 45.100 0.001 0.000 0.776 42 G HN 0.433 nan 8.290 nan 0.000 0.542 43 E N -0.356 119.861 120.200 0.028 0.000 2.170 43 E HA 0.134 4.484 4.350 -0.000 0.000 0.191 43 E C 2.278 178.919 176.600 0.068 0.000 0.981 43 E CA 0.020 56.443 56.400 0.038 0.000 0.830 43 E CB 0.018 29.736 29.700 0.028 0.000 0.775 43 E HN 0.453 nan 8.360 nan 0.000 0.470 44 I N 1.582 122.207 120.570 0.092 0.000 2.493 44 I HA -0.204 3.966 4.170 -0.000 0.000 0.254 44 I C 2.197 178.491 176.117 0.295 0.000 1.160 44 I CA 1.539 62.944 61.300 0.174 0.000 1.445 44 I CB 0.055 38.180 38.000 0.209 0.000 1.086 44 I HN 0.194 nan 8.210 nan 0.000 0.433 45 T N -3.319 111.332 114.554 0.163 0.000 3.053 45 T HA 0.352 4.702 4.350 -0.000 0.000 0.236 45 T C 1.477 176.220 174.700 0.072 0.000 0.996 45 T CA 0.654 62.813 62.100 0.099 0.000 1.185 45 T CB 0.517 69.326 68.868 -0.099 0.000 0.892 45 T HN 0.377 nan 8.240 nan 0.000 0.432 46 G N 1.421 110.242 108.800 0.036 0.000 2.205 46 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.180 46 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.180 46 G C -0.179 174.724 174.900 0.005 0.000 1.004 46 G CA 0.069 45.185 45.100 0.027 0.000 0.670 46 G HN 1.032 nan 8.290 nan 0.000 0.496 47 Q N -0.229 119.564 119.800 -0.010 0.000 2.418 47 Q HA 0.757 5.097 4.340 -0.000 0.000 0.282 47 Q C 0.124 176.110 176.000 -0.024 0.000 1.044 47 Q CA -1.266 54.526 55.803 -0.017 0.000 0.813 47 Q CB 1.078 29.802 28.738 -0.024 0.000 1.428 47 Q HN 0.187 nan 8.270 nan 0.000 0.402 48 M N 1.886 121.474 119.600 -0.020 0.000 2.216 48 M HA 0.062 4.542 4.480 -0.000 0.000 0.328 48 M C -2.016 174.266 176.300 -0.029 0.000 1.062 48 M CA -0.270 55.017 55.300 -0.021 0.000 1.012 48 M CB -0.305 32.285 32.600 -0.017 0.000 1.622 48 M HN 0.554 nan 8.290 nan 0.000 0.448 49 P HA 0.527 nan 4.420 nan 0.000 0.286 49 P C -1.308 175.977 177.300 -0.024 0.000 1.292 49 P CA -0.664 62.418 63.100 -0.031 0.000 0.842 49 P CB 1.084 32.766 31.700 -0.029 0.000 1.207 50 V N 1.225 121.126 119.914 -0.022 0.000 2.656 50 V HA 0.346 4.466 4.120 -0.000 0.000 0.307 50 V C 0.256 176.344 176.094 -0.009 0.000 1.051 50 V CA -0.888 61.402 62.300 -0.017 0.000 0.893 50 V CB 1.866 33.676 31.823 -0.021 0.000 0.999 50 V HN 0.460 nan 8.190 nan 0.000 0.426 51 R N 2.101 122.595 120.500 -0.010 0.000 2.811 51 R HA 0.277 4.617 4.340 -0.000 0.000 0.265 51 R C -0.185 176.114 176.300 -0.001 0.000 1.026 51 R CA 0.115 56.211 56.100 -0.006 0.000 1.142 51 R CB 0.171 30.466 30.300 -0.009 0.000 1.027 51 R HN 0.678 nan 8.270 nan 0.000 0.465 52 T N 3.177 117.733 114.554 0.004 0.000 3.009 52 T HA 0.237 4.587 4.350 -0.000 0.000 0.346 52 T C -0.124 174.576 174.700 -0.001 0.000 1.092 52 T CA -0.669 61.436 62.100 0.008 0.000 1.080 52 T CB 0.921 69.817 68.868 0.046 0.000 1.037 52 T HN 0.226 nan 8.240 nan 0.000 0.487 53 K N 1.654 122.049 120.400 -0.008 0.000 2.219 53 K HA 0.719 5.039 4.320 -0.000 0.000 0.258 53 K C 0.223 176.818 176.600 -0.009 0.000 1.008 53 K CA -0.573 55.709 56.287 -0.009 0.000 0.928 53 K CB 0.748 33.242 32.500 -0.010 0.000 0.983 53 K HN 0.575 nan 8.250 nan 0.000 0.484 54 A N 1.796 124.612 122.820 -0.007 0.000 2.322 54 A HA 0.473 4.792 4.320 -0.000 0.000 0.327 54 A C -0.981 176.601 177.584 -0.004 0.000 1.134 54 A CA -0.801 51.233 52.037 -0.005 0.000 0.831 54 A CB 0.859 19.859 19.000 -0.001 0.000 1.288 54 A HN 0.632 nan 8.150 nan 0.000 0.472 55 K N 1.116 121.514 120.400 -0.004 0.000 2.244 55 K HA 0.691 5.011 4.320 -0.000 0.000 0.260 55 K C -0.720 175.882 176.600 0.003 0.000 0.951 55 K CA -0.561 55.725 56.287 -0.002 0.000 0.826 55 K CB 1.752 34.248 32.500 -0.006 0.000 1.108 55 K HN 0.820 nan 8.250 nan 0.000 0.433 56 R N -0.220 120.284 120.500 0.006 0.000 4.168 56 R HA -0.104 4.236 4.340 -0.000 0.000 0.349 56 R C -1.039 175.272 176.300 0.018 0.000 0.241 56 R CA 0.202 56.308 56.100 0.011 0.000 1.139 56 R CB -0.953 29.352 30.300 0.009 0.000 1.201 56 R HN 0.694 nan 8.270 nan 0.000 0.453 57 T N 1.208 115.775 114.554 0.023 0.000 2.823 57 T HA 0.671 5.021 4.350 -0.000 0.000 0.279 57 T C -0.615 174.107 174.700 0.036 0.000 0.998 57 T CA -0.721 61.400 62.100 0.034 0.000 0.994 57 T CB 1.808 70.697 68.868 0.035 0.000 0.960 57 T HN 0.308 nan 8.240 nan 0.000 0.448 58 V N 1.229 121.173 119.914 0.050 0.000 3.078 58 V HA 0.572 4.692 4.120 -0.000 0.000 0.311 58 V C 1.395 177.528 176.094 0.065 0.000 1.138 58 V CA -0.854 61.475 62.300 0.048 0.000 1.007 58 V CB 2.067 33.917 31.823 0.044 0.000 1.045 58 V HN 0.971 nan 8.190 nan 0.000 0.432 59 G N 0.684 109.512 108.800 0.046 0.000 2.448 59 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.219 59 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.219 59 G C 0.616 175.556 174.900 0.066 0.000 1.127 59 G CA 0.756 45.879 45.100 0.038 0.000 0.766 59 G HN 0.929 nan 8.290 nan 0.000 0.552 60 E N -0.004 120.247 120.200 0.085 0.000 2.975 60 E HA 0.138 4.488 4.350 -0.000 0.000 0.301 60 E C 0.234 176.964 176.600 0.218 0.000 1.554 60 E CA -0.823 55.648 56.400 0.118 0.000 1.716 60 E CB -1.182 28.570 29.700 0.088 0.000 1.365 60 E HN 0.405 nan 8.360 nan 0.000 0.469 61 F N 1.099 121.062 119.950 0.022 0.000 3.054 61 F HA -0.291 4.236 4.527 -0.000 0.000 0.264 61 F C -0.139 175.678 175.800 0.028 0.000 0.956 61 F CA 0.366 58.380 58.000 0.023 0.000 0.882 61 F CB -0.273 38.741 39.000 0.024 0.000 0.841 61 F HN 0.326 nan 8.300 nan 0.000 0.720 62 D N 1.483 122.017 120.400 0.223 0.000 2.590 62 D HA 0.243 4.883 4.640 -0.000 0.000 0.280 62 D C 0.979 177.337 176.300 0.097 0.000 1.197 62 D CA -0.215 53.849 54.000 0.106 0.000 0.967 62 D CB -0.210 40.633 40.800 0.072 0.000 0.987 62 D HN 0.445 nan 8.370 nan 0.000 0.508 63 I N -1.374 119.268 120.570 0.120 0.000 3.462 63 I HA 0.324 4.494 4.170 -0.000 0.000 0.290 63 I C 1.105 177.255 176.117 0.054 0.000 1.236 63 I CA -0.484 60.873 61.300 0.095 0.000 1.418 63 I CB 0.047 38.127 38.000 0.134 0.000 1.102 63 I HN -0.070 nan 8.210 nan 0.000 0.441 64 R N 2.973 123.494 120.500 0.034 0.000 2.421 64 R HA -0.026 4.314 4.340 -0.000 0.000 0.305 64 R C 1.173 177.478 176.300 0.009 0.000 1.039 64 R CA 0.255 56.362 56.100 0.012 0.000 1.003 64 R CB 0.657 30.948 30.300 -0.014 0.000 0.959 64 R HN 0.447 nan 8.270 nan 0.000 0.427 65 E N 3.294 123.499 120.200 0.009 0.000 1.998 65 E HA -0.061 4.289 4.350 -0.000 0.000 0.195 65 E C 0.261 176.861 176.600 -0.001 0.000 0.994 65 E CA 1.168 57.571 56.400 0.005 0.000 0.835 65 E CB -0.243 29.460 29.700 0.005 0.000 0.786 65 E HN 0.761 nan 8.360 nan 0.000 0.467 66 G N 1.329 110.127 108.800 -0.003 0.000 2.360 66 G HA2 0.322 4.282 3.960 -0.000 0.000 0.279 66 G HA3 0.322 4.282 3.960 -0.000 0.000 0.279 66 G C -1.202 173.693 174.900 -0.008 0.000 1.189 66 G CA 0.201 45.298 45.100 -0.006 0.000 0.941 66 G HN 0.478 nan 8.290 nan 0.000 0.445 67 D N 1.439 121.834 120.400 -0.010 0.000 2.721 67 D HA 0.158 4.798 4.640 -0.000 0.000 0.221 67 D C -3.347 172.946 176.300 -0.011 0.000 1.208 67 D CA -1.514 52.478 54.000 -0.013 0.000 0.755 67 D CB 0.674 41.464 40.800 -0.017 0.000 1.732 67 D HN 0.112 nan 8.370 nan 0.000 0.490 68 P HA 0.302 nan 4.420 nan 0.000 0.263 68 P C 0.227 177.519 177.300 -0.013 0.000 1.195 68 P CA 0.021 63.115 63.100 -0.009 0.000 0.762 68 P CB 0.509 32.205 31.700 -0.006 0.000 0.799 69 I N 2.024 122.580 120.570 -0.023 0.000 4.263 69 I HA 0.371 4.541 4.170 -0.000 0.000 0.335 69 I C 0.708 176.787 176.117 -0.064 0.000 1.389 69 I CA -0.070 61.199 61.300 -0.052 0.000 1.156 69 I CB 0.763 38.742 38.000 -0.035 0.000 1.510 69 I HN 0.518 nan 8.210 nan 0.000 0.566 70 G N 1.372 110.148 108.800 -0.040 0.000 2.336 70 G HA2 0.616 4.576 3.960 -0.000 0.000 0.300 70 G HA3 0.616 4.576 3.960 -0.000 0.000 0.300 70 G C -2.107 172.792 174.900 -0.002 0.000 1.375 70 G CA 0.043 45.115 45.100 -0.045 0.000 0.885 70 G HN 0.194 nan 8.290 nan 0.000 0.599 71 A N -0.370 122.444 122.820 -0.011 0.000 2.566 71 A HA 1.012 5.332 4.320 -0.000 0.000 0.292 71 A C -0.425 177.190 177.584 0.053 0.000 1.112 71 A CA 0.082 52.127 52.037 0.013 0.000 0.707 71 A CB 2.090 21.076 19.000 -0.024 0.000 1.302 71 A HN 1.660 nan 8.150 nan 0.000 0.409 72 K N -0.675 119.748 120.400 0.039 0.000 2.495 72 K HA 0.844 5.164 4.320 -0.000 0.000 0.268 72 K C -1.834 174.745 176.600 -0.035 0.000 1.008 72 K CA -0.815 55.493 56.287 0.035 0.000 0.882 72 K CB 2.224 34.743 32.500 0.032 0.000 1.443 72 K HN 0.554 nan 8.250 nan 0.000 0.447 73 V N 1.131 120.999 119.914 -0.076 0.000 2.655 73 V HA 0.309 4.429 4.120 -0.000 0.000 0.301 73 V C -0.926 175.083 176.094 -0.142 0.000 1.082 73 V CA -0.742 61.492 62.300 -0.109 0.000 0.899 73 V CB 1.784 33.523 31.823 -0.141 0.000 1.014 73 V HN 0.973 nan 8.190 nan 0.000 0.429 74 T N 3.720 118.208 114.554 -0.111 0.000 2.733 74 T HA 0.795 5.145 4.350 -0.000 0.000 0.294 74 T C -0.583 174.052 174.700 -0.108 0.000 0.956 74 T CA -0.456 61.578 62.100 -0.110 0.000 0.987 74 T CB 0.703 69.525 68.868 -0.075 0.000 0.920 74 T HN 0.370 nan 8.240 nan 0.000 0.470 75 L N 3.470 124.613 121.223 -0.133 0.000 2.325 75 L HA 0.689 5.029 4.340 -0.000 0.000 0.278 75 L C 0.593 177.429 176.870 -0.058 0.000 1.023 75 L CA -1.053 53.724 54.840 -0.105 0.000 0.811 75 L CB 1.691 43.655 42.059 -0.158 0.000 1.249 75 L HN 0.559 nan 8.230 nan 0.000 0.431 76 R N 1.638 122.121 120.500 -0.028 0.000 2.744 76 R HA 0.449 4.789 4.340 -0.000 0.000 0.279 76 R C -0.984 175.322 176.300 0.010 0.000 0.977 76 R CA -0.813 55.283 56.100 -0.006 0.000 0.906 76 R CB 2.037 32.334 30.300 -0.005 0.000 1.197 76 R HN 0.724 nan 8.270 nan 0.000 0.463 77 D N 0.895 121.308 120.400 0.023 0.000 3.624 77 D HA -0.245 4.395 4.640 -0.000 0.000 0.176 77 D C 0.840 177.164 176.300 0.040 0.000 1.162 77 D CA 1.544 55.563 54.000 0.032 0.000 1.089 77 D CB -0.238 40.576 40.800 0.024 0.000 0.579 77 D HN 0.731 nan 8.370 nan 0.000 0.658 78 E N 0.079 120.299 120.200 0.035 0.000 2.058 78 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 78 E C 2.148 178.777 176.600 0.047 0.000 0.997 78 E CA 1.344 57.767 56.400 0.037 0.000 0.801 78 E CB -0.165 29.552 29.700 0.028 0.000 0.746 78 E HN 0.352 nan 8.360 nan 0.000 0.450 79 M N 0.235 119.858 119.600 0.039 0.000 2.260 79 M HA -0.163 4.317 4.480 -0.000 0.000 0.261 79 M C 2.277 178.618 176.300 0.068 0.000 1.066 79 M CA 1.204 56.530 55.300 0.043 0.000 1.082 79 M CB -0.808 31.799 32.600 0.012 0.000 1.388 79 M HN 0.144 nan 8.290 nan 0.000 0.419 80 A N -0.276 122.581 122.820 0.062 0.000 1.943 80 A HA -0.056 4.264 4.320 -0.000 0.000 0.213 80 A C 2.060 179.741 177.584 0.163 0.000 1.181 80 A CA 0.778 52.869 52.037 0.089 0.000 0.653 80 A CB -0.260 18.771 19.000 0.052 0.000 0.833 80 A HN 0.497 nan 8.150 nan 0.000 0.451 81 E N 0.267 120.535 120.200 0.113 0.000 2.016 81 E HA -0.164 4.186 4.350 -0.000 0.000 0.190 81 E C 1.701 178.346 176.600 0.076 0.000 0.985 81 E CA 1.161 57.613 56.400 0.086 0.000 0.802 81 E CB -0.290 29.435 29.700 0.043 0.000 0.762 81 E HN 0.647 nan 8.360 nan 0.000 0.448 82 E N -0.071 120.170 120.200 0.068 0.000 2.393 82 E HA -0.209 4.141 4.350 -0.000 0.000 0.201 82 E C 1.569 178.223 176.600 0.090 0.000 1.025 82 E CA 0.704 57.136 56.400 0.052 0.000 0.856 82 E CB -0.113 29.619 29.700 0.053 0.000 0.771 82 E HN 0.220 nan 8.360 nan 0.000 0.526 83 F N 0.242 120.196 119.950 0.007 0.000 2.274 83 F HA 0.087 4.614 4.527 -0.000 0.000 0.288 83 F C 1.794 177.621 175.800 0.044 0.000 1.069 83 F CA 0.435 58.447 58.000 0.020 0.000 1.343 83 F CB 0.028 39.038 39.000 0.017 0.000 1.089 83 F HN -0.148 nan 8.300 nan 0.000 0.517 84 L N 0.451 121.782 121.223 0.181 0.000 2.353 84 L HA -0.164 4.176 4.340 -0.000 0.000 0.220 84 L C 1.664 178.516 176.870 -0.029 0.000 1.133 84 L CA 0.923 55.832 54.840 0.116 0.000 0.798 84 L CB -0.627 41.564 42.059 0.219 0.000 0.922 84 L HN 0.274 nan 8.230 nan 0.000 0.445 85 Q N -0.586 119.171 119.800 -0.072 0.000 2.491 85 Q HA -0.066 4.274 4.340 -0.000 0.000 0.214 85 Q C 1.114 177.042 176.000 -0.120 0.000 0.970 85 Q CA 1.209 56.939 55.803 -0.122 0.000 0.960 85 Q CB 0.038 28.696 28.738 -0.134 0.000 0.996 85 Q HN 0.623 nan 8.270 nan 0.000 0.524 86 T N -6.693 107.766 114.554 -0.159 0.000 3.172 86 T HA 0.253 4.603 4.350 -0.000 0.000 0.261 86 T C 1.557 176.144 174.700 -0.188 0.000 0.854 86 T CA 0.237 62.237 62.100 -0.166 0.000 0.848 86 T CB -0.182 68.570 68.868 -0.192 0.000 1.267 86 T HN 0.116 nan 8.240 nan 0.000 0.581 87 A N 2.221 124.885 122.820 -0.259 0.000 1.840 87 A HA 0.341 4.661 4.320 -0.000 0.000 0.214 87 A C 2.182 179.803 177.584 0.063 0.000 1.198 87 A CA 1.176 53.157 52.037 -0.093 0.000 0.608 87 A CB -1.010 17.955 19.000 -0.058 0.000 0.839 87 A HN 0.406 nan 8.150 nan 0.000 0.443 88 L N -0.325 120.895 121.223 -0.005 0.000 1.997 88 L HA -0.186 4.154 4.340 -0.000 0.000 0.216 88 L C -0.395 176.374 176.870 -0.167 0.000 1.074 88 L CA 1.946 56.674 54.840 -0.187 0.000 0.763 88 L CB -1.764 40.254 42.059 -0.070 0.000 0.890 88 L HN 0.237 nan 8.230 nan 0.000 0.434 89 P HA -0.181 nan 4.420 nan 0.000 0.218 89 P C 1.504 178.773 177.300 -0.052 0.000 1.146 89 P CA 1.366 64.430 63.100 -0.059 0.000 0.813 89 P CB 0.012 31.688 31.700 -0.040 0.000 0.778 90 L N -2.763 118.436 121.223 -0.040 0.000 2.612 90 L HA 0.247 4.587 4.340 -0.000 0.000 0.230 90 L C 0.948 177.824 176.870 0.010 0.000 1.140 90 L CA -0.419 54.422 54.840 0.002 0.000 0.896 90 L CB -0.445 41.636 42.059 0.037 0.000 1.065 90 L HN -0.081 nan 8.230 nan 0.000 0.447 91 A N 0.021 122.785 122.820 -0.092 0.000 2.423 91 A HA 0.637 4.957 4.320 -0.000 0.000 0.304 91 A C -0.613 176.892 177.584 -0.132 0.000 1.104 91 A CA -0.495 51.458 52.037 -0.140 0.000 0.757 91 A CB 1.197 19.869 19.000 -0.546 0.000 1.313 91 A HN 0.188 nan 8.150 nan 0.000 0.423 92 E N 1.656 121.814 120.200 -0.069 0.000 2.256 92 E HA 0.344 4.694 4.350 -0.000 0.000 0.243 92 E C -1.035 175.550 176.600 -0.025 0.000 0.925 92 E CA -0.249 56.125 56.400 -0.043 0.000 0.748 92 E CB 1.066 30.762 29.700 -0.006 0.000 1.206 92 E HN 0.552 nan 8.360 nan 0.000 0.428 93 L N 2.068 123.258 121.223 -0.055 0.000 2.456 93 L HA 0.308 4.648 4.340 -0.000 0.000 0.272 93 L C 0.399 177.313 176.870 0.074 0.000 1.189 93 L CA -0.031 54.814 54.840 0.009 0.000 0.846 93 L CB 0.408 42.450 42.059 -0.029 0.000 1.111 93 L HN 0.464 nan 8.230 nan 0.000 0.475 94 A N 2.131 125.042 122.820 0.152 0.000 2.380 94 A HA 0.542 4.862 4.320 -0.000 0.000 0.315 94 A C 0.733 178.454 177.584 0.229 0.000 1.101 94 A CA -0.480 51.639 52.037 0.137 0.000 0.771 94 A CB 1.442 20.508 19.000 0.111 0.000 1.287 94 A HN 0.771 nan 8.150 nan 0.000 0.436 95 T N 0.988 115.611 114.554 0.116 0.000 2.674 95 T HA -0.159 4.191 4.350 -0.000 0.000 0.265 95 T C 2.248 177.065 174.700 0.196 0.000 1.039 95 T CA 2.464 64.611 62.100 0.078 0.000 1.150 95 T CB -0.373 68.491 68.868 -0.008 0.000 0.864 95 T HN 1.074 nan 8.240 nan 0.000 0.427 96 S N 1.875 117.665 115.700 0.148 0.000 2.440 96 S HA -0.163 4.307 4.470 -0.000 0.000 0.238 96 S C 1.863 176.575 174.600 0.186 0.000 1.010 96 S CA 0.855 59.140 58.200 0.142 0.000 0.972 96 S CB -0.614 62.642 63.200 0.093 0.000 0.774 96 S HN 0.556 nan 8.310 nan 0.000 0.501 97 Q N -0.137 119.801 119.800 0.229 0.000 2.515 97 Q HA 0.177 4.517 4.340 -0.000 0.000 0.212 97 Q C -0.555 175.529 176.000 0.139 0.000 0.970 97 Q CA 0.280 56.185 55.803 0.171 0.000 0.941 97 Q CB -0.137 28.687 28.738 0.144 0.000 0.998 97 Q HN 0.565 nan 8.270 nan 0.000 0.518 98 F N 0.558 120.579 119.950 0.118 0.000 2.371 98 F HA 0.126 4.653 4.527 -0.000 0.000 0.329 98 F C 0.784 176.652 175.800 0.113 0.000 1.107 98 F CA -1.055 57.031 58.000 0.143 0.000 1.137 98 F CB 0.704 39.756 39.000 0.087 0.000 1.214 98 F HN -0.151 nan 8.300 nan 0.000 0.536 99 D N 0.335 120.895 120.400 0.265 0.000 2.377 99 D HA 0.093 4.733 4.640 -0.000 0.000 0.245 99 D C 0.215 176.615 176.300 0.166 0.000 1.196 99 D CA 0.114 54.214 54.000 0.165 0.000 0.962 99 D CB 0.752 41.626 40.800 0.124 0.000 1.127 99 D HN 0.465 nan 8.370 nan 0.000 0.471 100 D N -1.013 119.451 120.400 0.108 0.000 2.348 100 D HA 0.028 4.668 4.640 -0.000 0.000 0.211 100 D C 0.610 176.957 176.300 0.079 0.000 0.998 100 D CA 0.658 54.709 54.000 0.087 0.000 0.873 100 D CB 0.313 41.151 40.800 0.063 0.000 0.925 100 D HN 0.205 nan 8.370 nan 0.000 0.524 101 T N -0.924 113.680 114.554 0.083 0.000 3.134 101 T HA 0.384 4.734 4.350 -0.000 0.000 0.260 101 T C 1.284 176.031 174.700 0.078 0.000 1.027 101 T CA 0.153 62.291 62.100 0.063 0.000 0.913 101 T CB 0.755 69.650 68.868 0.045 0.000 1.046 101 T HN 0.220 nan 8.240 nan 0.000 0.553 102 G N 2.178 111.064 108.800 0.144 0.000 2.171 102 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.238 102 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.238 102 G C -0.289 174.788 174.900 0.295 0.000 1.039 102 G CA -0.447 44.785 45.100 0.220 0.000 0.759 102 G HN 0.575 nan 8.290 nan 0.000 0.501 103 N N -0.942 117.913 118.700 0.259 0.000 2.531 103 N HA 0.899 5.639 4.740 -0.000 0.000 0.290 103 N C -0.547 175.070 175.510 0.179 0.000 1.257 103 N CA -0.597 52.570 53.050 0.196 0.000 0.863 103 N CB 1.457 39.968 38.487 0.040 0.000 1.320 103 N HN 0.634 nan 8.380 nan 0.000 0.538 104 F N -2.197 117.623 119.950 -0.217 0.000 2.690 104 F HA 0.532 5.059 4.527 -0.000 0.000 0.311 104 F C -1.354 174.348 175.800 -0.163 0.000 1.111 104 F CA -0.926 56.829 58.000 -0.409 0.000 1.003 104 F CB 1.273 39.560 39.000 -1.189 0.000 1.283 104 F HN 0.296 nan 8.300 nan 0.000 0.442 105 S N 3.310 118.915 115.700 -0.158 0.000 2.532 105 S HA 0.880 5.350 4.470 -0.000 0.000 0.299 105 S C -1.208 173.425 174.600 0.055 0.000 1.105 105 S CA -0.515 57.574 58.200 -0.184 0.000 1.018 105 S CB 0.915 64.023 63.200 -0.154 0.000 1.021 105 S HN 0.969 nan 8.310 nan 0.000 0.483 106 F N 1.716 121.637 119.950 -0.050 0.000 2.650 106 F HA 0.982 5.509 4.527 -0.000 0.000 0.320 106 F C 0.186 176.004 175.800 0.029 0.000 1.091 106 F CA -0.170 57.850 58.000 0.033 0.000 0.962 106 F CB 0.916 39.983 39.000 0.110 0.000 1.363 106 F HN 1.027 nan 8.300 nan 0.000 0.482 129 D N 3.987 124.330 120.400 -0.094 0.000 2.181 129 D HA 0.628 5.268 4.640 -0.000 0.000 0.248 129 D C -0.861 175.318 176.300 -0.201 0.000 1.020 129 D CA -0.220 53.710 54.000 -0.118 0.000 0.891 129 D CB 3.074 43.866 40.800 -0.013 0.000 1.187 129 D HN 0.248 nan 8.370 nan 0.000 0.443 130 V N 1.908 121.574 119.914 -0.414 0.000 2.462 130 V HA 0.215 4.335 4.120 -0.000 0.000 0.288 130 V C -0.280 175.437 176.094 -0.627 0.000 1.020 130 V CA -0.565 61.423 62.300 -0.519 0.000 0.857 130 V CB 1.762 33.183 31.823 -0.670 0.000 1.013 130 V HN 0.550 nan 8.190 nan 0.000 0.431 131 T N 3.507 117.820 114.554 -0.402 0.000 2.902 131 T HA 0.708 5.058 4.350 -0.000 0.000 0.283 131 T C -0.328 174.142 174.700 -0.383 0.000 1.009 131 T CA -0.653 61.206 62.100 -0.401 0.000 1.051 131 T CB 2.169 70.875 68.868 -0.270 0.000 0.999 131 T HN 0.269 nan 8.240 nan 0.000 0.474 132 V N 2.940 122.538 119.914 -0.526 0.000 2.376 132 V HA 0.373 4.493 4.120 -0.000 0.000 0.287 132 V C 0.009 175.983 176.094 -0.201 0.000 1.015 132 V CA -0.968 61.117 62.300 -0.359 0.000 0.834 132 V CB 1.231 32.779 31.823 -0.458 0.000 1.001 132 V HN 0.924 nan 8.190 nan 0.000 0.428 133 N N 5.030 123.663 118.700 -0.113 0.000 2.414 133 N HA 0.598 5.338 4.740 -0.000 0.000 0.256 133 N C -1.136 174.334 175.510 -0.067 0.000 1.029 133 N CA -0.521 52.475 53.050 -0.089 0.000 0.948 133 N CB 0.821 39.242 38.487 -0.109 0.000 1.102 133 N HN 0.578 nan 8.380 nan 0.000 0.496 134 L N 3.348 124.545 121.223 -0.043 0.000 2.334 134 L HA 0.753 5.093 4.340 -0.000 0.000 0.276 134 L C -0.300 176.462 176.870 -0.181 0.000 1.014 134 L CA -0.780 54.020 54.840 -0.067 0.000 0.815 134 L CB 1.808 43.905 42.059 0.063 0.000 1.268 134 L HN 0.278 nan 8.230 nan 0.000 0.428 135 V N 1.971 121.735 119.914 -0.250 0.000 3.258 135 V HA 0.517 4.637 4.120 -0.000 0.000 0.298 135 V C -1.509 174.440 176.094 -0.241 0.000 1.489 135 V CA -0.755 61.372 62.300 -0.289 0.000 1.062 135 V CB 2.918 34.416 31.823 -0.541 0.000 1.116 135 V HN 0.882 nan 8.190 nan 0.000 0.464 136 R N 1.948 122.333 120.500 -0.192 0.000 2.668 136 R HA 0.575 4.915 4.340 -0.000 0.000 0.279 136 R C -2.190 174.113 176.300 0.006 0.000 0.976 136 R CA -1.542 54.468 56.100 -0.151 0.000 0.978 136 R CB 0.512 30.645 30.300 -0.279 0.000 1.133 136 R HN 0.419 nan 8.270 nan 0.000 0.484 137 P HA -0.280 nan 4.420 nan 0.000 0.232 137 P C 0.782 178.163 177.300 0.134 0.000 1.150 137 P CA 2.264 65.408 63.100 0.073 0.000 0.911 137 P CB -0.054 31.677 31.700 0.051 0.000 0.776 138 G N -3.223 105.719 108.800 0.235 0.000 3.678 138 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.287 138 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.287 138 G C 0.623 175.643 174.900 0.200 0.000 1.280 138 G CA -0.265 44.938 45.100 0.172 0.000 1.118 138 G HN 0.171 nan 8.290 nan 0.000 0.563 139 Y N 1.015 121.354 120.300 0.064 0.000 2.314 139 Y HA -0.039 4.511 4.550 -0.000 0.000 0.293 139 Y C 2.665 178.579 175.900 0.022 0.000 1.129 139 Y CA 1.062 59.188 58.100 0.044 0.000 1.201 139 Y CB 0.010 38.483 38.460 0.022 0.000 0.999 139 Y HN 0.324 nan 8.280 nan 0.000 0.541 140 R N -0.280 120.234 120.500 0.022 0.000 2.154 140 R HA -0.180 4.160 4.340 -0.000 0.000 0.248 140 R C 1.820 178.049 176.300 -0.117 0.000 1.155 140 R CA 1.738 57.804 56.100 -0.056 0.000 0.979 140 R CB -0.594 29.704 30.300 -0.003 0.000 0.869 140 R HN 0.295 nan 8.270 nan 0.000 0.452 141 V N 0.617 120.473 119.914 -0.096 0.000 2.546 141 V HA -0.241 3.879 4.120 -0.000 0.000 0.254 141 V C 2.073 178.082 176.094 -0.142 0.000 1.076 141 V CA 1.999 64.242 62.300 -0.095 0.000 1.087 141 V CB -0.428 31.356 31.823 -0.065 0.000 0.674 141 V HN 0.583 nan 8.190 nan 0.000 0.470 142 A N -1.931 120.735 122.820 -0.257 0.000 2.390 142 A HA 0.186 4.506 4.320 -0.000 0.000 0.232 142 A C 1.792 179.201 177.584 -0.293 0.000 1.233 142 A CA 0.044 51.912 52.037 -0.282 0.000 0.907 142 A CB 0.125 18.908 19.000 -0.362 0.000 0.967 142 A HN 0.316 nan 8.150 nan 0.000 0.512 143 K N 0.369 120.602 120.400 -0.278 0.000 2.402 143 K HA 0.122 4.442 4.320 -0.000 0.000 0.203 143 K C 0.560 177.100 176.600 -0.100 0.000 1.077 143 K CA 0.047 56.224 56.287 -0.185 0.000 1.051 143 K CB 0.537 32.932 32.500 -0.176 0.000 0.907 143 K HN 0.760 nan 8.250 nan 0.000 0.554 144 R N 0.335 120.780 120.500 -0.091 0.000 2.541 144 R HA 0.276 4.616 4.340 -0.000 0.000 0.263 144 R C 0.020 176.290 176.300 -0.050 0.000 1.112 144 R CA -0.508 55.557 56.100 -0.057 0.000 1.170 144 R CB 0.489 30.759 30.300 -0.050 0.000 1.167 144 R HN -0.320 nan 8.270 nan 0.000 0.582 145 D N 0.315 120.693 120.400 -0.037 0.000 2.146 145 D HA -0.030 4.609 4.640 -0.000 0.000 0.209 145 D C -0.170 176.112 176.300 -0.030 0.000 0.973 145 D CA 1.310 55.291 54.000 -0.031 0.000 0.860 145 D CB 0.056 40.842 40.800 -0.024 0.000 1.015 145 D HN 0.397 nan 8.370 nan 0.000 0.465 146 K N 0.670 121.054 120.400 -0.027 0.000 2.298 146 K HA 0.495 4.815 4.320 -0.000 0.000 0.280 146 K C 0.497 177.079 176.600 -0.029 0.000 1.032 146 K CA 0.099 56.371 56.287 -0.025 0.000 0.958 146 K CB 1.140 33.628 32.500 -0.021 0.000 0.978 146 K HN 0.037 nan 8.250 nan 0.000 0.472 147 A N 1.439 124.243 122.820 -0.026 0.000 2.744 147 A HA -0.230 4.090 4.320 -0.000 0.000 0.300 147 A C 0.647 178.210 177.584 -0.035 0.000 1.512 147 A CA 1.036 53.056 52.037 -0.028 0.000 0.851 147 A CB -2.494 16.491 19.000 -0.025 0.000 0.987 147 A HN 0.875 nan 8.150 nan 0.000 0.507 148 S N -1.458 114.218 115.700 -0.041 0.000 2.572 148 S HA 0.554 5.024 4.470 -0.000 0.000 0.267 148 S C 0.173 174.742 174.600 -0.051 0.000 1.361 148 S CA 0.722 58.890 58.200 -0.055 0.000 1.009 148 S CB 1.001 64.165 63.200 -0.061 0.000 0.888 148 S HN 1.212 nan 8.310 nan 0.000 0.553 149 R N -0.588 119.874 120.500 -0.062 0.000 2.664 149 R HA 0.447 4.787 4.340 -0.000 0.000 0.266 149 R C -1.299 174.969 176.300 -0.054 0.000 1.046 149 R CA -0.203 55.868 56.100 -0.048 0.000 0.885 149 R CB 1.971 32.247 30.300 -0.040 0.000 1.254 149 R HN 0.788 nan 8.270 nan 0.000 0.465 150 S N 3.199 118.880 115.700 -0.031 0.000 2.523 150 S HA 0.334 4.804 4.470 -0.000 0.000 0.275 150 S C 0.249 174.855 174.600 0.010 0.000 1.281 150 S CA -0.654 57.537 58.200 -0.016 0.000 1.050 150 S CB 0.281 63.481 63.200 0.000 0.000 0.937 150 S HN 0.384 nan 8.310 nan 0.000 0.492 151 I N 6.843 127.436 120.570 0.039 0.000 2.662 151 I HA 0.141 4.311 4.170 -0.000 0.000 0.285 151 I C -1.831 174.347 176.117 0.102 0.000 1.161 151 I CA -2.095 59.265 61.300 0.101 0.000 1.415 151 I CB -0.539 37.583 38.000 0.203 0.000 1.385 151 I HN 0.465 nan 8.210 nan 0.000 0.552 152 P HA 0.007 nan 4.420 nan 0.000 0.266 152 P C 1.196 178.558 177.300 0.103 0.000 1.193 152 P CA 0.137 63.285 63.100 0.082 0.000 0.770 152 P CB 0.379 32.120 31.700 0.070 0.000 0.836 153 T N 0.455 115.053 114.554 0.074 0.000 2.699 153 T HA -0.245 4.105 4.350 -0.000 0.000 0.268 153 T C 1.311 176.055 174.700 0.073 0.000 1.036 153 T CA 1.439 63.579 62.100 0.067 0.000 1.147 153 T CB -0.582 68.315 68.868 0.049 0.000 0.862 153 T HN 0.232 nan 8.240 nan 0.000 0.446 154 K N 0.733 121.182 120.400 0.082 0.000 2.063 154 K HA -0.063 4.257 4.320 -0.000 0.000 0.208 154 K C 2.198 178.868 176.600 0.115 0.000 1.048 154 K CA 1.579 57.917 56.287 0.086 0.000 0.928 154 K CB -0.824 31.727 32.500 0.085 0.000 0.713 154 K HN 0.560 nan 8.250 nan 0.000 0.442 155 H N 0.638 119.732 119.070 0.041 0.000 2.547 155 H HA 0.151 4.707 4.556 -0.000 0.000 0.266 155 H C -0.086 175.272 175.328 0.049 0.000 0.988 155 H CA 0.020 56.096 56.048 0.046 0.000 1.147 155 H CB 0.227 30.018 29.762 0.048 0.000 1.365 155 H HN -0.078 nan 8.280 nan 0.000 0.589 156 R N 0.216 120.741 120.500 0.042 0.000 2.649 156 R HA 0.158 4.498 4.340 -0.000 0.000 0.270 156 R C -0.605 175.669 176.300 -0.043 0.000 1.105 156 R CA -0.870 55.237 56.100 0.011 0.000 1.193 156 R CB 0.559 30.888 30.300 0.048 0.000 1.120 156 R HN 0.151 nan 8.270 nan 0.000 0.561 157 L N 2.047 123.246 121.223 -0.040 0.000 2.275 157 L HA 0.284 4.624 4.340 -0.000 0.000 0.288 157 L C -0.626 176.250 176.870 0.009 0.000 1.046 157 L CA -0.217 54.600 54.840 -0.038 0.000 0.805 157 L CB 0.860 42.885 42.059 -0.057 0.000 1.193 157 L HN 0.440 nan 8.230 nan 0.000 0.426 158 N N 5.516 124.224 118.700 0.013 0.000 2.493 158 N HA 0.409 5.149 4.740 -0.000 0.000 0.275 158 N C -1.970 173.565 175.510 0.041 0.000 1.186 158 N CA -1.214 51.853 53.050 0.028 0.000 0.978 158 N CB 0.479 38.975 38.487 0.015 0.000 1.184 158 N HN 0.375 nan 8.380 nan 0.000 0.487 159 P HA -0.196 nan 4.420 nan 0.000 0.215 159 P C 0.583 177.838 177.300 -0.075 0.000 1.157 159 P CA 1.620 64.749 63.100 0.049 0.000 0.874 159 P CB 0.144 31.877 31.700 0.055 0.000 0.790 160 A N 0.180 122.961 122.820 -0.066 0.000 1.845 160 A HA -0.215 4.105 4.320 -0.000 0.000 0.215 160 A C 1.988 179.533 177.584 -0.065 0.000 1.195 160 A CA 2.036 54.017 52.037 -0.093 0.000 0.616 160 A CB -1.588 17.379 19.000 -0.055 0.000 0.832 160 A HN 0.112 nan 8.150 nan 0.000 0.443 161 D N 0.165 120.554 120.400 -0.018 0.000 2.315 161 D HA -0.088 4.552 4.640 -0.000 0.000 0.211 161 D C 1.929 178.253 176.300 0.041 0.000 0.977 161 D CA 1.299 55.305 54.000 0.011 0.000 0.894 161 D CB -0.173 40.633 40.800 0.010 0.000 0.910 161 D HN 0.490 nan 8.370 nan 0.000 0.490 162 A N 0.488 123.327 122.820 0.032 0.000 1.871 162 A HA -0.026 4.294 4.320 -0.000 0.000 0.211 162 A C 2.524 180.141 177.584 0.056 0.000 1.207 162 A CA 0.441 52.546 52.037 0.112 0.000 0.620 162 A CB -0.620 18.496 19.000 0.194 0.000 0.860 162 A HN 0.097 nan 8.150 nan 0.000 0.450 163 V N 0.594 120.388 119.914 -0.201 0.000 2.317 163 V HA -0.349 3.771 4.120 -0.000 0.000 0.251 163 V C 3.038 179.052 176.094 -0.133 0.000 1.065 163 V CA 2.211 64.304 62.300 -0.345 0.000 1.049 163 V CB -1.469 30.072 31.823 -0.469 0.000 0.651 163 V HN 0.616 nan 8.190 nan 0.000 0.450 164 A N -0.116 122.669 122.820 -0.058 0.000 1.841 164 A HA -0.279 4.041 4.320 -0.000 0.000 0.216 164 A C 2.107 179.719 177.584 0.046 0.000 1.199 164 A CA 2.273 54.306 52.037 -0.007 0.000 0.621 164 A CB -0.876 18.139 19.000 0.024 0.000 0.835 164 A HN 0.527 nan 8.150 nan 0.000 0.445 165 F N 0.898 120.840 119.950 -0.014 0.000 2.043 165 F HA -0.258 4.269 4.527 -0.000 0.000 0.297 165 F C 2.048 177.867 175.800 0.032 0.000 1.118 165 F CA 2.149 60.160 58.000 0.019 0.000 1.202 165 F CB -0.463 38.559 39.000 0.037 0.000 0.965 165 F HN 0.228 nan 8.300 nan 0.000 0.482 166 I N 0.146 120.661 120.570 -0.093 0.000 2.142 166 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 166 I C 2.510 178.530 176.117 -0.162 0.000 1.078 166 I CA 1.886 63.078 61.300 -0.181 0.000 1.343 166 I CB -0.907 37.111 38.000 0.030 0.000 1.046 166 I HN 0.271 nan 8.210 nan 0.000 0.405 167 E N 0.752 120.882 120.200 -0.117 0.000 2.171 167 E HA -0.284 4.066 4.350 -0.000 0.000 0.197 167 E C 1.721 178.260 176.600 -0.101 0.000 0.997 167 E CA 1.376 57.714 56.400 -0.105 0.000 0.810 167 E CB -0.024 29.611 29.700 -0.108 0.000 0.738 167 E HN 0.282 nan 8.360 nan 0.000 0.467 168 S N -0.198 115.428 115.700 -0.124 0.000 2.859 168 S HA 0.033 4.503 4.470 -0.000 0.000 0.245 168 S C -0.562 173.955 174.600 -0.137 0.000 1.008 168 S CA 0.211 58.341 58.200 -0.117 0.000 1.089 168 S CB -0.154 62.991 63.200 -0.092 0.000 0.798 168 S HN 0.159 nan 8.310 nan 0.000 0.477 169 T N 2.031 116.531 114.554 -0.089 0.000 3.999 169 T HA 0.237 4.587 4.350 -0.000 0.000 0.222 169 T C -1.446 173.441 174.700 0.312 0.000 0.996 169 T CA -0.444 61.697 62.100 0.067 0.000 1.598 169 T CB -0.251 68.515 68.868 -0.169 0.000 0.762 169 T HN 0.305 nan 8.240 nan 0.000 0.632 170 Y N 0.905 121.145 120.300 -0.100 0.000 3.535 170 Y HA -0.142 4.408 4.550 -0.000 0.000 0.220 170 Y C 0.386 176.241 175.900 -0.076 0.000 1.477 170 Y CA 0.568 58.623 58.100 -0.076 0.000 1.658 170 Y CB -2.166 36.256 38.460 -0.062 0.000 1.552 170 Y HN 0.902 nan 8.280 nan 0.000 0.596 171 D N -3.429 116.974 120.400 0.004 0.000 3.547 171 D HA 0.629 5.269 4.640 -0.000 0.000 0.364 171 D C -1.498 174.770 176.300 -0.054 0.000 1.541 171 D CA -0.456 53.528 54.000 -0.025 0.000 0.860 171 D CB 0.793 41.577 40.800 -0.027 0.000 1.458 171 D HN 0.021 nan 8.370 nan 0.000 0.531 172 V N 0.370 120.249 119.914 -0.059 0.000 3.049 172 V HA 0.439 4.559 4.120 -0.000 0.000 0.309 172 V C 0.728 176.778 176.094 -0.075 0.000 1.148 172 V CA -0.379 61.882 62.300 -0.066 0.000 0.990 172 V CB 1.462 33.251 31.823 -0.055 0.000 1.039 172 V HN 0.853 nan 8.190 nan 0.000 0.430 173 E N 2.422 122.570 120.200 -0.088 0.000 4.390 173 E HA 0.012 4.362 4.350 -0.000 0.000 0.579 173 E C 0.481 177.042 176.600 -0.065 0.000 0.443 173 E CA -0.088 56.248 56.400 -0.106 0.000 3.898 173 E CB -0.355 29.265 29.700 -0.135 0.000 2.141 173 E HN 0.293 nan 8.360 nan 0.000 0.302 174 V N 0.000 119.878 119.914 -0.061 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.285 62.300 -0.024 0.000 1.235 174 V CB 0.000 31.807 31.823 -0.026 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556