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 3p10_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLGHSDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFXXXXXXF KGADSRALLR ECASRVAQAG FAIRNVDSTI DATA SEQUENCE IAQAPKLAPH IDAMRANIAA DLDLPLDRVN VKAKTNEKLG YLGRGEGIEA DATA SEQUENCE QAAALVVRE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.230 176.300 -0.116 0.000 1.140 1 M CA 0.000 55.256 55.300 -0.073 0.000 0.988 1 M CB 0.000 32.475 32.600 -0.207 0.000 1.302 2 D N 1.580 121.842 120.400 -0.230 0.000 2.631 2 D HA 0.575 5.215 4.640 -0.000 0.000 0.227 2 D C -1.183 175.048 176.300 -0.114 0.000 1.146 2 D CA 0.052 53.996 54.000 -0.092 0.000 1.009 2 D CB -1.103 39.663 40.800 -0.057 0.000 1.057 2 D HN 0.334 nan 8.370 nan 0.000 0.509 3 F N 2.017 122.014 119.950 0.079 0.000 2.418 3 F HA 0.425 4.952 4.527 -0.000 0.000 0.341 3 F C 1.266 177.112 175.800 0.076 0.000 1.120 3 F CA -0.157 57.891 58.000 0.079 0.000 1.232 3 F CB 0.769 39.797 39.000 0.048 0.000 1.175 3 F HN -0.082 nan 8.300 nan 0.000 0.569 4 R N 2.595 123.247 120.500 0.253 0.000 2.673 4 R HA 0.514 4.854 4.340 -0.000 0.000 0.281 4 R C -1.262 175.080 176.300 0.071 0.000 0.991 4 R CA -0.856 55.312 56.100 0.114 0.000 0.896 4 R CB 2.396 32.697 30.300 0.002 0.000 1.201 4 R HN 0.742 nan 8.270 nan 0.000 0.457 5 I N 0.397 120.989 120.570 0.036 0.000 2.437 5 I HA 0.660 4.830 4.170 -0.000 0.000 0.298 5 I C -0.157 175.954 176.117 -0.010 0.000 0.984 5 I CA -0.252 61.057 61.300 0.015 0.000 1.214 5 I CB 1.783 39.793 38.000 0.016 0.000 1.365 5 I HN 0.707 nan 8.210 nan 0.000 0.469 6 G N 5.019 113.811 108.800 -0.013 0.000 2.574 6 G HA2 0.637 4.597 3.960 -0.000 0.000 0.299 6 G HA3 0.637 4.597 3.960 -0.000 0.000 0.299 6 G C -1.898 173.006 174.900 0.006 0.000 1.298 6 G CA -0.494 44.600 45.100 -0.011 0.000 0.952 6 G HN 0.611 nan 8.290 nan 0.000 0.477 7 Q N -0.756 119.056 119.800 0.021 0.000 2.379 7 Q HA 0.757 5.097 4.340 -0.000 0.000 0.278 7 Q C -0.520 175.517 176.000 0.062 0.000 1.068 7 Q CA -0.889 54.937 55.803 0.037 0.000 0.816 7 Q CB 1.985 30.744 28.738 0.035 0.000 1.387 7 Q HN 1.022 nan 8.270 nan 0.000 0.413 8 G N 0.667 109.517 108.800 0.082 0.000 2.612 8 G HA2 0.594 4.554 3.960 -0.000 0.000 0.298 8 G HA3 0.594 4.554 3.960 -0.000 0.000 0.298 8 G C -2.321 172.686 174.900 0.178 0.000 1.336 8 G CA -0.877 44.293 45.100 0.117 0.000 0.953 8 G HN 0.626 nan 8.290 nan 0.000 0.482 9 Y N 0.900 121.228 120.300 0.048 0.000 2.457 9 Y HA 0.642 5.192 4.550 0.000 0.000 0.343 9 Y C -1.672 174.265 175.900 0.063 0.000 0.994 9 Y CA -0.833 57.295 58.100 0.048 0.000 1.031 9 Y CB 2.715 41.197 38.460 0.036 0.000 1.246 9 Y HN 0.628 nan 8.280 nan 0.000 0.449 10 D N 3.215 123.246 120.400 -0.614 0.000 2.602 10 D HA 0.615 5.255 4.640 -0.000 0.000 0.236 10 D C -2.004 173.902 176.300 -0.656 0.000 1.209 10 D CA -0.268 53.429 54.000 -0.504 0.000 0.831 10 D CB 2.722 43.488 40.800 -0.056 0.000 1.478 10 D HN 0.527 nan 8.370 nan 0.000 0.438 11 V N 2.729 122.370 119.914 -0.456 0.000 2.932 11 V HA 0.530 4.650 4.120 -0.000 0.000 0.307 11 V C -1.741 174.154 176.094 -0.332 0.000 1.147 11 V CA -0.337 61.804 62.300 -0.265 0.000 0.951 11 V CB 2.095 33.829 31.823 -0.148 0.000 1.031 11 V HN 0.705 nan 8.190 nan 0.000 0.426 12 H N 3.465 122.517 119.070 -0.030 0.000 2.895 12 H HA 0.454 5.010 4.556 0.000 0.000 0.373 12 H C -0.929 174.399 175.328 0.001 0.000 1.174 12 H CA -0.638 55.404 56.048 -0.011 0.000 1.144 12 H CB 2.368 32.125 29.762 -0.010 0.000 1.793 12 H HN 0.662 nan 8.280 nan 0.000 0.551 13 Q N 1.444 121.315 119.800 0.118 0.000 2.373 13 Q HA 0.245 4.585 4.340 -0.000 0.000 0.255 13 Q C -0.209 175.849 176.000 0.097 0.000 0.980 13 Q CA -0.259 55.592 55.803 0.079 0.000 0.882 13 Q CB 1.250 30.015 28.738 0.046 0.000 1.249 13 Q HN 0.276 nan 8.270 nan 0.000 0.438 14 L N 3.137 124.416 121.223 0.093 0.000 2.276 14 L HA 0.412 4.752 4.340 -0.000 0.000 0.286 14 L C -0.276 176.640 176.870 0.076 0.000 1.061 14 L CA -0.630 54.271 54.840 0.101 0.000 0.807 14 L CB 0.944 43.091 42.059 0.146 0.000 1.177 14 L HN 0.408 nan 8.230 nan 0.000 0.429 15 V N 2.114 122.063 119.914 0.059 0.000 3.007 15 V HA 0.717 4.837 4.120 -0.000 0.000 0.311 15 V C -2.675 173.428 176.094 0.015 0.000 1.120 15 V CA -2.214 60.106 62.300 0.033 0.000 0.980 15 V CB 1.937 33.777 31.823 0.029 0.000 1.033 15 V HN 0.471 nan 8.190 nan 0.000 0.429 16 P HA 0.390 nan 4.420 nan 0.000 0.274 16 P C 0.728 178.021 177.300 -0.011 0.000 1.237 16 P CA 1.346 64.434 63.100 -0.019 0.000 0.793 16 P CB 1.216 32.902 31.700 -0.024 0.000 0.977 17 G N -0.940 107.849 108.800 -0.017 0.000 2.137 17 G HA2 -0.076 3.883 3.960 -0.000 0.000 0.237 17 G HA3 -0.076 3.883 3.960 -0.000 0.000 0.237 17 G C 0.273 175.168 174.900 -0.007 0.000 1.002 17 G CA 0.194 45.286 45.100 -0.012 0.000 0.702 17 G HN 0.941 nan 8.290 nan 0.000 0.515 18 R N 0.055 120.552 120.500 -0.005 0.000 2.621 18 R HA 0.897 5.237 4.340 -0.000 0.000 0.284 18 R C -2.806 173.494 176.300 0.000 0.000 0.998 18 R CA -0.994 55.103 56.100 -0.004 0.000 0.895 18 R CB 1.123 31.422 30.300 -0.002 0.000 1.195 18 R HN 0.276 nan 8.270 nan 0.000 0.450 19 P HA 0.231 nan 4.420 nan 0.000 0.271 19 P C -0.743 176.552 177.300 -0.008 0.000 1.218 19 P CA -0.500 62.596 63.100 -0.007 0.000 0.780 19 P CB 1.044 32.732 31.700 -0.020 0.000 0.901 20 L N 4.226 125.452 121.223 0.005 0.000 2.261 20 L HA 0.380 4.719 4.340 -0.000 0.000 0.289 20 L C -0.482 176.343 176.870 -0.074 0.000 1.059 20 L CA -0.105 54.725 54.840 -0.016 0.000 0.816 20 L CB -0.508 41.565 42.059 0.023 0.000 1.191 20 L HN 0.221 nan 8.230 nan 0.000 0.431 21 I N 6.919 127.433 120.570 -0.094 0.000 2.410 21 I HA 0.426 4.595 4.170 -0.000 0.000 0.286 21 I C -0.732 175.306 176.117 -0.131 0.000 1.009 21 I CA -0.301 60.932 61.300 -0.112 0.000 1.111 21 I CB 1.393 39.333 38.000 -0.101 0.000 1.262 21 I HN 0.481 nan 8.210 nan 0.000 0.443 22 I N 4.897 125.391 120.570 -0.127 0.000 2.499 22 I HA 0.400 4.570 4.170 -0.000 0.000 0.288 22 I C 0.846 176.908 176.117 -0.092 0.000 1.048 22 I CA -0.596 60.633 61.300 -0.117 0.000 1.062 22 I CB 2.029 39.964 38.000 -0.109 0.000 1.238 22 I HN 0.813 nan 8.210 nan 0.000 0.426 23 G N 4.068 112.817 108.800 -0.085 0.000 2.283 23 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.280 23 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.280 23 G C 1.026 175.894 174.900 -0.053 0.000 1.029 23 G CA 0.693 45.758 45.100 -0.059 0.000 0.840 23 G HN 1.631 nan 8.290 nan 0.000 0.505 24 G N -3.192 105.567 108.800 -0.068 0.000 2.184 24 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.264 24 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.264 24 G C 0.449 175.317 174.900 -0.054 0.000 0.975 24 G CA 0.659 45.725 45.100 -0.056 0.000 0.642 24 G HN 1.697 nan 8.290 nan 0.000 0.536 25 V N 1.821 121.696 119.914 -0.065 0.000 2.407 25 V HA 0.514 4.634 4.120 -0.000 0.000 0.278 25 V C 0.785 176.807 176.094 -0.120 0.000 1.037 25 V CA -0.020 62.235 62.300 -0.075 0.000 0.900 25 V CB 1.521 33.308 31.823 -0.059 0.000 0.983 25 V HN 0.254 nan 8.190 nan 0.000 0.459 26 T N 7.125 121.619 114.554 -0.100 0.000 2.761 26 T HA 0.498 4.848 4.350 -0.000 0.000 0.296 26 T C -0.063 174.537 174.700 -0.167 0.000 0.934 26 T CA 0.265 62.301 62.100 -0.106 0.000 1.091 26 T CB -0.061 68.772 68.868 -0.058 0.000 0.896 26 T HN 0.389 nan 8.240 nan 0.000 0.515 27 I N 5.969 126.417 120.570 -0.203 0.000 2.378 27 I HA 0.314 4.483 4.170 -0.000 0.000 0.291 27 I C -2.212 173.858 176.117 -0.079 0.000 0.992 27 I CA -2.814 58.307 61.300 -0.298 0.000 1.154 27 I CB 1.897 39.630 38.000 -0.444 0.000 1.315 27 I HN 0.313 nan 8.210 nan 0.000 0.448 28 P HA 0.109 nan 4.420 nan 0.000 0.263 28 P C -1.353 176.056 177.300 0.182 0.000 1.195 28 P CA 0.430 63.572 63.100 0.071 0.000 0.762 28 P CB 0.162 31.909 31.700 0.077 0.000 0.799 29 Y N 0.510 120.797 120.300 -0.021 0.000 2.638 29 Y HA 0.319 4.868 4.550 -0.000 0.000 0.334 29 Y C 1.103 176.995 175.900 -0.012 0.000 1.182 29 Y CA -0.387 57.704 58.100 -0.014 0.000 1.102 29 Y CB 0.437 38.884 38.460 -0.023 0.000 1.343 29 Y HN 0.279 nan 8.280 nan 0.000 0.463 30 E N 2.852 122.683 120.200 -0.615 0.000 2.347 30 E HA 0.136 4.486 4.350 -0.000 0.000 0.196 30 E C 0.255 176.680 176.600 -0.291 0.000 1.008 30 E CA 1.278 57.431 56.400 -0.412 0.000 0.852 30 E CB 0.070 29.500 29.700 -0.449 0.000 0.783 30 E HN 0.530 nan 8.360 nan 0.000 0.505 31 R N -2.720 117.608 120.500 -0.287 0.000 2.888 31 R HA 0.686 5.026 4.340 -0.000 0.000 0.264 31 R C -0.064 176.321 176.300 0.142 0.000 1.045 31 R CA -0.315 55.768 56.100 -0.027 0.000 0.962 31 R CB 2.422 32.727 30.300 0.009 0.000 1.210 31 R HN 0.264 nan 8.270 nan 0.000 0.479 32 G N 0.294 109.148 108.800 0.091 0.000 2.766 32 G HA2 0.544 4.504 3.960 -0.000 0.000 0.288 32 G HA3 0.544 4.504 3.960 -0.000 0.000 0.288 32 G C -1.387 173.539 174.900 0.042 0.000 1.408 32 G CA -0.862 44.279 45.100 0.069 0.000 0.852 32 G HN 0.258 nan 8.290 nan 0.000 0.487 33 L N 0.306 121.526 121.223 -0.004 0.000 2.326 33 L HA 0.439 4.779 4.340 -0.000 0.000 0.278 33 L C -0.218 176.629 176.870 -0.038 0.000 1.092 33 L CA -0.735 54.093 54.840 -0.019 0.000 0.810 33 L CB 1.481 43.487 42.059 -0.088 0.000 1.153 33 L HN 0.356 nan 8.230 nan 0.000 0.439 34 L N 2.740 123.981 121.223 0.030 0.000 2.276 34 L HA 0.832 5.172 4.340 -0.000 0.000 0.286 34 L C 0.093 177.021 176.870 0.096 0.000 1.061 34 L CA 0.503 55.373 54.840 0.051 0.000 0.807 34 L CB 0.998 43.103 42.059 0.076 0.000 1.177 34 L HN 0.628 nan 8.230 nan 0.000 0.429 35 G N 1.167 109.993 108.800 0.044 0.000 2.523 35 G HA2 0.413 4.373 3.960 -0.000 0.000 0.291 35 G HA3 0.413 4.373 3.960 -0.000 0.000 0.291 35 G C 0.092 175.031 174.900 0.065 0.000 1.450 35 G CA 0.152 45.309 45.100 0.096 0.000 0.790 35 G HN 0.979 nan 8.290 nan 0.000 0.496 36 H N -0.832 118.293 119.070 0.092 0.000 2.293 36 H HA 0.172 4.728 4.556 -0.000 0.000 0.300 36 H C 2.504 177.863 175.328 0.052 0.000 1.082 36 H CA 3.084 59.172 56.048 0.067 0.000 1.308 36 H CB -0.688 29.118 29.762 0.074 0.000 1.375 36 H HN 1.148 nan 8.280 nan 0.000 0.495 37 S N 0.855 116.595 115.700 0.067 0.000 2.502 37 S HA 0.072 4.542 4.470 -0.000 0.000 0.251 37 S C 1.185 175.787 174.600 0.004 0.000 1.254 37 S CA 0.349 58.580 58.200 0.052 0.000 0.989 37 S CB 0.213 63.481 63.200 0.114 0.000 1.015 37 S HN 0.748 nan 8.310 nan 0.000 0.529 38 D N -0.556 119.831 120.400 -0.021 0.000 2.363 38 D HA 0.207 4.847 4.640 -0.000 0.000 0.226 38 D C 1.004 177.200 176.300 -0.172 0.000 1.020 38 D CA 0.691 54.645 54.000 -0.077 0.000 0.892 38 D CB -0.879 39.878 40.800 -0.072 0.000 0.900 38 D HN 1.211 nan 8.370 nan 0.000 0.531 39 A N 0.286 122.969 122.820 -0.229 0.000 2.872 39 A HA -0.235 4.085 4.320 -0.000 0.000 0.273 39 A C 0.377 177.563 177.584 -0.663 0.000 1.442 39 A CA 0.707 52.401 52.037 -0.573 0.000 0.801 39 A CB -2.438 16.219 19.000 -0.572 0.000 1.031 39 A HN 0.407 nan 8.150 nan 0.000 0.582 40 D N 0.254 120.279 120.400 -0.625 0.000 2.398 40 D HA 0.245 4.885 4.640 -0.000 0.000 0.250 40 D C 1.278 177.217 176.300 -0.601 0.000 1.287 40 D CA 0.928 54.632 54.000 -0.493 0.000 0.992 40 D CB 0.779 41.385 40.800 -0.324 0.000 1.071 40 D HN 0.492 nan 8.370 nan 0.000 0.514 41 V N 5.393 125.113 119.914 -0.324 0.000 2.407 41 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 41 V C 2.138 178.185 176.094 -0.078 0.000 1.055 41 V CA 1.461 63.702 62.300 -0.097 0.000 1.049 41 V CB -0.254 31.595 31.823 0.044 0.000 0.662 41 V HN 0.545 nan 8.190 nan 0.000 0.455 42 L N -0.265 120.899 121.223 -0.099 0.000 2.027 42 L HA -0.070 4.270 4.340 -0.000 0.000 0.206 42 L C 2.182 179.031 176.870 -0.035 0.000 1.074 42 L CA 2.093 56.899 54.840 -0.056 0.000 0.745 42 L CB -0.599 41.425 42.059 -0.057 0.000 0.898 42 L HN 0.293 nan 8.230 nan 0.000 0.433 43 L N -1.301 119.881 121.223 -0.068 0.000 2.093 43 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 43 L C 2.533 179.466 176.870 0.106 0.000 1.085 43 L CA 1.396 56.229 54.840 -0.011 0.000 0.755 43 L CB -0.926 41.112 42.059 -0.034 0.000 0.904 43 L HN 0.451 nan 8.230 nan 0.000 0.435 44 H N -0.344 118.735 119.070 0.016 0.000 2.321 44 H HA -0.143 4.413 4.556 -0.000 0.000 0.300 44 H C 2.378 177.733 175.328 0.045 0.000 1.087 44 H CA 0.792 56.874 56.048 0.056 0.000 1.319 44 H CB 0.122 29.945 29.762 0.102 0.000 1.379 44 H HN 0.395 nan 8.280 nan 0.000 0.501 45 A N 1.110 124.018 122.820 0.146 0.000 1.902 45 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 45 A C 2.395 180.014 177.584 0.059 0.000 1.181 45 A CA 1.342 53.428 52.037 0.081 0.000 0.623 45 A CB -0.658 18.361 19.000 0.032 0.000 0.818 45 A HN 0.302 nan 8.150 nan 0.000 0.443 46 I N -0.570 120.021 120.570 0.034 0.000 2.252 46 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 46 I C 2.596 178.690 176.117 -0.039 0.000 1.102 46 I CA 1.663 62.961 61.300 -0.003 0.000 1.385 46 I CB -0.674 37.316 38.000 -0.016 0.000 1.064 46 I HN 0.250 nan 8.210 nan 0.000 0.414 47 T N 0.004 114.543 114.554 -0.025 0.000 2.665 47 T HA -0.238 4.112 4.350 -0.000 0.000 0.268 47 T C 1.593 176.231 174.700 -0.103 0.000 1.035 47 T CA 1.871 63.900 62.100 -0.119 0.000 1.151 47 T CB -0.334 68.547 68.868 0.021 0.000 0.862 47 T HN 0.285 nan 8.240 nan 0.000 0.438 48 D N 0.747 121.194 120.400 0.078 0.000 2.144 48 D HA 0.027 4.667 4.640 -0.000 0.000 0.199 48 D C 2.274 178.624 176.300 0.083 0.000 0.984 48 D CA 1.092 55.183 54.000 0.152 0.000 0.834 48 D CB -0.414 40.475 40.800 0.148 0.000 0.955 48 D HN 0.374 nan 8.370 nan 0.000 0.465 49 A N 0.132 122.970 122.820 0.031 0.000 1.902 49 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 49 A C 2.370 179.930 177.584 -0.040 0.000 1.181 49 A CA 0.949 52.990 52.037 0.007 0.000 0.623 49 A CB -0.691 18.311 19.000 0.003 0.000 0.818 49 A HN 0.260 nan 8.150 nan 0.000 0.443 50 L N -2.064 119.094 121.223 -0.108 0.000 2.027 50 L HA -0.136 4.204 4.340 -0.000 0.000 0.206 50 L C 2.471 179.236 176.870 -0.175 0.000 1.074 50 L CA 1.179 55.909 54.840 -0.183 0.000 0.745 50 L CB -0.615 41.279 42.059 -0.275 0.000 0.898 50 L HN 0.337 nan 8.230 nan 0.000 0.433 51 F N 0.462 120.347 119.950 -0.108 0.000 2.126 51 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 51 F C 2.493 178.231 175.800 -0.103 0.000 1.096 51 F CA 1.288 59.210 58.000 -0.130 0.000 1.255 51 F CB -1.484 37.434 39.000 -0.137 0.000 0.997 51 F HN 0.024 nan 8.300 nan 0.000 0.479 52 G N -0.652 108.214 108.800 0.110 0.000 2.418 52 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.217 52 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.217 52 G C 1.912 176.789 174.900 -0.039 0.000 1.158 52 G CA 0.865 45.987 45.100 0.037 0.000 0.771 52 G HN 0.467 nan 8.290 nan 0.000 0.545 53 A N 0.913 123.681 122.820 -0.086 0.000 1.972 53 A HA 0.348 4.668 4.320 -0.000 0.000 0.219 53 A C 2.569 179.924 177.584 -0.382 0.000 1.169 53 A CA 2.012 53.949 52.037 -0.167 0.000 0.635 53 A CB -0.465 18.448 19.000 -0.146 0.000 0.810 53 A HN 0.813 nan 8.150 nan 0.000 0.446 54 A N -1.664 120.889 122.820 -0.445 0.000 2.251 54 A HA 0.507 4.827 4.320 -0.000 0.000 0.209 54 A C 1.361 178.792 177.584 -0.255 0.000 1.187 54 A CA 1.046 52.638 52.037 -0.742 0.000 0.823 54 A CB -0.964 17.746 19.000 -0.483 0.000 0.846 54 A HN 1.998 nan 8.150 nan 0.000 0.486 55 A N -1.182 121.570 122.820 -0.113 0.000 2.745 55 A HA -0.157 4.163 4.320 -0.000 0.000 0.296 55 A C 0.645 178.255 177.584 0.043 0.000 1.500 55 A CA 1.194 53.226 52.037 -0.007 0.000 0.766 55 A CB -2.299 16.712 19.000 0.018 0.000 1.030 55 A HN 0.671 nan 8.150 nan 0.000 0.489 56 L N -1.271 120.000 121.223 0.079 0.000 2.769 56 L HA 0.481 4.821 4.340 -0.000 0.000 0.240 56 L C 1.633 178.534 176.870 0.051 0.000 1.163 56 L CA 0.464 55.379 54.840 0.125 0.000 0.962 56 L CB -0.292 41.926 42.059 0.265 0.000 1.258 56 L HN 1.450 nan 8.230 nan 0.000 0.513 57 G N 1.532 110.333 108.800 0.002 0.000 2.662 57 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.236 57 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.236 57 G C -0.941 173.926 174.900 -0.054 0.000 1.212 57 G CA 0.053 45.111 45.100 -0.070 0.000 0.968 57 G HN 0.443 nan 8.290 nan 0.000 0.576 58 D N -1.645 118.670 120.400 -0.141 0.000 2.677 58 D HA 0.581 5.221 4.640 -0.000 0.000 0.298 58 D C 1.192 177.387 176.300 -0.175 0.000 1.250 58 D CA -0.127 53.836 54.000 -0.061 0.000 0.888 58 D CB 0.501 41.300 40.800 -0.001 0.000 1.397 58 D HN 0.900 nan 8.370 nan 0.000 0.461 59 I N 0.053 120.636 120.570 0.022 0.000 2.286 59 I HA -0.067 4.103 4.170 -0.000 0.000 0.248 59 I C 1.868 177.937 176.117 -0.081 0.000 1.115 59 I CA 1.875 63.203 61.300 0.046 0.000 1.392 59 I CB -0.280 37.841 38.000 0.203 0.000 1.065 59 I HN 0.621 nan 8.210 nan 0.000 0.418 60 G N 0.569 109.330 108.800 -0.064 0.000 2.443 60 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 60 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 60 G C 1.744 176.565 174.900 -0.131 0.000 1.131 60 G CA 0.620 45.682 45.100 -0.063 0.000 0.775 60 G HN 0.440 nan 8.290 nan 0.000 0.547 61 R N -0.753 119.613 120.500 -0.224 0.000 2.115 61 R HA 0.005 4.345 4.340 -0.000 0.000 0.226 61 R C 1.984 177.983 176.300 -0.502 0.000 1.100 61 R CA 1.104 57.005 56.100 -0.332 0.000 0.980 61 R CB -0.387 29.686 30.300 -0.378 0.000 0.875 61 R HN 0.416 nan 8.270 nan 0.000 0.445 62 H N -1.375 117.320 119.070 -0.625 0.000 2.451 62 H HA 0.132 4.688 4.556 -0.000 0.000 0.294 62 H C -0.011 174.923 175.328 -0.657 0.000 1.028 62 H CA 0.689 56.222 56.048 -0.858 0.000 1.349 62 H CB 0.355 29.147 29.762 -1.617 0.000 1.444 62 H HN 0.038 nan 8.280 nan 0.000 0.538 71 K N 1.295 121.769 120.400 0.123 0.000 2.032 71 K HA -0.087 4.233 4.320 -0.000 0.000 0.218 71 K C 1.905 178.547 176.600 0.070 0.000 1.054 71 K CA 2.033 58.373 56.287 0.090 0.000 0.941 71 K CB -1.662 30.867 32.500 0.048 0.000 0.720 71 K HN 0.424 nan 8.250 nan 0.000 0.449 72 G N -0.385 108.444 108.800 0.048 0.000 3.523 72 G HA2 0.488 4.448 3.960 -0.000 0.000 0.270 72 G HA3 0.488 4.448 3.960 -0.000 0.000 0.270 72 G C 0.395 175.313 174.900 0.031 0.000 1.134 72 G CA 0.427 45.547 45.100 0.033 0.000 0.825 72 G HN 0.868 nan 8.290 nan 0.000 0.534 73 A N 1.264 124.114 122.820 0.049 0.000 2.425 73 A HA 0.497 4.817 4.320 -0.000 0.000 0.249 73 A C 0.434 178.019 177.584 0.001 0.000 1.084 73 A CA -0.332 51.724 52.037 0.032 0.000 0.781 73 A CB 0.407 19.446 19.000 0.065 0.000 1.019 73 A HN 0.429 nan 8.150 nan 0.000 0.490 74 D N 1.203 121.597 120.400 -0.010 0.000 2.387 74 D HA 0.232 4.872 4.640 -0.000 0.000 0.251 74 D C 0.768 177.049 176.300 -0.031 0.000 1.141 74 D CA -0.006 53.983 54.000 -0.019 0.000 0.987 74 D CB 0.574 41.360 40.800 -0.023 0.000 1.116 74 D HN 0.167 nan 8.370 nan 0.000 0.491 75 S N -0.582 115.106 115.700 -0.020 0.000 2.474 75 S HA -0.060 4.410 4.470 -0.000 0.000 0.235 75 S C 1.717 176.301 174.600 -0.027 0.000 0.997 75 S CA 0.423 58.626 58.200 0.006 0.000 0.949 75 S CB -0.187 63.010 63.200 -0.004 0.000 0.766 75 S HN 0.417 nan 8.310 nan 0.000 0.517 76 R N 1.109 121.586 120.500 -0.039 0.000 2.093 76 R HA 0.122 4.462 4.340 -0.000 0.000 0.224 76 R C 2.585 178.860 176.300 -0.042 0.000 1.101 76 R CA 1.032 57.110 56.100 -0.036 0.000 0.979 76 R CB -0.397 29.886 30.300 -0.030 0.000 0.877 76 R HN 0.382 nan 8.270 nan 0.000 0.441 77 A N 1.417 124.209 122.820 -0.046 0.000 1.933 77 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 77 A C 2.148 179.664 177.584 -0.113 0.000 1.175 77 A CA 1.122 53.134 52.037 -0.042 0.000 0.628 77 A CB -0.490 18.503 19.000 -0.013 0.000 0.814 77 A HN 0.158 nan 8.150 nan 0.000 0.444 78 L N -1.156 119.928 121.223 -0.231 0.000 2.093 78 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 78 L C 2.554 179.312 176.870 -0.186 0.000 1.085 78 L CA 1.077 55.619 54.840 -0.497 0.000 0.755 78 L CB -0.577 41.125 42.059 -0.595 0.000 0.904 78 L HN 0.459 nan 8.230 nan 0.000 0.435 79 L N 0.181 121.354 121.223 -0.083 0.000 2.046 79 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 79 L C 2.712 179.552 176.870 -0.049 0.000 1.077 79 L CA 1.693 56.501 54.840 -0.053 0.000 0.747 79 L CB -0.481 41.555 42.059 -0.038 0.000 0.896 79 L HN 0.070 nan 8.230 nan 0.000 0.432 80 R N -0.659 119.823 120.500 -0.030 0.000 2.081 80 R HA -0.197 4.143 4.340 -0.000 0.000 0.235 80 R C 2.219 178.539 176.300 0.034 0.000 1.131 80 R CA 1.413 57.512 56.100 -0.001 0.000 0.960 80 R CB -0.338 29.968 30.300 0.010 0.000 0.856 80 R HN 0.375 nan 8.270 nan 0.000 0.436 81 E N 0.593 120.830 120.200 0.062 0.000 2.072 81 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 81 E C 1.914 178.637 176.600 0.206 0.000 0.985 81 E CA 1.218 57.727 56.400 0.181 0.000 0.801 81 E CB -0.460 29.380 29.700 0.233 0.000 0.750 81 E HN 0.320 nan 8.360 nan 0.000 0.452 82 C N 0.306 119.687 119.300 0.136 0.000 2.393 82 C HA -0.109 4.351 4.460 -0.000 0.000 0.276 82 C C 2.787 177.665 174.990 -0.188 0.000 1.215 82 C CA 1.815 60.705 59.018 -0.213 0.000 1.743 82 C CB -1.430 25.972 27.740 -0.563 0.000 2.044 82 C HN 0.555 nan 8.230 nan 0.000 0.464 83 A N -0.420 122.336 122.820 -0.108 0.000 1.940 83 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 83 A C 2.464 180.055 177.584 0.011 0.000 1.176 83 A CA 2.488 54.492 52.037 -0.055 0.000 0.631 83 A CB -1.344 17.638 19.000 -0.031 0.000 0.814 83 A HN 0.740 nan 8.150 nan 0.000 0.446 84 S N -0.651 115.078 115.700 0.049 0.000 2.356 84 S HA -0.193 4.277 4.470 -0.000 0.000 0.223 84 S C 2.185 176.849 174.600 0.108 0.000 1.032 84 S CA 1.554 59.805 58.200 0.085 0.000 1.005 84 S CB -0.312 62.958 63.200 0.116 0.000 0.867 84 S HN 0.637 nan 8.310 nan 0.000 0.449 85 R N 0.042 120.622 120.500 0.133 0.000 2.092 85 R HA 0.019 4.359 4.340 -0.000 0.000 0.231 85 R C 2.268 178.668 176.300 0.167 0.000 1.119 85 R CA 1.322 57.527 56.100 0.175 0.000 0.970 85 R CB -0.510 29.939 30.300 0.247 0.000 0.864 85 R HN 0.316 nan 8.270 nan 0.000 0.440 86 V N 1.065 121.043 119.914 0.107 0.000 2.343 86 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 86 V C 2.431 178.648 176.094 0.205 0.000 1.051 86 V CA 2.045 64.427 62.300 0.136 0.000 1.036 86 V CB -0.671 31.164 31.823 0.020 0.000 0.654 86 V HN 0.407 nan 8.190 nan 0.000 0.451 87 A N -0.639 122.257 122.820 0.126 0.000 1.902 87 A HA -0.298 4.021 4.320 -0.000 0.000 0.217 87 A C 2.179 179.815 177.584 0.087 0.000 1.181 87 A CA 2.073 54.170 52.037 0.100 0.000 0.623 87 A CB -0.558 18.481 19.000 0.065 0.000 0.818 87 A HN 0.548 nan 8.150 nan 0.000 0.443 88 Q N -0.285 119.575 119.800 0.101 0.000 2.181 88 Q HA -0.057 4.283 4.340 -0.000 0.000 0.205 88 Q C 1.824 177.873 176.000 0.083 0.000 0.980 88 Q CA 1.823 57.678 55.803 0.087 0.000 0.862 88 Q CB -0.448 28.355 28.738 0.108 0.000 0.905 88 Q HN 0.596 nan 8.270 nan 0.000 0.429 89 A N -1.219 121.687 122.820 0.144 0.000 2.206 89 A HA 0.357 4.677 4.320 -0.000 0.000 0.211 89 A C 1.407 178.954 177.584 -0.061 0.000 1.158 89 A CA 0.794 52.922 52.037 0.151 0.000 0.761 89 A CB -0.416 18.803 19.000 0.365 0.000 0.801 89 A HN 0.630 nan 8.150 nan 0.000 0.473 90 G N -2.334 106.404 108.800 -0.103 0.000 2.138 90 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.193 90 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.193 90 G C -0.174 174.462 174.900 -0.441 0.000 0.998 90 G CA -0.085 44.840 45.100 -0.292 0.000 0.668 90 G HN 0.298 nan 8.290 nan 0.000 0.516 91 F N 0.983 120.931 119.950 -0.003 0.000 2.458 91 F HA 0.787 5.314 4.527 -0.000 0.000 0.330 91 F C 0.592 176.383 175.800 -0.014 0.000 1.082 91 F CA -0.355 57.637 58.000 -0.013 0.000 0.995 91 F CB 2.070 41.069 39.000 -0.002 0.000 1.170 91 F HN 0.298 nan 8.300 nan 0.000 0.478 92 A N 3.369 126.291 122.820 0.170 0.000 2.337 92 A HA 0.764 5.084 4.320 -0.000 0.000 0.329 92 A C -0.606 177.041 177.584 0.106 0.000 1.146 92 A CA -0.693 51.403 52.037 0.098 0.000 0.800 92 A CB 0.478 19.504 19.000 0.045 0.000 1.220 92 A HN 0.727 nan 8.150 nan 0.000 0.472 93 I N 2.746 123.360 120.570 0.073 0.000 2.441 93 I HA 0.221 4.391 4.170 -0.000 0.000 0.287 93 I C 1.141 177.299 176.117 0.068 0.000 1.049 93 I CA -0.536 60.799 61.300 0.058 0.000 1.381 93 I CB 0.945 38.960 38.000 0.024 0.000 1.409 93 I HN 0.747 nan 8.210 nan 0.000 0.523 94 R N 4.158 124.712 120.500 0.090 0.000 2.103 94 R HA 0.201 4.541 4.340 -0.000 0.000 0.212 94 R C 0.195 176.533 176.300 0.064 0.000 1.107 94 R CA 0.610 56.772 56.100 0.104 0.000 1.025 94 R CB -0.192 30.221 30.300 0.188 0.000 0.929 94 R HN 0.853 nan 8.270 nan 0.000 0.456 95 N N -0.600 118.128 118.700 0.047 0.000 2.961 95 N HA 0.128 4.868 4.740 -0.000 0.000 0.245 95 N C -1.123 174.394 175.510 0.012 0.000 1.404 95 N CA -0.543 52.521 53.050 0.024 0.000 0.880 95 N CB 2.153 40.650 38.487 0.017 0.000 1.461 95 N HN -0.147 nan 8.380 nan 0.000 0.510 96 V N -1.756 118.160 119.914 0.004 0.000 2.709 96 V HA 0.749 4.869 4.120 -0.000 0.000 0.308 96 V C -1.259 174.834 176.094 -0.002 0.000 1.062 96 V CA -0.573 61.726 62.300 -0.003 0.000 0.901 96 V CB 1.517 33.334 31.823 -0.010 0.000 1.003 96 V HN 0.883 nan 8.190 nan 0.000 0.425 97 D N 2.423 122.822 120.400 -0.001 0.000 2.490 97 D HA 0.874 5.514 4.640 -0.000 0.000 0.232 97 D C -0.577 175.724 176.300 0.002 0.000 1.053 97 D CA 0.406 54.406 54.000 -0.001 0.000 0.914 97 D CB 2.636 43.436 40.800 -0.001 0.000 1.431 97 D HN 1.282 nan 8.370 nan 0.000 0.483 98 S N 0.037 115.738 115.700 0.002 0.000 2.588 98 S HA 0.748 5.218 4.470 -0.000 0.000 0.269 98 S C -1.350 173.252 174.600 0.004 0.000 1.157 98 S CA -0.825 57.378 58.200 0.005 0.000 0.824 98 S CB 1.654 64.854 63.200 0.000 0.000 1.126 98 S HN 0.302 nan 8.310 nan 0.000 0.464 99 T N 1.517 116.075 114.554 0.007 0.000 2.921 99 T HA 0.567 4.917 4.350 -0.000 0.000 0.297 99 T C -0.773 173.926 174.700 -0.002 0.000 1.013 99 T CA -0.444 61.658 62.100 0.003 0.000 0.990 99 T CB 0.809 69.683 68.868 0.010 0.000 1.023 99 T HN 0.633 nan 8.240 nan 0.000 0.447 100 I N 3.328 123.892 120.570 -0.010 0.000 2.336 100 I HA 0.458 4.628 4.170 -0.000 0.000 0.292 100 I C -0.302 175.805 176.117 -0.016 0.000 0.991 100 I CA -0.714 60.574 61.300 -0.019 0.000 1.227 100 I CB 1.184 39.167 38.000 -0.028 0.000 1.366 100 I HN 0.478 nan 8.210 nan 0.000 0.466 101 I N 6.362 126.924 120.570 -0.015 0.000 2.328 101 I HA 0.632 4.802 4.170 -0.000 0.000 0.287 101 I C -0.019 176.085 176.117 -0.021 0.000 1.012 101 I CA -0.207 61.085 61.300 -0.015 0.000 1.195 101 I CB 1.105 39.101 38.000 -0.006 0.000 1.350 101 I HN 0.639 nan 8.210 nan 0.000 0.464 102 A N 4.597 127.398 122.820 -0.031 0.000 2.459 102 A HA 0.450 4.770 4.320 -0.000 0.000 0.296 102 A C 0.133 177.691 177.584 -0.043 0.000 1.039 102 A CA -0.490 51.521 52.037 -0.043 0.000 0.698 102 A CB 1.946 20.901 19.000 -0.076 0.000 1.261 102 A HN 0.583 nan 8.150 nan 0.000 0.405 103 Q N 1.190 120.972 119.800 -0.030 0.000 2.079 103 Q HA 0.292 4.631 4.340 -0.000 0.000 0.200 103 Q C 0.562 176.546 176.000 -0.028 0.000 0.974 103 Q CA 2.276 58.068 55.803 -0.018 0.000 0.840 103 Q CB 0.064 28.804 28.738 0.004 0.000 0.898 103 Q HN 1.374 nan 8.270 nan 0.000 0.430 104 A N -0.548 122.233 122.820 -0.064 0.000 2.609 104 A HA 0.660 4.980 4.320 -0.000 0.000 0.291 104 A C -2.698 174.644 177.584 -0.403 0.000 1.096 104 A CA -1.268 50.695 52.037 -0.123 0.000 0.684 104 A CB 0.911 19.919 19.000 0.014 0.000 1.282 104 A HN 0.109 nan 8.150 nan 0.000 0.412 105 P HA 0.224 nan 4.420 nan 0.000 0.279 105 P C -0.797 176.434 177.300 -0.116 0.000 1.282 105 P CA -0.425 62.513 63.100 -0.270 0.000 0.788 105 P CB 0.503 32.037 31.700 -0.276 0.000 1.139 106 K N 0.901 121.286 120.400 -0.025 0.000 2.436 106 K HA 0.068 4.388 4.320 -0.000 0.000 0.282 106 K C 1.021 177.653 176.600 0.053 0.000 1.044 106 K CA 0.297 56.585 56.287 0.003 0.000 1.028 106 K CB -0.089 32.416 32.500 0.008 0.000 0.919 106 K HN 0.416 nan 8.250 nan 0.000 0.474 107 L N 2.599 123.845 121.223 0.039 0.000 2.513 107 L HA 0.020 4.360 4.340 -0.000 0.000 0.222 107 L C 2.191 179.093 176.870 0.054 0.000 1.096 107 L CA 0.286 55.186 54.840 0.101 0.000 0.857 107 L CB -0.195 41.883 42.059 0.031 0.000 1.026 107 L HN 0.681 nan 8.230 nan 0.000 0.469 108 A N 1.723 124.535 122.820 -0.014 0.000 1.915 108 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 108 A C -0.082 177.434 177.584 -0.113 0.000 1.198 108 A CA 2.169 54.175 52.037 -0.051 0.000 0.647 108 A CB -1.919 17.051 19.000 -0.050 0.000 0.825 108 A HN 0.310 nan 8.150 nan 0.000 0.456 109 P HA -0.071 nan 4.420 nan 0.000 0.226 109 P C 0.698 177.756 177.300 -0.405 0.000 1.153 109 P CA 1.125 64.001 63.100 -0.374 0.000 0.777 109 P CB -0.100 31.260 31.700 -0.566 0.000 0.794 110 H N -2.055 117.001 119.070 -0.023 0.000 2.740 110 H HA 0.267 4.823 4.556 -0.000 0.000 0.265 110 H C 1.939 177.252 175.328 -0.025 0.000 0.978 110 H CA 0.065 56.099 56.048 -0.024 0.000 1.198 110 H CB 0.032 29.775 29.762 -0.031 0.000 1.467 110 H HN 0.162 nan 8.280 nan 0.000 0.511 111 I N 1.041 121.645 120.570 0.056 0.000 2.226 111 I HA -0.234 3.935 4.170 -0.000 0.000 0.245 111 I C 1.922 178.048 176.117 0.015 0.000 1.100 111 I CA 1.277 62.594 61.300 0.029 0.000 1.374 111 I CB 0.014 38.019 38.000 0.008 0.000 1.057 111 I HN 0.022 nan 8.210 nan 0.000 0.413 112 D N 0.907 121.310 120.400 0.004 0.000 2.178 112 D HA -0.116 4.524 4.640 -0.000 0.000 0.202 112 D C 2.232 178.537 176.300 0.008 0.000 0.974 112 D CA 1.409 55.410 54.000 0.001 0.000 0.841 112 D CB -0.053 40.742 40.800 -0.007 0.000 0.953 112 D HN 0.343 nan 8.370 nan 0.000 0.478 113 A N 0.469 123.301 122.820 0.020 0.000 1.930 113 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 113 A C 2.248 179.841 177.584 0.016 0.000 1.175 113 A CA 1.067 53.118 52.037 0.023 0.000 0.627 113 A CB -0.443 18.584 19.000 0.045 0.000 0.815 113 A HN 0.149 nan 8.150 nan 0.000 0.443 114 M N -1.317 118.294 119.600 0.018 0.000 2.086 114 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 114 M C 2.428 178.726 176.300 -0.003 0.000 1.067 114 M CA 1.838 57.140 55.300 0.002 0.000 1.116 114 M CB -0.384 32.217 32.600 0.001 0.000 1.348 114 M HN 0.435 nan 8.290 nan 0.000 0.407 115 R N 0.606 121.106 120.500 -0.000 0.000 2.083 115 R HA -0.165 4.175 4.340 -0.000 0.000 0.237 115 R C 2.196 178.494 176.300 -0.003 0.000 1.137 115 R CA 1.824 57.923 56.100 -0.003 0.000 0.951 115 R CB -0.312 29.987 30.300 -0.002 0.000 0.851 115 R HN 0.392 nan 8.270 nan 0.000 0.434 116 A N 1.335 124.154 122.820 -0.001 0.000 1.902 116 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 116 A C 1.788 179.370 177.584 -0.003 0.000 1.181 116 A CA 1.714 53.750 52.037 -0.001 0.000 0.623 116 A CB -0.605 18.395 19.000 0.001 0.000 0.818 116 A HN 0.407 nan 8.150 nan 0.000 0.443 117 N N 0.270 118.967 118.700 -0.005 0.000 2.069 117 N HA -0.132 4.608 4.740 -0.000 0.000 0.191 117 N C 1.633 177.136 175.510 -0.012 0.000 1.031 117 N CA 1.773 54.818 53.050 -0.009 0.000 0.852 117 N CB -0.544 37.934 38.487 -0.014 0.000 1.018 117 N HN 0.578 nan 8.380 nan 0.000 0.423 118 I N 1.098 121.660 120.570 -0.013 0.000 2.226 118 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 118 I C 2.331 178.441 176.117 -0.012 0.000 1.100 118 I CA 1.086 62.377 61.300 -0.015 0.000 1.374 118 I CB -0.352 37.639 38.000 -0.016 0.000 1.057 118 I HN 0.061 nan 8.210 nan 0.000 0.413 119 A N 0.787 123.603 122.820 -0.007 0.000 1.908 119 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 119 A C 2.539 180.121 177.584 -0.003 0.000 1.181 119 A CA 2.098 54.133 52.037 -0.004 0.000 0.627 119 A CB -0.919 18.080 19.000 -0.001 0.000 0.818 119 A HN 0.445 nan 8.150 nan 0.000 0.445 120 A N -0.150 122.668 122.820 -0.004 0.000 1.898 120 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 120 A C 1.748 179.330 177.584 -0.003 0.000 1.181 120 A CA 1.831 53.867 52.037 -0.002 0.000 0.620 120 A CB -0.554 18.445 19.000 -0.002 0.000 0.819 120 A HN 0.448 nan 8.150 nan 0.000 0.442 121 D N -0.132 120.263 120.400 -0.008 0.000 2.178 121 D HA -0.050 4.590 4.640 -0.000 0.000 0.202 121 D C 1.542 177.836 176.300 -0.011 0.000 0.974 121 D CA 0.869 54.863 54.000 -0.010 0.000 0.841 121 D CB -0.154 40.635 40.800 -0.017 0.000 0.953 121 D HN 0.441 nan 8.370 nan 0.000 0.478 122 L N 0.034 121.250 121.223 -0.012 0.000 2.607 122 L HA 0.063 4.402 4.340 -0.000 0.000 0.228 122 L C 0.051 176.920 176.870 -0.001 0.000 1.123 122 L CA -0.134 54.699 54.840 -0.012 0.000 0.890 122 L CB 0.054 42.103 42.059 -0.017 0.000 1.103 122 L HN -0.099 nan 8.230 nan 0.000 0.468 123 D N 1.386 121.787 120.400 0.002 0.000 2.697 123 D HA -0.213 4.426 4.640 -0.000 0.000 0.238 123 D C -0.627 175.678 176.300 0.008 0.000 1.152 123 D CA 0.774 54.777 54.000 0.006 0.000 0.666 123 D CB -0.902 39.904 40.800 0.010 0.000 1.037 123 D HN 0.168 nan 8.370 nan 0.000 0.423 124 L N 0.189 121.416 121.223 0.006 0.000 2.354 124 L HA 0.643 4.983 4.340 -0.000 0.000 0.269 124 L C -1.761 175.113 176.870 0.007 0.000 1.005 124 L CA -1.983 52.862 54.840 0.009 0.000 0.819 124 L CB 1.961 44.025 42.059 0.007 0.000 1.311 124 L HN -0.076 nan 8.230 nan 0.000 0.423 125 P HA 0.104 nan 4.420 nan 0.000 0.272 125 P C 0.824 178.127 177.300 0.006 0.000 1.223 125 P CA -0.341 62.763 63.100 0.008 0.000 0.784 125 P CB 1.075 32.781 31.700 0.010 0.000 0.923 126 L N 1.020 122.245 121.223 0.004 0.000 2.081 126 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 126 L C 1.695 178.566 176.870 0.002 0.000 1.080 126 L CA 1.940 56.781 54.840 0.002 0.000 0.754 126 L CB -0.634 41.426 42.059 0.001 0.000 0.893 126 L HN 0.500 nan 8.230 nan 0.000 0.433 127 D N -0.917 119.485 120.400 0.004 0.000 2.336 127 D HA -0.129 4.511 4.640 -0.000 0.000 0.229 127 D C 1.498 177.801 176.300 0.005 0.000 1.061 127 D CA 0.397 54.399 54.000 0.003 0.000 0.875 127 D CB -0.082 40.720 40.800 0.004 0.000 0.904 127 D HN 0.268 nan 8.370 nan 0.000 0.525 128 R N -0.356 120.148 120.500 0.007 0.000 2.472 128 R HA 0.295 4.635 4.340 -0.000 0.000 0.279 128 R C -0.560 175.743 176.300 0.006 0.000 0.953 128 R CA -0.143 55.962 56.100 0.009 0.000 1.088 128 R CB 1.519 31.829 30.300 0.016 0.000 1.197 128 R HN -0.001 nan 8.270 nan 0.000 0.536 129 V N 0.922 120.838 119.914 0.002 0.000 2.588 129 V HA 0.338 4.458 4.120 -0.000 0.000 0.304 129 V C -0.953 175.140 176.094 -0.002 0.000 1.042 129 V CA -1.035 61.265 62.300 -0.001 0.000 0.877 129 V CB 2.026 33.847 31.823 -0.003 0.000 0.996 129 V HN 0.115 nan 8.190 nan 0.000 0.425 130 N N 2.523 121.221 118.700 -0.003 0.000 2.242 130 N HA 0.787 5.527 4.740 -0.000 0.000 0.292 130 N C -1.726 173.781 175.510 -0.004 0.000 1.125 130 N CA -0.339 52.709 53.050 -0.004 0.000 0.783 130 N CB 2.404 40.889 38.487 -0.003 0.000 1.558 130 N HN 0.382 nan 8.380 nan 0.000 0.472 131 V N 2.418 122.329 119.914 -0.004 0.000 2.623 131 V HA 0.513 4.633 4.120 -0.000 0.000 0.304 131 V C -0.610 175.482 176.094 -0.005 0.000 1.054 131 V CA -0.740 61.557 62.300 -0.005 0.000 0.882 131 V CB 1.736 33.555 31.823 -0.005 0.000 1.002 131 V HN 0.614 nan 8.190 nan 0.000 0.424 132 K N 2.591 122.989 120.400 -0.005 0.000 2.350 132 K HA 0.960 5.280 4.320 -0.000 0.000 0.241 132 K C -0.674 175.922 176.600 -0.007 0.000 0.994 132 K CA -0.773 55.511 56.287 -0.005 0.000 0.839 132 K CB 2.765 35.262 32.500 -0.004 0.000 1.244 132 K HN 0.794 nan 8.250 nan 0.000 0.443 133 A N 1.485 124.300 122.820 -0.008 0.000 2.498 133 A HA 0.728 5.048 4.320 -0.000 0.000 0.298 133 A C -1.405 176.173 177.584 -0.011 0.000 1.075 133 A CA -0.780 51.250 52.037 -0.011 0.000 0.714 133 A CB 1.452 20.445 19.000 -0.012 0.000 1.299 133 A HN 0.459 nan 8.150 nan 0.000 0.407 134 K N 0.794 121.186 120.400 -0.014 0.000 2.527 134 K HA 0.561 4.881 4.320 -0.000 0.000 0.260 134 K C -0.151 176.438 176.600 -0.019 0.000 0.937 134 K CA -0.305 55.974 56.287 -0.014 0.000 0.826 134 K CB 1.906 34.400 32.500 -0.010 0.000 1.359 134 K HN 1.020 nan 8.250 nan 0.000 0.434 135 T N -1.660 112.882 114.554 -0.019 0.000 2.770 135 T HA 0.233 4.583 4.350 -0.000 0.000 0.281 135 T C 0.625 175.309 174.700 -0.026 0.000 0.981 135 T CA -0.167 61.919 62.100 -0.022 0.000 0.955 135 T CB 0.642 69.499 68.868 -0.018 0.000 1.060 135 T HN 0.426 nan 8.240 nan 0.000 0.531 136 N N 0.126 118.806 118.700 -0.033 0.000 2.273 136 N HA 0.122 4.862 4.740 -0.000 0.000 0.231 136 N C -0.453 175.034 175.510 -0.039 0.000 1.134 136 N CA -0.138 52.885 53.050 -0.046 0.000 0.856 136 N CB -0.348 38.092 38.487 -0.077 0.000 1.068 136 N HN 0.631 nan 8.380 nan 0.000 0.510 137 E N 0.993 121.177 120.200 -0.026 0.000 2.360 137 E HA -0.269 4.081 4.350 -0.000 0.000 0.238 137 E C -0.445 176.143 176.600 -0.020 0.000 1.186 137 E CA 0.384 56.772 56.400 -0.020 0.000 0.719 137 E CB -0.890 28.799 29.700 -0.019 0.000 1.236 137 E HN 0.330 nan 8.360 nan 0.000 0.386 138 K N -2.160 118.229 120.400 -0.019 0.000 3.130 138 K HA -0.216 4.104 4.320 -0.000 0.000 0.282 138 K C 0.315 176.901 176.600 -0.023 0.000 1.145 138 K CA 1.018 57.297 56.287 -0.014 0.000 0.831 138 K CB -1.596 30.902 32.500 -0.004 0.000 1.226 138 K HN 0.381 nan 8.250 nan 0.000 0.478 139 L N 0.379 121.577 121.223 -0.042 0.000 2.307 139 L HA 0.467 4.807 4.340 -0.000 0.000 0.282 139 L C 1.423 178.235 176.870 -0.097 0.000 1.051 139 L CA 0.709 55.516 54.840 -0.055 0.000 0.804 139 L CB 1.529 43.554 42.059 -0.056 0.000 1.197 139 L HN 0.423 nan 8.230 nan 0.000 0.431 140 G N 1.811 110.563 108.800 -0.079 0.000 2.697 140 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.240 140 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.240 140 G C 0.185 175.029 174.900 -0.093 0.000 1.346 140 G CA 0.605 45.635 45.100 -0.117 0.000 0.887 140 G HN 0.852 nan 8.290 nan 0.000 0.569 141 Y N -1.183 119.134 120.300 0.027 0.000 2.224 141 Y HA 0.178 4.728 4.550 -0.000 0.000 0.289 141 Y C 2.781 178.699 175.900 0.030 0.000 1.146 141 Y CA 1.678 59.796 58.100 0.029 0.000 1.182 141 Y CB -0.707 37.772 38.460 0.031 0.000 0.983 141 Y HN 0.384 nan 8.280 nan 0.000 0.524 142 L N 0.729 121.779 121.223 -0.287 0.000 2.046 142 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 142 L C 2.785 179.631 176.870 -0.040 0.000 1.077 142 L CA 1.414 56.196 54.840 -0.097 0.000 0.747 142 L CB -1.114 40.832 42.059 -0.189 0.000 0.896 142 L HN 0.518 nan 8.230 nan 0.000 0.432 143 G N -0.372 108.385 108.800 -0.073 0.000 2.448 143 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.218 143 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.218 143 G C 1.652 176.557 174.900 0.007 0.000 1.135 143 G CA 0.075 45.156 45.100 -0.032 0.000 0.784 143 G HN 0.303 nan 8.290 nan 0.000 0.543 144 R N -0.006 120.511 120.500 0.028 0.000 2.310 144 R HA 0.210 4.550 4.340 -0.000 0.000 0.202 144 R C 1.592 177.936 176.300 0.074 0.000 0.933 144 R CA 0.395 56.527 56.100 0.053 0.000 1.054 144 R CB 0.145 30.484 30.300 0.065 0.000 0.985 144 R HN 0.319 nan 8.270 nan 0.000 0.489 145 G N 1.710 110.558 108.800 0.080 0.000 2.176 145 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.252 145 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.252 145 G C 0.417 175.392 174.900 0.126 0.000 1.024 145 G CA 0.474 45.636 45.100 0.104 0.000 0.755 145 G HN 0.452 nan 8.290 nan 0.000 0.507 146 E N -0.695 119.591 120.200 0.143 0.000 2.299 146 E HA 0.369 4.719 4.350 -0.000 0.000 0.193 146 E C 1.534 178.222 176.600 0.147 0.000 0.998 146 E CA 0.657 57.141 56.400 0.141 0.000 0.851 146 E CB 0.345 30.138 29.700 0.154 0.000 0.795 146 E HN 0.750 nan 8.360 nan 0.000 0.492 147 G N 0.025 108.939 108.800 0.189 0.000 2.645 147 G HA2 0.609 4.569 3.960 -0.000 0.000 0.292 147 G HA3 0.609 4.569 3.960 -0.000 0.000 0.292 147 G C -1.561 173.424 174.900 0.142 0.000 1.415 147 G CA -0.795 44.406 45.100 0.167 0.000 0.785 147 G HN -0.024 nan 8.290 nan 0.000 0.483 148 I N 0.329 120.962 120.570 0.104 0.000 2.582 148 I HA 0.402 4.572 4.170 -0.000 0.000 0.292 148 I C -0.420 175.720 176.117 0.038 0.000 1.066 148 I CA -0.627 60.705 61.300 0.052 0.000 1.053 148 I CB 2.513 40.517 38.000 0.006 0.000 1.241 148 I HN 0.645 nan 8.210 nan 0.000 0.421 149 E N 4.943 125.151 120.200 0.014 0.000 2.212 149 E HA 0.818 5.167 4.350 -0.000 0.000 0.270 149 E C -1.450 175.112 176.600 -0.064 0.000 0.956 149 E CA -0.668 55.703 56.400 -0.049 0.000 0.825 149 E CB 2.110 31.817 29.700 0.012 0.000 1.167 149 E HN 0.698 nan 8.360 nan 0.000 0.400 150 A N 3.351 126.098 122.820 -0.121 0.000 2.435 150 A HA 0.483 4.803 4.320 -0.000 0.000 0.304 150 A C -1.248 176.308 177.584 -0.046 0.000 1.064 150 A CA -0.681 51.318 52.037 -0.063 0.000 0.727 150 A CB 1.750 20.721 19.000 -0.048 0.000 1.284 150 A HN 0.671 nan 8.150 nan 0.000 0.415 151 Q N -0.102 119.709 119.800 0.018 0.000 2.365 151 Q HA 0.737 5.077 4.340 -0.000 0.000 0.269 151 Q C -0.689 175.337 176.000 0.044 0.000 1.061 151 Q CA -0.759 55.085 55.803 0.069 0.000 0.816 151 Q CB 2.603 31.394 28.738 0.087 0.000 1.325 151 Q HN 1.086 nan 8.270 nan 0.000 0.446 152 A N 0.898 123.750 122.820 0.053 0.000 2.539 152 A HA 0.924 5.244 4.320 -0.000 0.000 0.296 152 A C -1.697 175.905 177.584 0.030 0.000 1.073 152 A CA -0.501 51.555 52.037 0.031 0.000 0.700 152 A CB 1.824 20.837 19.000 0.022 0.000 1.296 152 A HN 0.688 nan 8.150 nan 0.000 0.405 153 A N 0.222 123.051 122.820 0.016 0.000 2.393 153 A HA 0.931 5.251 4.320 -0.000 0.000 0.306 153 A C -0.307 177.278 177.584 0.002 0.000 1.050 153 A CA 0.051 52.095 52.037 0.011 0.000 0.724 153 A CB 1.396 20.401 19.000 0.009 0.000 1.248 153 A HN 2.492 nan 8.150 nan 0.000 0.424 154 A N 1.234 124.052 122.820 -0.002 0.000 2.414 154 A HA 0.746 5.065 4.320 -0.000 0.000 0.306 154 A C -1.428 176.159 177.584 0.004 0.000 1.054 154 A CA -0.445 51.588 52.037 -0.007 0.000 0.724 154 A CB 1.346 20.329 19.000 -0.027 0.000 1.267 154 A HN 1.740 nan 8.150 nan 0.000 0.418 155 L N 3.073 124.311 121.223 0.025 0.000 2.341 155 L HA 0.823 5.163 4.340 -0.000 0.000 0.278 155 L C -0.350 176.581 176.870 0.100 0.000 1.005 155 L CA -0.405 54.475 54.840 0.067 0.000 0.818 155 L CB 1.818 43.919 42.059 0.070 0.000 1.259 155 L HN 1.057 nan 8.230 nan 0.000 0.418 156 V N 2.953 122.941 119.914 0.123 0.000 3.126 156 V HA 0.869 4.989 4.120 -0.000 0.000 0.314 156 V C -1.350 174.867 176.094 0.204 0.000 1.138 156 V CA -0.814 61.566 62.300 0.133 0.000 1.034 156 V CB 1.862 33.705 31.823 0.033 0.000 1.075 156 V HN 0.689 nan 8.190 nan 0.000 0.442 157 V N 1.593 121.599 119.914 0.154 0.000 2.709 157 V HA 0.625 4.745 4.120 -0.000 0.000 0.308 157 V C -0.211 175.937 176.094 0.089 0.000 1.062 157 V CA -0.826 61.450 62.300 -0.040 0.000 0.901 157 V CB 1.869 33.431 31.823 -0.435 0.000 1.003 157 V HN 1.146 nan 8.190 nan 0.000 0.425 158 R N 5.104 125.616 120.500 0.021 0.000 2.210 158 R HA 0.393 4.733 4.340 -0.000 0.000 0.338 158 R C 0.079 176.240 176.300 -0.231 0.000 1.062 158 R CA -0.167 55.770 56.100 -0.271 0.000 0.902 158 R CB 0.498 30.553 30.300 -0.407 0.000 1.050 158 R HN 0.823 nan 8.270 nan 0.000 0.461 159 E N 0.000 120.071 120.200 -0.215 0.000 2.725 159 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 159 E CA 0.000 56.307 56.400 -0.155 0.000 0.976 159 E CB 0.000 29.635 29.700 -0.108 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440