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 1xem_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVLQVLHIPD ERLRKVAKPV EEVNAEIQRI VDDMFETMYA EEGIGLAATQ DATA SEQUENCE VDIHQRIIVI DVSENRDERL VLINPELLEK SGETGIEEGC LSIPEQRALV DATA SEQUENCE PRAEKVKIRA LDRDGKPFEL EADGLLAICI QHEMDHLVGK LFMDYLSPLK DATA SEQUENCE QQRIRQKVEK LDRL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.619 174.600 0.031 0.000 1.055 1 S CA 0.000 58.218 58.200 0.030 0.000 1.107 1 S CB 0.000 63.211 63.200 0.019 0.000 0.593 2 V N 4.020 123.951 119.914 0.028 0.000 2.461 2 V HA 0.389 4.504 4.120 -0.008 0.000 0.275 2 V C 0.084 176.184 176.094 0.009 0.000 1.047 2 V CA -0.249 62.066 62.300 0.026 0.000 0.955 2 V CB 0.404 32.245 31.823 0.030 0.000 0.988 2 V HN 0.669 nan 8.190 nan 0.000 0.471 3 L N 3.846 125.068 121.223 -0.001 0.000 2.387 3 L HA 0.523 4.858 4.340 -0.008 0.000 0.266 3 L C 0.156 177.013 176.870 -0.022 0.000 1.059 3 L CA -0.919 53.911 54.840 -0.016 0.000 0.801 3 L CB 0.951 42.992 42.059 -0.029 0.000 1.223 3 L HN 0.455 nan 8.230 nan 0.000 0.456 4 Q N 1.237 121.017 119.800 -0.033 0.000 2.286 4 Q HA 0.286 4.621 4.340 -0.008 0.000 0.257 4 Q C -0.747 175.223 176.000 -0.051 0.000 0.941 4 Q CA -0.294 55.481 55.803 -0.046 0.000 0.912 4 Q CB 1.935 30.639 28.738 -0.057 0.000 1.192 4 Q HN 0.303 nan 8.270 nan 0.000 0.410 5 V N 4.774 124.660 119.914 -0.047 0.000 2.383 5 V HA 0.245 4.360 4.120 -0.008 0.000 0.275 5 V C 0.545 176.623 176.094 -0.027 0.000 1.036 5 V CA -0.522 61.772 62.300 -0.011 0.000 0.889 5 V CB 0.806 32.669 31.823 0.067 0.000 0.985 5 V HN 0.596 nan 8.190 nan 0.000 0.459 6 L N 5.714 126.941 121.223 0.006 0.000 2.456 6 L HA 0.348 4.683 4.340 -0.008 0.000 0.272 6 L C 0.234 177.232 176.870 0.214 0.000 1.189 6 L CA 0.135 54.992 54.840 0.027 0.000 0.846 6 L CB -0.034 42.045 42.059 0.033 0.000 1.111 6 L HN 0.644 nan 8.230 nan 0.000 0.475 7 H N 2.205 121.281 119.070 0.010 0.000 2.622 7 H HA 0.454 5.004 4.556 -0.009 0.000 0.363 7 H C -0.242 175.094 175.328 0.012 0.000 1.151 7 H CA -1.178 54.879 56.048 0.016 0.000 1.184 7 H CB 2.356 32.128 29.762 0.016 0.000 1.643 7 H HN 0.531 nan 8.280 nan 0.000 0.531 8 I N 1.092 121.735 120.570 0.122 0.000 2.634 8 I HA 0.259 4.424 4.170 -0.008 0.000 0.284 8 I C -2.450 173.703 176.117 0.059 0.000 1.124 8 I CA -1.847 59.486 61.300 0.056 0.000 1.417 8 I CB 0.500 38.500 38.000 0.000 0.000 1.396 8 I HN 0.298 nan 8.210 nan 0.000 0.571 9 P HA 0.342 nan 4.420 nan 0.000 0.294 9 P C -1.401 175.916 177.300 0.028 0.000 1.294 9 P CA -0.094 63.018 63.100 0.020 0.000 0.827 9 P CB 1.694 33.398 31.700 0.007 0.000 0.992 10 D N 2.285 122.700 120.400 0.025 0.000 2.688 10 D HA 0.024 4.659 4.640 -0.008 0.000 0.210 10 D C 0.663 176.975 176.300 0.019 0.000 1.333 10 D CA -0.201 53.815 54.000 0.026 0.000 0.920 10 D CB 1.495 42.319 40.800 0.041 0.000 1.554 10 D HN 0.115 nan 8.370 nan 0.000 0.579 11 E N 1.991 122.195 120.200 0.006 0.000 2.265 11 E HA -0.100 4.245 4.350 -0.008 0.000 0.196 11 E C 1.469 178.065 176.600 -0.006 0.000 0.996 11 E CA 0.634 57.031 56.400 -0.006 0.000 0.832 11 E CB 0.211 29.901 29.700 -0.017 0.000 0.756 11 E HN 0.500 nan 8.360 nan 0.000 0.491 12 R N 0.152 120.662 120.500 0.016 0.000 2.189 12 R HA -0.003 4.332 4.340 -0.008 0.000 0.223 12 R C 2.267 178.626 176.300 0.099 0.000 1.092 12 R CA 0.500 56.626 56.100 0.042 0.000 0.989 12 R CB -0.208 30.158 30.300 0.111 0.000 0.876 12 R HN 0.152 nan 8.270 nan 0.000 0.457 13 L N 0.351 121.621 121.223 0.079 0.000 2.551 13 L HA -0.044 4.292 4.340 -0.008 0.000 0.228 13 L C 1.566 178.482 176.870 0.076 0.000 1.153 13 L CA 0.613 55.511 54.840 0.097 0.000 0.851 13 L CB -0.029 42.083 42.059 0.088 0.000 0.959 13 L HN 0.035 nan 8.230 nan 0.000 0.451 14 R N 0.081 120.597 120.500 0.027 0.000 2.393 14 R HA 0.189 4.524 4.340 -0.008 0.000 0.244 14 R C 0.110 176.398 176.300 -0.021 0.000 0.920 14 R CA 0.011 56.110 56.100 -0.001 0.000 1.076 14 R CB -0.076 30.211 30.300 -0.022 0.000 1.119 14 R HN 0.269 nan 8.270 nan 0.000 0.524 15 K N 0.790 121.167 120.400 -0.037 0.000 2.237 15 K HA 0.241 4.556 4.320 -0.008 0.000 0.270 15 K C -0.170 176.416 176.600 -0.023 0.000 1.015 15 K CA -0.270 55.953 56.287 -0.107 0.000 0.949 15 K CB 1.610 33.882 32.500 -0.380 0.000 0.976 15 K HN -0.252 nan 8.250 nan 0.000 0.472 16 V N 2.765 122.659 119.914 -0.032 0.000 2.406 16 V HA 0.202 4.317 4.120 -0.008 0.000 0.272 16 V C 0.232 176.349 176.094 0.038 0.000 1.043 16 V CA -0.724 61.581 62.300 0.010 0.000 0.915 16 V CB 0.974 32.794 31.823 -0.005 0.000 0.988 16 V HN 0.886 nan 8.190 nan 0.000 0.466 17 A N 5.917 128.783 122.820 0.076 0.000 2.425 17 A HA 0.445 4.760 4.320 -0.008 0.000 0.249 17 A C 0.397 178.016 177.584 0.059 0.000 1.084 17 A CA -0.399 51.697 52.037 0.097 0.000 0.781 17 A CB 0.155 19.208 19.000 0.087 0.000 1.019 17 A HN 0.936 nan 8.150 nan 0.000 0.490 18 K N 2.041 122.477 120.400 0.060 0.000 2.118 18 K HA 0.567 4.883 4.320 -0.008 0.000 0.264 18 K C -2.980 173.637 176.600 0.030 0.000 1.000 18 K CA -1.741 54.568 56.287 0.037 0.000 0.929 18 K CB 0.430 32.951 32.500 0.035 0.000 1.021 18 K HN 0.276 nan 8.250 nan 0.000 0.463 19 P HA -0.030 nan 4.420 nan 0.000 0.269 19 P C -0.688 176.623 177.300 0.017 0.000 1.209 19 P CA -0.477 62.633 63.100 0.016 0.000 0.776 19 P CB 0.631 32.337 31.700 0.010 0.000 0.876 20 V N 3.991 123.915 119.914 0.016 0.000 2.572 20 V HA -0.035 4.081 4.120 -0.008 0.000 0.291 20 V C 1.691 177.795 176.094 0.016 0.000 1.039 20 V CA 0.534 62.844 62.300 0.017 0.000 1.055 20 V CB 0.405 32.239 31.823 0.019 0.000 0.969 20 V HN 0.610 nan 8.190 nan 0.000 0.482 21 E N 2.993 123.202 120.200 0.015 0.000 2.046 21 E HA -0.024 4.322 4.350 -0.008 0.000 0.190 21 E C 0.726 177.335 176.600 0.015 0.000 0.982 21 E CA 0.869 57.278 56.400 0.014 0.000 0.800 21 E CB 0.404 30.112 29.700 0.013 0.000 0.756 21 E HN 0.824 nan 8.360 nan 0.000 0.449 22 E N -0.418 119.792 120.200 0.017 0.000 2.335 22 E HA 0.216 4.562 4.350 -0.008 0.000 0.280 22 E C -1.419 175.195 176.600 0.023 0.000 0.918 22 E CA -0.306 56.106 56.400 0.020 0.000 0.765 22 E CB 2.077 31.787 29.700 0.017 0.000 1.218 22 E HN -0.250 nan 8.360 nan 0.000 0.425 23 V N 5.346 125.277 119.914 0.029 0.000 2.326 23 V HA 0.128 4.244 4.120 -0.008 0.000 0.249 23 V C 0.038 176.150 176.094 0.030 0.000 1.114 23 V CA -0.188 62.133 62.300 0.034 0.000 1.028 23 V CB -1.091 30.759 31.823 0.045 0.000 1.170 23 V HN 0.555 nan 8.190 nan 0.000 0.494 24 N N 4.216 122.932 118.700 0.026 0.000 2.813 24 N HA 0.604 5.340 4.740 -0.008 0.000 0.320 24 N C 1.124 176.648 175.510 0.023 0.000 1.315 24 N CA -0.269 52.794 53.050 0.022 0.000 0.871 24 N CB 0.878 39.376 38.487 0.018 0.000 1.241 24 N HN 0.213 nan 8.380 nan 0.000 0.602 25 A N -0.701 122.131 122.820 0.020 0.000 1.940 25 A HA -0.202 4.114 4.320 -0.008 0.000 0.219 25 A C 1.925 179.522 177.584 0.021 0.000 1.176 25 A CA 2.031 54.080 52.037 0.020 0.000 0.631 25 A CB -1.078 17.932 19.000 0.017 0.000 0.814 25 A HN 0.799 nan 8.150 nan 0.000 0.446 26 E N 0.321 120.532 120.200 0.018 0.000 2.077 26 E HA -0.159 4.187 4.350 -0.008 0.000 0.193 26 E C 1.727 178.337 176.600 0.017 0.000 0.989 26 E CA 1.333 57.742 56.400 0.015 0.000 0.800 26 E CB -0.281 29.426 29.700 0.012 0.000 0.746 26 E HN 0.472 nan 8.360 nan 0.000 0.452 27 I N 0.901 121.483 120.570 0.020 0.000 2.226 27 I HA -0.230 3.935 4.170 -0.008 0.000 0.245 27 I C 2.298 178.435 176.117 0.033 0.000 1.100 27 I CA 1.365 62.678 61.300 0.023 0.000 1.374 27 I CB -1.315 36.701 38.000 0.027 0.000 1.057 27 I HN 0.298 nan 8.210 nan 0.000 0.413 28 Q N -0.165 119.659 119.800 0.038 0.000 2.124 28 Q HA -0.192 4.143 4.340 -0.008 0.000 0.202 28 Q C 2.369 178.400 176.000 0.053 0.000 0.977 28 Q CA 0.946 56.779 55.803 0.051 0.000 0.850 28 Q CB -0.181 28.583 28.738 0.044 0.000 0.901 28 Q HN 0.314 nan 8.270 nan 0.000 0.429 29 R N 1.219 121.742 120.500 0.038 0.000 2.092 29 R HA -0.097 4.239 4.340 -0.008 0.000 0.231 29 R C 1.865 178.187 176.300 0.036 0.000 1.119 29 R CA 1.171 57.293 56.100 0.036 0.000 0.970 29 R CB -0.328 29.987 30.300 0.024 0.000 0.864 29 R HN 0.328 nan 8.270 nan 0.000 0.440 30 I N 0.112 120.697 120.570 0.024 0.000 2.202 30 I HA -0.231 3.934 4.170 -0.008 0.000 0.242 30 I C 2.393 178.518 176.117 0.014 0.000 1.091 30 I CA 0.764 62.068 61.300 0.007 0.000 1.368 30 I CB -0.224 37.772 38.000 -0.008 0.000 1.058 30 I HN -0.097 nan 8.210 nan 0.000 0.410 31 V N 1.055 120.992 119.914 0.039 0.000 2.287 31 V HA -0.320 3.795 4.120 -0.008 0.000 0.248 31 V C 2.061 178.256 176.094 0.169 0.000 1.053 31 V CA 2.131 64.474 62.300 0.071 0.000 1.027 31 V CB -0.656 31.243 31.823 0.126 0.000 0.646 31 V HN 0.415 nan 8.190 nan 0.000 0.447 32 D N -0.258 120.243 120.400 0.167 0.000 2.117 32 D HA -0.142 4.493 4.640 -0.008 0.000 0.198 32 D C 1.920 178.319 176.300 0.165 0.000 0.982 32 D CA 1.284 55.405 54.000 0.202 0.000 0.828 32 D CB -0.409 40.463 40.800 0.120 0.000 0.967 32 D HN 0.403 nan 8.370 nan 0.000 0.464 33 D N -0.040 120.413 120.400 0.089 0.000 2.144 33 D HA -0.085 4.550 4.640 -0.008 0.000 0.199 33 D C 2.163 178.484 176.300 0.036 0.000 0.984 33 D CA 0.608 54.643 54.000 0.058 0.000 0.834 33 D CB -0.197 40.617 40.800 0.025 0.000 0.955 33 D HN 0.229 nan 8.370 nan 0.000 0.465 34 M N -0.761 118.834 119.600 -0.009 0.000 2.086 34 M HA -0.128 4.348 4.480 -0.008 0.000 0.261 34 M C 1.992 178.208 176.300 -0.140 0.000 1.067 34 M CA 1.196 56.431 55.300 -0.110 0.000 1.116 34 M CB -0.311 32.168 32.600 -0.202 0.000 1.348 34 M HN -0.032 nan 8.290 nan 0.000 0.407 35 F N 0.374 120.291 119.950 -0.056 0.000 2.134 35 F HA -0.230 4.293 4.527 -0.007 0.000 0.299 35 F C 2.549 178.336 175.800 -0.022 0.000 1.097 35 F CA 1.625 59.556 58.000 -0.114 0.000 1.264 35 F CB -0.268 38.735 39.000 0.006 0.000 1.001 35 F HN 0.228 nan 8.300 nan 0.000 0.479 36 E N -0.266 120.092 120.200 0.264 0.000 2.077 36 E HA -0.189 4.156 4.350 -0.008 0.000 0.193 36 E C 2.028 178.719 176.600 0.151 0.000 0.989 36 E CA 1.800 58.338 56.400 0.230 0.000 0.800 36 E CB -0.049 29.742 29.700 0.151 0.000 0.746 36 E HN 0.287 nan 8.360 nan 0.000 0.452 37 T N 1.260 115.855 114.554 0.069 0.000 2.708 37 T HA -0.213 4.132 4.350 -0.008 0.000 0.266 37 T C 1.820 176.523 174.700 0.005 0.000 1.037 37 T CA 1.504 63.620 62.100 0.026 0.000 1.146 37 T CB -0.242 68.618 68.868 -0.014 0.000 0.865 37 T HN 0.246 nan 8.240 nan 0.000 0.435 38 M N -0.131 119.424 119.600 -0.074 0.000 2.080 38 M HA -0.145 4.330 4.480 -0.008 0.000 0.260 38 M C 1.905 178.164 176.300 -0.070 0.000 1.068 38 M CA 1.829 57.040 55.300 -0.148 0.000 1.109 38 M CB -0.267 32.130 32.600 -0.337 0.000 1.342 38 M HN 0.357 nan 8.290 nan 0.000 0.405 39 Y N -0.411 119.939 120.300 0.084 0.000 2.263 39 Y HA -0.087 4.459 4.550 -0.007 0.000 0.292 39 Y C 2.544 178.472 175.900 0.047 0.000 1.130 39 Y CA 0.748 58.891 58.100 0.072 0.000 1.179 39 Y CB -0.385 38.126 38.460 0.085 0.000 0.998 39 Y HN 0.398 nan 8.280 nan 0.000 0.532 40 A N 0.050 122.989 122.820 0.198 0.000 1.969 40 A HA -0.133 4.182 4.320 -0.008 0.000 0.218 40 A C 1.762 179.400 177.584 0.089 0.000 1.169 40 A CA 1.473 53.582 52.037 0.121 0.000 0.635 40 A CB -0.241 18.814 19.000 0.091 0.000 0.810 40 A HN 0.245 nan 8.150 nan 0.000 0.445 41 E N -0.186 120.059 120.200 0.076 0.000 2.489 41 E HA 0.069 4.415 4.350 -0.008 0.000 0.193 41 E C -0.407 176.227 176.600 0.056 0.000 1.057 41 E CA 0.308 56.743 56.400 0.058 0.000 0.866 41 E CB -0.271 29.456 29.700 0.044 0.000 0.916 41 E HN 0.720 nan 8.360 nan 0.000 0.500 42 E N -0.512 119.735 120.200 0.078 0.000 2.416 42 E HA -0.164 4.181 4.350 -0.008 0.000 0.249 42 E C 0.379 177.008 176.600 0.048 0.000 1.124 42 E CA 0.482 56.930 56.400 0.080 0.000 0.732 42 E CB -1.680 28.057 29.700 0.061 0.000 1.286 42 E HN 0.273 nan 8.360 nan 0.000 0.394 43 G N 0.197 109.011 108.800 0.023 0.000 2.552 43 G HA2 0.625 4.580 3.960 -0.008 0.000 0.324 43 G HA3 0.625 4.580 3.960 -0.008 0.000 0.324 43 G C 0.786 175.664 174.900 -0.036 0.000 1.217 43 G CA -0.380 44.708 45.100 -0.020 0.000 0.989 43 G HN 0.244 nan 8.290 nan 0.000 0.490 44 I N -2.676 117.859 120.570 -0.058 0.000 4.057 44 I HA 0.520 4.685 4.170 -0.008 0.000 0.334 44 I C 0.706 176.773 176.117 -0.083 0.000 1.308 44 I CA -0.217 61.053 61.300 -0.051 0.000 1.125 44 I CB 0.697 38.675 38.000 -0.037 0.000 1.034 44 I HN 0.515 nan 8.210 nan 0.000 0.401 45 G N 1.554 110.288 108.800 -0.111 0.000 2.704 45 G HA2 0.662 4.617 3.960 -0.008 0.000 0.293 45 G HA3 0.662 4.617 3.960 -0.008 0.000 0.293 45 G C -2.229 172.601 174.900 -0.117 0.000 1.421 45 G CA -0.548 44.485 45.100 -0.112 0.000 0.870 45 G HN 0.061 nan 8.290 nan 0.000 0.492 46 L N 0.454 121.590 121.223 -0.144 0.000 2.513 46 L HA 0.846 5.181 4.340 -0.008 0.000 0.261 46 L C -0.369 176.424 176.870 -0.130 0.000 0.945 46 L CA -0.489 54.265 54.840 -0.143 0.000 0.848 46 L CB 1.841 43.781 42.059 -0.199 0.000 1.334 46 L HN 1.167 nan 8.230 nan 0.000 0.407 47 A N 3.104 125.849 122.820 -0.125 0.000 2.325 47 A HA 0.788 5.103 4.320 -0.008 0.000 0.333 47 A C 0.971 178.480 177.584 -0.125 0.000 1.155 47 A CA -0.007 51.980 52.037 -0.083 0.000 0.814 47 A CB 1.370 20.375 19.000 0.010 0.000 1.206 47 A HN 1.334 nan 8.150 nan 0.000 0.482 48 A N 1.308 124.070 122.820 -0.096 0.000 1.940 48 A HA -0.070 4.245 4.320 -0.008 0.000 0.219 48 A C 2.021 179.509 177.584 -0.161 0.000 1.176 48 A CA 2.625 54.589 52.037 -0.121 0.000 0.631 48 A CB -1.215 17.726 19.000 -0.098 0.000 0.814 48 A HN 0.852 nan 8.150 nan 0.000 0.446 49 T N 0.383 114.869 114.554 -0.112 0.000 2.699 49 T HA -0.257 4.088 4.350 -0.008 0.000 0.268 49 T C 1.903 176.541 174.700 -0.102 0.000 1.036 49 T CA 1.877 63.928 62.100 -0.080 0.000 1.147 49 T CB -0.382 68.536 68.868 0.083 0.000 0.862 49 T HN 0.682 nan 8.240 nan 0.000 0.446 50 Q N 0.560 120.266 119.800 -0.156 0.000 2.297 50 Q HA -0.052 4.283 4.340 -0.008 0.000 0.208 50 Q C 1.890 177.828 176.000 -0.103 0.000 0.981 50 Q CA 1.069 56.778 55.803 -0.156 0.000 0.876 50 Q CB -0.250 28.336 28.738 -0.254 0.000 0.921 50 Q HN 0.602 nan 8.270 nan 0.000 0.446 51 V N -2.912 116.927 119.914 -0.125 0.000 3.043 51 V HA 0.218 4.333 4.120 -0.008 0.000 0.357 51 V C -0.217 175.797 176.094 -0.133 0.000 1.372 51 V CA 0.114 62.350 62.300 -0.106 0.000 1.214 51 V CB 0.055 31.819 31.823 -0.097 0.000 1.224 51 V HN 0.168 nan 8.190 nan 0.000 0.507 52 D N 0.528 120.824 120.400 -0.172 0.000 2.870 52 D HA -0.224 4.411 4.640 -0.008 0.000 0.228 52 D C -0.260 175.772 176.300 -0.447 0.000 1.147 52 D CA 1.044 54.901 54.000 -0.238 0.000 0.757 52 D CB -1.334 39.434 40.800 -0.054 0.000 1.091 52 D HN 0.707 nan 8.370 nan 0.000 0.429 53 I N 1.405 121.673 120.570 -0.503 0.000 2.390 53 I HA 0.142 4.307 4.170 -0.008 0.000 0.283 53 I C 0.289 176.116 176.117 -0.483 0.000 1.016 53 I CA -0.775 60.297 61.300 -0.379 0.000 1.151 53 I CB 1.252 39.138 38.000 -0.189 0.000 1.293 53 I HN 0.029 nan 8.210 nan 0.000 0.458 54 H N 6.532 125.598 119.070 -0.007 0.000 2.640 54 H HA 0.361 4.913 4.556 -0.006 0.000 0.220 54 H C -0.421 174.906 175.328 -0.001 0.000 1.852 54 H CA 0.041 56.087 56.048 -0.003 0.000 1.275 54 H CB 0.053 29.813 29.762 -0.002 0.000 1.675 54 H HN 0.573 nan 8.280 nan 0.000 0.523 55 Q N 0.481 120.289 119.800 0.014 0.000 2.451 55 Q HA 0.396 4.731 4.340 -0.008 0.000 0.281 55 Q C -0.009 176.000 176.000 0.015 0.000 1.099 55 Q CA -1.045 54.772 55.803 0.022 0.000 0.806 55 Q CB 2.571 31.312 28.738 0.005 0.000 1.419 55 Q HN 0.357 nan 8.270 nan 0.000 0.427 56 R N 1.480 121.992 120.500 0.021 0.000 3.247 56 R HA 0.299 4.634 4.340 -0.008 0.000 0.212 56 R C -0.570 175.738 176.300 0.013 0.000 1.604 56 R CA 0.310 56.422 56.100 0.020 0.000 1.279 56 R CB -0.592 29.720 30.300 0.020 0.000 1.277 56 R HN 0.356 nan 8.270 nan 0.000 0.669 57 I N 3.231 123.802 120.570 0.001 0.000 2.478 57 I HA 0.408 4.573 4.170 -0.008 0.000 0.287 57 I C -0.316 175.782 176.117 -0.031 0.000 1.042 57 I CA -0.667 60.628 61.300 -0.010 0.000 1.067 57 I CB 1.921 39.907 38.000 -0.024 0.000 1.233 57 I HN 0.253 nan 8.210 nan 0.000 0.431 58 I N 6.526 127.079 120.570 -0.028 0.000 2.545 58 I HA 0.498 4.664 4.170 -0.008 0.000 0.292 58 I C -0.572 175.465 176.117 -0.134 0.000 1.040 58 I CA -1.077 60.186 61.300 -0.061 0.000 1.068 58 I CB 2.421 40.421 38.000 0.001 0.000 1.251 58 I HN 0.260 nan 8.210 nan 0.000 0.424 59 V N 4.329 124.064 119.914 -0.298 0.000 2.628 59 V HA 0.719 4.834 4.120 -0.008 0.000 0.306 59 V C -0.604 175.244 176.094 -0.410 0.000 1.045 59 V CA -0.518 61.422 62.300 -0.599 0.000 0.905 59 V CB 1.999 32.921 31.823 -1.501 0.000 0.997 59 V HN 0.591 nan 8.190 nan 0.000 0.436 60 I N 2.622 123.075 120.570 -0.195 0.000 2.722 60 I HA 0.614 4.780 4.170 -0.008 0.000 0.295 60 I C -1.686 174.522 176.117 0.151 0.000 1.161 60 I CA -0.188 61.094 61.300 -0.029 0.000 1.032 60 I CB 2.507 40.524 38.000 0.028 0.000 1.244 60 I HN 0.784 nan 8.210 nan 0.000 0.421 61 D N 4.386 124.850 120.400 0.106 0.000 2.375 61 D HA 0.236 4.871 4.640 -0.008 0.000 0.241 61 D C -0.071 176.294 176.300 0.107 0.000 1.361 61 D CA -0.281 53.822 54.000 0.172 0.000 0.995 61 D CB 1.957 42.938 40.800 0.302 0.000 1.312 61 D HN 0.289 nan 8.370 nan 0.000 0.576 62 V N 1.640 121.601 119.914 0.079 0.000 3.542 62 V HA 0.310 4.425 4.120 -0.008 0.000 0.296 62 V C 0.687 176.812 176.094 0.051 0.000 1.364 62 V CA 0.189 62.518 62.300 0.049 0.000 1.118 62 V CB -0.559 31.279 31.823 0.026 0.000 0.972 62 V HN 0.436 nan 8.190 nan 0.000 0.430 63 S N -0.378 115.364 115.700 0.070 0.000 2.580 63 S HA 0.257 4.722 4.470 -0.008 0.000 0.274 63 S C 1.011 175.638 174.600 0.045 0.000 1.329 63 S CA 0.406 58.636 58.200 0.050 0.000 1.036 63 S CB 1.579 64.808 63.200 0.048 0.000 0.919 63 S HN 0.605 nan 8.310 nan 0.000 0.515 64 E N 2.259 122.474 120.200 0.026 0.000 2.110 64 E HA -0.242 4.104 4.350 -0.008 0.000 0.193 64 E C 1.318 177.927 176.600 0.015 0.000 0.988 64 E CA 1.475 57.886 56.400 0.019 0.000 0.804 64 E CB -0.301 29.404 29.700 0.009 0.000 0.745 64 E HN 0.874 nan 8.360 nan 0.000 0.458 65 N N -0.393 118.312 118.700 0.009 0.000 2.398 65 N HA 0.008 4.743 4.740 -0.008 0.000 0.188 65 N C -0.511 174.988 175.510 -0.018 0.000 1.122 65 N CA -0.109 52.935 53.050 -0.009 0.000 0.866 65 N CB 0.344 38.821 38.487 -0.017 0.000 0.970 65 N HN 0.011 nan 8.380 nan 0.000 0.462 66 R N 1.202 121.714 120.500 0.020 0.000 3.531 66 R HA -0.121 4.214 4.340 -0.008 0.000 0.280 66 R C -0.939 175.344 176.300 -0.028 0.000 1.130 66 R CA 0.900 57.025 56.100 0.042 0.000 0.757 66 R CB -2.747 27.526 30.300 -0.045 0.000 1.218 66 R HN 0.584 nan 8.270 nan 0.000 0.454 67 D N -1.356 119.043 120.400 -0.002 0.000 2.692 67 D HA 0.098 4.734 4.640 -0.008 0.000 0.290 67 D C -0.326 175.963 176.300 -0.018 0.000 1.455 67 D CA -0.348 53.627 54.000 -0.042 0.000 0.796 67 D CB 0.286 41.049 40.800 -0.063 0.000 1.131 67 D HN 0.336 nan 8.370 nan 0.000 0.467 68 E N 1.056 121.275 120.200 0.032 0.000 2.489 68 E HA 0.295 4.640 4.350 -0.008 0.000 0.232 68 E C -0.479 176.154 176.600 0.055 0.000 0.990 68 E CA -0.536 55.879 56.400 0.024 0.000 0.768 68 E CB 1.338 31.059 29.700 0.034 0.000 1.270 68 E HN 0.029 nan 8.360 nan 0.000 0.423 69 R N 1.996 122.482 120.500 -0.024 0.000 2.316 69 R HA 0.265 4.600 4.340 -0.008 0.000 0.314 69 R C -0.446 175.926 176.300 0.119 0.000 1.069 69 R CA -0.500 55.578 56.100 -0.036 0.000 0.959 69 R CB 0.557 30.573 30.300 -0.473 0.000 0.987 69 R HN 0.221 nan 8.270 nan 0.000 0.446 70 L N 3.818 125.228 121.223 0.311 0.000 2.341 70 L HA 0.430 4.766 4.340 -0.008 0.000 0.278 70 L C -1.077 175.964 176.870 0.286 0.000 1.005 70 L CA -0.610 54.352 54.840 0.204 0.000 0.818 70 L CB 2.060 44.208 42.059 0.149 0.000 1.259 70 L HN 0.277 nan 8.230 nan 0.000 0.418 71 V N 6.520 126.566 119.914 0.219 0.000 2.448 71 V HA 0.478 4.594 4.120 -0.008 0.000 0.295 71 V C -0.366 175.894 176.094 0.277 0.000 1.025 71 V CA -0.464 61.967 62.300 0.218 0.000 0.859 71 V CB 1.770 33.726 31.823 0.222 0.000 0.988 71 V HN 0.617 nan 8.190 nan 0.000 0.431 72 L N 6.600 127.937 121.223 0.189 0.000 2.353 72 L HA 0.584 4.919 4.340 -0.008 0.000 0.270 72 L C -0.633 176.292 176.870 0.091 0.000 1.003 72 L CA -0.130 54.813 54.840 0.172 0.000 0.862 72 L CB 1.299 43.424 42.059 0.111 0.000 1.221 72 L HN 0.467 nan 8.230 nan 0.000 0.430 73 I N 3.543 124.171 120.570 0.097 0.000 2.359 73 I HA 0.268 4.434 4.170 -0.008 0.000 0.294 73 I C 0.070 176.197 176.117 0.017 0.000 0.987 73 I CA -0.625 60.708 61.300 0.054 0.000 1.225 73 I CB 1.285 39.327 38.000 0.069 0.000 1.366 73 I HN 0.598 nan 8.210 nan 0.000 0.466 74 N N 3.975 122.681 118.700 0.009 0.000 2.699 74 N HA -0.135 4.600 4.740 -0.008 0.000 0.256 74 N C -2.344 173.147 175.510 -0.032 0.000 0.993 74 N CA 0.289 53.335 53.050 -0.007 0.000 0.759 74 N CB -1.391 37.092 38.487 -0.007 0.000 0.906 74 N HN 0.410 nan 8.380 nan 0.000 0.541 75 P HA 0.118 nan 4.420 nan 0.000 0.271 75 P C -0.180 177.093 177.300 -0.045 0.000 1.218 75 P CA 0.410 63.476 63.100 -0.057 0.000 0.780 75 P CB 1.098 32.781 31.700 -0.028 0.000 0.901 76 E N 1.799 121.961 120.200 -0.064 0.000 2.256 76 E HA 0.332 4.677 4.350 -0.008 0.000 0.268 76 E C -1.222 175.353 176.600 -0.041 0.000 0.877 76 E CA -1.100 55.274 56.400 -0.044 0.000 0.757 76 E CB 1.407 31.079 29.700 -0.047 0.000 1.183 76 E HN 0.252 nan 8.360 nan 0.000 0.418 77 L N 6.043 127.253 121.223 -0.022 0.000 2.369 77 L HA 0.184 4.519 4.340 -0.008 0.000 0.279 77 L C -0.037 176.824 176.870 -0.016 0.000 1.108 77 L CA 0.479 55.310 54.840 -0.014 0.000 0.852 77 L CB 0.429 42.486 42.059 -0.002 0.000 1.169 77 L HN 0.810 nan 8.230 nan 0.000 0.452 78 L N 3.285 124.497 121.223 -0.018 0.000 2.253 78 L HA 0.327 4.663 4.340 -0.008 0.000 0.205 78 L C 0.368 177.234 176.870 -0.007 0.000 1.078 78 L CA 0.305 55.136 54.840 -0.015 0.000 0.805 78 L CB 0.027 42.074 42.059 -0.020 0.000 0.963 78 L HN 0.639 nan 8.230 nan 0.000 0.459 79 E N -0.250 119.947 120.200 -0.004 0.000 2.392 79 E HA 0.419 4.764 4.350 -0.008 0.000 0.279 79 E C -1.354 175.248 176.600 0.003 0.000 0.964 79 E CA -0.745 55.655 56.400 0.000 0.000 0.777 79 E CB 2.641 32.342 29.700 0.001 0.000 1.249 79 E HN 0.002 nan 8.360 nan 0.000 0.449 80 K N -0.619 119.784 120.400 0.004 0.000 2.556 80 K HA 0.778 5.093 4.320 -0.008 0.000 0.274 80 K C -1.373 175.230 176.600 0.004 0.000 0.966 80 K CA -0.836 55.453 56.287 0.005 0.000 0.865 80 K CB 2.121 34.625 32.500 0.006 0.000 1.444 80 K HN 0.536 nan 8.250 nan 0.000 0.433 81 S N -0.196 115.506 115.700 0.003 0.000 2.570 81 S HA 0.826 5.291 4.470 -0.008 0.000 0.270 81 S C 0.134 174.734 174.600 -0.001 0.000 1.149 81 S CA -0.227 57.974 58.200 0.002 0.000 0.837 81 S CB 1.186 64.387 63.200 0.002 0.000 1.124 81 S HN 1.743 nan 8.310 nan 0.000 0.465 82 G N 1.099 109.899 108.800 -0.001 0.000 2.782 82 G HA2 0.224 4.179 3.960 -0.008 0.000 0.228 82 G HA3 0.224 4.179 3.960 -0.008 0.000 0.228 82 G C -1.347 173.549 174.900 -0.007 0.000 1.372 82 G CA 0.114 45.212 45.100 -0.004 0.000 0.862 82 G HN 1.264 nan 8.290 nan 0.000 0.547 83 E N -1.389 118.804 120.200 -0.011 0.000 2.366 83 E HA 0.810 5.155 4.350 -0.008 0.000 0.278 83 E C -0.068 176.519 176.600 -0.022 0.000 0.923 83 E CA -0.135 56.254 56.400 -0.017 0.000 0.761 83 E CB 2.165 31.856 29.700 -0.014 0.000 1.231 83 E HN 0.918 nan 8.360 nan 0.000 0.443 84 T N -0.325 114.209 114.554 -0.034 0.000 2.693 84 T HA 0.837 5.182 4.350 -0.008 0.000 0.304 84 T C -1.526 173.142 174.700 -0.054 0.000 1.471 84 T CA -0.216 61.862 62.100 -0.037 0.000 0.993 84 T CB 1.493 70.341 68.868 -0.033 0.000 1.554 84 T HN 0.903 nan 8.240 nan 0.000 0.496 85 G N 0.858 109.626 108.800 -0.054 0.000 2.655 85 G HA2 0.597 4.552 3.960 -0.008 0.000 0.296 85 G HA3 0.597 4.552 3.960 -0.008 0.000 0.296 85 G C -1.500 173.360 174.900 -0.066 0.000 1.485 85 G CA -0.259 44.798 45.100 -0.073 0.000 0.869 85 G HN 1.108 nan 8.290 nan 0.000 0.540 86 I N -2.513 118.007 120.570 -0.083 0.000 3.145 86 I HA 0.716 4.882 4.170 -0.008 0.000 0.313 86 I C -0.561 175.490 176.117 -0.110 0.000 1.122 86 I CA -1.365 59.886 61.300 -0.081 0.000 0.987 86 I CB 2.469 40.422 38.000 -0.078 0.000 1.236 86 I HN 0.408 nan 8.210 nan 0.000 0.453 87 E N 2.436 122.573 120.200 -0.105 0.000 2.070 87 E HA 0.184 4.529 4.350 -0.008 0.000 0.282 87 E C -0.912 175.564 176.600 -0.206 0.000 1.104 87 E CA -0.138 56.179 56.400 -0.139 0.000 0.876 87 E CB 0.574 30.219 29.700 -0.091 0.000 1.055 87 E HN 0.459 nan 8.360 nan 0.000 0.401 88 E N 1.461 121.459 120.200 -0.337 0.000 2.343 88 E HA 0.348 4.693 4.350 -0.008 0.000 0.269 88 E C 0.220 176.482 176.600 -0.563 0.000 1.047 88 E CA -0.457 55.685 56.400 -0.430 0.000 0.874 88 E CB 1.287 30.703 29.700 -0.472 0.000 1.033 88 E HN 0.499 nan 8.360 nan 0.000 0.409 89 G N 0.201 108.802 108.800 -0.332 0.000 2.667 89 G HA2 0.534 4.490 3.960 -0.008 0.000 0.310 89 G HA3 0.534 4.490 3.960 -0.008 0.000 0.310 89 G C -1.424 173.511 174.900 0.058 0.000 1.259 89 G CA -0.396 44.618 45.100 -0.143 0.000 1.019 89 G HN 0.610 nan 8.290 nan 0.000 0.496 90 C N 0.420 119.879 119.300 0.265 0.000 2.931 90 C HA 0.394 4.849 4.460 -0.008 0.000 0.370 90 C C 1.453 176.563 174.990 0.200 0.000 1.071 90 C CA -0.688 58.547 59.018 0.361 0.000 1.266 90 C CB 0.084 28.234 27.740 0.684 0.000 1.691 90 C HN 0.732 nan 8.230 nan 0.000 0.511 91 L N 3.179 124.482 121.223 0.133 0.000 2.261 91 L HA -0.043 4.293 4.340 -0.008 0.000 0.216 91 L C 2.150 179.035 176.870 0.024 0.000 1.114 91 L CA 1.417 56.294 54.840 0.062 0.000 0.777 91 L CB -0.307 41.784 42.059 0.055 0.000 0.910 91 L HN 0.779 nan 8.230 nan 0.000 0.440 92 S N -0.534 115.217 115.700 0.085 0.000 2.575 92 S HA 0.274 4.739 4.470 -0.008 0.000 0.215 92 S C 0.930 175.509 174.600 -0.036 0.000 0.966 92 S CA 0.214 58.456 58.200 0.071 0.000 0.911 92 S CB 0.180 63.458 63.200 0.131 0.000 0.780 92 S HN 0.261 nan 8.310 nan 0.000 0.514 93 I N 2.841 123.399 120.570 -0.020 0.000 2.925 93 I HA 0.225 4.390 4.170 -0.008 0.000 0.296 93 I C -2.694 173.406 176.117 -0.029 0.000 1.413 93 I CA -2.186 59.094 61.300 -0.034 0.000 0.932 93 I CB 1.186 39.189 38.000 0.005 0.000 1.873 93 I HN -0.135 nan 8.210 nan 0.000 0.619 94 P HA -0.079 nan 4.420 nan 0.000 0.260 94 P C 0.189 177.475 177.300 -0.023 0.000 1.172 94 P CA 0.942 63.968 63.100 -0.122 0.000 0.760 94 P CB 0.507 32.069 31.700 -0.229 0.000 0.773 95 E N -0.937 119.269 120.200 0.010 0.000 3.170 95 E HA -0.214 4.132 4.350 -0.008 0.000 0.284 95 E C -0.206 176.424 176.600 0.051 0.000 0.967 95 E CA 0.790 57.206 56.400 0.027 0.000 0.919 95 E CB -0.808 28.902 29.700 0.018 0.000 1.469 95 E HN 0.591 nan 8.360 nan 0.000 0.444 96 Q N 0.379 120.235 119.800 0.094 0.000 2.333 96 Q HA 0.560 4.896 4.340 -0.008 0.000 0.267 96 Q C -0.137 175.991 176.000 0.214 0.000 1.012 96 Q CA -0.183 55.708 55.803 0.146 0.000 0.824 96 Q CB 1.779 30.614 28.738 0.162 0.000 1.290 96 Q HN 0.155 nan 8.270 nan 0.000 0.449 97 R N 0.514 121.095 120.500 0.134 0.000 2.744 97 R HA 0.943 5.278 4.340 -0.008 0.000 0.279 97 R C -1.084 175.228 176.300 0.019 0.000 0.977 97 R CA -0.920 55.182 56.100 0.004 0.000 0.906 97 R CB 2.226 32.492 30.300 -0.056 0.000 1.197 97 R HN 0.679 nan 8.270 nan 0.000 0.463 98 A N 1.855 124.601 122.820 -0.125 0.000 2.604 98 A HA 0.438 4.753 4.320 -0.008 0.000 0.295 98 A C -1.712 175.812 177.584 -0.100 0.000 1.067 98 A CA -0.760 51.279 52.037 0.002 0.000 0.683 98 A CB 1.513 20.659 19.000 0.243 0.000 1.281 98 A HN 0.592 nan 8.150 nan 0.000 0.407 99 L N 1.819 123.020 121.223 -0.036 0.000 2.410 99 L HA 0.613 4.948 4.340 -0.008 0.000 0.273 99 L C -0.752 176.098 176.870 -0.034 0.000 1.144 99 L CA 0.477 55.285 54.840 -0.054 0.000 0.863 99 L CB 0.762 42.803 42.059 -0.029 0.000 1.140 99 L HN 0.486 nan 8.230 nan 0.000 0.463 100 V N 6.505 126.361 119.914 -0.095 0.000 2.709 100 V HA 0.492 4.607 4.120 -0.008 0.000 0.308 100 V C -2.249 173.715 176.094 -0.217 0.000 1.062 100 V CA -1.519 60.690 62.300 -0.151 0.000 0.901 100 V CB 2.156 33.841 31.823 -0.231 0.000 1.003 100 V HN 0.734 nan 8.190 nan 0.000 0.425 101 P HA 0.388 nan 4.420 nan 0.000 0.271 101 P C -0.823 176.332 177.300 -0.243 0.000 1.220 101 P CA -0.200 62.802 63.100 -0.164 0.000 0.768 101 P CB 0.458 32.112 31.700 -0.077 0.000 0.848 102 R N 1.718 122.130 120.500 -0.147 0.000 2.774 102 R HA 0.697 5.032 4.340 -0.008 0.000 0.272 102 R C -0.624 175.640 176.300 -0.060 0.000 1.000 102 R CA -1.178 54.850 56.100 -0.121 0.000 0.906 102 R CB 1.740 31.975 30.300 -0.108 0.000 1.227 102 R HN 0.445 nan 8.270 nan 0.000 0.468 103 A N 0.700 123.498 122.820 -0.036 0.000 2.445 103 A HA 0.046 4.361 4.320 -0.008 0.000 0.242 103 A C 1.149 178.722 177.584 -0.019 0.000 1.075 103 A CA 0.144 52.170 52.037 -0.018 0.000 0.777 103 A CB 0.250 19.247 19.000 -0.005 0.000 1.013 103 A HN 0.879 nan 8.150 nan 0.000 0.493 104 E N 0.816 121.008 120.200 -0.014 0.000 2.112 104 E HA -0.031 4.314 4.350 -0.008 0.000 0.190 104 E C -0.016 176.581 176.600 -0.005 0.000 0.979 104 E CA 0.914 57.306 56.400 -0.012 0.000 0.814 104 E CB 0.038 29.731 29.700 -0.010 0.000 0.762 104 E HN 0.638 nan 8.360 nan 0.000 0.460 105 K N 0.464 120.863 120.400 -0.001 0.000 2.422 105 K HA 0.385 4.700 4.320 -0.008 0.000 0.251 105 K C -1.202 175.402 176.600 0.006 0.000 0.933 105 K CA -0.789 55.501 56.287 0.004 0.000 0.798 105 K CB 2.829 35.333 32.500 0.005 0.000 1.238 105 K HN -0.029 nan 8.250 nan 0.000 0.428 106 V N -1.347 118.574 119.914 0.011 0.000 3.007 106 V HA 0.623 4.738 4.120 -0.008 0.000 0.311 106 V C -1.216 174.886 176.094 0.014 0.000 1.120 106 V CA -0.992 61.314 62.300 0.011 0.000 0.980 106 V CB 1.986 33.817 31.823 0.013 0.000 1.033 106 V HN 0.768 nan 8.190 nan 0.000 0.429 107 K N 3.454 123.859 120.400 0.008 0.000 2.463 107 K HA 0.783 5.098 4.320 -0.008 0.000 0.255 107 K C -1.035 175.560 176.600 -0.008 0.000 0.942 107 K CA -0.741 55.550 56.287 0.007 0.000 0.814 107 K CB 1.805 34.309 32.500 0.005 0.000 1.122 107 K HN 0.980 nan 8.250 nan 0.000 0.425 108 I N -0.278 120.281 120.570 -0.018 0.000 3.002 108 I HA 0.646 4.811 4.170 -0.008 0.000 0.310 108 I C -1.133 174.908 176.117 -0.127 0.000 1.087 108 I CA -1.296 59.969 61.300 -0.058 0.000 1.017 108 I CB 2.208 40.176 38.000 -0.053 0.000 1.226 108 I HN 0.562 nan 8.210 nan 0.000 0.443 109 R N 2.466 122.861 120.500 -0.175 0.000 2.686 109 R HA 0.904 5.239 4.340 -0.008 0.000 0.286 109 R C -1.362 174.715 176.300 -0.373 0.000 0.969 109 R CA -0.386 55.545 56.100 -0.282 0.000 0.898 109 R CB 2.186 32.386 30.300 -0.168 0.000 1.183 109 R HN 1.063 nan 8.270 nan 0.000 0.456 110 A N 3.432 125.866 122.820 -0.644 0.000 2.493 110 A HA 0.507 4.822 4.320 -0.008 0.000 0.300 110 A C -1.828 175.528 177.584 -0.379 0.000 1.152 110 A CA -0.803 50.963 52.037 -0.451 0.000 0.643 110 A CB 1.057 19.822 19.000 -0.391 0.000 1.316 110 A HN 0.555 nan 8.150 nan 0.000 0.469 111 L N 1.478 122.666 121.223 -0.059 0.000 2.322 111 L HA 0.447 4.782 4.340 -0.008 0.000 0.279 111 L C -0.100 176.988 176.870 0.363 0.000 1.036 111 L CA -0.895 54.028 54.840 0.138 0.000 0.807 111 L CB 1.497 43.608 42.059 0.088 0.000 1.226 111 L HN 0.976 nan 8.230 nan 0.000 0.433 112 D N 1.264 121.927 120.400 0.438 0.000 2.511 112 D HA 0.077 4.712 4.640 -0.008 0.000 0.276 112 D C 0.920 177.312 176.300 0.153 0.000 1.220 112 D CA -0.556 53.617 54.000 0.288 0.000 1.077 112 D CB 0.561 41.390 40.800 0.049 0.000 1.126 112 D HN 0.380 nan 8.370 nan 0.000 0.583 113 R N -0.923 119.637 120.500 0.100 0.000 2.193 113 R HA -0.097 4.238 4.340 -0.008 0.000 0.229 113 R C 0.190 176.530 176.300 0.066 0.000 1.110 113 R CA 1.097 57.250 56.100 0.088 0.000 0.988 113 R CB -0.066 30.284 30.300 0.083 0.000 0.871 113 R HN 0.409 nan 8.270 nan 0.000 0.458 114 D N -0.964 119.471 120.400 0.058 0.000 2.339 114 D HA 0.099 4.734 4.640 -0.008 0.000 0.217 114 D C 0.837 177.171 176.300 0.057 0.000 1.050 114 D CA 0.876 54.904 54.000 0.046 0.000 0.856 114 D CB 0.781 41.601 40.800 0.032 0.000 0.922 114 D HN 0.467 nan 8.370 nan 0.000 0.518 115 G N 1.968 110.814 108.800 0.077 0.000 2.148 115 G HA2 -0.319 3.636 3.960 -0.008 0.000 0.254 115 G HA3 -0.319 3.636 3.960 -0.008 0.000 0.254 115 G C 0.408 175.361 174.900 0.088 0.000 0.981 115 G CA 0.258 45.404 45.100 0.076 0.000 0.670 115 G HN 0.377 nan 8.290 nan 0.000 0.528 116 K N 1.467 121.934 120.400 0.112 0.000 2.234 116 K HA 0.470 4.785 4.320 -0.008 0.000 0.282 116 K C -2.053 174.662 176.600 0.192 0.000 1.039 116 K CA -1.966 54.394 56.287 0.121 0.000 0.928 116 K CB 1.407 33.969 32.500 0.103 0.000 1.039 116 K HN 0.082 nan 8.250 nan 0.000 0.470 117 P HA 0.125 nan 4.420 nan 0.000 0.275 117 P C -1.094 176.335 177.300 0.215 0.000 1.228 117 P CA -0.087 63.077 63.100 0.106 0.000 0.786 117 P CB 0.256 31.976 31.700 0.032 0.000 0.927 118 F N -1.617 118.344 119.950 0.018 0.000 2.668 118 F HA 0.635 5.157 4.527 -0.008 0.000 0.309 118 F C -1.124 174.687 175.800 0.018 0.000 1.117 118 F CA -1.223 56.788 58.000 0.018 0.000 0.951 118 F CB 1.488 40.501 39.000 0.021 0.000 1.323 118 F HN 0.161 nan 8.300 nan 0.000 0.451 119 E N 1.753 122.030 120.200 0.129 0.000 2.227 119 E HA 0.669 5.014 4.350 -0.008 0.000 0.268 119 E C -1.913 174.797 176.600 0.184 0.000 0.907 119 E CA -1.187 55.227 56.400 0.024 0.000 0.786 119 E CB 2.955 32.670 29.700 0.024 0.000 1.191 119 E HN 0.657 nan 8.360 nan 0.000 0.411 120 L N 1.504 122.795 121.223 0.114 0.000 2.438 120 L HA 0.356 4.691 4.340 -0.008 0.000 0.270 120 L C -1.376 175.544 176.870 0.083 0.000 0.972 120 L CA -0.228 54.709 54.840 0.162 0.000 0.831 120 L CB 1.917 44.132 42.059 0.260 0.000 1.273 120 L HN 0.464 nan 8.230 nan 0.000 0.405 121 E N 3.911 124.152 120.200 0.068 0.000 2.134 121 E HA 0.739 5.085 4.350 -0.008 0.000 0.278 121 E C -0.952 175.676 176.600 0.046 0.000 0.959 121 E CA -0.644 55.782 56.400 0.044 0.000 0.783 121 E CB 1.668 31.388 29.700 0.035 0.000 1.095 121 E HN 0.749 nan 8.360 nan 0.000 0.399 122 A N 3.547 126.390 122.820 0.039 0.000 2.413 122 A HA 0.655 4.970 4.320 -0.008 0.000 0.307 122 A C -1.115 176.482 177.584 0.023 0.000 1.087 122 A CA -0.785 51.273 52.037 0.036 0.000 0.750 122 A CB 1.213 20.239 19.000 0.043 0.000 1.296 122 A HN 0.681 nan 8.150 nan 0.000 0.423 123 D N -0.641 119.770 120.400 0.018 0.000 2.744 123 D HA 0.712 5.347 4.640 -0.008 0.000 0.304 123 D C 0.625 176.928 176.300 0.005 0.000 1.179 123 D CA 0.134 54.140 54.000 0.009 0.000 1.024 123 D CB 0.096 40.901 40.800 0.007 0.000 1.453 123 D HN 1.699 nan 8.370 nan 0.000 0.529 124 G N -0.573 108.226 108.800 -0.001 0.000 2.574 124 G HA2 -0.289 3.667 3.960 -0.008 0.000 0.282 124 G HA3 -0.289 3.667 3.960 -0.008 0.000 0.282 124 G C 0.695 175.589 174.900 -0.010 0.000 1.257 124 G CA 0.466 45.562 45.100 -0.006 0.000 0.956 124 G HN 1.013 nan 8.290 nan 0.000 0.560 125 L N -0.379 120.837 121.223 -0.012 0.000 2.042 125 L HA 0.036 4.371 4.340 -0.008 0.000 0.210 125 L C 2.695 179.559 176.870 -0.010 0.000 1.076 125 L CA 3.077 57.906 54.840 -0.018 0.000 0.749 125 L CB -0.748 41.301 42.059 -0.017 0.000 0.893 125 L HN 0.824 nan 8.230 nan 0.000 0.432 126 L N -0.076 121.149 121.223 0.004 0.000 2.017 126 L HA -0.101 4.234 4.340 -0.008 0.000 0.208 126 L C 2.533 179.414 176.870 0.019 0.000 1.073 126 L CA 2.159 57.009 54.840 0.017 0.000 0.745 126 L CB -1.257 40.820 42.059 0.029 0.000 0.894 126 L HN 0.288 nan 8.230 nan 0.000 0.432 127 A N -0.298 122.531 122.820 0.014 0.000 1.908 127 A HA -0.211 4.104 4.320 -0.008 0.000 0.218 127 A C 2.292 179.881 177.584 0.009 0.000 1.181 127 A CA 2.211 54.257 52.037 0.014 0.000 0.627 127 A CB -0.925 18.079 19.000 0.007 0.000 0.818 127 A HN 0.539 nan 8.150 nan 0.000 0.445 128 I N -1.029 119.538 120.570 -0.004 0.000 2.226 128 I HA -0.297 3.868 4.170 -0.008 0.000 0.245 128 I C 2.717 178.842 176.117 0.014 0.000 1.100 128 I CA 1.328 62.621 61.300 -0.012 0.000 1.374 128 I CB -0.422 37.556 38.000 -0.037 0.000 1.057 128 I HN 0.577 nan 8.210 nan 0.000 0.413 129 C N 1.247 120.547 119.300 0.001 0.000 2.453 129 C HA -0.133 4.322 4.460 -0.008 0.000 0.277 129 C C 2.760 177.788 174.990 0.063 0.000 1.262 129 C CA 0.657 59.676 59.018 0.001 0.000 1.718 129 C CB -0.872 26.852 27.740 -0.027 0.000 2.031 129 C HN 0.408 nan 8.230 nan 0.000 0.480 130 I N 0.588 121.190 120.570 0.053 0.000 2.194 130 I HA -0.301 3.865 4.170 -0.008 0.000 0.246 130 I C 2.764 178.929 176.117 0.079 0.000 1.093 130 I CA 1.973 63.313 61.300 0.066 0.000 1.355 130 I CB -0.557 37.475 38.000 0.054 0.000 1.046 130 I HN 0.524 nan 8.210 nan 0.000 0.413 131 Q N -0.654 119.187 119.800 0.069 0.000 2.079 131 Q HA -0.276 4.059 4.340 -0.008 0.000 0.200 131 Q C 2.132 178.187 176.000 0.093 0.000 0.974 131 Q CA 1.884 57.724 55.803 0.062 0.000 0.840 131 Q CB -0.322 28.433 28.738 0.028 0.000 0.898 131 Q HN 0.604 nan 8.270 nan 0.000 0.430 132 H N 0.538 119.610 119.070 0.002 0.000 2.352 132 H HA -0.125 4.427 4.556 -0.007 0.000 0.299 132 H C 1.782 177.124 175.328 0.024 0.000 1.097 132 H CA 1.565 57.614 56.048 0.002 0.000 1.311 132 H CB 0.404 30.171 29.762 0.008 0.000 1.377 132 H HN 0.125 nan 8.280 nan 0.000 0.504 133 E N 0.297 120.686 120.200 0.315 0.000 2.107 133 E HA -0.136 4.209 4.350 -0.008 0.000 0.191 133 E C 2.354 179.062 176.600 0.180 0.000 0.982 133 E CA 0.906 57.492 56.400 0.311 0.000 0.809 133 E CB -0.226 29.594 29.700 0.200 0.000 0.756 133 E HN 0.642 nan 8.360 nan 0.000 0.459 134 M N 0.821 120.487 119.600 0.110 0.000 2.213 134 M HA -0.161 4.314 4.480 -0.008 0.000 0.263 134 M C 1.486 177.818 176.300 0.054 0.000 1.062 134 M CA 1.163 56.507 55.300 0.073 0.000 1.105 134 M CB -0.167 32.464 32.600 0.051 0.000 1.385 134 M HN -0.092 nan 8.290 nan 0.000 0.417 135 D N -0.544 119.866 120.400 0.017 0.000 2.144 135 D HA -0.162 4.473 4.640 -0.008 0.000 0.199 135 D C 1.926 178.202 176.300 -0.040 0.000 0.984 135 D CA 1.138 55.118 54.000 -0.034 0.000 0.834 135 D CB -0.407 40.337 40.800 -0.094 0.000 0.955 135 D HN 0.369 nan 8.370 nan 0.000 0.465 136 H N 0.304 119.375 119.070 0.002 0.000 2.353 136 H HA -0.061 4.490 4.556 -0.009 0.000 0.298 136 H C 2.254 177.597 175.328 0.024 0.000 1.103 136 H CA 0.737 56.791 56.048 0.010 0.000 1.293 136 H CB -0.335 29.448 29.762 0.036 0.000 1.372 136 H HN 0.217 nan 8.280 nan 0.000 0.501 137 L N 0.932 122.249 121.223 0.157 0.000 2.353 137 L HA -0.090 4.245 4.340 -0.008 0.000 0.220 137 L C 1.784 178.697 176.870 0.072 0.000 1.133 137 L CA 0.746 55.647 54.840 0.101 0.000 0.798 137 L CB -0.132 41.970 42.059 0.073 0.000 0.922 137 L HN 0.134 nan 8.230 nan 0.000 0.445 138 V N -3.967 115.977 119.914 0.051 0.000 3.121 138 V HA 0.531 4.646 4.120 -0.008 0.000 0.344 138 V C 1.090 177.190 176.094 0.010 0.000 1.390 138 V CA 0.078 62.392 62.300 0.023 0.000 1.177 138 V CB -0.276 31.551 31.823 0.007 0.000 1.163 138 V HN 0.390 nan 8.190 nan 0.000 0.484 139 G N 0.788 109.610 108.800 0.036 0.000 2.176 139 G HA2 -0.314 3.641 3.960 -0.008 0.000 0.252 139 G HA3 -0.314 3.641 3.960 -0.008 0.000 0.252 139 G C 0.038 174.927 174.900 -0.018 0.000 1.024 139 G CA 0.753 45.868 45.100 0.025 0.000 0.755 139 G HN 0.856 nan 8.290 nan 0.000 0.507 140 K N -0.218 120.154 120.400 -0.047 0.000 2.221 140 K HA 0.784 5.099 4.320 -0.008 0.000 0.258 140 K C 0.207 176.692 176.600 -0.192 0.000 0.944 140 K CA -0.981 55.236 56.287 -0.116 0.000 0.823 140 K CB 0.816 33.245 32.500 -0.119 0.000 1.113 140 K HN 0.173 nan 8.250 nan 0.000 0.431 141 L N 4.629 125.733 121.223 -0.197 0.000 2.319 141 L HA 0.422 4.757 4.340 -0.008 0.000 0.267 141 L C 0.985 177.752 176.870 -0.172 0.000 1.011 141 L CA -0.993 53.690 54.840 -0.261 0.000 0.818 141 L CB 1.143 43.072 42.059 -0.218 0.000 1.316 141 L HN 0.787 nan 8.230 nan 0.000 0.432 142 F N 0.763 120.637 119.950 -0.128 0.000 2.269 142 F HA -0.156 4.367 4.527 -0.005 0.000 0.301 142 F C 2.077 177.972 175.800 0.159 0.000 1.082 142 F CA 0.993 59.036 58.000 0.073 0.000 1.360 142 F CB -0.598 38.413 39.000 0.018 0.000 1.041 142 F HN 0.518 nan 8.300 nan 0.000 0.512 143 M N -0.354 118.919 119.600 -0.545 0.000 2.549 143 M HA -0.043 4.432 4.480 -0.008 0.000 0.260 143 M C 0.566 176.805 176.300 -0.102 0.000 1.076 143 M CA 1.626 56.738 55.300 -0.312 0.000 1.090 143 M CB -0.846 31.491 32.600 -0.439 0.000 1.418 143 M HN -0.040 nan 8.290 nan 0.000 0.486 144 D N 0.518 120.839 120.400 -0.132 0.000 2.312 144 D HA -0.072 4.563 4.640 -0.008 0.000 0.211 144 D C 1.159 177.316 176.300 -0.238 0.000 0.964 144 D CA 1.191 55.066 54.000 -0.209 0.000 0.877 144 D CB -0.328 40.283 40.800 -0.316 0.000 0.924 144 D HN 0.579 nan 8.370 nan 0.000 0.515 145 Y N 0.117 120.414 120.300 -0.006 0.000 2.511 145 Y HA 0.184 4.731 4.550 -0.005 0.000 0.279 145 Y C 1.088 177.003 175.900 0.024 0.000 1.157 145 Y CA -0.014 58.096 58.100 0.016 0.000 1.300 145 Y CB 0.162 38.648 38.460 0.044 0.000 1.052 145 Y HN -0.155 nan 8.280 nan 0.000 0.529 146 L N -0.528 120.777 121.223 0.136 0.000 2.387 146 L HA 0.357 4.692 4.340 -0.008 0.000 0.266 146 L C 0.754 177.648 176.870 0.040 0.000 1.059 146 L CA -1.161 53.737 54.840 0.098 0.000 0.801 146 L CB 0.885 43.004 42.059 0.100 0.000 1.223 146 L HN -0.047 nan 8.230 nan 0.000 0.456 147 S N -0.079 115.642 115.700 0.036 0.000 2.584 147 S HA 0.147 4.613 4.470 -0.008 0.000 0.270 147 S C -1.958 172.643 174.600 0.002 0.000 1.346 147 S CA -0.874 57.336 58.200 0.016 0.000 1.018 147 S CB 0.840 64.050 63.200 0.018 0.000 0.899 147 S HN 0.405 nan 8.310 nan 0.000 0.542 148 P HA -0.119 nan 4.420 nan 0.000 0.216 148 P C 1.663 178.958 177.300 -0.010 0.000 1.150 148 P CA 0.601 63.692 63.100 -0.015 0.000 0.843 148 P CB -0.038 31.653 31.700 -0.015 0.000 0.787 149 L N 0.063 121.284 121.223 -0.002 0.000 2.017 149 L HA -0.156 4.180 4.340 -0.008 0.000 0.208 149 L C 1.923 178.795 176.870 0.004 0.000 1.073 149 L CA 2.033 56.873 54.840 0.001 0.000 0.745 149 L CB -1.083 40.979 42.059 0.005 0.000 0.894 149 L HN -0.176 nan 8.230 nan 0.000 0.432 150 K N -0.902 119.505 120.400 0.010 0.000 2.148 150 K HA -0.161 4.154 4.320 -0.008 0.000 0.204 150 K C 2.068 178.672 176.600 0.007 0.000 1.050 150 K CA 1.613 57.911 56.287 0.019 0.000 0.942 150 K CB -0.133 32.388 32.500 0.036 0.000 0.724 150 K HN 0.553 nan 8.250 nan 0.000 0.446 151 Q N 0.605 120.399 119.800 -0.009 0.000 2.084 151 Q HA -0.222 4.114 4.340 -0.008 0.000 0.202 151 Q C 2.251 178.233 176.000 -0.030 0.000 0.978 151 Q CA 1.353 57.135 55.803 -0.035 0.000 0.844 151 Q CB -0.072 28.636 28.738 -0.050 0.000 0.898 151 Q HN 0.359 nan 8.270 nan 0.000 0.426 152 Q N 1.179 120.968 119.800 -0.018 0.000 2.030 152 Q HA -0.217 4.118 4.340 -0.008 0.000 0.204 152 Q C 2.043 178.039 176.000 -0.008 0.000 0.986 152 Q CA 1.435 57.230 55.803 -0.014 0.000 0.843 152 Q CB 0.063 28.796 28.738 -0.009 0.000 0.904 152 Q HN 0.278 nan 8.270 nan 0.000 0.420 153 R N -0.079 120.421 120.500 -0.001 0.000 2.081 153 R HA -0.106 4.229 4.340 -0.008 0.000 0.235 153 R C 2.390 178.693 176.300 0.005 0.000 1.131 153 R CA 1.562 57.665 56.100 0.005 0.000 0.960 153 R CB -0.318 29.989 30.300 0.013 0.000 0.856 153 R HN 0.377 nan 8.270 nan 0.000 0.436 154 I N 0.483 121.053 120.570 0.000 0.000 2.179 154 I HA -0.294 3.871 4.170 -0.008 0.000 0.242 154 I C 2.413 178.521 176.117 -0.016 0.000 1.088 154 I CA 1.437 62.735 61.300 -0.004 0.000 1.357 154 I CB -0.237 37.746 38.000 -0.029 0.000 1.051 154 I HN 0.143 nan 8.210 nan 0.000 0.409 155 R N 0.437 120.922 120.500 -0.024 0.000 2.091 155 R HA -0.203 4.132 4.340 -0.008 0.000 0.238 155 R C 2.299 178.596 176.300 -0.005 0.000 1.136 155 R CA 1.428 57.516 56.100 -0.020 0.000 0.959 155 R CB -0.377 29.910 30.300 -0.022 0.000 0.856 155 R HN 0.512 nan 8.270 nan 0.000 0.437 156 Q N 0.500 120.299 119.800 -0.002 0.000 2.119 156 Q HA -0.129 4.206 4.340 -0.008 0.000 0.201 156 Q C 1.910 177.914 176.000 0.008 0.000 0.972 156 Q CA 1.286 57.092 55.803 0.004 0.000 0.847 156 Q CB 0.014 28.754 28.738 0.004 0.000 0.903 156 Q HN 0.323 nan 8.270 nan 0.000 0.433 157 K N 0.079 120.484 120.400 0.008 0.000 2.103 157 K HA -0.073 4.242 4.320 -0.008 0.000 0.204 157 K C 2.114 178.722 176.600 0.012 0.000 1.052 157 K CA 1.094 57.389 56.287 0.013 0.000 0.945 157 K CB 0.011 32.521 32.500 0.017 0.000 0.722 157 K HN 0.013 nan 8.250 nan 0.000 0.443 158 V N 1.969 121.887 119.914 0.007 0.000 2.307 158 V HA -0.220 3.896 4.120 -0.008 0.000 0.245 158 V C 2.003 178.111 176.094 0.024 0.000 1.045 158 V CA 1.737 64.040 62.300 0.005 0.000 1.024 158 V CB -0.412 31.404 31.823 -0.012 0.000 0.651 158 V HN 0.319 nan 8.190 nan 0.000 0.449 159 E N 0.049 120.262 120.200 0.022 0.000 2.085 159 E HA -0.288 4.057 4.350 -0.008 0.000 0.194 159 E C 2.262 178.879 176.600 0.028 0.000 0.994 159 E CA 1.468 57.885 56.400 0.029 0.000 0.801 159 E CB -0.175 29.536 29.700 0.019 0.000 0.743 159 E HN 0.508 nan 8.360 nan 0.000 0.453 160 K N 0.916 121.329 120.400 0.022 0.000 2.211 160 K HA -0.086 4.230 4.320 -0.008 0.000 0.203 160 K C 2.088 178.703 176.600 0.025 0.000 1.050 160 K CA 0.444 56.744 56.287 0.021 0.000 0.945 160 K CB 0.064 32.574 32.500 0.016 0.000 0.732 160 K HN 0.117 nan 8.250 nan 0.000 0.451 161 L N 0.603 121.844 121.223 0.029 0.000 2.179 161 L HA -0.098 4.237 4.340 -0.008 0.000 0.208 161 L C 1.215 178.114 176.870 0.049 0.000 1.096 161 L CA 1.232 56.092 54.840 0.033 0.000 0.779 161 L CB 0.010 42.085 42.059 0.027 0.000 0.922 161 L HN 0.183 nan 8.230 nan 0.000 0.443 162 D N -0.443 119.995 120.400 0.063 0.000 2.355 162 D HA -0.058 4.577 4.640 -0.008 0.000 0.218 162 D C 1.953 178.283 176.300 0.050 0.000 1.004 162 D CA 0.422 54.471 54.000 0.082 0.000 0.880 162 D CB 0.241 41.112 40.800 0.118 0.000 0.911 162 D HN 0.386 nan 8.370 nan 0.000 0.528 163 R N -0.107 120.416 120.500 0.038 0.000 2.161 163 R HA 0.129 4.464 4.340 -0.008 0.000 0.213 163 R C 1.149 177.464 176.300 0.024 0.000 1.055 163 R CA 0.227 56.343 56.100 0.026 0.000 0.996 163 R CB 0.309 30.622 30.300 0.021 0.000 0.901 163 R HN 0.107 nan 8.270 nan 0.000 0.456 164 L N 0.000 121.239 121.223 0.027 0.000 2.949 164 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 164 L CA 0.000 54.854 54.840 0.024 0.000 0.813 164 L CB 0.000 42.074 42.059 0.024 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502