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 3cex_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXKVTQLSSE TLDRAHERFE ETLAQXTVAE ANTXPAPLIK SVTWLXWHTA DATA SEQUENCE RELDLQISAL NHSDPLWLSQ HWTEKFALDL PDETEDWHHT PEEAAKVVVA DATA SEQUENCE EKQLLSDYLA ASVALTKSYL DQIKEEQLSD VIDKNWTPPV TRQVRLVSAI DATA SEQUENCE DDAVXHSGQA VYTRRLVIGK 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.578 177.584 -0.009 0.000 1.274 0 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 0 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 3 V N -1.853 118.051 119.914 -0.017 0.000 3.026 3 V HA -0.171 3.951 4.120 0.003 0.000 0.265 3 V C 1.390 177.475 176.094 -0.014 0.000 1.121 3 V CA 2.148 64.439 62.300 -0.015 0.000 1.142 3 V CB -1.060 30.754 31.823 -0.015 0.000 0.730 3 V HN 0.961 nan 8.190 nan 0.000 0.503 4 T N -3.504 111.042 114.554 -0.015 0.000 3.060 4 T HA 0.069 4.421 4.350 0.003 0.000 0.249 4 T C 1.641 176.337 174.700 -0.007 0.000 1.079 4 T CA 0.743 62.837 62.100 -0.010 0.000 1.013 4 T CB 0.267 69.129 68.868 -0.010 0.000 0.975 4 T HN 0.484 nan 8.240 nan 0.000 0.518 5 Q N 1.901 121.696 119.800 -0.008 0.000 2.030 5 Q HA 0.009 4.351 4.340 0.003 0.000 0.204 5 Q C 2.022 178.020 176.000 -0.003 0.000 0.986 5 Q CA 1.710 57.509 55.803 -0.005 0.000 0.843 5 Q CB -0.922 27.812 28.738 -0.006 0.000 0.904 5 Q HN 0.634 nan 8.270 nan 0.000 0.420 6 L N -0.170 121.050 121.223 -0.005 0.000 2.131 6 L HA -0.136 4.206 4.340 0.003 0.000 0.210 6 L C 2.408 179.276 176.870 -0.005 0.000 1.092 6 L CA 1.207 56.044 54.840 -0.005 0.000 0.759 6 L CB -0.531 41.523 42.059 -0.008 0.000 0.903 6 L HN 0.180 nan 8.230 nan 0.000 0.435 7 S N -0.708 114.989 115.700 -0.006 0.000 2.368 7 S HA -0.196 4.276 4.470 0.003 0.000 0.225 7 S C 2.239 176.838 174.600 -0.002 0.000 1.030 7 S CA 1.619 59.816 58.200 -0.006 0.000 0.999 7 S CB -0.149 63.047 63.200 -0.008 0.000 0.844 7 S HN 0.380 nan 8.310 nan 0.000 0.459 8 S N 1.133 116.835 115.700 0.002 0.000 2.368 8 S HA -0.148 4.324 4.470 0.003 0.000 0.225 8 S C 1.800 176.408 174.600 0.013 0.000 1.030 8 S CA 1.269 59.473 58.200 0.007 0.000 0.999 8 S CB -0.308 62.897 63.200 0.008 0.000 0.844 8 S HN 0.566 nan 8.310 nan 0.000 0.459 9 E N -0.145 120.061 120.200 0.010 0.000 2.150 9 E HA -0.077 4.275 4.350 0.003 0.000 0.193 9 E C 2.091 178.699 176.600 0.014 0.000 0.985 9 E CA 1.480 57.888 56.400 0.013 0.000 0.814 9 E CB -0.286 29.418 29.700 0.007 0.000 0.752 9 E HN 0.497 nan 8.360 nan 0.000 0.466 10 T N 1.733 116.291 114.554 0.007 0.000 2.746 10 T HA -0.138 4.214 4.350 0.003 0.000 0.267 10 T C 1.839 176.548 174.700 0.015 0.000 1.039 10 T CA 0.764 62.866 62.100 0.004 0.000 1.142 10 T CB -0.185 68.680 68.868 -0.005 0.000 0.866 10 T HN 0.041 nan 8.240 nan 0.000 0.444 11 L N 1.701 122.935 121.223 0.018 0.000 2.046 11 L HA -0.068 4.274 4.340 0.003 0.000 0.208 11 L C 1.791 178.703 176.870 0.070 0.000 1.077 11 L CA 1.809 56.666 54.840 0.029 0.000 0.747 11 L CB -0.733 41.329 42.059 0.004 0.000 0.896 11 L HN 0.059 nan 8.230 nan 0.000 0.432 12 D N -0.586 119.856 120.400 0.070 0.000 2.149 12 D HA -0.165 4.477 4.640 0.003 0.000 0.198 12 D C 2.211 178.566 176.300 0.092 0.000 0.990 12 D CA 0.797 54.859 54.000 0.103 0.000 0.839 12 D CB -0.110 40.730 40.800 0.066 0.000 0.948 12 D HN 0.276 nan 8.370 nan 0.000 0.460 13 R N 0.814 121.346 120.500 0.052 0.000 2.081 13 R HA -0.007 4.335 4.340 0.003 0.000 0.235 13 R C 2.205 178.528 176.300 0.039 0.000 1.131 13 R CA 1.066 57.184 56.100 0.030 0.000 0.960 13 R CB -1.065 29.237 30.300 0.005 0.000 0.856 13 R HN 0.176 nan 8.270 nan 0.000 0.436 14 A N 0.365 123.221 122.820 0.061 0.000 1.902 14 A HA -0.198 4.124 4.320 0.003 0.000 0.217 14 A C 2.152 179.875 177.584 0.233 0.000 1.181 14 A CA 1.620 53.699 52.037 0.069 0.000 0.623 14 A CB -0.811 18.249 19.000 0.099 0.000 0.818 14 A HN 0.522 nan 8.150 nan 0.000 0.443 15 H N -0.332 118.822 119.070 0.140 0.000 2.321 15 H HA -0.141 4.417 4.556 0.003 0.000 0.300 15 H C 2.098 177.512 175.328 0.143 0.000 1.087 15 H CA 1.543 57.693 56.048 0.169 0.000 1.319 15 H CB 0.088 29.894 29.762 0.074 0.000 1.379 15 H HN 0.640 nan 8.280 nan 0.000 0.501 16 E N 0.356 120.602 120.200 0.077 0.000 2.058 16 E HA -0.244 4.108 4.350 0.003 0.000 0.194 16 E C 2.438 179.056 176.600 0.031 0.000 0.997 16 E CA 1.123 57.514 56.400 -0.016 0.000 0.801 16 E CB -0.143 29.547 29.700 -0.017 0.000 0.746 16 E HN 0.416 nan 8.360 nan 0.000 0.450 17 R N 0.273 120.787 120.500 0.023 0.000 2.081 17 R HA -0.172 4.170 4.340 0.003 0.000 0.235 17 R C 2.036 178.329 176.300 -0.011 0.000 1.131 17 R CA 1.341 57.418 56.100 -0.039 0.000 0.960 17 R CB -0.245 29.975 30.300 -0.133 0.000 0.856 17 R HN 0.082 nan 8.270 nan 0.000 0.436 18 F N 1.604 121.598 119.950 0.073 0.000 2.075 18 F HA -0.171 4.358 4.527 0.003 0.000 0.297 18 F C 2.593 178.438 175.800 0.074 0.000 1.113 18 F CA 1.488 59.541 58.000 0.089 0.000 1.218 18 F CB -0.413 38.657 39.000 0.117 0.000 0.984 18 F HN 0.048 nan 8.300 nan 0.000 0.472 19 E N 0.359 120.713 120.200 0.256 0.000 2.085 19 E HA -0.214 4.138 4.350 0.003 0.000 0.194 19 E C 2.118 178.774 176.600 0.094 0.000 0.994 19 E CA 1.416 57.895 56.400 0.132 0.000 0.801 19 E CB -0.487 29.229 29.700 0.027 0.000 0.743 19 E HN 0.559 nan 8.360 nan 0.000 0.453 20 E N -0.064 120.178 120.200 0.070 0.000 2.110 20 E HA -0.110 4.242 4.350 0.003 0.000 0.193 20 E C 2.055 178.693 176.600 0.063 0.000 0.988 20 E CA 1.320 57.749 56.400 0.048 0.000 0.804 20 E CB -0.047 29.669 29.700 0.026 0.000 0.745 20 E HN 0.138 nan 8.360 nan 0.000 0.458 21 T N 1.345 115.950 114.554 0.084 0.000 2.770 21 T HA -0.112 4.240 4.350 0.003 0.000 0.263 21 T C 1.799 176.566 174.700 0.113 0.000 1.039 21 T CA 0.652 62.810 62.100 0.096 0.000 1.142 21 T CB -0.194 68.740 68.868 0.109 0.000 0.868 21 T HN 0.026 nan 8.240 nan 0.000 0.435 22 L N 1.561 122.870 121.223 0.142 0.000 2.083 22 L HA 0.069 4.411 4.340 0.003 0.000 0.209 22 L C 2.536 179.462 176.870 0.092 0.000 1.083 22 L CA 1.701 56.619 54.840 0.130 0.000 0.752 22 L CB -0.902 41.245 42.059 0.145 0.000 0.899 22 L HN 0.228 nan 8.230 nan 0.000 0.433 23 A N -1.364 121.503 122.820 0.078 0.000 2.076 23 A HA -0.151 4.171 4.320 0.003 0.000 0.220 23 A C 1.441 179.056 177.584 0.052 0.000 1.160 23 A CA 0.961 53.032 52.037 0.058 0.000 0.653 23 A CB -0.458 18.570 19.000 0.046 0.000 0.801 23 A HN 0.631 nan 8.150 nan 0.000 0.455 27 V N 1.289 121.229 119.914 0.044 0.000 2.427 27 V HA 0.116 4.238 4.120 0.003 0.000 0.248 27 V C 2.867 178.991 176.094 0.050 0.000 1.051 27 V CA 2.916 65.245 62.300 0.048 0.000 1.048 27 V CB -1.140 30.705 31.823 0.036 0.000 0.666 27 V HN 1.136 nan 8.190 nan 0.000 0.456 28 A N -0.563 122.282 122.820 0.041 0.000 1.902 28 A HA -0.255 4.067 4.320 0.003 0.000 0.217 28 A C 2.041 179.654 177.584 0.048 0.000 1.181 28 A CA 2.031 54.092 52.037 0.040 0.000 0.623 28 A CB -0.555 18.463 19.000 0.031 0.000 0.818 28 A HN 0.695 nan 8.150 nan 0.000 0.443 29 E N -0.338 119.892 120.200 0.050 0.000 2.051 29 E HA -0.101 4.251 4.350 0.003 0.000 0.192 29 E C 2.343 178.988 176.600 0.075 0.000 0.991 29 E CA 0.940 57.374 56.400 0.056 0.000 0.799 29 E CB -0.304 29.428 29.700 0.052 0.000 0.748 29 E HN 0.613 nan 8.360 nan 0.000 0.449 30 A N 1.746 124.616 122.820 0.085 0.000 1.940 30 A HA -0.193 4.130 4.320 0.003 0.000 0.219 30 A C 1.752 179.409 177.584 0.122 0.000 1.176 30 A CA 1.402 53.506 52.037 0.111 0.000 0.631 30 A CB -0.390 18.677 19.000 0.111 0.000 0.814 30 A HN 0.136 nan 8.150 nan 0.000 0.446 31 N N -0.137 118.622 118.700 0.099 0.000 2.515 31 N HA -0.007 4.735 4.740 0.003 0.000 0.185 31 N C 0.367 175.930 175.510 0.088 0.000 1.109 31 N CA 0.731 53.840 53.050 0.098 0.000 0.903 31 N CB -0.244 38.286 38.487 0.072 0.000 0.969 31 N HN 0.454 nan 8.380 nan 0.000 0.450 35 A N 0.549 123.362 122.820 -0.012 0.000 2.610 35 A HA 0.625 4.947 4.320 0.003 0.000 0.291 35 A C -2.546 175.016 177.584 -0.038 0.000 1.086 35 A CA -0.635 51.389 52.037 -0.022 0.000 0.677 35 A CB 0.821 19.810 19.000 -0.018 0.000 1.278 35 A HN -0.238 nan 8.150 nan 0.000 0.414 36 P HA -0.064 nan 4.420 nan 0.000 0.216 36 P C 0.848 178.097 177.300 -0.086 0.000 1.150 36 P CA 1.220 64.283 63.100 -0.062 0.000 0.837 36 P CB 0.096 31.765 31.700 -0.051 0.000 0.786 37 L N -2.063 119.117 121.223 -0.072 0.000 2.607 37 L HA 0.158 4.500 4.340 0.003 0.000 0.228 37 L C 0.360 177.182 176.870 -0.081 0.000 1.123 37 L CA -0.184 54.606 54.840 -0.084 0.000 0.890 37 L CB -0.003 42.023 42.059 -0.055 0.000 1.103 37 L HN -0.099 nan 8.230 nan 0.000 0.468 38 I N 1.337 121.868 120.570 -0.064 0.000 2.354 38 I HA 0.276 4.448 4.170 0.003 0.000 0.286 38 I C 0.146 176.231 176.117 -0.052 0.000 1.007 38 I CA -0.477 60.804 61.300 -0.032 0.000 1.167 38 I CB 1.197 39.201 38.000 0.008 0.000 1.320 38 I HN -0.004 nan 8.210 nan 0.000 0.458 39 K N 3.683 124.041 120.400 -0.071 0.000 2.126 39 K HA 0.298 4.620 4.320 0.003 0.000 0.257 39 K C 0.561 177.221 176.600 0.100 0.000 1.007 39 K CA -0.301 55.931 56.287 -0.092 0.000 0.928 39 K CB 1.244 33.594 32.500 -0.250 0.000 1.013 39 K HN 0.697 nan 8.250 nan 0.000 0.473 40 S N -0.379 115.417 115.700 0.159 0.000 2.593 40 S HA 0.051 4.523 4.470 0.003 0.000 0.269 40 S C 1.496 176.278 174.600 0.304 0.000 1.334 40 S CA -0.759 57.567 58.200 0.210 0.000 1.015 40 S CB 0.766 64.084 63.200 0.196 0.000 0.912 40 S HN 0.264 nan 8.310 nan 0.000 0.541 41 V N 2.187 122.256 119.914 0.259 0.000 2.407 41 V HA -0.170 3.952 4.120 0.003 0.000 0.248 41 V C 2.767 179.040 176.094 0.298 0.000 1.055 41 V CA 2.475 64.952 62.300 0.295 0.000 1.049 41 V CB -1.641 30.327 31.823 0.242 0.000 0.662 41 V HN 1.054 nan 8.190 nan 0.000 0.455 42 T N -1.410 113.302 114.554 0.262 0.000 2.684 42 T HA -0.295 4.057 4.350 0.003 0.000 0.267 42 T C 1.425 176.320 174.700 0.325 0.000 1.036 42 T CA 2.163 64.418 62.100 0.258 0.000 1.148 42 T CB -0.409 68.587 68.868 0.213 0.000 0.863 42 T HN 0.720 nan 8.240 nan 0.000 0.436 43 W N 1.783 123.202 121.300 0.199 0.000 2.355 43 W HA 0.068 4.731 4.660 0.005 0.000 0.309 43 W C 0.653 177.353 176.519 0.300 0.000 1.206 43 W CA 0.689 58.191 57.345 0.261 0.000 1.284 43 W CB -0.482 29.095 29.460 0.194 0.000 1.145 43 W HN 0.147 nan 8.180 nan 0.000 0.502 47 H N 0.704 119.289 119.070 -0.808 0.000 2.353 47 H HA -0.023 4.536 4.556 0.004 0.000 0.300 47 H C 1.653 176.442 175.328 -0.899 0.000 1.090 47 H CA 3.143 58.463 56.048 -1.213 0.000 1.327 47 H CB -0.295 28.595 29.762 -1.452 0.000 1.383 47 H HN 0.036 nan 8.280 nan 0.000 0.508 48 T N 0.269 114.326 114.554 -0.828 0.000 2.777 48 T HA -0.061 4.291 4.350 0.003 0.000 0.266 48 T C 2.270 176.518 174.700 -0.754 0.000 1.040 48 T CA 1.263 62.948 62.100 -0.690 0.000 1.141 48 T CB -0.701 67.930 68.868 -0.396 0.000 0.868 48 T HN 0.569 nan 8.240 nan 0.000 0.444 49 A N 2.061 124.379 122.820 -0.836 0.000 1.883 49 A HA -0.142 4.180 4.320 0.003 0.000 0.217 49 A C 2.419 179.377 177.584 -1.044 0.000 1.186 49 A CA 1.229 52.655 52.037 -1.019 0.000 0.624 49 A CB -0.433 17.769 19.000 -1.330 0.000 0.822 49 A HN 0.237 nan 8.150 nan 0.000 0.444 50 R N 0.019 119.867 120.500 -1.087 0.000 2.073 50 R HA -0.180 4.162 4.340 0.003 0.000 0.234 50 R C 2.192 178.036 176.300 -0.761 0.000 1.134 50 R CA 1.904 57.415 56.100 -0.982 0.000 0.952 50 R CB -0.600 28.796 30.300 -1.507 0.000 0.850 50 R HN 0.893 nan 8.270 nan 0.000 0.433 51 E N 0.780 120.477 120.200 -0.838 0.000 2.077 51 E HA -0.149 4.203 4.350 0.003 0.000 0.193 51 E C 2.097 178.436 176.600 -0.436 0.000 0.989 51 E CA 1.151 57.191 56.400 -0.599 0.000 0.800 51 E CB -0.736 28.583 29.700 -0.635 0.000 0.746 51 E HN 0.244 nan 8.360 nan 0.000 0.452 52 L N 0.731 121.682 121.223 -0.455 0.000 2.017 52 L HA -0.167 4.175 4.340 0.003 0.000 0.208 52 L C 2.492 179.171 176.870 -0.318 0.000 1.073 52 L CA 1.677 56.306 54.840 -0.352 0.000 0.745 52 L CB -0.602 41.241 42.059 -0.361 0.000 0.894 52 L HN 0.241 nan 8.230 nan 0.000 0.432 53 D N 0.219 120.408 120.400 -0.352 0.000 2.084 53 D HA -0.184 4.458 4.640 0.003 0.000 0.194 53 D C 2.096 178.286 176.300 -0.184 0.000 0.990 53 D CA 1.495 55.358 54.000 -0.229 0.000 0.826 53 D CB 0.027 40.724 40.800 -0.172 0.000 0.971 53 D HN -0.001 nan 8.370 nan 0.000 0.453 54 L N 0.597 121.686 121.223 -0.224 0.000 2.046 54 L HA -0.110 4.232 4.340 0.003 0.000 0.208 54 L C 2.605 179.368 176.870 -0.179 0.000 1.077 54 L CA 1.367 56.101 54.840 -0.177 0.000 0.747 54 L CB -0.889 41.046 42.059 -0.206 0.000 0.896 54 L HN 0.124 nan 8.230 nan 0.000 0.432 55 Q N -0.746 118.923 119.800 -0.219 0.000 2.016 55 Q HA -0.101 4.241 4.340 0.003 0.000 0.200 55 Q C 2.313 178.149 176.000 -0.273 0.000 0.978 55 Q CA 1.220 56.890 55.803 -0.221 0.000 0.833 55 Q CB -0.268 28.336 28.738 -0.224 0.000 0.895 55 Q HN 0.406 nan 8.270 nan 0.000 0.427 56 I N 0.930 121.317 120.570 -0.304 0.000 2.226 56 I HA -0.182 3.990 4.170 0.003 0.000 0.245 56 I C 2.219 178.124 176.117 -0.353 0.000 1.100 56 I CA 1.027 62.077 61.300 -0.418 0.000 1.374 56 I CB -1.152 36.646 38.000 -0.337 0.000 1.057 56 I HN 0.070 nan 8.210 nan 0.000 0.413 57 S N 1.208 116.782 115.700 -0.209 0.000 2.370 57 S HA -0.146 4.326 4.470 0.003 0.000 0.226 57 S C 2.265 176.778 174.600 -0.145 0.000 1.033 57 S CA 1.372 59.495 58.200 -0.129 0.000 1.011 57 S CB -0.325 62.840 63.200 -0.059 0.000 0.852 57 S HN 0.558 nan 8.310 nan 0.000 0.457 58 A N 1.547 124.270 122.820 -0.162 0.000 1.877 58 A HA -0.019 4.303 4.320 0.003 0.000 0.216 58 A C 2.113 179.546 177.584 -0.251 0.000 1.186 58 A CA 1.193 53.144 52.037 -0.143 0.000 0.620 58 A CB -0.778 18.153 19.000 -0.114 0.000 0.822 58 A HN 0.455 nan 8.150 nan 0.000 0.443 59 L N -0.720 120.296 121.223 -0.345 0.000 2.131 59 L HA -0.173 4.169 4.340 0.003 0.000 0.210 59 L C 2.176 178.754 176.870 -0.486 0.000 1.092 59 L CA 1.545 56.128 54.840 -0.430 0.000 0.759 59 L CB -0.458 41.244 42.059 -0.596 0.000 0.903 59 L HN 0.435 nan 8.230 nan 0.000 0.435 60 N N -1.195 117.291 118.700 -0.357 0.000 2.461 60 N HA -0.110 4.632 4.740 0.003 0.000 0.188 60 N C 0.160 175.597 175.510 -0.121 0.000 1.134 60 N CA 0.125 53.096 53.050 -0.133 0.000 0.878 60 N CB 0.039 38.525 38.487 -0.001 0.000 0.972 60 N HN 0.221 nan 8.380 nan 0.000 0.456 61 H N -1.696 117.386 119.070 0.019 0.000 2.820 61 H HA -0.147 4.410 4.556 0.002 0.000 0.295 61 H C -0.533 174.806 175.328 0.019 0.000 1.187 61 H CA 1.053 57.111 56.048 0.018 0.000 1.144 61 H CB -2.475 27.303 29.762 0.028 0.000 1.354 61 H HN 0.368 nan 8.280 nan 0.000 0.395 62 S N -0.833 114.911 115.700 0.073 0.000 2.607 62 S HA 0.496 4.968 4.470 0.003 0.000 0.303 62 S C -0.183 174.441 174.600 0.040 0.000 1.086 62 S CA -1.154 57.082 58.200 0.060 0.000 0.995 62 S CB 2.964 66.196 63.200 0.053 0.000 1.084 62 S HN 0.030 nan 8.310 nan 0.000 0.507 63 D N 2.945 123.369 120.400 0.041 0.000 2.414 63 D HA 0.332 4.974 4.640 0.003 0.000 0.242 63 D C -2.066 174.262 176.300 0.047 0.000 1.129 63 D CA -0.738 53.285 54.000 0.038 0.000 0.885 63 D CB 0.340 41.157 40.800 0.028 0.000 1.198 63 D HN 0.332 nan 8.370 nan 0.000 0.437 64 P HA 0.035 nan 4.420 nan 0.000 0.269 64 P C 1.008 178.400 177.300 0.155 0.000 1.209 64 P CA -0.202 62.954 63.100 0.093 0.000 0.776 64 P CB 0.783 32.546 31.700 0.106 0.000 0.876 65 L N 0.863 122.215 121.223 0.216 0.000 2.127 65 L HA -0.168 4.174 4.340 0.003 0.000 0.211 65 L C 2.519 179.659 176.870 0.450 0.000 1.089 65 L CA 1.531 56.571 54.840 0.333 0.000 0.757 65 L CB -0.785 41.547 42.059 0.456 0.000 0.899 65 L HN 0.564 nan 8.230 nan 0.000 0.434 66 W N 1.234 122.658 121.300 0.207 0.000 2.305 66 W HA -0.271 4.390 4.660 0.002 0.000 0.308 66 W C 1.969 178.493 176.519 0.008 0.000 1.226 66 W CA 1.654 59.039 57.345 0.068 0.000 1.253 66 W CB 0.006 29.457 29.460 -0.015 0.000 1.146 66 W HN 0.180 nan 8.180 nan 0.000 0.507 67 L N 0.152 121.399 121.223 0.041 0.000 2.200 67 L HA -0.129 4.213 4.340 0.003 0.000 0.200 67 L C 2.856 179.508 176.870 -0.363 0.000 1.072 67 L CA 1.303 56.032 54.840 -0.185 0.000 0.787 67 L CB -1.226 40.803 42.059 -0.050 0.000 0.957 67 L HN -0.120 nan 8.230 nan 0.000 0.459 68 S N -0.613 114.981 115.700 -0.177 0.000 2.428 68 S HA -0.153 4.319 4.470 0.003 0.000 0.230 68 S C 1.624 176.102 174.600 -0.203 0.000 1.014 68 S CA 0.620 58.706 58.200 -0.189 0.000 0.957 68 S CB -0.206 62.974 63.200 -0.033 0.000 0.784 68 S HN 0.469 nan 8.310 nan 0.000 0.499 69 Q N 0.028 119.740 119.800 -0.147 0.000 2.247 69 Q HA 0.212 4.554 4.340 0.003 0.000 0.204 69 Q C -0.603 175.180 176.000 -0.362 0.000 0.872 69 Q CA -0.122 55.569 55.803 -0.186 0.000 0.951 69 Q CB 0.006 28.664 28.738 -0.134 0.000 1.099 69 Q HN 0.666 nan 8.270 nan 0.000 0.501 70 H N -2.718 116.159 119.070 -0.321 0.000 2.899 70 H HA -0.208 4.349 4.556 0.003 0.000 0.282 70 H C -0.044 175.014 175.328 -0.449 0.000 1.198 70 H CA 0.968 56.801 56.048 -0.358 0.000 1.140 70 H CB -1.816 27.771 29.762 -0.292 0.000 1.317 70 H HN 0.526 nan 8.280 nan 0.000 0.375 71 W N 0.610 121.725 121.300 -0.308 0.000 2.342 71 W HA -0.188 4.474 4.660 0.002 0.000 0.297 71 W C 2.735 178.808 176.519 -0.742 0.000 1.213 71 W CA 1.691 58.804 57.345 -0.387 0.000 1.251 71 W CB -0.439 28.707 29.460 -0.523 0.000 1.136 71 W HN 0.224 nan 8.180 nan 0.000 0.526 72 T N 0.333 114.181 114.554 -1.176 0.000 2.759 72 T HA -0.240 4.112 4.350 0.003 0.000 0.269 72 T C 1.448 175.904 174.700 -0.408 0.000 1.042 72 T CA 2.089 63.406 62.100 -1.305 0.000 1.140 72 T CB -0.081 68.082 68.868 -1.175 0.000 0.864 72 T HN 0.092 nan 8.240 nan 0.000 0.455 73 E N 0.203 120.252 120.200 -0.251 0.000 2.158 73 E HA 0.040 4.392 4.350 0.003 0.000 0.191 73 E C 2.321 178.888 176.600 -0.055 0.000 0.982 73 E CA 0.863 57.200 56.400 -0.104 0.000 0.823 73 E CB 0.045 29.705 29.700 -0.068 0.000 0.766 73 E HN 0.495 nan 8.360 nan 0.000 0.468 74 K N -0.386 119.992 120.400 -0.038 0.000 2.057 74 K HA -0.062 4.260 4.320 0.003 0.000 0.206 74 K C 1.651 178.271 176.600 0.033 0.000 1.050 74 K CA 1.043 57.331 56.287 0.001 0.000 0.935 74 K CB -0.137 32.383 32.500 0.033 0.000 0.715 74 K HN 0.055 nan 8.250 nan 0.000 0.439 75 F N 0.769 120.713 119.950 -0.010 0.000 2.206 75 F HA 0.044 4.573 4.527 0.003 0.000 0.298 75 F C 1.183 176.996 175.800 0.022 0.000 1.090 75 F CA 0.803 58.838 58.000 0.058 0.000 1.323 75 F CB -0.305 38.806 39.000 0.184 0.000 1.028 75 F HN 0.017 nan 8.300 nan 0.000 0.492 76 A N 0.861 123.780 122.820 0.165 0.000 2.640 76 A HA -0.246 4.076 4.320 0.003 0.000 0.300 76 A C 0.260 177.912 177.584 0.113 0.000 1.499 76 A CA 0.174 52.266 52.037 0.092 0.000 0.759 76 A CB -2.544 16.482 19.000 0.043 0.000 1.048 76 A HN 0.320 nan 8.150 nan 0.000 0.450 77 L N -0.165 121.159 121.223 0.168 0.000 2.426 77 L HA 0.166 4.508 4.340 0.003 0.000 0.271 77 L C 0.604 177.523 176.870 0.081 0.000 1.169 77 L CA -0.461 54.447 54.840 0.113 0.000 0.836 77 L CB 0.330 42.446 42.059 0.096 0.000 1.112 77 L HN 0.273 nan 8.230 nan 0.000 0.465 78 D N 4.188 124.612 120.400 0.040 0.000 2.948 78 D HA 0.302 4.944 4.640 0.003 0.000 0.241 78 D C -0.353 175.965 176.300 0.029 0.000 1.198 78 D CA 0.659 54.677 54.000 0.030 0.000 0.926 78 D CB -0.310 40.496 40.800 0.010 0.000 1.151 78 D HN 0.227 nan 8.370 nan 0.000 0.441 79 L N 0.686 121.948 121.223 0.065 0.000 2.506 79 L HA 0.387 4.729 4.340 0.003 0.000 0.257 79 L C -2.295 174.663 176.870 0.147 0.000 0.964 79 L CA -1.882 53.010 54.840 0.086 0.000 0.836 79 L CB 2.840 44.946 42.059 0.078 0.000 1.384 79 L HN -0.146 nan 8.230 nan 0.000 0.410 80 P HA 0.143 nan 4.420 nan 0.000 0.274 80 P C -0.530 176.914 177.300 0.239 0.000 1.237 80 P CA -0.295 62.904 63.100 0.165 0.000 0.793 80 P CB 1.041 32.815 31.700 0.124 0.000 0.977 81 D N 0.797 121.360 120.400 0.272 0.000 2.263 81 D HA -0.121 4.521 4.640 0.003 0.000 0.208 81 D C 0.971 177.406 176.300 0.226 0.000 0.971 81 D CA 1.318 55.546 54.000 0.381 0.000 0.867 81 D CB -0.043 40.982 40.800 0.376 0.000 0.929 81 D HN 0.524 nan 8.370 nan 0.000 0.492 82 E N -0.099 120.199 120.200 0.163 0.000 2.489 82 E HA 0.021 4.373 4.350 0.003 0.000 0.193 82 E C 0.574 177.244 176.600 0.117 0.000 1.057 82 E CA -0.027 56.442 56.400 0.115 0.000 0.866 82 E CB 0.111 29.868 29.700 0.095 0.000 0.916 82 E HN -0.062 nan 8.360 nan 0.000 0.500 83 T N 1.349 115.997 114.554 0.157 0.000 2.946 83 T HA -0.100 4.252 4.350 0.003 0.000 0.312 83 T C -0.015 174.779 174.700 0.156 0.000 1.066 83 T CA 0.251 62.471 62.100 0.201 0.000 1.138 83 T CB 0.323 69.392 68.868 0.335 0.000 1.014 83 T HN 0.090 nan 8.240 nan 0.000 0.544 84 E N 3.579 123.857 120.200 0.131 0.000 2.136 84 E HA 0.113 4.465 4.350 0.003 0.000 0.246 84 E C 0.801 177.331 176.600 -0.116 0.000 1.017 84 E CA -0.533 55.878 56.400 0.018 0.000 0.883 84 E CB 0.533 30.142 29.700 -0.151 0.000 1.199 84 E HN 0.675 nan 8.360 nan 0.000 0.447 85 D N 2.730 123.048 120.400 -0.137 0.000 2.178 85 D HA -0.222 4.420 4.640 0.003 0.000 0.201 85 D C 1.524 177.859 176.300 0.057 0.000 0.980 85 D CA 0.618 54.419 54.000 -0.332 0.000 0.842 85 D CB -0.329 40.353 40.800 -0.195 0.000 0.948 85 D HN 0.672 nan 8.370 nan 0.000 0.472 86 W N 0.857 122.219 121.300 0.103 0.000 2.747 86 W HA -0.036 4.626 4.660 0.003 0.000 0.244 86 W C 0.252 176.897 176.519 0.210 0.000 1.270 86 W CA 0.360 57.804 57.345 0.166 0.000 1.333 86 W CB -1.015 28.546 29.460 0.167 0.000 1.139 86 W HN 0.112 nan 8.180 nan 0.000 0.662 87 H N -1.418 117.306 119.070 -0.576 0.000 3.230 87 H HA 0.264 4.822 4.556 0.003 0.000 0.259 87 H C -0.118 175.093 175.328 -0.195 0.000 1.195 87 H CA -0.188 55.442 56.048 -0.696 0.000 1.112 87 H CB -0.271 28.765 29.762 -1.211 0.000 1.638 87 H HN 0.066 nan 8.280 nan 0.000 0.624 88 H N 0.863 119.907 119.070 -0.042 0.000 2.897 88 H HA 0.067 4.625 4.556 0.003 0.000 0.347 88 H C 0.687 175.960 175.328 -0.092 0.000 1.068 88 H CA 0.546 56.598 56.048 0.007 0.000 1.426 88 H CB 0.948 30.794 29.762 0.140 0.000 1.410 88 H HN 0.371 nan 8.280 nan 0.000 0.597 89 T N 1.077 115.643 114.554 0.019 0.000 2.813 89 T HA 0.019 4.371 4.350 0.003 0.000 0.297 89 T C -1.718 172.930 174.700 -0.086 0.000 1.036 89 T CA -1.699 60.367 62.100 -0.056 0.000 1.044 89 T CB 0.990 69.822 68.868 -0.060 0.000 0.993 89 T HN 0.371 nan 8.240 nan 0.000 0.535 90 P HA -0.048 nan 4.420 nan 0.000 0.218 90 P C 1.151 178.387 177.300 -0.106 0.000 1.148 90 P CA 0.966 63.998 63.100 -0.114 0.000 0.822 90 P CB 0.050 31.696 31.700 -0.091 0.000 0.784 91 E N -0.386 119.759 120.200 -0.093 0.000 2.107 91 E HA -0.130 4.222 4.350 0.003 0.000 0.191 91 E C 1.964 178.489 176.600 -0.124 0.000 0.982 91 E CA 0.954 57.302 56.400 -0.086 0.000 0.809 91 E CB -0.643 29.018 29.700 -0.065 0.000 0.756 91 E HN 0.384 nan 8.360 nan 0.000 0.459 92 E N 0.278 120.365 120.200 -0.187 0.000 2.051 92 E HA -0.156 4.196 4.350 0.003 0.000 0.192 92 E C 2.038 178.397 176.600 -0.403 0.000 0.991 92 E CA 0.982 57.166 56.400 -0.360 0.000 0.799 92 E CB -0.157 29.207 29.700 -0.559 0.000 0.748 92 E HN 0.264 nan 8.360 nan 0.000 0.449 93 A N 1.301 123.967 122.820 -0.257 0.000 1.972 93 A HA -0.120 4.202 4.320 0.003 0.000 0.219 93 A C 2.325 179.930 177.584 0.036 0.000 1.169 93 A CA 1.570 53.605 52.037 -0.004 0.000 0.635 93 A CB -0.517 18.311 19.000 -0.287 0.000 0.810 93 A HN 0.296 nan 8.150 nan 0.000 0.446 94 A N -0.560 122.233 122.820 -0.045 0.000 2.067 94 A HA -0.075 4.247 4.320 0.003 0.000 0.219 94 A C 1.873 179.453 177.584 -0.007 0.000 1.158 94 A CA 1.444 53.471 52.037 -0.016 0.000 0.661 94 A CB -0.209 18.770 19.000 -0.035 0.000 0.801 94 A HN 0.336 nan 8.150 nan 0.000 0.452 95 K N -0.094 120.283 120.400 -0.038 0.000 2.418 95 K HA 0.091 4.413 4.320 0.003 0.000 0.195 95 K C 0.192 176.757 176.600 -0.059 0.000 1.035 95 K CA 0.265 56.524 56.287 -0.046 0.000 1.003 95 K CB -0.171 32.286 32.500 -0.072 0.000 0.793 95 K HN 0.304 nan 8.250 nan 0.000 0.494 96 V N 3.687 123.570 119.914 -0.052 0.000 2.287 96 V HA 0.084 4.206 4.120 0.003 0.000 0.246 96 V C 0.156 176.261 176.094 0.019 0.000 1.165 96 V CA -0.579 61.642 62.300 -0.133 0.000 1.088 96 V CB -0.280 31.389 31.823 -0.257 0.000 1.242 96 V HN -0.032 nan 8.190 nan 0.000 0.497 97 V N 2.997 122.926 119.914 0.026 0.000 2.876 97 V HA 0.950 5.072 4.120 0.003 0.000 0.312 97 V C -0.375 175.758 176.094 0.066 0.000 1.085 97 V CA -0.861 61.475 62.300 0.061 0.000 0.945 97 V CB 2.086 33.935 31.823 0.043 0.000 1.017 97 V HN 0.465 nan 8.190 nan 0.000 0.428 98 V N 0.404 120.353 119.914 0.057 0.000 2.960 98 V HA 0.973 5.095 4.120 0.003 0.000 0.315 98 V C 0.922 177.015 176.094 -0.001 0.000 1.087 98 V CA 0.095 62.399 62.300 0.007 0.000 0.982 98 V CB 1.477 33.279 31.823 -0.035 0.000 1.039 98 V HN 1.554 nan 8.190 nan 0.000 0.437 99 A N 1.070 123.874 122.820 -0.026 0.000 2.081 99 A HA 0.358 4.680 4.320 0.003 0.000 0.214 99 A C 0.881 178.457 177.584 -0.014 0.000 1.158 99 A CA 1.208 53.236 52.037 -0.015 0.000 0.724 99 A CB -0.265 18.723 19.000 -0.020 0.000 0.826 99 A HN 1.073 nan 8.150 nan 0.000 0.463 100 E N -0.777 119.404 120.200 -0.030 0.000 2.275 100 E HA 0.430 4.782 4.350 0.003 0.000 0.270 100 E C 0.213 176.808 176.600 -0.009 0.000 0.882 100 E CA -0.535 55.856 56.400 -0.016 0.000 0.758 100 E CB 1.270 30.958 29.700 -0.021 0.000 1.195 100 E HN 0.088 nan 8.360 nan 0.000 0.419 101 K N 2.293 122.705 120.400 0.021 0.000 2.097 101 K HA -0.191 4.131 4.320 0.003 0.000 0.206 101 K C 1.386 178.013 176.600 0.046 0.000 1.049 101 K CA 1.209 57.522 56.287 0.042 0.000 0.933 101 K CB 0.140 32.673 32.500 0.054 0.000 0.717 101 K HN 0.427 nan 8.250 nan 0.000 0.442 102 Q N 1.265 121.090 119.800 0.041 0.000 2.197 102 Q HA -0.174 4.168 4.340 0.003 0.000 0.207 102 Q C 1.851 177.896 176.000 0.076 0.000 0.984 102 Q CA 1.133 56.972 55.803 0.060 0.000 0.869 102 Q CB -0.238 28.535 28.738 0.058 0.000 0.906 102 Q HN 0.159 nan 8.270 nan 0.000 0.426 103 L N -0.387 120.853 121.223 0.029 0.000 2.046 103 L HA -0.128 4.214 4.340 0.003 0.000 0.208 103 L C 1.885 178.806 176.870 0.084 0.000 1.077 103 L CA 1.684 56.529 54.840 0.008 0.000 0.747 103 L CB -0.890 41.000 42.059 -0.282 0.000 0.896 103 L HN 0.380 nan 8.230 nan 0.000 0.432 104 L N -1.363 119.919 121.223 0.099 0.000 2.046 104 L HA -0.217 4.125 4.340 0.003 0.000 0.208 104 L C 2.444 179.373 176.870 0.099 0.000 1.077 104 L CA 1.418 56.374 54.840 0.193 0.000 0.747 104 L CB -0.709 41.444 42.059 0.157 0.000 0.896 104 L HN 0.203 nan 8.230 nan 0.000 0.432 105 S N -0.406 115.347 115.700 0.088 0.000 2.368 105 S HA -0.176 4.296 4.470 0.003 0.000 0.225 105 S C 1.533 176.179 174.600 0.076 0.000 1.030 105 S CA 1.409 59.662 58.200 0.089 0.000 0.999 105 S CB -0.273 62.985 63.200 0.096 0.000 0.844 105 S HN 0.436 nan 8.310 nan 0.000 0.459 106 D N 0.014 120.469 120.400 0.091 0.000 2.123 106 D HA -0.049 4.593 4.640 0.003 0.000 0.200 106 D C 1.648 177.849 176.300 -0.165 0.000 0.976 106 D CA 0.847 54.913 54.000 0.110 0.000 0.831 106 D CB -0.364 40.637 40.800 0.336 0.000 0.974 106 D HN 0.383 nan 8.370 nan 0.000 0.469 107 Y N 1.243 121.192 120.300 -0.584 0.000 2.200 107 Y HA -0.086 4.465 4.550 0.002 0.000 0.290 107 Y C 2.043 177.623 175.900 -0.534 0.000 1.137 107 Y CA 0.647 58.142 58.100 -1.010 0.000 1.163 107 Y CB -0.575 37.473 38.460 -0.688 0.000 0.988 107 Y HN -0.083 nan 8.280 nan 0.000 0.518 108 L N 0.638 121.602 121.223 -0.432 0.000 2.046 108 L HA -0.035 4.307 4.340 0.003 0.000 0.208 108 L C 2.428 179.026 176.870 -0.452 0.000 1.077 108 L CA 2.137 56.668 54.840 -0.516 0.000 0.747 108 L CB -1.333 40.500 42.059 -0.378 0.000 0.896 108 L HN 0.203 nan 8.230 nan 0.000 0.432 109 A N -0.441 122.255 122.820 -0.206 0.000 1.902 109 A HA -0.129 4.193 4.320 0.003 0.000 0.217 109 A C 2.459 179.978 177.584 -0.107 0.000 1.181 109 A CA 1.876 53.864 52.037 -0.080 0.000 0.623 109 A CB -1.178 17.899 19.000 0.129 0.000 0.818 109 A HN 0.574 nan 8.150 nan 0.000 0.443 110 A N -0.517 122.243 122.820 -0.100 0.000 1.902 110 A HA -0.064 4.258 4.320 0.003 0.000 0.217 110 A C 2.437 179.954 177.584 -0.112 0.000 1.181 110 A CA 2.114 54.148 52.037 -0.005 0.000 0.623 110 A CB -0.800 18.303 19.000 0.172 0.000 0.818 110 A HN 0.478 nan 8.150 nan 0.000 0.443 111 S N -0.465 115.044 115.700 -0.317 0.000 2.387 111 S HA -0.081 4.391 4.470 0.003 0.000 0.226 111 S C 1.846 176.275 174.600 -0.285 0.000 1.026 111 S CA 1.212 59.200 58.200 -0.354 0.000 0.972 111 S CB -0.386 62.442 63.200 -0.619 0.000 0.814 111 S HN 0.320 nan 8.310 nan 0.000 0.477 112 V N 2.200 121.917 119.914 -0.328 0.000 2.343 112 V HA -0.191 3.931 4.120 0.003 0.000 0.247 112 V C 2.686 178.704 176.094 -0.127 0.000 1.051 112 V CA 1.702 63.843 62.300 -0.265 0.000 1.036 112 V CB -1.191 30.370 31.823 -0.438 0.000 0.654 112 V HN 0.543 nan 8.190 nan 0.000 0.451 113 A N -0.236 122.534 122.820 -0.083 0.000 1.933 113 A HA -0.193 4.129 4.320 0.003 0.000 0.218 113 A C 2.162 179.745 177.584 -0.002 0.000 1.175 113 A CA 2.020 54.050 52.037 -0.012 0.000 0.628 113 A CB -0.559 18.456 19.000 0.025 0.000 0.814 113 A HN 0.461 nan 8.150 nan 0.000 0.444 114 L N -0.095 121.117 121.223 -0.017 0.000 2.012 114 L HA -0.146 4.196 4.340 0.003 0.000 0.210 114 L C 2.483 179.359 176.870 0.011 0.000 1.073 114 L CA 2.875 57.716 54.840 0.002 0.000 0.748 114 L CB -0.997 41.049 42.059 -0.021 0.000 0.891 114 L HN 0.381 nan 8.230 nan 0.000 0.431 115 T N -0.595 113.936 114.554 -0.038 0.000 2.746 115 T HA -0.205 4.147 4.350 0.003 0.000 0.267 115 T C 1.895 176.619 174.700 0.039 0.000 1.039 115 T CA 1.858 63.945 62.100 -0.022 0.000 1.142 115 T CB -0.199 68.618 68.868 -0.087 0.000 0.866 115 T HN 0.327 nan 8.240 nan 0.000 0.444 116 K N 0.924 121.332 120.400 0.014 0.000 2.097 116 K HA 0.005 4.327 4.320 0.003 0.000 0.205 116 K C 2.746 179.366 176.600 0.033 0.000 1.050 116 K CA 1.071 57.372 56.287 0.023 0.000 0.938 116 K CB -0.208 32.301 32.500 0.015 0.000 0.718 116 K HN 0.189 nan 8.250 nan 0.000 0.442 117 S N 0.145 115.870 115.700 0.042 0.000 2.368 117 S HA -0.194 4.278 4.470 0.003 0.000 0.225 117 S C 1.913 176.536 174.600 0.039 0.000 1.030 117 S CA 0.948 59.170 58.200 0.038 0.000 0.999 117 S CB -0.301 62.927 63.200 0.046 0.000 0.844 117 S HN 0.393 nan 8.310 nan 0.000 0.459 118 Y N 1.706 121.987 120.300 -0.031 0.000 2.145 118 Y HA -0.004 4.548 4.550 0.004 0.000 0.286 118 Y C 1.997 177.876 175.900 -0.036 0.000 1.145 118 Y CA 1.770 59.847 58.100 -0.038 0.000 1.148 118 Y CB -0.336 38.091 38.460 -0.055 0.000 0.981 118 Y HN 0.244 nan 8.280 nan 0.000 0.507 119 L N -0.248 121.026 121.223 0.085 0.000 2.083 119 L HA -0.222 4.120 4.340 0.003 0.000 0.209 119 L C 2.080 178.917 176.870 -0.055 0.000 1.083 119 L CA 1.831 56.682 54.840 0.019 0.000 0.752 119 L CB -0.567 41.517 42.059 0.042 0.000 0.899 119 L HN 0.203 nan 8.230 nan 0.000 0.433 120 D N -0.591 119.782 120.400 -0.046 0.000 2.218 120 D HA -0.194 4.448 4.640 0.003 0.000 0.204 120 D C 2.132 178.380 176.300 -0.087 0.000 0.976 120 D CA 1.150 55.118 54.000 -0.052 0.000 0.853 120 D CB 0.238 41.022 40.800 -0.028 0.000 0.939 120 D HN 0.322 nan 8.370 nan 0.000 0.481 121 Q N -0.860 118.851 119.800 -0.150 0.000 2.392 121 Q HA 0.163 4.505 4.340 0.003 0.000 0.219 121 Q C 0.094 175.958 176.000 -0.226 0.000 0.895 121 Q CA -0.385 55.314 55.803 -0.173 0.000 0.929 121 Q CB 0.928 29.557 28.738 -0.182 0.000 1.077 121 Q HN 0.273 nan 8.270 nan 0.000 0.532 122 I N 1.791 122.174 120.570 -0.311 0.000 2.588 122 I HA -0.004 4.168 4.170 0.003 0.000 0.283 122 I C -0.422 175.604 176.117 -0.150 0.000 1.119 122 I CA 0.076 61.191 61.300 -0.308 0.000 1.419 122 I CB 0.541 38.310 38.000 -0.385 0.000 1.394 122 I HN -0.144 nan 8.210 nan 0.000 0.562 123 K N 6.347 126.682 120.400 -0.109 0.000 2.143 123 K HA 0.147 4.469 4.320 0.003 0.000 0.272 123 K C 0.826 177.399 176.600 -0.045 0.000 1.001 123 K CA -0.466 55.782 56.287 -0.064 0.000 0.915 123 K CB 1.205 33.676 32.500 -0.048 0.000 1.047 123 K HN 0.642 nan 8.250 nan 0.000 0.458 124 E N 2.463 122.642 120.200 -0.034 0.000 2.114 124 E HA -0.263 4.089 4.350 0.003 0.000 0.199 124 E C 1.351 177.941 176.600 -0.016 0.000 1.008 124 E CA 1.676 58.062 56.400 -0.023 0.000 0.810 124 E CB 0.297 29.985 29.700 -0.020 0.000 0.739 124 E HN 0.605 nan 8.360 nan 0.000 0.456 125 E N 0.170 120.361 120.200 -0.015 0.000 2.418 125 E HA -0.203 4.149 4.350 0.003 0.000 0.197 125 E C 1.452 178.050 176.600 -0.004 0.000 1.026 125 E CA 0.791 57.185 56.400 -0.009 0.000 0.862 125 E CB -0.176 29.520 29.700 -0.007 0.000 0.799 125 E HN 0.468 nan 8.360 nan 0.000 0.518 126 Q N 0.360 120.157 119.800 -0.006 0.000 2.451 126 Q HA 0.156 4.498 4.340 0.003 0.000 0.206 126 Q C 2.201 178.209 176.000 0.014 0.000 0.947 126 Q CA 0.191 55.997 55.803 0.005 0.000 0.937 126 Q CB 0.062 28.799 28.738 -0.001 0.000 1.025 126 Q HN 0.300 nan 8.270 nan 0.000 0.511 127 L N 0.364 121.590 121.223 0.005 0.000 2.217 127 L HA -0.104 4.238 4.340 0.003 0.000 0.211 127 L C 2.200 179.073 176.870 0.005 0.000 1.107 127 L CA 1.136 55.981 54.840 0.008 0.000 0.783 127 L CB -0.225 41.834 42.059 -0.001 0.000 0.919 127 L HN 0.236 nan 8.230 nan 0.000 0.442 128 S N -2.509 113.193 115.700 0.004 0.000 2.593 128 S HA 0.024 4.496 4.470 0.003 0.000 0.217 128 S C 0.407 175.012 174.600 0.008 0.000 0.966 128 S CA -0.505 57.697 58.200 0.002 0.000 0.914 128 S CB -0.494 62.706 63.200 0.001 0.000 0.776 128 S HN 0.185 nan 8.310 nan 0.000 0.523 129 D N 2.313 122.722 120.400 0.016 0.000 2.455 129 D HA 0.176 4.818 4.640 0.003 0.000 0.241 129 D C -0.253 176.059 176.300 0.021 0.000 1.138 129 D CA 0.095 54.109 54.000 0.024 0.000 0.877 129 D CB 1.137 41.959 40.800 0.038 0.000 1.187 129 D HN 0.046 nan 8.370 nan 0.000 0.451 130 V N 4.250 124.178 119.914 0.023 0.000 2.408 130 V HA 0.067 4.189 4.120 0.003 0.000 0.267 130 V C 1.505 177.618 176.094 0.032 0.000 1.047 130 V CA -0.208 62.106 62.300 0.024 0.000 0.937 130 V CB 0.817 32.655 31.823 0.026 0.000 0.999 130 V HN 0.479 nan 8.190 nan 0.000 0.472 131 I N 0.183 120.769 120.570 0.027 0.000 4.187 131 I HA 0.453 4.625 4.170 0.003 0.000 0.326 131 I C 0.047 176.191 176.117 0.046 0.000 1.302 131 I CA 0.477 61.796 61.300 0.032 0.000 1.196 131 I CB 0.943 38.950 38.000 0.011 0.000 1.095 131 I HN 0.499 nan 8.210 nan 0.000 0.411 132 D N 2.103 122.543 120.400 0.066 0.000 2.386 132 D HA 0.262 4.904 4.640 0.003 0.000 0.247 132 D C 0.114 176.504 176.300 0.151 0.000 1.336 132 D CA -0.284 53.790 54.000 0.124 0.000 0.976 132 D CB 1.624 42.548 40.800 0.207 0.000 1.257 132 D HN 0.047 nan 8.370 nan 0.000 0.570 133 K N 1.388 121.844 120.400 0.095 0.000 2.525 133 K HA 0.134 4.456 4.320 0.003 0.000 0.192 133 K C 0.649 177.281 176.600 0.053 0.000 1.029 133 K CA 0.106 56.438 56.287 0.076 0.000 1.029 133 K CB 0.273 32.796 32.500 0.039 0.000 0.814 133 K HN 0.209 nan 8.250 nan 0.000 0.503 134 N N 0.426 119.143 118.700 0.028 0.000 2.441 134 N HA 0.014 4.756 4.740 0.003 0.000 0.225 134 N C -1.104 174.188 175.510 -0.364 0.000 1.208 134 N CA 0.454 53.407 53.050 -0.161 0.000 0.847 134 N CB 0.031 38.376 38.487 -0.238 0.000 1.121 134 N HN 0.176 nan 8.380 nan 0.000 0.479 135 W N -0.737 120.543 121.300 -0.033 0.000 3.213 135 W HA 0.248 4.909 4.660 0.003 0.000 0.318 135 W C -0.631 175.872 176.519 -0.025 0.000 1.248 135 W CA -0.790 56.534 57.345 -0.036 0.000 1.187 135 W CB 1.246 30.677 29.460 -0.048 0.000 1.403 135 W HN -0.164 nan 8.180 nan 0.000 0.556 136 T N 0.724 115.467 114.554 0.316 0.000 2.890 136 T HA 0.546 4.898 4.350 0.003 0.000 0.295 136 T C -1.902 172.890 174.700 0.154 0.000 0.993 136 T CA -1.481 60.721 62.100 0.170 0.000 0.979 136 T CB 1.103 70.031 68.868 0.100 0.000 0.967 136 T HN 0.187 nan 8.240 nan 0.000 0.441 137 P HA 0.405 nan 4.420 nan 0.000 0.273 137 P C -2.817 174.544 177.300 0.102 0.000 1.250 137 P CA -1.410 61.733 63.100 0.072 0.000 0.793 137 P CB -0.647 31.070 31.700 0.028 0.000 1.011 138 P HA 0.030 nan 4.420 nan 0.000 0.269 138 P C -0.549 176.773 177.300 0.037 0.000 1.215 138 P CA 0.001 63.161 63.100 0.100 0.000 0.780 138 P CB 0.215 31.953 31.700 0.064 0.000 0.898 139 V N 2.710 122.641 119.914 0.028 0.000 2.406 139 V HA 0.243 4.365 4.120 0.003 0.000 0.272 139 V C 0.953 177.027 176.094 -0.034 0.000 1.043 139 V CA -0.127 62.130 62.300 -0.072 0.000 0.915 139 V CB 0.425 32.156 31.823 -0.153 0.000 0.988 139 V HN 0.696 nan 8.190 nan 0.000 0.466 140 T N 2.126 116.653 114.554 -0.045 0.000 2.912 140 T HA 0.359 4.711 4.350 0.003 0.000 0.280 140 T C 1.119 175.798 174.700 -0.035 0.000 0.989 140 T CA -0.583 61.501 62.100 -0.025 0.000 0.995 140 T CB 1.439 70.295 68.868 -0.019 0.000 1.077 140 T HN 0.524 nan 8.240 nan 0.000 0.531 141 R N 0.052 120.545 120.500 -0.012 0.000 2.083 141 R HA -0.183 4.159 4.340 0.003 0.000 0.237 141 R C 2.519 178.812 176.300 -0.012 0.000 1.137 141 R CA 1.977 58.075 56.100 -0.003 0.000 0.951 141 R CB -0.454 29.870 30.300 0.041 0.000 0.851 141 R HN 0.882 nan 8.270 nan 0.000 0.434 142 Q N -0.069 119.724 119.800 -0.012 0.000 2.045 142 Q HA -0.185 4.157 4.340 0.003 0.000 0.206 142 Q C 2.032 178.004 176.000 -0.047 0.000 0.991 142 Q CA 2.450 58.241 55.803 -0.021 0.000 0.851 142 Q CB -0.039 28.686 28.738 -0.021 0.000 0.911 142 Q HN 0.287 nan 8.270 nan 0.000 0.418 143 V N 0.878 120.753 119.914 -0.066 0.000 2.287 143 V HA -0.305 3.817 4.120 0.003 0.000 0.248 143 V C 2.445 178.464 176.094 -0.124 0.000 1.053 143 V CA 2.172 64.411 62.300 -0.101 0.000 1.027 143 V CB -0.731 31.016 31.823 -0.127 0.000 0.646 143 V HN 0.348 nan 8.190 nan 0.000 0.447 144 R N 0.426 120.853 120.500 -0.123 0.000 2.081 144 R HA -0.108 4.234 4.340 0.003 0.000 0.235 144 R C 2.033 178.259 176.300 -0.123 0.000 1.131 144 R CA 1.763 57.778 56.100 -0.142 0.000 0.960 144 R CB -0.855 29.363 30.300 -0.136 0.000 0.856 144 R HN 0.512 nan 8.270 nan 0.000 0.436 145 L N -0.567 120.604 121.223 -0.087 0.000 2.046 145 L HA -0.139 4.203 4.340 0.003 0.000 0.208 145 L C 2.332 179.163 176.870 -0.065 0.000 1.077 145 L CA 1.100 55.901 54.840 -0.065 0.000 0.747 145 L CB -0.508 41.544 42.059 -0.011 0.000 0.896 145 L HN 0.028 nan 8.230 nan 0.000 0.432 146 V N -0.844 119.031 119.914 -0.065 0.000 2.343 146 V HA -0.279 3.843 4.120 0.003 0.000 0.247 146 V C 2.599 178.647 176.094 -0.075 0.000 1.051 146 V CA 2.004 64.266 62.300 -0.063 0.000 1.036 146 V CB -0.406 31.380 31.823 -0.062 0.000 0.654 146 V HN 0.381 nan 8.190 nan 0.000 0.451 147 S N 0.284 115.924 115.700 -0.101 0.000 2.365 147 S HA -0.246 4.226 4.470 0.003 0.000 0.225 147 S C 2.211 176.760 174.600 -0.085 0.000 1.039 147 S CA 1.618 59.752 58.200 -0.109 0.000 1.033 147 S CB -0.555 62.550 63.200 -0.158 0.000 0.887 147 S HN 0.676 nan 8.310 nan 0.000 0.447 148 A N 1.510 124.271 122.820 -0.098 0.000 1.902 148 A HA -0.048 4.274 4.320 0.003 0.000 0.217 148 A C 1.993 179.537 177.584 -0.068 0.000 1.181 148 A CA 1.155 53.131 52.037 -0.102 0.000 0.623 148 A CB -0.522 18.396 19.000 -0.136 0.000 0.818 148 A HN 0.408 nan 8.150 nan 0.000 0.443 149 I N 0.393 120.930 120.570 -0.055 0.000 2.233 149 I HA -0.171 4.001 4.170 0.003 0.000 0.243 149 I C 2.166 178.273 176.117 -0.018 0.000 1.093 149 I CA 1.923 63.203 61.300 -0.033 0.000 1.380 149 I CB -1.573 36.409 38.000 -0.031 0.000 1.067 149 I HN 0.447 nan 8.210 nan 0.000 0.413 150 D N 1.131 121.514 120.400 -0.028 0.000 2.116 150 D HA -0.279 4.363 4.640 0.003 0.000 0.193 150 D C 1.964 178.262 176.300 -0.003 0.000 0.998 150 D CA 1.715 55.699 54.000 -0.028 0.000 0.836 150 D CB -0.043 40.730 40.800 -0.045 0.000 0.951 150 D HN 0.221 nan 8.370 nan 0.000 0.449 151 D N -0.351 120.069 120.400 0.033 0.000 2.092 151 D HA -0.171 4.471 4.640 0.003 0.000 0.193 151 D C 2.005 178.460 176.300 0.259 0.000 0.994 151 D CA 1.834 55.927 54.000 0.154 0.000 0.828 151 D CB -0.558 40.332 40.800 0.150 0.000 0.963 151 D HN 0.286 nan 8.370 nan 0.000 0.450 152 A N 0.732 123.640 122.820 0.148 0.000 1.877 152 A HA -0.046 4.276 4.320 0.003 0.000 0.216 152 A C 1.702 179.403 177.584 0.196 0.000 1.186 152 A CA 1.082 53.233 52.037 0.191 0.000 0.620 152 A CB -0.695 18.351 19.000 0.076 0.000 0.822 152 A HN 0.173 nan 8.150 nan 0.000 0.443 156 S N 0.477 116.053 115.700 -0.207 0.000 2.382 156 S HA -0.111 4.361 4.470 0.003 0.000 0.228 156 S C 2.236 176.590 174.600 -0.409 0.000 1.027 156 S CA 1.463 59.156 58.200 -0.846 0.000 0.991 156 S CB -0.643 62.109 63.200 -0.747 0.000 0.823 156 S HN 0.462 nan 8.310 nan 0.000 0.469 157 G N 0.961 109.617 108.800 -0.239 0.000 2.402 157 G HA2 -0.144 3.818 3.960 0.003 0.000 0.216 157 G HA3 -0.144 3.818 3.960 0.003 0.000 0.216 157 G C 1.551 176.335 174.900 -0.194 0.000 1.162 157 G CA 0.717 45.687 45.100 -0.218 0.000 0.777 157 G HN 0.619 nan 8.290 nan 0.000 0.539 158 Q N 0.169 119.903 119.800 -0.109 0.000 2.124 158 Q HA -0.030 4.312 4.340 0.003 0.000 0.202 158 Q C 2.992 179.055 176.000 0.105 0.000 0.977 158 Q CA 1.174 56.981 55.803 0.007 0.000 0.850 158 Q CB -0.264 28.533 28.738 0.098 0.000 0.901 158 Q HN 0.486 nan 8.270 nan 0.000 0.429 159 A N 0.333 123.209 122.820 0.094 0.000 1.933 159 A HA -0.147 4.175 4.320 0.003 0.000 0.218 159 A C 2.306 179.961 177.584 0.118 0.000 1.175 159 A CA 1.302 53.428 52.037 0.149 0.000 0.628 159 A CB -0.630 18.469 19.000 0.165 0.000 0.814 159 A HN 0.222 nan 8.150 nan 0.000 0.444 160 V N -1.377 118.573 119.914 0.061 0.000 2.407 160 V HA -0.270 3.852 4.120 0.003 0.000 0.248 160 V C 2.389 178.636 176.094 0.256 0.000 1.055 160 V CA 1.887 64.256 62.300 0.114 0.000 1.049 160 V CB -1.015 30.846 31.823 0.063 0.000 0.662 160 V HN 0.623 nan 8.190 nan 0.000 0.455 161 Y N 1.200 121.509 120.300 0.016 0.000 2.163 161 Y HA -0.165 4.387 4.550 0.004 0.000 0.288 161 Y C 2.868 178.788 175.900 0.033 0.000 1.136 161 Y CA 1.441 59.552 58.100 0.020 0.000 1.147 161 Y CB -1.399 37.069 38.460 0.014 0.000 0.987 161 Y HN 0.243 nan 8.280 nan 0.000 0.509 162 T N 0.088 114.765 114.554 0.205 0.000 2.684 162 T HA -0.251 4.101 4.350 0.003 0.000 0.267 162 T C 2.115 176.879 174.700 0.107 0.000 1.036 162 T CA 1.742 63.924 62.100 0.138 0.000 1.148 162 T CB -0.275 68.689 68.868 0.159 0.000 0.863 162 T HN 0.247 nan 8.240 nan 0.000 0.436 163 R N 0.957 121.528 120.500 0.118 0.000 2.083 163 R HA -0.110 4.232 4.340 0.003 0.000 0.237 163 R C 2.556 178.890 176.300 0.058 0.000 1.137 163 R CA 1.510 57.664 56.100 0.091 0.000 0.951 163 R CB -0.128 30.229 30.300 0.094 0.000 0.851 163 R HN 0.358 nan 8.270 nan 0.000 0.434 164 R N 0.067 120.595 120.500 0.048 0.000 2.096 164 R HA -0.083 4.259 4.340 0.003 0.000 0.235 164 R C 2.368 178.656 176.300 -0.020 0.000 1.127 164 R CA 1.364 57.464 56.100 0.000 0.000 0.968 164 R CB -0.248 30.024 30.300 -0.047 0.000 0.861 164 R HN 0.279 nan 8.270 nan 0.000 0.440 165 L N -0.168 121.046 121.223 -0.015 0.000 2.217 165 L HA -0.086 4.256 4.340 0.003 0.000 0.211 165 L C 2.089 178.961 176.870 0.003 0.000 1.107 165 L CA 0.630 55.459 54.840 -0.018 0.000 0.783 165 L CB -0.077 41.974 42.059 -0.014 0.000 0.919 165 L HN 0.015 nan 8.230 nan 0.000 0.442 166 V N 0.116 120.043 119.914 0.023 0.000 2.500 166 V HA -0.103 4.019 4.120 0.003 0.000 0.243 166 V C 1.869 177.978 176.094 0.025 0.000 1.039 166 V CA 1.522 63.839 62.300 0.029 0.000 1.053 166 V CB 0.232 32.083 31.823 0.047 0.000 0.695 166 V HN 0.481 nan 8.190 nan 0.000 0.463 167 I N -2.580 118.005 120.570 0.026 0.000 4.139 167 I HA 0.568 4.740 4.170 0.003 0.000 0.335 167 I C 1.371 177.496 176.117 0.014 0.000 1.327 167 I CA 0.792 62.106 61.300 0.023 0.000 1.112 167 I CB 0.568 38.586 38.000 0.031 0.000 1.058 167 I HN 0.340 nan 8.210 nan 0.000 0.396 168 G N 2.614 111.418 108.800 0.006 0.000 2.159 168 G HA2 -0.300 3.662 3.960 0.003 0.000 0.256 168 G HA3 -0.300 3.662 3.960 0.003 0.000 0.256 168 G C 0.117 175.015 174.900 -0.003 0.000 0.977 168 G CA 0.740 45.838 45.100 -0.004 0.000 0.652 168 G HN 0.815 nan 8.290 nan 0.000 0.531 169 K N 0.000 120.404 120.400 0.007 0.000 2.780 169 K HA 0.000 4.322 4.320 0.003 0.000 0.191 169 K CA 0.000 56.293 56.287 0.010 0.000 0.838 169 K CB 0.000 32.508 32.500 0.012 0.000 1.064 169 K HN 0.000 nan 8.250 nan 0.000 0.543