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 3ewo_1_B DATA FIRST_RESID 8 DATA SEQUENCE KPKFLEYKTC VGDLAVVIAK ALDEFKEFCI VNAANEHMSH GGGVAKAIAD DATA SEQUENCE FCGPDFVEYC ADYVKKHGPQ QKLVTPSFVK GIQCVNNVVG PRHGDSNLRE DATA SEQUENCE KLVAAYKSVL VGGVVNYVVP VLSSGIXGVD FKISIDAMRE AFKGCAIRVL DATA SEQUENCE LFSLSQEHID YFDATC 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.541 176.600 -0.098 0.000 0.988 8 K CA 0.000 56.237 56.287 -0.083 0.000 0.838 8 K CB 0.000 32.461 32.500 -0.065 0.000 1.064 9 P HA 0.231 nan 4.420 nan 0.000 0.279 9 P C 0.150 177.332 177.300 -0.196 0.000 1.252 9 P CA -0.529 62.460 63.100 -0.186 0.000 0.811 9 P CB 1.442 33.018 31.700 -0.208 0.000 1.035 10 K N 0.481 120.692 120.400 -0.315 0.000 2.148 10 K HA 0.002 4.321 4.320 -0.002 0.000 0.204 10 K C 0.425 176.977 176.600 -0.080 0.000 1.050 10 K CA 1.262 57.414 56.287 -0.224 0.000 0.942 10 K CB -0.337 31.986 32.500 -0.295 0.000 0.724 10 K HN 0.608 nan 8.250 nan 0.000 0.446 11 F N -3.759 116.175 119.950 -0.028 0.000 2.807 11 F HA 0.279 4.805 4.527 -0.002 0.000 0.316 11 F C -1.365 174.398 175.800 -0.062 0.000 1.162 11 F CA -2.207 55.771 58.000 -0.036 0.000 0.910 11 F CB 0.107 39.095 39.000 -0.021 0.000 1.314 11 F HN -0.288 nan 8.300 nan 0.000 0.454 12 L N 2.045 123.396 121.223 0.215 0.000 2.601 12 L HA 0.227 4.566 4.340 -0.002 0.000 0.277 12 L C -0.422 176.455 176.870 0.012 0.000 1.219 12 L CA 0.889 55.730 54.840 0.001 0.000 0.915 12 L CB -0.179 41.840 42.059 -0.067 0.000 1.160 12 L HN 0.682 nan 8.230 nan 0.000 0.494 13 E N 4.637 124.755 120.200 -0.137 0.000 2.222 13 E HA 0.365 4.713 4.350 -0.002 0.000 0.267 13 E C -1.560 174.985 176.600 -0.091 0.000 0.884 13 E CA -0.585 55.787 56.400 -0.046 0.000 0.764 13 E CB 1.587 31.283 29.700 -0.006 0.000 1.169 13 E HN 0.533 nan 8.360 nan 0.000 0.413 14 Y N 1.049 121.470 120.300 0.203 0.000 2.468 14 Y HA 0.469 5.018 4.550 -0.003 0.000 0.342 14 Y C 0.169 176.195 175.900 0.209 0.000 1.021 14 Y CA -0.762 57.487 58.100 0.248 0.000 1.079 14 Y CB 1.971 40.686 38.460 0.425 0.000 1.226 14 Y HN 0.227 nan 8.280 nan 0.000 0.460 15 K N 0.539 121.158 120.400 0.365 0.000 2.444 15 K HA 0.680 4.999 4.320 -0.002 0.000 0.252 15 K C -1.096 175.598 176.600 0.156 0.000 0.993 15 K CA -0.959 55.449 56.287 0.202 0.000 0.847 15 K CB 2.441 34.982 32.500 0.068 0.000 1.340 15 K HN 0.714 nan 8.250 nan 0.000 0.446 16 T N -2.862 111.750 114.554 0.098 0.000 2.901 16 T HA 0.634 4.983 4.350 -0.002 0.000 0.293 16 T C -1.170 173.552 174.700 0.037 0.000 1.084 16 T CA -0.782 61.357 62.100 0.065 0.000 1.008 16 T CB 1.522 70.452 68.868 0.103 0.000 1.170 16 T HN 0.670 nan 8.240 nan 0.000 0.509 17 C N 2.068 121.400 119.300 0.053 0.000 2.752 17 C HA 0.652 5.110 4.460 -0.002 0.000 0.360 17 C C -1.061 173.970 174.990 0.068 0.000 1.081 17 C CA -0.344 58.696 59.018 0.036 0.000 1.272 17 C CB 0.366 28.104 27.740 -0.004 0.000 1.754 17 C HN 0.939 nan 8.230 nan 0.000 0.483 18 V N 6.142 126.078 119.914 0.037 0.000 2.383 18 V HA 0.931 5.050 4.120 -0.002 0.000 0.275 18 V C 0.856 176.962 176.094 0.019 0.000 1.036 18 V CA 1.067 63.385 62.300 0.030 0.000 0.889 18 V CB 0.815 32.642 31.823 0.007 0.000 0.985 18 V HN 1.381 nan 8.190 nan 0.000 0.459 19 G N 3.906 112.727 108.800 0.035 0.000 2.320 19 G HA2 0.382 4.340 3.960 -0.002 0.000 0.297 19 G HA3 0.382 4.340 3.960 -0.002 0.000 0.297 19 G C -1.534 173.384 174.900 0.029 0.000 1.344 19 G CA -0.501 44.606 45.100 0.012 0.000 0.851 19 G HN 0.776 nan 8.290 nan 0.000 0.567 20 D N -0.655 119.748 120.400 0.005 0.000 2.371 20 D HA 0.361 4.999 4.640 -0.002 0.000 0.242 20 D C 1.696 177.962 176.300 -0.057 0.000 1.218 20 D CA -0.697 53.307 54.000 0.006 0.000 0.945 20 D CB 0.828 41.635 40.800 0.012 0.000 1.137 20 D HN 0.396 nan 8.370 nan 0.000 0.464 21 L N 1.193 122.370 121.223 -0.077 0.000 2.013 21 L HA -0.151 4.188 4.340 -0.002 0.000 0.212 21 L C 2.333 179.032 176.870 -0.286 0.000 1.073 21 L CA 2.625 57.322 54.840 -0.239 0.000 0.753 21 L CB -1.272 40.662 42.059 -0.209 0.000 0.890 21 L HN 0.655 nan 8.230 nan 0.000 0.432 22 A N -0.928 121.815 122.820 -0.129 0.000 1.903 22 A HA -0.259 4.060 4.320 -0.002 0.000 0.219 22 A C 2.402 179.932 177.584 -0.089 0.000 1.191 22 A CA 2.910 54.917 52.037 -0.050 0.000 0.638 22 A CB -1.519 17.526 19.000 0.075 0.000 0.823 22 A HN 0.554 nan 8.150 nan 0.000 0.451 23 V N -1.900 117.962 119.914 -0.088 0.000 2.427 23 V HA -0.144 3.975 4.120 -0.002 0.000 0.248 23 V C 2.143 178.142 176.094 -0.157 0.000 1.051 23 V CA 2.252 64.497 62.300 -0.092 0.000 1.048 23 V CB -1.051 30.738 31.823 -0.058 0.000 0.666 23 V HN 0.229 nan 8.190 nan 0.000 0.456 24 V N 0.511 120.286 119.914 -0.231 0.000 2.287 24 V HA -0.206 3.912 4.120 -0.002 0.000 0.248 24 V C 2.666 178.519 176.094 -0.401 0.000 1.053 24 V CA 2.441 64.531 62.300 -0.350 0.000 1.027 24 V CB -0.649 30.815 31.823 -0.599 0.000 0.646 24 V HN 0.481 nan 8.190 nan 0.000 0.447 25 I N 0.380 120.712 120.570 -0.397 0.000 2.252 25 I HA -0.166 4.002 4.170 -0.002 0.000 0.245 25 I C 2.737 178.757 176.117 -0.161 0.000 1.102 25 I CA 1.776 62.885 61.300 -0.318 0.000 1.385 25 I CB -1.606 36.148 38.000 -0.411 0.000 1.064 25 I HN 0.308 nan 8.210 nan 0.000 0.414 26 A N 0.970 123.718 122.820 -0.119 0.000 1.892 26 A HA -0.282 4.037 4.320 -0.002 0.000 0.218 26 A C 2.478 179.996 177.584 -0.109 0.000 1.188 26 A CA 2.212 54.211 52.037 -0.063 0.000 0.631 26 A CB -0.639 18.334 19.000 -0.043 0.000 0.822 26 A HN 0.410 nan 8.150 nan 0.000 0.447 27 K N -0.481 119.815 120.400 -0.173 0.000 2.057 27 K HA -0.052 4.267 4.320 -0.002 0.000 0.206 27 K C 2.196 178.602 176.600 -0.323 0.000 1.050 27 K CA 1.195 57.353 56.287 -0.214 0.000 0.935 27 K CB -0.353 32.018 32.500 -0.215 0.000 0.715 27 K HN 0.351 nan 8.250 nan 0.000 0.439 28 A N 1.638 124.197 122.820 -0.435 0.000 1.902 28 A HA -0.138 4.181 4.320 -0.002 0.000 0.217 28 A C 2.153 179.558 177.584 -0.298 0.000 1.181 28 A CA 1.355 52.985 52.037 -0.678 0.000 0.623 28 A CB -0.698 17.587 19.000 -1.192 0.000 0.818 28 A HN 0.343 nan 8.150 nan 0.000 0.443 29 L N -0.812 120.406 121.223 -0.008 0.000 2.079 29 L HA -0.240 4.099 4.340 -0.002 0.000 0.210 29 L C 2.165 179.072 176.870 0.062 0.000 1.081 29 L CA 1.734 56.688 54.840 0.190 0.000 0.752 29 L CB -0.562 41.593 42.059 0.159 0.000 0.896 29 L HN 0.341 nan 8.230 nan 0.000 0.433 30 D N -0.757 119.616 120.400 -0.044 0.000 2.120 30 D HA -0.134 4.505 4.640 -0.002 0.000 0.202 30 D C 2.253 178.496 176.300 -0.094 0.000 0.972 30 D CA 0.800 54.764 54.000 -0.060 0.000 0.837 30 D CB 0.133 40.884 40.800 -0.082 0.000 0.989 30 D HN 0.203 nan 8.370 nan 0.000 0.469 31 E N -0.598 119.462 120.200 -0.233 0.000 2.107 31 E HA -0.079 4.269 4.350 -0.002 0.000 0.191 31 E C 1.391 177.907 176.600 -0.139 0.000 0.982 31 E CA 0.779 56.983 56.400 -0.328 0.000 0.809 31 E CB -0.017 29.245 29.700 -0.731 0.000 0.756 31 E HN 0.364 nan 8.360 nan 0.000 0.459 32 F N 0.108 120.053 119.950 -0.009 0.000 2.637 32 F HA 0.197 4.723 4.527 -0.002 0.000 0.284 32 F C 1.860 177.708 175.800 0.079 0.000 1.105 32 F CA 0.339 58.361 58.000 0.038 0.000 1.356 32 F CB 0.200 39.246 39.000 0.078 0.000 1.096 32 F HN -0.034 nan 8.300 nan 0.000 0.616 33 K N 1.676 122.248 120.400 0.286 0.000 7.487 33 K HA -0.340 3.978 4.320 -0.002 0.000 0.481 33 K C -0.276 176.436 176.600 0.188 0.000 0.360 33 K CA 2.133 58.528 56.287 0.180 0.000 1.960 33 K CB -1.927 30.632 32.500 0.098 0.000 0.652 33 K HN 0.464 nan 8.250 nan 0.000 0.846 34 E N 0.794 121.108 120.200 0.189 0.000 2.314 34 E HA 0.704 5.053 4.350 -0.002 0.000 0.272 34 E C -0.473 176.151 176.600 0.040 0.000 0.884 34 E CA -0.676 55.717 56.400 -0.012 0.000 0.753 34 E CB 1.513 31.155 29.700 -0.096 0.000 1.213 34 E HN 0.421 nan 8.360 nan 0.000 0.432 35 F N -0.471 119.402 119.950 -0.128 0.000 2.770 35 F HA 0.571 5.096 4.527 -0.004 0.000 0.313 35 F C -1.441 174.221 175.800 -0.230 0.000 1.154 35 F CA -1.644 56.219 58.000 -0.229 0.000 0.923 35 F CB 0.721 39.680 39.000 -0.069 0.000 1.301 35 F HN 0.709 nan 8.300 nan 0.000 0.449 36 C N 3.128 122.358 119.300 -0.117 0.000 2.341 36 C HA 0.806 5.265 4.460 -0.002 0.000 0.338 36 C C -0.059 175.061 174.990 0.217 0.000 1.257 36 C CA -0.692 58.279 59.018 -0.078 0.000 1.883 36 C CB 0.053 27.660 27.740 -0.222 0.000 2.334 36 C HN 0.902 nan 8.230 nan 0.000 0.524 37 I N 6.400 127.081 120.570 0.186 0.000 2.359 37 I HA 0.518 4.686 4.170 -0.002 0.000 0.294 37 I C -0.504 175.728 176.117 0.192 0.000 0.987 37 I CA -0.302 61.134 61.300 0.228 0.000 1.225 37 I CB 1.452 39.546 38.000 0.156 0.000 1.366 37 I HN 0.550 nan 8.210 nan 0.000 0.466 38 V N 7.073 127.149 119.914 0.270 0.000 2.432 38 V HA 0.277 4.395 4.120 -0.002 0.000 0.275 38 V C 0.014 176.235 176.094 0.211 0.000 1.043 38 V CA -0.526 61.917 62.300 0.239 0.000 0.925 38 V CB 1.282 33.267 31.823 0.269 0.000 0.985 38 V HN 0.706 nan 8.190 nan 0.000 0.466 39 N N 3.595 122.388 118.700 0.156 0.000 2.421 39 N HA 0.473 5.211 4.740 -0.002 0.000 0.285 39 N C -0.076 175.506 175.510 0.120 0.000 1.027 39 N CA -0.418 52.718 53.050 0.142 0.000 0.918 39 N CB 1.735 40.299 38.487 0.127 0.000 1.152 39 N HN 0.794 nan 8.380 nan 0.000 0.485 40 A N 2.762 125.643 122.820 0.102 0.000 2.797 40 A HA 0.565 4.884 4.320 -0.002 0.000 0.296 40 A C 0.371 178.021 177.584 0.111 0.000 1.580 40 A CA -0.373 51.704 52.037 0.067 0.000 1.277 40 A CB -1.121 17.902 19.000 0.038 0.000 1.101 40 A HN 0.754 nan 8.150 nan 0.000 0.562 41 A N 2.890 125.786 122.820 0.126 0.000 2.252 41 A HA 0.645 4.963 4.320 -0.002 0.000 0.305 41 A C 0.344 178.001 177.584 0.123 0.000 1.097 41 A CA -0.459 51.689 52.037 0.186 0.000 0.849 41 A CB 0.328 19.469 19.000 0.234 0.000 1.142 41 A HN 0.950 nan 8.150 nan 0.000 0.499 42 N N -1.249 117.525 118.700 0.123 0.000 2.477 42 N HA 0.296 5.035 4.740 -0.002 0.000 0.284 42 N C 0.409 175.961 175.510 0.070 0.000 1.182 42 N CA -0.078 53.023 53.050 0.085 0.000 0.949 42 N CB 0.640 39.176 38.487 0.082 0.000 1.204 42 N HN 0.742 nan 8.380 nan 0.000 0.526 43 E N -1.191 119.043 120.200 0.057 0.000 2.338 43 E HA -0.240 4.109 4.350 -0.002 0.000 0.197 43 E C 0.271 176.804 176.600 -0.111 0.000 1.007 43 E CA 1.046 57.439 56.400 -0.012 0.000 0.849 43 E CB -0.352 29.332 29.700 -0.027 0.000 0.774 43 E HN 0.618 nan 8.360 nan 0.000 0.506 44 H N 0.050 119.119 119.070 -0.001 0.000 2.551 44 H HA 0.186 4.741 4.556 -0.003 0.000 0.271 44 H C 0.322 175.604 175.328 -0.076 0.000 0.984 44 H CA 0.420 56.455 56.048 -0.021 0.000 1.164 44 H CB 0.556 30.302 29.762 -0.027 0.000 1.437 44 H HN 0.143 nan 8.280 nan 0.000 0.550 45 M N 0.699 120.280 119.600 -0.032 0.000 2.461 45 M HA -0.180 4.298 4.480 -0.002 0.000 0.203 45 M C 0.185 176.095 176.300 -0.649 0.000 0.428 45 M CA 0.330 55.493 55.300 -0.229 0.000 0.509 45 M CB -2.576 29.964 32.600 -0.099 0.000 1.851 45 M HN 0.025 nan 8.290 nan 0.000 0.834 46 S N 0.516 116.010 115.700 -0.345 0.000 2.430 46 S HA 0.355 4.824 4.470 -0.002 0.000 0.289 46 S C 0.597 175.093 174.600 -0.172 0.000 1.143 46 S CA -0.363 57.673 58.200 -0.272 0.000 1.067 46 S CB 0.370 63.523 63.200 -0.077 0.000 0.964 46 S HN 0.364 nan 8.310 nan 0.000 0.485 47 H N 3.684 122.804 119.070 0.082 0.000 2.524 47 H HA 0.259 4.814 4.556 -0.002 0.000 0.297 47 H C 1.615 177.012 175.328 0.114 0.000 1.115 47 H CA -0.056 56.065 56.048 0.121 0.000 1.027 47 H CB -0.060 29.808 29.762 0.177 0.000 1.591 47 H HN 0.735 nan 8.280 nan 0.000 0.543 48 G N -0.152 108.745 108.800 0.161 0.000 2.650 48 G HA2 0.112 4.071 3.960 -0.002 0.000 0.214 48 G HA3 0.112 4.071 3.960 -0.002 0.000 0.214 48 G C 0.787 175.756 174.900 0.114 0.000 1.136 48 G CA 0.479 45.650 45.100 0.119 0.000 0.789 48 G HN 0.472 nan 8.290 nan 0.000 0.536 49 G N -2.407 106.470 108.800 0.128 0.000 2.660 49 G HA2 0.622 4.581 3.960 -0.002 0.000 0.294 49 G HA3 0.622 4.581 3.960 -0.002 0.000 0.294 49 G C 0.331 175.300 174.900 0.116 0.000 1.369 49 G CA 0.036 45.199 45.100 0.105 0.000 0.912 49 G HN 1.153 nan 8.290 nan 0.000 0.479 50 G N -1.003 107.856 108.800 0.097 0.000 2.564 50 G HA2 -0.091 3.868 3.960 -0.002 0.000 0.273 50 G HA3 -0.091 3.868 3.960 -0.002 0.000 0.273 50 G C 1.367 176.336 174.900 0.114 0.000 1.242 50 G CA 1.384 46.541 45.100 0.096 0.000 0.951 50 G HN 1.875 nan 8.290 nan 0.000 0.564 51 V N -1.156 118.831 119.914 0.121 0.000 2.490 51 V HA 0.138 4.256 4.120 -0.002 0.000 0.250 51 V C 3.321 179.503 176.094 0.147 0.000 1.061 51 V CA 2.876 65.267 62.300 0.153 0.000 1.064 51 V CB -1.804 30.131 31.823 0.187 0.000 0.670 51 V HN 2.036 nan 8.190 nan 0.000 0.461 52 A N 0.733 123.646 122.820 0.155 0.000 1.883 52 A HA -0.276 4.043 4.320 -0.002 0.000 0.217 52 A C 2.422 180.121 177.584 0.191 0.000 1.186 52 A CA 2.459 54.604 52.037 0.180 0.000 0.624 52 A CB -0.612 18.558 19.000 0.284 0.000 0.822 52 A HN 0.577 nan 8.150 nan 0.000 0.444 53 K N -0.399 120.114 120.400 0.188 0.000 2.057 53 K HA -0.113 4.206 4.320 -0.002 0.000 0.207 53 K C 2.193 178.886 176.600 0.156 0.000 1.049 53 K CA 1.279 57.673 56.287 0.178 0.000 0.931 53 K CB -0.377 32.208 32.500 0.142 0.000 0.714 53 K HN 0.364 nan 8.250 nan 0.000 0.440 54 A N 1.647 124.547 122.820 0.132 0.000 1.892 54 A HA -0.191 4.128 4.320 -0.002 0.000 0.218 54 A C 2.037 179.693 177.584 0.121 0.000 1.188 54 A CA 1.648 53.756 52.037 0.118 0.000 0.631 54 A CB -0.551 18.507 19.000 0.097 0.000 0.822 54 A HN 0.311 nan 8.150 nan 0.000 0.447 55 I N -0.210 120.410 120.570 0.084 0.000 2.202 55 I HA -0.196 3.972 4.170 -0.002 0.000 0.242 55 I C 2.974 179.114 176.117 0.039 0.000 1.091 55 I CA 1.380 62.683 61.300 0.005 0.000 1.368 55 I CB -1.741 36.211 38.000 -0.080 0.000 1.058 55 I HN 0.363 nan 8.210 nan 0.000 0.410 56 A N 0.583 123.518 122.820 0.193 0.000 1.902 56 A HA -0.221 4.098 4.320 -0.002 0.000 0.217 56 A C 2.009 179.758 177.584 0.274 0.000 1.181 56 A CA 1.987 54.265 52.037 0.402 0.000 0.623 56 A CB -0.633 18.622 19.000 0.426 0.000 0.818 56 A HN 0.357 nan 8.150 nan 0.000 0.443 57 D N -1.502 119.022 120.400 0.207 0.000 2.178 57 D HA -0.084 4.554 4.640 -0.002 0.000 0.202 57 D C 1.567 177.950 176.300 0.139 0.000 0.974 57 D CA 0.916 55.010 54.000 0.157 0.000 0.841 57 D CB -0.302 40.581 40.800 0.137 0.000 0.953 57 D HN 0.483 nan 8.370 nan 0.000 0.478 58 F N 0.638 120.598 119.950 0.016 0.000 2.128 58 F HA -0.151 4.375 4.527 -0.001 0.000 0.295 58 F C 2.266 178.054 175.800 -0.020 0.000 1.100 58 F CA 1.124 59.115 58.000 -0.015 0.000 1.260 58 F CB -0.027 38.944 39.000 -0.049 0.000 1.009 58 F HN -0.036 nan 8.300 nan 0.000 0.476 59 C N 0.350 119.732 119.300 0.137 0.000 2.485 59 C HA 0.491 4.949 4.460 -0.002 0.000 0.278 59 C C 1.276 176.344 174.990 0.129 0.000 1.356 59 C CA 0.657 59.717 59.018 0.070 0.000 1.747 59 C CB -1.175 26.461 27.740 -0.174 0.000 2.001 59 C HN 0.866 nan 8.230 nan 0.000 0.501 60 G N 0.526 109.431 108.800 0.175 0.000 2.610 60 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.304 60 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.304 60 G C -2.293 172.704 174.900 0.163 0.000 1.309 60 G CA -0.139 45.037 45.100 0.127 0.000 0.906 60 G HN 0.019 nan 8.290 nan 0.000 0.521 61 P HA 0.050 nan 4.420 nan 0.000 0.218 61 P C 1.201 178.494 177.300 -0.011 0.000 1.149 61 P CA 1.645 64.763 63.100 0.030 0.000 0.817 61 P CB 0.018 31.710 31.700 -0.013 0.000 0.785 62 D N -1.404 118.899 120.400 -0.162 0.000 2.144 62 D HA -0.145 4.494 4.640 -0.002 0.000 0.200 62 D C 1.682 177.974 176.300 -0.013 0.000 0.978 62 D CA 0.896 54.662 54.000 -0.390 0.000 0.833 62 D CB -0.780 39.225 40.800 -1.325 0.000 0.961 62 D HN 0.149 nan 8.370 nan 0.000 0.470 63 F N 1.742 121.749 119.950 0.095 0.000 2.084 63 F HA -0.188 4.338 4.527 -0.002 0.000 0.296 63 F C 2.168 178.161 175.800 0.322 0.000 1.111 63 F CA 0.999 59.233 58.000 0.391 0.000 1.224 63 F CB -0.588 38.607 39.000 0.326 0.000 0.991 63 F HN -0.232 nan 8.300 nan 0.000 0.471 64 V N 0.933 120.861 119.914 0.024 0.000 2.282 64 V HA -0.367 3.751 4.120 -0.002 0.000 0.249 64 V C 2.491 178.573 176.094 -0.020 0.000 1.057 64 V CA 2.482 64.755 62.300 -0.045 0.000 1.032 64 V CB -0.931 30.954 31.823 0.105 0.000 0.645 64 V HN 0.519 nan 8.190 nan 0.000 0.447 65 E N -1.134 119.089 120.200 0.038 0.000 2.106 65 E HA -0.257 4.092 4.350 -0.002 0.000 0.192 65 E C 2.160 178.803 176.600 0.072 0.000 0.984 65 E CA 1.331 57.754 56.400 0.039 0.000 0.806 65 E CB -0.257 29.460 29.700 0.029 0.000 0.750 65 E HN 0.710 nan 8.360 nan 0.000 0.458 66 Y N 0.564 120.903 120.300 0.065 0.000 2.114 66 Y HA -0.352 4.196 4.550 -0.002 0.000 0.282 66 Y C 2.352 178.309 175.900 0.095 0.000 1.165 66 Y CA 2.042 60.225 58.100 0.138 0.000 1.148 66 Y CB -0.440 38.180 38.460 0.268 0.000 0.972 66 Y HN 0.193 nan 8.280 nan 0.000 0.504 67 C N -0.056 119.338 119.300 0.157 0.000 2.453 67 C HA -0.107 4.352 4.460 -0.002 0.000 0.277 67 C C 3.043 178.057 174.990 0.039 0.000 1.262 67 C CA 1.027 60.097 59.018 0.087 0.000 1.718 67 C CB -1.735 25.989 27.740 -0.026 0.000 2.031 67 C HN 0.752 nan 8.230 nan 0.000 0.480 68 A N 0.979 123.794 122.820 -0.009 0.000 1.873 68 A HA -0.249 4.070 4.320 -0.002 0.000 0.218 68 A C 1.763 179.346 177.584 -0.001 0.000 1.193 68 A CA 2.424 54.455 52.037 -0.010 0.000 0.629 68 A CB -0.748 18.241 19.000 -0.018 0.000 0.826 68 A HN 0.541 nan 8.150 nan 0.000 0.447 69 D N -2.125 118.258 120.400 -0.028 0.000 2.144 69 D HA -0.131 4.507 4.640 -0.002 0.000 0.199 69 D C 1.668 177.927 176.300 -0.067 0.000 0.984 69 D CA 1.385 55.346 54.000 -0.066 0.000 0.834 69 D CB -0.359 40.380 40.800 -0.102 0.000 0.955 69 D HN 0.656 nan 8.370 nan 0.000 0.465 70 Y N 0.895 121.102 120.300 -0.156 0.000 2.184 70 Y HA -0.171 4.378 4.550 -0.002 0.000 0.290 70 Y C 2.251 178.171 175.900 0.032 0.000 1.129 70 Y CA 1.028 59.093 58.100 -0.058 0.000 1.144 70 Y CB -0.086 38.325 38.460 -0.081 0.000 0.995 70 Y HN -0.224 nan 8.280 nan 0.000 0.513 71 V N 1.057 121.108 119.914 0.228 0.000 2.407 71 V HA -0.310 3.809 4.120 -0.002 0.000 0.248 71 V C 2.345 178.454 176.094 0.024 0.000 1.055 71 V CA 2.245 64.619 62.300 0.124 0.000 1.049 71 V CB -0.653 31.212 31.823 0.070 0.000 0.662 71 V HN 0.349 nan 8.190 nan 0.000 0.455 72 K N 0.355 120.751 120.400 -0.007 0.000 2.057 72 K HA -0.251 4.068 4.320 -0.002 0.000 0.207 72 K C 2.294 178.823 176.600 -0.118 0.000 1.049 72 K CA 1.866 58.126 56.287 -0.045 0.000 0.931 72 K CB -0.114 32.357 32.500 -0.049 0.000 0.714 72 K HN 0.403 nan 8.250 nan 0.000 0.440 73 K N -0.746 119.519 120.400 -0.225 0.000 2.044 73 K HA -0.108 4.211 4.320 -0.002 0.000 0.204 73 K C 1.461 177.791 176.600 -0.451 0.000 1.049 73 K CA 1.153 57.191 56.287 -0.416 0.000 0.945 73 K CB 0.106 32.199 32.500 -0.677 0.000 0.724 73 K HN 0.324 nan 8.250 nan 0.000 0.440 74 H N -0.948 117.987 119.070 -0.224 0.000 2.652 74 H HA 0.216 4.771 4.556 -0.003 0.000 0.274 74 H C 0.646 175.927 175.328 -0.078 0.000 1.021 74 H CA 0.658 56.594 56.048 -0.187 0.000 1.187 74 H CB 1.095 30.673 29.762 -0.307 0.000 1.505 74 H HN 0.442 nan 8.280 nan 0.000 0.530 75 G N 2.084 110.904 108.800 0.033 0.000 2.712 75 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.683 75 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.683 75 G C -2.763 172.120 174.900 -0.027 0.000 1.320 75 G CA -0.992 44.109 45.100 0.002 0.000 0.847 75 G HN -0.016 nan 8.290 nan 0.000 0.553 76 P HA 0.197 nan 4.420 nan 0.000 0.266 76 P C -0.623 176.632 177.300 -0.075 0.000 1.193 76 P CA 0.475 63.411 63.100 -0.272 0.000 0.770 76 P CB 0.625 32.042 31.700 -0.472 0.000 0.836 77 Q N 1.774 121.547 119.800 -0.046 0.000 2.375 77 Q HA 0.215 4.554 4.340 -0.002 0.000 0.271 77 Q C 0.726 176.726 176.000 -0.001 0.000 1.074 77 Q CA -0.733 55.077 55.803 0.012 0.000 0.808 77 Q CB 2.174 30.939 28.738 0.045 0.000 1.327 77 Q HN 0.344 nan 8.270 nan 0.000 0.441 78 Q N 0.546 120.350 119.800 0.006 0.000 2.402 78 Q HA 0.124 4.463 4.340 -0.002 0.000 0.206 78 Q C -0.025 175.981 176.000 0.009 0.000 0.919 78 Q CA 0.703 56.509 55.803 0.005 0.000 0.923 78 Q CB 0.784 29.523 28.738 0.003 0.000 1.048 78 Q HN 0.485 nan 8.270 nan 0.000 0.515 79 K N 0.118 120.524 120.400 0.010 0.000 2.535 79 K HA 0.454 4.773 4.320 -0.002 0.000 0.251 79 K C -2.030 174.562 176.600 -0.014 0.000 0.942 79 K CA -0.664 55.629 56.287 0.011 0.000 0.798 79 K CB 1.486 33.995 32.500 0.015 0.000 1.267 79 K HN -0.023 nan 8.250 nan 0.000 0.434 80 L N 4.421 125.633 121.223 -0.018 0.000 2.528 80 L HA 0.406 4.745 4.340 -0.002 0.000 0.267 80 L C -1.826 175.013 176.870 -0.052 0.000 0.961 80 L CA -0.497 54.282 54.840 -0.102 0.000 0.866 80 L CB 2.062 44.020 42.059 -0.167 0.000 1.248 80 L HN 0.435 nan 8.230 nan 0.000 0.404 81 V N 3.831 123.700 119.914 -0.076 0.000 2.432 81 V HA 0.750 4.868 4.120 -0.002 0.000 0.275 81 V C 0.434 176.470 176.094 -0.098 0.000 1.043 81 V CA 0.181 62.454 62.300 -0.045 0.000 0.925 81 V CB 1.416 33.220 31.823 -0.032 0.000 0.985 81 V HN 0.915 nan 8.190 nan 0.000 0.466 82 T N 3.732 118.220 114.554 -0.111 0.000 2.901 82 T HA 0.648 4.996 4.350 -0.002 0.000 0.293 82 T C -3.042 171.432 174.700 -0.376 0.000 1.084 82 T CA -2.278 59.631 62.100 -0.317 0.000 1.008 82 T CB 2.299 71.111 68.868 -0.093 0.000 1.170 82 T HN 0.407 nan 8.240 nan 0.000 0.509 83 P HA 0.116 nan 4.420 nan 0.000 0.268 83 P C 0.703 177.734 177.300 -0.449 0.000 1.208 83 P CA -0.170 62.514 63.100 -0.693 0.000 0.777 83 P CB 0.731 31.666 31.700 -1.276 0.000 0.875 84 S N 0.764 116.206 115.700 -0.429 0.000 2.497 84 S HA 0.067 4.535 4.470 -0.002 0.000 0.221 84 S C 0.705 175.297 174.600 -0.013 0.000 1.037 84 S CA -0.144 57.922 58.200 -0.223 0.000 0.920 84 S CB -0.879 62.190 63.200 -0.218 0.000 0.800 84 S HN 0.339 nan 8.310 nan 0.000 0.505 85 F N 0.686 120.608 119.950 -0.047 0.000 3.093 85 F HA -0.142 4.383 4.527 -0.004 0.000 0.287 85 F C -0.367 175.407 175.800 -0.044 0.000 0.882 85 F CA 0.176 58.160 58.000 -0.027 0.000 1.063 85 F CB -2.244 36.767 39.000 0.018 0.000 1.097 85 F HN 0.125 nan 8.300 nan 0.000 0.604 86 V N 0.206 120.137 119.914 0.028 0.000 2.577 86 V HA 0.341 4.460 4.120 -0.002 0.000 0.303 86 V C 0.308 176.373 176.094 -0.048 0.000 1.042 86 V CA -1.714 60.595 62.300 0.016 0.000 0.872 86 V CB 2.057 33.931 31.823 0.085 0.000 0.998 86 V HN -0.073 nan 8.190 nan 0.000 0.423 87 K N 2.826 123.207 120.400 -0.032 0.000 2.511 87 K HA 0.271 4.590 4.320 -0.002 0.000 0.280 87 K C 1.365 177.908 176.600 -0.096 0.000 1.008 87 K CA 1.010 57.262 56.287 -0.058 0.000 1.050 87 K CB 0.025 32.507 32.500 -0.029 0.000 0.889 87 K HN 1.260 nan 8.250 nan 0.000 0.484 88 G N 2.244 110.951 108.800 -0.154 0.000 2.268 88 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.240 88 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.240 88 G C 0.211 174.779 174.900 -0.553 0.000 1.010 88 G CA -0.117 44.843 45.100 -0.234 0.000 0.618 88 G HN 0.541 nan 8.290 nan 0.000 0.516 89 I N 1.809 122.063 120.570 -0.525 0.000 2.291 89 I HA 0.240 4.408 4.170 -0.002 0.000 0.290 89 I C 1.552 177.410 176.117 -0.432 0.000 1.050 89 I CA -0.463 60.418 61.300 -0.698 0.000 1.245 89 I CB 1.261 38.983 38.000 -0.464 0.000 1.405 89 I HN 0.152 nan 8.210 nan 0.000 0.478 90 Q N 4.170 123.713 119.800 -0.427 0.000 2.124 90 Q HA -0.093 4.245 4.340 -0.002 0.000 0.202 90 Q C 0.419 176.265 176.000 -0.257 0.000 0.977 90 Q CA 1.134 56.760 55.803 -0.295 0.000 0.850 90 Q CB 0.141 28.717 28.738 -0.271 0.000 0.901 90 Q HN 0.923 nan 8.270 nan 0.000 0.429 91 C N -5.057 114.095 119.300 -0.247 0.000 3.176 91 C HA 0.569 5.028 4.460 -0.002 0.000 0.343 91 C C -0.954 173.948 174.990 -0.146 0.000 1.332 91 C CA -1.457 57.439 59.018 -0.203 0.000 1.200 91 C CB 0.602 28.245 27.740 -0.161 0.000 1.440 91 C HN -0.083 nan 8.230 nan 0.000 0.458 92 V N 2.378 122.232 119.914 -0.099 0.000 2.398 92 V HA 0.511 4.629 4.120 -0.002 0.000 0.286 92 V C -0.281 175.843 176.094 0.050 0.000 1.026 92 V CA 0.079 62.367 62.300 -0.020 0.000 0.868 92 V CB 1.492 33.305 31.823 -0.017 0.000 0.982 92 V HN 0.847 nan 8.190 nan 0.000 0.443 93 N N 4.664 123.416 118.700 0.087 0.000 2.485 93 N HA 0.215 4.954 4.740 -0.002 0.000 0.243 93 N C -0.526 175.057 175.510 0.122 0.000 0.987 93 N CA -0.252 52.861 53.050 0.105 0.000 0.940 93 N CB 0.460 39.032 38.487 0.142 0.000 1.122 93 N HN 0.638 nan 8.380 nan 0.000 0.509 94 N N 2.611 121.384 118.700 0.122 0.000 2.408 94 N HA 0.171 4.910 4.740 -0.002 0.000 0.257 94 N C -0.901 174.663 175.510 0.090 0.000 1.064 94 N CA -0.116 53.017 53.050 0.139 0.000 0.952 94 N CB 1.707 40.309 38.487 0.190 0.000 1.093 94 N HN 0.170 nan 8.380 nan 0.000 0.490 95 V N 2.752 122.709 119.914 0.071 0.000 2.487 95 V HA 0.230 4.348 4.120 -0.002 0.000 0.298 95 V C 0.121 176.218 176.094 0.005 0.000 1.028 95 V CA -0.867 61.446 62.300 0.021 0.000 0.860 95 V CB 2.169 33.987 31.823 -0.009 0.000 0.991 95 V HN 0.287 nan 8.190 nan 0.000 0.427 96 V N 4.912 124.824 119.914 -0.003 0.000 2.353 96 V HA 0.548 4.667 4.120 -0.002 0.000 0.264 96 V C 1.008 177.076 176.094 -0.044 0.000 1.049 96 V CA 0.023 62.319 62.300 -0.006 0.000 0.896 96 V CB 0.854 32.683 31.823 0.010 0.000 1.025 96 V HN 0.949 nan 8.190 nan 0.000 0.475 97 G N 6.426 115.188 108.800 -0.063 0.000 2.557 97 G HA2 0.650 4.608 3.960 -0.002 0.000 0.292 97 G HA3 0.650 4.608 3.960 -0.002 0.000 0.292 97 G C -2.453 172.424 174.900 -0.040 0.000 1.237 97 G CA -1.023 44.025 45.100 -0.088 0.000 0.978 97 G HN 0.584 nan 8.290 nan 0.000 0.498 98 P HA 0.432 nan 4.420 nan 0.000 0.281 98 P C -0.733 176.572 177.300 0.009 0.000 1.281 98 P CA -0.635 62.460 63.100 -0.008 0.000 0.811 98 P CB 1.578 33.273 31.700 -0.008 0.000 1.154 99 R N -1.240 119.274 120.500 0.022 0.000 2.787 99 R HA 0.330 4.668 4.340 -0.002 0.000 0.271 99 R C 1.024 177.376 176.300 0.088 0.000 0.993 99 R CA -0.670 55.457 56.100 0.046 0.000 0.993 99 R CB 0.767 31.078 30.300 0.020 0.000 1.155 99 R HN 0.776 nan 8.270 nan 0.000 0.486 100 H N 0.306 119.378 119.070 0.004 0.000 2.814 100 H HA -0.301 4.253 4.556 -0.003 0.000 0.088 100 H C -0.008 175.321 175.328 0.002 0.000 0.571 100 H CA 1.881 57.932 56.048 0.006 0.000 1.713 100 H CB -0.857 28.910 29.762 0.009 0.000 1.973 100 H HN 0.869 nan 8.280 nan 0.000 0.929 101 G N 1.030 109.897 108.800 0.111 0.000 2.621 101 G HA2 0.315 4.274 3.960 -0.002 0.000 0.355 101 G HA3 0.315 4.274 3.960 -0.002 0.000 0.355 101 G C -1.642 173.287 174.900 0.048 0.000 1.509 101 G CA 0.205 45.354 45.100 0.082 0.000 1.000 101 G HN 0.826 nan 8.290 nan 0.000 0.646 102 D N -0.264 120.150 120.400 0.023 0.000 5.148 102 D HA 0.059 4.698 4.640 -0.002 0.000 0.234 102 D C 0.861 177.172 176.300 0.019 0.000 1.348 102 D CA 1.693 55.705 54.000 0.020 0.000 1.228 102 D CB -0.630 40.184 40.800 0.024 0.000 0.664 102 D HN 1.386 nan 8.370 nan 0.000 0.328 103 S N 2.896 118.603 115.700 0.012 0.000 2.600 103 S HA 0.222 4.691 4.470 -0.002 0.000 0.265 103 S C 0.646 175.249 174.600 0.005 0.000 1.325 103 S CA -0.211 57.994 58.200 0.008 0.000 1.002 103 S CB 0.590 63.794 63.200 0.006 0.000 0.921 103 S HN 0.813 nan 8.310 nan 0.000 0.554 104 N N 0.967 119.669 118.700 0.002 0.000 3.046 104 N HA -0.200 4.539 4.740 -0.002 0.000 0.301 104 N C -0.439 175.070 175.510 -0.001 0.000 1.069 104 N CA 0.035 53.084 53.050 -0.001 0.000 0.855 104 N CB -1.307 37.179 38.487 -0.001 0.000 0.940 104 N HN 0.632 nan 8.380 nan 0.000 0.623 105 L N -0.761 120.461 121.223 -0.001 0.000 2.776 105 L HA -0.163 4.175 4.340 -0.002 0.000 0.283 105 L C 1.511 178.378 176.870 -0.005 0.000 1.194 105 L CA 0.419 55.257 54.840 -0.004 0.000 0.947 105 L CB -0.384 41.671 42.059 -0.007 0.000 1.255 105 L HN 0.733 nan 8.230 nan 0.000 0.481 106 R N 1.306 121.805 120.500 -0.002 0.000 5.102 106 R HA 0.087 4.425 4.340 -0.002 0.000 0.103 106 R C 1.449 177.752 176.300 0.005 0.000 0.765 106 R CA -0.257 55.845 56.100 0.002 0.000 0.959 106 R CB -0.359 29.938 30.300 -0.005 0.000 1.436 106 R HN 0.249 nan 8.270 nan 0.000 0.396 107 E N 1.744 121.946 120.200 0.003 0.000 2.233 107 E HA -0.266 4.082 4.350 -0.002 0.000 0.210 107 E C 1.406 178.008 176.600 0.002 0.000 1.046 107 E CA 1.861 58.264 56.400 0.004 0.000 0.844 107 E CB -0.141 29.561 29.700 0.003 0.000 0.741 107 E HN 0.472 nan 8.360 nan 0.000 0.465 108 K N -0.234 120.164 120.400 -0.003 0.000 2.032 108 K HA -0.150 4.168 4.320 -0.002 0.000 0.209 108 K C 2.104 178.688 176.600 -0.025 0.000 1.048 108 K CA 0.896 57.175 56.287 -0.012 0.000 0.927 108 K CB -0.135 32.358 32.500 -0.012 0.000 0.712 108 K HN 0.058 nan 8.250 nan 0.000 0.441 109 L N 0.679 121.894 121.223 -0.013 0.000 2.056 109 L HA -0.133 4.205 4.340 -0.002 0.000 0.207 109 L C 2.289 179.190 176.870 0.052 0.000 1.078 109 L CA 1.362 56.194 54.840 -0.013 0.000 0.749 109 L CB -0.849 41.243 42.059 0.055 0.000 0.901 109 L HN -0.016 nan 8.230 nan 0.000 0.433 110 V N -0.001 119.949 119.914 0.060 0.000 2.332 110 V HA -0.276 3.843 4.120 -0.002 0.000 0.248 110 V C 2.786 178.899 176.094 0.031 0.000 1.055 110 V CA 1.576 63.910 62.300 0.056 0.000 1.038 110 V CB -1.139 30.698 31.823 0.023 0.000 0.651 110 V HN 0.477 nan 8.190 nan 0.000 0.450 111 A N -0.075 122.750 122.820 0.008 0.000 1.898 111 A HA -0.058 4.261 4.320 -0.002 0.000 0.216 111 A C 2.443 180.017 177.584 -0.016 0.000 1.181 111 A CA 1.970 54.008 52.037 0.002 0.000 0.620 111 A CB -0.783 18.215 19.000 -0.002 0.000 0.819 111 A HN 0.560 nan 8.150 nan 0.000 0.442 112 A N -1.006 121.777 122.820 -0.063 0.000 1.851 112 A HA -0.157 4.162 4.320 -0.002 0.000 0.216 112 A C 2.116 179.608 177.584 -0.153 0.000 1.195 112 A CA 1.683 53.636 52.037 -0.141 0.000 0.622 112 A CB -1.019 17.826 19.000 -0.257 0.000 0.831 112 A HN 0.613 nan 8.150 nan 0.000 0.444 113 Y N 0.053 120.297 120.300 -0.093 0.000 2.181 113 Y HA -0.210 4.339 4.550 -0.003 0.000 0.288 113 Y C 2.506 178.358 175.900 -0.080 0.000 1.146 113 Y CA 1.796 59.791 58.100 -0.176 0.000 1.164 113 Y CB -0.156 38.031 38.460 -0.455 0.000 0.982 113 Y HN 0.247 nan 8.280 nan 0.000 0.515 114 K N -0.048 120.404 120.400 0.087 0.000 2.103 114 K HA -0.196 4.122 4.320 -0.002 0.000 0.207 114 K C 2.179 178.847 176.600 0.113 0.000 1.048 114 K CA 1.686 58.041 56.287 0.114 0.000 0.930 114 K CB -0.367 32.174 32.500 0.070 0.000 0.716 114 K HN 0.327 nan 8.250 nan 0.000 0.444 115 S N 0.376 116.120 115.700 0.073 0.000 2.547 115 S HA -0.048 4.421 4.470 -0.002 0.000 0.235 115 S C 1.868 176.516 174.600 0.081 0.000 0.980 115 S CA 0.574 58.810 58.200 0.059 0.000 0.941 115 S CB -0.208 63.009 63.200 0.029 0.000 0.763 115 S HN 0.009 nan 8.310 nan 0.000 0.532 116 V N 0.961 120.946 119.914 0.119 0.000 2.626 116 V HA 0.065 4.183 4.120 -0.002 0.000 0.252 116 V C 1.105 177.226 176.094 0.044 0.000 1.067 116 V CA 0.847 63.223 62.300 0.127 0.000 1.081 116 V CB -0.815 31.155 31.823 0.245 0.000 0.686 116 V HN 0.443 nan 8.190 nan 0.000 0.468 117 L N 1.056 122.277 121.223 -0.004 0.000 2.455 117 L HA 0.244 4.583 4.340 -0.002 0.000 0.272 117 L C -0.261 176.684 176.870 0.126 0.000 1.174 117 L CA 0.765 55.592 54.840 -0.022 0.000 0.869 117 L CB 0.964 43.013 42.059 -0.017 0.000 1.130 117 L HN 0.178 nan 8.230 nan 0.000 0.474 118 V N 0.669 120.723 119.914 0.233 0.000 2.709 118 V HA 0.822 4.940 4.120 -0.002 0.000 0.308 118 V C 0.323 176.478 176.094 0.102 0.000 1.062 118 V CA -0.697 61.689 62.300 0.143 0.000 0.901 118 V CB 1.438 33.336 31.823 0.125 0.000 1.003 118 V HN 0.763 nan 8.190 nan 0.000 0.425 119 G N 2.454 111.286 108.800 0.052 0.000 2.272 119 G HA2 0.501 4.459 3.960 -0.002 0.000 0.247 119 G HA3 0.501 4.459 3.960 -0.002 0.000 0.247 119 G C 1.152 176.053 174.900 0.002 0.000 1.272 119 G CA 0.496 45.612 45.100 0.027 0.000 0.921 119 G HN 2.591 nan 8.290 nan 0.000 0.495 120 G N 0.245 109.039 108.800 -0.010 0.000 2.141 120 G HA2 -0.129 3.829 3.960 -0.002 0.000 0.231 120 G HA3 -0.129 3.829 3.960 -0.002 0.000 0.231 120 G C 0.079 174.928 174.900 -0.086 0.000 0.984 120 G CA 0.225 45.299 45.100 -0.043 0.000 0.660 120 G HN 1.389 nan 8.290 nan 0.000 0.525 121 V N 0.746 120.605 119.914 -0.092 0.000 2.540 121 V HA 0.616 4.734 4.120 -0.002 0.000 0.302 121 V C 1.184 177.151 176.094 -0.212 0.000 1.035 121 V CA -0.020 62.137 62.300 -0.239 0.000 0.873 121 V CB 1.693 33.282 31.823 -0.390 0.000 0.992 121 V HN 0.794 nan 8.190 nan 0.000 0.428 122 V N 0.555 120.298 119.914 -0.284 0.000 3.484 122 V HA 0.396 4.514 4.120 -0.002 0.000 0.252 122 V C 0.507 176.427 176.094 -0.290 0.000 1.282 122 V CA 0.125 62.328 62.300 -0.163 0.000 1.104 122 V CB 0.108 31.853 31.823 -0.131 0.000 0.868 122 V HN 0.709 nan 8.190 nan 0.000 0.457 123 N N 1.059 119.424 118.700 -0.559 0.000 2.426 123 N HA 0.550 5.288 4.740 -0.002 0.000 0.275 123 N C -1.653 173.416 175.510 -0.734 0.000 1.019 123 N CA 0.021 52.590 53.050 -0.802 0.000 0.941 123 N CB 1.221 39.077 38.487 -1.053 0.000 1.123 123 N HN 0.491 nan 8.380 nan 0.000 0.486 124 Y N -0.348 119.736 120.300 -0.360 0.000 2.477 124 Y HA 0.452 5.001 4.550 -0.002 0.000 0.347 124 Y C -0.140 175.810 175.900 0.084 0.000 0.981 124 Y CA -1.041 57.022 58.100 -0.062 0.000 1.033 124 Y CB 1.881 40.288 38.460 -0.088 0.000 1.245 124 Y HN 0.078 nan 8.280 nan 0.000 0.455 125 V N 4.213 124.320 119.914 0.321 0.000 2.378 125 V HA 0.536 4.655 4.120 -0.002 0.000 0.288 125 V C -0.905 175.465 176.094 0.460 0.000 1.016 125 V CA -0.723 61.750 62.300 0.288 0.000 0.840 125 V CB 1.393 33.209 31.823 -0.011 0.000 0.994 125 V HN 0.544 nan 8.190 nan 0.000 0.431 126 V N 7.881 128.089 119.914 0.491 0.000 2.531 126 V HA 0.534 4.653 4.120 -0.002 0.000 0.301 126 V C -2.271 173.822 176.094 -0.003 0.000 1.034 126 V CA -1.706 60.803 62.300 0.349 0.000 0.865 126 V CB 2.438 34.480 31.823 0.365 0.000 0.995 126 V HN 0.672 nan 8.190 nan 0.000 0.424 127 P HA 0.303 nan 4.420 nan 0.000 0.279 127 P C -0.571 176.610 177.300 -0.198 0.000 1.276 127 P CA -0.442 62.242 63.100 -0.694 0.000 0.801 127 P CB 1.115 32.514 31.700 -0.502 0.000 1.127 128 V N 1.890 121.698 119.914 -0.178 0.000 2.397 128 V HA 0.040 4.158 4.120 -0.002 0.000 0.262 128 V C 0.882 176.986 176.094 0.017 0.000 1.047 128 V CA -0.040 62.263 62.300 0.004 0.000 1.003 128 V CB -0.909 30.892 31.823 -0.037 0.000 1.037 128 V HN 0.306 nan 8.190 nan 0.000 0.480 129 L N 4.432 125.690 121.223 0.058 0.000 2.456 129 L HA 0.194 4.533 4.340 -0.002 0.000 0.272 129 L C 1.194 178.043 176.870 -0.034 0.000 1.189 129 L CA 0.230 55.021 54.840 -0.081 0.000 0.846 129 L CB 0.683 42.532 42.059 -0.350 0.000 1.111 129 L HN 0.883 nan 8.230 nan 0.000 0.475 130 S N 0.016 115.702 115.700 -0.024 0.000 3.695 130 S HA -0.158 4.310 4.470 -0.002 0.000 0.310 130 S C 0.900 175.518 174.600 0.031 0.000 1.166 130 S CA 0.902 59.105 58.200 0.005 0.000 0.882 130 S CB -1.250 61.945 63.200 -0.008 0.000 0.949 130 S HN 0.965 nan 8.310 nan 0.000 0.540 131 S N -0.655 115.068 115.700 0.039 0.000 2.523 131 S HA 0.466 4.935 4.470 -0.002 0.000 0.217 131 S C 1.326 175.982 174.600 0.092 0.000 0.996 131 S CA 0.371 58.614 58.200 0.071 0.000 0.921 131 S CB 0.381 63.622 63.200 0.067 0.000 0.829 131 S HN 0.851 nan 8.310 nan 0.000 0.495 132 G N 1.876 110.719 108.800 0.071 0.000 2.803 132 G HA2 0.506 4.465 3.960 -0.002 0.000 0.177 132 G HA3 0.506 4.465 3.960 -0.002 0.000 0.177 132 G C 0.227 175.169 174.900 0.071 0.000 1.629 132 G CA -0.699 44.443 45.100 0.070 0.000 1.077 132 G HN 0.387 nan 8.290 nan 0.000 0.556 136 V N 1.158 121.101 119.914 0.048 0.000 3.040 136 V HA 0.551 4.669 4.120 -0.002 0.000 0.312 136 V C -0.491 175.603 176.094 0.001 0.000 1.115 136 V CA -0.795 61.515 62.300 0.016 0.000 0.998 136 V CB 2.205 34.038 31.823 0.015 0.000 1.042 136 V HN 0.903 nan 8.190 nan 0.000 0.433 137 D N 1.261 121.631 120.400 -0.050 0.000 2.493 137 D HA -0.006 4.632 4.640 -0.002 0.000 0.240 137 D C 0.895 177.100 176.300 -0.160 0.000 1.142 137 D CA 0.157 54.087 54.000 -0.118 0.000 0.872 137 D CB 0.667 41.343 40.800 -0.208 0.000 1.173 137 D HN 0.433 nan 8.370 nan 0.000 0.467 138 F N 3.128 122.940 119.950 -0.230 0.000 2.325 138 F HA 0.054 4.580 4.527 -0.002 0.000 0.299 138 F C 1.742 177.343 175.800 -0.332 0.000 1.090 138 F CA 0.587 58.379 58.000 -0.346 0.000 1.392 138 F CB -0.364 38.207 39.000 -0.716 0.000 1.053 138 F HN 0.235 nan 8.300 nan 0.000 0.521 139 K N 1.284 120.992 120.400 -1.154 0.000 2.097 139 K HA -0.097 4.221 4.320 -0.002 0.000 0.205 139 K C 2.274 178.633 176.600 -0.401 0.000 1.050 139 K CA 1.810 57.457 56.287 -1.066 0.000 0.938 139 K CB -0.469 31.194 32.500 -1.395 0.000 0.718 139 K HN 0.539 nan 8.250 nan 0.000 0.442 140 I N -0.105 120.286 120.570 -0.298 0.000 2.315 140 I HA -0.256 3.913 4.170 -0.002 0.000 0.248 140 I C 2.412 178.507 176.117 -0.036 0.000 1.117 140 I CA 1.291 62.516 61.300 -0.126 0.000 1.404 140 I CB -0.098 37.839 38.000 -0.105 0.000 1.071 140 I HN 0.033 nan 8.210 nan 0.000 0.419 141 S N 1.355 117.046 115.700 -0.016 0.000 2.353 141 S HA -0.182 4.287 4.470 -0.002 0.000 0.222 141 S C 2.000 176.658 174.600 0.097 0.000 1.035 141 S CA 1.914 60.184 58.200 0.117 0.000 1.025 141 S CB -0.509 62.759 63.200 0.114 0.000 0.902 141 S HN 0.562 nan 8.310 nan 0.000 0.440 142 I N 1.448 122.049 120.570 0.052 0.000 2.286 142 I HA -0.166 4.002 4.170 -0.002 0.000 0.248 142 I C 2.080 178.229 176.117 0.052 0.000 1.115 142 I CA 1.311 62.655 61.300 0.074 0.000 1.392 142 I CB -0.414 37.774 38.000 0.313 0.000 1.065 142 I HN 0.282 nan 8.210 nan 0.000 0.418 143 D N 1.106 121.555 120.400 0.080 0.000 2.097 143 D HA -0.141 4.498 4.640 -0.002 0.000 0.195 143 D C 2.308 178.589 176.300 -0.031 0.000 0.989 143 D CA 1.574 55.599 54.000 0.043 0.000 0.827 143 D CB -0.263 40.568 40.800 0.050 0.000 0.966 143 D HN 0.319 nan 8.370 nan 0.000 0.456 144 A N 1.090 123.891 122.820 -0.031 0.000 1.892 144 A HA -0.235 4.083 4.320 -0.002 0.000 0.218 144 A C 2.211 179.677 177.584 -0.196 0.000 1.188 144 A CA 1.916 53.937 52.037 -0.027 0.000 0.631 144 A CB -0.725 18.341 19.000 0.110 0.000 0.822 144 A HN 0.245 nan 8.150 nan 0.000 0.447 145 M N -0.905 118.354 119.600 -0.568 0.000 2.065 145 M HA -0.222 4.256 4.480 -0.002 0.000 0.259 145 M C 2.386 178.357 176.300 -0.549 0.000 1.069 145 M CA 1.887 56.509 55.300 -1.129 0.000 1.110 145 M CB -0.278 31.469 32.600 -1.422 0.000 1.328 145 M HN 0.401 nan 8.290 nan 0.000 0.405 146 R N -0.092 120.300 120.500 -0.179 0.000 2.113 146 R HA -0.235 4.104 4.340 -0.002 0.000 0.244 146 R C 2.194 178.510 176.300 0.026 0.000 1.142 146 R CA 2.207 58.334 56.100 0.046 0.000 0.953 146 R CB -0.732 29.585 30.300 0.027 0.000 0.860 146 R HN 0.610 nan 8.270 nan 0.000 0.438 147 E N 0.137 120.312 120.200 -0.042 0.000 2.051 147 E HA -0.166 4.183 4.350 -0.002 0.000 0.192 147 E C 1.925 178.514 176.600 -0.018 0.000 0.991 147 E CA 1.129 57.519 56.400 -0.016 0.000 0.799 147 E CB -0.011 29.677 29.700 -0.020 0.000 0.748 147 E HN 0.361 nan 8.360 nan 0.000 0.449 148 A N 0.244 122.999 122.820 -0.108 0.000 1.972 148 A HA -0.135 4.184 4.320 -0.002 0.000 0.219 148 A C 1.657 179.283 177.584 0.070 0.000 1.169 148 A CA 1.051 53.030 52.037 -0.096 0.000 0.635 148 A CB -0.444 18.408 19.000 -0.246 0.000 0.810 148 A HN 0.280 nan 8.150 nan 0.000 0.446 149 F N -0.084 119.885 119.950 0.032 0.000 2.754 149 F HA 0.238 4.763 4.527 -0.002 0.000 0.297 149 F C 0.957 176.768 175.800 0.018 0.000 1.122 149 F CA -0.550 57.458 58.000 0.013 0.000 1.400 149 F CB -0.480 38.534 39.000 0.024 0.000 1.117 149 F HN 0.029 nan 8.300 nan 0.000 0.587 150 K N 0.521 121.045 120.400 0.207 0.000 2.511 150 K HA 0.118 4.436 4.320 -0.002 0.000 0.277 150 K C 1.323 177.981 176.600 0.096 0.000 1.025 150 K CA 1.117 57.480 56.287 0.128 0.000 1.112 150 K CB -0.250 32.301 32.500 0.084 0.000 0.859 150 K HN 0.456 nan 8.250 nan 0.000 0.485 151 G N 2.263 111.107 108.800 0.074 0.000 2.179 151 G HA2 -0.286 3.672 3.960 -0.002 0.000 0.260 151 G HA3 -0.286 3.672 3.960 -0.002 0.000 0.260 151 G C 0.146 175.080 174.900 0.055 0.000 0.977 151 G CA 0.037 45.171 45.100 0.057 0.000 0.641 151 G HN 0.635 nan 8.290 nan 0.000 0.533 152 C N 1.570 120.900 119.300 0.050 0.000 2.369 152 C HA 0.740 5.198 4.460 -0.002 0.000 0.358 152 C C 1.222 176.203 174.990 -0.014 0.000 1.274 152 C CA 0.120 59.144 59.018 0.009 0.000 1.935 152 C CB 0.778 28.503 27.740 -0.025 0.000 2.431 152 C HN 1.073 nan 8.230 nan 0.000 0.545 153 A N 5.245 128.057 122.820 -0.013 0.000 3.015 153 A HA 0.622 4.940 4.320 -0.002 0.000 0.293 153 A C -0.006 177.538 177.584 -0.066 0.000 1.572 153 A CA -0.119 51.906 52.037 -0.019 0.000 1.274 153 A CB -0.602 18.397 19.000 -0.002 0.000 1.156 153 A HN 0.908 nan 8.150 nan 0.000 0.562 154 I N -2.665 117.837 120.570 -0.113 0.000 3.191 154 I HA 0.717 4.885 4.170 -0.002 0.000 0.313 154 I C -0.893 175.110 176.117 -0.190 0.000 1.193 154 I CA -1.500 59.717 61.300 -0.138 0.000 0.968 154 I CB 2.056 39.947 38.000 -0.182 0.000 1.262 154 I HN 0.221 nan 8.210 nan 0.000 0.456 155 R N 2.180 122.561 120.500 -0.198 0.000 2.494 155 R HA 0.752 5.090 4.340 -0.002 0.000 0.305 155 R C -1.502 174.713 176.300 -0.142 0.000 0.959 155 R CA -0.958 55.031 56.100 -0.185 0.000 0.864 155 R CB 2.541 32.712 30.300 -0.215 0.000 1.159 155 R HN 0.479 nan 8.270 nan 0.000 0.446 156 V N 4.482 124.391 119.914 -0.008 0.000 2.407 156 V HA 0.218 4.337 4.120 -0.002 0.000 0.291 156 V C -0.816 175.477 176.094 0.332 0.000 1.018 156 V CA -0.864 61.513 62.300 0.127 0.000 0.842 156 V CB 1.699 33.562 31.823 0.066 0.000 0.996 156 V HN 0.494 nan 8.190 nan 0.000 0.426 157 L N 6.737 128.191 121.223 0.385 0.000 2.268 157 L HA 0.549 4.888 4.340 -0.002 0.000 0.289 157 L C -0.522 176.480 176.870 0.220 0.000 1.064 157 L CA -0.104 54.891 54.840 0.258 0.000 0.824 157 L CB 0.928 43.071 42.059 0.140 0.000 1.202 157 L HN 0.649 nan 8.230 nan 0.000 0.433 158 L N 6.920 128.194 121.223 0.084 0.000 2.331 158 L HA 0.587 4.926 4.340 -0.002 0.000 0.278 158 L C -0.739 176.174 176.870 0.072 0.000 1.106 158 L CA 0.117 54.941 54.840 -0.027 0.000 0.824 158 L CB 0.503 42.312 42.059 -0.417 0.000 1.142 158 L HN 0.585 nan 8.230 nan 0.000 0.443 159 F N 2.835 122.765 119.950 -0.033 0.000 2.588 159 F HA 0.890 5.417 4.527 -0.000 0.000 0.314 159 F C -0.515 175.287 175.800 0.003 0.000 1.069 159 F CA -0.672 57.311 58.000 -0.028 0.000 0.931 159 F CB 1.725 40.697 39.000 -0.046 0.000 1.260 159 F HN 0.546 nan 8.300 nan 0.000 0.465 160 S N 2.250 118.015 115.700 0.109 0.000 2.552 160 S HA 0.411 4.879 4.470 -0.002 0.000 0.272 160 S C -0.145 174.477 174.600 0.038 0.000 1.150 160 S CA -0.808 57.399 58.200 0.012 0.000 0.849 160 S CB 1.318 64.514 63.200 -0.007 0.000 1.113 160 S HN 0.938 nan 8.310 nan 0.000 0.458 161 L N 1.938 123.157 121.223 -0.007 0.000 2.291 161 L HA 0.151 4.489 4.340 -0.002 0.000 0.214 161 L C 1.267 178.066 176.870 -0.120 0.000 1.120 161 L CA 0.739 55.556 54.840 -0.037 0.000 0.799 161 L CB -0.045 41.995 42.059 -0.032 0.000 0.925 161 L HN 0.586 nan 8.230 nan 0.000 0.446 162 S N -0.620 114.933 115.700 -0.246 0.000 2.411 162 S HA 0.074 4.543 4.470 -0.002 0.000 0.294 162 S C 0.788 175.239 174.600 -0.249 0.000 1.115 162 S CA -0.624 57.348 58.200 -0.379 0.000 1.071 162 S CB 1.392 64.044 63.200 -0.914 0.000 0.967 162 S HN 0.177 nan 8.310 nan 0.000 0.488 163 Q N 3.556 123.269 119.800 -0.145 0.000 2.152 163 Q HA -0.167 4.171 4.340 -0.002 0.000 0.206 163 Q C 1.772 177.741 176.000 -0.051 0.000 0.985 163 Q CA 2.177 57.940 55.803 -0.067 0.000 0.863 163 Q CB -0.173 28.541 28.738 -0.040 0.000 0.904 163 Q HN 0.902 nan 8.270 nan 0.000 0.422 164 E N -1.157 118.967 120.200 -0.125 0.000 2.085 164 E HA -0.229 4.119 4.350 -0.002 0.000 0.194 164 E C 1.825 178.424 176.600 -0.003 0.000 0.994 164 E CA 1.334 57.691 56.400 -0.071 0.000 0.801 164 E CB -0.116 29.485 29.700 -0.166 0.000 0.743 164 E HN 0.693 nan 8.360 nan 0.000 0.453 165 H N -0.410 118.467 119.070 -0.322 0.000 2.326 165 H HA -0.100 4.454 4.556 -0.002 0.000 0.301 165 H C 2.202 177.588 175.328 0.097 0.000 1.081 165 H CA 0.725 56.628 56.048 -0.242 0.000 1.334 165 H CB 0.213 29.792 29.762 -0.306 0.000 1.385 165 H HN 0.156 nan 8.280 nan 0.000 0.504 166 I N 1.409 122.086 120.570 0.178 0.000 2.226 166 I HA -0.224 3.945 4.170 -0.002 0.000 0.245 166 I C 1.747 177.992 176.117 0.214 0.000 1.100 166 I CA 1.161 62.569 61.300 0.181 0.000 1.374 166 I CB -0.928 37.134 38.000 0.103 0.000 1.057 166 I HN 0.248 nan 8.210 nan 0.000 0.413 167 D N -0.031 120.472 120.400 0.171 0.000 2.104 167 D HA -0.260 4.378 4.640 -0.002 0.000 0.194 167 D C 2.147 178.556 176.300 0.182 0.000 0.994 167 D CA 1.309 55.398 54.000 0.149 0.000 0.830 167 D CB -0.501 40.377 40.800 0.129 0.000 0.959 167 D HN 0.399 nan 8.370 nan 0.000 0.452 168 Y N 0.030 120.444 120.300 0.190 0.000 2.224 168 Y HA -0.223 4.325 4.550 -0.003 0.000 0.289 168 Y C 2.120 178.096 175.900 0.125 0.000 1.146 168 Y CA 1.213 59.426 58.100 0.188 0.000 1.182 168 Y CB -0.427 38.242 38.460 0.349 0.000 0.983 168 Y HN -0.066 nan 8.280 nan 0.000 0.524 169 F N 0.961 120.938 119.950 0.044 0.000 2.146 169 F HA -0.160 4.366 4.527 -0.002 0.000 0.298 169 F C 2.007 177.706 175.800 -0.169 0.000 1.096 169 F CA 2.020 59.953 58.000 -0.111 0.000 1.275 169 F CB -0.464 38.507 39.000 -0.049 0.000 1.008 169 F HN 0.011 nan 8.300 nan 0.000 0.480 170 D N 0.319 120.674 120.400 -0.076 0.000 2.178 170 D HA -0.118 4.521 4.640 -0.002 0.000 0.201 170 D C 2.295 178.458 176.300 -0.228 0.000 0.980 170 D CA 1.291 55.210 54.000 -0.135 0.000 0.842 170 D CB -0.436 40.370 40.800 0.010 0.000 0.948 170 D HN 0.385 nan 8.370 nan 0.000 0.472 171 A N -0.239 122.440 122.820 -0.235 0.000 2.014 171 A HA -0.090 4.229 4.320 -0.002 0.000 0.218 171 A C 2.297 179.679 177.584 -0.338 0.000 1.163 171 A CA 1.439 53.333 52.037 -0.238 0.000 0.652 171 A CB -0.482 18.395 19.000 -0.204 0.000 0.808 171 A HN 0.157 nan 8.150 nan 0.000 0.449 172 T N -0.929 113.318 114.554 -0.511 0.000 2.985 172 T HA 0.006 4.354 4.350 -0.002 0.000 0.266 172 T C 0.921 175.320 174.700 -0.502 0.000 1.076 172 T CA 0.724 62.490 62.100 -0.557 0.000 1.135 172 T CB -0.582 67.859 68.868 -0.711 0.000 0.890 172 T HN 0.532 nan 8.240 nan 0.000 0.480 173 C N 0.000 118.964 119.300 -0.559 0.000 2.653 173 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 173 C CA 0.000 58.788 59.018 -0.383 0.000 1.963 173 C CB 0.000 27.524 27.740 -0.361 0.000 2.134 173 C HN 0.000 nan 8.230 nan 0.000 0.568