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 2z2k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAEPLLVVGL GNPGANYART RHNLGFVVAD LLAARLGAKF KAHKRSGAEV DATA SEQUENCE ATGRSAGRSL VLAKPRCYMN ESGRQIGPLA KFYSVAPANI IVIHDDLDLE DATA SEQUENCE FGRIRLKIGG GEGGHNGLRS VVAALGTKDF QRVRIGIGRP PGRKDPAAFV DATA SEQUENCE LENFTPAERA EVPTICEQAA DATELLIEQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 A N -0.411 122.413 122.820 0.005 0.000 2.030 2 A HA 0.286 4.598 4.320 -0.014 0.000 0.215 2 A C 0.501 178.091 177.584 0.010 0.000 1.164 2 A CA 0.430 52.471 52.037 0.006 0.000 0.697 2 A CB -0.608 18.396 19.000 0.005 0.000 0.827 2 A HN 0.637 nan 8.150 nan 0.000 0.457 3 E N 1.815 122.022 120.200 0.011 0.000 2.366 3 E HA 0.179 4.520 4.350 -0.014 0.000 0.266 3 E C -2.352 174.257 176.600 0.015 0.000 1.015 3 E CA -1.545 54.865 56.400 0.016 0.000 0.906 3 E CB 0.609 30.320 29.700 0.017 0.000 0.979 3 E HN 0.385 nan 8.360 nan 0.000 0.443 4 P HA 0.172 nan 4.420 nan 0.000 0.286 4 P C -1.027 176.276 177.300 0.004 0.000 1.261 4 P CA -0.588 62.520 63.100 0.012 0.000 0.821 4 P CB 0.973 32.690 31.700 0.028 0.000 1.013 5 L N 2.731 123.945 121.223 -0.016 0.000 2.343 5 L HA 0.421 4.753 4.340 -0.014 0.000 0.275 5 L C 0.126 176.965 176.870 -0.052 0.000 1.056 5 L CA -0.539 54.290 54.840 -0.019 0.000 0.804 5 L CB 0.754 42.804 42.059 -0.015 0.000 1.203 5 L HN 0.300 nan 8.230 nan 0.000 0.440 6 L N 3.613 124.810 121.223 -0.043 0.000 2.318 6 L HA 0.549 4.881 4.340 -0.014 0.000 0.277 6 L C -0.955 175.884 176.870 -0.053 0.000 1.008 6 L CA -0.257 54.536 54.840 -0.078 0.000 0.846 6 L CB 1.370 43.392 42.059 -0.063 0.000 1.220 6 L HN 0.257 nan 8.230 nan 0.000 0.423 7 V N 5.847 125.727 119.914 -0.056 0.000 2.432 7 V HA 0.519 4.631 4.120 -0.014 0.000 0.275 7 V C -0.150 175.934 176.094 -0.017 0.000 1.043 7 V CA -0.508 61.779 62.300 -0.022 0.000 0.925 7 V CB 1.464 33.279 31.823 -0.014 0.000 0.985 7 V HN 0.519 nan 8.190 nan 0.000 0.466 8 V N 3.500 123.410 119.914 -0.006 0.000 2.540 8 V HA 0.771 4.882 4.120 -0.014 0.000 0.302 8 V C 0.558 176.679 176.094 0.044 0.000 1.035 8 V CA -0.530 61.769 62.300 -0.001 0.000 0.873 8 V CB 1.748 33.545 31.823 -0.044 0.000 0.992 8 V HN 0.913 nan 8.190 nan 0.000 0.428 9 G N 4.281 113.129 108.800 0.080 0.000 2.370 9 G HA2 0.657 4.609 3.960 -0.014 0.000 0.317 9 G HA3 0.657 4.609 3.960 -0.014 0.000 0.317 9 G C -0.693 174.382 174.900 0.293 0.000 1.162 9 G CA -0.620 44.578 45.100 0.163 0.000 0.922 9 G HN 0.623 nan 8.290 nan 0.000 0.454 10 L N 1.791 123.129 121.223 0.192 0.000 2.371 10 L HA 0.766 5.098 4.340 -0.014 0.000 0.272 10 L C 0.871 177.635 176.870 -0.178 0.000 1.124 10 L CA -0.179 54.707 54.840 0.076 0.000 0.816 10 L CB 1.360 43.392 42.059 -0.045 0.000 1.129 10 L HN 0.725 nan 8.230 nan 0.000 0.448 11 G N 1.689 110.099 108.800 -0.650 0.000 2.387 11 G HA2 0.128 4.080 3.960 -0.014 0.000 0.294 11 G HA3 0.128 4.080 3.960 -0.014 0.000 0.294 11 G C -1.807 172.407 174.900 -1.145 0.000 1.509 11 G CA -0.754 43.543 45.100 -1.339 0.000 0.806 11 G HN 0.431 nan 8.290 nan 0.000 0.546 12 N N 1.177 119.442 118.700 -0.725 0.000 2.492 12 N HA 0.585 5.317 4.740 -0.014 0.000 0.289 12 N C -2.225 173.121 175.510 -0.274 0.000 1.133 12 N CA -0.910 51.875 53.050 -0.441 0.000 0.961 12 N CB 2.376 40.557 38.487 -0.511 0.000 1.186 12 N HN 0.350 nan 8.380 nan 0.000 0.493 13 P HA 0.273 nan 4.420 nan 0.000 0.282 13 P C -0.224 177.181 177.300 0.176 0.000 1.287 13 P CA -0.020 63.103 63.100 0.038 0.000 0.792 13 P CB 0.572 32.212 31.700 -0.100 0.000 1.163 14 G N -1.256 107.642 108.800 0.164 0.000 3.019 14 G HA2 0.055 4.007 3.960 -0.014 0.000 0.686 14 G HA3 0.055 4.007 3.960 -0.014 0.000 0.686 14 G C 0.829 175.822 174.900 0.155 0.000 1.056 14 G CA -0.132 45.079 45.100 0.184 0.000 0.774 14 G HN 0.529 nan 8.290 nan 0.000 0.583 15 A N 2.263 125.129 122.820 0.078 0.000 1.903 15 A HA -0.178 4.134 4.320 -0.014 0.000 0.219 15 A C 2.274 179.858 177.584 0.000 0.000 1.191 15 A CA 2.242 54.305 52.037 0.043 0.000 0.638 15 A CB -0.386 18.625 19.000 0.019 0.000 0.823 15 A HN 0.919 nan 8.150 nan 0.000 0.451 16 N N -1.685 116.965 118.700 -0.084 0.000 2.588 16 N HA -0.143 4.589 4.740 -0.014 0.000 0.190 16 N C 0.712 175.999 175.510 -0.372 0.000 1.094 16 N CA 1.307 54.213 53.050 -0.240 0.000 0.921 16 N CB -0.280 38.003 38.487 -0.341 0.000 0.959 16 N HN 0.778 nan 8.380 nan 0.000 0.448 17 Y N -0.573 119.733 120.300 0.010 0.000 2.430 17 Y HA 0.311 4.852 4.550 -0.015 0.000 0.248 17 Y C 2.092 177.987 175.900 -0.008 0.000 1.108 17 Y CA -0.211 57.882 58.100 -0.010 0.000 1.264 17 Y CB 0.142 38.593 38.460 -0.015 0.000 1.172 17 Y HN -0.062 nan 8.280 nan 0.000 0.520 18 A N 0.763 123.666 122.820 0.138 0.000 2.042 18 A HA -0.217 4.094 4.320 -0.014 0.000 0.222 18 A C 1.996 179.650 177.584 0.117 0.000 1.167 18 A CA 1.779 53.892 52.037 0.126 0.000 0.649 18 A CB -0.354 18.709 19.000 0.105 0.000 0.809 18 A HN 0.423 nan 8.150 nan 0.000 0.457 19 R N -0.572 119.985 120.500 0.095 0.000 2.437 19 R HA 0.083 4.415 4.340 -0.014 0.000 0.257 19 R C 0.289 176.657 176.300 0.114 0.000 0.927 19 R CA 0.551 56.726 56.100 0.126 0.000 1.078 19 R CB 0.251 30.612 30.300 0.101 0.000 1.161 19 R HN 0.644 nan 8.270 nan 0.000 0.529 20 T N -2.026 112.555 114.554 0.044 0.000 2.828 20 T HA 0.154 4.496 4.350 -0.014 0.000 0.290 20 T C 1.238 175.848 174.700 -0.151 0.000 1.019 20 T CA -0.591 61.457 62.100 -0.086 0.000 1.031 20 T CB 1.487 70.351 68.868 -0.007 0.000 1.001 20 T HN 0.053 nan 8.240 nan 0.000 0.531 21 R N -0.252 119.959 120.500 -0.481 0.000 2.127 21 R HA -0.130 4.202 4.340 -0.014 0.000 0.238 21 R C 1.601 177.878 176.300 -0.037 0.000 1.134 21 R CA 1.387 57.184 56.100 -0.506 0.000 0.975 21 R CB -0.569 29.257 30.300 -0.791 0.000 0.865 21 R HN 0.685 nan 8.270 nan 0.000 0.447 22 H N -0.123 118.836 119.070 -0.186 0.000 2.572 22 H HA 0.086 4.635 4.556 -0.013 0.000 0.278 22 H C 0.156 175.416 175.328 -0.113 0.000 1.050 22 H CA 0.410 56.372 56.048 -0.144 0.000 1.168 22 H CB -0.116 29.531 29.762 -0.192 0.000 1.316 22 H HN 0.082 nan 8.280 nan 0.000 0.610 23 N N -1.138 117.570 118.700 0.014 0.000 2.197 23 N HA 0.124 4.856 4.740 -0.014 0.000 0.228 23 N C 1.218 176.783 175.510 0.092 0.000 1.212 23 N CA -0.013 53.004 53.050 -0.055 0.000 0.883 23 N CB 0.526 38.995 38.487 -0.030 0.000 1.107 23 N HN 0.212 nan 8.380 nan 0.000 0.519 24 L N -0.447 120.865 121.223 0.149 0.000 2.046 24 L HA -0.043 4.288 4.340 -0.014 0.000 0.208 24 L C 2.325 179.284 176.870 0.148 0.000 1.077 24 L CA 1.517 56.457 54.840 0.166 0.000 0.747 24 L CB -0.633 41.536 42.059 0.183 0.000 0.896 24 L HN 0.279 nan 8.230 nan 0.000 0.432 25 G N -0.395 108.494 108.800 0.149 0.000 2.442 25 G HA2 -0.288 3.663 3.960 -0.014 0.000 0.219 25 G HA3 -0.288 3.663 3.960 -0.014 0.000 0.219 25 G C 1.386 176.447 174.900 0.268 0.000 1.141 25 G CA 0.467 45.672 45.100 0.176 0.000 0.763 25 G HN 0.142 nan 8.290 nan 0.000 0.554 26 F N 0.810 120.762 119.950 0.003 0.000 2.075 26 F HA -0.041 4.478 4.527 -0.013 0.000 0.297 26 F C 2.943 178.727 175.800 -0.027 0.000 1.113 26 F CA 0.359 58.337 58.000 -0.038 0.000 1.218 26 F CB -0.899 38.074 39.000 -0.045 0.000 0.984 26 F HN -0.013 nan 8.300 nan 0.000 0.472 27 V N -0.590 119.453 119.914 0.214 0.000 2.287 27 V HA -0.298 3.813 4.120 -0.014 0.000 0.248 27 V C 2.429 178.571 176.094 0.080 0.000 1.053 27 V CA 1.598 63.968 62.300 0.117 0.000 1.027 27 V CB -0.966 30.921 31.823 0.107 0.000 0.646 27 V HN 0.149 nan 8.190 nan 0.000 0.447 28 V N 0.217 120.183 119.914 0.085 0.000 2.343 28 V HA -0.255 3.856 4.120 -0.014 0.000 0.247 28 V C 2.704 178.839 176.094 0.069 0.000 1.051 28 V CA 2.006 64.343 62.300 0.062 0.000 1.036 28 V CB -1.141 30.714 31.823 0.054 0.000 0.654 28 V HN 0.569 nan 8.190 nan 0.000 0.451 29 A N -0.319 122.549 122.820 0.081 0.000 1.933 29 A HA -0.255 4.057 4.320 -0.014 0.000 0.218 29 A C 2.025 179.716 177.584 0.179 0.000 1.175 29 A CA 1.977 54.080 52.037 0.110 0.000 0.628 29 A CB -0.557 18.486 19.000 0.072 0.000 0.814 29 A HN 0.563 nan 8.150 nan 0.000 0.444 30 D N -0.270 120.188 120.400 0.096 0.000 2.097 30 D HA -0.112 4.520 4.640 -0.014 0.000 0.197 30 D C 1.840 178.215 176.300 0.125 0.000 0.984 30 D CA 1.017 55.101 54.000 0.139 0.000 0.826 30 D CB -0.290 40.529 40.800 0.032 0.000 0.973 30 D HN 0.260 nan 8.370 nan 0.000 0.460 31 L N 0.877 122.145 121.223 0.075 0.000 2.013 31 L HA -0.174 4.158 4.340 -0.014 0.000 0.212 31 L C 2.601 179.496 176.870 0.042 0.000 1.073 31 L CA 1.232 56.101 54.840 0.049 0.000 0.753 31 L CB -0.976 41.103 42.059 0.033 0.000 0.890 31 L HN 0.061 nan 8.230 nan 0.000 0.432 32 L N -1.321 119.929 121.223 0.046 0.000 1.989 32 L HA -0.240 4.092 4.340 -0.014 0.000 0.211 32 L C 2.645 179.514 176.870 -0.002 0.000 1.071 32 L CA 1.417 56.269 54.840 0.019 0.000 0.749 32 L CB -0.852 41.218 42.059 0.018 0.000 0.890 32 L HN 0.293 nan 8.230 nan 0.000 0.431 33 A N -0.128 122.698 122.820 0.011 0.000 1.948 33 A HA -0.240 4.072 4.320 -0.014 0.000 0.220 33 A C 2.495 180.052 177.584 -0.044 0.000 1.177 33 A CA 1.954 53.940 52.037 -0.086 0.000 0.636 33 A CB -0.766 18.128 19.000 -0.176 0.000 0.815 33 A HN 0.454 nan 8.150 nan 0.000 0.449 34 A N -0.233 122.595 122.820 0.014 0.000 1.873 34 A HA -0.149 4.162 4.320 -0.014 0.000 0.215 34 A C 2.224 179.804 177.584 -0.007 0.000 1.186 34 A CA 1.475 53.518 52.037 0.010 0.000 0.616 34 A CB -0.455 18.561 19.000 0.028 0.000 0.823 34 A HN 0.555 nan 8.150 nan 0.000 0.442 35 R N -0.550 119.946 120.500 -0.007 0.000 2.120 35 R HA 0.016 4.347 4.340 -0.014 0.000 0.234 35 R C 1.713 177.998 176.300 -0.024 0.000 1.123 35 R CA 1.243 57.336 56.100 -0.013 0.000 0.975 35 R CB -0.378 29.916 30.300 -0.010 0.000 0.866 35 R HN 0.496 nan 8.270 nan 0.000 0.446 36 L N -0.990 120.210 121.223 -0.038 0.000 2.446 36 L HA 0.153 4.485 4.340 -0.014 0.000 0.219 36 L C 1.345 178.183 176.870 -0.054 0.000 1.116 36 L CA 0.577 55.386 54.840 -0.051 0.000 0.844 36 L CB 0.010 42.025 42.059 -0.074 0.000 0.970 36 L HN 0.474 nan 8.230 nan 0.000 0.457 37 G N 0.189 108.959 108.800 -0.051 0.000 2.159 37 G HA2 -0.275 3.676 3.960 -0.014 0.000 0.256 37 G HA3 -0.275 3.676 3.960 -0.014 0.000 0.256 37 G C 0.354 175.212 174.900 -0.069 0.000 0.977 37 G CA 0.142 45.214 45.100 -0.047 0.000 0.652 37 G HN 0.511 nan 8.290 nan 0.000 0.531 38 A N -0.363 122.392 122.820 -0.109 0.000 2.286 38 A HA 0.856 5.168 4.320 -0.014 0.000 0.286 38 A C 0.291 177.749 177.584 -0.211 0.000 1.097 38 A CA 0.581 52.520 52.037 -0.162 0.000 0.821 38 A CB 0.779 19.649 19.000 -0.216 0.000 1.076 38 A HN 1.405 nan 8.150 nan 0.000 0.490 39 K N 0.045 120.310 120.400 -0.224 0.000 2.435 39 K HA 0.713 5.024 4.320 -0.014 0.000 0.251 39 K C -1.409 175.033 176.600 -0.262 0.000 0.954 39 K CA -0.513 55.659 56.287 -0.191 0.000 0.820 39 K CB 1.104 33.576 32.500 -0.047 0.000 1.292 39 K HN 0.304 nan 8.250 nan 0.000 0.436 40 F N 1.525 121.446 119.950 -0.049 0.000 2.410 40 F HA 0.386 4.909 4.527 -0.008 0.000 0.334 40 F C 0.367 176.145 175.800 -0.036 0.000 1.134 40 F CA 0.257 58.223 58.000 -0.057 0.000 1.227 40 F CB 1.121 40.069 39.000 -0.087 0.000 1.194 40 F HN 0.629 nan 8.300 nan 0.000 0.571 41 K N 0.722 121.217 120.400 0.158 0.000 2.556 41 K HA 0.820 5.132 4.320 -0.014 0.000 0.274 41 K C -1.482 175.173 176.600 0.091 0.000 0.966 41 K CA -1.326 55.017 56.287 0.093 0.000 0.865 41 K CB 1.448 33.982 32.500 0.056 0.000 1.444 41 K HN 0.598 nan 8.250 nan 0.000 0.433 42 A N 1.095 123.949 122.820 0.056 0.000 2.507 42 A HA 0.114 4.425 4.320 -0.014 0.000 0.235 42 A C -0.757 176.862 177.584 0.058 0.000 1.070 42 A CA 0.316 52.380 52.037 0.044 0.000 0.768 42 A CB -0.314 18.692 19.000 0.010 0.000 1.011 42 A HN 0.797 nan 8.150 nan 0.000 0.502 43 H N 0.484 119.514 119.070 -0.066 0.000 2.716 43 H HA 0.318 4.867 4.556 -0.012 0.000 0.260 43 H C 1.055 176.305 175.328 -0.130 0.000 1.280 43 H CA -0.281 55.685 56.048 -0.137 0.000 1.506 43 H CB 0.684 30.357 29.762 -0.148 0.000 1.514 43 H HN 0.745 nan 8.280 nan 0.000 0.502 44 K N 2.319 122.559 120.400 -0.267 0.000 2.360 44 K HA -0.099 4.212 4.320 -0.014 0.000 0.201 44 K C 0.987 177.473 176.600 -0.191 0.000 1.046 44 K CA 1.090 57.270 56.287 -0.179 0.000 0.940 44 K CB 0.214 32.631 32.500 -0.139 0.000 0.748 44 K HN 0.390 nan 8.250 nan 0.000 0.465 45 R N 0.616 120.891 120.500 -0.376 0.000 2.317 45 R HA 0.067 4.399 4.340 -0.014 0.000 0.208 45 R C 1.086 177.387 176.300 0.001 0.000 0.914 45 R CA 0.776 56.755 56.100 -0.201 0.000 1.060 45 R CB 0.454 30.605 30.300 -0.248 0.000 1.015 45 R HN 0.487 nan 8.270 nan 0.000 0.498 46 S N -3.035 112.735 115.700 0.116 0.000 2.617 46 S HA 0.135 4.596 4.470 -0.014 0.000 0.278 46 S C 1.173 175.822 174.600 0.081 0.000 1.082 46 S CA 0.344 58.635 58.200 0.152 0.000 1.228 46 S CB 1.071 64.400 63.200 0.215 0.000 1.130 46 S HN 0.272 nan 8.310 nan 0.000 0.621 47 G N 1.360 110.199 108.800 0.064 0.000 2.148 47 G HA2 0.007 3.958 3.960 -0.014 0.000 0.254 47 G HA3 0.007 3.958 3.960 -0.014 0.000 0.254 47 G C 0.328 175.241 174.900 0.020 0.000 0.981 47 G CA 0.255 45.371 45.100 0.026 0.000 0.670 47 G HN 1.463 nan 8.290 nan 0.000 0.528 48 A N -0.487 122.357 122.820 0.040 0.000 2.312 48 A HA 0.911 5.223 4.320 -0.014 0.000 0.310 48 A C 0.081 177.678 177.584 0.022 0.000 1.139 48 A CA 0.114 52.152 52.037 0.001 0.000 0.886 48 A CB 0.950 19.934 19.000 -0.026 0.000 1.350 48 A HN 1.052 nan 8.150 nan 0.000 0.479 49 E N -0.138 120.056 120.200 -0.009 0.000 2.199 49 E HA 0.643 4.984 4.350 -0.014 0.000 0.269 49 E C -1.375 175.328 176.600 0.171 0.000 0.899 49 E CA -0.756 55.682 56.400 0.065 0.000 0.772 49 E CB 1.794 31.507 29.700 0.022 0.000 1.155 49 E HN 0.295 nan 8.360 nan 0.000 0.408 50 V N 0.750 120.766 119.914 0.169 0.000 2.960 50 V HA 0.859 4.971 4.120 -0.014 0.000 0.315 50 V C -0.515 175.517 176.094 -0.104 0.000 1.087 50 V CA -0.834 61.508 62.300 0.070 0.000 0.982 50 V CB 1.710 33.493 31.823 -0.066 0.000 1.039 50 V HN 0.942 nan 8.190 nan 0.000 0.437 51 A N 1.390 123.980 122.820 -0.384 0.000 2.422 51 A HA 0.885 5.197 4.320 -0.014 0.000 0.302 51 A C -0.304 177.067 177.584 -0.356 0.000 1.041 51 A CA -0.424 51.285 52.037 -0.546 0.000 0.708 51 A CB 1.834 20.117 19.000 -1.194 0.000 1.257 51 A HN 1.006 nan 8.150 nan 0.000 0.414 52 T N -0.418 113.994 114.554 -0.237 0.000 2.912 52 T HA 0.921 5.263 4.350 -0.014 0.000 0.288 52 T C 0.246 174.862 174.700 -0.139 0.000 1.030 52 T CA -0.099 61.896 62.100 -0.175 0.000 1.020 52 T CB 1.935 70.749 68.868 -0.091 0.000 1.056 52 T HN 1.959 nan 8.240 nan 0.000 0.480 53 G N 0.877 109.608 108.800 -0.115 0.000 2.578 53 G HA2 0.640 4.592 3.960 -0.014 0.000 0.302 53 G HA3 0.640 4.592 3.960 -0.014 0.000 0.302 53 G C -1.857 173.005 174.900 -0.062 0.000 1.243 53 G CA -1.131 43.918 45.100 -0.085 0.000 0.843 53 G HN 0.769 nan 8.290 nan 0.000 0.486 54 R N -0.401 120.068 120.500 -0.051 0.000 2.522 54 R HA 0.647 4.979 4.340 -0.014 0.000 0.283 54 R C -1.459 174.822 176.300 -0.033 0.000 1.074 54 R CA -0.537 55.541 56.100 -0.037 0.000 0.925 54 R CB 2.089 32.373 30.300 -0.027 0.000 1.205 54 R HN 0.508 nan 8.270 nan 0.000 0.436 55 S N 1.003 116.685 115.700 -0.029 0.000 2.557 55 S HA 0.543 5.004 4.470 -0.014 0.000 0.291 55 S C 0.096 174.686 174.600 -0.017 0.000 1.116 55 S CA 0.405 58.591 58.200 -0.024 0.000 0.992 55 S CB 1.595 64.779 63.200 -0.026 0.000 1.028 55 S HN 0.864 nan 8.310 nan 0.000 0.484 56 A N 2.786 125.598 122.820 -0.014 0.000 2.783 56 A HA -0.022 4.290 4.320 -0.014 0.000 0.292 56 A C 1.575 179.153 177.584 -0.009 0.000 1.495 56 A CA 1.387 53.417 52.037 -0.010 0.000 0.787 56 A CB -2.274 16.721 19.000 -0.008 0.000 1.017 56 A HN 2.635 nan 8.150 nan 0.000 0.516 57 G N -2.607 106.186 108.800 -0.011 0.000 2.168 57 G HA2 -0.285 3.667 3.960 -0.014 0.000 0.263 57 G HA3 -0.285 3.667 3.960 -0.014 0.000 0.263 57 G C 0.127 175.021 174.900 -0.009 0.000 0.977 57 G CA 0.865 45.960 45.100 -0.009 0.000 0.659 57 G HN 1.168 nan 8.290 nan 0.000 0.533 58 R N 0.394 120.887 120.500 -0.012 0.000 2.474 58 R HA 0.607 4.938 4.340 -0.014 0.000 0.295 58 R C 0.063 176.352 176.300 -0.018 0.000 0.980 58 R CA -0.530 55.563 56.100 -0.012 0.000 0.934 58 R CB 1.305 31.599 30.300 -0.011 0.000 1.101 58 R HN 0.147 nan 8.270 nan 0.000 0.469 59 S N 2.238 117.928 115.700 -0.016 0.000 2.528 59 S HA 0.339 4.801 4.470 -0.014 0.000 0.277 59 S C 0.170 174.744 174.600 -0.043 0.000 1.297 59 S CA -0.387 57.800 58.200 -0.023 0.000 1.052 59 S CB 0.434 63.630 63.200 -0.007 0.000 0.917 59 S HN 0.271 nan 8.310 nan 0.000 0.492 60 L N 3.442 124.624 121.223 -0.067 0.000 2.346 60 L HA 0.607 4.939 4.340 -0.014 0.000 0.276 60 L C -1.047 175.724 176.870 -0.165 0.000 1.006 60 L CA -0.727 54.054 54.840 -0.099 0.000 0.817 60 L CB 1.897 43.904 42.059 -0.087 0.000 1.272 60 L HN 0.339 nan 8.230 nan 0.000 0.421 61 V N 4.948 124.732 119.914 -0.216 0.000 2.380 61 V HA 0.382 4.493 4.120 -0.014 0.000 0.286 61 V C -0.029 175.917 176.094 -0.247 0.000 1.015 61 V CA -0.412 61.677 62.300 -0.352 0.000 0.834 61 V CB 1.542 32.998 31.823 -0.611 0.000 1.009 61 V HN 0.524 nan 8.190 nan 0.000 0.428 62 L N 4.063 125.156 121.223 -0.217 0.000 2.357 62 L HA 0.912 5.244 4.340 -0.014 0.000 0.273 62 L C 0.388 177.254 176.870 -0.007 0.000 1.080 62 L CA -0.079 54.700 54.840 -0.102 0.000 0.803 62 L CB 1.600 43.579 42.059 -0.132 0.000 1.174 62 L HN 0.745 nan 8.230 nan 0.000 0.443 63 A N 2.866 125.735 122.820 0.082 0.000 2.606 63 A HA 0.770 5.081 4.320 -0.014 0.000 0.293 63 A C -1.334 176.239 177.584 -0.019 0.000 1.082 63 A CA -0.754 51.325 52.037 0.070 0.000 0.685 63 A CB 1.754 20.727 19.000 -0.046 0.000 1.284 63 A HN 0.650 nan 8.150 nan 0.000 0.408 64 K N 2.101 122.412 120.400 -0.148 0.000 2.687 64 K HA 0.392 4.704 4.320 -0.014 0.000 0.249 64 K C -2.973 173.506 176.600 -0.201 0.000 0.994 64 K CA -1.603 54.465 56.287 -0.364 0.000 0.913 64 K CB 2.544 34.439 32.500 -1.009 0.000 1.202 64 K HN 0.545 nan 8.250 nan 0.000 0.460 65 P HA 0.042 nan 4.420 nan 0.000 0.270 65 P C -0.325 177.001 177.300 0.043 0.000 1.227 65 P CA -0.131 62.980 63.100 0.019 0.000 0.788 65 P CB 0.824 32.548 31.700 0.041 0.000 0.926 66 R N -0.358 120.133 120.500 -0.015 0.000 2.437 66 R HA 0.176 4.507 4.340 -0.014 0.000 0.257 66 R C 0.714 176.929 176.300 -0.141 0.000 0.927 66 R CA -0.074 55.995 56.100 -0.051 0.000 1.078 66 R CB -0.206 30.058 30.300 -0.060 0.000 1.161 66 R HN 0.609 nan 8.270 nan 0.000 0.529 67 C N -1.297 117.932 119.300 -0.118 0.000 2.365 67 C HA 0.506 4.957 4.460 -0.014 0.000 0.374 67 C C 0.556 175.379 174.990 -0.278 0.000 1.318 67 C CA -1.539 57.377 59.018 -0.170 0.000 2.239 67 C CB -0.040 27.685 27.740 -0.025 0.000 2.144 67 C HN 0.147 nan 8.230 nan 0.000 0.581 68 Y N -0.064 120.216 120.300 -0.033 0.000 2.300 68 Y HA 0.320 4.862 4.550 -0.013 0.000 0.328 68 Y C 1.713 177.572 175.900 -0.069 0.000 1.270 68 Y CA -0.210 57.842 58.100 -0.081 0.000 1.352 68 Y CB 0.375 38.779 38.460 -0.093 0.000 1.286 68 Y HN 0.743 nan 8.280 nan 0.000 0.536 69 M N 1.788 121.422 119.600 0.057 0.000 2.103 69 M HA -0.332 4.139 4.480 -0.014 0.000 0.255 69 M C 1.243 177.582 176.300 0.066 0.000 1.074 69 M CA 2.070 57.388 55.300 0.031 0.000 1.090 69 M CB -0.907 31.742 32.600 0.083 0.000 1.325 69 M HN 0.787 nan 8.290 nan 0.000 0.403 70 N N -0.918 117.834 118.700 0.087 0.000 2.519 70 N HA -0.120 4.611 4.740 -0.014 0.000 0.186 70 N C 0.608 176.150 175.510 0.053 0.000 1.062 70 N CA 0.956 54.047 53.050 0.068 0.000 0.910 70 N CB 0.069 38.586 38.487 0.050 0.000 0.958 70 N HN 0.389 nan 8.380 nan 0.000 0.445 71 E N -1.430 118.807 120.200 0.061 0.000 2.526 71 E HA 0.233 4.574 4.350 -0.014 0.000 0.208 71 E C 1.213 177.824 176.600 0.019 0.000 0.997 71 E CA -0.106 56.321 56.400 0.045 0.000 0.961 71 E CB 0.376 30.119 29.700 0.072 0.000 1.030 71 E HN 0.051 nan 8.360 nan 0.000 0.483 72 S N 0.198 115.901 115.700 0.005 0.000 2.378 72 S HA -0.259 4.203 4.470 -0.014 0.000 0.229 72 S C 2.083 176.661 174.600 -0.036 0.000 1.052 72 S CA 1.618 59.806 58.200 -0.019 0.000 1.084 72 S CB -0.729 62.444 63.200 -0.044 0.000 0.950 72 S HN 0.551 nan 8.310 nan 0.000 0.440 73 G N 0.862 109.633 108.800 -0.048 0.000 2.485 73 G HA2 -0.263 3.688 3.960 -0.014 0.000 0.221 73 G HA3 -0.263 3.688 3.960 -0.014 0.000 0.221 73 G C 1.287 176.167 174.900 -0.033 0.000 1.115 73 G CA 0.784 45.848 45.100 -0.060 0.000 0.751 73 G HN 0.454 nan 8.290 nan 0.000 0.567 74 R N -0.052 120.442 120.500 -0.011 0.000 2.280 74 R HA 0.054 4.385 4.340 -0.014 0.000 0.207 74 R C 2.175 178.479 176.300 0.006 0.000 1.043 74 R CA 0.727 56.829 56.100 0.003 0.000 1.006 74 R CB -0.012 30.296 30.300 0.013 0.000 0.885 74 R HN 0.449 nan 8.270 nan 0.000 0.467 75 Q N -0.846 118.953 119.800 -0.002 0.000 2.378 75 Q HA 0.087 4.419 4.340 -0.014 0.000 0.216 75 Q C 1.637 177.633 176.000 -0.008 0.000 0.892 75 Q CA 0.278 56.083 55.803 0.004 0.000 0.931 75 Q CB 0.589 29.327 28.738 0.001 0.000 1.086 75 Q HN 0.343 nan 8.270 nan 0.000 0.528 76 I N 0.308 120.862 120.570 -0.028 0.000 2.400 76 I HA -0.070 4.092 4.170 -0.014 0.000 0.248 76 I C 2.265 178.371 176.117 -0.019 0.000 1.109 76 I CA 0.919 62.192 61.300 -0.044 0.000 1.425 76 I CB -0.304 37.638 38.000 -0.096 0.000 1.094 76 I HN 0.200 nan 8.210 nan 0.000 0.425 77 G N 2.038 110.831 108.800 -0.012 0.000 2.480 77 G HA2 -0.191 3.761 3.960 -0.014 0.000 0.216 77 G HA3 -0.191 3.761 3.960 -0.014 0.000 0.216 77 G C -0.651 174.276 174.900 0.044 0.000 1.200 77 G CA 0.886 45.993 45.100 0.011 0.000 0.782 77 G HN 0.285 nan 8.290 nan 0.000 0.554 78 P HA -0.007 nan 4.420 nan 0.000 0.220 78 P C 1.887 179.269 177.300 0.137 0.000 1.148 78 P CA 0.292 63.447 63.100 0.092 0.000 0.803 78 P CB 0.018 31.769 31.700 0.084 0.000 0.782 79 L N -0.357 120.920 121.223 0.091 0.000 2.072 79 L HA -0.015 4.316 4.340 -0.014 0.000 0.205 79 L C 2.278 179.274 176.870 0.210 0.000 1.079 79 L CA 1.663 56.561 54.840 0.097 0.000 0.752 79 L CB -1.634 40.419 42.059 -0.011 0.000 0.906 79 L HN -0.119 nan 8.230 nan 0.000 0.436 80 A N -1.191 121.705 122.820 0.126 0.000 1.972 80 A HA -0.202 4.110 4.320 -0.014 0.000 0.219 80 A C 2.371 180.043 177.584 0.146 0.000 1.169 80 A CA 1.586 53.697 52.037 0.122 0.000 0.635 80 A CB -0.361 18.675 19.000 0.060 0.000 0.810 80 A HN 0.379 nan 8.150 nan 0.000 0.446 81 K N -1.626 118.855 120.400 0.135 0.000 2.007 81 K HA -0.045 4.267 4.320 -0.014 0.000 0.206 81 K C 1.808 178.474 176.600 0.110 0.000 1.047 81 K CA 1.267 57.618 56.287 0.107 0.000 0.937 81 K CB -0.401 32.153 32.500 0.090 0.000 0.718 81 K HN 0.480 nan 8.250 nan 0.000 0.438 82 F N 0.811 120.754 119.950 -0.013 0.000 2.147 82 F HA -0.275 4.240 4.527 -0.019 0.000 0.301 82 F C 1.341 176.963 175.800 -0.297 0.000 1.084 82 F CA 1.679 59.592 58.000 -0.144 0.000 1.268 82 F CB -0.088 38.837 39.000 -0.126 0.000 1.009 82 F HN 0.064 nan 8.300 nan 0.000 0.486 83 Y N -0.199 120.219 120.300 0.197 0.000 2.524 83 Y HA 0.301 4.847 4.550 -0.006 0.000 0.266 83 Y C 1.130 177.038 175.900 0.015 0.000 1.180 83 Y CA 0.169 58.317 58.100 0.081 0.000 1.244 83 Y CB -0.304 38.231 38.460 0.125 0.000 1.125 83 Y HN -0.148 nan 8.280 nan 0.000 0.524 84 S N 1.047 116.802 115.700 0.092 0.000 3.386 84 S HA -0.119 4.342 4.470 -0.014 0.000 0.403 84 S C -0.526 174.123 174.600 0.082 0.000 0.893 84 S CA 0.212 58.446 58.200 0.058 0.000 1.336 84 S CB -1.234 61.975 63.200 0.014 0.000 0.925 84 S HN 0.161 nan 8.310 nan 0.000 0.589 85 V N 2.410 122.380 119.914 0.094 0.000 2.444 85 V HA 0.771 4.882 4.120 -0.014 0.000 0.294 85 V C 0.529 176.658 176.094 0.058 0.000 1.022 85 V CA -0.476 61.869 62.300 0.075 0.000 0.850 85 V CB 1.663 33.533 31.823 0.079 0.000 0.992 85 V HN 0.795 nan 8.190 nan 0.000 0.426 86 A N 6.153 129.003 122.820 0.049 0.000 2.407 86 A HA 0.561 4.872 4.320 -0.014 0.000 0.248 86 A C -1.413 176.206 177.584 0.059 0.000 1.082 86 A CA -1.082 50.984 52.037 0.049 0.000 0.785 86 A CB 0.185 19.211 19.000 0.042 0.000 1.020 86 A HN 0.697 nan 8.150 nan 0.000 0.489 87 P HA -0.193 nan 4.420 nan 0.000 0.217 87 P C 1.535 178.913 177.300 0.130 0.000 1.148 87 P CA 2.194 65.355 63.100 0.102 0.000 0.828 87 P CB 0.147 31.918 31.700 0.118 0.000 0.783 88 A N -0.624 122.253 122.820 0.094 0.000 2.019 88 A HA -0.162 4.150 4.320 -0.014 0.000 0.219 88 A C 1.796 179.427 177.584 0.080 0.000 1.164 88 A CA 1.499 53.586 52.037 0.083 0.000 0.644 88 A CB -0.989 18.042 19.000 0.052 0.000 0.805 88 A HN 0.164 nan 8.150 nan 0.000 0.449 89 N N -0.206 118.534 118.700 0.068 0.000 2.276 89 N HA 0.242 4.974 4.740 -0.014 0.000 0.212 89 N C -0.396 175.146 175.510 0.052 0.000 1.127 89 N CA 0.145 53.227 53.050 0.053 0.000 0.834 89 N CB 0.310 38.819 38.487 0.037 0.000 1.014 89 N HN 0.454 nan 8.380 nan 0.000 0.491 90 I N 1.273 121.888 120.570 0.076 0.000 2.385 90 I HA 0.335 4.496 4.170 -0.014 0.000 0.294 90 I C -0.014 176.157 176.117 0.090 0.000 0.988 90 I CA -0.479 60.850 61.300 0.048 0.000 1.265 90 I CB 1.421 39.420 38.000 -0.000 0.000 1.388 90 I HN -0.270 nan 8.210 nan 0.000 0.480 91 I N 6.898 127.498 120.570 0.051 0.000 2.410 91 I HA 0.290 4.452 4.170 -0.014 0.000 0.286 91 I C -0.525 175.628 176.117 0.060 0.000 1.009 91 I CA -0.804 60.546 61.300 0.084 0.000 1.111 91 I CB 2.030 40.064 38.000 0.056 0.000 1.262 91 I HN 0.284 nan 8.210 nan 0.000 0.443 92 V N 7.185 127.167 119.914 0.113 0.000 2.417 92 V HA 0.598 4.710 4.120 -0.014 0.000 0.291 92 V C -0.355 175.854 176.094 0.191 0.000 1.024 92 V CA -0.340 62.012 62.300 0.087 0.000 0.861 92 V CB 1.495 33.299 31.823 -0.033 0.000 0.985 92 V HN 0.561 nan 8.190 nan 0.000 0.436 93 I N 8.334 128.985 120.570 0.135 0.000 2.396 93 I HA 0.611 4.773 4.170 -0.014 0.000 0.292 93 I C 0.074 176.299 176.117 0.180 0.000 0.999 93 I CA -0.176 61.189 61.300 0.108 0.000 1.310 93 I CB 0.836 38.881 38.000 0.074 0.000 1.404 93 I HN 0.943 nan 8.210 nan 0.000 0.496 94 H N 3.671 122.790 119.070 0.081 0.000 3.068 94 H HA 0.225 4.772 4.556 -0.015 0.000 0.342 94 H C -1.905 173.527 175.328 0.173 0.000 1.284 94 H CA -1.094 55.027 56.048 0.122 0.000 1.181 94 H CB 0.991 30.801 29.762 0.079 0.000 1.898 94 H HN 0.610 nan 8.280 nan 0.000 0.540 95 D N 1.617 122.215 120.400 0.330 0.000 2.414 95 D HA 0.086 4.718 4.640 -0.014 0.000 0.242 95 D C -0.481 176.063 176.300 0.406 0.000 1.129 95 D CA 0.177 54.342 54.000 0.275 0.000 0.885 95 D CB 1.620 42.575 40.800 0.258 0.000 1.198 95 D HN 0.521 nan 8.370 nan 0.000 0.437 96 D N 1.976 122.544 120.400 0.280 0.000 2.593 96 D HA 0.144 4.775 4.640 -0.014 0.000 0.251 96 D C 1.038 177.489 176.300 0.252 0.000 1.140 96 D CA -0.616 53.569 54.000 0.308 0.000 0.855 96 D CB 1.739 42.655 40.800 0.193 0.000 1.267 96 D HN 0.304 nan 8.370 nan 0.000 0.532 97 L N 2.147 123.518 121.223 0.247 0.000 2.156 97 L HA -0.081 4.250 4.340 -0.014 0.000 0.208 97 L C 1.218 178.176 176.870 0.148 0.000 1.095 97 L CA 0.797 55.760 54.840 0.205 0.000 0.770 97 L CB 0.049 42.208 42.059 0.167 0.000 0.914 97 L HN 0.347 nan 8.230 nan 0.000 0.439 98 D N -0.126 120.356 120.400 0.137 0.000 2.363 98 D HA 0.084 4.715 4.640 -0.014 0.000 0.226 98 D C 0.175 176.531 176.300 0.093 0.000 1.020 98 D CA 0.548 54.608 54.000 0.099 0.000 0.892 98 D CB 0.328 41.183 40.800 0.092 0.000 0.900 98 D HN 0.057 nan 8.370 nan 0.000 0.531 99 L N 1.246 122.537 121.223 0.113 0.000 2.346 99 L HA 0.238 4.569 4.340 -0.014 0.000 0.274 99 L C 0.006 176.948 176.870 0.120 0.000 1.007 99 L CA -0.972 53.925 54.840 0.094 0.000 0.818 99 L CB 1.892 43.998 42.059 0.078 0.000 1.284 99 L HN -0.110 nan 8.230 nan 0.000 0.424 100 E N 2.478 122.742 120.200 0.107 0.000 2.349 100 E HA 0.167 4.508 4.350 -0.014 0.000 0.265 100 E C -0.511 176.198 176.600 0.182 0.000 1.064 100 E CA -0.825 55.665 56.400 0.151 0.000 0.886 100 E CB 0.579 30.354 29.700 0.124 0.000 1.036 100 E HN 0.332 nan 8.360 nan 0.000 0.413 101 F N 1.741 121.752 119.950 0.103 0.000 2.439 101 F HA -0.017 4.503 4.527 -0.012 0.000 0.417 101 F C 1.499 177.331 175.800 0.053 0.000 0.957 101 F CA 2.132 60.193 58.000 0.102 0.000 1.146 101 F CB -0.253 38.815 39.000 0.112 0.000 0.911 101 F HN 0.821 nan 8.300 nan 0.000 0.531 102 G N 4.065 112.447 108.800 -0.698 0.000 2.234 102 G HA2 -0.365 3.586 3.960 -0.014 0.000 0.260 102 G HA3 -0.365 3.586 3.960 -0.014 0.000 0.260 102 G C 0.521 175.277 174.900 -0.240 0.000 0.987 102 G CA 0.196 44.949 45.100 -0.577 0.000 0.625 102 G HN 0.845 nan 8.290 nan 0.000 0.532 103 R N 0.587 121.010 120.500 -0.127 0.000 2.389 103 R HA 0.664 4.996 4.340 -0.014 0.000 0.295 103 R C 0.070 176.334 176.300 -0.059 0.000 1.075 103 R CA -0.172 55.892 56.100 -0.061 0.000 1.005 103 R CB 0.157 30.451 30.300 -0.009 0.000 0.987 103 R HN 0.290 nan 8.270 nan 0.000 0.452 104 I N 4.686 125.223 120.570 -0.055 0.000 2.433 104 I HA 0.494 4.656 4.170 -0.014 0.000 0.292 104 I C -0.210 175.886 176.117 -0.035 0.000 1.001 104 I CA -0.955 60.314 61.300 -0.052 0.000 1.119 104 I CB 1.626 39.590 38.000 -0.059 0.000 1.289 104 I HN 0.429 nan 8.210 nan 0.000 0.438 105 R N 6.462 126.942 120.500 -0.034 0.000 2.574 105 R HA 0.582 4.913 4.340 -0.014 0.000 0.288 105 R C -1.147 175.143 176.300 -0.017 0.000 1.004 105 R CA -0.866 55.223 56.100 -0.019 0.000 0.895 105 R CB 2.220 32.517 30.300 -0.005 0.000 1.191 105 R HN 0.552 nan 8.270 nan 0.000 0.444 106 L N 1.966 123.185 121.223 -0.007 0.000 2.418 106 L HA 0.528 4.859 4.340 -0.014 0.000 0.265 106 L C 0.373 177.250 176.870 0.012 0.000 1.143 106 L CA -0.235 54.607 54.840 0.003 0.000 0.809 106 L CB 0.700 42.761 42.059 0.004 0.000 1.124 106 L HN 0.473 nan 8.230 nan 0.000 0.456 107 K N 2.414 122.828 120.400 0.023 0.000 2.589 107 K HA 0.470 4.782 4.320 -0.014 0.000 0.265 107 K C -2.083 174.526 176.600 0.015 0.000 0.935 107 K CA -0.735 55.563 56.287 0.019 0.000 0.850 107 K CB 2.425 34.941 32.500 0.027 0.000 1.372 107 K HN 0.450 nan 8.250 nan 0.000 0.420 108 I N 2.284 122.846 120.570 -0.013 0.000 2.447 108 I HA 0.690 4.851 4.170 -0.014 0.000 0.287 108 I C -0.129 175.931 176.117 -0.094 0.000 1.023 108 I CA 0.904 62.181 61.300 -0.038 0.000 1.083 108 I CB 1.432 39.424 38.000 -0.013 0.000 1.245 108 I HN 0.860 nan 8.210 nan 0.000 0.434 109 G N 4.011 112.691 108.800 -0.201 0.000 2.856 109 G HA2 0.449 4.401 3.960 -0.014 0.000 0.674 109 G HA3 0.449 4.401 3.960 -0.014 0.000 0.674 109 G C 0.091 174.879 174.900 -0.186 0.000 1.519 109 G CA -0.204 44.748 45.100 -0.247 0.000 0.940 109 G HN 2.537 nan 8.290 nan 0.000 0.564 110 G N -0.976 107.716 108.800 -0.180 0.000 2.280 110 G HA2 0.613 4.564 3.960 -0.014 0.000 0.277 110 G HA3 0.613 4.564 3.960 -0.014 0.000 0.277 110 G C 0.679 175.515 174.900 -0.107 0.000 1.288 110 G CA 0.690 45.724 45.100 -0.109 0.000 1.075 110 G HN 2.539 nan 8.290 nan 0.000 0.480 111 G N -1.187 107.581 108.800 -0.053 0.000 2.580 111 G HA2 0.517 4.469 3.960 -0.014 0.000 0.278 111 G HA3 0.517 4.469 3.960 -0.014 0.000 0.278 111 G C 0.450 175.339 174.900 -0.019 0.000 1.212 111 G CA 0.545 45.628 45.100 -0.029 0.000 0.939 111 G HN 0.674 nan 8.290 nan 0.000 0.513 112 E N -0.599 119.605 120.200 0.006 0.000 2.385 112 E HA 0.209 4.551 4.350 -0.014 0.000 0.194 112 E C 1.871 178.509 176.600 0.063 0.000 1.013 112 E CA 0.848 57.259 56.400 0.019 0.000 0.866 112 E CB 0.286 30.008 29.700 0.036 0.000 0.832 112 E HN 0.854 nan 8.360 nan 0.000 0.500 113 G N 0.054 108.900 108.800 0.076 0.000 2.179 113 G HA2 -0.265 3.686 3.960 -0.014 0.000 0.257 113 G HA3 -0.265 3.686 3.960 -0.014 0.000 0.257 113 G C 0.982 175.957 174.900 0.126 0.000 1.010 113 G CA 0.364 45.529 45.100 0.110 0.000 0.736 113 G HN 0.829 nan 8.290 nan 0.000 0.513 114 G N -1.627 107.239 108.800 0.110 0.000 2.159 114 G HA2 -0.279 3.672 3.960 -0.014 0.000 0.256 114 G HA3 -0.279 3.672 3.960 -0.014 0.000 0.256 114 G C 0.148 175.146 174.900 0.163 0.000 0.977 114 G CA 1.278 46.444 45.100 0.109 0.000 0.652 114 G HN 1.827 nan 8.290 nan 0.000 0.531 115 H N 1.226 120.343 119.070 0.079 0.000 2.668 115 H HA 0.383 4.931 4.556 -0.014 0.000 0.303 115 H C 1.991 177.369 175.328 0.082 0.000 1.074 115 H CA -0.236 55.883 56.048 0.117 0.000 1.406 115 H CB 0.480 30.284 29.762 0.071 0.000 1.442 115 H HN 0.247 nan 8.280 nan 0.000 0.482 116 N N 3.809 122.770 118.700 0.434 0.000 2.381 116 N HA -0.115 4.616 4.740 -0.014 0.000 0.182 116 N C 1.703 177.348 175.510 0.225 0.000 1.025 116 N CA 0.925 54.138 53.050 0.271 0.000 0.888 116 N CB -0.242 38.363 38.487 0.195 0.000 0.965 116 N HN 0.714 nan 8.380 nan 0.000 0.438 117 G N 1.944 110.943 108.800 0.332 0.000 2.404 117 G HA2 -0.065 3.886 3.960 -0.014 0.000 0.214 117 G HA3 -0.065 3.886 3.960 -0.014 0.000 0.214 117 G C 1.767 176.543 174.900 -0.206 0.000 1.189 117 G CA 0.440 45.503 45.100 -0.061 0.000 0.789 117 G HN 0.234 nan 8.290 nan 0.000 0.533 118 L N 0.027 121.023 121.223 -0.380 0.000 2.012 118 L HA -0.126 4.206 4.340 -0.014 0.000 0.210 118 L C 3.175 180.036 176.870 -0.014 0.000 1.073 118 L CA 1.266 55.987 54.840 -0.197 0.000 0.748 118 L CB -0.497 41.436 42.059 -0.210 0.000 0.891 118 L HN 0.162 nan 8.230 nan 0.000 0.431 119 R N -0.427 120.080 120.500 0.012 0.000 2.083 119 R HA -0.184 4.147 4.340 -0.014 0.000 0.237 119 R C 2.608 178.926 176.300 0.030 0.000 1.137 119 R CA 1.727 57.853 56.100 0.044 0.000 0.951 119 R CB -0.623 29.709 30.300 0.055 0.000 0.851 119 R HN 0.277 nan 8.270 nan 0.000 0.434 120 S N 0.340 116.045 115.700 0.008 0.000 2.383 120 S HA -0.103 4.358 4.470 -0.014 0.000 0.229 120 S C 2.026 176.609 174.600 -0.028 0.000 1.030 120 S CA 1.223 59.421 58.200 -0.003 0.000 1.002 120 S CB -0.066 63.129 63.200 -0.007 0.000 0.829 120 S HN 0.127 nan 8.310 nan 0.000 0.467 121 V N 1.262 121.132 119.914 -0.073 0.000 2.358 121 V HA -0.092 4.020 4.120 -0.014 0.000 0.246 121 V C 2.461 178.534 176.094 -0.036 0.000 1.047 121 V CA 1.644 63.853 62.300 -0.152 0.000 1.035 121 V CB -0.634 30.950 31.823 -0.398 0.000 0.658 121 V HN 0.414 nan 8.190 nan 0.000 0.452 122 V N 0.512 120.492 119.914 0.111 0.000 2.295 122 V HA -0.253 3.859 4.120 -0.014 0.000 0.246 122 V C 2.704 178.856 176.094 0.097 0.000 1.049 122 V CA 2.071 64.490 62.300 0.198 0.000 1.024 122 V CB -1.161 30.768 31.823 0.177 0.000 0.648 122 V HN 0.557 nan 8.190 nan 0.000 0.447 123 A N -0.393 122.462 122.820 0.058 0.000 2.070 123 A HA 0.003 4.314 4.320 -0.014 0.000 0.220 123 A C 2.274 179.875 177.584 0.029 0.000 1.159 123 A CA 1.887 53.948 52.037 0.039 0.000 0.656 123 A CB -0.471 18.547 19.000 0.030 0.000 0.800 123 A HN 0.580 nan 8.150 nan 0.000 0.453 124 A N -0.883 121.948 122.820 0.018 0.000 1.984 124 A HA 0.321 4.633 4.320 -0.014 0.000 0.214 124 A C 1.875 179.468 177.584 0.015 0.000 1.173 124 A CA 0.827 52.868 52.037 0.007 0.000 0.673 124 A CB -0.184 18.806 19.000 -0.016 0.000 0.830 124 A HN 0.416 nan 8.150 nan 0.000 0.453 125 L N -1.418 119.822 121.223 0.027 0.000 2.513 125 L HA 0.237 4.569 4.340 -0.014 0.000 0.222 125 L C 1.555 178.466 176.870 0.067 0.000 1.096 125 L CA 0.533 55.402 54.840 0.048 0.000 0.857 125 L CB -0.180 41.920 42.059 0.068 0.000 1.026 125 L HN 0.514 nan 8.230 nan 0.000 0.469 126 G N 1.262 110.103 108.800 0.067 0.000 2.221 126 G HA2 -0.274 3.677 3.960 -0.014 0.000 0.265 126 G HA3 -0.274 3.677 3.960 -0.014 0.000 0.265 126 G C 0.201 175.142 174.900 0.068 0.000 1.041 126 G CA 0.727 45.862 45.100 0.058 0.000 0.807 126 G HN 0.388 nan 8.290 nan 0.000 0.502 127 T N -2.233 112.384 114.554 0.104 0.000 2.831 127 T HA 0.539 4.880 4.350 -0.014 0.000 0.333 127 T C 0.417 175.201 174.700 0.141 0.000 1.684 127 T CA -0.029 62.130 62.100 0.097 0.000 1.049 127 T CB 0.913 69.836 68.868 0.091 0.000 1.518 127 T HN 0.109 nan 8.240 nan 0.000 0.491 128 K N 0.825 121.214 120.400 -0.020 0.000 2.374 128 K HA 0.201 4.513 4.320 -0.014 0.000 0.202 128 K C -0.171 176.123 176.600 -0.510 0.000 1.040 128 K CA -0.166 55.937 56.287 -0.307 0.000 1.085 128 K CB 0.385 32.733 32.500 -0.253 0.000 0.873 128 K HN 0.381 nan 8.250 nan 0.000 0.539 129 D N 1.766 122.057 120.400 -0.181 0.000 2.885 129 D HA 0.026 4.657 4.640 -0.014 0.000 0.234 129 D C -1.010 175.275 176.300 -0.025 0.000 1.129 129 D CA -0.027 53.896 54.000 -0.129 0.000 0.991 129 D CB -0.335 40.443 40.800 -0.036 0.000 1.137 129 D HN 0.031 nan 8.370 nan 0.000 0.459 130 F N -1.614 118.340 119.950 0.008 0.000 2.579 130 F HA 0.559 5.075 4.527 -0.018 0.000 0.324 130 F C -0.006 175.804 175.800 0.017 0.000 1.058 130 F CA -1.426 56.580 58.000 0.009 0.000 0.944 130 F CB 0.729 39.732 39.000 0.004 0.000 1.245 130 F HN -0.241 nan 8.300 nan 0.000 0.477 131 Q N 1.386 121.358 119.800 0.287 0.000 2.306 131 Q HA 0.643 4.975 4.340 -0.014 0.000 0.241 131 Q C -1.057 175.110 176.000 0.278 0.000 0.948 131 Q CA -0.709 55.204 55.803 0.185 0.000 0.886 131 Q CB 1.239 30.047 28.738 0.118 0.000 1.227 131 Q HN 0.571 nan 8.270 nan 0.000 0.457 132 R N 0.204 120.819 120.500 0.191 0.000 2.673 132 R HA 0.527 4.859 4.340 -0.014 0.000 0.281 132 R C -1.503 174.861 176.300 0.106 0.000 0.991 132 R CA -0.679 55.561 56.100 0.234 0.000 0.896 132 R CB 1.741 32.254 30.300 0.356 0.000 1.201 132 R HN 0.317 nan 8.270 nan 0.000 0.457 133 V N 3.442 123.385 119.914 0.049 0.000 2.326 133 V HA 0.442 4.553 4.120 -0.014 0.000 0.281 133 V C -0.268 175.705 176.094 -0.202 0.000 1.015 133 V CA -0.804 61.474 62.300 -0.038 0.000 0.823 133 V CB 1.099 32.913 31.823 -0.014 0.000 1.009 133 V HN 0.555 nan 8.190 nan 0.000 0.436 134 R N 5.527 125.894 120.500 -0.221 0.000 2.221 134 R HA 0.621 4.953 4.340 -0.014 0.000 0.327 134 R C -0.793 175.399 176.300 -0.180 0.000 1.033 134 R CA -0.307 55.579 56.100 -0.356 0.000 0.887 134 R CB 1.246 31.451 30.300 -0.159 0.000 1.057 134 R HN 0.582 nan 8.270 nan 0.000 0.455 135 I N 2.506 122.979 120.570 -0.162 0.000 2.359 135 I HA 0.224 4.385 4.170 -0.014 0.000 0.284 135 I C 0.871 176.998 176.117 0.017 0.000 1.018 135 I CA -0.583 60.682 61.300 -0.058 0.000 1.173 135 I CB 1.659 39.641 38.000 -0.030 0.000 1.326 135 I HN 0.704 nan 8.210 nan 0.000 0.462 136 G N 6.179 114.987 108.800 0.014 0.000 2.432 136 G HA2 0.318 4.269 3.960 -0.014 0.000 0.239 136 G HA3 0.318 4.269 3.960 -0.014 0.000 0.239 136 G C 0.614 175.622 174.900 0.180 0.000 1.291 136 G CA -0.214 44.940 45.100 0.090 0.000 0.863 136 G HN 0.876 nan 8.290 nan 0.000 0.560 137 I N -0.108 120.651 120.570 0.315 0.000 4.310 137 I HA 0.501 4.663 4.170 -0.014 0.000 0.328 137 I C 0.891 177.317 176.117 0.516 0.000 1.406 137 I CA -0.025 61.591 61.300 0.527 0.000 1.174 137 I CB -0.112 38.170 38.000 0.470 0.000 1.279 137 I HN 0.961 nan 8.210 nan 0.000 0.471 138 G N 2.258 111.269 108.800 0.351 0.000 2.888 138 G HA2 -0.179 3.773 3.960 -0.014 0.000 0.441 138 G HA3 -0.179 3.773 3.960 -0.014 0.000 0.441 138 G C -0.477 174.528 174.900 0.175 0.000 1.461 138 G CA -0.667 44.580 45.100 0.246 0.000 0.897 138 G HN 0.381 nan 8.290 nan 0.000 0.547 139 R N 0.432 120.950 120.500 0.029 0.000 2.560 139 R HA 0.452 4.784 4.340 -0.014 0.000 0.270 139 R C -1.920 174.119 176.300 -0.435 0.000 1.074 139 R CA -1.302 54.728 56.100 -0.117 0.000 1.140 139 R CB 0.250 30.498 30.300 -0.086 0.000 1.073 139 R HN 0.390 nan 8.270 nan 0.000 0.527 140 P HA 0.179 nan 4.420 nan 0.000 0.274 140 P C -2.248 174.717 177.300 -0.559 0.000 1.237 140 P CA -1.000 61.339 63.100 -1.269 0.000 0.793 140 P CB 0.017 31.118 31.700 -0.999 0.000 0.977 141 P HA 0.042 nan 4.420 nan 0.000 0.274 141 P C 1.014 178.221 177.300 -0.156 0.000 1.231 141 P CA -0.060 62.921 63.100 -0.199 0.000 0.790 141 P CB 0.662 32.292 31.700 -0.116 0.000 0.951 142 G N 3.125 111.862 108.800 -0.104 0.000 2.507 142 G HA2 -0.307 3.645 3.960 -0.014 0.000 0.221 142 G HA3 -0.307 3.645 3.960 -0.014 0.000 0.221 142 G C 1.346 176.207 174.900 -0.064 0.000 1.119 142 G CA 0.677 45.731 45.100 -0.078 0.000 0.751 142 G HN 0.732 nan 8.290 nan 0.000 0.574 143 R N -0.773 119.693 120.500 -0.056 0.000 2.323 143 R HA 0.219 4.551 4.340 -0.014 0.000 0.198 143 R C 0.045 176.327 176.300 -0.029 0.000 0.988 143 R CA 0.391 56.469 56.100 -0.036 0.000 1.041 143 R CB 0.128 30.413 30.300 -0.025 0.000 0.926 143 R HN 0.001 nan 8.270 nan 0.000 0.476 144 K N 1.552 121.925 120.400 -0.046 0.000 2.378 144 K HA 0.153 4.464 4.320 -0.014 0.000 0.252 144 K C -1.486 175.097 176.600 -0.028 0.000 0.931 144 K CA -1.013 55.264 56.287 -0.015 0.000 0.794 144 K CB 2.129 34.652 32.500 0.040 0.000 1.181 144 K HN 0.008 nan 8.250 nan 0.000 0.425 145 D N 2.532 122.929 120.400 -0.004 0.000 2.389 145 D HA 0.101 4.733 4.640 -0.014 0.000 0.247 145 D C -1.531 174.777 176.300 0.015 0.000 1.128 145 D CA -1.413 52.581 54.000 -0.009 0.000 0.884 145 D CB 1.156 41.951 40.800 -0.008 0.000 1.194 145 D HN 0.072 nan 8.370 nan 0.000 0.441 146 P HA -0.183 nan 4.420 nan 0.000 0.217 146 P C 0.718 178.035 177.300 0.028 0.000 1.151 146 P CA 1.780 64.902 63.100 0.036 0.000 0.849 146 P CB 0.067 31.771 31.700 0.007 0.000 0.787 147 A N -0.834 121.969 122.820 -0.029 0.000 2.066 147 A HA 0.068 4.380 4.320 -0.014 0.000 0.218 147 A C 2.160 179.685 177.584 -0.099 0.000 1.157 147 A CA 1.653 53.632 52.037 -0.097 0.000 0.670 147 A CB -1.174 17.785 19.000 -0.070 0.000 0.804 147 A HN 0.217 nan 8.150 nan 0.000 0.453 148 A N -1.582 121.220 122.820 -0.030 0.000 2.044 148 A HA 0.259 4.571 4.320 -0.014 0.000 0.213 148 A C 1.801 179.378 177.584 -0.011 0.000 1.169 148 A CA 0.806 52.828 52.037 -0.024 0.000 0.724 148 A CB -0.527 18.474 19.000 0.001 0.000 0.840 148 A HN 0.533 nan 8.150 nan 0.000 0.463 149 F N 1.697 121.570 119.950 -0.128 0.000 2.095 149 F HA -0.202 4.316 4.527 -0.014 0.000 0.298 149 F C 2.203 177.893 175.800 -0.184 0.000 1.104 149 F CA 2.319 60.239 58.000 -0.133 0.000 1.232 149 F CB -0.398 38.537 39.000 -0.108 0.000 0.987 149 F HN 0.117 nan 8.300 nan 0.000 0.475 150 V N -0.953 118.756 119.914 -0.341 0.000 2.970 150 V HA -0.102 4.010 4.120 -0.014 0.000 0.260 150 V C 1.755 177.614 176.094 -0.391 0.000 1.100 150 V CA 1.431 63.429 62.300 -0.504 0.000 1.122 150 V CB -1.004 30.440 31.823 -0.632 0.000 0.721 150 V HN 0.405 nan 8.190 nan 0.000 0.483 151 L N 0.258 121.319 121.223 -0.270 0.000 2.629 151 L HA 0.387 4.719 4.340 -0.014 0.000 0.230 151 L C 0.686 177.493 176.870 -0.105 0.000 1.151 151 L CA 0.202 54.976 54.840 -0.110 0.000 0.924 151 L CB -0.270 41.774 42.059 -0.026 0.000 1.137 151 L HN 0.468 nan 8.230 nan 0.000 0.457 152 E N 0.044 120.102 120.200 -0.236 0.000 2.235 152 E HA 0.304 4.646 4.350 -0.014 0.000 0.265 152 E C -0.542 175.863 176.600 -0.324 0.000 0.940 152 E CA -0.897 55.366 56.400 -0.228 0.000 0.819 152 E CB 1.312 30.884 29.700 -0.214 0.000 1.206 152 E HN 0.084 nan 8.360 nan 0.000 0.409 153 N N 0.779 119.348 118.700 -0.218 0.000 2.467 153 N HA 0.171 4.902 4.740 -0.014 0.000 0.262 153 N C -0.345 175.026 175.510 -0.232 0.000 1.234 153 N CA 0.080 53.022 53.050 -0.180 0.000 0.952 153 N CB 0.333 38.796 38.487 -0.039 0.000 1.158 153 N HN 0.228 nan 8.380 nan 0.000 0.463 154 F N 0.090 120.000 119.950 -0.066 0.000 2.485 154 F HA 0.031 4.550 4.527 -0.015 0.000 0.327 154 F C 2.010 177.770 175.800 -0.067 0.000 1.203 154 F CA -0.406 57.551 58.000 -0.072 0.000 1.295 154 F CB 0.066 39.061 39.000 -0.009 0.000 1.191 154 F HN 0.366 nan 8.300 nan 0.000 0.588 155 T N -0.793 113.821 114.554 0.100 0.000 2.667 155 T HA 0.129 4.470 4.350 -0.014 0.000 0.305 155 T C -1.867 172.854 174.700 0.036 0.000 1.022 155 T CA -1.165 60.953 62.100 0.031 0.000 0.995 155 T CB 0.540 69.400 68.868 -0.012 0.000 1.026 155 T HN 0.290 nan 8.240 nan 0.000 0.527 156 P HA -0.025 nan 4.420 nan 0.000 0.214 156 P C 1.789 179.094 177.300 0.008 0.000 1.163 156 P CA 1.681 64.790 63.100 0.015 0.000 0.883 156 P CB -0.435 31.269 31.700 0.007 0.000 0.788 157 A N 0.021 122.834 122.820 -0.012 0.000 1.858 157 A HA -0.261 4.050 4.320 -0.014 0.000 0.216 157 A C 2.151 179.716 177.584 -0.031 0.000 1.190 157 A CA 1.946 53.970 52.037 -0.021 0.000 0.617 157 A CB -1.396 17.580 19.000 -0.040 0.000 0.827 157 A HN 0.181 nan 8.150 nan 0.000 0.443 158 E N -0.718 119.410 120.200 -0.120 0.000 2.058 158 E HA -0.232 4.109 4.350 -0.014 0.000 0.194 158 E C 2.559 179.191 176.600 0.052 0.000 0.997 158 E CA 1.640 57.918 56.400 -0.202 0.000 0.801 158 E CB -0.369 29.083 29.700 -0.412 0.000 0.746 158 E HN 0.606 nan 8.360 nan 0.000 0.450 159 R N 1.015 121.544 120.500 0.048 0.000 2.154 159 R HA -0.092 4.240 4.340 -0.014 0.000 0.248 159 R C 2.242 178.557 176.300 0.025 0.000 1.155 159 R CA 1.780 57.906 56.100 0.042 0.000 0.979 159 R CB -1.555 28.787 30.300 0.069 0.000 0.869 159 R HN 0.299 nan 8.270 nan 0.000 0.452 160 A N 0.930 123.773 122.820 0.039 0.000 2.015 160 A HA -0.119 4.193 4.320 -0.014 0.000 0.219 160 A C 2.028 179.633 177.584 0.035 0.000 1.163 160 A CA 1.407 53.465 52.037 0.034 0.000 0.646 160 A CB -0.032 18.990 19.000 0.036 0.000 0.806 160 A HN 0.670 nan 8.150 nan 0.000 0.448 161 E N -0.409 119.836 120.200 0.076 0.000 2.307 161 E HA 0.017 4.358 4.350 -0.014 0.000 0.195 161 E C 1.946 178.503 176.600 -0.070 0.000 0.975 161 E CA 0.683 57.109 56.400 0.045 0.000 0.878 161 E CB -0.248 29.553 29.700 0.169 0.000 0.845 161 E HN 0.378 nan 8.360 nan 0.000 0.488 162 V N 2.314 122.164 119.914 -0.106 0.000 2.324 162 V HA -0.228 3.884 4.120 -0.014 0.000 0.250 162 V C -0.635 175.370 176.094 -0.149 0.000 1.060 162 V CA 2.192 64.343 62.300 -0.248 0.000 1.042 162 V CB -1.703 29.884 31.823 -0.393 0.000 0.650 162 V HN 0.158 nan 8.190 nan 0.000 0.450 163 P HA -0.188 nan 4.420 nan 0.000 0.214 163 P C 2.031 179.297 177.300 -0.057 0.000 1.163 163 P CA 2.246 65.316 63.100 -0.051 0.000 0.889 163 P CB -0.215 31.469 31.700 -0.027 0.000 0.790 164 T N -1.374 113.144 114.554 -0.061 0.000 2.746 164 T HA -0.113 4.229 4.350 -0.014 0.000 0.267 164 T C 1.702 176.350 174.700 -0.086 0.000 1.039 164 T CA 1.013 63.077 62.100 -0.061 0.000 1.142 164 T CB -0.925 67.913 68.868 -0.051 0.000 0.866 164 T HN -0.088 nan 8.240 nan 0.000 0.444 165 I N 0.610 121.100 120.570 -0.134 0.000 2.335 165 I HA -0.188 3.974 4.170 -0.014 0.000 0.251 165 I C 2.646 178.693 176.117 -0.117 0.000 1.129 165 I CA 0.851 62.049 61.300 -0.170 0.000 1.402 165 I CB -0.364 37.457 38.000 -0.300 0.000 1.069 165 I HN 0.404 nan 8.210 nan 0.000 0.424 166 C N 0.358 119.604 119.300 -0.091 0.000 2.457 166 C HA -0.061 4.391 4.460 -0.014 0.000 0.278 166 C C 2.681 177.651 174.990 -0.033 0.000 1.309 166 C CA 0.317 59.306 59.018 -0.049 0.000 1.735 166 C CB -0.811 26.913 27.740 -0.028 0.000 1.992 166 C HN 0.473 nan 8.230 nan 0.000 0.493 167 E N 1.008 121.187 120.200 -0.035 0.000 2.077 167 E HA -0.213 4.128 4.350 -0.014 0.000 0.193 167 E C 2.087 178.670 176.600 -0.029 0.000 0.989 167 E CA 1.274 57.660 56.400 -0.025 0.000 0.800 167 E CB -0.516 29.169 29.700 -0.025 0.000 0.746 167 E HN 0.717 nan 8.360 nan 0.000 0.452 168 Q N 0.281 120.055 119.800 -0.043 0.000 2.119 168 Q HA -0.056 4.276 4.340 -0.014 0.000 0.201 168 Q C 2.162 178.138 176.000 -0.040 0.000 0.972 168 Q CA 1.369 57.146 55.803 -0.044 0.000 0.847 168 Q CB -0.155 28.547 28.738 -0.061 0.000 0.903 168 Q HN 0.241 nan 8.270 nan 0.000 0.433 169 A N 0.975 123.768 122.820 -0.044 0.000 1.930 169 A HA -0.102 4.209 4.320 -0.014 0.000 0.217 169 A C 2.265 179.838 177.584 -0.018 0.000 1.175 169 A CA 1.525 53.540 52.037 -0.035 0.000 0.627 169 A CB -0.721 18.258 19.000 -0.034 0.000 0.815 169 A HN 0.392 nan 8.150 nan 0.000 0.443 170 A N 0.109 122.922 122.820 -0.012 0.000 1.898 170 A HA -0.150 4.161 4.320 -0.014 0.000 0.216 170 A C 1.746 179.325 177.584 -0.008 0.000 1.181 170 A CA 1.777 53.812 52.037 -0.003 0.000 0.620 170 A CB -0.535 18.466 19.000 0.001 0.000 0.819 170 A HN 0.456 nan 8.150 nan 0.000 0.442 171 D N 0.367 120.759 120.400 -0.013 0.000 2.104 171 D HA -0.094 4.538 4.640 -0.014 0.000 0.194 171 D C 2.203 178.496 176.300 -0.012 0.000 0.994 171 D CA 1.632 55.624 54.000 -0.013 0.000 0.830 171 D CB -0.518 40.272 40.800 -0.017 0.000 0.959 171 D HN 0.425 nan 8.370 nan 0.000 0.452 172 A N 0.338 123.148 122.820 -0.015 0.000 1.972 172 A HA -0.152 4.160 4.320 -0.014 0.000 0.219 172 A C 2.344 179.924 177.584 -0.008 0.000 1.169 172 A CA 1.970 53.998 52.037 -0.014 0.000 0.635 172 A CB -0.780 18.208 19.000 -0.020 0.000 0.810 172 A HN 0.223 nan 8.150 nan 0.000 0.446 173 T N -0.039 114.511 114.554 -0.005 0.000 2.777 173 T HA -0.108 4.233 4.350 -0.014 0.000 0.266 173 T C 1.730 176.429 174.700 -0.001 0.000 1.040 173 T CA 1.533 63.634 62.100 0.001 0.000 1.141 173 T CB -0.222 68.650 68.868 0.006 0.000 0.868 173 T HN 0.662 nan 8.240 nan 0.000 0.444 174 E N 0.657 120.854 120.200 -0.004 0.000 2.077 174 E HA -0.089 4.253 4.350 -0.014 0.000 0.193 174 E C 2.120 178.717 176.600 -0.006 0.000 0.989 174 E CA 0.753 57.149 56.400 -0.007 0.000 0.800 174 E CB -0.228 29.467 29.700 -0.009 0.000 0.746 174 E HN 0.223 nan 8.360 nan 0.000 0.452 175 L N 1.210 122.430 121.223 -0.005 0.000 2.093 175 L HA -0.109 4.223 4.340 -0.014 0.000 0.208 175 L C 1.992 178.861 176.870 -0.001 0.000 1.085 175 L CA 1.310 56.148 54.840 -0.004 0.000 0.755 175 L CB -0.355 41.701 42.059 -0.006 0.000 0.904 175 L HN 0.165 nan 8.230 nan 0.000 0.435 176 L N -0.899 120.324 121.223 0.001 0.000 2.017 176 L HA -0.225 4.107 4.340 -0.014 0.000 0.208 176 L C 2.498 179.372 176.870 0.006 0.000 1.073 176 L CA 1.836 56.679 54.840 0.006 0.000 0.745 176 L CB -0.231 41.835 42.059 0.011 0.000 0.894 176 L HN 0.320 nan 8.230 nan 0.000 0.432 177 I N -0.117 120.455 120.570 0.003 0.000 2.226 177 I HA -0.323 3.838 4.170 -0.014 0.000 0.245 177 I C 2.478 178.595 176.117 -0.000 0.000 1.100 177 I CA 1.468 62.768 61.300 0.001 0.000 1.374 177 I CB -0.361 37.636 38.000 -0.005 0.000 1.057 177 I HN 0.401 nan 8.210 nan 0.000 0.413 178 E N 1.259 121.458 120.200 -0.002 0.000 2.204 178 E HA -0.276 4.065 4.350 -0.014 0.000 0.194 178 E C 2.057 178.656 176.600 -0.001 0.000 0.989 178 E CA 1.192 57.591 56.400 -0.003 0.000 0.824 178 E CB 0.124 29.822 29.700 -0.004 0.000 0.756 178 E HN 0.668 nan 8.360 nan 0.000 0.477 179 Q N -0.835 118.966 119.800 0.001 0.000 2.398 179 Q HA 0.236 4.568 4.340 -0.014 0.000 0.204 179 Q C 0.683 176.685 176.000 0.004 0.000 0.932 179 Q CA 0.669 56.473 55.803 0.002 0.000 0.916 179 Q CB 0.975 29.714 28.738 0.002 0.000 1.024 179 Q HN 0.141 nan 8.270 nan 0.000 0.504 180 G N 0.000 108.803 108.800 0.005 0.000 5.446 180 G HA2 0.000 3.951 3.960 -0.014 0.000 0.244 180 G HA3 0.000 3.951 3.960 -0.014 0.000 0.244 180 G CA 0.000 45.104 45.100 0.007 0.000 0.502 180 G HN 0.000 nan 8.290 nan 0.000 0.925