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 1h5q_1_E DATA FIRST_RESID 3 DATA SEQUENCE PGFTISFVNK TIIVTGGNRG IGLAFTRAVA AAGANVAVIY RSAADAVEVT DATA SEQUENCE EKVGKEFGVK TKAYQCDVSN TDIVTKTIQQ IDADLGPISG LIANAGVSVV DATA SEQUENCE KPATELTHED FAFVYDVNVF GVFNTCRAVA KLWLQKQQKG SIVVTSSMSS DATA SEQUENCE QIINQSSLNG SLTQVFYNSS KAACSNLVKG LAAEWASAGI RVNALSPGYV DATA SEQUENCE NTDQTAHMDK KIRDHQASNI PLNRFAQPEE MTGQAILLLS DHATYMTGGE DATA SEQUENCE YFIDGGQLIW 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.314 177.300 0.023 0.000 1.155 3 P CA 0.000 63.109 63.100 0.015 0.000 0.800 3 P CB 0.000 31.710 31.700 0.017 0.000 0.726 4 G N -0.695 108.127 108.800 0.037 0.000 2.352 4 G HA2 0.388 4.348 3.960 0.000 0.000 0.305 4 G HA3 0.388 4.348 3.960 0.000 0.000 0.305 4 G C -2.188 172.767 174.900 0.091 0.000 1.537 4 G CA -0.799 44.338 45.100 0.061 0.000 0.959 4 G HN 0.563 nan 8.290 nan 0.000 0.668 5 F N 1.809 121.730 119.950 -0.048 0.000 2.411 5 F HA 0.738 5.265 4.527 0.001 0.000 0.355 5 F C 0.145 175.903 175.800 -0.069 0.000 1.117 5 F CA -0.019 57.935 58.000 -0.077 0.000 1.139 5 F CB 1.594 40.521 39.000 -0.122 0.000 1.120 5 F HN 0.443 nan 8.300 nan 0.000 0.493 6 T N 7.642 121.881 114.554 -0.525 0.000 2.861 6 T HA 0.577 4.927 4.350 0.000 0.000 0.287 6 T C -0.663 173.740 174.700 -0.495 0.000 1.003 6 T CA -0.520 61.346 62.100 -0.389 0.000 0.977 6 T CB 1.421 70.171 68.868 -0.196 0.000 0.996 6 T HN 0.434 nan 8.240 nan 0.000 0.448 7 I N 2.336 122.668 120.570 -0.396 0.000 2.439 7 I HA 0.448 4.618 4.170 0.000 0.000 0.285 7 I C -0.147 175.677 176.117 -0.488 0.000 1.021 7 I CA -0.593 60.447 61.300 -0.433 0.000 1.091 7 I CB 1.813 39.571 38.000 -0.404 0.000 1.242 7 I HN 0.488 nan 8.210 nan 0.000 0.439 8 S N 5.322 120.743 115.700 -0.464 0.000 2.473 8 S HA 0.552 5.022 4.470 0.000 0.000 0.307 8 S C -0.254 174.121 174.600 -0.376 0.000 1.094 8 S CA -0.362 57.627 58.200 -0.351 0.000 1.070 8 S CB 0.678 63.774 63.200 -0.174 0.000 1.019 8 S HN 0.421 nan 8.310 nan 0.000 0.480 9 F N 3.316 123.248 119.950 -0.030 0.000 2.647 9 F HA 0.331 4.858 4.527 0.001 0.000 0.300 9 F C 0.519 176.309 175.800 -0.017 0.000 1.106 9 F CA -0.608 57.376 58.000 -0.026 0.000 1.313 9 F CB 0.034 39.020 39.000 -0.023 0.000 1.007 9 F HN 0.295 nan 8.300 nan 0.000 0.536 10 V N 2.451 122.431 119.914 0.109 0.000 2.644 10 V HA -0.091 4.029 4.120 0.000 0.000 0.305 10 V C 0.797 176.932 176.094 0.068 0.000 1.053 10 V CA 0.339 62.683 62.300 0.074 0.000 1.186 10 V CB -0.230 31.613 31.823 0.034 0.000 0.895 10 V HN 0.610 nan 8.190 nan 0.000 0.490 11 N N 2.143 120.880 118.700 0.061 0.000 2.782 11 N HA -0.175 4.565 4.740 0.000 0.000 0.251 11 N C -0.163 175.376 175.510 0.049 0.000 1.101 11 N CA 1.177 54.254 53.050 0.046 0.000 0.764 11 N CB -0.768 37.737 38.487 0.030 0.000 1.122 11 N HN 0.804 nan 8.380 nan 0.000 0.561 12 K N -0.092 120.350 120.400 0.071 0.000 2.328 12 K HA 0.551 4.871 4.320 0.000 0.000 0.246 12 K C -0.303 176.308 176.600 0.018 0.000 0.955 12 K CA -0.449 55.872 56.287 0.055 0.000 0.817 12 K CB 1.778 34.347 32.500 0.114 0.000 1.208 12 K HN -0.161 nan 8.250 nan 0.000 0.432 13 T N 2.443 116.993 114.554 -0.008 0.000 2.792 13 T HA 0.465 4.815 4.350 0.000 0.000 0.280 13 T C -0.587 174.072 174.700 -0.068 0.000 0.990 13 T CA -0.638 61.449 62.100 -0.022 0.000 0.960 13 T CB 0.538 69.409 68.868 0.005 0.000 0.939 13 T HN 0.243 nan 8.240 nan 0.000 0.439 14 I N 3.978 124.486 120.570 -0.104 0.000 2.433 14 I HA 0.476 4.646 4.170 0.000 0.000 0.292 14 I C -0.008 176.058 176.117 -0.085 0.000 1.001 14 I CA -0.986 60.231 61.300 -0.138 0.000 1.119 14 I CB 1.727 39.578 38.000 -0.247 0.000 1.289 14 I HN 0.583 nan 8.210 nan 0.000 0.438 15 I N 5.782 126.299 120.570 -0.090 0.000 2.385 15 I HA 0.399 4.570 4.170 0.000 0.000 0.294 15 I C -0.381 175.691 176.117 -0.075 0.000 0.988 15 I CA -0.753 60.496 61.300 -0.085 0.000 1.265 15 I CB 1.779 39.696 38.000 -0.138 0.000 1.388 15 I HN 0.140 nan 8.210 nan 0.000 0.480 16 V N 4.311 124.209 119.914 -0.028 0.000 2.409 16 V HA 0.252 4.372 4.120 0.000 0.000 0.290 16 V C 0.210 176.320 176.094 0.027 0.000 1.017 16 V CA -0.719 61.578 62.300 -0.005 0.000 0.841 16 V CB 1.668 33.522 31.823 0.051 0.000 1.003 16 V HN 0.859 nan 8.190 nan 0.000 0.426 17 T N 0.736 115.291 114.554 0.002 0.000 2.897 17 T HA 0.529 4.879 4.350 0.000 0.000 0.294 17 T C 1.105 175.844 174.700 0.066 0.000 1.004 17 T CA 0.442 62.553 62.100 0.020 0.000 1.106 17 T CB 1.320 70.172 68.868 -0.026 0.000 0.949 17 T HN 1.970 nan 8.240 nan 0.000 0.520 18 G N 1.695 110.549 108.800 0.091 0.000 2.249 18 G HA2 -0.146 3.814 3.960 0.000 0.000 0.273 18 G HA3 -0.146 3.814 3.960 0.000 0.000 0.273 18 G C 0.755 175.731 174.900 0.127 0.000 1.036 18 G CA 0.019 45.187 45.100 0.112 0.000 0.824 18 G HN 1.477 nan 8.290 nan 0.000 0.504 19 G N -0.006 108.873 108.800 0.132 0.000 3.233 19 G HA2 0.216 4.177 3.960 0.000 0.000 0.227 19 G HA3 0.216 4.177 3.960 0.000 0.000 0.227 19 G C 1.208 176.169 174.900 0.102 0.000 1.175 19 G CA 0.784 45.961 45.100 0.128 0.000 0.781 19 G HN 0.747 nan 8.290 nan 0.000 0.542 20 N N 0.590 119.344 118.700 0.091 0.000 2.325 20 N HA 0.050 4.790 4.740 0.000 0.000 0.182 20 N C 0.816 176.347 175.510 0.035 0.000 1.088 20 N CA -0.157 52.919 53.050 0.043 0.000 0.879 20 N CB 0.468 38.950 38.487 -0.008 0.000 0.983 20 N HN 0.575 nan 8.380 nan 0.000 0.471 21 R N -2.241 118.291 120.500 0.052 0.000 2.747 21 R HA 0.510 4.850 4.340 0.000 0.000 0.272 21 R C 0.248 176.575 176.300 0.045 0.000 1.032 21 R CA -0.273 55.854 56.100 0.044 0.000 0.896 21 R CB 0.208 30.534 30.300 0.043 0.000 1.253 21 R HN -0.074 nan 8.270 nan 0.000 0.461 22 G N 0.897 109.719 108.800 0.035 0.000 2.574 22 G HA2 -0.340 3.620 3.960 0.000 0.000 0.282 22 G HA3 -0.340 3.620 3.960 0.000 0.000 0.282 22 G C 0.806 175.695 174.900 -0.019 0.000 1.257 22 G CA 0.441 45.556 45.100 0.025 0.000 0.956 22 G HN 0.656 nan 8.290 nan 0.000 0.560 23 I N 1.676 122.222 120.570 -0.040 0.000 2.286 23 I HA -0.088 4.082 4.170 0.000 0.000 0.248 23 I C 3.069 179.055 176.117 -0.217 0.000 1.115 23 I CA 1.752 62.943 61.300 -0.183 0.000 1.392 23 I CB -0.838 37.070 38.000 -0.153 0.000 1.065 23 I HN 0.651 nan 8.210 nan 0.000 0.418 24 G N 1.357 110.178 108.800 0.035 0.000 2.440 24 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 24 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 24 G C 1.658 176.630 174.900 0.120 0.000 1.154 24 G CA 0.627 45.840 45.100 0.188 0.000 0.767 24 G HN 0.280 nan 8.290 nan 0.000 0.552 25 L N 1.302 122.553 121.223 0.047 0.000 2.083 25 L HA 0.191 4.531 4.340 0.000 0.000 0.209 25 L C 3.006 179.883 176.870 0.012 0.000 1.083 25 L CA 1.965 56.831 54.840 0.043 0.000 0.752 25 L CB -0.635 41.444 42.059 0.035 0.000 0.899 25 L HN 0.228 nan 8.230 nan 0.000 0.433 26 A N -0.915 121.858 122.820 -0.079 0.000 1.933 26 A HA -0.193 4.128 4.320 0.000 0.000 0.218 26 A C 2.190 179.726 177.584 -0.081 0.000 1.175 26 A CA 1.845 53.806 52.037 -0.126 0.000 0.628 26 A CB -1.071 17.779 19.000 -0.250 0.000 0.814 26 A HN 0.495 nan 8.150 nan 0.000 0.444 27 F N 0.227 120.183 119.950 0.011 0.000 2.102 27 F HA -0.174 4.353 4.527 0.000 0.000 0.298 27 F C 2.852 178.636 175.800 -0.026 0.000 1.105 27 F CA 1.450 59.447 58.000 -0.004 0.000 1.239 27 F CB -0.670 38.328 39.000 -0.003 0.000 0.991 27 F HN 0.138 nan 8.300 nan 0.000 0.474 28 T N 0.011 114.671 114.554 0.176 0.000 2.665 28 T HA -0.224 4.126 4.350 0.000 0.000 0.268 28 T C 1.922 176.620 174.700 -0.004 0.000 1.035 28 T CA 1.556 63.703 62.100 0.079 0.000 1.151 28 T CB -0.322 68.596 68.868 0.084 0.000 0.862 28 T HN 0.205 nan 8.240 nan 0.000 0.438 29 R N 0.778 121.268 120.500 -0.016 0.000 2.092 29 R HA 0.090 4.430 4.340 0.000 0.000 0.231 29 R C 2.792 178.897 176.300 -0.326 0.000 1.119 29 R CA 1.151 57.160 56.100 -0.151 0.000 0.970 29 R CB -0.399 29.918 30.300 0.028 0.000 0.864 29 R HN 0.355 nan 8.270 nan 0.000 0.440 30 A N 1.055 123.809 122.820 -0.110 0.000 1.873 30 A HA -0.125 4.195 4.320 0.000 0.000 0.215 30 A C 2.375 179.932 177.584 -0.045 0.000 1.186 30 A CA 1.684 53.683 52.037 -0.063 0.000 0.616 30 A CB -0.694 18.345 19.000 0.064 0.000 0.823 30 A HN 0.239 nan 8.150 nan 0.000 0.442 31 V N -2.384 117.534 119.914 0.006 0.000 2.515 31 V HA -0.010 4.111 4.120 0.000 0.000 0.250 31 V C 2.494 178.586 176.094 -0.002 0.000 1.058 31 V CA 1.728 64.063 62.300 0.058 0.000 1.064 31 V CB -1.442 30.347 31.823 -0.057 0.000 0.675 31 V HN 0.493 nan 8.190 nan 0.000 0.461 32 A N 0.952 123.677 122.820 -0.158 0.000 1.898 32 A HA 0.098 4.418 4.320 0.000 0.000 0.216 32 A C 2.497 179.889 177.584 -0.320 0.000 1.181 32 A CA 2.222 54.133 52.037 -0.210 0.000 0.620 32 A CB -1.111 17.730 19.000 -0.264 0.000 0.819 32 A HN 0.970 nan 8.150 nan 0.000 0.442 33 A N -0.358 122.068 122.820 -0.657 0.000 2.019 33 A HA 0.213 4.533 4.320 0.000 0.000 0.219 33 A C 2.227 179.777 177.584 -0.056 0.000 1.164 33 A CA 1.759 53.560 52.037 -0.393 0.000 0.644 33 A CB -0.691 18.088 19.000 -0.368 0.000 0.805 33 A HN 1.081 nan 8.150 nan 0.000 0.449 34 A N -2.078 120.733 122.820 -0.015 0.000 2.238 34 A HA 0.423 4.743 4.320 0.000 0.000 0.208 34 A C 1.685 179.315 177.584 0.076 0.000 1.177 34 A CA 1.206 53.268 52.037 0.040 0.000 0.804 34 A CB -0.704 18.356 19.000 0.100 0.000 0.823 34 A HN 1.793 nan 8.150 nan 0.000 0.482 35 G N -2.333 106.523 108.800 0.093 0.000 2.184 35 G HA2 0.150 4.110 3.960 0.000 0.000 0.206 35 G HA3 0.150 4.110 3.960 0.000 0.000 0.206 35 G C 0.381 175.362 174.900 0.135 0.000 0.995 35 G CA 0.060 45.224 45.100 0.106 0.000 0.651 35 G HN 1.488 nan 8.290 nan 0.000 0.511 36 A N 0.296 123.211 122.820 0.159 0.000 2.388 36 A HA 0.620 4.940 4.320 0.000 0.000 0.257 36 A C 0.459 178.073 177.584 0.050 0.000 1.095 36 A CA -0.225 51.871 52.037 0.097 0.000 0.791 36 A CB 0.281 19.272 19.000 -0.014 0.000 1.029 36 A HN 0.328 nan 8.150 nan 0.000 0.489 37 N N 0.377 119.102 118.700 0.042 0.000 2.530 37 N HA 0.411 5.151 4.740 0.000 0.000 0.273 37 N C -0.801 174.724 175.510 0.025 0.000 1.173 37 N CA 0.014 53.091 53.050 0.044 0.000 0.967 37 N CB 1.448 39.963 38.487 0.046 0.000 1.109 37 N HN 0.321 nan 8.380 nan 0.000 0.453 38 V N 0.495 120.436 119.914 0.045 0.000 2.588 38 V HA 0.598 4.719 4.120 0.000 0.000 0.304 38 V C -0.170 175.979 176.094 0.091 0.000 1.042 38 V CA -1.144 61.181 62.300 0.042 0.000 0.877 38 V CB 1.568 33.414 31.823 0.038 0.000 0.996 38 V HN 0.742 nan 8.190 nan 0.000 0.425 39 A N 4.349 127.223 122.820 0.090 0.000 2.249 39 A HA 0.776 5.096 4.320 0.000 0.000 0.314 39 A C -0.562 177.120 177.584 0.162 0.000 1.290 39 A CA -0.455 51.693 52.037 0.186 0.000 0.893 39 A CB 0.931 19.960 19.000 0.047 0.000 1.165 39 A HN 0.715 nan 8.150 nan 0.000 0.530 40 V N 5.042 125.106 119.914 0.251 0.000 2.347 40 V HA 0.288 4.409 4.120 0.000 0.000 0.280 40 V C -0.002 176.274 176.094 0.304 0.000 1.021 40 V CA -0.125 62.303 62.300 0.212 0.000 0.847 40 V CB 1.011 32.936 31.823 0.170 0.000 0.990 40 V HN 0.778 nan 8.190 nan 0.000 0.444 41 I N 6.561 127.253 120.570 0.204 0.000 2.353 41 I HA 0.501 4.672 4.170 0.000 0.000 0.293 41 I C -0.388 175.855 176.117 0.210 0.000 0.992 41 I CA -0.378 61.023 61.300 0.168 0.000 1.268 41 I CB 1.066 39.082 38.000 0.027 0.000 1.387 41 I HN 0.761 nan 8.210 nan 0.000 0.478 42 Y N 4.333 124.670 120.300 0.062 0.000 2.669 42 Y HA 0.600 5.150 4.550 0.000 0.000 0.335 42 Y C 0.348 176.271 175.900 0.038 0.000 1.116 42 Y CA -1.133 56.994 58.100 0.046 0.000 1.081 42 Y CB 1.174 39.661 38.460 0.046 0.000 1.297 42 Y HN 0.386 nan 8.280 nan 0.000 0.484 43 R N 0.107 120.664 120.500 0.095 0.000 2.102 43 R HA 0.162 4.502 4.340 0.000 0.000 0.208 43 R C 0.272 176.608 176.300 0.060 0.000 1.131 43 R CA 1.347 57.440 56.100 -0.011 0.000 1.054 43 R CB 0.161 30.482 30.300 0.035 0.000 0.954 43 R HN 0.939 nan 8.270 nan 0.000 0.465 44 S N -1.650 114.199 115.700 0.249 0.000 2.631 44 S HA 0.320 4.791 4.470 0.000 0.000 0.248 44 S C -0.157 174.576 174.600 0.221 0.000 0.949 44 S CA -0.163 58.175 58.200 0.229 0.000 1.470 44 S CB 0.418 63.693 63.200 0.125 0.000 1.248 44 S HN 0.339 nan 8.310 nan 0.000 0.662 45 A N 1.766 124.721 122.820 0.224 0.000 2.567 45 A HA 0.697 5.017 4.320 0.000 0.000 0.240 45 A C 1.574 179.168 177.584 0.016 0.000 1.053 45 A CA 0.370 52.454 52.037 0.079 0.000 0.755 45 A CB -0.175 18.837 19.000 0.020 0.000 0.978 45 A HN 1.173 nan 8.150 nan 0.000 0.507 46 A N 2.085 124.912 122.820 0.012 0.000 2.015 46 A HA -0.069 4.251 4.320 0.000 0.000 0.219 46 A C 1.331 178.884 177.584 -0.052 0.000 1.163 46 A CA 1.730 53.767 52.037 -0.001 0.000 0.646 46 A CB -0.259 18.747 19.000 0.010 0.000 0.806 46 A HN 0.889 nan 8.150 nan 0.000 0.448 47 D N -1.211 119.143 120.400 -0.077 0.000 2.402 47 D HA 0.400 5.040 4.640 0.000 0.000 0.216 47 D C 1.275 177.474 176.300 -0.168 0.000 1.128 47 D CA 0.590 54.533 54.000 -0.095 0.000 0.833 47 D CB -0.284 40.484 40.800 -0.054 0.000 0.971 47 D HN 0.236 nan 8.370 nan 0.000 0.503 48 A N 0.660 123.292 122.820 -0.313 0.000 1.940 48 A HA -0.122 4.198 4.320 0.000 0.000 0.219 48 A C 2.245 179.594 177.584 -0.392 0.000 1.176 48 A CA 1.561 53.311 52.037 -0.478 0.000 0.631 48 A CB -0.734 17.591 19.000 -1.126 0.000 0.814 48 A HN 0.186 nan 8.150 nan 0.000 0.446 49 V N 0.002 119.705 119.914 -0.353 0.000 2.307 49 V HA -0.271 3.849 4.120 0.000 0.000 0.245 49 V C 2.386 178.414 176.094 -0.109 0.000 1.045 49 V CA 2.305 64.492 62.300 -0.188 0.000 1.024 49 V CB -0.944 30.810 31.823 -0.116 0.000 0.651 49 V HN 0.668 nan 8.190 nan 0.000 0.449 50 E N 0.052 120.195 120.200 -0.095 0.000 2.058 50 E HA -0.189 4.161 4.350 0.000 0.000 0.194 50 E C 2.238 178.812 176.600 -0.044 0.000 0.997 50 E CA 1.581 57.947 56.400 -0.056 0.000 0.801 50 E CB -0.339 29.332 29.700 -0.047 0.000 0.746 50 E HN 0.425 nan 8.360 nan 0.000 0.450 51 V N 1.176 121.057 119.914 -0.056 0.000 2.343 51 V HA -0.269 3.852 4.120 0.000 0.000 0.247 51 V C 2.295 178.385 176.094 -0.006 0.000 1.051 51 V CA 2.214 64.498 62.300 -0.027 0.000 1.036 51 V CB -0.702 31.100 31.823 -0.034 0.000 0.654 51 V HN 0.355 nan 8.190 nan 0.000 0.451 52 T N -0.451 114.089 114.554 -0.025 0.000 2.777 52 T HA -0.180 4.170 4.350 0.000 0.000 0.266 52 T C 1.792 176.505 174.700 0.021 0.000 1.040 52 T CA 1.606 63.711 62.100 0.008 0.000 1.141 52 T CB -0.230 68.635 68.868 -0.004 0.000 0.868 52 T HN 0.612 nan 8.240 nan 0.000 0.444 53 E N 1.100 121.299 120.200 -0.002 0.000 2.077 53 E HA -0.137 4.213 4.350 0.000 0.000 0.193 53 E C 2.321 178.932 176.600 0.019 0.000 0.989 53 E CA 0.984 57.386 56.400 0.005 0.000 0.800 53 E CB -0.112 29.581 29.700 -0.012 0.000 0.746 53 E HN 0.447 nan 8.360 nan 0.000 0.452 54 K N 0.546 120.954 120.400 0.014 0.000 2.097 54 K HA -0.117 4.203 4.320 0.000 0.000 0.206 54 K C 2.201 178.826 176.600 0.042 0.000 1.049 54 K CA 1.025 57.320 56.287 0.014 0.000 0.933 54 K CB -0.076 32.427 32.500 0.005 0.000 0.717 54 K HN -0.021 nan 8.250 nan 0.000 0.442 55 V N 0.858 120.826 119.914 0.090 0.000 2.343 55 V HA -0.211 3.909 4.120 0.000 0.000 0.247 55 V C 2.380 178.609 176.094 0.226 0.000 1.051 55 V CA 2.237 64.657 62.300 0.201 0.000 1.036 55 V CB -0.991 30.951 31.823 0.199 0.000 0.654 55 V HN 0.508 nan 8.190 nan 0.000 0.451 56 G N -0.307 108.575 108.800 0.136 0.000 2.440 56 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 56 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 56 G C 1.672 176.625 174.900 0.089 0.000 1.154 56 G CA 0.934 46.106 45.100 0.119 0.000 0.767 56 G HN 0.479 nan 8.290 nan 0.000 0.552 57 K N 0.133 120.559 120.400 0.043 0.000 2.026 57 K HA -0.061 4.259 4.320 0.000 0.000 0.208 57 K C 2.381 178.956 176.600 -0.042 0.000 1.048 57 K CA 1.244 57.534 56.287 0.004 0.000 0.929 57 K CB -0.181 32.312 32.500 -0.012 0.000 0.713 57 K HN 0.464 nan 8.250 nan 0.000 0.439 58 E N 0.237 120.379 120.200 -0.097 0.000 2.058 58 E HA -0.179 4.171 4.350 0.000 0.000 0.194 58 E C 1.202 177.535 176.600 -0.446 0.000 0.997 58 E CA 1.314 57.523 56.400 -0.319 0.000 0.801 58 E CB 0.019 29.430 29.700 -0.481 0.000 0.746 58 E HN 0.272 nan 8.360 nan 0.000 0.450 59 F N -0.628 119.337 119.950 0.025 0.000 2.727 59 F HA 0.313 4.841 4.527 0.000 0.000 0.302 59 F C 1.243 177.061 175.800 0.029 0.000 1.097 59 F CA 0.303 58.322 58.000 0.031 0.000 1.330 59 F CB 1.100 40.124 39.000 0.041 0.000 1.084 59 F HN 0.159 nan 8.300 nan 0.000 0.578 60 G N 1.845 110.722 108.800 0.128 0.000 2.295 60 G HA2 -0.156 3.804 3.960 0.000 0.000 0.287 60 G HA3 -0.156 3.804 3.960 0.000 0.000 0.287 60 G C -0.182 174.782 174.900 0.106 0.000 1.055 60 G CA 0.313 45.467 45.100 0.091 0.000 0.922 60 G HN 0.510 nan 8.290 nan 0.000 0.503 61 V N -4.476 115.512 119.914 0.124 0.000 3.074 61 V HA 0.876 4.996 4.120 0.000 0.000 0.314 61 V C 0.187 176.331 176.094 0.084 0.000 1.117 61 V CA -2.038 60.324 62.300 0.103 0.000 1.014 61 V CB 1.697 33.589 31.823 0.116 0.000 1.057 61 V HN 0.268 nan 8.190 nan 0.000 0.438 62 K N 1.949 122.391 120.400 0.069 0.000 2.276 62 K HA 0.621 4.941 4.320 0.000 0.000 0.283 62 K C -0.015 176.626 176.600 0.069 0.000 1.044 62 K CA 0.177 56.500 56.287 0.061 0.000 0.944 62 K CB 1.153 33.685 32.500 0.054 0.000 1.012 62 K HN 1.091 nan 8.250 nan 0.000 0.472 63 T N -0.165 114.428 114.554 0.065 0.000 2.903 63 T HA 0.572 4.922 4.350 0.000 0.000 0.299 63 T C -1.084 173.648 174.700 0.054 0.000 1.093 63 T CA -1.083 61.061 62.100 0.073 0.000 1.002 63 T CB 1.889 70.801 68.868 0.073 0.000 1.127 63 T HN 0.538 nan 8.240 nan 0.000 0.488 64 K N 0.425 120.869 120.400 0.073 0.000 2.542 64 K HA 0.690 5.011 4.320 0.000 0.000 0.259 64 K C -1.555 175.019 176.600 -0.044 0.000 0.932 64 K CA -0.821 55.442 56.287 -0.040 0.000 0.820 64 K CB 2.223 34.664 32.500 -0.099 0.000 1.345 64 K HN 1.028 nan 8.250 nan 0.000 0.432 65 A N 2.802 125.525 122.820 -0.162 0.000 2.312 65 A HA 0.658 4.978 4.320 0.000 0.000 0.326 65 A C -1.689 175.800 177.584 -0.158 0.000 1.172 65 A CA -0.394 51.656 52.037 0.022 0.000 0.821 65 A CB 0.315 19.349 19.000 0.057 0.000 1.166 65 A HN 0.584 nan 8.150 nan 0.000 0.493 66 Y N 0.522 120.957 120.300 0.226 0.000 2.329 66 Y HA 0.374 4.924 4.550 0.000 0.000 0.328 66 Y C 0.273 176.020 175.900 -0.255 0.000 0.992 66 Y CA -0.439 57.684 58.100 0.038 0.000 1.151 66 Y CB 1.839 40.289 38.460 -0.017 0.000 1.150 66 Y HN 0.776 nan 8.280 nan 0.000 0.450 67 Q N 3.192 122.783 119.800 -0.347 0.000 2.281 67 Q HA 0.438 4.779 4.340 0.000 0.000 0.267 67 Q C -1.120 174.678 176.000 -0.336 0.000 1.053 67 Q CA 0.051 55.373 55.803 -0.802 0.000 0.905 67 Q CB 0.476 28.906 28.738 -0.512 0.000 1.195 67 Q HN 0.813 nan 8.270 nan 0.000 0.398 68 C N 5.302 124.413 119.300 -0.315 0.000 2.887 68 C HA 0.208 4.668 4.460 0.000 0.000 0.379 68 C C -1.070 173.847 174.990 -0.121 0.000 1.064 68 C CA -0.955 57.971 59.018 -0.152 0.000 1.282 68 C CB 0.867 28.545 27.740 -0.103 0.000 1.749 68 C HN 0.921 nan 8.230 nan 0.000 0.489 69 D N 3.502 123.851 120.400 -0.086 0.000 2.349 69 D HA 0.074 4.715 4.640 0.000 0.000 0.266 69 D C 1.510 177.789 176.300 -0.035 0.000 1.293 69 D CA 0.366 54.334 54.000 -0.052 0.000 0.926 69 D CB 1.381 42.164 40.800 -0.028 0.000 1.090 69 D HN 0.741 nan 8.370 nan 0.000 0.502 70 V N 2.239 122.128 119.914 -0.042 0.000 3.026 70 V HA -0.159 3.962 4.120 0.000 0.000 0.265 70 V C 1.707 177.806 176.094 0.009 0.000 1.121 70 V CA 1.715 63.986 62.300 -0.049 0.000 1.142 70 V CB -0.960 30.820 31.823 -0.071 0.000 0.730 70 V HN 0.521 nan 8.190 nan 0.000 0.503 71 S N -0.361 115.380 115.700 0.068 0.000 2.562 71 S HA 0.062 4.533 4.470 0.000 0.000 0.221 71 S C 0.921 175.685 174.600 0.274 0.000 0.975 71 S CA 0.195 58.528 58.200 0.222 0.000 0.918 71 S CB -0.692 62.584 63.200 0.126 0.000 0.772 71 S HN 0.698 nan 8.310 nan 0.000 0.531 72 N N 1.372 120.163 118.700 0.151 0.000 2.437 72 N HA 0.230 4.970 4.740 0.000 0.000 0.259 72 N C 0.455 176.045 175.510 0.134 0.000 0.983 72 N CA 0.067 53.194 53.050 0.128 0.000 0.937 72 N CB 1.597 40.114 38.487 0.050 0.000 1.122 72 N HN 0.079 nan 8.380 nan 0.000 0.499 73 T N 2.408 117.083 114.554 0.201 0.000 2.607 73 T HA -0.146 4.204 4.350 0.000 0.000 0.267 73 T C 0.698 175.426 174.700 0.048 0.000 1.049 73 T CA 1.423 63.618 62.100 0.158 0.000 1.162 73 T CB -0.072 68.918 68.868 0.203 0.000 0.863 73 T HN 0.541 nan 8.240 nan 0.000 0.424 74 D N 0.634 121.057 120.400 0.038 0.000 2.178 74 D HA 0.042 4.683 4.640 0.000 0.000 0.202 74 D C 2.079 178.370 176.300 -0.014 0.000 0.974 74 D CA 0.557 54.560 54.000 0.006 0.000 0.841 74 D CB -0.367 40.438 40.800 0.008 0.000 0.953 74 D HN 0.375 nan 8.370 nan 0.000 0.478 75 I N 0.252 120.816 120.570 -0.010 0.000 2.286 75 I HA -0.207 3.963 4.170 0.000 0.000 0.248 75 I C 2.324 178.409 176.117 -0.053 0.000 1.115 75 I CA 0.532 61.816 61.300 -0.026 0.000 1.392 75 I CB -0.058 37.929 38.000 -0.022 0.000 1.065 75 I HN -0.108 nan 8.210 nan 0.000 0.418 76 V N 0.410 120.287 119.914 -0.061 0.000 2.358 76 V HA -0.265 3.856 4.120 0.000 0.000 0.246 76 V C 2.505 178.519 176.094 -0.132 0.000 1.047 76 V CA 2.387 64.622 62.300 -0.109 0.000 1.035 76 V CB -0.790 30.957 31.823 -0.127 0.000 0.658 76 V HN 0.451 nan 8.190 nan 0.000 0.452 77 T N -0.269 114.221 114.554 -0.107 0.000 2.720 77 T HA -0.225 4.126 4.350 0.000 0.000 0.268 77 T C 1.916 176.551 174.700 -0.109 0.000 1.037 77 T CA 1.617 63.648 62.100 -0.116 0.000 1.144 77 T CB -0.213 68.607 68.868 -0.080 0.000 0.864 77 T HN 0.479 nan 8.240 nan 0.000 0.444 78 K N 0.377 120.729 120.400 -0.079 0.000 2.097 78 K HA -0.026 4.294 4.320 0.000 0.000 0.205 78 K C 2.566 179.117 176.600 -0.082 0.000 1.050 78 K CA 1.266 57.514 56.287 -0.065 0.000 0.938 78 K CB -0.227 32.251 32.500 -0.036 0.000 0.718 78 K HN 0.225 nan 8.250 nan 0.000 0.442 79 T N 1.727 116.218 114.554 -0.105 0.000 2.777 79 T HA -0.061 4.290 4.350 0.000 0.000 0.266 79 T C 1.777 176.318 174.700 -0.264 0.000 1.040 79 T CA 0.827 62.835 62.100 -0.154 0.000 1.141 79 T CB -0.037 68.742 68.868 -0.150 0.000 0.868 79 T HN 0.026 nan 8.240 nan 0.000 0.444 80 I N 1.842 122.265 120.570 -0.244 0.000 2.286 80 I HA -0.132 4.038 4.170 0.000 0.000 0.248 80 I C 2.471 178.451 176.117 -0.228 0.000 1.115 80 I CA 1.302 62.436 61.300 -0.277 0.000 1.392 80 I CB -1.368 36.461 38.000 -0.285 0.000 1.065 80 I HN 0.388 nan 8.210 nan 0.000 0.418 81 Q N -0.127 119.572 119.800 -0.169 0.000 2.084 81 Q HA -0.270 4.070 4.340 0.000 0.000 0.202 81 Q C 2.235 178.178 176.000 -0.095 0.000 0.978 81 Q CA 1.533 57.264 55.803 -0.119 0.000 0.844 81 Q CB -0.189 28.498 28.738 -0.086 0.000 0.898 81 Q HN 0.407 nan 8.270 nan 0.000 0.426 82 Q N 0.951 120.695 119.800 -0.094 0.000 2.119 82 Q HA -0.078 4.262 4.340 0.000 0.000 0.201 82 Q C 1.755 177.722 176.000 -0.054 0.000 0.972 82 Q CA 1.270 57.058 55.803 -0.025 0.000 0.847 82 Q CB -0.086 28.689 28.738 0.062 0.000 0.903 82 Q HN 0.401 nan 8.270 nan 0.000 0.433 83 I N 0.360 120.771 120.570 -0.264 0.000 2.226 83 I HA -0.244 3.926 4.170 0.000 0.000 0.245 83 I C 1.860 177.908 176.117 -0.115 0.000 1.100 83 I CA 1.527 62.650 61.300 -0.295 0.000 1.374 83 I CB -0.297 37.405 38.000 -0.497 0.000 1.057 83 I HN 0.277 nan 8.210 nan 0.000 0.413 84 D N 0.935 121.264 120.400 -0.118 0.000 2.144 84 D HA -0.162 4.478 4.640 0.000 0.000 0.199 84 D C 2.151 178.436 176.300 -0.026 0.000 0.984 84 D CA 1.484 55.444 54.000 -0.065 0.000 0.834 84 D CB 0.102 40.855 40.800 -0.079 0.000 0.955 84 D HN 0.296 nan 8.370 nan 0.000 0.465 85 A N 0.236 123.044 122.820 -0.020 0.000 1.898 85 A HA -0.135 4.185 4.320 0.000 0.000 0.216 85 A C 1.872 179.472 177.584 0.027 0.000 1.181 85 A CA 1.773 53.813 52.037 0.005 0.000 0.620 85 A CB -0.391 18.615 19.000 0.009 0.000 0.819 85 A HN 0.195 nan 8.150 nan 0.000 0.442 86 D N -0.697 119.735 120.400 0.052 0.000 2.183 86 D HA 0.065 4.705 4.640 0.000 0.000 0.205 86 D C 1.305 177.645 176.300 0.067 0.000 0.962 86 D CA 1.018 55.067 54.000 0.081 0.000 0.849 86 D CB 0.047 40.947 40.800 0.166 0.000 0.978 86 D HN 0.431 nan 8.370 nan 0.000 0.488 87 L N -0.352 120.903 121.223 0.054 0.000 3.259 87 L HA 0.327 4.667 4.340 0.000 0.000 0.292 87 L C 1.119 178.003 176.870 0.024 0.000 1.219 87 L CA -0.394 54.473 54.840 0.045 0.000 1.035 87 L CB 1.280 43.375 42.059 0.061 0.000 1.424 87 L HN -0.146 nan 8.230 nan 0.000 0.603 88 G N 1.407 110.215 108.800 0.014 0.000 2.636 88 G HA2 0.336 4.296 3.960 0.000 0.000 0.246 88 G HA3 0.336 4.296 3.960 0.000 0.000 0.246 88 G C -2.169 172.744 174.900 0.022 0.000 1.216 88 G CA -0.458 44.652 45.100 0.016 0.000 0.854 88 G HN -0.093 nan 8.290 nan 0.000 0.572 89 P HA 0.227 nan 4.420 nan 0.000 0.271 89 P C -0.292 177.053 177.300 0.075 0.000 1.218 89 P CA -0.199 62.932 63.100 0.052 0.000 0.780 89 P CB 1.129 32.852 31.700 0.039 0.000 0.901 90 I N 1.456 122.115 120.570 0.148 0.000 2.416 90 I HA 0.010 4.180 4.170 0.000 0.000 0.288 90 I C 1.362 177.666 176.117 0.312 0.000 1.051 90 I CA 0.251 61.665 61.300 0.190 0.000 1.375 90 I CB 0.576 38.659 38.000 0.138 0.000 1.407 90 I HN 0.308 nan 8.210 nan 0.000 0.516 91 S N 3.402 119.191 115.700 0.147 0.000 2.497 91 S HA 0.303 4.773 4.470 0.000 0.000 0.221 91 S C 0.601 175.234 174.600 0.055 0.000 1.037 91 S CA 0.095 58.310 58.200 0.025 0.000 0.920 91 S CB 0.715 63.892 63.200 -0.038 0.000 0.800 91 S HN 0.871 nan 8.310 nan 0.000 0.505 92 G N 0.780 109.664 108.800 0.140 0.000 2.646 92 G HA2 0.592 4.553 3.960 0.000 0.000 0.291 92 G HA3 0.592 4.553 3.960 0.000 0.000 0.291 92 G C -2.364 172.575 174.900 0.065 0.000 1.445 92 G CA -0.605 44.568 45.100 0.120 0.000 0.814 92 G HN 0.159 nan 8.290 nan 0.000 0.495 93 L N 0.385 121.630 121.223 0.036 0.000 2.436 93 L HA 0.770 5.110 4.340 0.000 0.000 0.268 93 L C -1.195 175.610 176.870 -0.109 0.000 0.974 93 L CA -0.786 54.011 54.840 -0.073 0.000 0.826 93 L CB 1.787 43.771 42.059 -0.125 0.000 1.291 93 L HN 0.478 nan 8.230 nan 0.000 0.406 94 I N 5.382 125.860 120.570 -0.154 0.000 2.371 94 I HA 0.480 4.650 4.170 0.000 0.000 0.282 94 I C 0.214 176.241 176.117 -0.149 0.000 1.031 94 I CA -0.625 60.545 61.300 -0.216 0.000 1.180 94 I CB 1.693 39.480 38.000 -0.355 0.000 1.336 94 I HN 0.834 nan 8.210 nan 0.000 0.467 95 A N 5.673 128.418 122.820 -0.126 0.000 2.666 95 A HA 0.160 4.480 4.320 0.000 0.000 0.312 95 A C 0.906 178.453 177.584 -0.062 0.000 1.471 95 A CA -0.230 51.751 52.037 -0.093 0.000 1.134 95 A CB -0.332 18.612 19.000 -0.094 0.000 1.129 95 A HN 0.836 nan 8.150 nan 0.000 0.539 96 N N 2.416 121.103 118.700 -0.021 0.000 2.348 96 N HA 0.049 4.790 4.740 0.000 0.000 0.183 96 N C 0.747 176.295 175.510 0.063 0.000 1.094 96 N CA 0.633 53.713 53.050 0.051 0.000 0.885 96 N CB 0.200 38.775 38.487 0.146 0.000 1.065 96 N HN 0.593 nan 8.380 nan 0.000 0.472 97 A N 0.617 123.459 122.820 0.036 0.000 2.565 97 A HA 0.472 4.792 4.320 0.000 0.000 0.237 97 A C 0.544 178.142 177.584 0.023 0.000 1.053 97 A CA 0.805 52.863 52.037 0.035 0.000 0.755 97 A CB -0.250 18.756 19.000 0.010 0.000 0.980 97 A HN 0.434 nan 8.150 nan 0.000 0.506 98 G N -0.337 108.490 108.800 0.044 0.000 2.601 98 G HA2 0.700 4.661 3.960 0.000 0.000 0.291 98 G HA3 0.700 4.661 3.960 0.000 0.000 0.291 98 G C -0.864 174.090 174.900 0.090 0.000 1.456 98 G CA 0.174 45.306 45.100 0.054 0.000 0.804 98 G HN 2.104 nan 8.290 nan 0.000 0.499 99 V N -2.630 117.355 119.914 0.118 0.000 3.182 99 V HA 0.987 5.107 4.120 0.000 0.000 0.308 99 V C -0.363 175.908 176.094 0.296 0.000 1.240 99 V CA -0.464 61.936 62.300 0.168 0.000 1.063 99 V CB 1.331 33.196 31.823 0.070 0.000 1.076 99 V HN 1.538 nan 8.190 nan 0.000 0.446 100 S N -0.445 115.426 115.700 0.284 0.000 2.618 100 S HA 0.887 5.358 4.470 0.000 0.000 0.277 100 S C -1.693 173.067 174.600 0.266 0.000 1.138 100 S CA -0.356 58.003 58.200 0.266 0.000 0.844 100 S CB 2.058 65.214 63.200 -0.074 0.000 1.127 100 S HN 1.368 nan 8.310 nan 0.000 0.474 101 V N 2.546 122.596 119.914 0.228 0.000 2.525 101 V HA 0.501 4.621 4.120 0.000 0.000 0.299 101 V C -0.899 175.239 176.094 0.074 0.000 1.034 101 V CA -0.613 61.768 62.300 0.135 0.000 0.863 101 V CB 1.725 33.651 31.823 0.172 0.000 0.999 101 V HN 0.701 nan 8.190 nan 0.000 0.423 102 V N 5.928 125.858 119.914 0.026 0.000 2.311 102 V HA 0.587 4.708 4.120 0.000 0.000 0.275 102 V C -0.039 176.050 176.094 -0.009 0.000 1.022 102 V CA -0.422 61.882 62.300 0.007 0.000 0.830 102 V CB 0.859 32.685 31.823 0.005 0.000 1.012 102 V HN 0.886 nan 8.190 nan 0.000 0.452 103 K N 4.622 125.006 120.400 -0.026 0.000 2.568 103 K HA 0.468 4.788 4.320 0.000 0.000 0.273 103 K C -3.051 173.519 176.600 -0.050 0.000 0.951 103 K CA -1.949 54.317 56.287 -0.035 0.000 0.854 103 K CB 2.761 35.236 32.500 -0.042 0.000 1.424 103 K HN 0.213 nan 8.250 nan 0.000 0.427 104 P HA -0.078 nan 4.420 nan 0.000 0.265 104 P C 0.085 177.345 177.300 -0.068 0.000 1.187 104 P CA 0.317 63.394 63.100 -0.039 0.000 0.766 104 P CB 0.661 32.345 31.700 -0.025 0.000 0.820 105 A N 3.414 126.189 122.820 -0.075 0.000 1.917 105 A HA -0.230 4.091 4.320 0.000 0.000 0.219 105 A C 2.022 179.556 177.584 -0.084 0.000 1.182 105 A CA 2.621 54.590 52.037 -0.113 0.000 0.633 105 A CB -2.037 16.919 19.000 -0.072 0.000 0.819 105 A HN 0.630 nan 8.150 nan 0.000 0.448 106 T N -2.330 112.198 114.554 -0.044 0.000 2.897 106 T HA -0.109 4.241 4.350 0.000 0.000 0.271 106 T C 1.162 175.850 174.700 -0.019 0.000 1.084 106 T CA 1.534 63.620 62.100 -0.024 0.000 1.123 106 T CB -0.211 68.649 68.868 -0.014 0.000 0.865 106 T HN 0.485 nan 8.240 nan 0.000 0.496 107 E N 0.645 120.827 120.200 -0.029 0.000 2.474 107 E HA 0.330 4.681 4.350 0.000 0.000 0.195 107 E C 0.583 177.180 176.600 -0.006 0.000 1.039 107 E CA -0.165 56.227 56.400 -0.014 0.000 0.881 107 E CB -0.053 29.638 29.700 -0.014 0.000 0.970 107 E HN 0.565 nan 8.360 nan 0.000 0.486 108 L N 1.963 123.162 121.223 -0.039 0.000 2.456 108 L HA 0.058 4.398 4.340 0.000 0.000 0.272 108 L C 1.054 178.007 176.870 0.138 0.000 1.189 108 L CA 0.187 55.023 54.840 -0.008 0.000 0.846 108 L CB 0.378 42.262 42.059 -0.292 0.000 1.111 108 L HN 0.015 nan 8.230 nan 0.000 0.475 109 T N -2.792 111.902 114.554 0.233 0.000 2.938 109 T HA 0.194 4.544 4.350 0.000 0.000 0.285 109 T C 0.903 175.822 174.700 0.365 0.000 1.028 109 T CA -0.628 61.616 62.100 0.241 0.000 1.005 109 T CB 1.267 70.242 68.868 0.178 0.000 1.157 109 T HN 0.522 nan 8.240 nan 0.000 0.550 110 H N 0.000 119.176 119.070 0.176 0.000 2.387 110 H HA -0.002 4.554 4.556 0.000 0.000 0.299 110 H C 1.977 177.435 175.328 0.217 0.000 1.090 110 H CA 2.222 58.361 56.048 0.152 0.000 1.332 110 H CB -0.058 29.739 29.762 0.058 0.000 1.386 110 H HN 0.933 nan 8.280 nan 0.000 0.516 111 E N -0.077 120.316 120.200 0.321 0.000 2.077 111 E HA -0.150 4.201 4.350 0.000 0.000 0.193 111 E C 1.477 178.266 176.600 0.316 0.000 0.989 111 E CA 1.272 57.818 56.400 0.244 0.000 0.800 111 E CB 0.177 29.969 29.700 0.153 0.000 0.746 111 E HN 0.422 nan 8.360 nan 0.000 0.452 112 D N 0.056 120.666 120.400 0.349 0.000 2.144 112 D HA -0.170 4.470 4.640 0.000 0.000 0.199 112 D C 1.665 178.303 176.300 0.562 0.000 0.984 112 D CA 0.782 55.035 54.000 0.421 0.000 0.834 112 D CB -0.441 40.618 40.800 0.432 0.000 0.955 112 D HN 0.241 nan 8.370 nan 0.000 0.465 113 F N 1.791 121.936 119.950 0.325 0.000 2.095 113 F HA -0.197 4.330 4.527 0.000 0.000 0.298 113 F C 2.273 178.133 175.800 0.099 0.000 1.104 113 F CA 1.795 59.686 58.000 -0.181 0.000 1.232 113 F CB -0.092 38.614 39.000 -0.491 0.000 0.987 113 F HN -0.059 nan 8.300 nan 0.000 0.475 114 A N -0.019 122.960 122.820 0.265 0.000 1.902 114 A HA -0.211 4.109 4.320 0.000 0.000 0.217 114 A C 2.128 179.798 177.584 0.143 0.000 1.181 114 A CA 1.537 53.669 52.037 0.158 0.000 0.623 114 A CB -1.631 17.484 19.000 0.193 0.000 0.818 114 A HN 0.558 nan 8.150 nan 0.000 0.443 115 F N 0.650 120.655 119.950 0.091 0.000 2.091 115 F HA -0.212 4.315 4.527 0.000 0.000 0.299 115 F C 2.246 178.087 175.800 0.069 0.000 1.103 115 F CA 2.285 60.339 58.000 0.090 0.000 1.228 115 F CB -0.179 38.896 39.000 0.125 0.000 0.984 115 F HN 0.050 nan 8.300 nan 0.000 0.477 116 V N -1.192 118.873 119.914 0.251 0.000 2.346 116 V HA -0.272 3.848 4.120 0.000 0.000 0.244 116 V C 1.986 177.998 176.094 -0.137 0.000 1.037 116 V CA 1.801 64.154 62.300 0.089 0.000 1.029 116 V CB -0.997 30.954 31.823 0.213 0.000 0.663 116 V HN 0.320 nan 8.190 nan 0.000 0.454 117 Y N 0.528 120.645 120.300 -0.305 0.000 2.293 117 Y HA -0.148 4.403 4.550 0.001 0.000 0.291 117 Y C 2.437 178.251 175.900 -0.143 0.000 1.137 117 Y CA 1.420 59.315 58.100 -0.341 0.000 1.202 117 Y CB -0.319 37.705 38.460 -0.726 0.000 0.990 117 Y HN 0.285 nan 8.280 nan 0.000 0.537 118 D N -0.883 119.529 120.400 0.021 0.000 2.218 118 D HA -0.123 4.517 4.640 0.000 0.000 0.204 118 D C 2.107 178.462 176.300 0.092 0.000 0.976 118 D CA 1.047 55.100 54.000 0.089 0.000 0.853 118 D CB 0.043 40.863 40.800 0.034 0.000 0.939 118 D HN 0.188 nan 8.370 nan 0.000 0.481 119 V N 0.708 120.599 119.914 -0.038 0.000 2.581 119 V HA -0.052 4.069 4.120 0.000 0.000 0.240 119 V C 1.737 177.791 176.094 -0.068 0.000 1.054 119 V CA 0.795 63.057 62.300 -0.064 0.000 1.076 119 V CB -0.271 31.466 31.823 -0.143 0.000 0.748 119 V HN 0.022 nan 8.190 nan 0.000 0.474 120 N N 0.129 118.756 118.700 -0.120 0.000 2.331 120 N HA -0.062 4.678 4.740 0.000 0.000 0.180 120 N C 1.333 176.753 175.510 -0.149 0.000 1.019 120 N CA 1.197 54.151 53.050 -0.160 0.000 0.881 120 N CB 0.141 38.468 38.487 -0.266 0.000 0.972 120 N HN 0.398 nan 8.380 nan 0.000 0.435 121 V N -1.079 118.774 119.914 -0.101 0.000 3.001 121 V HA 0.113 4.233 4.120 0.000 0.000 0.228 121 V C 1.522 177.675 176.094 0.098 0.000 1.204 121 V CA -0.030 62.262 62.300 -0.013 0.000 1.247 121 V CB -0.687 31.152 31.823 0.026 0.000 1.093 121 V HN 0.009 nan 8.190 nan 0.000 0.504 122 F N 2.791 122.763 119.950 0.037 0.000 2.134 122 F HA -0.001 4.526 4.527 0.001 0.000 0.299 122 F C 2.128 178.003 175.800 0.125 0.000 1.097 122 F CA 1.902 59.966 58.000 0.108 0.000 1.264 122 F CB -0.765 38.279 39.000 0.073 0.000 1.001 122 F HN 0.148 nan 8.300 nan 0.000 0.479 123 G N -0.110 108.696 108.800 0.009 0.000 2.440 123 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 123 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 123 G C 1.783 176.581 174.900 -0.170 0.000 1.154 123 G CA 1.224 46.263 45.100 -0.102 0.000 0.767 123 G HN 0.346 nan 8.290 nan 0.000 0.552 124 V N 0.551 120.402 119.914 -0.106 0.000 2.261 124 V HA -0.141 3.979 4.120 0.000 0.000 0.246 124 V C 2.332 178.351 176.094 -0.124 0.000 1.047 124 V CA 1.950 64.191 62.300 -0.098 0.000 1.015 124 V CB -0.708 31.081 31.823 -0.057 0.000 0.642 124 V HN 0.416 nan 8.190 nan 0.000 0.446 125 F N 2.085 121.898 119.950 -0.228 0.000 2.091 125 F HA -0.265 4.262 4.527 0.000 0.000 0.299 125 F C 2.280 177.901 175.800 -0.298 0.000 1.103 125 F CA 2.398 60.261 58.000 -0.227 0.000 1.228 125 F CB -0.582 38.282 39.000 -0.227 0.000 0.984 125 F HN 0.237 nan 8.300 nan 0.000 0.477 126 N N -0.188 118.071 118.700 -0.735 0.000 2.084 126 N HA -0.168 4.573 4.740 0.000 0.000 0.190 126 N C 1.731 176.919 175.510 -0.536 0.000 1.030 126 N CA 2.350 54.927 53.050 -0.789 0.000 0.849 126 N CB -0.729 37.287 38.487 -0.786 0.000 1.012 126 N HN 0.382 nan 8.380 nan 0.000 0.423 127 T N -0.449 113.870 114.554 -0.391 0.000 2.746 127 T HA -0.108 4.243 4.350 0.000 0.000 0.267 127 T C 2.167 176.664 174.700 -0.338 0.000 1.039 127 T CA 1.294 63.208 62.100 -0.311 0.000 1.142 127 T CB -0.695 68.036 68.868 -0.228 0.000 0.866 127 T HN 0.359 nan 8.240 nan 0.000 0.444 128 C N 1.431 120.553 119.300 -0.297 0.000 2.432 128 C HA 0.002 4.462 4.460 0.000 0.000 0.277 128 C C 2.925 177.747 174.990 -0.278 0.000 1.249 128 C CA 0.346 59.247 59.018 -0.195 0.000 1.725 128 C CB -0.917 26.833 27.740 0.017 0.000 2.028 128 C HN 0.475 nan 8.230 nan 0.000 0.477 129 R N 1.590 121.848 120.500 -0.404 0.000 2.081 129 R HA -0.105 4.235 4.340 0.000 0.000 0.235 129 R C 2.171 178.208 176.300 -0.439 0.000 1.131 129 R CA 2.116 57.960 56.100 -0.426 0.000 0.960 129 R CB -0.723 29.122 30.300 -0.757 0.000 0.856 129 R HN 0.478 nan 8.270 nan 0.000 0.436 130 A N 0.340 122.904 122.820 -0.427 0.000 1.902 130 A HA -0.081 4.239 4.320 0.000 0.000 0.217 130 A C 2.448 179.752 177.584 -0.467 0.000 1.181 130 A CA 1.594 53.408 52.037 -0.373 0.000 0.623 130 A CB -0.530 18.280 19.000 -0.318 0.000 0.818 130 A HN 0.196 nan 8.150 nan 0.000 0.443 131 V N -0.230 119.329 119.914 -0.590 0.000 2.307 131 V HA -0.192 3.928 4.120 0.000 0.000 0.245 131 V C 3.053 178.498 176.094 -1.081 0.000 1.045 131 V CA 1.826 63.591 62.300 -0.892 0.000 1.024 131 V CB -1.200 30.014 31.823 -1.014 0.000 0.651 131 V HN 0.601 nan 8.190 nan 0.000 0.449 132 A N -0.396 121.875 122.820 -0.915 0.000 1.902 132 A HA -0.238 4.083 4.320 0.000 0.000 0.217 132 A C 2.302 179.520 177.584 -0.611 0.000 1.181 132 A CA 1.929 53.441 52.037 -0.875 0.000 0.623 132 A CB -0.449 17.534 19.000 -1.696 0.000 0.818 132 A HN 0.513 nan 8.150 nan 0.000 0.443 133 K N -1.046 119.046 120.400 -0.514 0.000 2.063 133 K HA -0.141 4.179 4.320 0.000 0.000 0.208 133 K C 1.922 178.381 176.600 -0.236 0.000 1.048 133 K CA 1.438 57.537 56.287 -0.313 0.000 0.928 133 K CB -0.353 32.005 32.500 -0.236 0.000 0.713 133 K HN 0.399 nan 8.250 nan 0.000 0.442 134 L N 0.260 121.309 121.223 -0.290 0.000 2.027 134 L HA -0.151 4.189 4.340 0.000 0.000 0.206 134 L C 1.886 178.718 176.870 -0.063 0.000 1.074 134 L CA 1.615 56.333 54.840 -0.203 0.000 0.745 134 L CB -0.492 41.398 42.059 -0.282 0.000 0.898 134 L HN 0.269 nan 8.230 nan 0.000 0.433 135 W N -0.156 121.019 121.300 -0.209 0.000 2.338 135 W HA -0.151 4.510 4.660 0.000 0.000 0.304 135 W C 2.512 178.927 176.519 -0.173 0.000 1.212 135 W CA 1.112 58.344 57.345 -0.187 0.000 1.264 135 W CB -1.125 28.203 29.460 -0.220 0.000 1.142 135 W HN 0.190 nan 8.180 nan 0.000 0.512 136 L N -0.244 120.990 121.223 0.018 0.000 2.046 136 L HA -0.245 4.095 4.340 0.000 0.000 0.208 136 L C 2.661 179.516 176.870 -0.025 0.000 1.077 136 L CA 1.719 56.535 54.840 -0.039 0.000 0.747 136 L CB -1.036 40.956 42.059 -0.110 0.000 0.896 136 L HN 0.036 nan 8.230 nan 0.000 0.432 137 Q N 0.687 120.466 119.800 -0.034 0.000 2.084 137 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 137 Q C 1.664 177.657 176.000 -0.012 0.000 0.978 137 Q CA 1.521 57.307 55.803 -0.028 0.000 0.844 137 Q CB 0.170 28.883 28.738 -0.041 0.000 0.898 137 Q HN 0.433 nan 8.270 nan 0.000 0.426 138 K N -0.055 120.348 120.400 0.005 0.000 2.404 138 K HA 0.055 4.375 4.320 0.000 0.000 0.194 138 K C -0.296 176.305 176.600 0.002 0.000 1.023 138 K CA 0.097 56.389 56.287 0.009 0.000 1.094 138 K CB 0.491 33.008 32.500 0.028 0.000 0.841 138 K HN 0.243 nan 8.250 nan 0.000 0.523 139 Q N 0.825 120.624 119.800 -0.003 0.000 2.468 139 Q HA -0.221 4.119 4.340 0.000 0.000 0.289 139 Q C -0.935 175.035 176.000 -0.049 0.000 1.299 139 Q CA 0.668 56.457 55.803 -0.023 0.000 0.838 139 Q CB -1.591 27.133 28.738 -0.023 0.000 1.195 139 Q HN 0.449 nan 8.270 nan 0.000 0.456 140 Q N 0.223 119.990 119.800 -0.054 0.000 2.226 140 Q HA 0.523 4.864 4.340 0.000 0.000 0.256 140 Q C -0.343 175.446 176.000 -0.351 0.000 0.962 140 Q CA -0.576 55.127 55.803 -0.168 0.000 0.887 140 Q CB 1.668 30.336 28.738 -0.117 0.000 1.282 140 Q HN 0.054 nan 8.270 nan 0.000 0.449 141 K N 0.140 120.265 120.400 -0.459 0.000 2.123 141 K HA 0.788 5.109 4.320 0.000 0.000 0.248 141 K C -0.363 175.623 176.600 -1.022 0.000 0.969 141 K CA -0.630 55.326 56.287 -0.551 0.000 0.882 141 K CB 1.604 33.912 32.500 -0.321 0.000 1.080 141 K HN 0.759 nan 8.250 nan 0.000 0.441 142 G N -0.444 107.707 108.800 -1.081 0.000 2.576 142 G HA2 0.362 4.323 3.960 0.000 0.000 0.290 142 G HA3 0.362 4.323 3.960 0.000 0.000 0.290 142 G C -1.720 172.842 174.900 -0.564 0.000 1.442 142 G CA -0.464 43.813 45.100 -1.373 0.000 0.792 142 G HN 0.360 nan 8.290 nan 0.000 0.491 143 S N -0.739 114.832 115.700 -0.214 0.000 2.532 143 S HA 0.768 5.238 4.470 0.000 0.000 0.299 143 S C -0.760 173.934 174.600 0.157 0.000 1.105 143 S CA -0.674 57.533 58.200 0.011 0.000 1.018 143 S CB 0.816 64.002 63.200 -0.022 0.000 1.021 143 S HN 0.516 nan 8.310 nan 0.000 0.483 144 I N 4.199 124.863 120.570 0.157 0.000 2.436 144 I HA 0.475 4.645 4.170 0.000 0.000 0.289 144 I C -0.924 175.208 176.117 0.025 0.000 1.010 144 I CA -0.929 60.438 61.300 0.112 0.000 1.098 144 I CB 2.099 40.196 38.000 0.162 0.000 1.266 144 I HN 0.304 nan 8.210 nan 0.000 0.434 145 V N 7.060 126.945 119.914 -0.049 0.000 2.417 145 V HA 0.388 4.509 4.120 0.000 0.000 0.291 145 V C -0.095 175.930 176.094 -0.115 0.000 1.024 145 V CA -0.688 61.554 62.300 -0.096 0.000 0.861 145 V CB 2.048 33.762 31.823 -0.182 0.000 0.985 145 V HN 0.381 nan 8.190 nan 0.000 0.436 146 V N 3.658 123.525 119.914 -0.080 0.000 2.398 146 V HA 0.326 4.446 4.120 0.000 0.000 0.286 146 V C 0.471 176.525 176.094 -0.067 0.000 1.026 146 V CA -0.424 61.830 62.300 -0.075 0.000 0.868 146 V CB 1.984 33.774 31.823 -0.056 0.000 0.982 146 V HN 0.927 nan 8.190 nan 0.000 0.443 147 T N 4.135 118.661 114.554 -0.046 0.000 2.743 147 T HA 0.193 4.543 4.350 0.000 0.000 0.290 147 T C 0.638 175.337 174.700 -0.002 0.000 0.908 147 T CA 0.355 62.468 62.100 0.021 0.000 1.092 147 T CB 0.957 69.897 68.868 0.120 0.000 0.882 147 T HN 0.769 nan 8.240 nan 0.000 0.531 148 S N 2.809 118.495 115.700 -0.023 0.000 3.757 148 S HA 0.755 5.225 4.470 0.000 0.000 0.190 148 S C 0.319 174.907 174.600 -0.019 0.000 0.948 148 S CA -0.231 57.935 58.200 -0.057 0.000 1.592 148 S CB 0.652 63.798 63.200 -0.089 0.000 0.656 148 S HN 0.731 nan 8.310 nan 0.000 0.640 149 S N -1.264 114.432 115.700 -0.007 0.000 2.622 149 S HA 0.190 4.660 4.470 0.000 0.000 0.275 149 S C 0.370 175.044 174.600 0.122 0.000 1.112 149 S CA 0.080 58.312 58.200 0.053 0.000 0.837 149 S CB 0.221 63.455 63.200 0.056 0.000 1.082 149 S HN 0.735 nan 8.310 nan 0.000 0.456 150 M N 1.804 121.488 119.600 0.141 0.000 2.446 150 M HA 0.108 4.588 4.480 0.000 0.000 0.263 150 M C 1.251 177.590 176.300 0.065 0.000 1.066 150 M CA 1.833 57.233 55.300 0.166 0.000 1.087 150 M CB -0.702 31.896 32.600 -0.003 0.000 1.406 150 M HN 0.376 nan 8.290 nan 0.000 0.459 151 S N 1.458 117.185 115.700 0.046 0.000 2.500 151 S HA -0.092 4.379 4.470 0.000 0.000 0.239 151 S C 2.030 176.646 174.600 0.026 0.000 0.989 151 S CA 1.373 59.603 58.200 0.051 0.000 0.951 151 S CB -0.557 62.727 63.200 0.140 0.000 0.759 151 S HN 0.828 nan 8.310 nan 0.000 0.523 152 S N 0.873 116.598 115.700 0.041 0.000 2.447 152 S HA -0.034 4.437 4.470 0.000 0.000 0.233 152 S C 1.637 176.275 174.600 0.063 0.000 1.006 152 S CA 0.522 58.746 58.200 0.039 0.000 0.957 152 S CB -0.085 63.153 63.200 0.063 0.000 0.773 152 S HN 0.379 nan 8.310 nan 0.000 0.507 153 Q N 0.592 120.430 119.800 0.063 0.000 2.423 153 Q HA 0.471 4.811 4.340 0.000 0.000 0.231 153 Q C 1.038 177.041 176.000 0.004 0.000 0.894 153 Q CA 0.472 56.286 55.803 0.019 0.000 0.938 153 Q CB 0.471 29.173 28.738 -0.060 0.000 1.079 153 Q HN 0.832 nan 8.270 nan 0.000 0.552 154 I N -2.911 117.663 120.570 0.007 0.000 3.108 154 I HA 0.504 4.675 4.170 0.000 0.000 0.312 154 I C -0.638 175.510 176.117 0.052 0.000 1.095 154 I CA -1.382 59.930 61.300 0.022 0.000 1.000 154 I CB 1.769 39.773 38.000 0.006 0.000 1.229 154 I HN -0.317 nan 8.210 nan 0.000 0.454 155 I N 2.693 123.304 120.570 0.068 0.000 2.359 155 I HA 0.336 4.507 4.170 0.000 0.000 0.294 155 I C -0.209 175.975 176.117 0.111 0.000 0.987 155 I CA -0.308 61.048 61.300 0.093 0.000 1.225 155 I CB 0.713 38.765 38.000 0.086 0.000 1.366 155 I HN 0.680 nan 8.210 nan 0.000 0.466 156 N N 4.931 123.712 118.700 0.135 0.000 2.467 156 N HA 0.245 4.985 4.740 0.000 0.000 0.262 156 N C -0.348 175.281 175.510 0.199 0.000 1.234 156 N CA -0.334 52.832 53.050 0.193 0.000 0.952 156 N CB 0.709 39.329 38.487 0.222 0.000 1.158 156 N HN 0.468 nan 8.380 nan 0.000 0.463 157 Q N -0.231 119.723 119.800 0.257 0.000 2.266 157 Q HA 0.355 4.696 4.340 0.000 0.000 0.261 157 Q C 0.103 176.245 176.000 0.237 0.000 0.985 157 Q CA -0.591 55.352 55.803 0.234 0.000 0.873 157 Q CB 1.715 30.649 28.738 0.328 0.000 1.306 157 Q HN 0.802 nan 8.270 nan 0.000 0.447 158 S N -0.761 115.017 115.700 0.131 0.000 2.506 158 S HA 0.138 4.608 4.470 0.000 0.000 0.219 158 S C 0.610 175.177 174.600 -0.054 0.000 1.031 158 S CA 0.220 58.469 58.200 0.081 0.000 0.911 158 S CB 0.372 63.595 63.200 0.038 0.000 0.812 158 S HN 0.589 nan 8.310 nan 0.000 0.497 159 S N 0.434 115.977 115.700 -0.262 0.000 2.656 159 S HA 0.627 5.097 4.470 0.000 0.000 0.273 159 S C -1.037 173.101 174.600 -0.770 0.000 1.168 159 S CA -0.994 56.793 58.200 -0.688 0.000 0.817 159 S CB 0.621 63.641 63.200 -0.299 0.000 1.146 159 S HN 0.398 nan 8.310 nan 0.000 0.475 160 L N 3.099 123.907 121.223 -0.691 0.000 2.628 160 L HA 0.249 4.590 4.340 0.000 0.000 0.274 160 L C 1.091 177.921 176.870 -0.066 0.000 1.209 160 L CA 1.559 56.296 54.840 -0.171 0.000 0.930 160 L CB -1.402 40.621 42.059 -0.061 0.000 1.183 160 L HN 1.008 nan 8.230 nan 0.000 0.492 161 N N 2.459 121.174 118.700 0.026 0.000 2.708 161 N HA -0.166 4.574 4.740 0.000 0.000 0.251 161 N C 0.060 175.574 175.510 0.007 0.000 1.123 161 N CA 0.636 53.701 53.050 0.024 0.000 0.739 161 N CB -0.709 37.783 38.487 0.008 0.000 1.113 161 N HN 0.917 nan 8.380 nan 0.000 0.561 162 G N 0.063 108.860 108.800 -0.005 0.000 2.626 162 G HA2 0.447 4.407 3.960 0.000 0.000 0.304 162 G HA3 0.447 4.407 3.960 0.000 0.000 0.304 162 G C -0.498 174.416 174.900 0.024 0.000 1.385 162 G CA -0.049 45.044 45.100 -0.011 0.000 0.957 162 G HN 0.200 nan 8.290 nan 0.000 0.504 163 S N 1.319 117.039 115.700 0.035 0.000 2.562 163 S HA 0.159 4.629 4.470 0.000 0.000 0.281 163 S C 0.354 174.988 174.600 0.056 0.000 1.333 163 S CA -0.517 57.717 58.200 0.056 0.000 1.052 163 S CB 0.596 63.825 63.200 0.048 0.000 0.884 163 S HN 0.691 nan 8.310 nan 0.000 0.506 164 L N 6.311 127.585 121.223 0.085 0.000 2.363 164 L HA 0.317 4.657 4.340 0.000 0.000 0.286 164 L C 0.619 177.527 176.870 0.063 0.000 1.106 164 L CA 0.110 54.997 54.840 0.079 0.000 0.859 164 L CB 0.200 42.328 42.059 0.116 0.000 1.223 164 L HN 0.794 nan 8.230 nan 0.000 0.446 165 T N 2.750 117.326 114.554 0.037 0.000 2.775 165 T HA 0.294 4.644 4.350 0.000 0.000 0.281 165 T C 0.160 174.870 174.700 0.017 0.000 0.908 165 T CA -0.224 61.889 62.100 0.021 0.000 1.123 165 T CB -0.207 68.660 68.868 -0.002 0.000 0.879 165 T HN 0.778 nan 8.240 nan 0.000 0.547 166 Q N 1.843 121.669 119.800 0.043 0.000 3.214 166 Q HA 0.269 4.609 4.340 0.000 0.000 0.277 166 Q C 0.612 176.688 176.000 0.128 0.000 0.737 166 Q CA -0.660 55.186 55.803 0.072 0.000 0.971 166 Q CB -0.044 28.755 28.738 0.101 0.000 1.528 166 Q HN 0.485 nan 8.270 nan 0.000 0.375 167 V N -2.771 117.163 119.914 0.033 0.000 2.568 167 V HA -0.154 3.966 4.120 0.000 0.000 0.253 167 V C 1.613 177.900 176.094 0.322 0.000 1.072 167 V CA 1.361 63.731 62.300 0.117 0.000 1.084 167 V CB -1.094 30.762 31.823 0.054 0.000 0.676 167 V HN 0.545 nan 8.190 nan 0.000 0.469 168 F N -1.005 119.098 119.950 0.255 0.000 2.259 168 F HA -0.027 4.500 4.527 0.000 0.000 0.298 168 F C 2.422 178.317 175.800 0.158 0.000 1.088 168 F CA 1.491 59.685 58.000 0.323 0.000 1.358 168 F CB -0.296 38.926 39.000 0.370 0.000 1.040 168 F HN 0.247 nan 8.300 nan 0.000 0.505 169 Y N 1.761 122.201 120.300 0.232 0.000 2.089 169 Y HA -0.249 4.301 4.550 0.000 0.000 0.282 169 Y C 2.242 178.172 175.900 0.049 0.000 1.139 169 Y CA 1.779 59.932 58.100 0.089 0.000 1.123 169 Y CB -0.894 37.618 38.460 0.087 0.000 0.980 169 Y HN -0.046 nan 8.280 nan 0.000 0.493 170 N N -0.227 118.559 118.700 0.144 0.000 2.104 170 N HA -0.192 4.548 4.740 0.000 0.000 0.190 170 N C 1.964 177.464 175.510 -0.017 0.000 1.024 170 N CA 1.868 54.936 53.050 0.030 0.000 0.853 170 N CB -0.391 38.180 38.487 0.139 0.000 1.008 170 N HN 0.499 nan 8.380 nan 0.000 0.424 171 S N 0.881 116.639 115.700 0.097 0.000 2.402 171 S HA -0.105 4.365 4.470 0.000 0.000 0.229 171 S C 2.199 176.818 174.600 0.032 0.000 1.021 171 S CA 1.292 59.578 58.200 0.143 0.000 0.974 171 S CB -0.429 62.964 63.200 0.321 0.000 0.800 171 S HN 0.407 nan 8.310 nan 0.000 0.484 172 S N 1.929 117.492 115.700 -0.230 0.000 2.402 172 S HA 0.031 4.501 4.470 0.000 0.000 0.229 172 S C 1.812 176.195 174.600 -0.360 0.000 1.021 172 S CA 0.454 58.294 58.200 -0.600 0.000 0.974 172 S CB -0.326 62.277 63.200 -0.995 0.000 0.800 172 S HN 0.311 nan 8.310 nan 0.000 0.484 173 K N 1.727 121.919 120.400 -0.346 0.000 2.167 173 K HA 0.302 4.623 4.320 0.000 0.000 0.203 173 K C 2.447 178.966 176.600 -0.135 0.000 1.052 173 K CA 1.104 57.226 56.287 -0.276 0.000 0.956 173 K CB -1.061 31.226 32.500 -0.355 0.000 0.735 173 K HN 0.495 nan 8.250 nan 0.000 0.451 174 A N 1.552 124.324 122.820 -0.081 0.000 1.902 174 A HA -0.084 4.237 4.320 0.000 0.000 0.217 174 A C 2.403 179.975 177.584 -0.020 0.000 1.181 174 A CA 1.998 54.023 52.037 -0.021 0.000 0.623 174 A CB -0.561 18.451 19.000 0.019 0.000 0.818 174 A HN 0.269 nan 8.150 nan 0.000 0.443 175 A N -1.049 121.761 122.820 -0.016 0.000 1.902 175 A HA -0.220 4.100 4.320 0.000 0.000 0.217 175 A C 2.412 179.976 177.584 -0.033 0.000 1.181 175 A CA 1.706 53.746 52.037 0.006 0.000 0.623 175 A CB -1.460 17.580 19.000 0.066 0.000 0.818 175 A HN 0.801 nan 8.150 nan 0.000 0.443 176 C N -0.523 118.732 119.300 -0.075 0.000 2.413 176 C HA -0.091 4.369 4.460 0.000 0.000 0.276 176 C C 3.094 178.042 174.990 -0.069 0.000 1.236 176 C CA 1.785 60.757 59.018 -0.078 0.000 1.735 176 C CB -1.315 26.357 27.740 -0.114 0.000 2.031 176 C HN 0.558 nan 8.230 nan 0.000 0.474 177 S N 0.291 115.947 115.700 -0.073 0.000 2.402 177 S HA -0.166 4.304 4.470 0.000 0.000 0.229 177 S C 1.612 176.171 174.600 -0.068 0.000 1.021 177 S CA 1.783 59.935 58.200 -0.079 0.000 0.974 177 S CB -0.647 62.505 63.200 -0.079 0.000 0.800 177 S HN 0.838 nan 8.310 nan 0.000 0.484 178 N N 0.988 119.658 118.700 -0.049 0.000 2.250 178 N HA -0.014 4.727 4.740 0.000 0.000 0.181 178 N C 1.700 177.175 175.510 -0.058 0.000 1.017 178 N CA 0.532 53.554 53.050 -0.046 0.000 0.866 178 N CB -0.272 38.198 38.487 -0.027 0.000 0.985 178 N HN 0.211 nan 8.380 nan 0.000 0.429 179 L N 0.332 121.524 121.223 -0.052 0.000 2.079 179 L HA -0.081 4.259 4.340 0.000 0.000 0.210 179 L C 1.869 178.688 176.870 -0.086 0.000 1.081 179 L CA 1.337 56.143 54.840 -0.057 0.000 0.752 179 L CB -0.614 41.429 42.059 -0.025 0.000 0.896 179 L HN 0.069 nan 8.230 nan 0.000 0.433 180 V N -0.170 119.698 119.914 -0.077 0.000 2.332 180 V HA -0.337 3.784 4.120 0.000 0.000 0.248 180 V C 2.585 178.619 176.094 -0.101 0.000 1.055 180 V CA 2.224 64.475 62.300 -0.082 0.000 1.038 180 V CB -0.645 31.141 31.823 -0.063 0.000 0.651 180 V HN 0.517 nan 8.190 nan 0.000 0.450 181 K N 0.017 120.360 120.400 -0.095 0.000 2.057 181 K HA -0.087 4.233 4.320 0.000 0.000 0.206 181 K C 2.276 178.799 176.600 -0.127 0.000 1.050 181 K CA 1.417 57.646 56.287 -0.096 0.000 0.935 181 K CB -0.651 31.802 32.500 -0.079 0.000 0.715 181 K HN 0.548 nan 8.250 nan 0.000 0.439 182 G N 1.574 110.291 108.800 -0.138 0.000 2.418 182 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 182 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 182 G C 1.507 176.231 174.900 -0.294 0.000 1.158 182 G CA 0.597 45.595 45.100 -0.169 0.000 0.771 182 G HN 0.073 nan 8.290 nan 0.000 0.545 183 L N 0.529 121.519 121.223 -0.389 0.000 2.072 183 L HA 0.048 4.388 4.340 0.000 0.000 0.205 183 L C 3.410 179.888 176.870 -0.654 0.000 1.079 183 L CA 0.839 55.191 54.840 -0.813 0.000 0.752 183 L CB -0.482 41.069 42.059 -0.845 0.000 0.906 183 L HN 0.286 nan 8.230 nan 0.000 0.436 184 A N 0.434 123.082 122.820 -0.286 0.000 1.908 184 A HA -0.228 4.093 4.320 0.000 0.000 0.218 184 A C 2.552 180.070 177.584 -0.110 0.000 1.181 184 A CA 1.910 53.878 52.037 -0.116 0.000 0.627 184 A CB -0.713 18.249 19.000 -0.064 0.000 0.818 184 A HN 0.409 nan 8.150 nan 0.000 0.445 185 A N -0.360 122.370 122.820 -0.150 0.000 1.908 185 A HA -0.194 4.127 4.320 0.000 0.000 0.218 185 A C 1.940 179.470 177.584 -0.090 0.000 1.181 185 A CA 1.722 53.696 52.037 -0.104 0.000 0.627 185 A CB -0.481 18.457 19.000 -0.103 0.000 0.818 185 A HN 0.653 nan 8.150 nan 0.000 0.445 186 E N -1.798 118.287 120.200 -0.191 0.000 2.230 186 E HA -0.115 4.235 4.350 0.000 0.000 0.192 186 E C 1.152 177.840 176.600 0.146 0.000 0.987 186 E CA 0.622 56.962 56.400 -0.101 0.000 0.841 186 E CB -0.043 29.520 29.700 -0.229 0.000 0.783 186 E HN 0.880 nan 8.360 nan 0.000 0.481 187 W N -0.216 121.097 121.300 0.022 0.000 3.220 187 W HA 0.415 5.075 4.660 0.000 0.000 0.328 187 W C 1.858 178.385 176.519 0.014 0.000 1.205 187 W CA -0.377 56.985 57.345 0.028 0.000 1.773 187 W CB -0.548 28.941 29.460 0.049 0.000 1.086 187 W HN 0.034 nan 8.180 nan 0.000 0.622 188 A N 1.212 124.137 122.820 0.174 0.000 1.892 188 A HA -0.262 4.058 4.320 0.000 0.000 0.218 188 A C 2.224 179.852 177.584 0.073 0.000 1.188 188 A CA 2.936 55.026 52.037 0.089 0.000 0.631 188 A CB -1.080 17.938 19.000 0.030 0.000 0.822 188 A HN 0.195 nan 8.150 nan 0.000 0.447 189 S N -0.459 115.287 115.700 0.078 0.000 2.474 189 S HA 0.217 4.687 4.470 0.000 0.000 0.235 189 S C 1.590 176.220 174.600 0.050 0.000 0.997 189 S CA 1.017 59.250 58.200 0.055 0.000 0.949 189 S CB -0.361 62.871 63.200 0.053 0.000 0.766 189 S HN 0.965 nan 8.310 nan 0.000 0.517 190 A N 0.550 123.412 122.820 0.071 0.000 2.307 190 A HA 0.612 4.932 4.320 0.000 0.000 0.218 190 A C 1.565 179.149 177.584 0.001 0.000 1.228 190 A CA 0.255 52.315 52.037 0.037 0.000 0.857 190 A CB -1.047 17.980 19.000 0.046 0.000 0.897 190 A HN 1.488 nan 8.150 nan 0.000 0.495 191 G N -0.510 108.294 108.800 0.007 0.000 2.160 191 G HA2 -0.221 3.740 3.960 0.000 0.000 0.244 191 G HA3 -0.221 3.740 3.960 0.000 0.000 0.244 191 G C -0.067 174.793 174.900 -0.067 0.000 1.022 191 G CA 0.430 45.507 45.100 -0.038 0.000 0.741 191 G HN 0.501 nan 8.290 nan 0.000 0.508 192 I N 0.327 120.910 120.570 0.021 0.000 2.362 192 I HA 0.476 4.646 4.170 0.000 0.000 0.289 192 I C 0.656 176.857 176.117 0.140 0.000 0.994 192 I CA -0.821 60.520 61.300 0.068 0.000 1.158 192 I CB 1.353 39.478 38.000 0.209 0.000 1.315 192 I HN 0.013 nan 8.210 nan 0.000 0.451 193 R N 5.037 125.593 120.500 0.093 0.000 2.532 193 R HA 0.801 5.141 4.340 0.000 0.000 0.295 193 R C -1.285 175.097 176.300 0.137 0.000 0.968 193 R CA -0.881 55.273 56.100 0.091 0.000 0.916 193 R CB 2.495 32.814 30.300 0.032 0.000 1.124 193 R HN 0.317 nan 8.270 nan 0.000 0.463 194 V N 2.730 122.709 119.914 0.110 0.000 2.577 194 V HA 0.436 4.557 4.120 0.000 0.000 0.303 194 V C -0.581 175.545 176.094 0.053 0.000 1.042 194 V CA -0.972 61.386 62.300 0.097 0.000 0.872 194 V CB 1.887 33.767 31.823 0.095 0.000 0.998 194 V HN 0.788 nan 8.190 nan 0.000 0.423 195 N N 1.828 120.558 118.700 0.049 0.000 2.416 195 N HA 0.771 5.512 4.740 0.000 0.000 0.276 195 N C -0.802 174.730 175.510 0.038 0.000 1.261 195 N CA -0.440 52.657 53.050 0.079 0.000 0.790 195 N CB 2.807 41.385 38.487 0.150 0.000 1.554 195 N HN 0.813 nan 8.380 nan 0.000 0.481 196 A N 1.061 123.897 122.820 0.027 0.000 2.312 196 A HA 0.658 4.978 4.320 0.000 0.000 0.326 196 A C -0.709 176.870 177.584 -0.010 0.000 1.172 196 A CA -0.577 51.436 52.037 -0.040 0.000 0.821 196 A CB 0.646 19.573 19.000 -0.122 0.000 1.166 196 A HN 0.629 nan 8.150 nan 0.000 0.493 197 L N 2.044 123.252 121.223 -0.025 0.000 2.325 197 L HA 0.607 4.947 4.340 0.000 0.000 0.281 197 L C -0.615 176.246 176.870 -0.016 0.000 1.004 197 L CA -0.116 54.730 54.840 0.011 0.000 0.823 197 L CB 1.812 43.898 42.059 0.044 0.000 1.236 197 L HN 0.569 nan 8.230 nan 0.000 0.415 198 S N 6.083 121.744 115.700 -0.065 0.000 2.622 198 S HA 0.459 4.929 4.470 0.000 0.000 0.283 198 S C -2.522 172.144 174.600 0.110 0.000 1.197 198 S CA -1.058 57.133 58.200 -0.014 0.000 1.146 198 S CB 1.260 64.371 63.200 -0.149 0.000 1.007 198 S HN 0.459 nan 8.310 nan 0.000 0.478 199 P HA 0.293 nan 4.420 nan 0.000 0.274 199 P C 0.634 177.942 177.300 0.015 0.000 1.231 199 P CA -0.113 63.029 63.100 0.071 0.000 0.790 199 P CB 0.591 32.327 31.700 0.058 0.000 0.951 200 G N 0.296 109.075 108.800 -0.035 0.000 2.714 200 G HA2 0.232 4.192 3.960 0.000 0.000 0.197 200 G HA3 0.232 4.192 3.960 0.000 0.000 0.197 200 G C -0.884 173.849 174.900 -0.279 0.000 1.449 200 G CA -0.501 44.490 45.100 -0.181 0.000 1.065 200 G HN 0.380 nan 8.290 nan 0.000 0.575 201 Y N -0.622 119.517 120.300 -0.268 0.000 2.442 201 Y HA 0.377 4.927 4.550 0.000 0.000 0.330 201 Y C 0.433 176.056 175.900 -0.461 0.000 1.129 201 Y CA -0.073 57.660 58.100 -0.612 0.000 1.365 201 Y CB 1.066 38.704 38.460 -1.370 0.000 1.233 201 Y HN 0.020 nan 8.280 nan 0.000 0.529 202 V N 3.799 123.632 119.914 -0.135 0.000 2.680 202 V HA 0.240 4.360 4.120 0.000 0.000 0.309 202 V C -0.440 175.786 176.094 0.220 0.000 1.052 202 V CA -1.480 60.854 62.300 0.056 0.000 0.908 202 V CB 1.895 33.736 31.823 0.030 0.000 1.001 202 V HN 0.672 nan 8.190 nan 0.000 0.431 203 N N 3.353 122.218 118.700 0.274 0.000 2.405 203 N HA 0.382 5.122 4.740 0.000 0.000 0.260 203 N C 0.160 175.748 175.510 0.130 0.000 1.152 203 N CA 0.059 53.255 53.050 0.243 0.000 0.948 203 N CB 1.440 40.026 38.487 0.165 0.000 1.111 203 N HN 0.989 nan 8.380 nan 0.000 0.485 204 T N -1.989 112.638 114.554 0.122 0.000 2.773 204 T HA 0.325 4.676 4.350 0.000 0.000 0.278 204 T C 0.673 175.418 174.700 0.076 0.000 1.011 204 T CA -0.686 61.463 62.100 0.082 0.000 1.014 204 T CB 1.227 70.142 68.868 0.078 0.000 1.293 204 T HN 0.095 nan 8.240 nan 0.000 0.554 205 D N 0.160 120.605 120.400 0.075 0.000 2.218 205 D HA -0.077 4.563 4.640 0.000 0.000 0.204 205 D C 1.938 178.320 176.300 0.136 0.000 0.976 205 D CA 1.253 55.306 54.000 0.089 0.000 0.853 205 D CB -0.126 40.733 40.800 0.100 0.000 0.939 205 D HN 0.525 nan 8.370 nan 0.000 0.481 206 Q N -0.183 119.697 119.800 0.134 0.000 2.230 206 Q HA -0.028 4.312 4.340 0.000 0.000 0.202 206 Q C 2.087 178.166 176.000 0.131 0.000 0.963 206 Q CA 0.953 56.851 55.803 0.158 0.000 0.866 206 Q CB -0.298 28.512 28.738 0.120 0.000 0.931 206 Q HN 0.174 nan 8.270 nan 0.000 0.452 207 T N 0.427 115.042 114.554 0.101 0.000 2.788 207 T HA -0.166 4.184 4.350 0.000 0.000 0.268 207 T C 1.798 176.486 174.700 -0.020 0.000 1.044 207 T CA 1.260 63.408 62.100 0.079 0.000 1.139 207 T CB -0.329 68.605 68.868 0.110 0.000 0.867 207 T HN 0.422 nan 8.240 nan 0.000 0.454 208 A N 0.669 123.425 122.820 -0.106 0.000 2.172 208 A HA -0.089 4.231 4.320 0.000 0.000 0.216 208 A C 1.668 179.025 177.584 -0.379 0.000 1.154 208 A CA 0.936 52.812 52.037 -0.269 0.000 0.701 208 A CB -0.432 18.346 19.000 -0.369 0.000 0.789 208 A HN 0.581 nan 8.150 nan 0.000 0.465 209 H N -1.135 117.943 119.070 0.013 0.000 2.755 209 H HA 0.226 4.782 4.556 0.001 0.000 0.273 209 H C 0.813 176.149 175.328 0.014 0.000 1.055 209 H CA 0.293 56.348 56.048 0.012 0.000 1.191 209 H CB -0.172 29.600 29.762 0.017 0.000 1.536 209 H HN 0.721 nan 8.280 nan 0.000 0.529 210 M N 0.047 119.703 119.600 0.093 0.000 2.197 210 M HA 0.220 4.700 4.480 0.000 0.000 0.305 210 M C 0.136 176.459 176.300 0.039 0.000 1.162 210 M CA -0.583 54.760 55.300 0.071 0.000 1.099 210 M CB 0.832 33.477 32.600 0.074 0.000 1.430 210 M HN -0.243 nan 8.290 nan 0.000 0.481 211 D N 1.488 121.908 120.400 0.034 0.000 2.451 211 D HA 0.027 4.668 4.640 0.000 0.000 0.254 211 D C 0.484 176.786 176.300 0.003 0.000 1.204 211 D CA 0.474 54.485 54.000 0.018 0.000 0.896 211 D CB 0.743 41.554 40.800 0.019 0.000 1.136 211 D HN 0.664 nan 8.370 nan 0.000 0.499 212 K N 3.112 123.505 120.400 -0.012 0.000 2.152 212 K HA -0.178 4.142 4.320 0.000 0.000 0.206 212 K C 1.742 178.325 176.600 -0.028 0.000 1.048 212 K CA 1.058 57.324 56.287 -0.035 0.000 0.933 212 K CB 0.176 32.654 32.500 -0.038 0.000 0.721 212 K HN 0.441 nan 8.250 nan 0.000 0.447 213 K N 0.749 121.142 120.400 -0.011 0.000 2.057 213 K HA -0.093 4.228 4.320 0.000 0.000 0.207 213 K C 2.147 178.762 176.600 0.025 0.000 1.049 213 K CA 1.259 57.546 56.287 0.000 0.000 0.931 213 K CB -0.152 32.345 32.500 -0.005 0.000 0.714 213 K HN 0.130 nan 8.250 nan 0.000 0.440 214 I N 0.539 121.126 120.570 0.027 0.000 2.202 214 I HA -0.247 3.923 4.170 0.000 0.000 0.242 214 I C 2.720 178.874 176.117 0.061 0.000 1.091 214 I CA 0.971 62.309 61.300 0.063 0.000 1.368 214 I CB -0.259 37.774 38.000 0.055 0.000 1.058 214 I HN 0.153 nan 8.210 nan 0.000 0.410 215 R N 1.148 121.651 120.500 0.004 0.000 2.083 215 R HA -0.216 4.124 4.340 0.000 0.000 0.237 215 R C 1.917 178.125 176.300 -0.152 0.000 1.137 215 R CA 2.196 58.245 56.100 -0.084 0.000 0.951 215 R CB -0.202 29.997 30.300 -0.167 0.000 0.851 215 R HN 0.312 nan 8.270 nan 0.000 0.434 216 D N -0.878 119.463 120.400 -0.098 0.000 2.144 216 D HA -0.183 4.457 4.640 0.000 0.000 0.199 216 D C 1.775 178.059 176.300 -0.026 0.000 0.984 216 D CA 1.429 55.379 54.000 -0.083 0.000 0.834 216 D CB -0.432 40.340 40.800 -0.047 0.000 0.955 216 D HN 0.442 nan 8.370 nan 0.000 0.465 217 H N 1.153 120.193 119.070 -0.050 0.000 2.321 217 H HA -0.047 4.510 4.556 0.001 0.000 0.300 217 H C 1.980 177.295 175.328 -0.022 0.000 1.087 217 H CA 1.843 57.875 56.048 -0.027 0.000 1.319 217 H CB -0.005 29.747 29.762 -0.018 0.000 1.379 217 H HN 0.098 nan 8.280 nan 0.000 0.501 218 Q N -0.359 119.350 119.800 -0.151 0.000 2.124 218 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 218 Q C 2.487 178.409 176.000 -0.130 0.000 0.977 218 Q CA 1.264 56.891 55.803 -0.294 0.000 0.850 218 Q CB -0.118 28.320 28.738 -0.499 0.000 0.901 218 Q HN 0.623 nan 8.270 nan 0.000 0.429 219 A N 1.011 123.840 122.820 0.015 0.000 2.014 219 A HA -0.140 4.181 4.320 0.000 0.000 0.218 219 A C 2.202 179.797 177.584 0.019 0.000 1.163 219 A CA 1.366 53.454 52.037 0.086 0.000 0.652 219 A CB -0.494 18.466 19.000 -0.067 0.000 0.808 219 A HN 0.429 nan 8.150 nan 0.000 0.449 220 S N -0.599 115.062 115.700 -0.066 0.000 2.469 220 S HA -0.111 4.359 4.470 0.000 0.000 0.238 220 S C 1.109 175.688 174.600 -0.035 0.000 0.998 220 S CA 1.393 59.559 58.200 -0.057 0.000 0.957 220 S CB -0.543 62.610 63.200 -0.078 0.000 0.764 220 S HN 0.680 nan 8.310 nan 0.000 0.514 221 N N -0.090 118.593 118.700 -0.029 0.000 2.282 221 N HA 0.363 5.104 4.740 0.000 0.000 0.240 221 N C -1.033 174.653 175.510 0.293 0.000 1.182 221 N CA -0.199 52.890 53.050 0.065 0.000 0.874 221 N CB 0.402 38.868 38.487 -0.035 0.000 1.126 221 N HN 0.382 nan 8.380 nan 0.000 0.516 222 I N 1.253 121.965 120.570 0.237 0.000 2.315 222 I HA 0.267 4.437 4.170 0.000 0.000 0.291 222 I C -1.614 174.639 176.117 0.226 0.000 1.006 222 I CA -2.212 59.233 61.300 0.242 0.000 1.265 222 I CB 1.729 39.857 38.000 0.214 0.000 1.387 222 I HN -0.135 nan 8.210 nan 0.000 0.475 223 P HA -0.201 nan 4.420 nan 0.000 0.217 223 P C 1.432 178.789 177.300 0.094 0.000 1.151 223 P CA 1.102 64.283 63.100 0.135 0.000 0.849 223 P CB 0.202 31.853 31.700 -0.081 0.000 0.787 224 L N -1.379 119.887 121.223 0.072 0.000 2.610 224 L HA 0.073 4.413 4.340 0.000 0.000 0.232 224 L C 0.478 177.398 176.870 0.083 0.000 1.149 224 L CA 1.070 55.950 54.840 0.067 0.000 0.872 224 L CB -1.501 40.593 42.059 0.058 0.000 0.992 224 L HN 0.069 nan 8.230 nan 0.000 0.447 225 N N 0.953 119.716 118.700 0.105 0.000 2.741 225 N HA -0.226 4.514 4.740 0.000 0.000 0.250 225 N C 0.035 175.598 175.510 0.089 0.000 1.115 225 N CA 1.062 54.167 53.050 0.092 0.000 0.724 225 N CB -0.784 37.742 38.487 0.065 0.000 1.090 225 N HN 0.636 nan 8.380 nan 0.000 0.558 226 R N -2.622 117.961 120.500 0.139 0.000 2.709 226 R HA 0.444 4.784 4.340 0.000 0.000 0.270 226 R C -1.125 175.375 176.300 0.334 0.000 1.038 226 R CA -0.859 55.339 56.100 0.164 0.000 0.872 226 R CB 0.267 30.627 30.300 0.100 0.000 1.259 226 R HN -0.224 nan 8.270 nan 0.000 0.473 227 F N 0.968 120.945 119.950 0.045 0.000 2.403 227 F HA 0.570 5.097 4.527 0.000 0.000 0.320 227 F C 1.141 176.981 175.800 0.066 0.000 1.176 227 F CA -0.374 57.675 58.000 0.082 0.000 1.206 227 F CB 0.917 39.958 39.000 0.068 0.000 1.235 227 F HN 0.794 nan 8.300 nan 0.000 0.565 228 A N 1.608 124.562 122.820 0.223 0.000 2.286 228 A HA 0.474 4.795 4.320 0.000 0.000 0.286 228 A C -0.184 177.471 177.584 0.118 0.000 1.097 228 A CA -0.631 51.483 52.037 0.129 0.000 0.821 228 A CB 0.372 19.416 19.000 0.075 0.000 1.076 228 A HN 0.601 nan 8.150 nan 0.000 0.490 229 Q N 0.814 120.659 119.800 0.074 0.000 2.230 229 Q HA 0.269 4.609 4.340 0.000 0.000 0.248 229 Q C -1.678 174.330 176.000 0.013 0.000 0.915 229 Q CA -2.191 53.641 55.803 0.049 0.000 0.900 229 Q CB 0.897 29.657 28.738 0.037 0.000 1.229 229 Q HN 0.506 nan 8.270 nan 0.000 0.439 230 P HA -0.182 nan 4.420 nan 0.000 0.217 230 P C 0.305 177.533 177.300 -0.120 0.000 1.148 230 P CA 1.267 64.315 63.100 -0.086 0.000 0.828 230 P CB 0.523 32.166 31.700 -0.095 0.000 0.783 231 E N 0.443 120.606 120.200 -0.061 0.000 2.209 231 E HA -0.171 4.179 4.350 0.000 0.000 0.196 231 E C 1.825 178.414 176.600 -0.019 0.000 0.993 231 E CA 0.974 57.349 56.400 -0.041 0.000 0.819 231 E CB -0.791 28.909 29.700 -0.001 0.000 0.745 231 E HN 0.498 nan 8.360 nan 0.000 0.477 232 E N -0.498 119.698 120.200 -0.006 0.000 2.478 232 E HA -0.067 4.284 4.350 0.000 0.000 0.198 232 E C 1.091 177.708 176.600 0.030 0.000 1.046 232 E CA 0.393 56.804 56.400 0.019 0.000 0.870 232 E CB 0.081 29.799 29.700 0.031 0.000 0.818 232 E HN 0.262 nan 8.360 nan 0.000 0.527 233 M N -0.194 119.404 119.600 -0.003 0.000 2.510 233 M HA -0.004 4.476 4.480 0.000 0.000 0.256 233 M C 2.242 178.654 176.300 0.186 0.000 1.132 233 M CA 0.978 56.311 55.300 0.056 0.000 1.105 233 M CB -0.671 31.896 32.600 -0.055 0.000 1.375 233 M HN 0.097 nan 8.290 nan 0.000 0.477 234 T N -2.120 112.505 114.554 0.118 0.000 2.942 234 T HA 0.040 4.390 4.350 0.000 0.000 0.265 234 T C 1.989 176.809 174.700 0.200 0.000 1.062 234 T CA 1.236 63.481 62.100 0.241 0.000 1.139 234 T CB -0.803 68.150 68.868 0.141 0.000 0.883 234 T HN 0.367 nan 8.240 nan 0.000 0.468 235 G N 1.278 110.154 108.800 0.128 0.000 2.446 235 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 235 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 235 G C 1.617 176.574 174.900 0.094 0.000 1.168 235 G CA 1.132 46.293 45.100 0.101 0.000 0.771 235 G HN 0.563 nan 8.290 nan 0.000 0.551 236 Q N 0.665 120.517 119.800 0.087 0.000 2.124 236 Q HA 0.114 4.454 4.340 0.000 0.000 0.202 236 Q C 2.640 178.657 176.000 0.027 0.000 0.977 236 Q CA 1.920 57.746 55.803 0.039 0.000 0.850 236 Q CB -0.574 28.193 28.738 0.049 0.000 0.901 236 Q HN 0.390 nan 8.270 nan 0.000 0.429 237 A N 0.223 123.097 122.820 0.090 0.000 1.877 237 A HA -0.144 4.176 4.320 0.000 0.000 0.216 237 A C 2.134 179.752 177.584 0.056 0.000 1.186 237 A CA 1.502 53.546 52.037 0.013 0.000 0.620 237 A CB -0.774 18.203 19.000 -0.038 0.000 0.822 237 A HN 0.478 nan 8.150 nan 0.000 0.443 238 I N -0.743 119.917 120.570 0.150 0.000 2.208 238 I HA -0.256 3.915 4.170 0.000 0.000 0.245 238 I C 2.472 178.721 176.117 0.220 0.000 1.097 238 I CA 1.402 62.856 61.300 0.257 0.000 1.363 238 I CB -0.286 37.863 38.000 0.248 0.000 1.051 238 I HN 0.433 nan 8.210 nan 0.000 0.413 239 L N 0.806 122.109 121.223 0.133 0.000 2.017 239 L HA -0.197 4.144 4.340 0.000 0.000 0.208 239 L C 2.293 179.207 176.870 0.074 0.000 1.073 239 L CA 1.885 56.794 54.840 0.115 0.000 0.745 239 L CB -0.503 41.583 42.059 0.045 0.000 0.894 239 L HN 0.123 nan 8.230 nan 0.000 0.432 240 L N -1.119 120.099 121.223 -0.008 0.000 2.131 240 L HA -0.211 4.129 4.340 0.000 0.000 0.210 240 L C 2.400 179.278 176.870 0.013 0.000 1.092 240 L CA 1.054 55.861 54.840 -0.056 0.000 0.759 240 L CB -0.467 41.514 42.059 -0.129 0.000 0.903 240 L HN 0.320 nan 8.230 nan 0.000 0.435 241 L N -0.810 120.453 121.223 0.066 0.000 2.395 241 L HA -0.018 4.322 4.340 0.000 0.000 0.218 241 L C 1.612 178.599 176.870 0.195 0.000 1.130 241 L CA -0.071 54.819 54.840 0.084 0.000 0.826 241 L CB -0.286 41.783 42.059 0.017 0.000 0.941 241 L HN 0.301 nan 8.230 nan 0.000 0.451 242 S N -1.588 114.250 115.700 0.229 0.000 2.645 242 S HA 0.080 4.550 4.470 0.000 0.000 0.266 242 S C 0.689 175.326 174.600 0.061 0.000 1.258 242 S CA -0.714 57.593 58.200 0.178 0.000 0.990 242 S CB 1.057 64.343 63.200 0.144 0.000 0.967 242 S HN 0.064 nan 8.310 nan 0.000 0.556 243 D N -0.059 120.310 120.400 -0.052 0.000 2.371 243 D HA -0.023 4.617 4.640 0.000 0.000 0.221 243 D C 1.303 177.513 176.300 -0.150 0.000 0.986 243 D CA 0.791 54.715 54.000 -0.128 0.000 0.899 243 D CB -0.312 40.364 40.800 -0.207 0.000 0.902 243 D HN 0.621 nan 8.370 nan 0.000 0.530 244 H N 0.005 119.089 119.070 0.024 0.000 2.529 244 H HA 0.175 4.731 4.556 0.001 0.000 0.277 244 H C 1.212 176.580 175.328 0.067 0.000 0.999 244 H CA 0.660 56.749 56.048 0.070 0.000 1.256 244 H CB 0.419 30.279 29.762 0.164 0.000 1.402 244 H HN 0.049 nan 8.280 nan 0.000 0.566 245 A N 1.181 124.085 122.820 0.140 0.000 2.532 245 A HA 0.071 4.391 4.320 0.000 0.000 0.273 245 A C 1.934 179.563 177.584 0.075 0.000 1.342 245 A CA 0.123 52.212 52.037 0.087 0.000 0.929 245 A CB -0.652 18.366 19.000 0.031 0.000 1.051 245 A HN 0.364 nan 8.150 nan 0.000 0.521 246 T N -3.644 110.960 114.554 0.083 0.000 2.897 246 T HA -0.195 4.155 4.350 0.000 0.000 0.271 246 T C 1.169 175.960 174.700 0.151 0.000 1.084 246 T CA 1.435 63.585 62.100 0.083 0.000 1.123 246 T CB -0.437 68.471 68.868 0.067 0.000 0.865 246 T HN 0.450 nan 8.240 nan 0.000 0.496 247 Y N 1.234 121.549 120.300 0.025 0.000 2.607 247 Y HA 0.552 5.103 4.550 0.001 0.000 0.266 247 Y C 0.254 176.182 175.900 0.047 0.000 1.178 247 Y CA -1.420 56.699 58.100 0.032 0.000 1.226 247 Y CB 0.021 38.501 38.460 0.033 0.000 1.144 247 Y HN 0.171 nan 8.280 nan 0.000 0.528 248 M N 0.777 120.408 119.600 0.052 0.000 2.072 248 M HA 0.369 4.849 4.480 0.000 0.000 0.331 248 M C -0.469 175.847 176.300 0.027 0.000 1.004 248 M CA -0.103 55.227 55.300 0.051 0.000 0.952 248 M CB 1.642 34.267 32.600 0.042 0.000 1.511 248 M HN -0.030 nan 8.290 nan 0.000 0.422 249 T N 1.253 115.813 114.554 0.010 0.000 3.012 249 T HA 0.582 4.932 4.350 0.000 0.000 0.330 249 T C 0.524 175.222 174.700 -0.002 0.000 1.321 249 T CA 0.584 62.690 62.100 0.010 0.000 1.067 249 T CB 1.539 70.393 68.868 -0.024 0.000 1.235 249 T HN 0.950 nan 8.240 nan 0.000 0.479 250 G N 1.996 110.798 108.800 0.003 0.000 2.179 250 G HA2 -0.124 3.837 3.960 0.000 0.000 0.260 250 G HA3 -0.124 3.837 3.960 0.000 0.000 0.260 250 G C 0.606 175.475 174.900 -0.051 0.000 0.977 250 G CA 0.394 45.473 45.100 -0.035 0.000 0.641 250 G HN 1.206 nan 8.290 nan 0.000 0.533 251 G N -0.619 108.177 108.800 -0.006 0.000 2.504 251 G HA2 0.575 4.535 3.960 0.000 0.000 0.288 251 G HA3 0.575 4.535 3.960 0.000 0.000 0.288 251 G C -0.418 174.288 174.900 -0.324 0.000 1.182 251 G CA 0.292 45.281 45.100 -0.186 0.000 0.894 251 G HN 0.559 nan 8.290 nan 0.000 0.521 252 E N -0.303 119.502 120.200 -0.660 0.000 2.218 252 E HA 0.429 4.780 4.350 0.000 0.000 0.263 252 E C -1.632 174.357 176.600 -1.018 0.000 0.879 252 E CA -0.714 55.290 56.400 -0.660 0.000 0.762 252 E CB 1.148 30.500 29.700 -0.580 0.000 1.166 252 E HN 0.423 nan 8.360 nan 0.000 0.415 253 Y N 3.945 124.001 120.300 -0.407 0.000 2.356 253 Y HA 0.353 4.903 4.550 0.000 0.000 0.334 253 Y C -0.601 175.121 175.900 -0.295 0.000 0.958 253 Y CA -0.740 57.204 58.100 -0.261 0.000 1.196 253 Y CB 0.713 39.109 38.460 -0.105 0.000 1.137 253 Y HN 0.417 nan 8.280 nan 0.000 0.485 254 F N 3.907 123.891 119.950 0.057 0.000 2.384 254 F HA 0.481 5.009 4.527 0.000 0.000 0.338 254 F C 0.383 176.210 175.800 0.045 0.000 1.103 254 F CA -0.552 57.465 58.000 0.027 0.000 1.157 254 F CB 0.838 39.826 39.000 -0.021 0.000 1.167 254 F HN 0.276 nan 8.300 nan 0.000 0.529 255 I N 3.134 123.838 120.570 0.223 0.000 2.782 255 I HA 0.121 4.292 4.170 0.000 0.000 0.279 255 I C -0.476 175.700 176.117 0.098 0.000 1.247 255 I CA -0.205 61.176 61.300 0.135 0.000 1.062 255 I CB 0.569 38.637 38.000 0.112 0.000 1.421 255 I HN 0.590 nan 8.210 nan 0.000 0.558 256 D N 2.077 122.524 120.400 0.078 0.000 2.433 256 D HA 0.094 4.735 4.640 0.000 0.000 0.211 256 D C 1.328 177.628 176.300 0.000 0.000 1.114 256 D CA 0.278 54.287 54.000 0.015 0.000 0.837 256 D CB 0.767 41.546 40.800 -0.034 0.000 0.984 256 D HN 0.529 nan 8.370 nan 0.000 0.505 257 G N 0.364 109.173 108.800 0.015 0.000 2.168 257 G HA2 -0.157 3.803 3.960 0.000 0.000 0.257 257 G HA3 -0.157 3.803 3.960 0.000 0.000 0.257 257 G C 1.214 176.099 174.900 -0.024 0.000 0.997 257 G CA 0.647 45.758 45.100 0.018 0.000 0.708 257 G HN 1.409 nan 8.290 nan 0.000 0.520 258 G N -1.318 107.435 108.800 -0.077 0.000 2.175 258 G HA2 -0.214 3.747 3.960 0.000 0.000 0.244 258 G HA3 -0.214 3.747 3.960 0.000 0.000 0.244 258 G C 0.942 175.694 174.900 -0.246 0.000 0.982 258 G CA 1.320 46.311 45.100 -0.182 0.000 0.641 258 G HN 1.475 nan 8.290 nan 0.000 0.527 259 Q N 0.373 120.101 119.800 -0.119 0.000 2.152 259 Q HA 0.078 4.418 4.340 0.000 0.000 0.206 259 Q C 2.416 178.346 176.000 -0.116 0.000 0.985 259 Q CA 2.109 57.878 55.803 -0.057 0.000 0.863 259 Q CB -0.388 28.356 28.738 0.010 0.000 0.904 259 Q HN 0.695 nan 8.270 nan 0.000 0.422 260 L N -0.186 120.921 121.223 -0.193 0.000 2.551 260 L HA -0.006 4.334 4.340 0.000 0.000 0.228 260 L C 1.857 178.601 176.870 -0.211 0.000 1.153 260 L CA 0.112 54.822 54.840 -0.217 0.000 0.851 260 L CB -0.270 41.571 42.059 -0.364 0.000 0.959 260 L HN 0.283 nan 8.230 nan 0.000 0.451 261 I N -1.414 118.965 120.570 -0.319 0.000 2.315 261 I HA -0.191 3.980 4.170 0.000 0.000 0.248 261 I C 1.158 177.146 176.117 -0.215 0.000 1.117 261 I CA 1.095 62.162 61.300 -0.389 0.000 1.404 261 I CB -0.062 37.508 38.000 -0.717 0.000 1.071 261 I HN 0.228 nan 8.210 nan 0.000 0.419 262 W N 0.000 121.284 121.300 -0.027 0.000 2.388 262 W HA 0.000 4.660 4.660 0.000 0.000 0.303 262 W CA 0.000 57.336 57.345 -0.014 0.000 1.226 262 W CB 0.000 29.459 29.460 -0.002 0.000 1.126 262 W HN 0.000 nan 8.180 nan 0.000 0.535