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 1w2h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLIAIEGVDG AGKRTLVEKL SGAFRAAGRS VATLAFPRYG QSVAADIAAE DATA SEQUENCE ALHGEHGDLA SSVYAMATLF ALDRAGAVHT IQGLCRGYDV VILDRYVASN DATA SEQUENCE AAYSAARLHE NAAGKAAAWV QRIEFARLGL PKPDWQVLLA VSAELAGERX DATA SEQUENCE XXXXXXXXXX XXXXXXXDAE LQQRTGAVYA ELAAQGWGGR WLVVGADVDP DATA SEQUENCE GRLAATLAP 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 0.000 176.259 176.300 -0.069 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.038 0.000 1.302 2 L N 6.132 127.326 121.223 -0.048 0.000 2.287 2 L HA 0.748 5.088 4.340 -0.000 0.000 0.287 2 L C -1.664 175.181 176.870 -0.043 0.000 1.022 2 L CA -0.135 54.658 54.840 -0.078 0.000 0.814 2 L CB 1.407 43.408 42.059 -0.096 0.000 1.217 2 L HN 0.700 nan 8.230 nan 0.000 0.420 3 I N 4.928 125.462 120.570 -0.060 0.000 2.436 3 I HA 0.648 4.818 4.170 -0.000 0.000 0.289 3 I C -0.267 175.816 176.117 -0.056 0.000 1.010 3 I CA -0.697 60.603 61.300 -0.001 0.000 1.098 3 I CB 1.954 39.979 38.000 0.041 0.000 1.266 3 I HN 0.750 nan 8.210 nan 0.000 0.434 4 A N 7.529 130.327 122.820 -0.036 0.000 2.304 4 A HA 0.766 5.086 4.320 -0.000 0.000 0.323 4 A C -0.686 176.903 177.584 0.008 0.000 1.195 4 A CA -0.491 51.538 52.037 -0.015 0.000 0.826 4 A CB 0.786 19.830 19.000 0.074 0.000 1.184 4 A HN 0.512 nan 8.150 nan 0.000 0.496 5 I N 2.754 123.347 120.570 0.040 0.000 2.339 5 I HA 0.386 4.556 4.170 -0.000 0.000 0.290 5 I C -0.013 176.143 176.117 0.065 0.000 0.994 5 I CA -0.183 61.139 61.300 0.036 0.000 1.191 5 I CB 0.930 38.949 38.000 0.031 0.000 1.343 5 I HN 0.631 nan 8.210 nan 0.000 0.458 6 E N 3.721 123.943 120.200 0.037 0.000 2.281 6 E HA 0.872 5.222 4.350 -0.000 0.000 0.262 6 E C -0.069 176.398 176.600 -0.221 0.000 0.933 6 E CA -0.753 55.653 56.400 0.011 0.000 0.809 6 E CB 3.034 32.826 29.700 0.152 0.000 1.242 6 E HN 0.792 nan 8.360 nan 0.000 0.418 7 G N -0.634 107.896 108.800 -0.450 0.000 2.350 7 G HA2 0.220 4.179 3.960 -0.000 0.000 0.304 7 G HA3 0.220 4.179 3.960 -0.000 0.000 0.304 7 G C -0.482 174.401 174.900 -0.029 0.000 1.421 7 G CA -0.387 44.435 45.100 -0.465 0.000 0.934 7 G HN 0.438 nan 8.290 nan 0.000 0.632 8 V N -1.428 118.516 119.914 0.050 0.000 3.319 8 V HA 0.531 4.651 4.120 -0.000 0.000 0.303 8 V C 0.177 176.384 176.094 0.189 0.000 1.094 8 V CA -0.598 61.827 62.300 0.208 0.000 1.106 8 V CB 0.866 32.757 31.823 0.112 0.000 1.099 8 V HN 0.632 nan 8.190 nan 0.000 0.476 9 D N 1.444 121.981 120.400 0.229 0.000 2.425 9 D HA 0.418 5.058 4.640 -0.000 0.000 0.247 9 D C 1.157 177.514 176.300 0.095 0.000 1.147 9 D CA 1.630 55.719 54.000 0.149 0.000 0.879 9 D CB 1.013 41.897 40.800 0.138 0.000 1.179 9 D HN 1.364 nan 8.370 nan 0.000 0.456 10 G N 1.830 110.673 108.800 0.071 0.000 2.175 10 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.244 10 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.244 10 G C 1.136 176.058 174.900 0.036 0.000 0.982 10 G CA 0.519 45.648 45.100 0.048 0.000 0.641 10 G HN 0.662 nan 8.290 nan 0.000 0.527 11 A N -0.051 122.791 122.820 0.037 0.000 2.015 11 A HA 0.468 4.788 4.320 -0.000 0.000 0.219 11 A C 2.660 180.251 177.584 0.011 0.000 1.163 11 A CA 2.499 54.546 52.037 0.016 0.000 0.646 11 A CB -0.466 18.534 19.000 -0.000 0.000 0.806 11 A HN 2.536 nan 8.150 nan 0.000 0.448 12 G N -1.359 107.453 108.800 0.018 0.000 2.151 12 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.156 12 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.156 12 G C 0.670 175.578 174.900 0.013 0.000 1.017 12 G CA 0.496 45.605 45.100 0.014 0.000 0.686 12 G HN 0.457 nan 8.290 nan 0.000 0.503 13 K N -0.218 120.194 120.400 0.021 0.000 2.026 13 K HA -0.083 4.237 4.320 -0.000 0.000 0.208 13 K C 2.705 179.317 176.600 0.021 0.000 1.048 13 K CA 1.455 57.755 56.287 0.022 0.000 0.929 13 K CB -0.125 32.397 32.500 0.037 0.000 0.713 13 K HN 0.168 nan 8.250 nan 0.000 0.439 14 R N 0.716 121.231 120.500 0.025 0.000 2.096 14 R HA -0.129 4.211 4.340 -0.000 0.000 0.240 14 R C 2.407 178.714 176.300 0.011 0.000 1.139 14 R CA 2.213 58.325 56.100 0.019 0.000 0.952 14 R CB -1.193 29.121 30.300 0.024 0.000 0.854 14 R HN 0.442 nan 8.270 nan 0.000 0.436 15 T N 1.114 115.675 114.554 0.010 0.000 2.737 15 T HA -0.084 4.266 4.350 -0.000 0.000 0.265 15 T C 1.742 176.443 174.700 0.001 0.000 1.038 15 T CA 1.412 63.515 62.100 0.005 0.000 1.144 15 T CB -0.408 68.463 68.868 0.004 0.000 0.866 15 T HN 0.250 nan 8.240 nan 0.000 0.434 16 L N 1.500 122.724 121.223 0.001 0.000 2.131 16 L HA -0.006 4.334 4.340 -0.000 0.000 0.210 16 L C 2.292 179.164 176.870 0.002 0.000 1.092 16 L CA 1.319 56.157 54.840 -0.004 0.000 0.759 16 L CB -0.747 41.309 42.059 -0.004 0.000 0.903 16 L HN 0.057 nan 8.230 nan 0.000 0.435 17 V N -0.074 119.844 119.914 0.008 0.000 2.261 17 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 17 V C 2.682 178.785 176.094 0.015 0.000 1.047 17 V CA 1.954 64.262 62.300 0.013 0.000 1.015 17 V CB -0.659 31.166 31.823 0.004 0.000 0.642 17 V HN 0.462 nan 8.190 nan 0.000 0.446 18 E N 0.321 120.525 120.200 0.007 0.000 2.058 18 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 18 E C 2.231 178.837 176.600 0.009 0.000 0.997 18 E CA 1.312 57.717 56.400 0.008 0.000 0.801 18 E CB -0.330 29.372 29.700 0.003 0.000 0.746 18 E HN 0.604 nan 8.360 nan 0.000 0.450 19 K N 0.431 120.829 120.400 -0.002 0.000 2.026 19 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 19 K C 2.268 178.851 176.600 -0.027 0.000 1.048 19 K CA 0.922 57.199 56.287 -0.017 0.000 0.929 19 K CB -0.340 32.143 32.500 -0.027 0.000 0.713 19 K HN 0.011 nan 8.250 nan 0.000 0.439 20 L N 1.415 122.628 121.223 -0.017 0.000 2.083 20 L HA -0.145 4.194 4.340 -0.000 0.000 0.209 20 L C 2.076 178.995 176.870 0.082 0.000 1.083 20 L CA 1.729 56.555 54.840 -0.024 0.000 0.752 20 L CB -0.517 41.561 42.059 0.032 0.000 0.899 20 L HN 0.003 nan 8.230 nan 0.000 0.433 21 S N -0.223 115.546 115.700 0.115 0.000 2.356 21 S HA -0.117 4.353 4.470 -0.000 0.000 0.223 21 S C 1.911 176.581 174.600 0.117 0.000 1.032 21 S CA 1.118 59.410 58.200 0.153 0.000 1.005 21 S CB -0.991 62.253 63.200 0.073 0.000 0.867 21 S HN 0.699 nan 8.310 nan 0.000 0.449 22 G N 1.262 110.092 108.800 0.050 0.000 2.440 22 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.218 22 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.218 22 G C 1.543 176.448 174.900 0.009 0.000 1.154 22 G CA 1.008 46.124 45.100 0.027 0.000 0.767 22 G HN 0.581 nan 8.290 nan 0.000 0.552 23 A N 0.268 123.062 122.820 -0.044 0.000 1.898 23 A HA 0.168 4.488 4.320 -0.000 0.000 0.216 23 A C 2.205 179.724 177.584 -0.108 0.000 1.181 23 A CA 1.174 53.136 52.037 -0.124 0.000 0.620 23 A CB -0.538 18.312 19.000 -0.250 0.000 0.819 23 A HN 0.335 nan 8.150 nan 0.000 0.442 24 F N -0.199 119.739 119.950 -0.019 0.000 2.171 24 F HA -0.167 4.360 4.527 -0.000 0.000 0.300 24 F C 2.667 178.467 175.800 0.000 0.000 1.090 24 F CA 1.503 59.496 58.000 -0.011 0.000 1.293 24 F CB -0.080 38.916 39.000 -0.008 0.000 1.013 24 F HN 0.124 nan 8.300 nan 0.000 0.486 25 R N -0.025 120.589 120.500 0.190 0.000 2.075 25 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 25 R C 2.441 178.784 176.300 0.072 0.000 1.126 25 R CA 1.138 57.307 56.100 0.116 0.000 0.963 25 R CB -0.749 29.604 30.300 0.088 0.000 0.858 25 R HN 0.233 nan 8.270 nan 0.000 0.435 26 A N 1.132 123.979 122.820 0.045 0.000 2.024 26 A HA -0.092 4.228 4.320 -0.000 0.000 0.220 26 A C 2.087 179.684 177.584 0.021 0.000 1.164 26 A CA 1.687 53.735 52.037 0.019 0.000 0.643 26 A CB -0.440 18.557 19.000 -0.006 0.000 0.806 26 A HN 0.392 nan 8.150 nan 0.000 0.451 27 A N -1.610 121.233 122.820 0.038 0.000 2.278 27 A HA 0.440 4.760 4.320 -0.000 0.000 0.212 27 A C 1.519 179.141 177.584 0.063 0.000 1.213 27 A CA 0.973 53.036 52.037 0.043 0.000 0.840 27 A CB -1.029 17.999 19.000 0.046 0.000 0.866 27 A HN 1.903 nan 8.150 nan 0.000 0.489 28 G N -0.550 108.287 108.800 0.062 0.000 2.204 28 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.244 28 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.244 28 G C -0.023 174.913 174.900 0.059 0.000 1.062 28 G CA 0.190 45.320 45.100 0.051 0.000 0.798 28 G HN 0.632 nan 8.290 nan 0.000 0.496 29 R N -0.225 120.327 120.500 0.087 0.000 2.744 29 R HA 0.646 4.986 4.340 -0.000 0.000 0.279 29 R C 0.345 176.688 176.300 0.071 0.000 0.977 29 R CA -0.132 56.010 56.100 0.070 0.000 0.906 29 R CB 1.644 31.996 30.300 0.086 0.000 1.197 29 R HN 0.420 nan 8.270 nan 0.000 0.463 30 S N 0.531 116.260 115.700 0.049 0.000 2.584 30 S HA 0.569 5.039 4.470 -0.000 0.000 0.273 30 S C -0.141 174.580 174.600 0.202 0.000 1.311 30 S CA -0.668 57.600 58.200 0.113 0.000 1.034 30 S CB 1.506 64.706 63.200 -0.000 0.000 0.939 30 S HN 0.238 nan 8.310 nan 0.000 0.513 31 V N 1.172 121.251 119.914 0.275 0.000 2.733 31 V HA 0.796 4.916 4.120 -0.000 0.000 0.306 31 V C -0.144 175.889 176.094 -0.101 0.000 1.084 31 V CA -0.639 61.716 62.300 0.091 0.000 0.905 31 V CB 1.502 33.350 31.823 0.042 0.000 1.010 31 V HN 1.265 nan 8.190 nan 0.000 0.424 32 A N 2.910 125.471 122.820 -0.432 0.000 2.374 32 A HA 1.003 5.323 4.320 -0.000 0.000 0.317 32 A C -0.101 177.280 177.584 -0.337 0.000 1.094 32 A CA -0.283 51.365 52.037 -0.648 0.000 0.765 32 A CB 1.960 20.184 19.000 -1.293 0.000 1.268 32 A HN 1.050 nan 8.150 nan 0.000 0.438 33 T N -0.967 113.437 114.554 -0.250 0.000 2.916 33 T HA 0.766 5.115 4.350 -0.000 0.000 0.292 33 T C -1.032 173.555 174.700 -0.188 0.000 1.064 33 T CA -0.670 61.323 62.100 -0.178 0.000 1.011 33 T CB 1.395 70.194 68.868 -0.115 0.000 1.152 33 T HN 1.450 nan 8.240 nan 0.000 0.510 34 L N 0.839 121.944 121.223 -0.196 0.000 2.513 34 L HA 0.831 5.171 4.340 -0.000 0.000 0.261 34 L C -1.132 175.526 176.870 -0.354 0.000 0.945 34 L CA -0.549 54.121 54.840 -0.283 0.000 0.848 34 L CB 1.772 43.644 42.059 -0.312 0.000 1.334 34 L HN 1.234 nan 8.230 nan 0.000 0.407 35 A N 3.348 125.922 122.820 -0.410 0.000 2.340 35 A HA 0.895 5.215 4.320 -0.000 0.000 0.331 35 A C -1.557 175.695 177.584 -0.554 0.000 1.140 35 A CA -0.302 51.534 52.037 -0.335 0.000 0.801 35 A CB 0.801 19.718 19.000 -0.138 0.000 1.234 35 A HN 0.490 nan 8.150 nan 0.000 0.469 36 F N 0.827 120.774 119.950 -0.004 0.000 2.551 36 F HA 0.567 5.094 4.527 -0.000 0.000 0.316 36 F C -2.285 173.447 175.800 -0.113 0.000 1.089 36 F CA -2.171 55.801 58.000 -0.046 0.000 0.915 36 F CB 2.060 41.078 39.000 0.030 0.000 1.186 36 F HN 0.297 nan 8.300 nan 0.000 0.456 37 P HA 0.243 nan 4.420 nan 0.000 0.272 37 P C -0.611 176.472 177.300 -0.362 0.000 1.223 37 P CA -0.498 62.494 63.100 -0.181 0.000 0.784 37 P CB 0.552 31.963 31.700 -0.482 0.000 0.923 38 R N 2.179 122.614 120.500 -0.107 0.000 4.164 38 R HA 0.151 4.491 4.340 -0.000 0.000 0.195 38 R C -0.196 176.073 176.300 -0.051 0.000 1.712 38 R CA -0.231 55.811 56.100 -0.097 0.000 1.457 38 R CB -0.909 29.392 30.300 0.001 0.000 1.387 38 R HN 0.558 nan 8.270 nan 0.000 0.785 39 Y N 0.317 120.665 120.300 0.080 0.000 2.810 39 Y HA -0.077 4.473 4.550 -0.000 0.000 0.332 39 Y C 1.877 177.797 175.900 0.035 0.000 1.243 39 Y CA 1.075 59.212 58.100 0.062 0.000 1.537 39 Y CB 0.504 38.996 38.460 0.055 0.000 1.265 39 Y HN 0.713 nan 8.280 nan 0.000 0.572 40 G N 2.019 110.935 108.800 0.193 0.000 2.205 40 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.261 40 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.261 40 G C 0.703 175.646 174.900 0.071 0.000 0.980 40 G CA 0.593 45.757 45.100 0.107 0.000 0.632 40 G HN 0.666 nan 8.290 nan 0.000 0.533 41 Q N -0.429 119.412 119.800 0.069 0.000 2.246 41 Q HA 0.377 4.716 4.340 -0.000 0.000 0.222 41 Q C 0.654 176.682 176.000 0.047 0.000 0.851 41 Q CA 0.830 56.660 55.803 0.045 0.000 0.945 41 Q CB 1.093 29.848 28.738 0.029 0.000 1.122 41 Q HN 0.914 nan 8.270 nan 0.000 0.508 42 S N -1.399 114.334 115.700 0.056 0.000 2.543 42 S HA 0.201 4.671 4.470 -0.000 0.000 0.273 42 S C 0.618 175.244 174.600 0.043 0.000 1.152 42 S CA -0.527 57.701 58.200 0.047 0.000 0.910 42 S CB 1.300 64.533 63.200 0.056 0.000 1.105 42 S HN 0.013 nan 8.310 nan 0.000 0.465 43 V N 0.944 120.873 119.914 0.025 0.000 2.407 43 V HA 0.057 4.177 4.120 -0.000 0.000 0.248 43 V C 2.614 178.705 176.094 -0.005 0.000 1.055 43 V CA 1.989 64.297 62.300 0.013 0.000 1.049 43 V CB -1.865 29.956 31.823 -0.004 0.000 0.662 43 V HN 1.186 nan 8.190 nan 0.000 0.455 44 A N 0.991 123.800 122.820 -0.017 0.000 1.883 44 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 44 A C 2.531 180.074 177.584 -0.068 0.000 1.186 44 A CA 2.799 54.803 52.037 -0.056 0.000 0.624 44 A CB -1.212 17.759 19.000 -0.048 0.000 0.822 44 A HN 0.999 nan 8.150 nan 0.000 0.444 45 A N -0.269 122.546 122.820 -0.007 0.000 1.898 45 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 45 A C 1.760 179.438 177.584 0.156 0.000 1.181 45 A CA 1.868 53.920 52.037 0.025 0.000 0.620 45 A CB -0.536 18.463 19.000 -0.002 0.000 0.819 45 A HN 0.462 nan 8.150 nan 0.000 0.442 46 D N -0.078 120.413 120.400 0.151 0.000 2.144 46 D HA -0.056 4.583 4.640 -0.000 0.000 0.200 46 D C 1.831 178.216 176.300 0.142 0.000 0.978 46 D CA 0.897 55.007 54.000 0.183 0.000 0.833 46 D CB -0.259 40.615 40.800 0.124 0.000 0.961 46 D HN 0.522 nan 8.370 nan 0.000 0.470 47 I N 0.966 121.576 120.570 0.066 0.000 2.353 47 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 47 I C 2.434 178.599 176.117 0.080 0.000 1.119 47 I CA 0.674 61.998 61.300 0.040 0.000 1.417 47 I CB -0.162 37.733 38.000 -0.174 0.000 1.078 47 I HN -0.088 nan 8.210 nan 0.000 0.421 48 A N 1.032 123.836 122.820 -0.026 0.000 1.883 48 A HA -0.213 4.106 4.320 -0.000 0.000 0.217 48 A C 2.570 180.235 177.584 0.134 0.000 1.186 48 A CA 2.044 54.016 52.037 -0.107 0.000 0.624 48 A CB -0.906 17.757 19.000 -0.561 0.000 0.822 48 A HN 0.422 nan 8.150 nan 0.000 0.444 49 A N -0.197 122.782 122.820 0.264 0.000 1.883 49 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 49 A C 1.915 179.643 177.584 0.240 0.000 1.186 49 A CA 1.848 54.068 52.037 0.304 0.000 0.624 49 A CB -0.636 18.484 19.000 0.201 0.000 0.822 49 A HN 0.648 nan 8.150 nan 0.000 0.444 50 E N -0.251 120.045 120.200 0.160 0.000 2.077 50 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 50 E C 2.288 178.971 176.600 0.138 0.000 0.989 50 E CA 0.962 57.422 56.400 0.100 0.000 0.800 50 E CB -0.321 29.436 29.700 0.096 0.000 0.746 50 E HN 0.620 nan 8.360 nan 0.000 0.452 51 A N 1.186 124.150 122.820 0.240 0.000 1.940 51 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 51 A C 2.135 179.802 177.584 0.137 0.000 1.176 51 A CA 1.075 53.232 52.037 0.199 0.000 0.631 51 A CB -0.600 18.511 19.000 0.185 0.000 0.814 51 A HN 0.168 nan 8.150 nan 0.000 0.446 52 L N -1.458 119.871 121.223 0.176 0.000 2.465 52 L HA -0.095 4.245 4.340 -0.000 0.000 0.224 52 L C 1.304 178.193 176.870 0.031 0.000 1.145 52 L CA 0.740 55.655 54.840 0.125 0.000 0.834 52 L CB -0.370 41.791 42.059 0.170 0.000 0.944 52 L HN 0.462 nan 8.230 nan 0.000 0.451 53 H N -0.671 118.410 119.070 0.018 0.000 2.507 53 H HA 0.255 4.811 4.556 -0.000 0.000 0.294 53 H C 1.295 176.609 175.328 -0.024 0.000 1.064 53 H CA 0.319 56.363 56.048 -0.007 0.000 1.138 53 H CB 0.338 30.086 29.762 -0.023 0.000 1.515 53 H HN 0.236 nan 8.280 nan 0.000 0.547 54 G N 0.270 109.100 108.800 0.051 0.000 2.132 54 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.234 54 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.234 54 G C 0.124 175.009 174.900 -0.025 0.000 0.989 54 G CA -0.075 45.033 45.100 0.013 0.000 0.676 54 G HN 0.446 nan 8.290 nan 0.000 0.522 55 E N -0.457 119.698 120.200 -0.075 0.000 2.239 55 E HA 0.541 4.891 4.350 -0.000 0.000 0.261 55 E C 0.435 176.913 176.600 -0.204 0.000 1.016 55 E CA -0.935 55.309 56.400 -0.261 0.000 0.882 55 E CB 0.514 29.884 29.700 -0.549 0.000 1.190 55 E HN 0.373 nan 8.360 nan 0.000 0.415 56 H N -0.233 118.848 119.070 0.019 0.000 2.819 56 H HA -0.190 4.366 4.556 -0.000 0.000 0.323 56 H C 0.908 176.243 175.328 0.011 0.000 1.243 56 H CA 0.640 56.695 56.048 0.012 0.000 1.163 56 H CB -2.124 27.644 29.762 0.009 0.000 1.493 56 H HN 0.968 nan 8.280 nan 0.000 0.434 57 G N 1.504 110.353 108.800 0.082 0.000 2.698 57 G HA2 -0.445 3.515 3.960 -0.000 0.000 0.337 57 G HA3 -0.445 3.515 3.960 -0.000 0.000 0.337 57 G C 0.894 175.824 174.900 0.051 0.000 1.286 57 G CA 1.474 46.606 45.100 0.054 0.000 1.000 57 G HN 0.623 nan 8.290 nan 0.000 0.547 58 D N 0.914 121.340 120.400 0.044 0.000 2.325 58 D HA 0.215 4.855 4.640 -0.000 0.000 0.225 58 D C 2.192 178.517 176.300 0.041 0.000 1.096 58 D CA 0.514 54.535 54.000 0.036 0.000 0.844 58 D CB 0.042 40.856 40.800 0.024 0.000 0.925 58 D HN 0.482 nan 8.370 nan 0.000 0.513 59 L N 0.558 121.816 121.223 0.057 0.000 1.990 59 L HA -0.249 4.091 4.340 -0.000 0.000 0.213 59 L C 2.309 179.208 176.870 0.048 0.000 1.072 59 L CA 1.857 56.727 54.840 0.051 0.000 0.755 59 L CB -0.365 41.735 42.059 0.069 0.000 0.889 59 L HN 0.188 nan 8.230 nan 0.000 0.432 60 A N -0.763 122.094 122.820 0.061 0.000 2.070 60 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 60 A C 2.333 179.949 177.584 0.053 0.000 1.159 60 A CA 1.650 53.723 52.037 0.060 0.000 0.656 60 A CB -0.695 18.345 19.000 0.066 0.000 0.800 60 A HN 0.675 nan 8.150 nan 0.000 0.453 61 S N -0.858 114.868 115.700 0.043 0.000 2.507 61 S HA 0.030 4.499 4.470 -0.000 0.000 0.235 61 S C 0.969 175.593 174.600 0.039 0.000 0.988 61 S CA 0.756 58.978 58.200 0.037 0.000 0.944 61 S CB -0.469 62.747 63.200 0.027 0.000 0.762 61 S HN 0.495 nan 8.310 nan 0.000 0.526 62 S N 0.531 116.256 115.700 0.042 0.000 2.422 62 S HA 0.452 4.921 4.470 -0.000 0.000 0.308 62 S C 0.986 175.625 174.600 0.066 0.000 1.097 62 S CA -0.774 57.456 58.200 0.049 0.000 1.099 62 S CB 1.119 64.343 63.200 0.039 0.000 0.976 62 S HN 0.163 nan 8.310 nan 0.000 0.471 63 V N 6.021 125.982 119.914 0.079 0.000 2.287 63 V HA -0.160 3.959 4.120 -0.000 0.000 0.248 63 V C 1.607 177.689 176.094 -0.021 0.000 1.053 63 V CA 1.916 64.239 62.300 0.039 0.000 1.027 63 V CB -1.048 30.785 31.823 0.016 0.000 0.646 63 V HN 0.956 nan 8.190 nan 0.000 0.447 64 Y N 0.374 120.580 120.300 -0.156 0.000 2.421 64 Y HA -0.021 4.529 4.550 -0.000 0.000 0.292 64 Y C 2.392 178.249 175.900 -0.071 0.000 1.136 64 Y CA 0.896 58.838 58.100 -0.263 0.000 1.255 64 Y CB -0.755 37.425 38.460 -0.466 0.000 0.991 64 Y HN 0.195 nan 8.280 nan 0.000 0.552 65 A N -0.510 122.370 122.820 0.101 0.000 1.897 65 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 65 A C 2.166 179.768 177.584 0.030 0.000 1.181 65 A CA 1.398 53.474 52.037 0.066 0.000 0.620 65 A CB -0.456 18.566 19.000 0.037 0.000 0.821 65 A HN 0.210 nan 8.150 nan 0.000 0.443 66 M N -0.116 119.502 119.600 0.030 0.000 2.117 66 M HA -0.076 4.404 4.480 -0.000 0.000 0.262 66 M C 2.510 178.851 176.300 0.068 0.000 1.065 66 M CA 1.551 56.847 55.300 -0.006 0.000 1.114 66 M CB -1.617 31.055 32.600 0.120 0.000 1.361 66 M HN 0.472 nan 8.290 nan 0.000 0.408 67 A N -0.269 122.654 122.820 0.172 0.000 1.908 67 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 67 A C 2.339 180.082 177.584 0.265 0.000 1.181 67 A CA 2.346 54.547 52.037 0.274 0.000 0.627 67 A CB -1.183 17.932 19.000 0.192 0.000 0.818 67 A HN 0.493 nan 8.150 nan 0.000 0.445 68 T N 0.474 115.176 114.554 0.247 0.000 2.746 68 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 68 T C 1.799 176.525 174.700 0.043 0.000 1.039 68 T CA 1.391 63.613 62.100 0.203 0.000 1.142 68 T CB -0.378 68.623 68.868 0.221 0.000 0.866 68 T HN 0.372 nan 8.240 nan 0.000 0.444 69 L N -0.280 120.902 121.223 -0.069 0.000 2.012 69 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 69 L C 2.278 179.021 176.870 -0.210 0.000 1.073 69 L CA 1.608 56.325 54.840 -0.205 0.000 0.748 69 L CB -0.618 41.213 42.059 -0.380 0.000 0.891 69 L HN 0.282 nan 8.230 nan 0.000 0.431 70 F N -0.407 119.538 119.950 -0.008 0.000 2.293 70 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 70 F C 2.540 178.278 175.800 -0.103 0.000 1.086 70 F CA 0.709 58.678 58.000 -0.051 0.000 1.375 70 F CB -0.413 38.553 39.000 -0.056 0.000 1.045 70 F HN 0.039 nan 8.300 nan 0.000 0.516 71 A N 0.274 123.133 122.820 0.064 0.000 1.897 71 A HA -0.052 4.268 4.320 -0.000 0.000 0.215 71 A C 2.131 179.677 177.584 -0.064 0.000 1.181 71 A CA 0.949 52.951 52.037 -0.057 0.000 0.620 71 A CB -0.925 18.027 19.000 -0.081 0.000 0.821 71 A HN 0.359 nan 8.150 nan 0.000 0.443 72 L N -0.263 120.941 121.223 -0.032 0.000 2.131 72 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 72 L C 2.344 179.208 176.870 -0.010 0.000 1.092 72 L CA 1.640 56.465 54.840 -0.026 0.000 0.759 72 L CB -0.545 41.501 42.059 -0.023 0.000 0.903 72 L HN 0.489 nan 8.230 nan 0.000 0.435 73 D N 0.334 120.734 120.400 -0.000 0.000 2.097 73 D HA -0.193 4.447 4.640 -0.000 0.000 0.195 73 D C 2.307 178.644 176.300 0.061 0.000 0.989 73 D CA 1.449 55.479 54.000 0.050 0.000 0.827 73 D CB 0.097 40.952 40.800 0.093 0.000 0.966 73 D HN 0.063 nan 8.370 nan 0.000 0.456 74 R N -0.181 120.270 120.500 -0.081 0.000 2.092 74 R HA 0.020 4.360 4.340 -0.000 0.000 0.231 74 R C 2.384 178.666 176.300 -0.030 0.000 1.119 74 R CA 1.019 56.996 56.100 -0.205 0.000 0.970 74 R CB -0.324 29.685 30.300 -0.485 0.000 0.864 74 R HN 0.214 nan 8.270 nan 0.000 0.440 75 A N 0.586 123.385 122.820 -0.035 0.000 1.908 75 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 75 A C 2.232 179.845 177.584 0.048 0.000 1.181 75 A CA 1.851 53.888 52.037 -0.001 0.000 0.627 75 A CB -0.997 17.993 19.000 -0.018 0.000 0.818 75 A HN 0.480 nan 8.150 nan 0.000 0.445 76 G N -1.649 107.187 108.800 0.060 0.000 2.776 76 G HA2 0.243 4.203 3.960 -0.000 0.000 0.209 76 G HA3 0.243 4.203 3.960 -0.000 0.000 0.209 76 G C 1.034 176.006 174.900 0.120 0.000 1.145 76 G CA 0.925 46.071 45.100 0.076 0.000 0.791 76 G HN 0.858 nan 8.290 nan 0.000 0.530 77 A N -0.368 122.554 122.820 0.170 0.000 2.390 77 A HA 0.523 4.843 4.320 -0.000 0.000 0.232 77 A C 2.067 179.780 177.584 0.215 0.000 1.233 77 A CA 0.215 52.390 52.037 0.230 0.000 0.907 77 A CB 0.260 19.508 19.000 0.413 0.000 0.967 77 A HN 0.100 nan 8.150 nan 0.000 0.512 78 V N -0.010 120.006 119.914 0.169 0.000 2.255 78 V HA -0.311 3.808 4.120 -0.000 0.000 0.247 78 V C 2.552 178.731 176.094 0.142 0.000 1.051 78 V CA 2.335 64.722 62.300 0.146 0.000 1.018 78 V CB -0.942 30.946 31.823 0.108 0.000 0.641 78 V HN 0.822 nan 8.190 nan 0.000 0.445 79 H N 0.332 119.441 119.070 0.064 0.000 2.387 79 H HA -0.163 4.393 4.556 -0.000 0.000 0.299 79 H C 2.305 177.663 175.328 0.051 0.000 1.099 79 H CA 2.255 58.333 56.048 0.049 0.000 1.315 79 H CB -0.153 29.633 29.762 0.040 0.000 1.380 79 H HN 0.435 nan 8.280 nan 0.000 0.513 80 T N 1.273 115.968 114.554 0.235 0.000 2.737 80 T HA -0.063 4.287 4.350 -0.000 0.000 0.265 80 T C 2.405 177.148 174.700 0.072 0.000 1.038 80 T CA 1.314 63.509 62.100 0.158 0.000 1.144 80 T CB -0.193 68.753 68.868 0.130 0.000 0.866 80 T HN 0.274 nan 8.240 nan 0.000 0.434 81 I N 1.107 121.732 120.570 0.092 0.000 2.208 81 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 81 I C 2.781 178.907 176.117 0.016 0.000 1.097 81 I CA 1.395 62.732 61.300 0.061 0.000 1.363 81 I CB -0.421 37.651 38.000 0.120 0.000 1.051 81 I HN 0.326 nan 8.210 nan 0.000 0.413 82 Q N 0.356 120.154 119.800 -0.005 0.000 2.119 82 Q HA -0.128 4.212 4.340 -0.000 0.000 0.201 82 Q C 2.373 178.333 176.000 -0.066 0.000 0.972 82 Q CA 1.493 57.268 55.803 -0.047 0.000 0.847 82 Q CB -0.354 28.333 28.738 -0.086 0.000 0.903 82 Q HN 0.650 nan 8.270 nan 0.000 0.433 83 G N 1.039 109.788 108.800 -0.086 0.000 2.404 83 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.215 83 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.215 83 G C 1.411 176.332 174.900 0.035 0.000 1.174 83 G CA 0.458 45.529 45.100 -0.048 0.000 0.780 83 G HN 0.167 nan 8.290 nan 0.000 0.537 84 L N 0.163 121.407 121.223 0.035 0.000 2.083 84 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 84 L C 2.949 179.874 176.870 0.091 0.000 1.083 84 L CA 0.736 55.611 54.840 0.060 0.000 0.752 84 L CB -0.589 41.420 42.059 -0.084 0.000 0.899 84 L HN 0.242 nan 8.230 nan 0.000 0.433 85 C N -0.481 118.834 119.300 0.025 0.000 2.432 85 C HA -0.089 4.371 4.460 -0.000 0.000 0.282 85 C C 2.867 177.869 174.990 0.020 0.000 1.388 85 C CA 0.558 59.584 59.018 0.012 0.000 1.777 85 C CB -1.060 26.672 27.740 -0.013 0.000 1.882 85 C HN 0.411 nan 8.230 nan 0.000 0.520 86 R N -0.068 120.444 120.500 0.021 0.000 2.173 86 R HA 0.040 4.380 4.340 -0.000 0.000 0.208 86 R C 2.359 178.664 176.300 0.009 0.000 1.035 86 R CA 1.140 57.243 56.100 0.004 0.000 1.004 86 R CB -0.299 29.992 30.300 -0.014 0.000 0.917 86 R HN 0.583 nan 8.270 nan 0.000 0.462 87 G N -0.487 108.349 108.800 0.060 0.000 2.510 87 G HA2 -0.048 3.911 3.960 -0.000 0.000 0.212 87 G HA3 -0.048 3.911 3.960 -0.000 0.000 0.212 87 G C -0.022 174.803 174.900 -0.126 0.000 1.151 87 G CA 0.161 45.253 45.100 -0.013 0.000 0.817 87 G HN 0.053 nan 8.290 nan 0.000 0.534 88 Y N 0.620 120.892 120.300 -0.047 0.000 2.446 88 Y HA 0.374 4.924 4.550 -0.000 0.000 0.338 88 Y C 0.823 176.677 175.900 -0.077 0.000 1.055 88 Y CA -1.404 56.661 58.100 -0.058 0.000 1.101 88 Y CB 1.633 40.055 38.460 -0.063 0.000 1.221 88 Y HN -0.083 nan 8.280 nan 0.000 0.460 89 D N 0.744 121.178 120.400 0.057 0.000 2.144 89 D HA -0.026 4.614 4.640 -0.000 0.000 0.200 89 D C -0.259 175.985 176.300 -0.092 0.000 0.978 89 D CA 1.415 55.400 54.000 -0.026 0.000 0.833 89 D CB 0.320 41.093 40.800 -0.044 0.000 0.961 89 D HN 0.134 nan 8.370 nan 0.000 0.470 90 V N 1.115 120.958 119.914 -0.118 0.000 2.577 90 V HA 0.296 4.416 4.120 -0.000 0.000 0.303 90 V C -0.232 175.756 176.094 -0.175 0.000 1.042 90 V CA -0.832 61.314 62.300 -0.257 0.000 0.872 90 V CB 2.787 34.235 31.823 -0.624 0.000 0.998 90 V HN -0.291 nan 8.190 nan 0.000 0.423 91 V N 6.033 125.849 119.914 -0.163 0.000 2.409 91 V HA 0.529 4.649 4.120 -0.000 0.000 0.291 91 V C -0.262 175.741 176.094 -0.151 0.000 1.020 91 V CA -0.349 61.854 62.300 -0.163 0.000 0.848 91 V CB 1.702 33.443 31.823 -0.137 0.000 0.990 91 V HN 0.708 nan 8.190 nan 0.000 0.430 92 I N 6.119 126.607 120.570 -0.137 0.000 2.339 92 I HA 0.440 4.610 4.170 -0.000 0.000 0.290 92 I C -0.532 175.527 176.117 -0.096 0.000 0.994 92 I CA -0.397 60.848 61.300 -0.091 0.000 1.191 92 I CB 1.435 39.412 38.000 -0.039 0.000 1.343 92 I HN 0.337 nan 8.210 nan 0.000 0.458 93 L N 5.321 126.491 121.223 -0.088 0.000 2.282 93 L HA 0.361 4.701 4.340 -0.000 0.000 0.288 93 L C -0.132 176.756 176.870 0.029 0.000 1.033 93 L CA -0.590 54.222 54.840 -0.047 0.000 0.807 93 L CB 1.307 43.326 42.059 -0.068 0.000 1.209 93 L HN 0.519 nan 8.230 nan 0.000 0.423 94 D N 5.919 126.333 120.400 0.024 0.000 2.453 94 D HA 0.249 4.889 4.640 -0.000 0.000 0.223 94 D C -0.136 176.253 176.300 0.148 0.000 1.183 94 D CA 0.040 54.074 54.000 0.057 0.000 0.933 94 D CB 0.124 40.931 40.800 0.012 0.000 1.038 94 D HN 0.426 nan 8.370 nan 0.000 0.513 95 R N 1.143 121.763 120.500 0.200 0.000 0.930 95 R HA -0.210 4.130 4.340 -0.000 0.000 0.432 95 R C -1.568 174.999 176.300 0.446 0.000 1.364 95 R CA 0.010 56.277 56.100 0.278 0.000 1.105 95 R CB -0.906 29.531 30.300 0.229 0.000 3.282 95 R HN 0.524 nan 8.270 nan 0.000 0.518 96 Y N 0.741 121.153 120.300 0.185 0.000 3.133 96 Y HA 0.360 4.910 4.550 -0.000 0.000 0.279 96 Y C 1.074 177.005 175.900 0.051 0.000 1.930 96 Y CA -0.051 58.117 58.100 0.113 0.000 1.059 96 Y CB 0.224 38.777 38.460 0.156 0.000 1.966 96 Y HN 0.164 nan 8.280 nan 0.000 0.435 97 V N 1.342 121.015 119.914 -0.401 0.000 2.469 97 V HA -0.235 3.885 4.120 -0.000 0.000 0.251 97 V C 2.135 178.263 176.094 0.056 0.000 1.064 97 V CA 2.385 64.485 62.300 -0.333 0.000 1.066 97 V CB -1.573 29.863 31.823 -0.646 0.000 0.667 97 V HN 0.714 nan 8.190 nan 0.000 0.461 98 A N -0.494 122.490 122.820 0.275 0.000 2.067 98 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 98 A C 2.435 180.029 177.584 0.016 0.000 1.158 98 A CA 1.711 53.822 52.037 0.123 0.000 0.661 98 A CB -0.481 18.855 19.000 0.559 0.000 0.801 98 A HN 0.504 nan 8.150 nan 0.000 0.452 99 S N 0.408 116.202 115.700 0.157 0.000 2.399 99 S HA -0.142 4.328 4.470 -0.000 0.000 0.231 99 S C 1.912 176.534 174.600 0.036 0.000 1.022 99 S CA 1.399 59.710 58.200 0.185 0.000 0.983 99 S CB -0.344 62.963 63.200 0.178 0.000 0.803 99 S HN 0.690 nan 8.310 nan 0.000 0.480 100 N N 1.477 120.140 118.700 -0.062 0.000 2.250 100 N HA 0.128 4.868 4.740 -0.000 0.000 0.181 100 N C 1.707 177.156 175.510 -0.101 0.000 1.017 100 N CA 1.120 54.136 53.050 -0.057 0.000 0.866 100 N CB -0.451 38.020 38.487 -0.025 0.000 0.985 100 N HN 0.351 nan 8.380 nan 0.000 0.429 101 A N 0.377 123.058 122.820 -0.233 0.000 1.898 101 A HA 0.058 4.377 4.320 -0.000 0.000 0.216 101 A C 2.271 179.592 177.584 -0.438 0.000 1.181 101 A CA 1.890 53.694 52.037 -0.388 0.000 0.620 101 A CB -0.959 17.462 19.000 -0.966 0.000 0.819 101 A HN 0.330 nan 8.150 nan 0.000 0.442 102 A N -1.481 121.005 122.820 -0.556 0.000 1.855 102 A HA -0.020 4.299 4.320 -0.000 0.000 0.215 102 A C 2.098 179.365 177.584 -0.528 0.000 1.191 102 A CA 1.465 53.067 52.037 -0.724 0.000 0.613 102 A CB -0.815 17.298 19.000 -1.478 0.000 0.829 102 A HN 0.558 nan 8.150 nan 0.000 0.442 103 Y N 0.494 120.573 120.300 -0.368 0.000 2.314 103 Y HA -0.110 4.440 4.550 -0.000 0.000 0.293 103 Y C 3.016 178.810 175.900 -0.176 0.000 1.129 103 Y CA 1.438 59.401 58.100 -0.228 0.000 1.201 103 Y CB -0.155 38.200 38.460 -0.176 0.000 0.999 103 Y HN 0.267 nan 8.280 nan 0.000 0.541 104 S N -0.299 115.374 115.700 -0.044 0.000 2.355 104 S HA -0.186 4.284 4.470 -0.000 0.000 0.222 104 S C 2.353 176.879 174.600 -0.124 0.000 1.031 104 S CA 0.975 59.116 58.200 -0.099 0.000 0.993 104 S CB -0.605 62.492 63.200 -0.171 0.000 0.859 104 S HN 0.512 nan 8.310 nan 0.000 0.453 105 A N 1.710 124.437 122.820 -0.155 0.000 1.877 105 A HA 0.062 4.382 4.320 -0.000 0.000 0.216 105 A C 2.361 179.869 177.584 -0.128 0.000 1.186 105 A CA 1.808 53.764 52.037 -0.135 0.000 0.620 105 A CB -1.187 17.709 19.000 -0.174 0.000 0.822 105 A HN 0.512 nan 8.150 nan 0.000 0.443 106 A N -0.232 122.478 122.820 -0.183 0.000 1.908 106 A HA -0.199 4.120 4.320 -0.000 0.000 0.218 106 A C 2.238 179.729 177.584 -0.154 0.000 1.181 106 A CA 1.621 53.534 52.037 -0.207 0.000 0.627 106 A CB -0.516 18.329 19.000 -0.257 0.000 0.818 106 A HN 0.549 nan 8.150 nan 0.000 0.445 107 R N -0.800 119.665 120.500 -0.058 0.000 2.120 107 R HA -0.001 4.339 4.340 -0.000 0.000 0.234 107 R C 1.295 177.661 176.300 0.109 0.000 1.123 107 R CA 1.193 57.308 56.100 0.025 0.000 0.975 107 R CB -0.356 29.971 30.300 0.045 0.000 0.866 107 R HN 0.500 nan 8.270 nan 0.000 0.446 108 L N -0.426 120.841 121.223 0.072 0.000 2.611 108 L HA 0.113 4.453 4.340 -0.000 0.000 0.229 108 L C -0.332 176.658 176.870 0.199 0.000 1.137 108 L CA -0.073 54.840 54.840 0.122 0.000 0.901 108 L CB -0.211 41.884 42.059 0.060 0.000 1.098 108 L HN 0.274 nan 8.230 nan 0.000 0.456 109 H N -0.317 118.733 119.070 -0.033 0.000 2.741 109 H HA -0.184 4.372 4.556 -0.000 0.000 0.305 109 H C 0.258 175.565 175.328 -0.035 0.000 1.169 109 H CA 0.554 56.581 56.048 -0.035 0.000 1.144 109 H CB -1.606 28.142 29.762 -0.023 0.000 1.397 109 H HN 0.508 nan 8.280 nan 0.000 0.409 110 E N -0.153 120.060 120.200 0.022 0.000 2.285 110 E HA 0.442 4.792 4.350 -0.000 0.000 0.254 110 E C 0.517 177.089 176.600 -0.048 0.000 1.011 110 E CA -0.867 55.533 56.400 0.000 0.000 0.873 110 E CB 0.951 30.651 29.700 -0.000 0.000 1.229 110 E HN 0.459 nan 8.360 nan 0.000 0.422 111 N N -1.193 117.481 118.700 -0.044 0.000 2.653 111 N HA 0.362 5.101 4.740 -0.000 0.000 0.294 111 N C 0.129 175.588 175.510 -0.085 0.000 1.305 111 N CA -0.378 52.629 53.050 -0.073 0.000 0.827 111 N CB 0.521 38.979 38.487 -0.049 0.000 1.415 111 N HN 0.405 nan 8.380 nan 0.000 0.546 112 A N -0.634 122.117 122.820 -0.115 0.000 2.032 112 A HA -0.008 4.312 4.320 -0.000 0.000 0.221 112 A C 1.735 179.308 177.584 -0.019 0.000 1.165 112 A CA 1.925 53.883 52.037 -0.132 0.000 0.645 112 A CB -1.384 17.522 19.000 -0.157 0.000 0.807 112 A HN 0.859 nan 8.150 nan 0.000 0.453 113 A N -0.628 122.199 122.820 0.011 0.000 2.307 113 A HA 0.503 4.823 4.320 -0.000 0.000 0.218 113 A C 1.304 178.929 177.584 0.068 0.000 1.228 113 A CA 0.601 52.676 52.037 0.062 0.000 0.857 113 A CB -0.791 18.236 19.000 0.046 0.000 0.897 113 A HN 0.660 nan 8.150 nan 0.000 0.495 114 G N -0.740 108.089 108.800 0.047 0.000 2.570 114 G HA2 0.331 4.290 3.960 -0.000 0.000 0.276 114 G HA3 0.331 4.290 3.960 -0.000 0.000 0.276 114 G C 0.760 175.722 174.900 0.102 0.000 1.346 114 G CA -0.397 44.738 45.100 0.058 0.000 1.034 114 G HN 0.101 nan 8.290 nan 0.000 0.512 115 K N -0.194 120.270 120.400 0.108 0.000 2.062 115 K HA 0.015 4.335 4.320 -0.000 0.000 0.205 115 K C 2.790 179.523 176.600 0.220 0.000 1.051 115 K CA 1.263 57.646 56.287 0.161 0.000 0.941 115 K CB -0.940 31.644 32.500 0.140 0.000 0.719 115 K HN 0.399 nan 8.250 nan 0.000 0.440 116 A N 1.662 124.568 122.820 0.143 0.000 1.908 116 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 116 A C 2.398 180.085 177.584 0.172 0.000 1.181 116 A CA 2.199 54.273 52.037 0.063 0.000 0.627 116 A CB -0.607 18.310 19.000 -0.139 0.000 0.818 116 A HN 0.301 nan 8.150 nan 0.000 0.445 117 A N -0.508 122.389 122.820 0.128 0.000 1.968 117 A HA 0.281 4.600 4.320 -0.000 0.000 0.217 117 A C 2.422 180.287 177.584 0.469 0.000 1.169 117 A CA 1.725 53.868 52.037 0.177 0.000 0.638 117 A CB -0.759 18.237 19.000 -0.006 0.000 0.812 117 A HN 0.955 nan 8.150 nan 0.000 0.446 118 A N -1.431 121.607 122.820 0.364 0.000 1.897 118 A HA -0.093 4.227 4.320 -0.000 0.000 0.215 118 A C 1.966 179.736 177.584 0.310 0.000 1.181 118 A CA 1.355 53.585 52.037 0.323 0.000 0.620 118 A CB -0.874 18.268 19.000 0.237 0.000 0.821 118 A HN 0.830 nan 8.150 nan 0.000 0.443 119 W N 0.745 122.131 121.300 0.143 0.000 2.338 119 W HA -0.186 4.474 4.660 -0.000 0.000 0.304 119 W C 1.854 178.422 176.519 0.082 0.000 1.212 119 W CA 2.206 59.625 57.345 0.124 0.000 1.264 119 W CB -0.271 29.302 29.460 0.190 0.000 1.142 119 W HN 0.099 nan 8.180 nan 0.000 0.512 120 V N 0.955 121.031 119.914 0.269 0.000 2.392 120 V HA -0.366 3.754 4.120 -0.000 0.000 0.249 120 V C 2.433 178.418 176.094 -0.183 0.000 1.059 120 V CA 2.346 64.649 62.300 0.006 0.000 1.051 120 V CB -0.983 30.973 31.823 0.222 0.000 0.658 120 V HN 0.309 nan 8.190 nan 0.000 0.455 121 Q N -0.535 119.251 119.800 -0.023 0.000 2.079 121 Q HA -0.172 4.168 4.340 -0.000 0.000 0.200 121 Q C 2.560 178.464 176.000 -0.159 0.000 0.974 121 Q CA 1.413 57.107 55.803 -0.183 0.000 0.840 121 Q CB -0.146 28.526 28.738 -0.111 0.000 0.898 121 Q HN 0.606 nan 8.270 nan 0.000 0.430 122 R N -0.003 120.410 120.500 -0.146 0.000 2.096 122 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 122 R C 2.198 178.346 176.300 -0.254 0.000 1.127 122 R CA 0.888 56.897 56.100 -0.151 0.000 0.968 122 R CB -0.113 30.118 30.300 -0.116 0.000 0.861 122 R HN 0.249 nan 8.270 nan 0.000 0.440 123 I N 1.141 121.433 120.570 -0.464 0.000 2.188 123 I HA -0.154 4.016 4.170 -0.000 0.000 0.237 123 I C 2.296 178.190 176.117 -0.372 0.000 1.073 123 I CA 1.373 62.363 61.300 -0.518 0.000 1.359 123 I CB -1.203 36.227 38.000 -0.950 0.000 1.083 123 I HN 0.161 nan 8.210 nan 0.000 0.412 124 E N 0.578 120.509 120.200 -0.448 0.000 2.047 124 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 124 E C 2.373 178.810 176.600 -0.273 0.000 0.987 124 E CA 1.315 57.462 56.400 -0.423 0.000 0.799 124 E CB -0.307 29.019 29.700 -0.624 0.000 0.752 124 E HN 0.441 nan 8.360 nan 0.000 0.449 125 F N 0.832 120.671 119.950 -0.186 0.000 2.163 125 F HA -0.071 4.455 4.527 -0.000 0.000 0.297 125 F C 2.563 178.290 175.800 -0.122 0.000 1.094 125 F CA 0.530 58.437 58.000 -0.155 0.000 1.290 125 F CB 0.002 38.893 39.000 -0.181 0.000 1.017 125 F HN 0.042 nan 8.300 nan 0.000 0.483 126 A N 0.320 123.174 122.820 0.057 0.000 1.881 126 A HA 0.029 4.349 4.320 -0.000 0.000 0.210 126 A C 2.088 179.657 177.584 -0.026 0.000 1.239 126 A CA 0.325 52.365 52.037 0.005 0.000 0.629 126 A CB -0.444 18.547 19.000 -0.014 0.000 0.906 126 A HN 0.143 nan 8.150 nan 0.000 0.460 127 R N -0.261 120.200 120.500 -0.065 0.000 2.092 127 R HA 0.094 4.434 4.340 -0.000 0.000 0.231 127 R C 1.625 177.891 176.300 -0.057 0.000 1.119 127 R CA 1.263 57.324 56.100 -0.066 0.000 0.970 127 R CB -0.329 29.913 30.300 -0.098 0.000 0.864 127 R HN 0.435 nan 8.270 nan 0.000 0.440 128 L N -0.881 120.298 121.223 -0.073 0.000 2.529 128 L HA 0.235 4.575 4.340 -0.000 0.000 0.223 128 L C 1.048 177.909 176.870 -0.015 0.000 1.113 128 L CA 0.362 55.169 54.840 -0.055 0.000 0.861 128 L CB 0.188 42.191 42.059 -0.094 0.000 1.012 128 L HN 0.439 nan 8.230 nan 0.000 0.461 129 G N 0.878 109.680 108.800 0.004 0.000 2.147 129 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.244 129 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.244 129 G C 0.130 175.075 174.900 0.076 0.000 1.005 129 G CA -0.351 44.772 45.100 0.037 0.000 0.713 129 G HN 0.085 nan 8.290 nan 0.000 0.515 130 L N 0.647 121.932 121.223 0.103 0.000 2.410 130 L HA 0.291 4.630 4.340 -0.000 0.000 0.273 130 L C -1.527 175.515 176.870 0.288 0.000 1.152 130 L CA -1.241 53.707 54.840 0.180 0.000 0.855 130 L CB 0.324 42.420 42.059 0.062 0.000 1.129 130 L HN -0.045 nan 8.230 nan 0.000 0.463 131 P HA 0.049 nan 4.420 nan 0.000 0.268 131 P C -0.622 176.770 177.300 0.153 0.000 1.204 131 P CA -0.027 63.158 63.100 0.142 0.000 0.768 131 P CB 0.407 32.168 31.700 0.103 0.000 0.842 132 K N 5.456 125.742 120.400 -0.190 0.000 2.339 132 K HA 0.190 4.510 4.320 -0.000 0.000 0.286 132 K C -1.923 174.588 176.600 -0.147 0.000 1.050 132 K CA -1.494 54.508 56.287 -0.475 0.000 0.956 132 K CB -0.186 31.853 32.500 -0.768 0.000 0.990 132 K HN 0.416 nan 8.250 nan 0.000 0.475 133 P HA -0.045 nan 4.420 nan 0.000 0.268 133 P C -0.292 176.940 177.300 -0.113 0.000 1.204 133 P CA -0.013 63.079 63.100 -0.012 0.000 0.768 133 P CB 0.822 32.569 31.700 0.078 0.000 0.842 134 D N 1.466 121.800 120.400 -0.110 0.000 2.117 134 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 134 D C 0.052 176.137 176.300 -0.358 0.000 0.987 134 D CA 1.740 55.611 54.000 -0.215 0.000 0.829 134 D CB 0.118 40.856 40.800 -0.103 0.000 0.961 134 D HN 0.481 nan 8.370 nan 0.000 0.460 135 W N 0.362 121.607 121.300 -0.092 0.000 2.915 135 W HA 0.378 5.038 4.660 -0.000 0.000 0.337 135 W C -0.452 175.945 176.519 -0.204 0.000 1.102 135 W CA -0.718 56.562 57.345 -0.109 0.000 1.224 135 W CB 1.492 30.927 29.460 -0.042 0.000 1.416 135 W HN -0.384 nan 8.180 nan 0.000 0.503 136 Q N 2.216 121.956 119.800 -0.100 0.000 2.339 136 Q HA 0.442 4.782 4.340 -0.000 0.000 0.268 136 Q C -0.996 174.848 176.000 -0.259 0.000 1.027 136 Q CA -0.758 54.746 55.803 -0.498 0.000 0.759 136 Q CB 2.336 30.172 28.738 -1.503 0.000 1.244 136 Q HN 0.206 nan 8.270 nan 0.000 0.464 137 V N 4.116 123.991 119.914 -0.065 0.000 2.348 137 V HA 0.176 4.296 4.120 -0.000 0.000 0.270 137 V C -0.391 175.766 176.094 0.106 0.000 1.037 137 V CA -0.619 61.720 62.300 0.065 0.000 0.872 137 V CB 0.874 32.715 31.823 0.029 0.000 1.002 137 V HN 0.558 nan 8.190 nan 0.000 0.464 138 L N 6.906 128.283 121.223 0.257 0.000 2.278 138 L HA 0.446 4.786 4.340 -0.000 0.000 0.287 138 L C -0.260 176.645 176.870 0.057 0.000 1.072 138 L CA -0.208 54.753 54.840 0.202 0.000 0.819 138 L CB 1.069 43.325 42.059 0.329 0.000 1.176 138 L HN 0.599 nan 8.230 nan 0.000 0.435 139 L N 6.409 127.620 121.223 -0.021 0.000 2.422 139 L HA 0.527 4.867 4.340 -0.000 0.000 0.256 139 L C 0.373 177.212 176.870 -0.050 0.000 1.202 139 L CA -0.233 54.592 54.840 -0.025 0.000 1.119 139 L CB -0.324 41.720 42.059 -0.025 0.000 1.383 139 L HN 0.774 nan 8.230 nan 0.000 0.411 140 A N 3.510 126.311 122.820 -0.032 0.000 2.520 140 A HA 0.468 4.788 4.320 -0.000 0.000 0.245 140 A C -0.302 177.267 177.584 -0.025 0.000 1.072 140 A CA 0.199 52.214 52.037 -0.037 0.000 0.761 140 A CB 0.429 19.420 19.000 -0.014 0.000 1.004 140 A HN 0.714 nan 8.150 nan 0.000 0.499 141 V N 3.398 123.297 119.914 -0.025 0.000 2.808 141 V HA 0.596 4.716 4.120 -0.000 0.000 0.308 141 V C 0.306 176.394 176.094 -0.010 0.000 1.099 141 V CA 0.033 62.325 62.300 -0.013 0.000 0.920 141 V CB 2.181 33.999 31.823 -0.008 0.000 1.014 141 V HN 1.477 nan 8.190 nan 0.000 0.425 142 S N 5.412 121.107 115.700 -0.008 0.000 2.584 142 S HA 0.510 4.979 4.470 -0.000 0.000 0.270 142 S C 1.460 176.057 174.600 -0.006 0.000 1.346 142 S CA 0.239 58.434 58.200 -0.008 0.000 1.018 142 S CB 1.514 64.710 63.200 -0.007 0.000 0.899 142 S HN 1.829 nan 8.310 nan 0.000 0.542 143 A N 0.875 123.690 122.820 -0.009 0.000 1.908 143 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 143 A C 2.166 179.749 177.584 -0.002 0.000 1.181 143 A CA 1.791 53.824 52.037 -0.006 0.000 0.627 143 A CB -1.207 17.786 19.000 -0.012 0.000 0.818 143 A HN 1.041 nan 8.150 nan 0.000 0.445 144 E N -0.506 119.692 120.200 -0.003 0.000 2.031 144 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 144 E C 1.917 178.518 176.600 0.001 0.000 0.994 144 E CA 1.573 57.972 56.400 -0.001 0.000 0.800 144 E CB -0.304 29.395 29.700 -0.002 0.000 0.752 144 E HN 0.409 nan 8.360 nan 0.000 0.447 145 L N 0.879 122.102 121.223 0.001 0.000 2.131 145 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 145 L C 2.300 179.173 176.870 0.005 0.000 1.092 145 L CA 2.029 56.870 54.840 0.002 0.000 0.759 145 L CB -0.583 41.476 42.059 -0.000 0.000 0.903 145 L HN 0.272 nan 8.230 nan 0.000 0.435 146 A N -0.733 122.091 122.820 0.007 0.000 1.898 146 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 146 A C 2.355 179.949 177.584 0.015 0.000 1.181 146 A CA 1.320 53.366 52.037 0.014 0.000 0.620 146 A CB -1.492 17.518 19.000 0.017 0.000 0.819 146 A HN 0.488 nan 8.150 nan 0.000 0.442 147 G N -0.781 108.026 108.800 0.012 0.000 2.440 147 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.218 147 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.218 147 G C 1.522 176.429 174.900 0.011 0.000 1.154 147 G CA 2.176 47.283 45.100 0.011 0.000 0.767 147 G HN 0.723 nan 8.290 nan 0.000 0.552 148 E N 1.183 121.388 120.200 0.009 0.000 2.038 148 E HA -0.076 4.274 4.350 -0.000 0.000 0.195 148 E C 1.804 178.410 176.600 0.010 0.000 1.000 148 E CA 1.554 57.959 56.400 0.008 0.000 0.803 148 E CB -0.429 29.274 29.700 0.005 0.000 0.750 148 E HN 0.820 nan 8.360 nan 0.000 0.448 169 A N 2.921 125.752 122.820 0.018 0.000 1.896 169 A HA -0.262 4.057 4.320 -0.000 0.000 0.220 169 A C 1.823 179.405 177.584 -0.003 0.000 1.206 169 A CA 1.574 53.617 52.037 0.010 0.000 0.647 169 A CB -0.202 18.802 19.000 0.007 0.000 0.828 169 A HN 0.521 nan 8.150 nan 0.000 0.455 170 E N -0.752 119.445 120.200 -0.005 0.000 2.077 170 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 170 E C 2.025 178.592 176.600 -0.055 0.000 0.989 170 E CA 1.373 57.758 56.400 -0.024 0.000 0.800 170 E CB -0.614 29.081 29.700 -0.008 0.000 0.746 170 E HN 0.571 nan 8.360 nan 0.000 0.452 171 L N 1.371 122.574 121.223 -0.033 0.000 2.027 171 L HA -0.157 4.183 4.340 -0.000 0.000 0.206 171 L C 2.092 178.921 176.870 -0.067 0.000 1.074 171 L CA 1.685 56.495 54.840 -0.050 0.000 0.745 171 L CB -0.533 41.539 42.059 0.021 0.000 0.898 171 L HN -0.040 nan 8.230 nan 0.000 0.433 172 Q N -0.176 119.614 119.800 -0.016 0.000 2.061 172 Q HA -0.293 4.047 4.340 -0.000 0.000 0.204 172 Q C 2.219 178.180 176.000 -0.065 0.000 0.984 172 Q CA 2.171 57.963 55.803 -0.018 0.000 0.846 172 Q CB -0.539 28.221 28.738 0.036 0.000 0.902 172 Q HN 0.731 nan 8.270 nan 0.000 0.421 173 Q N 0.539 120.307 119.800 -0.054 0.000 2.050 173 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 173 Q C 2.107 178.050 176.000 -0.095 0.000 0.980 173 Q CA 1.190 56.958 55.803 -0.059 0.000 0.840 173 Q CB 0.075 28.785 28.738 -0.046 0.000 0.898 173 Q HN 0.283 nan 8.270 nan 0.000 0.424 174 R N -0.628 119.794 120.500 -0.131 0.000 2.120 174 R HA -0.085 4.255 4.340 -0.000 0.000 0.234 174 R C 2.282 178.455 176.300 -0.212 0.000 1.123 174 R CA 1.650 57.645 56.100 -0.175 0.000 0.975 174 R CB -0.288 29.868 30.300 -0.240 0.000 0.866 174 R HN 0.304 nan 8.270 nan 0.000 0.446 175 T N -0.082 114.317 114.554 -0.258 0.000 2.777 175 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 175 T C 1.901 176.458 174.700 -0.238 0.000 1.040 175 T CA 1.440 63.293 62.100 -0.411 0.000 1.141 175 T CB -0.410 68.034 68.868 -0.707 0.000 0.868 175 T HN 0.515 nan 8.240 nan 0.000 0.444 176 G N 1.109 109.853 108.800 -0.094 0.000 2.442 176 G HA2 -0.075 3.884 3.960 -0.000 0.000 0.219 176 G HA3 -0.075 3.884 3.960 -0.000 0.000 0.219 176 G C 1.798 176.694 174.900 -0.008 0.000 1.141 176 G CA 0.925 46.040 45.100 0.024 0.000 0.763 176 G HN 0.581 nan 8.290 nan 0.000 0.554 177 A N 0.141 122.916 122.820 -0.075 0.000 1.898 177 A HA 0.109 4.429 4.320 -0.000 0.000 0.216 177 A C 2.603 180.116 177.584 -0.119 0.000 1.181 177 A CA 1.792 53.778 52.037 -0.086 0.000 0.620 177 A CB -0.558 18.386 19.000 -0.095 0.000 0.819 177 A HN 0.268 nan 8.150 nan 0.000 0.442 178 V N -1.486 118.319 119.914 -0.182 0.000 2.343 178 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 178 V C 2.302 178.245 176.094 -0.253 0.000 1.051 178 V CA 1.908 64.059 62.300 -0.248 0.000 1.036 178 V CB -1.224 30.388 31.823 -0.351 0.000 0.654 178 V HN 0.662 nan 8.190 nan 0.000 0.451 179 Y N 0.626 120.765 120.300 -0.269 0.000 2.128 179 Y HA -0.294 4.256 4.550 -0.000 0.000 0.284 179 Y C 2.647 178.345 175.900 -0.337 0.000 1.154 179 Y CA 1.410 59.336 58.100 -0.291 0.000 1.149 179 Y CB -0.437 37.920 38.460 -0.171 0.000 0.976 179 Y HN 0.226 nan 8.280 nan 0.000 0.505 180 A N 0.168 122.959 122.820 -0.048 0.000 1.917 180 A HA -0.255 4.064 4.320 -0.000 0.000 0.219 180 A C 1.996 179.480 177.584 -0.167 0.000 1.182 180 A CA 2.125 54.103 52.037 -0.099 0.000 0.633 180 A CB -0.616 18.348 19.000 -0.060 0.000 0.819 180 A HN 0.537 nan 8.150 nan 0.000 0.448 181 E N -0.462 119.637 120.200 -0.168 0.000 2.107 181 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 181 E C 2.018 178.472 176.600 -0.244 0.000 0.982 181 E CA 0.751 57.051 56.400 -0.166 0.000 0.809 181 E CB -0.247 29.377 29.700 -0.127 0.000 0.756 181 E HN 0.637 nan 8.360 nan 0.000 0.459 182 L N 0.761 121.765 121.223 -0.365 0.000 2.012 182 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 182 L C 2.620 178.999 176.870 -0.818 0.000 1.073 182 L CA 1.288 55.839 54.840 -0.481 0.000 0.748 182 L CB -0.478 41.219 42.059 -0.604 0.000 0.891 182 L HN 0.131 nan 8.230 nan 0.000 0.431 183 A N -0.289 121.816 122.820 -1.191 0.000 1.902 183 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 183 A C 2.479 179.845 177.584 -0.363 0.000 1.181 183 A CA 1.656 52.972 52.037 -1.201 0.000 0.623 183 A CB -0.697 17.970 19.000 -0.555 0.000 0.818 183 A HN 0.419 nan 8.150 nan 0.000 0.443 184 A N -0.750 121.936 122.820 -0.223 0.000 1.969 184 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 184 A C 1.951 179.517 177.584 -0.031 0.000 1.169 184 A CA 1.467 53.461 52.037 -0.072 0.000 0.635 184 A CB -0.401 18.563 19.000 -0.060 0.000 0.810 184 A HN 0.661 nan 8.150 nan 0.000 0.445 185 Q N -1.209 118.559 119.800 -0.054 0.000 2.360 185 Q HA 0.284 4.624 4.340 -0.000 0.000 0.202 185 Q C 0.836 176.899 176.000 0.104 0.000 0.915 185 Q CA 0.189 56.010 55.803 0.031 0.000 0.943 185 Q CB 0.154 28.920 28.738 0.047 0.000 1.064 185 Q HN 0.774 nan 8.270 nan 0.000 0.511 186 G N 1.676 110.556 108.800 0.132 0.000 2.323 186 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.292 186 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.292 186 G C -0.530 174.605 174.900 0.391 0.000 1.040 186 G CA -0.032 45.253 45.100 0.308 0.000 0.942 186 G HN 0.544 nan 8.290 nan 0.000 0.506 187 W N 0.161 121.618 121.300 0.261 0.000 2.397 187 W HA 0.413 5.073 4.660 -0.000 0.000 0.327 187 W C 1.312 178.110 176.519 0.465 0.000 1.421 187 W CA 1.029 58.560 57.345 0.310 0.000 1.288 187 W CB 0.309 29.919 29.460 0.250 0.000 1.312 187 W HN 1.347 nan 8.180 nan 0.000 0.559 188 G N 3.345 112.025 108.800 -0.200 0.000 2.196 188 G HA2 0.019 3.979 3.960 -0.000 0.000 0.268 188 G HA3 0.019 3.979 3.960 -0.000 0.000 0.268 188 G C 0.472 175.304 174.900 -0.114 0.000 0.975 188 G CA 0.401 45.334 45.100 -0.279 0.000 0.648 188 G HN 1.846 nan 8.290 nan 0.000 0.538 189 G N -1.755 107.082 108.800 0.062 0.000 2.350 189 G HA2 0.414 4.374 3.960 -0.000 0.000 0.282 189 G HA3 0.414 4.374 3.960 -0.000 0.000 0.282 189 G C -0.641 174.315 174.900 0.094 0.000 1.314 189 G CA -0.278 44.807 45.100 -0.025 0.000 0.915 189 G HN 0.623 nan 8.290 nan 0.000 0.499 190 R N -0.680 119.755 120.500 -0.108 0.000 2.389 190 R HA 0.430 4.769 4.340 -0.000 0.000 0.295 190 R C -0.902 175.473 176.300 0.126 0.000 1.075 190 R CA 0.112 56.175 56.100 -0.062 0.000 1.005 190 R CB 0.846 30.819 30.300 -0.544 0.000 0.987 190 R HN 0.464 nan 8.270 nan 0.000 0.452 191 W N 2.505 123.933 121.300 0.212 0.000 2.736 191 W HA 0.549 5.209 4.660 -0.000 0.000 0.355 191 W C -0.414 176.322 176.519 0.362 0.000 1.102 191 W CA -0.485 57.041 57.345 0.302 0.000 1.164 191 W CB 1.134 30.726 29.460 0.221 0.000 1.422 191 W HN 0.177 nan 8.180 nan 0.000 0.572 192 L N 2.178 123.721 121.223 0.533 0.000 2.470 192 L HA 0.531 4.870 4.340 -0.000 0.000 0.268 192 L C -1.334 175.687 176.870 0.251 0.000 0.964 192 L CA -0.989 54.039 54.840 0.314 0.000 0.839 192 L CB 1.801 43.934 42.059 0.124 0.000 1.276 192 L HN 0.085 nan 8.230 nan 0.000 0.403 193 V N 4.693 124.715 119.914 0.179 0.000 2.427 193 V HA 0.621 4.741 4.120 -0.000 0.000 0.286 193 V C -0.066 176.066 176.094 0.063 0.000 1.034 193 V CA -0.456 61.920 62.300 0.127 0.000 0.893 193 V CB 1.835 33.716 31.823 0.097 0.000 0.982 193 V HN 0.545 nan 8.190 nan 0.000 0.452 194 V N 2.007 121.945 119.914 0.040 0.000 3.181 194 V HA 1.056 5.176 4.120 -0.000 0.000 0.308 194 V C 0.050 176.145 176.094 0.002 0.000 1.214 194 V CA -0.359 61.947 62.300 0.009 0.000 1.053 194 V CB 1.806 33.623 31.823 -0.009 0.000 1.069 194 V HN 0.922 nan 8.190 nan 0.000 0.441 195 G N -0.661 108.134 108.800 -0.007 0.000 2.491 195 G HA2 0.639 4.599 3.960 -0.000 0.000 0.327 195 G HA3 0.639 4.599 3.960 -0.000 0.000 0.327 195 G C 0.798 175.690 174.900 -0.013 0.000 1.189 195 G CA -0.329 44.766 45.100 -0.009 0.000 0.956 195 G HN 1.662 nan 8.290 nan 0.000 0.491 196 A N 0.026 122.839 122.820 -0.011 0.000 2.070 196 A HA -0.039 4.281 4.320 -0.000 0.000 0.220 196 A C 1.811 179.385 177.584 -0.016 0.000 1.159 196 A CA 2.110 54.140 52.037 -0.012 0.000 0.656 196 A CB -0.254 18.742 19.000 -0.007 0.000 0.800 196 A HN 0.637 nan 8.150 nan 0.000 0.453 197 D N -0.603 119.787 120.400 -0.017 0.000 2.349 197 D HA 0.042 4.682 4.640 -0.000 0.000 0.215 197 D C 0.725 177.009 176.300 -0.027 0.000 1.016 197 D CA 0.154 54.142 54.000 -0.020 0.000 0.870 197 D CB -1.143 39.647 40.800 -0.016 0.000 0.917 197 D HN 0.141 nan 8.370 nan 0.000 0.524 198 V N 1.596 121.492 119.914 -0.030 0.000 2.902 198 V HA -0.165 3.955 4.120 -0.000 0.000 0.297 198 V C -0.033 176.029 176.094 -0.053 0.000 1.230 198 V CA 0.348 62.623 62.300 -0.042 0.000 1.344 198 V CB 0.152 31.947 31.823 -0.047 0.000 0.889 198 V HN 0.159 nan 8.190 nan 0.000 0.515 199 D N 7.606 127.971 120.400 -0.059 0.000 2.346 199 D HA 0.250 4.890 4.640 -0.000 0.000 0.260 199 D C -1.429 174.814 176.300 -0.095 0.000 1.252 199 D CA -1.277 52.683 54.000 -0.068 0.000 0.895 199 D CB 1.493 42.255 40.800 -0.063 0.000 1.097 199 D HN 0.375 nan 8.370 nan 0.000 0.489 200 P HA -0.150 nan 4.420 nan 0.000 0.216 200 P C 1.361 178.550 177.300 -0.186 0.000 1.157 200 P CA 1.549 64.569 63.100 -0.132 0.000 0.880 200 P CB 0.097 31.736 31.700 -0.101 0.000 0.791 201 G N -0.680 108.030 108.800 -0.149 0.000 2.422 201 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.218 201 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.218 201 G C 1.625 176.423 174.900 -0.170 0.000 1.146 201 G CA 0.576 45.580 45.100 -0.161 0.000 0.769 201 G HN 0.241 nan 8.290 nan 0.000 0.547 202 R N -0.870 119.546 120.500 -0.140 0.000 2.090 202 R HA 0.107 4.447 4.340 -0.000 0.000 0.228 202 R C 2.398 178.595 176.300 -0.171 0.000 1.110 202 R CA 0.631 56.654 56.100 -0.128 0.000 0.973 202 R CB -0.451 29.793 30.300 -0.094 0.000 0.869 202 R HN 0.319 nan 8.270 nan 0.000 0.440 203 L N 0.994 122.100 121.223 -0.195 0.000 2.012 203 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 203 L C 2.219 178.882 176.870 -0.344 0.000 1.073 203 L CA 2.052 56.749 54.840 -0.237 0.000 0.748 203 L CB -0.895 41.039 42.059 -0.207 0.000 0.891 203 L HN 0.147 nan 8.230 nan 0.000 0.431 204 A N -0.626 121.900 122.820 -0.489 0.000 1.908 204 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 204 A C 2.436 179.763 177.584 -0.428 0.000 1.181 204 A CA 2.057 53.576 52.037 -0.862 0.000 0.627 204 A CB -1.169 17.178 19.000 -1.088 0.000 0.818 204 A HN 0.588 nan 8.150 nan 0.000 0.445 205 A N -1.225 121.435 122.820 -0.265 0.000 1.930 205 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 205 A C 2.273 179.792 177.584 -0.109 0.000 1.175 205 A CA 2.186 54.144 52.037 -0.133 0.000 0.627 205 A CB -1.122 17.816 19.000 -0.103 0.000 0.815 205 A HN 0.432 nan 8.150 nan 0.000 0.443 206 T N 0.322 114.774 114.554 -0.170 0.000 2.821 206 T HA -0.002 4.348 4.350 -0.000 0.000 0.267 206 T C 1.568 176.092 174.700 -0.292 0.000 1.046 206 T CA 1.340 63.325 62.100 -0.192 0.000 1.139 206 T CB -0.270 68.456 68.868 -0.237 0.000 0.871 206 T HN 0.379 nan 8.240 nan 0.000 0.454 207 L N 0.545 121.562 121.223 -0.343 0.000 2.509 207 L HA 0.266 4.606 4.340 -0.000 0.000 0.222 207 L C 2.844 179.749 176.870 0.059 0.000 1.123 207 L CA 0.112 54.694 54.840 -0.429 0.000 0.856 207 L CB -0.587 41.282 42.059 -0.317 0.000 0.985 207 L HN 0.179 nan 8.230 nan 0.000 0.456 208 A N 0.801 123.702 122.820 0.135 0.000 1.873 208 A HA 0.146 4.465 4.320 -0.000 0.000 0.218 208 A C -0.213 177.489 177.584 0.197 0.000 1.193 208 A CA 2.105 54.272 52.037 0.217 0.000 0.629 208 A CB -1.439 17.647 19.000 0.144 0.000 0.826 208 A HN 0.347 nan 8.150 nan 0.000 0.447 209 P HA 0.000 nan 4.420 nan 0.000 0.216 209 P CA 0.000 nan 63.100 nan 0.000 0.800 209 P CB 0.000 nan 31.700 nan 0.000 0.726