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 1k5g_1_J DATA FIRST_RESID 8 DATA SEQUENCE QVQFKLVLVG DGGTGKTTFV KRHLTGEFEK KYVATLGVEV HPLVFHTNRG DATA SEQUENCE PIKFNVWDTA GQEKFGGLRD GYYIQAQCAI IMFDVTSRVT YKNVPNWHRD DATA SEQUENCE LVRVCENIPI VLCGNKVDIK DRKVKAKSIV FHRKKNLQYY DISAKSNYNF DATA SEQUENCE EKPFLWLARK LIGDPNLEFV AMPALAPPEV VMDPALAAQY EHDLEVAQTT DATA SEQUENCE ALPDED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.905 176.000 -0.159 0.000 1.003 8 Q CA 0.000 55.736 55.803 -0.113 0.000 1.022 8 Q CB 0.000 28.688 28.738 -0.084 0.000 1.108 9 V N 3.550 123.321 119.914 -0.238 0.000 2.509 9 V HA 0.508 4.627 4.120 -0.002 0.000 0.284 9 V C 0.025 175.772 176.094 -0.578 0.000 1.047 9 V CA -0.260 61.808 62.300 -0.387 0.000 0.952 9 V CB 1.733 33.289 31.823 -0.445 0.000 0.988 9 V HN 0.658 nan 8.190 nan 0.000 0.469 10 Q N 3.116 122.584 119.800 -0.554 0.000 2.337 10 Q HA 0.605 4.944 4.340 -0.002 0.000 0.266 10 Q C -1.737 174.001 176.000 -0.437 0.000 1.023 10 Q CA -0.470 55.073 55.803 -0.433 0.000 0.829 10 Q CB 2.364 31.018 28.738 -0.141 0.000 1.306 10 Q HN 0.622 nan 8.270 nan 0.000 0.449 11 F N 1.222 121.222 119.950 0.083 0.000 2.520 11 F HA 0.363 4.889 4.527 -0.002 0.000 0.322 11 F C 0.073 176.043 175.800 0.283 0.000 1.103 11 F CA -1.051 57.060 58.000 0.185 0.000 0.926 11 F CB 1.502 40.659 39.000 0.261 0.000 1.154 11 F HN 0.239 nan 8.300 nan 0.000 0.453 12 K N 4.312 124.953 120.400 0.402 0.000 2.266 12 K HA 0.460 4.779 4.320 -0.002 0.000 0.274 12 K C -1.289 175.440 176.600 0.215 0.000 1.090 12 K CA -0.616 55.821 56.287 0.250 0.000 0.925 12 K CB 0.385 32.896 32.500 0.017 0.000 1.225 12 K HN 0.590 nan 8.250 nan 0.000 0.458 13 L N 5.223 126.637 121.223 0.319 0.000 2.275 13 L HA 0.353 4.692 4.340 -0.002 0.000 0.288 13 L C -1.219 175.768 176.870 0.194 0.000 1.046 13 L CA -0.373 54.605 54.840 0.231 0.000 0.805 13 L CB 1.518 43.715 42.059 0.231 0.000 1.193 13 L HN 0.276 nan 8.230 nan 0.000 0.426 14 V N 6.519 126.508 119.914 0.125 0.000 2.364 14 V HA 0.305 4.424 4.120 -0.002 0.000 0.272 14 V C -0.049 176.122 176.094 0.129 0.000 1.036 14 V CA -0.485 61.910 62.300 0.158 0.000 0.880 14 V CB 1.099 33.037 31.823 0.192 0.000 0.991 14 V HN 0.719 nan 8.190 nan 0.000 0.460 15 L N 7.357 128.658 121.223 0.130 0.000 2.264 15 L HA 0.744 5.083 4.340 -0.002 0.000 0.289 15 L C -0.397 176.461 176.870 -0.020 0.000 1.044 15 L CA 0.423 55.294 54.840 0.052 0.000 0.807 15 L CB 1.428 43.549 42.059 0.103 0.000 1.192 15 L HN 0.459 nan 8.230 nan 0.000 0.425 16 V N 4.538 124.380 119.914 -0.121 0.000 3.160 16 V HA 1.046 5.164 4.120 -0.002 0.000 0.310 16 V C -0.159 175.561 176.094 -0.623 0.000 1.181 16 V CA 0.304 62.391 62.300 -0.354 0.000 1.047 16 V CB 2.126 33.819 31.823 -0.216 0.000 1.068 16 V HN 1.089 nan 8.190 nan 0.000 0.441 17 G N 2.190 110.238 108.800 -1.253 0.000 2.353 17 G HA2 0.251 4.210 3.960 -0.002 0.000 0.308 17 G HA3 0.251 4.210 3.960 -0.002 0.000 0.308 17 G C -1.712 172.925 174.900 -0.438 0.000 1.418 17 G CA -0.697 43.786 45.100 -1.027 0.000 0.966 17 G HN 0.747 nan 8.290 nan 0.000 0.638 18 D N -0.226 120.288 120.400 0.190 0.000 2.419 18 D HA 0.451 5.090 4.640 -0.002 0.000 0.236 18 D C 1.287 177.684 176.300 0.161 0.000 1.165 18 D CA 1.509 55.731 54.000 0.371 0.000 0.882 18 D CB 0.758 41.784 40.800 0.378 0.000 1.201 18 D HN 0.738 nan 8.370 nan 0.000 0.443 19 G N -0.144 108.764 108.800 0.180 0.000 2.491 19 G HA2 0.417 4.376 3.960 -0.002 0.000 0.242 19 G HA3 0.417 4.376 3.960 -0.002 0.000 0.242 19 G C 0.894 175.815 174.900 0.036 0.000 1.266 19 G CA -0.108 45.073 45.100 0.136 0.000 0.844 19 G HN 0.850 nan 8.290 nan 0.000 0.571 20 G N 0.584 109.332 108.800 -0.086 0.000 2.160 20 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.244 20 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.244 20 G C 1.001 175.756 174.900 -0.241 0.000 1.022 20 G CA 1.376 46.193 45.100 -0.472 0.000 0.741 20 G HN 1.636 nan 8.290 nan 0.000 0.508 21 T N -4.210 110.284 114.554 -0.101 0.000 3.033 21 T HA 0.489 4.838 4.350 -0.002 0.000 0.248 21 T C 2.009 176.677 174.700 -0.053 0.000 1.040 21 T CA 1.700 63.763 62.100 -0.061 0.000 1.133 21 T CB 0.720 69.578 68.868 -0.016 0.000 0.895 21 T HN 1.900 nan 8.240 nan 0.000 0.465 22 G N 0.708 109.496 108.800 -0.020 0.000 2.870 22 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.216 22 G HA3 -0.083 3.876 3.960 -0.002 0.000 0.216 22 G C 0.814 175.782 174.900 0.112 0.000 0.973 22 G CA 0.189 45.318 45.100 0.048 0.000 0.807 22 G HN 0.386 nan 8.290 nan 0.000 0.573 23 K N 0.677 121.117 120.400 0.067 0.000 2.015 23 K HA -0.207 4.112 4.320 -0.002 0.000 0.220 23 K C 2.799 179.525 176.600 0.210 0.000 1.055 23 K CA 2.670 59.026 56.287 0.116 0.000 0.951 23 K CB -0.524 32.006 32.500 0.049 0.000 0.725 23 K HN 0.490 nan 8.250 nan 0.000 0.449 24 T N -0.461 114.185 114.554 0.153 0.000 2.674 24 T HA -0.147 4.201 4.350 -0.002 0.000 0.265 24 T C 2.104 176.876 174.700 0.120 0.000 1.039 24 T CA 1.904 64.084 62.100 0.133 0.000 1.150 24 T CB -1.027 67.905 68.868 0.106 0.000 0.864 24 T HN 0.158 nan 8.240 nan 0.000 0.427 25 T N 1.972 116.598 114.554 0.119 0.000 2.620 25 T HA -0.162 4.186 4.350 -0.002 0.000 0.267 25 T C 1.400 176.222 174.700 0.203 0.000 1.044 25 T CA 1.804 63.967 62.100 0.105 0.000 1.161 25 T CB -0.788 68.148 68.868 0.114 0.000 0.862 25 T HN 0.385 nan 8.240 nan 0.000 0.438 26 F N 1.891 121.927 119.950 0.142 0.000 2.046 26 F HA -0.170 4.355 4.527 -0.002 0.000 0.297 26 F C 2.353 178.322 175.800 0.282 0.000 1.123 26 F CA 1.076 59.213 58.000 0.229 0.000 1.199 26 F CB -0.862 38.252 39.000 0.190 0.000 0.972 26 F HN -0.066 nan 8.300 nan 0.000 0.474 27 V N 0.493 120.510 119.914 0.172 0.000 2.392 27 V HA -0.329 3.789 4.120 -0.002 0.000 0.249 27 V C 2.410 178.464 176.094 -0.066 0.000 1.059 27 V CA 2.256 64.578 62.300 0.036 0.000 1.051 27 V CB -0.842 31.065 31.823 0.140 0.000 0.658 27 V HN 0.271 nan 8.190 nan 0.000 0.455 28 K N 0.895 121.256 120.400 -0.066 0.000 1.969 28 K HA -0.230 4.089 4.320 -0.002 0.000 0.216 28 K C 2.290 178.849 176.600 -0.069 0.000 1.048 28 K CA 2.169 58.389 56.287 -0.110 0.000 0.948 28 K CB -0.566 31.886 32.500 -0.080 0.000 0.726 28 K HN 0.333 nan 8.250 nan 0.000 0.442 29 R N -0.547 119.940 120.500 -0.023 0.000 2.134 29 R HA -0.248 4.090 4.340 -0.002 0.000 0.248 29 R C 1.955 178.210 176.300 -0.074 0.000 1.143 29 R CA 2.347 58.425 56.100 -0.037 0.000 0.957 29 R CB -0.752 29.547 30.300 -0.002 0.000 0.867 29 R HN 0.469 nan 8.270 nan 0.000 0.441 30 H N -1.038 117.957 119.070 -0.126 0.000 2.560 30 H HA -0.031 4.524 4.556 -0.002 0.000 0.283 30 H C 0.315 175.537 175.328 -0.177 0.000 1.028 30 H CA 1.388 57.355 56.048 -0.135 0.000 1.221 30 H CB 0.291 29.877 29.762 -0.293 0.000 1.363 30 H HN 0.314 nan 8.280 nan 0.000 0.594 31 L N -4.454 116.729 121.223 -0.066 0.000 3.259 31 L HA 0.434 4.772 4.340 -0.002 0.000 0.292 31 L C 0.701 177.518 176.870 -0.088 0.000 1.219 31 L CA -0.009 54.772 54.840 -0.100 0.000 1.035 31 L CB 0.217 42.208 42.059 -0.113 0.000 1.424 31 L HN -0.135 nan 8.230 nan 0.000 0.603 32 T N -1.501 113.005 114.554 -0.080 0.000 3.151 32 T HA 0.434 4.783 4.350 -0.002 0.000 0.257 32 T C 1.298 175.959 174.700 -0.065 0.000 0.872 32 T CA 0.524 62.584 62.100 -0.067 0.000 0.873 32 T CB 0.910 69.739 68.868 -0.064 0.000 1.272 32 T HN 0.383 nan 8.240 nan 0.000 0.543 33 G N 2.690 111.445 108.800 -0.076 0.000 2.225 33 G HA2 -0.263 3.695 3.960 -0.002 0.000 0.254 33 G HA3 -0.263 3.695 3.960 -0.002 0.000 0.254 33 G C -0.013 174.851 174.900 -0.060 0.000 0.988 33 G CA 0.373 45.417 45.100 -0.092 0.000 0.625 33 G HN 0.735 nan 8.290 nan 0.000 0.527 34 E N -0.162 120.018 120.200 -0.034 0.000 2.383 34 E HA 0.474 4.823 4.350 -0.002 0.000 0.264 34 E C -0.340 176.299 176.600 0.066 0.000 1.050 34 E CA -0.740 55.661 56.400 0.003 0.000 0.896 34 E CB 0.784 30.471 29.700 -0.022 0.000 0.982 34 E HN 0.412 nan 8.360 nan 0.000 0.424 35 F N 2.508 122.423 119.950 -0.058 0.000 2.309 35 F HA 0.219 4.745 4.527 -0.002 0.000 0.366 35 F C -0.274 175.515 175.800 -0.019 0.000 1.104 35 F CA -1.461 56.514 58.000 -0.042 0.000 1.179 35 F CB 0.449 39.422 39.000 -0.045 0.000 1.437 35 F HN 0.482 nan 8.300 nan 0.000 0.528 36 E N 4.892 124.846 120.200 -0.411 0.000 2.341 36 E HA -0.022 4.327 4.350 -0.002 0.000 0.256 36 E C 0.707 176.870 176.600 -0.730 0.000 1.125 36 E CA 0.310 56.464 56.400 -0.411 0.000 0.939 36 E CB 0.410 29.982 29.700 -0.213 0.000 0.991 36 E HN 0.758 nan 8.360 nan 0.000 0.458 37 K N 3.040 123.083 120.400 -0.595 0.000 2.400 37 K HA 0.128 4.447 4.320 -0.002 0.000 0.194 37 K C 0.184 176.669 176.600 -0.191 0.000 1.033 37 K CA 0.000 55.995 56.287 -0.487 0.000 1.021 37 K CB 0.346 32.713 32.500 -0.223 0.000 0.808 37 K HN 0.019 nan 8.250 nan 0.000 0.505 38 K N 1.791 122.111 120.400 -0.134 0.000 2.234 38 K HA 0.063 4.381 4.320 -0.002 0.000 0.282 38 K C -1.002 175.626 176.600 0.047 0.000 1.039 38 K CA -0.675 55.594 56.287 -0.031 0.000 0.928 38 K CB 0.622 33.099 32.500 -0.037 0.000 1.039 38 K HN 0.035 nan 8.250 nan 0.000 0.470 39 Y N 3.374 123.638 120.300 -0.059 0.000 2.539 39 Y HA 0.176 4.725 4.550 -0.002 0.000 0.352 39 Y C -0.706 175.180 175.900 -0.024 0.000 1.004 39 Y CA -0.834 57.244 58.100 -0.037 0.000 1.278 39 Y CB 0.329 38.780 38.460 -0.015 0.000 1.136 39 Y HN 0.154 nan 8.280 nan 0.000 0.528 40 V N 7.228 127.104 119.914 -0.063 0.000 2.340 40 V HA 0.474 4.593 4.120 -0.002 0.000 0.277 40 V C 0.092 176.074 176.094 -0.188 0.000 1.017 40 V CA -0.972 61.194 62.300 -0.224 0.000 0.820 40 V CB 0.524 32.291 31.823 -0.094 0.000 1.028 40 V HN 1.020 nan 8.190 nan 0.000 0.436 41 A N 3.702 126.284 122.820 -0.396 0.000 2.600 41 A HA 0.139 4.458 4.320 -0.002 0.000 0.244 41 A C 0.836 178.400 177.584 -0.034 0.000 1.016 41 A CA 0.675 52.622 52.037 -0.150 0.000 0.778 41 A CB -0.182 18.709 19.000 -0.182 0.000 0.920 41 A HN 0.749 nan 8.150 nan 0.000 0.513 42 T N 5.134 119.710 114.554 0.037 0.000 2.987 42 T HA 0.329 4.678 4.350 -0.002 0.000 0.288 42 T C 0.145 174.855 174.700 0.016 0.000 0.981 42 T CA -0.120 61.998 62.100 0.029 0.000 1.031 42 T CB -0.625 68.272 68.868 0.048 0.000 0.976 42 T HN 0.401 nan 8.240 nan 0.000 0.612 43 L N 3.780 125.004 121.223 0.002 0.000 2.534 43 L HA 0.349 4.688 4.340 -0.002 0.000 0.271 43 L C 1.526 178.404 176.870 0.013 0.000 1.178 43 L CA 1.304 56.150 54.840 0.010 0.000 0.907 43 L CB -0.694 41.365 42.059 0.000 0.000 1.164 43 L HN 0.882 nan 8.230 nan 0.000 0.482 44 G N 2.861 111.690 108.800 0.049 0.000 2.687 44 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.303 44 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.303 44 G C -0.175 174.724 174.900 -0.002 0.000 1.209 44 G CA 0.137 45.291 45.100 0.089 0.000 0.968 44 G HN 0.934 nan 8.290 nan 0.000 0.549 45 V N 1.027 120.888 119.914 -0.087 0.000 2.817 45 V HA 0.660 4.779 4.120 -0.002 0.000 0.303 45 V C -1.305 174.631 176.094 -0.263 0.000 1.151 45 V CA -0.289 61.852 62.300 -0.265 0.000 0.929 45 V CB 1.809 33.329 31.823 -0.505 0.000 1.030 45 V HN 0.773 nan 8.190 nan 0.000 0.427 46 E N 4.572 124.602 120.200 -0.283 0.000 2.129 46 E HA 0.487 4.835 4.350 -0.002 0.000 0.268 46 E C -1.114 175.137 176.600 -0.582 0.000 0.900 46 E CA -0.604 55.550 56.400 -0.411 0.000 0.755 46 E CB 2.283 31.774 29.700 -0.348 0.000 1.117 46 E HN 0.552 nan 8.360 nan 0.000 0.410 47 V N 5.321 124.850 119.914 -0.642 0.000 2.389 47 V HA 0.100 4.219 4.120 -0.002 0.000 0.264 47 V C -0.142 175.677 176.094 -0.459 0.000 1.049 47 V CA -0.324 61.619 62.300 -0.594 0.000 0.932 47 V CB 0.064 31.443 31.823 -0.740 0.000 1.011 47 V HN 0.592 nan 8.190 nan 0.000 0.475 48 H N 6.586 125.622 119.070 -0.057 0.000 2.481 48 H HA 0.448 5.002 4.556 -0.002 0.000 0.333 48 H C -2.512 172.834 175.328 0.030 0.000 1.066 48 H CA -2.077 53.961 56.048 -0.016 0.000 1.209 48 H CB 2.421 32.185 29.762 0.003 0.000 1.445 48 H HN 0.406 nan 8.280 nan 0.000 0.488 49 P HA 0.350 nan 4.420 nan 0.000 0.298 49 P C -0.751 176.551 177.300 0.004 0.000 1.314 49 P CA -0.602 62.548 63.100 0.084 0.000 0.854 49 P CB 1.859 33.585 31.700 0.044 0.000 1.019 50 L N 3.346 124.553 121.223 -0.027 0.000 2.365 50 L HA 0.608 4.947 4.340 -0.002 0.000 0.273 50 L C 0.314 177.001 176.870 -0.304 0.000 1.000 50 L CA -1.280 53.409 54.840 -0.252 0.000 0.819 50 L CB 2.289 44.090 42.059 -0.430 0.000 1.284 50 L HN 0.194 nan 8.230 nan 0.000 0.418 51 V N -0.981 118.669 119.914 -0.440 0.000 2.667 51 V HA 0.675 4.794 4.120 -0.002 0.000 0.308 51 V C -0.921 174.837 176.094 -0.561 0.000 1.048 51 V CA -0.622 61.462 62.300 -0.361 0.000 0.928 51 V CB 1.863 33.550 31.823 -0.227 0.000 1.004 51 V HN 0.472 nan 8.190 nan 0.000 0.444 52 F N 0.831 120.728 119.950 -0.088 0.000 2.588 52 F HA 0.673 5.198 4.527 -0.002 0.000 0.310 52 F C -0.174 175.608 175.800 -0.031 0.000 1.082 52 F CA -0.577 57.435 58.000 0.021 0.000 0.929 52 F CB 2.134 41.255 39.000 0.201 0.000 1.254 52 F HN 0.616 nan 8.300 nan 0.000 0.455 53 H N -0.234 119.065 119.070 0.382 0.000 2.459 53 H HA 0.597 5.152 4.556 -0.002 0.000 0.332 53 H C 0.034 175.545 175.328 0.305 0.000 1.094 53 H CA -0.455 55.747 56.048 0.256 0.000 1.224 53 H CB 1.627 31.484 29.762 0.157 0.000 1.449 53 H HN 0.657 nan 8.280 nan 0.000 0.484 54 T N -0.836 113.876 114.554 0.262 0.000 2.888 54 T HA 0.138 4.486 4.350 -0.002 0.000 0.288 54 T C 1.114 175.881 174.700 0.111 0.000 1.063 54 T CA -1.026 61.170 62.100 0.161 0.000 1.010 54 T CB 1.093 70.004 68.868 0.072 0.000 1.214 54 T HN 0.704 nan 8.240 nan 0.000 0.533 55 N N 0.086 118.822 118.700 0.059 0.000 2.609 55 N HA -0.072 4.667 4.740 -0.002 0.000 0.190 55 N C 0.867 176.399 175.510 0.037 0.000 1.157 55 N CA 0.235 53.312 53.050 0.045 0.000 0.918 55 N CB -0.085 38.414 38.487 0.020 0.000 0.978 55 N HN 0.573 nan 8.380 nan 0.000 0.448 56 R N 0.173 120.694 120.500 0.036 0.000 2.652 56 R HA 0.307 4.646 4.340 -0.002 0.000 0.372 56 R C 0.217 176.536 176.300 0.030 0.000 1.104 56 R CA 0.203 56.319 56.100 0.027 0.000 1.072 56 R CB 0.756 31.067 30.300 0.017 0.000 1.367 56 R HN 0.298 nan 8.270 nan 0.000 0.577 57 G N 1.785 110.613 108.800 0.048 0.000 2.655 57 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.680 57 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.680 57 G C -3.032 171.871 174.900 0.004 0.000 1.302 57 G CA -1.191 43.931 45.100 0.037 0.000 0.872 57 G HN 0.011 nan 8.290 nan 0.000 0.540 58 P HA 0.604 nan 4.420 nan 0.000 0.290 58 P C -0.028 177.150 177.300 -0.203 0.000 1.276 58 P CA -0.363 62.568 63.100 -0.281 0.000 0.808 58 P CB 1.138 32.536 31.700 -0.504 0.000 0.966 59 I N -0.769 119.694 120.570 -0.178 0.000 2.740 59 I HA 0.662 4.830 4.170 -0.002 0.000 0.303 59 I C -0.661 175.305 176.117 -0.252 0.000 1.044 59 I CA -1.427 59.736 61.300 -0.229 0.000 1.064 59 I CB 2.938 40.844 38.000 -0.155 0.000 1.249 59 I HN 0.161 nan 8.210 nan 0.000 0.433 60 K N 4.724 124.925 120.400 -0.331 0.000 2.450 60 K HA 0.506 4.825 4.320 -0.002 0.000 0.257 60 K C -1.892 174.644 176.600 -0.108 0.000 0.953 60 K CA -0.437 55.730 56.287 -0.201 0.000 0.844 60 K CB 1.259 33.674 32.500 -0.142 0.000 1.103 60 K HN 0.606 nan 8.250 nan 0.000 0.429 61 F N 3.015 123.082 119.950 0.194 0.000 2.411 61 F HA 0.255 4.781 4.527 -0.002 0.000 0.350 61 F C 0.735 176.681 175.800 0.243 0.000 1.114 61 F CA -0.790 57.407 58.000 0.329 0.000 1.135 61 F CB 1.002 40.288 39.000 0.476 0.000 1.120 61 F HN 0.442 nan 8.300 nan 0.000 0.495 62 N N 3.766 122.762 118.700 0.493 0.000 2.918 62 N HA 0.115 4.854 4.740 -0.002 0.000 0.247 62 N C -0.758 175.070 175.510 0.530 0.000 1.117 62 N CA -0.110 53.188 53.050 0.414 0.000 1.005 62 N CB 1.034 39.770 38.487 0.416 0.000 1.297 62 N HN 0.222 nan 8.380 nan 0.000 0.513 63 V N 2.121 122.303 119.914 0.448 0.000 2.434 63 V HA -0.099 4.020 4.120 -0.002 0.000 0.281 63 V C 0.101 176.438 176.094 0.405 0.000 1.005 63 V CA -0.097 62.464 62.300 0.436 0.000 1.089 63 V CB -0.436 31.624 31.823 0.395 0.000 0.978 63 V HN 0.445 nan 8.190 nan 0.000 0.474 64 W N 3.937 125.301 121.300 0.106 0.000 2.318 64 W HA 0.286 4.946 4.660 -0.001 0.000 0.362 64 W C 0.575 177.070 176.519 -0.041 0.000 0.978 64 W CA -1.061 56.286 57.345 0.004 0.000 1.509 64 W CB 0.093 29.552 29.460 -0.001 0.000 1.437 64 W HN 0.520 nan 8.180 nan 0.000 0.361 65 D N 2.563 123.029 120.400 0.110 0.000 2.371 65 D HA 0.046 4.685 4.640 -0.002 0.000 0.256 65 D C 0.480 176.733 176.300 -0.077 0.000 1.193 65 D CA 0.508 54.551 54.000 0.072 0.000 0.881 65 D CB 0.989 41.883 40.800 0.157 0.000 1.143 65 D HN 0.312 nan 8.370 nan 0.000 0.473 66 T N 0.238 114.729 114.554 -0.105 0.000 2.938 66 T HA 0.723 5.072 4.350 -0.002 0.000 0.285 66 T C -0.247 174.404 174.700 -0.082 0.000 1.028 66 T CA -0.997 60.978 62.100 -0.209 0.000 1.005 66 T CB 1.535 70.271 68.868 -0.220 0.000 1.157 66 T HN 0.319 nan 8.240 nan 0.000 0.550 67 A N 0.224 123.034 122.820 -0.017 0.000 2.260 67 A HA 0.640 4.959 4.320 -0.002 0.000 0.308 67 A C 1.277 178.929 177.584 0.114 0.000 1.254 67 A CA -0.431 51.642 52.037 0.061 0.000 0.874 67 A CB -0.022 19.031 19.000 0.089 0.000 1.153 67 A HN 1.229 nan 8.150 nan 0.000 0.527 68 G N 1.073 109.937 108.800 0.107 0.000 3.094 68 G HA2 0.174 4.133 3.960 -0.002 0.000 0.208 68 G HA3 0.174 4.133 3.960 -0.002 0.000 0.208 68 G C 0.766 175.824 174.900 0.263 0.000 1.189 68 G CA 0.374 45.596 45.100 0.203 0.000 0.856 68 G HN 0.699 nan 8.290 nan 0.000 0.510 69 Q N 0.085 119.994 119.800 0.182 0.000 2.481 69 Q HA 0.127 4.466 4.340 -0.002 0.000 0.219 69 Q C 0.836 176.864 176.000 0.046 0.000 0.920 69 Q CA 0.005 55.874 55.803 0.109 0.000 0.915 69 Q CB 0.196 28.984 28.738 0.083 0.000 1.057 69 Q HN 0.540 nan 8.270 nan 0.000 0.581 70 E N 2.146 122.399 120.200 0.089 0.000 3.072 70 E HA -0.117 4.231 4.350 -0.002 0.000 0.241 70 E C -0.617 175.913 176.600 -0.117 0.000 0.962 70 E CA 0.377 56.804 56.400 0.045 0.000 0.955 70 E CB 0.112 29.902 29.700 0.149 0.000 0.899 70 E HN 0.073 nan 8.360 nan 0.000 0.547 71 K N 3.027 123.297 120.400 -0.216 0.000 2.489 71 K HA -0.001 4.317 4.320 -0.002 0.000 0.278 71 K C -0.235 176.138 176.600 -0.378 0.000 1.000 71 K CA -0.093 55.918 56.287 -0.460 0.000 1.012 71 K CB 0.264 32.646 32.500 -0.196 0.000 0.903 71 K HN 0.248 nan 8.250 nan 0.000 0.485 72 F N 0.987 120.877 119.950 -0.100 0.000 2.572 72 F HA 0.328 4.854 4.527 -0.002 0.000 0.370 72 F C 1.265 177.072 175.800 0.011 0.000 1.103 72 F CA -0.082 57.895 58.000 -0.038 0.000 1.286 72 F CB 0.133 39.020 39.000 -0.188 0.000 1.105 72 F HN 0.596 nan 8.300 nan 0.000 0.583 73 G N 0.720 109.665 108.800 0.241 0.000 2.321 73 G HA2 0.392 4.351 3.960 -0.002 0.000 0.296 73 G HA3 0.392 4.351 3.960 -0.002 0.000 0.296 73 G C 0.421 175.398 174.900 0.128 0.000 1.287 73 G CA -0.356 44.833 45.100 0.149 0.000 0.846 73 G HN 0.845 nan 8.290 nan 0.000 0.508 74 G N -0.573 108.274 108.800 0.077 0.000 2.471 74 G HA2 0.055 4.013 3.960 -0.002 0.000 0.219 74 G HA3 0.055 4.013 3.960 -0.002 0.000 0.219 74 G C 1.651 176.554 174.900 0.004 0.000 1.125 74 G CA 0.867 46.000 45.100 0.055 0.000 0.775 74 G HN 0.491 nan 8.290 nan 0.000 0.548 75 L N -0.704 120.513 121.223 -0.011 0.000 2.450 75 L HA 0.050 4.389 4.340 -0.002 0.000 0.224 75 L C 2.840 179.609 176.870 -0.168 0.000 1.149 75 L CA 0.563 55.365 54.840 -0.063 0.000 0.816 75 L CB -0.086 41.949 42.059 -0.041 0.000 0.932 75 L HN 0.183 nan 8.230 nan 0.000 0.449 76 R N -0.856 119.543 120.500 -0.169 0.000 2.265 76 R HA -0.043 4.296 4.340 -0.002 0.000 0.194 76 R C 1.475 177.443 176.300 -0.554 0.000 0.931 76 R CA 0.026 55.857 56.100 -0.448 0.000 1.032 76 R CB 0.195 30.365 30.300 -0.217 0.000 0.980 76 R HN 0.167 nan 8.270 nan 0.000 0.497 77 D N 0.176 120.466 120.400 -0.184 0.000 2.242 77 D HA -0.230 4.409 4.640 -0.002 0.000 0.190 77 D C 1.732 177.950 176.300 -0.137 0.000 1.012 77 D CA 1.868 55.839 54.000 -0.048 0.000 0.875 77 D CB -0.563 40.245 40.800 0.013 0.000 0.922 77 D HN 0.420 nan 8.370 nan 0.000 0.448 78 G N -0.365 108.311 108.800 -0.206 0.000 2.556 78 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.220 78 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.220 78 G C 1.321 176.222 174.900 0.002 0.000 1.156 78 G CA 1.381 46.428 45.100 -0.088 0.000 0.766 78 G HN 0.273 nan 8.290 nan 0.000 0.583 79 Y N 0.024 120.251 120.300 -0.121 0.000 2.114 79 Y HA -0.056 4.493 4.550 -0.002 0.000 0.284 79 Y C 2.725 178.462 175.900 -0.273 0.000 1.143 79 Y CA 0.599 58.608 58.100 -0.151 0.000 1.135 79 Y CB -1.420 36.931 38.460 -0.182 0.000 0.980 79 Y HN 0.388 nan 8.280 nan 0.000 0.499 80 Y N -0.352 120.008 120.300 0.100 0.000 2.128 80 Y HA -0.179 4.369 4.550 -0.002 0.000 0.284 80 Y C 1.486 177.342 175.900 -0.072 0.000 1.154 80 Y CA -0.311 57.796 58.100 0.011 0.000 1.149 80 Y CB -0.353 38.139 38.460 0.054 0.000 0.976 80 Y HN -0.072 nan 8.280 nan 0.000 0.505 81 I N 2.126 122.746 120.570 0.083 0.000 3.115 81 I HA -0.338 3.831 4.170 -0.002 0.000 0.315 81 I C 1.172 177.258 176.117 -0.051 0.000 1.211 81 I CA 1.023 62.333 61.300 0.016 0.000 1.453 81 I CB 0.097 38.100 38.000 0.005 0.000 1.307 81 I HN 0.580 nan 8.210 nan 0.000 0.568 82 Q N 1.539 121.329 119.800 -0.016 0.000 2.363 82 Q HA -0.284 4.055 4.340 -0.002 0.000 0.253 82 Q C 0.426 176.403 176.000 -0.038 0.000 1.031 82 Q CA 0.869 56.662 55.803 -0.016 0.000 1.048 82 Q CB -0.873 27.862 28.738 -0.005 0.000 1.545 82 Q HN 0.745 nan 8.270 nan 0.000 0.546 83 A N 0.222 123.008 122.820 -0.056 0.000 2.346 83 A HA 0.180 4.499 4.320 -0.002 0.000 0.255 83 A C 0.800 178.400 177.584 0.026 0.000 1.113 83 A CA 0.454 52.460 52.037 -0.052 0.000 0.798 83 A CB 0.391 19.373 19.000 -0.029 0.000 1.073 83 A HN 0.424 nan 8.150 nan 0.000 0.502 84 Q N -1.680 118.161 119.800 0.067 0.000 2.081 84 Q HA 0.291 4.629 4.340 -0.002 0.000 0.220 84 Q C -0.617 175.419 176.000 0.060 0.000 0.775 84 Q CA 0.352 56.202 55.803 0.078 0.000 0.983 84 Q CB 0.794 29.619 28.738 0.144 0.000 1.188 84 Q HN 1.015 nan 8.270 nan 0.000 0.458 85 C N -2.999 116.346 119.300 0.075 0.000 3.056 85 C HA 0.937 5.396 4.460 -0.002 0.000 0.336 85 C C -1.491 173.540 174.990 0.068 0.000 1.356 85 C CA -0.619 58.442 59.018 0.073 0.000 1.216 85 C CB 0.949 28.736 27.740 0.080 0.000 1.391 85 C HN 0.259 nan 8.230 nan 0.000 0.445 86 A N 0.125 122.974 122.820 0.050 0.000 2.567 86 A HA 0.861 5.180 4.320 -0.002 0.000 0.291 86 A C -1.884 175.694 177.584 -0.010 0.000 1.048 86 A CA -0.486 51.572 52.037 0.036 0.000 0.661 86 A CB 0.641 19.675 19.000 0.056 0.000 1.288 86 A HN 1.484 nan 8.150 nan 0.000 0.424 87 I N 1.016 121.564 120.570 -0.036 0.000 2.499 87 I HA 0.435 4.604 4.170 -0.002 0.000 0.288 87 I C -0.973 175.104 176.117 -0.067 0.000 1.048 87 I CA -0.331 60.910 61.300 -0.098 0.000 1.062 87 I CB 1.920 39.794 38.000 -0.211 0.000 1.238 87 I HN 0.510 nan 8.210 nan 0.000 0.426 88 I N 6.180 126.734 120.570 -0.027 0.000 2.354 88 I HA 0.471 4.640 4.170 -0.002 0.000 0.292 88 I C -0.315 175.803 176.117 0.003 0.000 0.989 88 I CA -0.383 60.922 61.300 0.007 0.000 1.188 88 I CB 1.820 39.904 38.000 0.140 0.000 1.342 88 I HN 0.530 nan 8.210 nan 0.000 0.457 89 M N 7.711 127.284 119.600 -0.045 0.000 2.535 89 M HA 0.642 5.121 4.480 -0.002 0.000 0.314 89 M C -1.612 174.765 176.300 0.128 0.000 1.153 89 M CA -0.542 54.735 55.300 -0.038 0.000 0.924 89 M CB 2.147 34.650 32.600 -0.162 0.000 1.710 89 M HN 0.517 nan 8.290 nan 0.000 0.451 90 F N 0.351 120.294 119.950 -0.012 0.000 2.668 90 F HA 0.588 5.114 4.527 -0.002 0.000 0.309 90 F C -1.586 174.225 175.800 0.019 0.000 1.117 90 F CA -1.187 56.843 58.000 0.049 0.000 0.951 90 F CB 0.919 40.005 39.000 0.144 0.000 1.323 90 F HN 0.452 nan 8.300 nan 0.000 0.451 91 D N 1.983 122.439 120.400 0.094 0.000 2.347 91 D HA 0.215 4.854 4.640 -0.002 0.000 0.235 91 D C 0.919 177.245 176.300 0.044 0.000 1.149 91 D CA -0.201 53.778 54.000 -0.035 0.000 0.850 91 D CB 1.830 42.642 40.800 0.021 0.000 1.061 91 D HN 0.497 nan 8.370 nan 0.000 0.487 92 V N 3.480 123.307 119.914 -0.146 0.000 2.764 92 V HA -0.237 3.882 4.120 -0.002 0.000 0.261 92 V C 2.071 178.186 176.094 0.034 0.000 1.108 92 V CA 2.525 64.803 62.300 -0.037 0.000 1.129 92 V CB -0.774 30.966 31.823 -0.137 0.000 0.701 92 V HN 0.819 nan 8.190 nan 0.000 0.495 93 T N -4.436 110.135 114.554 0.027 0.000 3.105 93 T HA 0.168 4.517 4.350 -0.002 0.000 0.253 93 T C 0.661 175.399 174.700 0.063 0.000 1.047 93 T CA 0.505 62.625 62.100 0.034 0.000 0.944 93 T CB 0.354 69.229 68.868 0.012 0.000 1.016 93 T HN 0.280 nan 8.240 nan 0.000 0.544 94 S N 0.818 116.583 115.700 0.109 0.000 2.718 94 S HA 0.418 4.887 4.470 -0.002 0.000 0.294 94 S C 0.972 175.675 174.600 0.172 0.000 1.157 94 S CA -0.913 57.361 58.200 0.123 0.000 1.121 94 S CB 1.180 64.454 63.200 0.122 0.000 1.015 94 S HN 0.449 nan 8.310 nan 0.000 0.479 95 R N 3.704 124.285 120.500 0.134 0.000 2.083 95 R HA -0.067 4.272 4.340 -0.002 0.000 0.237 95 R C 1.507 177.888 176.300 0.134 0.000 1.137 95 R CA 2.273 58.464 56.100 0.151 0.000 0.951 95 R CB -0.694 29.667 30.300 0.101 0.000 0.851 95 R HN 0.595 nan 8.270 nan 0.000 0.434 96 V N 0.184 120.157 119.914 0.098 0.000 2.370 96 V HA -0.299 3.819 4.120 -0.002 0.000 0.252 96 V C 2.334 178.491 176.094 0.104 0.000 1.068 96 V CA 2.399 64.745 62.300 0.077 0.000 1.061 96 V CB -0.774 31.093 31.823 0.074 0.000 0.656 96 V HN 0.551 nan 8.190 nan 0.000 0.455 97 T N -1.685 112.970 114.554 0.168 0.000 2.867 97 T HA -0.181 4.168 4.350 -0.002 0.000 0.268 97 T C 1.692 176.540 174.700 0.247 0.000 1.057 97 T CA 1.501 63.743 62.100 0.238 0.000 1.136 97 T CB -0.187 68.848 68.868 0.279 0.000 0.874 97 T HN 0.650 nan 8.240 nan 0.000 0.466 98 Y N 1.507 121.800 120.300 -0.011 0.000 2.206 98 Y HA 0.199 4.748 4.550 -0.002 0.000 0.292 98 Y C 2.112 177.819 175.900 -0.322 0.000 1.123 98 Y CA 1.209 59.062 58.100 -0.413 0.000 1.142 98 Y CB -0.436 37.713 38.460 -0.519 0.000 1.006 98 Y HN -0.020 nan 8.280 nan 0.000 0.518 99 K N 0.833 121.027 120.400 -0.344 0.000 2.286 99 K HA -0.185 4.134 4.320 -0.002 0.000 0.203 99 K C 1.434 177.830 176.600 -0.339 0.000 1.045 99 K CA 1.613 57.655 56.287 -0.407 0.000 0.935 99 K CB -0.344 32.040 32.500 -0.194 0.000 0.737 99 K HN 0.373 nan 8.250 nan 0.000 0.460 100 N N -1.071 117.520 118.700 -0.183 0.000 2.422 100 N HA -0.017 4.722 4.740 -0.002 0.000 0.181 100 N C 1.063 176.497 175.510 -0.128 0.000 1.080 100 N CA 0.197 53.175 53.050 -0.119 0.000 0.893 100 N CB 0.313 38.861 38.487 0.102 0.000 0.973 100 N HN -0.123 nan 8.380 nan 0.000 0.456 101 V N 1.794 121.599 119.914 -0.180 0.000 2.250 101 V HA -0.232 3.887 4.120 -0.002 0.000 0.250 101 V C -0.614 175.264 176.094 -0.360 0.000 1.060 101 V CA 1.982 64.182 62.300 -0.166 0.000 1.030 101 V CB -1.393 30.169 31.823 -0.434 0.000 0.643 101 V HN 0.246 nan 8.190 nan 0.000 0.445 102 P HA -0.159 nan 4.420 nan 0.000 0.216 102 P C 1.434 178.571 177.300 -0.271 0.000 1.157 102 P CA 1.721 64.456 63.100 -0.607 0.000 0.880 102 P CB -0.182 31.215 31.700 -0.504 0.000 0.791 103 N N -2.051 116.371 118.700 -0.463 0.000 2.188 103 N HA -0.149 4.590 4.740 -0.002 0.000 0.184 103 N C 1.818 176.963 175.510 -0.609 0.000 1.018 103 N CA 1.152 53.736 53.050 -0.777 0.000 0.858 103 N CB -0.629 36.953 38.487 -1.508 0.000 0.989 103 N HN 0.330 nan 8.380 nan 0.000 0.426 104 W N 1.033 122.245 121.300 -0.146 0.000 2.353 104 W HA -0.075 4.583 4.660 -0.002 0.000 0.319 104 W C 1.511 178.038 176.519 0.014 0.000 1.207 104 W CA 0.355 57.753 57.345 0.088 0.000 1.291 104 W CB -0.565 28.987 29.460 0.153 0.000 1.159 104 W HN 0.107 nan 8.180 nan 0.000 0.478 105 H N 0.803 119.984 119.070 0.185 0.000 3.224 105 H HA 0.168 4.723 4.556 -0.002 0.000 0.265 105 H C 0.900 176.271 175.328 0.072 0.000 1.461 105 H CA 1.294 57.431 56.048 0.148 0.000 1.509 105 H CB -0.147 29.781 29.762 0.277 0.000 1.686 105 H HN 0.293 nan 8.280 nan 0.000 0.514 106 R N 2.722 123.165 120.500 -0.096 0.000 1.979 106 R HA -0.145 4.193 4.340 -0.002 0.000 0.028 106 R C 0.698 176.921 176.300 -0.127 0.000 0.822 106 R CA 0.570 56.627 56.100 -0.071 0.000 3.465 106 R CB -0.742 29.537 30.300 -0.034 0.000 0.778 106 R HN 0.471 nan 8.270 nan 0.000 0.573 107 D N 1.084 121.421 120.400 -0.106 0.000 2.264 107 D HA -0.052 4.587 4.640 -0.002 0.000 0.208 107 D C 1.611 177.719 176.300 -0.319 0.000 0.966 107 D CA 1.285 55.259 54.000 -0.043 0.000 0.864 107 D CB 0.244 41.154 40.800 0.185 0.000 0.933 107 D HN 0.368 nan 8.370 nan 0.000 0.499 108 L N -0.205 120.774 121.223 -0.408 0.000 2.121 108 L HA -0.015 4.324 4.340 -0.002 0.000 0.200 108 L C 2.055 178.672 176.870 -0.421 0.000 1.077 108 L CA 0.803 55.242 54.840 -0.668 0.000 0.766 108 L CB -0.197 41.627 42.059 -0.391 0.000 0.931 108 L HN 0.070 nan 8.230 nan 0.000 0.452 109 V N -2.605 117.092 119.914 -0.362 0.000 3.444 109 V HA -0.100 4.018 4.120 -0.002 0.000 0.271 109 V C 2.210 178.219 176.094 -0.142 0.000 1.188 109 V CA 1.116 63.262 62.300 -0.256 0.000 1.168 109 V CB -1.121 30.525 31.823 -0.296 0.000 0.810 109 V HN 0.468 nan 8.190 nan 0.000 0.500 110 R N 0.716 121.135 120.500 -0.135 0.000 2.161 110 R HA 0.040 4.379 4.340 -0.002 0.000 0.213 110 R C 1.937 178.219 176.300 -0.030 0.000 1.055 110 R CA 1.573 57.636 56.100 -0.061 0.000 0.996 110 R CB 0.320 30.599 30.300 -0.034 0.000 0.901 110 R HN 0.635 nan 8.270 nan 0.000 0.456 111 V N -2.707 117.185 119.914 -0.036 0.000 3.570 111 V HA 0.097 4.215 4.120 -0.002 0.000 0.257 111 V C 1.309 177.404 176.094 0.001 0.000 1.272 111 V CA 0.216 62.525 62.300 0.015 0.000 1.079 111 V CB 0.492 32.369 31.823 0.090 0.000 0.829 111 V HN 0.307 nan 8.190 nan 0.000 0.454 112 C N 0.241 119.519 119.300 -0.037 0.000 2.674 112 C HA 0.339 4.798 4.460 -0.002 0.000 0.276 112 C C 1.727 176.701 174.990 -0.027 0.000 1.300 112 C CA 0.638 59.640 59.018 -0.026 0.000 1.732 112 C CB -0.330 27.385 27.740 -0.040 0.000 2.076 112 C HN 0.803 nan 8.230 nan 0.000 0.548 113 E N 0.286 120.461 120.200 -0.043 0.000 3.996 113 E HA -0.343 4.006 4.350 -0.002 0.000 0.219 113 E C 0.319 176.910 176.600 -0.014 0.000 1.257 113 E CA 1.841 58.224 56.400 -0.027 0.000 2.137 113 E CB -1.185 28.509 29.700 -0.010 0.000 1.853 113 E HN 0.582 nan 8.360 nan 0.000 0.288 114 N N 1.513 120.213 118.700 0.001 0.000 2.707 114 N HA 0.394 5.132 4.740 -0.002 0.000 0.235 114 N C -1.128 174.396 175.510 0.022 0.000 1.028 114 N CA 0.012 53.072 53.050 0.017 0.000 0.906 114 N CB 0.205 38.702 38.487 0.016 0.000 1.131 114 N HN 0.364 nan 8.380 nan 0.000 0.509 115 I N -0.450 120.141 120.570 0.035 0.000 2.752 115 I HA 0.603 4.771 4.170 -0.002 0.000 0.295 115 I C -2.890 173.282 176.117 0.092 0.000 1.219 115 I CA -2.397 58.930 61.300 0.045 0.000 1.030 115 I CB 2.336 40.354 38.000 0.030 0.000 1.259 115 I HN 0.061 nan 8.210 nan 0.000 0.423 116 P HA 0.332 nan 4.420 nan 0.000 0.264 116 P C -1.036 176.403 177.300 0.232 0.000 1.183 116 P CA 0.443 63.692 63.100 0.249 0.000 0.763 116 P CB 0.333 32.153 31.700 0.200 0.000 0.807 117 I N 2.353 123.068 120.570 0.242 0.000 2.571 117 I HA 0.298 4.466 4.170 -0.002 0.000 0.289 117 I C -0.355 175.750 176.117 -0.019 0.000 1.115 117 I CA -1.247 60.124 61.300 0.120 0.000 1.045 117 I CB 2.316 40.411 38.000 0.159 0.000 1.238 117 I HN 0.072 nan 8.210 nan 0.000 0.424 118 V N 5.528 125.388 119.914 -0.090 0.000 2.459 118 V HA 0.617 4.736 4.120 -0.002 0.000 0.295 118 V C -1.027 174.980 176.094 -0.145 0.000 1.029 118 V CA -0.658 61.492 62.300 -0.250 0.000 0.874 118 V CB 1.772 33.429 31.823 -0.277 0.000 0.985 118 V HN 0.605 nan 8.190 nan 0.000 0.438 119 L N 7.238 128.394 121.223 -0.111 0.000 2.265 119 L HA 0.677 5.015 4.340 -0.002 0.000 0.288 119 L C -0.219 176.565 176.870 -0.144 0.000 1.058 119 L CA 0.240 55.114 54.840 0.056 0.000 0.809 119 L CB 0.374 42.619 42.059 0.310 0.000 1.179 119 L HN 0.950 nan 8.230 nan 0.000 0.429 120 C N 4.018 123.228 119.300 -0.149 0.000 2.319 120 C HA 0.707 5.166 4.460 -0.002 0.000 0.323 120 C C 0.822 175.482 174.990 -0.550 0.000 1.277 120 C CA -0.966 57.816 59.018 -0.394 0.000 1.517 120 C CB 0.521 28.006 27.740 -0.425 0.000 2.206 120 C HN 0.988 nan 8.230 nan 0.000 0.486 121 G N 2.968 111.341 108.800 -0.711 0.000 2.571 121 G HA2 0.341 4.300 3.960 -0.002 0.000 0.327 121 G HA3 0.341 4.300 3.960 -0.002 0.000 0.327 121 G C -0.301 174.197 174.900 -0.670 0.000 1.008 121 G CA -0.028 44.348 45.100 -1.206 0.000 1.136 121 G HN 0.778 nan 8.290 nan 0.000 0.444 122 N N 1.342 119.692 118.700 -0.583 0.000 2.379 122 N HA 0.221 4.960 4.740 -0.002 0.000 0.260 122 N C 0.739 176.111 175.510 -0.231 0.000 1.254 122 N CA -0.358 52.501 53.050 -0.318 0.000 0.958 122 N CB 0.342 38.697 38.487 -0.220 0.000 1.208 122 N HN 0.460 nan 8.380 nan 0.000 0.532 123 K N -0.946 119.375 120.400 -0.132 0.000 3.117 123 K HA -0.140 4.179 4.320 -0.002 0.000 0.269 123 K C 0.708 177.238 176.600 -0.115 0.000 1.098 123 K CA 0.654 56.888 56.287 -0.088 0.000 0.785 123 K CB -2.376 30.089 32.500 -0.058 0.000 1.242 123 K HN 0.423 nan 8.250 nan 0.000 0.491 124 V N -1.742 118.075 119.914 -0.161 0.000 3.305 124 V HA -0.193 3.925 4.120 -0.002 0.000 0.269 124 V C 2.089 178.105 176.094 -0.130 0.000 1.157 124 V CA 1.789 63.982 62.300 -0.178 0.000 1.157 124 V CB -0.336 31.311 31.823 -0.294 0.000 0.772 124 V HN 0.460 nan 8.190 nan 0.000 0.498 125 D N 0.747 121.085 120.400 -0.102 0.000 2.224 125 D HA -0.082 4.557 4.640 -0.002 0.000 0.205 125 D C 0.802 177.072 176.300 -0.051 0.000 0.965 125 D CA 0.180 54.138 54.000 -0.070 0.000 0.852 125 D CB -0.132 40.621 40.800 -0.079 0.000 0.947 125 D HN 0.483 nan 8.370 nan 0.000 0.494 126 I N 1.848 122.390 120.570 -0.047 0.000 2.752 126 I HA -0.068 4.101 4.170 -0.002 0.000 0.287 126 I C 1.846 177.948 176.117 -0.024 0.000 1.188 126 I CA 0.093 61.376 61.300 -0.028 0.000 1.427 126 I CB 0.652 38.640 38.000 -0.020 0.000 1.365 126 I HN -0.118 nan 8.210 nan 0.000 0.585 127 K N 3.835 124.226 120.400 -0.014 0.000 1.968 127 K HA -0.159 4.160 4.320 -0.002 0.000 0.222 127 K C -0.057 176.538 176.600 -0.008 0.000 1.043 127 K CA 1.648 57.929 56.287 -0.010 0.000 0.991 127 K CB -0.172 32.326 32.500 -0.004 0.000 0.744 127 K HN 0.675 nan 8.250 nan 0.000 0.445 128 D N 1.584 121.982 120.400 -0.003 0.000 2.479 128 D HA -0.014 4.625 4.640 -0.002 0.000 0.253 128 D C -0.256 176.043 176.300 -0.001 0.000 1.278 128 D CA 0.392 54.392 54.000 0.000 0.000 1.145 128 D CB 0.103 40.906 40.800 0.005 0.000 1.118 128 D HN 0.154 nan 8.370 nan 0.000 0.513 129 R N 1.862 122.358 120.500 -0.007 0.000 2.490 129 R HA 0.194 4.533 4.340 -0.002 0.000 0.278 129 R C 0.490 176.790 176.300 0.000 0.000 1.069 129 R CA -0.250 55.844 56.100 -0.010 0.000 1.080 129 R CB 0.771 31.057 30.300 -0.023 0.000 1.030 129 R HN 0.193 nan 8.270 nan 0.000 0.491 130 K N 1.833 122.239 120.400 0.010 0.000 2.273 130 K HA 0.152 4.471 4.320 -0.002 0.000 0.206 130 K C -0.130 176.476 176.600 0.011 0.000 1.072 130 K CA 0.204 56.504 56.287 0.021 0.000 0.953 130 K CB 0.669 33.194 32.500 0.043 0.000 1.043 130 K HN 0.270 nan 8.250 nan 0.000 0.477 131 V N 4.473 124.393 119.914 0.009 0.000 2.299 131 V HA 0.097 4.215 4.120 -0.002 0.000 0.255 131 V C -0.260 175.790 176.094 -0.072 0.000 1.100 131 V CA -0.255 62.007 62.300 -0.062 0.000 0.938 131 V CB 0.164 31.926 31.823 -0.102 0.000 1.139 131 V HN 0.188 nan 8.190 nan 0.000 0.490 132 K N 2.874 123.233 120.400 -0.069 0.000 2.219 132 K HA 0.449 4.768 4.320 -0.002 0.000 0.258 132 K C 1.543 178.092 176.600 -0.085 0.000 1.008 132 K CA 0.161 56.413 56.287 -0.059 0.000 0.928 132 K CB 0.811 33.289 32.500 -0.037 0.000 0.983 132 K HN 0.534 nan 8.250 nan 0.000 0.484 133 A N 2.588 125.373 122.820 -0.058 0.000 1.884 133 A HA -0.251 4.067 4.320 -0.002 0.000 0.219 133 A C 1.751 179.279 177.584 -0.093 0.000 1.197 133 A CA 1.620 53.621 52.037 -0.061 0.000 0.637 133 A CB -0.372 18.623 19.000 -0.007 0.000 0.827 133 A HN 0.682 nan 8.150 nan 0.000 0.450 134 K N -0.098 120.269 120.400 -0.054 0.000 1.972 134 K HA -0.154 4.165 4.320 -0.002 0.000 0.227 134 K C 2.108 178.673 176.600 -0.059 0.000 1.046 134 K CA 1.528 57.791 56.287 -0.040 0.000 1.013 134 K CB -1.389 31.098 32.500 -0.022 0.000 0.741 134 K HN 0.435 nan 8.250 nan 0.000 0.446 135 S N 0.971 116.639 115.700 -0.053 0.000 2.448 135 S HA -0.191 4.278 4.470 -0.002 0.000 0.250 135 S C 1.035 175.607 174.600 -0.046 0.000 1.088 135 S CA 0.892 59.069 58.200 -0.039 0.000 1.058 135 S CB -0.441 62.737 63.200 -0.036 0.000 0.873 135 S HN 0.221 nan 8.310 nan 0.000 0.473 136 I N 2.008 122.478 120.570 -0.167 0.000 2.671 136 I HA -0.008 4.161 4.170 -0.002 0.000 0.285 136 I C 1.065 177.189 176.117 0.012 0.000 1.148 136 I CA 0.614 61.784 61.300 -0.216 0.000 1.386 136 I CB 0.133 37.729 38.000 -0.674 0.000 1.406 136 I HN 0.048 nan 8.210 nan 0.000 0.540 137 V N 6.709 126.719 119.914 0.160 0.000 3.251 137 V HA -0.066 4.053 4.120 -0.002 0.000 0.239 137 V C 1.640 177.861 176.094 0.211 0.000 1.332 137 V CA 0.075 62.471 62.300 0.160 0.000 1.224 137 V CB -0.335 31.523 31.823 0.058 0.000 1.004 137 V HN 0.600 nan 8.190 nan 0.000 0.464 138 F N 2.738 122.737 119.950 0.082 0.000 2.127 138 F HA -0.368 4.158 4.527 -0.001 0.000 0.299 138 F C 2.672 178.486 175.800 0.024 0.000 1.068 138 F CA 2.718 60.720 58.000 0.003 0.000 1.263 138 F CB -0.248 38.727 39.000 -0.042 0.000 1.016 138 F HN 0.568 nan 8.300 nan 0.000 0.491 139 H N -1.161 117.902 119.070 -0.012 0.000 2.423 139 H HA -0.053 4.502 4.556 -0.002 0.000 0.297 139 H C 2.284 177.513 175.328 -0.164 0.000 1.075 139 H CA 1.501 57.498 56.048 -0.085 0.000 1.342 139 H CB -0.987 28.761 29.762 -0.024 0.000 1.395 139 H HN 0.139 nan 8.280 nan 0.000 0.530 140 R N 0.749 120.926 120.500 -0.539 0.000 2.073 140 R HA -0.012 4.327 4.340 -0.002 0.000 0.234 140 R C 2.253 178.370 176.300 -0.305 0.000 1.134 140 R CA 1.082 56.909 56.100 -0.456 0.000 0.952 140 R CB -0.066 29.995 30.300 -0.397 0.000 0.850 140 R HN 0.109 nan 8.270 nan 0.000 0.433 141 K N -0.138 120.059 120.400 -0.339 0.000 2.432 141 K HA 0.020 4.339 4.320 -0.002 0.000 0.196 141 K C 0.557 176.907 176.600 -0.415 0.000 1.038 141 K CA 0.733 56.808 56.287 -0.353 0.000 0.986 141 K CB 0.423 32.695 32.500 -0.379 0.000 0.782 141 K HN -0.099 nan 8.250 nan 0.000 0.485 142 K N -0.030 120.082 120.400 -0.480 0.000 2.501 142 K HA 0.120 4.439 4.320 -0.002 0.000 0.204 142 K C -0.727 175.757 176.600 -0.193 0.000 1.067 142 K CA -0.158 55.867 56.287 -0.436 0.000 1.060 142 K CB 0.157 32.124 32.500 -0.887 0.000 0.873 142 K HN 0.000 nan 8.250 nan 0.000 0.540 143 N N 0.910 119.527 118.700 -0.137 0.000 2.681 143 N HA -0.186 4.553 4.740 -0.002 0.000 0.259 143 N C -1.416 174.112 175.510 0.030 0.000 1.066 143 N CA 0.605 53.636 53.050 -0.032 0.000 0.717 143 N CB -0.888 37.606 38.487 0.012 0.000 0.885 143 N HN 0.194 nan 8.380 nan 0.000 0.547 144 L N -0.514 120.711 121.223 0.003 0.000 2.301 144 L HA 0.611 4.950 4.340 -0.002 0.000 0.264 144 L C 0.369 177.160 176.870 -0.132 0.000 1.016 144 L CA -1.131 53.706 54.840 -0.006 0.000 0.821 144 L CB 1.629 43.730 42.059 0.071 0.000 1.346 144 L HN 0.142 nan 8.230 nan 0.000 0.429 145 Q N 0.784 120.291 119.800 -0.488 0.000 2.214 145 Q HA 0.397 4.736 4.340 -0.002 0.000 0.251 145 Q C -1.779 173.870 176.000 -0.584 0.000 0.936 145 Q CA -0.232 55.068 55.803 -0.838 0.000 0.894 145 Q CB 1.553 29.015 28.738 -2.125 0.000 1.252 145 Q HN 0.393 nan 8.270 nan 0.000 0.448 146 Y N 2.656 122.512 120.300 -0.741 0.000 2.477 146 Y HA 0.623 5.172 4.550 -0.002 0.000 0.347 146 Y C -1.959 173.520 175.900 -0.701 0.000 0.981 146 Y CA -0.800 56.926 58.100 -0.624 0.000 1.033 146 Y CB 1.431 39.480 38.460 -0.686 0.000 1.245 146 Y HN 0.662 nan 8.280 nan 0.000 0.455 147 Y N 3.069 122.535 120.300 -1.389 0.000 2.401 147 Y HA 0.266 4.815 4.550 -0.002 0.000 0.330 147 Y C -0.857 174.450 175.900 -0.989 0.000 1.071 147 Y CA -1.596 55.973 58.100 -0.885 0.000 1.049 147 Y CB 1.541 39.729 38.460 -0.454 0.000 1.239 147 Y HN 0.599 nan 8.280 nan 0.000 0.437 148 D N 4.043 124.230 120.400 -0.354 0.000 2.350 148 D HA 0.556 5.194 4.640 -0.002 0.000 0.249 148 D C -0.193 175.927 176.300 -0.299 0.000 1.119 148 D CA 0.386 54.202 54.000 -0.307 0.000 0.886 148 D CB 0.681 41.323 40.800 -0.263 0.000 1.195 148 D HN 0.556 nan 8.370 nan 0.000 0.437 149 I N -1.970 118.423 120.570 -0.295 0.000 3.195 149 I HA 0.643 4.812 4.170 -0.002 0.000 0.313 149 I C -1.261 174.787 176.117 -0.115 0.000 1.237 149 I CA -0.836 60.382 61.300 -0.137 0.000 0.963 149 I CB 2.423 40.374 38.000 -0.081 0.000 1.278 149 I HN 0.214 nan 8.210 nan 0.000 0.460 150 S N 2.159 117.877 115.700 0.031 0.000 2.673 150 S HA 0.638 5.106 4.470 -0.002 0.000 0.256 150 S C 0.493 175.147 174.600 0.089 0.000 1.141 150 S CA 0.080 58.289 58.200 0.015 0.000 1.109 150 S CB 1.331 64.514 63.200 -0.028 0.000 1.101 150 S HN 1.106 nan 8.310 nan 0.000 0.471 151 A N 4.600 127.522 122.820 0.170 0.000 2.032 151 A HA -0.096 4.223 4.320 -0.002 0.000 0.221 151 A C 1.993 179.584 177.584 0.013 0.000 1.165 151 A CA 1.863 54.060 52.037 0.265 0.000 0.645 151 A CB -0.390 18.860 19.000 0.416 0.000 0.807 151 A HN 0.793 nan 8.150 nan 0.000 0.453 152 K N -0.020 120.227 120.400 -0.255 0.000 2.021 152 K HA -0.085 4.233 4.320 -0.002 0.000 0.205 152 K C 1.993 178.293 176.600 -0.500 0.000 1.047 152 K CA 1.562 57.322 56.287 -0.877 0.000 0.943 152 K CB -0.130 31.819 32.500 -0.919 0.000 0.725 152 K HN 0.568 nan 8.250 nan 0.000 0.439 153 S N -0.106 115.441 115.700 -0.254 0.000 2.556 153 S HA 0.101 4.570 4.470 -0.002 0.000 0.216 153 S C 0.442 174.977 174.600 -0.110 0.000 0.970 153 S CA -0.009 58.097 58.200 -0.157 0.000 0.912 153 S CB 0.009 63.175 63.200 -0.056 0.000 0.790 153 S HN 0.378 nan 8.310 nan 0.000 0.504 154 N N -0.120 118.512 118.700 -0.114 0.000 2.900 154 N HA -0.236 4.503 4.740 -0.002 0.000 0.240 154 N C -0.302 175.343 175.510 0.225 0.000 0.953 154 N CA 0.882 53.858 53.050 -0.123 0.000 0.950 154 N CB -1.821 36.362 38.487 -0.506 0.000 1.102 154 N HN 0.790 nan 8.380 nan 0.000 0.593 155 Y N 2.219 122.547 120.300 0.047 0.000 2.815 155 Y HA -0.121 4.428 4.550 -0.002 0.000 0.346 155 Y C 1.274 177.237 175.900 0.104 0.000 1.267 155 Y CA 1.476 59.614 58.100 0.063 0.000 1.604 155 Y CB -0.478 37.987 38.460 0.009 0.000 1.218 155 Y HN 0.201 nan 8.280 nan 0.000 0.527 156 N N 3.121 122.022 118.700 0.336 0.000 2.857 156 N HA -0.370 4.369 4.740 -0.002 0.000 0.242 156 N C 0.800 176.413 175.510 0.172 0.000 0.983 156 N CA 0.724 53.882 53.050 0.179 0.000 0.934 156 N CB -1.255 37.350 38.487 0.197 0.000 1.115 156 N HN 0.779 nan 8.380 nan 0.000 0.593 157 F N 1.906 121.964 119.950 0.180 0.000 2.380 157 F HA -0.166 4.359 4.527 -0.002 0.000 0.299 157 F C 1.612 177.725 175.800 0.520 0.000 1.064 157 F CA 1.739 59.956 58.000 0.361 0.000 1.432 157 F CB -0.162 38.987 39.000 0.248 0.000 1.089 157 F HN 0.143 nan 8.300 nan 0.000 0.562 158 E N -1.020 118.900 120.200 -0.467 0.000 2.562 158 E HA 0.102 4.450 4.350 -0.002 0.000 0.214 158 E C 1.484 178.071 176.600 -0.021 0.000 0.979 158 E CA -0.105 56.096 56.400 -0.331 0.000 1.002 158 E CB -0.382 28.927 29.700 -0.651 0.000 1.048 158 E HN 0.129 nan 8.360 nan 0.000 0.488 159 K N 1.127 121.431 120.400 -0.159 0.000 2.026 159 K HA 0.024 4.343 4.320 -0.002 0.000 0.208 159 K C -0.791 175.745 176.600 -0.106 0.000 1.048 159 K CA 1.225 57.326 56.287 -0.309 0.000 0.929 159 K CB -1.552 30.302 32.500 -1.077 0.000 0.713 159 K HN 0.180 nan 8.250 nan 0.000 0.439 160 P HA -0.176 nan 4.420 nan 0.000 0.216 160 P C 1.434 178.675 177.300 -0.099 0.000 1.167 160 P CA 1.502 64.561 63.100 -0.067 0.000 0.914 160 P CB -0.156 31.366 31.700 -0.297 0.000 0.793 161 F N -1.547 118.414 119.950 0.018 0.000 2.134 161 F HA -0.133 4.393 4.527 -0.002 0.000 0.299 161 F C 2.274 178.185 175.800 0.186 0.000 1.097 161 F CA 0.970 58.935 58.000 -0.059 0.000 1.264 161 F CB -1.549 37.358 39.000 -0.155 0.000 1.001 161 F HN -0.146 nan 8.300 nan 0.000 0.479 162 L N -0.852 120.595 121.223 0.374 0.000 2.042 162 L HA -0.217 4.122 4.340 -0.002 0.000 0.210 162 L C 2.020 178.961 176.870 0.119 0.000 1.076 162 L CA 1.680 56.583 54.840 0.104 0.000 0.749 162 L CB -1.067 41.012 42.059 0.033 0.000 0.893 162 L HN 0.297 nan 8.230 nan 0.000 0.432 163 W N 0.180 121.515 121.300 0.059 0.000 2.273 163 W HA -0.206 4.453 4.660 -0.003 0.000 0.320 163 W C 2.470 179.019 176.519 0.049 0.000 1.173 163 W CA 2.434 59.825 57.345 0.076 0.000 1.199 163 W CB -0.841 28.714 29.460 0.159 0.000 1.195 163 W HN 0.109 nan 8.180 nan 0.000 0.454 164 L N 0.915 122.344 121.223 0.343 0.000 2.149 164 L HA -0.407 3.931 4.340 -0.002 0.000 0.223 164 L C 2.517 179.401 176.870 0.023 0.000 1.089 164 L CA 2.320 57.238 54.840 0.130 0.000 0.800 164 L CB -1.730 40.418 42.059 0.147 0.000 0.897 164 L HN 0.279 nan 8.230 nan 0.000 0.443 165 A N -0.386 122.562 122.820 0.212 0.000 1.858 165 A HA -0.220 4.098 4.320 -0.002 0.000 0.216 165 A C 2.394 179.937 177.584 -0.068 0.000 1.190 165 A CA 1.936 54.076 52.037 0.172 0.000 0.617 165 A CB -0.508 18.647 19.000 0.259 0.000 0.827 165 A HN 0.383 nan 8.150 nan 0.000 0.443 166 R N -0.520 119.886 120.500 -0.157 0.000 2.083 166 R HA -0.114 4.225 4.340 -0.002 0.000 0.237 166 R C 2.196 178.316 176.300 -0.300 0.000 1.137 166 R CA 1.501 57.463 56.100 -0.230 0.000 0.951 166 R CB -0.239 29.893 30.300 -0.279 0.000 0.851 166 R HN 0.309 nan 8.270 nan 0.000 0.434 167 K N 0.833 120.950 120.400 -0.472 0.000 2.026 167 K HA -0.113 4.206 4.320 -0.002 0.000 0.208 167 K C 2.178 178.604 176.600 -0.291 0.000 1.048 167 K CA 1.287 57.285 56.287 -0.483 0.000 0.929 167 K CB -0.429 31.618 32.500 -0.755 0.000 0.713 167 K HN 0.227 nan 8.250 nan 0.000 0.439 168 L N 0.636 121.690 121.223 -0.281 0.000 2.027 168 L HA -0.116 4.223 4.340 -0.002 0.000 0.206 168 L C 2.301 179.071 176.870 -0.167 0.000 1.074 168 L CA 0.735 55.398 54.840 -0.294 0.000 0.745 168 L CB -0.397 41.278 42.059 -0.642 0.000 0.898 168 L HN 0.055 nan 8.230 nan 0.000 0.433 169 I N 0.182 120.686 120.570 -0.111 0.000 2.546 169 I HA -0.066 4.103 4.170 -0.002 0.000 0.255 169 I C 1.459 177.552 176.117 -0.041 0.000 1.163 169 I CA 1.171 62.465 61.300 -0.010 0.000 1.457 169 I CB -1.584 36.425 38.000 0.015 0.000 1.092 169 I HN 0.495 nan 8.210 nan 0.000 0.434 170 G N 2.548 111.293 108.800 -0.092 0.000 2.289 170 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.280 170 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.280 170 G C -0.153 174.703 174.900 -0.074 0.000 1.089 170 G CA 0.536 45.583 45.100 -0.088 0.000 0.939 170 G HN 0.485 nan 8.290 nan 0.000 0.499 171 D N -0.597 119.750 120.400 -0.090 0.000 2.429 171 D HA 0.508 5.146 4.640 -0.002 0.000 0.255 171 D C -0.626 175.619 176.300 -0.091 0.000 1.257 171 D CA -1.806 52.151 54.000 -0.073 0.000 0.890 171 D CB 1.038 41.806 40.800 -0.054 0.000 1.267 171 D HN 0.028 nan 8.370 nan 0.000 0.521 172 P HA -0.184 nan 4.420 nan 0.000 0.222 172 P C 0.041 177.300 177.300 -0.070 0.000 1.154 172 P CA 1.230 64.278 63.100 -0.086 0.000 0.874 172 P CB 0.149 31.816 31.700 -0.055 0.000 0.787 173 N N -1.515 117.150 118.700 -0.058 0.000 2.376 173 N HA 0.146 4.884 4.740 -0.002 0.000 0.249 173 N C -0.221 175.248 175.510 -0.068 0.000 1.140 173 N CA -0.281 52.738 53.050 -0.051 0.000 0.870 173 N CB -0.394 38.074 38.487 -0.031 0.000 1.124 173 N HN 0.061 nan 8.380 nan 0.000 0.505 174 L N 1.697 122.860 121.223 -0.099 0.000 2.397 174 L HA 0.280 4.618 4.340 -0.002 0.000 0.271 174 L C 0.095 176.849 176.870 -0.193 0.000 1.148 174 L CA 0.080 54.846 54.840 -0.124 0.000 0.825 174 L CB 0.382 42.360 42.059 -0.135 0.000 1.117 174 L HN 0.297 nan 8.230 nan 0.000 0.456 175 E N 3.000 123.086 120.200 -0.190 0.000 2.390 175 E HA 0.329 4.678 4.350 -0.002 0.000 0.277 175 E C -1.310 175.185 176.600 -0.175 0.000 0.939 175 E CA -0.845 55.400 56.400 -0.259 0.000 0.769 175 E CB 0.773 30.409 29.700 -0.106 0.000 1.251 175 E HN 0.246 nan 8.360 nan 0.000 0.450 176 F N 0.942 120.918 119.950 0.042 0.000 2.496 176 F HA 0.314 4.840 4.527 -0.002 0.000 0.344 176 F C 0.661 176.515 175.800 0.090 0.000 1.155 176 F CA -0.353 57.696 58.000 0.083 0.000 1.302 176 F CB 1.048 40.092 39.000 0.074 0.000 1.159 176 F HN 0.346 nan 8.300 nan 0.000 0.595 177 V N -0.344 119.765 119.914 0.325 0.000 2.777 177 V HA 0.835 4.954 4.120 -0.002 0.000 0.306 177 V C 0.079 176.264 176.094 0.152 0.000 1.112 177 V CA -1.048 61.368 62.300 0.193 0.000 0.917 177 V CB 0.594 32.501 31.823 0.140 0.000 1.018 177 V HN 1.417 nan 8.190 nan 0.000 0.426 178 A N 4.304 127.178 122.820 0.089 0.000 5.446 178 A HA -0.138 4.181 4.320 -0.002 0.000 0.400 178 A C 0.582 178.151 177.584 -0.024 0.000 1.618 178 A CA 2.799 54.852 52.037 0.026 0.000 0.995 178 A CB -1.007 17.992 19.000 -0.003 0.000 1.496 178 A HN 2.735 nan 8.150 nan 0.000 0.479 179 M N -2.451 117.059 119.600 -0.149 0.000 2.581 179 M HA 0.242 4.721 4.480 -0.002 0.000 0.148 179 M C -3.052 173.080 176.300 -0.280 0.000 0.859 179 M CA -0.664 54.404 55.300 -0.386 0.000 0.687 179 M CB 0.322 32.788 32.600 -0.222 0.000 2.627 179 M HN 0.499 nan 8.290 nan 0.000 0.374 180 P HA 0.149 nan 4.420 nan 0.000 0.258 180 P C -0.835 176.399 177.300 -0.109 0.000 1.172 180 P CA 0.387 63.396 63.100 -0.151 0.000 0.762 180 P CB 0.494 32.126 31.700 -0.114 0.000 0.764 181 A N 4.663 127.440 122.820 -0.072 0.000 2.621 181 A HA 0.358 4.676 4.320 -0.002 0.000 0.329 181 A C 0.062 177.624 177.584 -0.037 0.000 1.458 181 A CA -0.497 51.509 52.037 -0.052 0.000 1.052 181 A CB -0.587 18.387 19.000 -0.042 0.000 1.142 181 A HN 0.392 nan 8.150 nan 0.000 0.523 182 L N 1.322 122.525 121.223 -0.033 0.000 2.468 182 L HA 0.348 4.687 4.340 -0.002 0.000 0.253 182 L C 1.211 178.069 176.870 -0.020 0.000 1.237 182 L CA 0.606 55.432 54.840 -0.023 0.000 0.823 182 L CB 0.136 42.184 42.059 -0.018 0.000 1.124 182 L HN 0.667 nan 8.230 nan 0.000 0.504 183 A N 0.933 123.743 122.820 -0.016 0.000 2.404 183 A HA 0.518 4.837 4.320 -0.002 0.000 0.273 183 A C -2.085 175.490 177.584 -0.015 0.000 1.144 183 A CA -1.103 50.925 52.037 -0.015 0.000 0.806 183 A CB -0.991 18.002 19.000 -0.013 0.000 1.080 183 A HN 0.560 nan 8.150 nan 0.000 0.509 184 P HA 0.259 nan 4.420 nan 0.000 0.264 184 P C -2.153 175.138 177.300 -0.015 0.000 1.193 184 P CA -0.396 62.694 63.100 -0.018 0.000 0.763 184 P CB -0.154 31.533 31.700 -0.021 0.000 0.810 185 P HA -0.099 nan 4.420 nan 0.000 0.270 185 P C 0.899 178.192 177.300 -0.011 0.000 1.216 185 P CA -0.006 63.088 63.100 -0.010 0.000 0.788 185 P CB 0.400 32.095 31.700 -0.008 0.000 0.883 186 E N 0.688 120.883 120.200 -0.008 0.000 2.358 186 E HA -0.308 4.041 4.350 -0.002 0.000 0.250 186 E C -0.100 176.493 176.600 -0.011 0.000 0.987 186 E CA 1.927 58.322 56.400 -0.008 0.000 1.029 186 E CB -1.353 28.344 29.700 -0.005 0.000 0.979 186 E HN 0.113 nan 8.360 nan 0.000 0.533 187 V N -0.965 118.943 119.914 -0.010 0.000 4.675 187 V HA -0.112 4.007 4.120 -0.002 0.000 0.390 187 V C -0.046 176.041 176.094 -0.012 0.000 0.606 187 V CA 0.400 62.691 62.300 -0.015 0.000 1.617 187 V CB -1.814 29.995 31.823 -0.024 0.000 1.977 187 V HN 0.468 nan 8.190 nan 0.000 0.495 188 V N 3.251 123.162 119.914 -0.005 0.000 7.034 188 V HA 0.646 4.765 4.120 -0.002 0.000 0.237 188 V C 1.025 177.122 176.094 0.006 0.000 1.632 188 V CA 0.045 62.344 62.300 -0.001 0.000 0.733 188 V CB 0.697 32.521 31.823 0.001 0.000 1.824 188 V HN 1.429 nan 8.190 nan 0.000 0.333 189 M N 0.706 120.313 119.600 0.012 0.000 7.319 189 M HA -0.280 4.199 4.480 -0.002 0.000 0.296 189 M C 0.171 176.486 176.300 0.026 0.000 0.480 189 M CA 1.951 57.263 55.300 0.021 0.000 1.311 189 M CB -1.188 31.431 32.600 0.032 0.000 0.421 189 M HN 0.783 nan 8.290 nan 0.000 0.259 190 D N -1.595 118.827 120.400 0.037 0.000 1.104 190 D HA 0.205 4.844 4.640 -0.002 0.000 0.867 190 D C -2.005 174.323 176.300 0.047 0.000 0.379 190 D CA 0.921 54.946 54.000 0.042 0.000 1.365 190 D CB -1.165 39.650 40.800 0.026 0.000 1.172 190 D HN 0.524 nan 8.370 nan 0.000 0.391 191 P HA -0.027 nan 4.420 nan 0.000 0.215 191 P C 0.977 178.292 177.300 0.025 0.000 1.113 191 P CA 2.347 65.462 63.100 0.024 0.000 0.888 191 P CB -0.162 31.547 31.700 0.015 0.000 0.553 192 A N -1.278 121.549 122.820 0.013 0.000 2.070 192 A HA -0.104 4.215 4.320 -0.002 0.000 0.220 192 A C 1.650 179.237 177.584 0.004 0.000 1.159 192 A CA 1.285 53.322 52.037 -0.000 0.000 0.656 192 A CB -1.538 17.456 19.000 -0.010 0.000 0.800 192 A HN 0.216 nan 8.150 nan 0.000 0.453 193 L N -0.645 120.599 121.223 0.034 0.000 2.762 193 L HA 0.381 4.719 4.340 -0.002 0.000 0.250 193 L C 0.821 177.795 176.870 0.173 0.000 1.160 193 L CA 1.031 55.916 54.840 0.076 0.000 0.951 193 L CB -1.396 40.712 42.059 0.081 0.000 1.148 193 L HN 0.481 nan 8.230 nan 0.000 0.424 194 A N -2.505 120.391 122.820 0.126 0.000 2.552 194 A HA 0.811 5.130 4.320 -0.002 0.000 0.308 194 A C 0.610 178.260 177.584 0.109 0.000 1.114 194 A CA 0.091 52.275 52.037 0.245 0.000 0.610 194 A CB -0.133 18.994 19.000 0.212 0.000 1.402 194 A HN 0.385 nan 8.150 nan 0.000 0.563 195 A N -1.866 121.037 122.820 0.139 0.000 1.352 195 A HA -0.296 4.023 4.320 -0.002 0.000 0.218 195 A C 1.209 178.837 177.584 0.073 0.000 0.487 195 A CA 2.341 54.425 52.037 0.078 0.000 1.103 195 A CB -2.338 16.680 19.000 0.030 0.000 1.465 195 A HN 2.117 nan 8.150 nan 0.000 0.721 196 Q N -0.127 119.676 119.800 0.004 0.000 2.515 196 Q HA 0.276 4.615 4.340 -0.002 0.000 0.214 196 Q C 1.102 177.118 176.000 0.026 0.000 0.971 196 Q CA 1.570 57.365 55.803 -0.012 0.000 0.952 196 Q CB -0.574 28.106 28.738 -0.098 0.000 0.999 196 Q HN 0.822 nan 8.270 nan 0.000 0.524 197 Y N 1.262 121.597 120.300 0.057 0.000 2.269 197 Y HA 0.026 4.575 4.550 -0.002 0.000 0.294 197 Y C 1.733 177.661 175.900 0.047 0.000 1.120 197 Y CA 0.845 58.972 58.100 0.044 0.000 1.159 197 Y CB 0.188 38.661 38.460 0.022 0.000 1.024 197 Y HN 0.218 nan 8.280 nan 0.000 0.532 198 E N -1.134 119.199 120.200 0.221 0.000 2.160 198 E HA -0.298 4.051 4.350 -0.002 0.000 0.195 198 E C 1.740 178.417 176.600 0.128 0.000 0.991 198 E CA 1.402 57.884 56.400 0.135 0.000 0.810 198 E CB -0.279 29.484 29.700 0.104 0.000 0.742 198 E HN 0.519 nan 8.360 nan 0.000 0.466 199 H N 1.326 120.425 119.070 0.049 0.000 2.353 199 H HA -0.118 4.437 4.556 -0.002 0.000 0.300 199 H C 1.167 176.511 175.328 0.027 0.000 1.090 199 H CA 2.141 58.203 56.048 0.024 0.000 1.327 199 H CB 0.019 29.783 29.762 0.003 0.000 1.383 199 H HN 0.078 nan 8.280 nan 0.000 0.508 200 D N -0.494 119.880 120.400 -0.043 0.000 2.213 200 D HA -0.053 4.586 4.640 -0.002 0.000 0.205 200 D C 2.080 178.359 176.300 -0.036 0.000 0.961 200 D CA 0.703 54.650 54.000 -0.090 0.000 0.853 200 D CB -0.190 40.622 40.800 0.020 0.000 0.967 200 D HN 0.296 nan 8.370 nan 0.000 0.496 201 L N 1.100 122.338 121.223 0.026 0.000 2.187 201 L HA -0.161 4.178 4.340 -0.002 0.000 0.213 201 L C 1.469 178.332 176.870 -0.013 0.000 1.100 201 L CA 1.789 56.639 54.840 0.018 0.000 0.765 201 L CB -0.242 41.838 42.059 0.035 0.000 0.904 201 L HN 0.022 nan 8.230 nan 0.000 0.437 202 E N -1.404 118.776 120.200 -0.033 0.000 2.140 202 E HA -0.058 4.291 4.350 -0.002 0.000 0.191 202 E C 2.043 178.602 176.600 -0.069 0.000 0.973 202 E CA 0.921 57.296 56.400 -0.042 0.000 0.829 202 E CB -0.037 29.643 29.700 -0.032 0.000 0.781 202 E HN 0.360 nan 8.360 nan 0.000 0.466 203 V N 1.308 121.149 119.914 -0.121 0.000 3.026 203 V HA -0.211 3.907 4.120 -0.002 0.000 0.265 203 V C 1.847 177.901 176.094 -0.066 0.000 1.121 203 V CA 1.642 63.871 62.300 -0.119 0.000 1.142 203 V CB -0.549 31.169 31.823 -0.174 0.000 0.730 203 V HN 0.291 nan 8.190 nan 0.000 0.503 204 A N 0.744 123.535 122.820 -0.049 0.000 1.919 204 A HA -0.089 4.229 4.320 -0.002 0.000 0.211 204 A C 2.169 179.739 177.584 -0.024 0.000 1.310 204 A CA 0.781 52.800 52.037 -0.030 0.000 0.651 204 A CB -0.448 18.540 19.000 -0.020 0.000 0.996 204 A HN 0.572 nan 8.150 nan 0.000 0.479 205 Q N 0.745 120.532 119.800 -0.022 0.000 2.522 205 Q HA -0.172 4.167 4.340 -0.002 0.000 0.216 205 Q C 1.438 177.428 176.000 -0.016 0.000 0.986 205 Q CA 2.031 57.824 55.803 -0.017 0.000 0.901 205 Q CB -0.825 27.905 28.738 -0.014 0.000 0.954 205 Q HN 0.667 nan 8.270 nan 0.000 0.502 206 T N -2.229 112.312 114.554 -0.021 0.000 2.904 206 T HA 0.017 4.365 4.350 -0.002 0.000 0.243 206 T C 0.947 175.638 174.700 -0.017 0.000 1.024 206 T CA 0.594 62.682 62.100 -0.019 0.000 1.158 206 T CB -0.729 68.124 68.868 -0.024 0.000 0.867 206 T HN 0.202 nan 8.240 nan 0.000 0.429 207 T N 3.679 118.222 114.554 -0.020 0.000 2.765 207 T HA 0.520 4.869 4.350 -0.002 0.000 0.284 207 T C 0.495 175.188 174.700 -0.012 0.000 0.946 207 T CA -0.146 61.944 62.100 -0.016 0.000 1.185 207 T CB 0.009 68.866 68.868 -0.018 0.000 0.887 207 T HN 0.672 nan 8.240 nan 0.000 0.532 208 A N 4.990 127.805 122.820 -0.009 0.000 2.520 208 A HA 0.330 4.648 4.320 -0.002 0.000 0.235 208 A C 0.583 178.163 177.584 -0.006 0.000 1.065 208 A CA -0.475 51.558 52.037 -0.007 0.000 0.764 208 A CB 0.080 19.077 19.000 -0.005 0.000 1.002 208 A HN 0.767 nan 8.150 nan 0.000 0.502 209 L N 2.752 123.971 121.223 -0.007 0.000 2.349 209 L HA 0.247 4.586 4.340 -0.002 0.000 0.275 209 L C -1.813 175.055 176.870 -0.003 0.000 1.115 209 L CA -1.136 53.701 54.840 -0.006 0.000 0.820 209 L CB 0.633 42.687 42.059 -0.009 0.000 1.135 209 L HN 0.499 nan 8.230 nan 0.000 0.445 210 P HA 0.020 nan 4.420 nan 0.000 0.258 210 P C -0.624 176.677 177.300 0.002 0.000 1.563 210 P CA -0.280 62.824 63.100 0.007 0.000 1.241 210 P CB -0.264 31.447 31.700 0.017 0.000 1.811 211 D N 1.829 122.228 120.400 -0.002 0.000 2.363 211 D HA -0.045 4.594 4.640 -0.002 0.000 0.263 211 D C 0.189 176.484 176.300 -0.008 0.000 1.258 211 D CA 0.080 54.076 54.000 -0.007 0.000 0.907 211 D CB 1.315 42.111 40.800 -0.008 0.000 1.107 211 D HN 0.356 nan 8.370 nan 0.000 0.495 212 E N 1.461 121.651 120.200 -0.015 0.000 2.514 212 E HA 0.020 4.369 4.350 -0.002 0.000 0.215 212 E C 0.074 176.656 176.600 -0.029 0.000 0.946 212 E CA -0.508 55.879 56.400 -0.022 0.000 1.038 212 E CB 0.617 30.298 29.700 -0.031 0.000 1.069 212 E HN 0.505 nan 8.360 nan 0.000 0.503 213 D N 0.000 120.383 120.400 -0.028 0.000 6.856 213 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 213 D CA 0.000 53.983 54.000 -0.029 0.000 0.868 213 D CB 0.000 40.784 40.800 -0.026 0.000 0.688 213 D HN 0.000 nan 8.370 nan 0.000 0.683