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 1m7p_1_A DATA FIRST_RESID 3 DATA SEQUENCE RKYFVAANWK CNGTLESIKS LTNSFNNLDF DPSKLDVVVF PVSVHYDHTR DATA SEQUENCE KLLQSKFSTG IQNVSKFGNG SYTGEVSAEI AKDLNIEYVI IGHFERRKYF DATA SEQUENCE HETDEDVREK LQASLKNNLK AVVCFGESLE QREQNKTIEV ITKQVKAFVD DATA SEQUENCE LIDNFDNVIL VYEPLWAIGT GKTATPEQAQ LVHKEIRKIV KDTCGEKQAN DATA SEQUENCE QIRILYGGSV NTENCSSLIQ QEDIDGFLVG NASLKESFVD IIKSAM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.239 176.300 -0.101 0.000 0.893 3 R CA 0.000 56.080 56.100 -0.033 0.000 0.921 3 R CB 0.000 30.316 30.300 0.026 0.000 0.687 4 K N 2.665 123.044 120.400 -0.035 0.000 2.412 4 K HA 0.104 4.424 4.320 0.000 0.000 0.284 4 K C -0.772 175.870 176.600 0.070 0.000 1.046 4 K CA -0.256 56.014 56.287 -0.029 0.000 0.999 4 K CB 0.278 32.811 32.500 0.055 0.000 0.941 4 K HN 0.369 nan 8.250 nan 0.000 0.474 5 Y N 3.140 123.465 120.300 0.041 0.000 2.550 5 Y HA 0.068 4.618 4.550 0.000 0.000 0.343 5 Y C -0.037 175.913 175.900 0.084 0.000 1.245 5 Y CA -0.184 57.930 58.100 0.023 0.000 1.462 5 Y CB 0.259 38.682 38.460 -0.061 0.000 1.340 5 Y HN 0.423 nan 8.280 nan 0.000 0.604 6 F N 1.949 121.958 119.950 0.098 0.000 2.507 6 F HA 0.613 5.140 4.527 -0.000 0.000 0.328 6 F C -1.360 174.421 175.800 -0.032 0.000 1.136 6 F CA -0.938 57.075 58.000 0.021 0.000 0.930 6 F CB 1.016 40.042 39.000 0.043 0.000 1.166 6 F HN 0.092 nan 8.300 nan 0.000 0.436 7 V N 5.303 125.061 119.914 -0.259 0.000 2.487 7 V HA 0.865 4.985 4.120 0.000 0.000 0.298 7 V C -0.483 175.542 176.094 -0.114 0.000 1.028 7 V CA -0.656 61.613 62.300 -0.051 0.000 0.860 7 V CB 1.254 33.045 31.823 -0.053 0.000 0.991 7 V HN 0.927 nan 8.190 nan 0.000 0.427 8 A N 3.657 126.568 122.820 0.152 0.000 2.386 8 A HA 0.968 5.288 4.320 0.000 0.000 0.311 8 A C -0.282 177.445 177.584 0.238 0.000 1.068 8 A CA -0.446 51.699 52.037 0.179 0.000 0.743 8 A CB 1.808 21.014 19.000 0.344 0.000 1.258 8 A HN 1.363 nan 8.150 nan 0.000 0.429 9 A N 1.917 124.794 122.820 0.094 0.000 2.258 9 A HA 0.613 4.933 4.320 0.000 0.000 0.316 9 A C -0.398 177.135 177.584 -0.085 0.000 1.279 9 A CA -0.579 51.353 52.037 -0.175 0.000 0.876 9 A CB 0.133 18.805 19.000 -0.546 0.000 1.170 9 A HN 0.754 nan 8.150 nan 0.000 0.520 10 N N 2.888 121.582 118.700 -0.011 0.000 2.609 10 N HA 0.194 4.934 4.740 0.000 0.000 0.234 10 N C 0.015 175.598 175.510 0.122 0.000 1.001 10 N CA -0.686 52.362 53.050 -0.003 0.000 0.926 10 N CB 0.222 38.670 38.487 -0.066 0.000 1.130 10 N HN 0.663 nan 8.380 nan 0.000 0.510 11 W N 3.488 124.780 121.300 -0.013 0.000 2.699 11 W HA 0.112 4.771 4.660 -0.001 0.000 0.249 11 W C 1.049 177.537 176.519 -0.051 0.000 1.280 11 W CA -0.224 57.098 57.345 -0.037 0.000 1.345 11 W CB -0.615 28.839 29.460 -0.010 0.000 1.128 11 W HN 0.543 nan 8.180 nan 0.000 0.642 12 K N -1.139 119.335 120.400 0.123 0.000 1.882 12 K HA -0.356 3.964 4.320 0.000 0.000 0.199 12 K C 0.285 176.903 176.600 0.030 0.000 1.562 12 K CA 1.414 57.694 56.287 -0.013 0.000 0.515 12 K CB -1.723 30.738 32.500 -0.065 0.000 0.682 12 K HN 0.033 nan 8.250 nan 0.000 0.843 13 C N 3.498 122.786 119.300 -0.020 0.000 2.560 13 C HA 0.404 4.864 4.460 0.000 0.000 0.506 13 C C -0.838 174.154 174.990 0.003 0.000 1.116 13 C CA -0.236 58.772 59.018 -0.017 0.000 1.425 13 C CB -2.269 25.435 27.740 -0.060 0.000 1.543 13 C HN 0.447 nan 8.230 nan 0.000 0.586 14 N N 0.663 119.395 118.700 0.052 0.000 2.329 14 N HA 0.823 5.563 4.740 0.000 0.000 0.282 14 N C -0.600 174.938 175.510 0.046 0.000 1.198 14 N CA 0.314 53.372 53.050 0.015 0.000 0.790 14 N CB 1.955 40.413 38.487 -0.048 0.000 1.579 14 N HN 0.741 nan 8.380 nan 0.000 0.475 15 G N -0.288 108.504 108.800 -0.013 0.000 2.465 15 G HA2 0.288 4.248 3.960 0.000 0.000 0.681 15 G HA3 0.288 4.248 3.960 0.000 0.000 0.681 15 G C -0.965 173.947 174.900 0.020 0.000 1.340 15 G CA -0.465 44.595 45.100 -0.066 0.000 0.884 15 G HN 0.792 nan 8.290 nan 0.000 0.650 16 T N -1.039 113.431 114.554 -0.141 0.000 2.887 16 T HA 0.704 5.054 4.350 0.000 0.000 0.292 16 T C 1.610 176.178 174.700 -0.219 0.000 1.087 16 T CA -0.307 61.730 62.100 -0.104 0.000 1.009 16 T CB 1.633 70.452 68.868 -0.083 0.000 1.203 16 T HN 0.751 nan 8.240 nan 0.000 0.518 17 L N 0.381 121.495 121.223 -0.183 0.000 2.042 17 L HA -0.077 4.263 4.340 0.000 0.000 0.210 17 L C 2.915 179.738 176.870 -0.077 0.000 1.076 17 L CA 1.414 56.122 54.840 -0.220 0.000 0.749 17 L CB -0.510 41.377 42.059 -0.287 0.000 0.893 17 L HN 0.722 nan 8.230 nan 0.000 0.432 18 E N 0.088 120.232 120.200 -0.093 0.000 2.031 18 E HA -0.190 4.160 4.350 0.000 0.000 0.193 18 E C 2.375 178.905 176.600 -0.116 0.000 0.994 18 E CA 1.693 58.046 56.400 -0.078 0.000 0.800 18 E CB -0.419 29.235 29.700 -0.075 0.000 0.752 18 E HN 0.535 nan 8.360 nan 0.000 0.447 19 S N 1.043 116.648 115.700 -0.159 0.000 2.383 19 S HA -0.138 4.332 4.470 0.000 0.000 0.229 19 S C 2.198 176.612 174.600 -0.309 0.000 1.030 19 S CA 1.033 59.099 58.200 -0.224 0.000 1.002 19 S CB -0.594 62.460 63.200 -0.244 0.000 0.829 19 S HN 0.196 nan 8.310 nan 0.000 0.467 20 I N 1.665 122.052 120.570 -0.305 0.000 2.353 20 I HA -0.062 4.108 4.170 0.000 0.000 0.248 20 I C 2.656 178.619 176.117 -0.257 0.000 1.119 20 I CA 1.370 62.458 61.300 -0.352 0.000 1.417 20 I CB -0.291 37.568 38.000 -0.235 0.000 1.078 20 I HN 0.356 nan 8.210 nan 0.000 0.421 21 K N 0.388 120.703 120.400 -0.142 0.000 2.555 21 K HA -0.101 4.219 4.320 0.000 0.000 0.193 21 K C 1.929 178.449 176.600 -0.133 0.000 1.032 21 K CA 1.046 57.264 56.287 -0.115 0.000 1.004 21 K CB 0.137 32.632 32.500 -0.007 0.000 0.804 21 K HN 0.178 nan 8.250 nan 0.000 0.496 22 S N -0.477 115.117 115.700 -0.176 0.000 2.599 22 S HA 0.013 4.483 4.470 0.000 0.000 0.236 22 S C 1.557 176.022 174.600 -0.226 0.000 1.077 22 S CA -0.276 57.827 58.200 -0.162 0.000 0.906 22 S CB -0.060 63.053 63.200 -0.145 0.000 0.804 22 S HN 0.294 nan 8.310 nan 0.000 0.497 23 L N 2.666 123.679 121.223 -0.351 0.000 2.109 23 L HA 0.082 4.422 4.340 0.000 0.000 0.207 23 L C 2.656 179.110 176.870 -0.693 0.000 1.086 23 L CA 2.590 57.100 54.840 -0.550 0.000 0.760 23 L CB -1.162 40.451 42.059 -0.743 0.000 0.910 23 L HN 0.643 nan 8.230 nan 0.000 0.437 24 T N -3.964 110.305 114.554 -0.474 0.000 2.904 24 T HA -0.119 4.231 4.350 0.000 0.000 0.267 24 T C 1.847 176.457 174.700 -0.151 0.000 1.059 24 T CA 1.128 63.026 62.100 -0.336 0.000 1.137 24 T CB -0.551 68.189 68.868 -0.214 0.000 0.879 24 T HN 0.303 nan 8.240 nan 0.000 0.467 25 N N 1.252 119.877 118.700 -0.124 0.000 2.244 25 N HA -0.058 4.682 4.740 0.000 0.000 0.183 25 N C 2.150 177.677 175.510 0.028 0.000 1.016 25 N CA 1.377 54.406 53.050 -0.035 0.000 0.866 25 N CB -0.350 38.111 38.487 -0.043 0.000 0.980 25 N HN 0.545 nan 8.380 nan 0.000 0.430 26 S N 0.006 115.710 115.700 0.007 0.000 2.387 26 S HA -0.004 4.466 4.470 0.000 0.000 0.226 26 S C 1.708 176.505 174.600 0.329 0.000 1.026 26 S CA 0.518 58.790 58.200 0.120 0.000 0.972 26 S CB -0.191 63.058 63.200 0.081 0.000 0.814 26 S HN 0.110 nan 8.310 nan 0.000 0.477 27 F N 2.711 122.709 119.950 0.081 0.000 2.186 27 F HA 0.126 4.653 4.527 -0.000 0.000 0.299 27 F C 2.317 178.307 175.800 0.317 0.000 1.090 27 F CA 0.472 58.557 58.000 0.142 0.000 1.307 27 F CB -1.300 37.594 39.000 -0.178 0.000 1.019 27 F HN 0.295 nan 8.300 nan 0.000 0.489 28 N N 0.531 119.471 118.700 0.400 0.000 2.453 28 N HA -0.135 4.605 4.740 0.000 0.000 0.183 28 N C 1.323 176.989 175.510 0.261 0.000 1.041 28 N CA 0.527 53.803 53.050 0.377 0.000 0.900 28 N CB -0.467 38.148 38.487 0.213 0.000 0.961 28 N HN 0.305 nan 8.380 nan 0.000 0.443 29 N N 0.874 119.710 118.700 0.226 0.000 2.381 29 N HA -0.082 4.659 4.740 0.000 0.000 0.182 29 N C 0.478 176.083 175.510 0.159 0.000 1.025 29 N CA 0.066 53.209 53.050 0.155 0.000 0.888 29 N CB -0.113 38.451 38.487 0.129 0.000 0.965 29 N HN 0.205 nan 8.380 nan 0.000 0.438 30 L N 2.112 123.479 121.223 0.239 0.000 2.462 30 L HA 0.048 4.388 4.340 0.000 0.000 0.272 30 L C -0.171 176.796 176.870 0.162 0.000 1.166 30 L CA -0.119 54.858 54.840 0.229 0.000 0.880 30 L CB 0.299 42.553 42.059 0.325 0.000 1.142 30 L HN -0.074 nan 8.230 nan 0.000 0.473 31 D N 5.389 125.850 120.400 0.102 0.000 2.396 31 D HA 0.384 5.024 4.640 0.000 0.000 0.225 31 D C -1.013 175.325 176.300 0.063 0.000 1.121 31 D CA -0.059 53.945 54.000 0.007 0.000 0.853 31 D CB 0.016 40.819 40.800 0.006 0.000 1.043 31 D HN 0.271 nan 8.370 nan 0.000 0.500 32 F N 0.972 120.868 119.950 -0.090 0.000 2.645 32 F HA 0.502 5.029 4.527 0.000 0.000 0.310 32 F C -1.226 174.506 175.800 -0.113 0.000 1.102 32 F CA -1.446 56.493 58.000 -0.102 0.000 0.952 32 F CB 1.112 40.034 39.000 -0.131 0.000 1.326 32 F HN -0.035 nan 8.300 nan 0.000 0.456 33 D N 3.831 124.305 120.400 0.124 0.000 2.396 33 D HA 0.375 5.015 4.640 0.000 0.000 0.225 33 D C -1.569 174.819 176.300 0.147 0.000 1.121 33 D CA -2.654 51.357 54.000 0.018 0.000 0.853 33 D CB 1.460 42.274 40.800 0.024 0.000 1.043 33 D HN 0.333 nan 8.370 nan 0.000 0.500 34 P HA -0.165 nan 4.420 nan 0.000 0.226 34 P C 0.817 178.172 177.300 0.092 0.000 1.146 34 P CA 0.736 63.913 63.100 0.129 0.000 0.773 34 P CB 0.181 31.872 31.700 -0.015 0.000 0.772 35 S N -0.966 114.766 115.700 0.054 0.000 2.501 35 S HA 0.077 4.547 4.470 0.000 0.000 0.220 35 S C 1.660 176.287 174.600 0.046 0.000 0.997 35 S CA 0.177 58.404 58.200 0.044 0.000 0.919 35 S CB -0.392 62.821 63.200 0.021 0.000 0.778 35 S HN 0.189 nan 8.310 nan 0.000 0.523 36 K N -0.046 120.386 120.400 0.054 0.000 2.367 36 K HA 0.407 4.728 4.320 0.000 0.000 0.195 36 K C -0.374 176.242 176.600 0.027 0.000 1.060 36 K CA -0.018 56.287 56.287 0.030 0.000 1.022 36 K CB 0.314 32.828 32.500 0.024 0.000 0.894 36 K HN 0.350 nan 8.250 nan 0.000 0.540 37 L N 1.419 122.674 121.223 0.053 0.000 2.455 37 L HA 0.389 4.729 4.340 0.000 0.000 0.264 37 L C -1.983 174.882 176.870 -0.008 0.000 0.968 37 L CA -0.447 54.397 54.840 0.006 0.000 0.827 37 L CB 2.233 44.242 42.059 -0.083 0.000 1.317 37 L HN -0.120 nan 8.230 nan 0.000 0.407 38 D N 3.794 124.174 120.400 -0.034 0.000 2.280 38 D HA 0.484 5.124 4.640 0.000 0.000 0.236 38 D C -0.981 175.081 176.300 -0.397 0.000 1.082 38 D CA 0.077 54.006 54.000 -0.118 0.000 0.834 38 D CB 2.308 43.133 40.800 0.041 0.000 1.100 38 D HN 0.271 nan 8.370 nan 0.000 0.486 39 V N 3.063 122.772 119.914 -0.342 0.000 2.443 39 V HA 0.330 4.450 4.120 0.000 0.000 0.293 39 V C 0.034 175.993 176.094 -0.226 0.000 1.021 39 V CA -0.744 61.360 62.300 -0.326 0.000 0.848 39 V CB 1.932 33.562 31.823 -0.322 0.000 0.998 39 V HN 0.246 nan 8.190 nan 0.000 0.424 40 V N 5.274 124.961 119.914 -0.377 0.000 2.680 40 V HA 0.619 4.739 4.120 0.000 0.000 0.309 40 V C -0.332 175.585 176.094 -0.294 0.000 1.052 40 V CA -0.756 61.301 62.300 -0.404 0.000 0.908 40 V CB 2.220 33.616 31.823 -0.711 0.000 1.001 40 V HN 0.548 nan 8.190 nan 0.000 0.431 41 V N 4.141 123.802 119.914 -0.422 0.000 2.495 41 V HA 0.521 4.641 4.120 0.000 0.000 0.298 41 V C -1.016 174.678 176.094 -0.666 0.000 1.031 41 V CA -0.371 61.620 62.300 -0.513 0.000 0.871 41 V CB 1.616 33.100 31.823 -0.565 0.000 0.988 41 V HN 0.717 nan 8.190 nan 0.000 0.432 42 F N 6.868 126.528 119.950 -0.483 0.000 2.307 42 F HA 0.480 5.008 4.527 0.002 0.000 0.369 42 F C -2.017 173.605 175.800 -0.296 0.000 1.076 42 F CA -2.267 55.574 58.000 -0.265 0.000 1.149 42 F CB 1.458 40.378 39.000 -0.132 0.000 1.410 42 F HN 0.318 nan 8.300 nan 0.000 0.481 43 P HA 0.232 nan 4.420 nan 0.000 0.280 43 P C -0.245 177.205 177.300 0.250 0.000 1.272 43 P CA -0.345 62.856 63.100 0.168 0.000 0.819 43 P CB 1.802 33.619 31.700 0.196 0.000 1.122 44 V N 1.369 121.458 119.914 0.292 0.000 2.788 44 V HA -0.104 4.016 4.120 0.000 0.000 0.307 44 V C 2.367 178.529 176.094 0.113 0.000 1.069 44 V CA 1.180 63.549 62.300 0.115 0.000 1.173 44 V CB -0.062 31.733 31.823 -0.048 0.000 0.925 44 V HN 0.836 nan 8.190 nan 0.000 0.492 45 S N 4.018 119.752 115.700 0.056 0.000 2.372 45 S HA -0.204 4.266 4.470 0.000 0.000 0.227 45 S C 1.647 176.303 174.600 0.093 0.000 1.044 45 S CA 1.793 60.037 58.200 0.073 0.000 1.050 45 S CB -0.929 62.274 63.200 0.004 0.000 0.901 45 S HN 1.175 nan 8.310 nan 0.000 0.447 46 V N -0.856 119.056 119.914 -0.004 0.000 3.241 46 V HA 0.038 4.158 4.120 0.000 0.000 0.269 46 V C 1.729 177.904 176.094 0.135 0.000 1.151 46 V CA 1.633 63.941 62.300 0.014 0.000 1.158 46 V CB -1.656 30.123 31.823 -0.074 0.000 0.764 46 V HN 0.675 nan 8.190 nan 0.000 0.508 47 H N -2.664 116.493 119.070 0.145 0.000 2.586 47 H HA 0.184 4.741 4.556 0.001 0.000 0.273 47 H C 1.698 177.133 175.328 0.179 0.000 0.997 47 H CA 0.406 56.557 56.048 0.172 0.000 1.177 47 H CB 0.276 30.155 29.762 0.195 0.000 1.471 47 H HN 0.493 nan 8.280 nan 0.000 0.538 48 Y N 2.138 122.552 120.300 0.190 0.000 2.030 48 Y HA -0.325 4.225 4.550 0.000 0.000 0.274 48 Y C 1.900 177.859 175.900 0.098 0.000 1.153 48 Y CA 2.016 60.182 58.100 0.110 0.000 1.115 48 Y CB -0.219 38.279 38.460 0.064 0.000 0.969 48 Y HN 0.122 nan 8.280 nan 0.000 0.488 49 D N -1.279 119.247 120.400 0.211 0.000 2.116 49 D HA -0.238 4.402 4.640 0.000 0.000 0.193 49 D C 2.106 178.437 176.300 0.051 0.000 0.998 49 D CA 1.978 56.049 54.000 0.119 0.000 0.836 49 D CB -0.614 40.286 40.800 0.167 0.000 0.951 49 D HN 0.509 nan 8.370 nan 0.000 0.449 50 H N -0.033 119.042 119.070 0.008 0.000 2.290 50 H HA -0.081 4.475 4.556 -0.000 0.000 0.298 50 H C 1.859 177.150 175.328 -0.062 0.000 1.087 50 H CA 2.387 58.425 56.048 -0.017 0.000 1.291 50 H CB -0.451 29.311 29.762 -0.001 0.000 1.369 50 H HN 0.010 nan 8.280 nan 0.000 0.492 51 T N 0.220 114.687 114.554 -0.145 0.000 2.746 51 T HA -0.145 4.205 4.350 0.000 0.000 0.267 51 T C 2.064 176.598 174.700 -0.277 0.000 1.039 51 T CA 1.518 63.484 62.100 -0.223 0.000 1.142 51 T CB -0.197 68.599 68.868 -0.121 0.000 0.866 51 T HN 0.191 nan 8.240 nan 0.000 0.444 52 R N 1.607 121.892 120.500 -0.358 0.000 2.096 52 R HA 0.025 4.365 4.340 0.000 0.000 0.235 52 R C 2.095 178.301 176.300 -0.157 0.000 1.127 52 R CA 1.564 57.476 56.100 -0.313 0.000 0.968 52 R CB -0.267 29.800 30.300 -0.388 0.000 0.861 52 R HN 0.319 nan 8.270 nan 0.000 0.440 53 K N -0.282 120.037 120.400 -0.134 0.000 2.097 53 K HA -0.028 4.292 4.320 0.000 0.000 0.205 53 K C 1.919 178.456 176.600 -0.104 0.000 1.050 53 K CA 1.340 57.577 56.287 -0.084 0.000 0.938 53 K CB -0.061 32.411 32.500 -0.046 0.000 0.718 53 K HN 0.204 nan 8.250 nan 0.000 0.442 54 L N 0.548 121.664 121.223 -0.179 0.000 2.270 54 L HA -0.003 4.337 4.340 0.000 0.000 0.210 54 L C 0.381 177.193 176.870 -0.097 0.000 1.104 54 L CA -0.072 54.667 54.840 -0.168 0.000 0.804 54 L CB 0.038 41.924 42.059 -0.288 0.000 0.937 54 L HN 0.087 nan 8.230 nan 0.000 0.450 55 L N 0.707 121.878 121.223 -0.087 0.000 2.305 55 L HA 0.186 4.526 4.340 0.000 0.000 0.281 55 L C 0.336 177.268 176.870 0.104 0.000 1.085 55 L CA 0.195 55.031 54.840 -0.007 0.000 0.813 55 L CB 0.992 43.016 42.059 -0.058 0.000 1.157 55 L HN 0.112 nan 8.230 nan 0.000 0.436 56 Q N 1.055 120.987 119.800 0.221 0.000 2.392 56 Q HA 0.018 4.358 4.340 0.000 0.000 0.262 56 Q C 1.162 177.266 176.000 0.173 0.000 1.003 56 Q CA 0.158 56.059 55.803 0.164 0.000 0.888 56 Q CB 0.647 29.468 28.738 0.138 0.000 1.260 56 Q HN 0.722 nan 8.270 nan 0.000 0.435 57 S N 2.091 117.829 115.700 0.064 0.000 2.520 57 S HA -0.196 4.274 4.470 0.000 0.000 0.249 57 S C 1.058 175.653 174.600 -0.008 0.000 0.983 57 S CA 1.461 59.684 58.200 0.038 0.000 0.958 57 S CB 0.042 63.246 63.200 0.007 0.000 0.750 57 S HN 0.490 nan 8.310 nan 0.000 0.527 58 K N -0.114 120.216 120.400 -0.117 0.000 2.063 58 K HA -0.055 4.265 4.320 0.000 0.000 0.208 58 K C 0.163 176.650 176.600 -0.189 0.000 1.048 58 K CA 0.808 56.872 56.287 -0.372 0.000 0.928 58 K CB -0.246 31.671 32.500 -0.973 0.000 0.713 58 K HN 0.387 nan 8.250 nan 0.000 0.442 59 F N 1.424 121.439 119.950 0.109 0.000 2.412 59 F HA 0.128 4.655 4.527 0.000 0.000 0.348 59 F C 0.795 176.608 175.800 0.023 0.000 1.102 59 F CA -0.608 57.458 58.000 0.111 0.000 1.196 59 F CB 1.054 40.111 39.000 0.095 0.000 1.144 59 F HN -0.191 nan 8.300 nan 0.000 0.541 60 S N 0.409 116.199 115.700 0.150 0.000 2.672 60 S HA 0.693 5.163 4.470 0.000 0.000 0.276 60 S C -0.029 174.552 174.600 -0.032 0.000 1.207 60 S CA -0.761 57.496 58.200 0.095 0.000 1.002 60 S CB 1.450 64.740 63.200 0.150 0.000 0.998 60 S HN 0.726 nan 8.310 nan 0.000 0.542 61 T N -1.422 113.125 114.554 -0.012 0.000 2.901 61 T HA 0.898 5.248 4.350 0.000 0.000 0.293 61 T C -0.142 174.535 174.700 -0.038 0.000 1.084 61 T CA -0.716 61.300 62.100 -0.141 0.000 1.008 61 T CB 1.832 70.611 68.868 -0.148 0.000 1.170 61 T HN 0.841 nan 8.240 nan 0.000 0.509 62 G N 0.165 108.862 108.800 -0.172 0.000 2.619 62 G HA2 0.642 4.602 3.960 0.000 0.000 0.305 62 G HA3 0.642 4.602 3.960 0.000 0.000 0.305 62 G C -1.504 173.526 174.900 0.215 0.000 1.330 62 G CA -0.838 44.261 45.100 -0.002 0.000 0.789 62 G HN 1.248 nan 8.290 nan 0.000 0.487 63 I N -2.448 118.316 120.570 0.323 0.000 2.603 63 I HA 0.511 4.682 4.170 0.000 0.000 0.300 63 I C 0.648 176.950 176.117 0.307 0.000 1.017 63 I CA -1.018 60.444 61.300 0.270 0.000 1.098 63 I CB 2.431 40.464 38.000 0.055 0.000 1.279 63 I HN 0.537 nan 8.210 nan 0.000 0.437 64 Q N 1.956 121.851 119.800 0.159 0.000 2.500 64 Q HA 0.028 4.368 4.340 0.000 0.000 0.213 64 Q C -0.299 175.662 176.000 -0.065 0.000 0.974 64 Q CA 0.862 56.658 55.803 -0.012 0.000 0.918 64 Q CB -0.095 28.606 28.738 -0.061 0.000 0.980 64 Q HN 0.718 nan 8.270 nan 0.000 0.505 65 N N -1.596 117.086 118.700 -0.031 0.000 3.043 65 N HA 0.357 5.097 4.740 0.000 0.000 0.243 65 N C -2.281 173.200 175.510 -0.049 0.000 1.347 65 N CA -0.551 52.462 53.050 -0.061 0.000 0.896 65 N CB 1.872 40.297 38.487 -0.104 0.000 1.501 65 N HN -0.125 nan 8.380 nan 0.000 0.504 66 V N 0.507 120.384 119.914 -0.061 0.000 3.087 66 V HA 0.697 4.817 4.120 0.000 0.000 0.306 66 V C -0.574 175.469 176.094 -0.084 0.000 1.187 66 V CA -0.518 61.744 62.300 -0.063 0.000 0.999 66 V CB 1.961 33.752 31.823 -0.054 0.000 1.049 66 V HN 0.820 nan 8.190 nan 0.000 0.431 67 S N 3.008 118.658 115.700 -0.084 0.000 2.585 67 S HA 0.266 4.736 4.470 0.000 0.000 0.273 67 S C 0.967 175.452 174.600 -0.191 0.000 1.339 67 S CA 0.440 58.574 58.200 -0.112 0.000 1.028 67 S CB 0.882 64.046 63.200 -0.060 0.000 0.906 67 S HN 0.921 nan 8.310 nan 0.000 0.528 68 K N 1.970 122.162 120.400 -0.346 0.000 2.426 68 K HA 0.163 4.483 4.320 0.000 0.000 0.193 68 K C -0.430 175.860 176.600 -0.518 0.000 1.028 68 K CA 0.264 56.286 56.287 -0.441 0.000 1.047 68 K CB -0.058 32.110 32.500 -0.552 0.000 0.821 68 K HN 0.386 nan 8.250 nan 0.000 0.513 69 F N 0.942 120.724 119.950 -0.280 0.000 2.509 69 F HA 0.542 5.068 4.527 -0.001 0.000 0.334 69 F C 1.349 176.917 175.800 -0.386 0.000 1.060 69 F CA -0.854 56.867 58.000 -0.465 0.000 0.997 69 F CB 0.864 39.166 39.000 -1.162 0.000 1.271 69 F HN -0.015 nan 8.300 nan 0.000 0.488 70 G N -0.361 108.370 108.800 -0.115 0.000 2.695 70 G HA2 0.245 4.205 3.960 0.000 0.000 0.213 70 G HA3 0.245 4.205 3.960 0.000 0.000 0.213 70 G C -0.659 174.206 174.900 -0.058 0.000 1.406 70 G CA -1.004 44.058 45.100 -0.063 0.000 1.049 70 G HN 0.635 nan 8.290 nan 0.000 0.573 71 N N -0.521 118.193 118.700 0.024 0.000 2.453 71 N HA 0.445 5.185 4.740 0.000 0.000 0.253 71 N C 0.439 176.064 175.510 0.192 0.000 1.252 71 N CA 0.935 54.033 53.050 0.080 0.000 0.917 71 N CB 0.743 39.263 38.487 0.055 0.000 1.117 71 N HN 0.899 nan 8.380 nan 0.000 0.442 72 G N -0.600 108.348 108.800 0.247 0.000 2.334 72 G HA2 -0.095 3.865 3.960 0.000 0.000 0.249 72 G HA3 -0.095 3.865 3.960 0.000 0.000 0.249 72 G C -1.345 173.625 174.900 0.116 0.000 1.327 72 G CA -0.783 44.464 45.100 0.244 0.000 0.979 72 G HN 0.384 nan 8.290 nan 0.000 0.471 73 S N 0.990 116.519 115.700 -0.285 0.000 3.940 73 S HA 0.496 4.966 4.470 0.000 0.000 0.210 73 S C -1.180 172.982 174.600 -0.731 0.000 1.419 73 S CA -0.029 57.923 58.200 -0.413 0.000 0.912 73 S CB -0.552 62.417 63.200 -0.384 0.000 1.489 73 S HN 0.412 nan 8.310 nan 0.000 0.469 74 Y N 0.232 120.480 120.300 -0.087 0.000 2.584 74 Y HA 0.227 4.777 4.550 -0.001 0.000 0.358 74 Y C 0.720 176.609 175.900 -0.018 0.000 1.028 74 Y CA -1.032 57.023 58.100 -0.075 0.000 1.148 74 Y CB -0.173 38.259 38.460 -0.048 0.000 1.126 74 Y HN 0.152 nan 8.280 nan 0.000 0.658 75 T N 1.582 116.165 114.554 0.049 0.000 2.800 75 T HA 0.223 4.573 4.350 0.000 0.000 0.283 75 T C 1.284 176.020 174.700 0.060 0.000 0.999 75 T CA 1.978 64.103 62.100 0.041 0.000 1.176 75 T CB 0.093 68.965 68.868 0.007 0.000 0.973 75 T HN 1.062 nan 8.240 nan 0.000 0.519 76 G N 2.871 111.698 108.800 0.046 0.000 2.176 76 G HA2 -0.194 3.766 3.960 0.000 0.000 0.253 76 G HA3 -0.194 3.766 3.960 0.000 0.000 0.253 76 G C -0.025 174.893 174.900 0.030 0.000 0.979 76 G CA -0.266 44.851 45.100 0.029 0.000 0.641 76 G HN 0.632 nan 8.290 nan 0.000 0.530 77 E N -0.216 120.025 120.200 0.068 0.000 2.242 77 E HA 0.602 4.952 4.350 0.000 0.000 0.275 77 E C -0.144 176.473 176.600 0.029 0.000 1.002 77 E CA -0.629 55.806 56.400 0.058 0.000 0.841 77 E CB 2.140 31.916 29.700 0.127 0.000 1.109 77 E HN 0.159 nan 8.360 nan 0.000 0.394 78 V N 2.597 122.508 119.914 -0.006 0.000 2.334 78 V HA 0.153 4.273 4.120 0.000 0.000 0.281 78 V C 0.438 176.512 176.094 -0.034 0.000 1.016 78 V CA -0.577 61.710 62.300 -0.023 0.000 0.832 78 V CB 1.208 33.005 31.823 -0.043 0.000 0.999 78 V HN 0.713 nan 8.190 nan 0.000 0.439 79 S N 4.500 120.182 115.700 -0.030 0.000 2.614 79 S HA 0.546 5.016 4.470 0.000 0.000 0.265 79 S C 1.364 175.934 174.600 -0.050 0.000 1.303 79 S CA 0.102 58.276 58.200 -0.044 0.000 1.000 79 S CB 1.714 64.894 63.200 -0.033 0.000 0.935 79 S HN 0.948 nan 8.310 nan 0.000 0.551 80 A N 1.319 124.106 122.820 -0.054 0.000 1.930 80 A HA -0.078 4.242 4.320 0.000 0.000 0.217 80 A C 2.231 179.787 177.584 -0.046 0.000 1.175 80 A CA 1.283 53.288 52.037 -0.053 0.000 0.627 80 A CB -0.854 18.114 19.000 -0.054 0.000 0.815 80 A HN 0.946 nan 8.150 nan 0.000 0.443 81 E N 0.285 120.463 120.200 -0.036 0.000 2.150 81 E HA -0.131 4.219 4.350 0.000 0.000 0.193 81 E C 1.901 178.483 176.600 -0.030 0.000 0.985 81 E CA 1.043 57.426 56.400 -0.028 0.000 0.814 81 E CB -0.585 29.105 29.700 -0.017 0.000 0.752 81 E HN 0.678 nan 8.360 nan 0.000 0.466 82 I N 1.637 122.188 120.570 -0.032 0.000 2.252 82 I HA -0.201 3.970 4.170 0.000 0.000 0.245 82 I C 2.620 178.702 176.117 -0.059 0.000 1.102 82 I CA 1.060 62.339 61.300 -0.035 0.000 1.385 82 I CB -0.277 37.705 38.000 -0.030 0.000 1.064 82 I HN 0.092 nan 8.210 nan 0.000 0.414 83 A N 0.746 123.521 122.820 -0.075 0.000 1.933 83 A HA -0.260 4.060 4.320 0.000 0.000 0.218 83 A C 2.236 179.767 177.584 -0.088 0.000 1.175 83 A CA 1.971 53.942 52.037 -0.110 0.000 0.628 83 A CB -0.395 18.543 19.000 -0.103 0.000 0.814 83 A HN 0.274 nan 8.150 nan 0.000 0.444 84 K N 0.783 121.148 120.400 -0.060 0.000 2.025 84 K HA -0.178 4.142 4.320 0.000 0.000 0.207 84 K C 1.571 178.152 176.600 -0.032 0.000 1.049 84 K CA 2.111 58.371 56.287 -0.045 0.000 0.933 84 K CB -0.701 31.777 32.500 -0.037 0.000 0.714 84 K HN 0.382 nan 8.250 nan 0.000 0.438 85 D N -0.282 120.101 120.400 -0.028 0.000 2.221 85 D HA -0.136 4.504 4.640 0.000 0.000 0.204 85 D C 1.441 177.734 176.300 -0.012 0.000 0.982 85 D CA 1.121 55.111 54.000 -0.016 0.000 0.857 85 D CB 0.036 40.829 40.800 -0.013 0.000 0.934 85 D HN 0.341 nan 8.370 nan 0.000 0.475 86 L N -0.349 120.856 121.223 -0.029 0.000 2.591 86 L HA 0.087 4.427 4.340 0.000 0.000 0.228 86 L C 0.870 177.747 176.870 0.011 0.000 1.133 86 L CA 0.049 54.879 54.840 -0.017 0.000 0.880 86 L CB -0.313 41.700 42.059 -0.076 0.000 1.033 86 L HN 0.177 nan 8.230 nan 0.000 0.450 87 N N 1.069 119.769 118.700 -0.000 0.000 2.776 87 N HA -0.205 4.535 4.740 0.000 0.000 0.249 87 N C -0.164 175.369 175.510 0.039 0.000 1.111 87 N CA 0.384 53.448 53.050 0.024 0.000 0.711 87 N CB -1.117 37.402 38.487 0.054 0.000 1.065 87 N HN 0.285 nan 8.380 nan 0.000 0.556 88 I N 1.273 121.825 120.570 -0.031 0.000 2.416 88 I HA 0.011 4.181 4.170 0.000 0.000 0.288 88 I C 1.701 177.810 176.117 -0.013 0.000 1.051 88 I CA 0.099 61.372 61.300 -0.044 0.000 1.375 88 I CB 1.057 38.905 38.000 -0.254 0.000 1.407 88 I HN 0.208 nan 8.210 nan 0.000 0.516 89 E N 5.417 125.641 120.200 0.039 0.000 2.190 89 E HA -0.005 4.345 4.350 0.000 0.000 0.191 89 E C -0.581 175.876 176.600 -0.237 0.000 0.978 89 E CA 0.657 57.004 56.400 -0.088 0.000 0.839 89 E CB 0.482 30.156 29.700 -0.044 0.000 0.787 89 E HN 0.550 nan 8.360 nan 0.000 0.473 90 Y N -0.554 119.789 120.300 0.071 0.000 2.545 90 Y HA 0.405 4.954 4.550 -0.000 0.000 0.348 90 Y C -0.530 175.541 175.900 0.284 0.000 1.002 90 Y CA -1.209 57.003 58.100 0.187 0.000 1.039 90 Y CB 2.152 40.784 38.460 0.285 0.000 1.271 90 Y HN -0.196 nan 8.280 nan 0.000 0.467 91 V N 0.391 120.578 119.914 0.454 0.000 2.841 91 V HA 0.643 4.763 4.120 0.000 0.000 0.310 91 V C -0.827 175.382 176.094 0.191 0.000 1.090 91 V CA -1.120 61.363 62.300 0.305 0.000 0.930 91 V CB 1.914 33.800 31.823 0.104 0.000 1.014 91 V HN 0.688 nan 8.190 nan 0.000 0.425 92 I N 4.326 124.904 120.570 0.013 0.000 2.353 92 I HA 0.542 4.712 4.170 0.000 0.000 0.293 92 I C -0.494 175.573 176.117 -0.083 0.000 0.992 92 I CA -0.349 60.857 61.300 -0.156 0.000 1.268 92 I CB 1.493 39.279 38.000 -0.357 0.000 1.387 92 I HN 0.533 nan 8.210 nan 0.000 0.478 93 I N 4.212 124.732 120.570 -0.083 0.000 2.582 93 I HA 0.390 4.560 4.170 0.000 0.000 0.292 93 I C 0.741 176.823 176.117 -0.059 0.000 1.066 93 I CA -0.525 60.726 61.300 -0.082 0.000 1.053 93 I CB 1.991 39.912 38.000 -0.131 0.000 1.241 93 I HN 0.830 nan 8.210 nan 0.000 0.421 94 G N 3.243 112.031 108.800 -0.019 0.000 2.176 94 G HA2 -0.252 3.708 3.960 0.000 0.000 0.252 94 G HA3 -0.252 3.708 3.960 0.000 0.000 0.252 94 G C 0.309 175.246 174.900 0.060 0.000 1.024 94 G CA -0.035 45.081 45.100 0.028 0.000 0.755 94 G HN 0.813 nan 8.290 nan 0.000 0.507 95 H N -0.120 118.932 119.070 -0.031 0.000 2.897 95 H HA 0.189 4.745 4.556 -0.001 0.000 0.347 95 H C 1.817 177.152 175.328 0.012 0.000 1.068 95 H CA 0.654 56.679 56.048 -0.038 0.000 1.426 95 H CB 0.155 29.841 29.762 -0.125 0.000 1.410 95 H HN 0.447 nan 8.280 nan 0.000 0.597 96 F N 3.129 122.945 119.950 -0.224 0.000 2.333 96 F HA -0.073 4.451 4.527 -0.004 0.000 0.300 96 F C 1.684 177.577 175.800 0.154 0.000 1.083 96 F CA 0.928 58.905 58.000 -0.038 0.000 1.395 96 F CB -0.231 38.685 39.000 -0.139 0.000 1.056 96 F HN 0.522 nan 8.300 nan 0.000 0.529 97 E N 0.458 120.465 120.200 -0.322 0.000 2.208 97 E HA -0.074 4.276 4.350 0.000 0.000 0.193 97 E C 2.164 178.905 176.600 0.235 0.000 0.988 97 E CA 0.749 57.102 56.400 -0.078 0.000 0.828 97 E CB -0.102 29.488 29.700 -0.183 0.000 0.763 97 E HN 0.466 nan 8.360 nan 0.000 0.478 98 R N 0.223 120.848 120.500 0.208 0.000 2.161 98 R HA 0.086 4.426 4.340 0.000 0.000 0.213 98 R C 2.118 178.546 176.300 0.212 0.000 1.055 98 R CA 0.471 56.743 56.100 0.288 0.000 0.996 98 R CB 0.054 30.431 30.300 0.129 0.000 0.901 98 R HN 0.066 nan 8.270 nan 0.000 0.456 99 R N 0.613 121.199 120.500 0.143 0.000 2.093 99 R HA -0.030 4.310 4.340 0.000 0.000 0.224 99 R C 2.227 178.539 176.300 0.020 0.000 1.101 99 R CA 0.970 57.131 56.100 0.101 0.000 0.979 99 R CB -0.007 30.370 30.300 0.127 0.000 0.877 99 R HN 0.073 nan 8.270 nan 0.000 0.441 100 K N 0.199 120.605 120.400 0.010 0.000 1.995 100 K HA -0.100 4.220 4.320 0.000 0.000 0.207 100 K C 1.612 177.961 176.600 -0.418 0.000 1.041 100 K CA 1.276 57.467 56.287 -0.160 0.000 0.942 100 K CB -0.080 32.340 32.500 -0.133 0.000 0.731 100 K HN 0.064 nan 8.250 nan 0.000 0.439 101 Y N -0.789 119.305 120.300 -0.342 0.000 2.439 101 Y HA -0.027 4.528 4.550 0.009 0.000 0.292 101 Y C 1.052 176.278 175.900 -1.123 0.000 1.130 101 Y CA 0.768 58.436 58.100 -0.720 0.000 1.254 101 Y CB 0.256 38.206 38.460 -0.849 0.000 1.000 101 Y HN 0.056 nan 8.280 nan 0.000 0.554 102 F N -2.333 117.517 119.950 -0.168 0.000 2.724 102 F HA 0.268 4.799 4.527 0.007 0.000 0.310 102 F C -0.101 175.630 175.800 -0.114 0.000 1.107 102 F CA -0.753 57.160 58.000 -0.144 0.000 1.218 102 F CB -0.691 38.304 39.000 -0.008 0.000 1.042 102 F HN 0.025 nan 8.300 nan 0.000 0.540 103 H N -0.467 118.689 119.070 0.143 0.000 2.770 103 H HA -0.184 4.372 4.556 0.001 0.000 0.309 103 H C -0.093 175.299 175.328 0.106 0.000 1.206 103 H CA 0.363 56.473 56.048 0.103 0.000 1.147 103 H CB -1.772 28.038 29.762 0.079 0.000 1.422 103 H HN 0.448 nan 8.280 nan 0.000 0.420 104 E N 1.490 121.781 120.200 0.152 0.000 2.229 104 E HA 0.242 4.592 4.350 0.000 0.000 0.283 104 E C 0.841 177.501 176.600 0.101 0.000 1.030 104 E CA 0.150 56.617 56.400 0.112 0.000 0.836 104 E CB 1.070 30.824 29.700 0.090 0.000 1.068 104 E HN 0.439 nan 8.360 nan 0.000 0.401 105 T N -0.501 114.103 114.554 0.085 0.000 2.923 105 T HA 0.148 4.498 4.350 0.000 0.000 0.281 105 T C 0.789 175.534 174.700 0.075 0.000 0.995 105 T CA -0.846 61.303 62.100 0.082 0.000 0.985 105 T CB 1.076 69.987 68.868 0.072 0.000 1.114 105 T HN 0.211 nan 8.240 nan 0.000 0.548 106 D N 0.380 120.831 120.400 0.086 0.000 2.221 106 D HA -0.101 4.539 4.640 0.000 0.000 0.204 106 D C 1.827 178.181 176.300 0.089 0.000 0.982 106 D CA 1.282 55.347 54.000 0.109 0.000 0.857 106 D CB 0.062 40.925 40.800 0.106 0.000 0.934 106 D HN 0.752 nan 8.370 nan 0.000 0.475 107 E N 0.801 121.036 120.200 0.059 0.000 2.072 107 E HA -0.131 4.219 4.350 0.000 0.000 0.191 107 E C 1.552 178.156 176.600 0.006 0.000 0.985 107 E CA 0.795 57.217 56.400 0.036 0.000 0.801 107 E CB 0.043 29.763 29.700 0.034 0.000 0.750 107 E HN 0.255 nan 8.360 nan 0.000 0.452 108 D N 0.506 120.905 120.400 -0.002 0.000 2.224 108 D HA -0.072 4.568 4.640 0.000 0.000 0.205 108 D C 2.108 178.374 176.300 -0.055 0.000 0.965 108 D CA 0.588 54.556 54.000 -0.052 0.000 0.852 108 D CB 0.118 40.894 40.800 -0.040 0.000 0.947 108 D HN 0.030 nan 8.370 nan 0.000 0.494 109 V N 1.468 121.373 119.914 -0.016 0.000 2.295 109 V HA -0.243 3.877 4.120 0.000 0.000 0.246 109 V C 2.629 178.688 176.094 -0.060 0.000 1.049 109 V CA 1.742 64.016 62.300 -0.043 0.000 1.024 109 V CB -0.471 31.354 31.823 0.003 0.000 0.648 109 V HN 0.123 nan 8.190 nan 0.000 0.447 110 R N 0.197 120.710 120.500 0.021 0.000 2.096 110 R HA -0.187 4.153 4.340 0.000 0.000 0.235 110 R C 2.166 178.457 176.300 -0.015 0.000 1.127 110 R CA 1.957 58.087 56.100 0.050 0.000 0.968 110 R CB -0.240 30.117 30.300 0.096 0.000 0.861 110 R HN 0.614 nan 8.270 nan 0.000 0.440 111 E N 0.234 120.405 120.200 -0.048 0.000 2.106 111 E HA -0.149 4.201 4.350 0.000 0.000 0.192 111 E C 1.920 178.454 176.600 -0.110 0.000 0.984 111 E CA 1.245 57.594 56.400 -0.085 0.000 0.806 111 E CB 0.129 29.750 29.700 -0.132 0.000 0.750 111 E HN 0.375 nan 8.360 nan 0.000 0.458 112 K N 0.434 120.761 120.400 -0.122 0.000 2.097 112 K HA -0.121 4.199 4.320 0.000 0.000 0.205 112 K C 2.148 178.683 176.600 -0.107 0.000 1.050 112 K CA 0.627 56.839 56.287 -0.125 0.000 0.938 112 K CB -0.067 32.359 32.500 -0.123 0.000 0.718 112 K HN 0.032 nan 8.250 nan 0.000 0.442 113 L N 1.633 122.789 121.223 -0.113 0.000 2.109 113 L HA -0.148 4.192 4.340 0.000 0.000 0.207 113 L C 2.413 179.238 176.870 -0.074 0.000 1.086 113 L CA 1.635 56.406 54.840 -0.115 0.000 0.760 113 L CB -0.425 41.537 42.059 -0.161 0.000 0.910 113 L HN 0.160 nan 8.230 nan 0.000 0.437 114 Q N -0.678 119.089 119.800 -0.056 0.000 2.046 114 Q HA -0.175 4.165 4.340 0.000 0.000 0.200 114 Q C 2.153 178.125 176.000 -0.048 0.000 0.975 114 Q CA 1.763 57.542 55.803 -0.040 0.000 0.836 114 Q CB -0.213 28.508 28.738 -0.028 0.000 0.896 114 Q HN 0.610 nan 8.270 nan 0.000 0.428 115 A N 0.060 122.842 122.820 -0.062 0.000 1.902 115 A HA -0.174 4.146 4.320 0.000 0.000 0.217 115 A C 2.235 179.784 177.584 -0.058 0.000 1.181 115 A CA 1.842 53.842 52.037 -0.062 0.000 0.623 115 A CB -0.619 18.331 19.000 -0.083 0.000 0.818 115 A HN 0.452 nan 8.150 nan 0.000 0.443 116 S N -0.312 115.349 115.700 -0.064 0.000 2.355 116 S HA -0.074 4.397 4.470 0.000 0.000 0.222 116 S C 1.739 176.304 174.600 -0.058 0.000 1.031 116 S CA 1.321 59.484 58.200 -0.060 0.000 0.993 116 S CB -0.345 62.818 63.200 -0.062 0.000 0.859 116 S HN 0.343 nan 8.310 nan 0.000 0.453 117 L N 1.999 123.187 121.223 -0.059 0.000 2.093 117 L HA 0.046 4.386 4.340 0.000 0.000 0.208 117 L C 2.264 179.107 176.870 -0.045 0.000 1.085 117 L CA 1.567 56.373 54.840 -0.057 0.000 0.755 117 L CB -0.827 41.197 42.059 -0.058 0.000 0.904 117 L HN 0.253 nan 8.230 nan 0.000 0.435 118 K N -0.568 119.809 120.400 -0.039 0.000 2.280 118 K HA -0.132 4.188 4.320 0.000 0.000 0.202 118 K C 0.860 177.442 176.600 -0.029 0.000 1.047 118 K CA 1.125 57.394 56.287 -0.030 0.000 0.942 118 K CB 0.074 32.558 32.500 -0.027 0.000 0.739 118 K HN 0.354 nan 8.250 nan 0.000 0.457 119 N N 0.990 119.668 118.700 -0.037 0.000 2.275 119 N HA 0.059 4.799 4.740 0.000 0.000 0.236 119 N C -0.926 174.559 175.510 -0.042 0.000 1.154 119 N CA 0.033 53.061 53.050 -0.036 0.000 0.866 119 N CB 0.442 38.906 38.487 -0.038 0.000 1.093 119 N HN 0.237 nan 8.380 nan 0.000 0.515 120 N N 0.638 119.311 118.700 -0.045 0.000 2.725 120 N HA -0.174 4.566 4.740 0.000 0.000 0.249 120 N C -0.844 174.622 175.510 -0.074 0.000 1.103 120 N CA 0.260 53.279 53.050 -0.053 0.000 0.707 120 N CB -0.971 37.491 38.487 -0.042 0.000 1.043 120 N HN 0.274 nan 8.380 nan 0.000 0.553 121 L N 0.556 121.731 121.223 -0.079 0.000 2.360 121 L HA 0.390 4.730 4.340 0.000 0.000 0.271 121 L C 0.650 177.445 176.870 -0.126 0.000 1.057 121 L CA -0.523 54.255 54.840 -0.103 0.000 0.803 121 L CB 1.099 43.116 42.059 -0.070 0.000 1.207 121 L HN -0.038 nan 8.230 nan 0.000 0.445 122 K N 1.490 121.763 120.400 -0.211 0.000 2.156 122 K HA 0.671 4.991 4.320 0.000 0.000 0.271 122 K C -0.671 175.921 176.600 -0.013 0.000 0.995 122 K CA -0.489 55.682 56.287 -0.194 0.000 0.890 122 K CB 1.812 34.019 32.500 -0.489 0.000 1.073 122 K HN 0.651 nan 8.250 nan 0.000 0.454 123 A N 2.239 125.072 122.820 0.022 0.000 2.350 123 A HA 0.515 4.835 4.320 0.000 0.000 0.324 123 A C -0.786 176.826 177.584 0.048 0.000 1.118 123 A CA -0.720 51.346 52.037 0.048 0.000 0.783 123 A CB 1.263 20.233 19.000 -0.049 0.000 1.236 123 A HN 0.442 nan 8.150 nan 0.000 0.457 124 V N 3.362 123.310 119.914 0.057 0.000 2.293 124 V HA 0.313 4.433 4.120 0.000 0.000 0.275 124 V C -0.364 175.683 176.094 -0.078 0.000 1.021 124 V CA -0.342 61.948 62.300 -0.018 0.000 0.815 124 V CB 1.059 32.890 31.823 0.014 0.000 1.025 124 V HN 0.639 nan 8.190 nan 0.000 0.448 125 V N 4.335 124.191 119.914 -0.098 0.000 2.439 125 V HA 0.414 4.534 4.120 0.000 0.000 0.282 125 V C 0.149 176.223 176.094 -0.034 0.000 1.039 125 V CA -0.410 61.809 62.300 -0.135 0.000 0.913 125 V CB 1.534 33.140 31.823 -0.361 0.000 0.983 125 V HN 0.899 nan 8.190 nan 0.000 0.460 126 C N 5.673 124.955 119.300 -0.031 0.000 2.435 126 C HA 0.963 5.423 4.460 0.000 0.000 0.333 126 C C -0.317 174.739 174.990 0.110 0.000 1.202 126 C CA -0.753 58.213 59.018 -0.088 0.000 1.830 126 C CB 0.356 28.016 27.740 -0.133 0.000 2.326 126 C HN 0.897 nan 8.230 nan 0.000 0.507 127 F N -0.408 119.581 119.950 0.065 0.000 2.770 127 F HA 0.889 5.415 4.527 -0.002 0.000 0.313 127 F C -0.300 175.578 175.800 0.130 0.000 1.154 127 F CA -0.382 57.689 58.000 0.119 0.000 0.923 127 F CB 1.025 40.142 39.000 0.196 0.000 1.301 127 F HN 1.041 nan 8.300 nan 0.000 0.449 128 G N 0.504 109.529 108.800 0.375 0.000 2.340 128 G HA2 0.455 4.415 3.960 0.000 0.000 0.298 128 G HA3 0.455 4.415 3.960 0.000 0.000 0.298 128 G C -2.386 172.680 174.900 0.277 0.000 1.498 128 G CA -0.668 44.628 45.100 0.327 0.000 0.847 128 G HN 1.042 nan 8.290 nan 0.000 0.594 129 E N 0.030 120.443 120.200 0.355 0.000 2.227 129 E HA 0.685 5.035 4.350 0.000 0.000 0.268 129 E C 0.521 177.266 176.600 0.242 0.000 0.990 129 E CA -0.113 56.443 56.400 0.261 0.000 0.856 129 E CB 1.681 31.528 29.700 0.243 0.000 1.159 129 E HN 0.857 nan 8.360 nan 0.000 0.401 130 S N 1.674 117.466 115.700 0.153 0.000 2.655 130 S HA 0.089 4.559 4.470 0.000 0.000 0.265 130 S C 1.197 175.911 174.600 0.189 0.000 1.240 130 S CA -0.534 57.740 58.200 0.124 0.000 0.986 130 S CB 0.683 63.921 63.200 0.064 0.000 0.985 130 S HN 0.584 nan 8.310 nan 0.000 0.562 131 L N 0.686 122.015 121.223 0.177 0.000 2.093 131 L HA 0.022 4.362 4.340 0.000 0.000 0.208 131 L C 2.528 179.447 176.870 0.082 0.000 1.085 131 L CA 2.169 57.120 54.840 0.186 0.000 0.755 131 L CB -0.974 41.178 42.059 0.156 0.000 0.904 131 L HN 0.996 nan 8.230 nan 0.000 0.435 132 E N -1.151 119.085 120.200 0.060 0.000 2.268 132 E HA -0.235 4.115 4.350 0.000 0.000 0.195 132 E C 1.906 178.519 176.600 0.022 0.000 0.995 132 E CA 0.998 57.418 56.400 0.033 0.000 0.836 132 E CB 0.016 29.735 29.700 0.030 0.000 0.763 132 E HN 0.710 nan 8.360 nan 0.000 0.491 133 Q N -0.472 119.348 119.800 0.033 0.000 2.354 133 Q HA 0.028 4.368 4.340 0.000 0.000 0.203 133 Q C 2.096 178.090 176.000 -0.011 0.000 0.933 133 Q CA 0.277 56.094 55.803 0.022 0.000 0.901 133 Q CB 0.182 28.950 28.738 0.049 0.000 1.007 133 Q HN 0.101 nan 8.270 nan 0.000 0.495 134 R N 1.303 121.780 120.500 -0.038 0.000 2.062 134 R HA -0.075 4.265 4.340 0.000 0.000 0.226 134 R C 1.617 177.839 176.300 -0.130 0.000 1.125 134 R CA 1.024 57.035 56.100 -0.147 0.000 0.966 134 R CB 0.196 30.289 30.300 -0.345 0.000 0.861 134 R HN 0.204 nan 8.270 nan 0.000 0.433 135 E N 0.354 120.504 120.200 -0.084 0.000 2.209 135 E HA -0.216 4.134 4.350 0.000 0.000 0.196 135 E C 0.903 177.473 176.600 -0.049 0.000 0.993 135 E CA 1.037 57.399 56.400 -0.062 0.000 0.819 135 E CB 0.089 29.773 29.700 -0.027 0.000 0.745 135 E HN 0.468 nan 8.360 nan 0.000 0.477 136 Q N 0.695 120.472 119.800 -0.039 0.000 2.242 136 Q HA 0.091 4.431 4.340 0.000 0.000 0.246 136 Q C -0.606 175.372 176.000 -0.036 0.000 0.883 136 Q CA -0.338 55.447 55.803 -0.029 0.000 0.984 136 Q CB 0.256 28.985 28.738 -0.016 0.000 1.096 136 Q HN 0.148 nan 8.270 nan 0.000 0.452 137 N N 1.390 120.057 118.700 -0.055 0.000 2.699 137 N HA -0.212 4.529 4.740 0.000 0.000 0.256 137 N C -0.110 175.375 175.510 -0.042 0.000 0.993 137 N CA 1.013 54.029 53.050 -0.057 0.000 0.759 137 N CB -0.521 37.941 38.487 -0.043 0.000 0.906 137 N HN 0.442 nan 8.380 nan 0.000 0.541 138 K N -0.871 119.507 120.400 -0.038 0.000 2.402 138 K HA 0.128 4.448 4.320 0.000 0.000 0.204 138 K C 1.355 177.951 176.600 -0.006 0.000 1.056 138 K CA 0.076 56.353 56.287 -0.017 0.000 1.069 138 K CB 0.477 32.974 32.500 -0.004 0.000 0.888 138 K HN 0.136 nan 8.250 nan 0.000 0.546 139 T N 2.207 116.750 114.554 -0.018 0.000 2.564 139 T HA -0.254 4.096 4.350 0.000 0.000 0.264 139 T C 1.709 176.420 174.700 0.018 0.000 1.100 139 T CA 1.715 63.820 62.100 0.009 0.000 1.171 139 T CB -0.218 68.632 68.868 -0.031 0.000 0.863 139 T HN 0.194 nan 8.240 nan 0.000 0.430 140 I N 0.665 121.228 120.570 -0.011 0.000 2.208 140 I HA -0.189 3.981 4.170 0.000 0.000 0.245 140 I C 2.799 178.904 176.117 -0.019 0.000 1.097 140 I CA 1.603 62.892 61.300 -0.019 0.000 1.363 140 I CB -0.481 37.502 38.000 -0.028 0.000 1.051 140 I HN 0.440 nan 8.210 nan 0.000 0.413 141 E N 1.145 121.336 120.200 -0.015 0.000 2.038 141 E HA -0.210 4.140 4.350 0.000 0.000 0.195 141 E C 2.298 178.892 176.600 -0.010 0.000 1.000 141 E CA 1.891 58.282 56.400 -0.016 0.000 0.803 141 E CB 0.069 29.762 29.700 -0.011 0.000 0.750 141 E HN 0.267 nan 8.360 nan 0.000 0.448 142 V N 1.647 121.570 119.914 0.015 0.000 2.295 142 V HA -0.270 3.850 4.120 0.000 0.000 0.246 142 V C 2.501 178.616 176.094 0.035 0.000 1.049 142 V CA 1.380 63.703 62.300 0.038 0.000 1.024 142 V CB -0.467 31.402 31.823 0.076 0.000 0.648 142 V HN 0.377 nan 8.190 nan 0.000 0.447 143 I N 0.409 121.004 120.570 0.042 0.000 2.179 143 I HA -0.209 3.961 4.170 0.000 0.000 0.242 143 I C 2.586 178.615 176.117 -0.148 0.000 1.088 143 I CA 2.039 63.343 61.300 0.007 0.000 1.357 143 I CB -1.870 36.156 38.000 0.043 0.000 1.051 143 I HN 0.329 nan 8.210 nan 0.000 0.409 144 T N 0.849 115.335 114.554 -0.113 0.000 2.759 144 T HA -0.242 4.108 4.350 0.000 0.000 0.269 144 T C 1.949 176.554 174.700 -0.158 0.000 1.042 144 T CA 1.717 63.731 62.100 -0.144 0.000 1.140 144 T CB -0.172 68.640 68.868 -0.093 0.000 0.864 144 T HN 0.349 nan 8.240 nan 0.000 0.455 145 K N 0.762 121.099 120.400 -0.106 0.000 2.062 145 K HA -0.054 4.266 4.320 0.000 0.000 0.205 145 K C 2.365 178.894 176.600 -0.118 0.000 1.051 145 K CA 1.009 57.242 56.287 -0.090 0.000 0.941 145 K CB -0.034 32.443 32.500 -0.038 0.000 0.719 145 K HN 0.364 nan 8.250 nan 0.000 0.440 146 Q N 0.118 119.848 119.800 -0.116 0.000 2.167 146 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 146 Q C 2.076 177.891 176.000 -0.308 0.000 0.970 146 Q CA 1.326 57.073 55.803 -0.093 0.000 0.855 146 Q CB 0.174 28.925 28.738 0.021 0.000 0.911 146 Q HN 0.155 nan 8.270 nan 0.000 0.438 147 V N 1.053 120.624 119.914 -0.572 0.000 2.407 147 V HA -0.178 3.942 4.120 0.000 0.000 0.245 147 V C 2.090 177.659 176.094 -0.875 0.000 1.041 147 V CA 1.280 63.016 62.300 -0.941 0.000 1.040 147 V CB -0.338 31.053 31.823 -0.720 0.000 0.671 147 V HN 0.208 nan 8.190 nan 0.000 0.455 148 K N 0.668 120.786 120.400 -0.470 0.000 2.211 148 K HA -0.096 4.224 4.320 0.000 0.000 0.204 148 K C 2.198 178.628 176.600 -0.283 0.000 1.047 148 K CA 1.428 57.524 56.287 -0.319 0.000 0.935 148 K CB -0.659 31.730 32.500 -0.186 0.000 0.728 148 K HN 0.480 nan 8.250 nan 0.000 0.452 149 A N 0.648 123.314 122.820 -0.257 0.000 2.076 149 A HA -0.140 4.180 4.320 0.000 0.000 0.220 149 A C 1.465 179.058 177.584 0.014 0.000 1.160 149 A CA 1.542 53.536 52.037 -0.071 0.000 0.653 149 A CB -0.457 18.579 19.000 0.059 0.000 0.801 149 A HN 0.465 nan 8.150 nan 0.000 0.455 150 F N -5.484 114.435 119.950 -0.051 0.000 3.031 150 F HA 0.337 4.863 4.527 -0.002 0.000 0.365 150 F C 0.947 176.718 175.800 -0.049 0.000 1.128 150 F CA -0.018 57.955 58.000 -0.045 0.000 1.068 150 F CB -0.338 38.639 39.000 -0.039 0.000 1.280 150 F HN -0.129 nan 8.300 nan 0.000 0.529 151 V N 3.137 122.782 119.914 -0.448 0.000 2.392 151 V HA -0.285 3.835 4.120 0.000 0.000 0.249 151 V C 2.328 178.409 176.094 -0.021 0.000 1.059 151 V CA 3.025 65.199 62.300 -0.210 0.000 1.051 151 V CB -0.496 31.173 31.823 -0.256 0.000 0.658 151 V HN 0.644 nan 8.190 nan 0.000 0.455 152 D N -0.744 119.642 120.400 -0.024 0.000 2.309 152 D HA -0.209 4.431 4.640 0.000 0.000 0.212 152 D C 1.906 178.220 176.300 0.023 0.000 0.968 152 D CA 1.275 55.284 54.000 0.016 0.000 0.882 152 D CB -0.281 40.520 40.800 0.003 0.000 0.918 152 D HN 0.528 nan 8.370 nan 0.000 0.503 153 L N 0.435 121.676 121.223 0.031 0.000 2.313 153 L HA 0.113 4.453 4.340 0.000 0.000 0.214 153 L C 1.298 178.142 176.870 -0.044 0.000 1.119 153 L CA 0.055 54.903 54.840 0.014 0.000 0.809 153 L CB -0.176 41.907 42.059 0.041 0.000 0.933 153 L HN -0.079 nan 8.230 nan 0.000 0.449 154 I N 2.124 122.632 120.570 -0.102 0.000 2.680 154 I HA -0.109 4.061 4.170 0.000 0.000 0.286 154 I C 0.887 176.791 176.117 -0.355 0.000 1.144 154 I CA -0.188 60.905 61.300 -0.344 0.000 1.370 154 I CB 0.357 37.942 38.000 -0.692 0.000 1.420 154 I HN 0.224 nan 8.210 nan 0.000 0.540 155 D N 4.665 124.934 120.400 -0.219 0.000 2.290 155 D HA -0.087 4.553 4.640 0.000 0.000 0.224 155 D C 0.737 177.026 176.300 -0.019 0.000 0.967 155 D CA 0.580 54.541 54.000 -0.064 0.000 0.893 155 D CB -0.070 40.714 40.800 -0.027 0.000 1.037 155 D HN 0.382 nan 8.370 nan 0.000 0.477 156 N N -0.078 118.568 118.700 -0.090 0.000 2.476 156 N HA 0.068 4.808 4.740 0.000 0.000 0.257 156 N C -0.862 174.612 175.510 -0.060 0.000 0.970 156 N CA -0.482 52.580 53.050 0.019 0.000 0.938 156 N CB 0.709 39.203 38.487 0.012 0.000 1.144 156 N HN -0.119 nan 8.380 nan 0.000 0.500 157 F N 1.343 121.308 119.950 0.025 0.000 2.795 157 F HA 0.115 4.642 4.527 0.000 0.000 0.303 157 F C 1.350 177.169 175.800 0.031 0.000 1.186 157 F CA 0.068 58.086 58.000 0.031 0.000 1.415 157 F CB 0.264 39.281 39.000 0.029 0.000 1.106 157 F HN 0.421 nan 8.300 nan 0.000 0.558 158 D N -1.166 119.312 120.400 0.131 0.000 2.423 158 D HA 0.037 4.677 4.640 0.000 0.000 0.208 158 D C 1.307 177.643 176.300 0.060 0.000 1.068 158 D CA 0.481 54.541 54.000 0.101 0.000 0.860 158 D CB -0.089 40.769 40.800 0.097 0.000 0.992 158 D HN 0.328 nan 8.370 nan 0.000 0.504 159 N N -0.361 118.347 118.700 0.012 0.000 2.353 159 N HA 0.047 4.787 4.740 0.000 0.000 0.185 159 N C -0.326 175.161 175.510 -0.039 0.000 1.098 159 N CA 0.069 53.106 53.050 -0.021 0.000 0.872 159 N CB 1.525 39.981 38.487 -0.052 0.000 0.970 159 N HN -0.144 nan 8.380 nan 0.000 0.467 160 V N 2.047 121.926 119.914 -0.059 0.000 2.444 160 V HA 0.370 4.490 4.120 0.000 0.000 0.294 160 V C -0.712 175.355 176.094 -0.046 0.000 1.022 160 V CA -0.707 61.554 62.300 -0.065 0.000 0.850 160 V CB 1.592 33.352 31.823 -0.105 0.000 0.992 160 V HN -0.005 nan 8.190 nan 0.000 0.426 161 I N 5.757 126.276 120.570 -0.085 0.000 2.339 161 I HA 0.418 4.588 4.170 0.000 0.000 0.290 161 I C -0.041 176.044 176.117 -0.053 0.000 0.994 161 I CA -0.065 61.146 61.300 -0.148 0.000 1.191 161 I CB 1.501 39.211 38.000 -0.483 0.000 1.343 161 I HN 0.379 nan 8.210 nan 0.000 0.458 162 L N 6.398 127.645 121.223 0.039 0.000 2.350 162 L HA 0.633 4.973 4.340 0.000 0.000 0.275 162 L C -0.598 176.259 176.870 -0.023 0.000 1.099 162 L CA -0.821 54.103 54.840 0.139 0.000 0.808 162 L CB 1.176 43.435 42.059 0.334 0.000 1.149 162 L HN 0.239 nan 8.230 nan 0.000 0.442 163 V N 2.375 122.180 119.914 -0.182 0.000 2.525 163 V HA 0.209 4.329 4.120 0.000 0.000 0.299 163 V C -1.004 174.727 176.094 -0.606 0.000 1.034 163 V CA -0.705 61.432 62.300 -0.270 0.000 0.863 163 V CB 1.673 33.383 31.823 -0.187 0.000 0.999 163 V HN 0.459 nan 8.190 nan 0.000 0.423 164 Y N 4.014 123.973 120.300 -0.568 0.000 2.383 164 Y HA 0.497 5.046 4.550 -0.001 0.000 0.344 164 Y C 0.266 175.947 175.900 -0.366 0.000 0.986 164 Y CA -0.894 56.862 58.100 -0.573 0.000 1.175 164 Y CB 0.956 39.248 38.460 -0.280 0.000 1.152 164 Y HN 0.709 nan 8.280 nan 0.000 0.511 165 E N 8.949 128.648 120.200 -0.834 0.000 2.073 165 E HA 0.218 4.568 4.350 0.000 0.000 0.269 165 E C -2.517 173.511 176.600 -0.953 0.000 0.917 165 E CA -2.258 53.655 56.400 -0.812 0.000 0.757 165 E CB 1.001 30.404 29.700 -0.494 0.000 1.111 165 E HN 0.472 nan 8.360 nan 0.000 0.410 166 P HA 0.030 nan 4.420 nan 0.000 0.237 166 P C 0.734 177.508 177.300 -0.877 0.000 1.788 166 P CA 0.056 62.618 63.100 -0.897 0.000 1.061 166 P CB -0.004 31.172 31.700 -0.872 0.000 1.967 167 L N 0.815 121.695 121.223 -0.571 0.000 2.089 167 L HA -0.174 4.166 4.340 0.000 0.000 0.213 167 L C 2.589 179.248 176.870 -0.352 0.000 1.079 167 L CA 1.737 56.249 54.840 -0.546 0.000 0.758 167 L CB -1.252 40.578 42.059 -0.382 0.000 0.891 167 L HN 0.381 nan 8.230 nan 0.000 0.433 168 W N 0.438 121.650 121.300 -0.146 0.000 2.387 168 W HA -0.040 4.617 4.660 -0.003 0.000 0.272 168 W C 1.528 178.011 176.519 -0.061 0.000 1.224 168 W CA 0.794 58.096 57.345 -0.072 0.000 1.210 168 W CB -0.683 28.769 29.460 -0.013 0.000 1.125 168 W HN 0.183 nan 8.180 nan 0.000 0.572 169 A N 0.510 122.818 122.820 -0.854 0.000 2.535 169 A HA 0.421 4.741 4.320 0.000 0.000 0.273 169 A C 0.151 177.456 177.584 -0.465 0.000 1.267 169 A CA -0.342 51.259 52.037 -0.725 0.000 0.940 169 A CB -0.437 17.759 19.000 -1.340 0.000 1.101 169 A HN 0.179 nan 8.150 nan 0.000 0.521 170 I N -0.076 120.244 120.570 -0.417 0.000 2.382 170 I HA 0.453 4.623 4.170 0.000 0.000 0.285 170 I C 1.276 177.285 176.117 -0.180 0.000 1.007 170 I CA 0.142 61.254 61.300 -0.312 0.000 1.142 170 I CB 1.357 39.075 38.000 -0.470 0.000 1.289 170 I HN 0.369 nan 8.210 nan 0.000 0.453 171 G N 4.000 112.749 108.800 -0.085 0.000 2.212 171 G HA2 -0.379 3.581 3.960 0.000 0.000 0.266 171 G HA3 -0.379 3.581 3.960 0.000 0.000 0.266 171 G C 1.012 175.901 174.900 -0.019 0.000 0.978 171 G CA 0.976 46.062 45.100 -0.023 0.000 0.632 171 G HN 0.642 nan 8.290 nan 0.000 0.537 172 T N -2.280 112.252 114.554 -0.037 0.000 3.043 172 T HA 0.394 4.744 4.350 0.000 0.000 0.263 172 T C 2.497 177.206 174.700 0.014 0.000 1.094 172 T CA 1.844 63.944 62.100 -0.000 0.000 1.127 172 T CB 0.077 68.960 68.868 0.025 0.000 0.905 172 T HN 2.265 nan 8.240 nan 0.000 0.490 173 G N 0.777 109.577 108.800 0.001 0.000 2.159 173 G HA2 -0.205 3.755 3.960 0.000 0.000 0.227 173 G HA3 -0.205 3.755 3.960 0.000 0.000 0.227 173 G C -0.086 174.828 174.900 0.025 0.000 0.986 173 G CA 0.141 45.248 45.100 0.012 0.000 0.651 173 G HN 0.773 nan 8.290 nan 0.000 0.523 174 K N 0.268 120.685 120.400 0.029 0.000 2.095 174 K HA 0.681 5.001 4.320 0.000 0.000 0.252 174 K C -0.342 176.269 176.600 0.019 0.000 0.977 174 K CA -0.224 56.108 56.287 0.075 0.000 0.900 174 K CB 1.025 33.636 32.500 0.184 0.000 1.060 174 K HN 0.046 nan 8.250 nan 0.000 0.449 175 T N 0.920 115.515 114.554 0.069 0.000 2.856 175 T HA 0.504 4.855 4.350 0.000 0.000 0.283 175 T C -1.253 173.496 174.700 0.081 0.000 1.008 175 T CA -0.643 61.473 62.100 0.026 0.000 0.997 175 T CB 1.590 70.481 68.868 0.039 0.000 0.992 175 T HN 0.597 nan 8.240 nan 0.000 0.454 176 A N 2.857 125.676 122.820 -0.002 0.000 2.273 176 A HA 0.608 4.928 4.320 0.000 0.000 0.320 176 A C 0.735 178.372 177.584 0.089 0.000 1.358 176 A CA -0.770 51.337 52.037 0.117 0.000 0.910 176 A CB -0.123 18.873 19.000 -0.007 0.000 1.159 176 A HN 0.854 nan 8.150 nan 0.000 0.526 177 T N 1.220 115.849 114.554 0.125 0.000 2.918 177 T HA 0.312 4.662 4.350 0.000 0.000 0.302 177 T C -1.643 173.052 174.700 -0.008 0.000 1.045 177 T CA -1.060 61.065 62.100 0.042 0.000 1.114 177 T CB 0.697 69.598 68.868 0.054 0.000 0.965 177 T HN 0.273 nan 8.240 nan 0.000 0.540 178 P HA -0.145 nan 4.420 nan 0.000 0.216 178 P C 1.459 178.716 177.300 -0.071 0.000 1.154 178 P CA 1.249 64.270 63.100 -0.131 0.000 0.865 178 P CB 0.099 31.734 31.700 -0.108 0.000 0.789 179 E N 0.006 120.194 120.200 -0.021 0.000 2.051 179 E HA -0.235 4.115 4.350 0.000 0.000 0.192 179 E C 2.084 178.706 176.600 0.036 0.000 0.991 179 E CA 1.551 57.952 56.400 0.002 0.000 0.799 179 E CB -0.831 28.875 29.700 0.011 0.000 0.748 179 E HN 0.207 nan 8.360 nan 0.000 0.449 180 Q N -0.857 118.990 119.800 0.079 0.000 2.291 180 Q HA -0.109 4.231 4.340 0.000 0.000 0.206 180 Q C 1.895 178.031 176.000 0.227 0.000 0.976 180 Q CA 1.259 57.155 55.803 0.155 0.000 0.875 180 Q CB -0.104 28.782 28.738 0.247 0.000 0.927 180 Q HN 0.431 nan 8.270 nan 0.000 0.450 181 A N 0.139 123.056 122.820 0.162 0.000 1.903 181 A HA -0.172 4.148 4.320 0.000 0.000 0.213 181 A C 1.936 179.573 177.584 0.088 0.000 1.185 181 A CA 1.133 53.300 52.037 0.217 0.000 0.628 181 A CB -0.372 18.586 19.000 -0.070 0.000 0.830 181 A HN 0.257 nan 8.150 nan 0.000 0.446 182 Q N 0.400 120.179 119.800 -0.034 0.000 2.181 182 Q HA -0.079 4.261 4.340 0.000 0.000 0.205 182 Q C 1.685 177.714 176.000 0.049 0.000 0.980 182 Q CA 1.717 57.497 55.803 -0.039 0.000 0.862 182 Q CB -0.653 28.060 28.738 -0.042 0.000 0.905 182 Q HN 0.641 nan 8.270 nan 0.000 0.429 183 L N -0.943 120.314 121.223 0.056 0.000 2.093 183 L HA -0.110 4.230 4.340 0.000 0.000 0.208 183 L C 2.191 179.087 176.870 0.043 0.000 1.085 183 L CA 0.735 55.602 54.840 0.045 0.000 0.755 183 L CB -0.313 41.765 42.059 0.032 0.000 0.904 183 L HN 0.131 nan 8.230 nan 0.000 0.435 184 V N -1.068 118.875 119.914 0.050 0.000 2.323 184 V HA -0.259 3.861 4.120 0.000 0.000 0.244 184 V C 2.361 178.454 176.094 -0.002 0.000 1.041 184 V CA 1.468 63.724 62.300 -0.074 0.000 1.025 184 V CB -0.750 30.838 31.823 -0.392 0.000 0.656 184 V HN 0.457 nan 8.190 nan 0.000 0.451 185 H N 0.223 119.263 119.070 -0.050 0.000 2.319 185 H HA -0.212 4.344 4.556 0.000 0.000 0.299 185 H C 2.457 177.804 175.328 0.031 0.000 1.092 185 H CA 1.931 57.996 56.048 0.029 0.000 1.302 185 H CB 0.113 29.927 29.762 0.086 0.000 1.373 185 H HN 0.336 nan 8.280 nan 0.000 0.497 186 K N 0.937 121.428 120.400 0.153 0.000 2.063 186 K HA -0.206 4.114 4.320 0.000 0.000 0.208 186 K C 2.111 178.739 176.600 0.046 0.000 1.048 186 K CA 1.642 57.979 56.287 0.083 0.000 0.928 186 K CB 0.113 32.646 32.500 0.056 0.000 0.713 186 K HN 0.079 nan 8.250 nan 0.000 0.442 187 E N 0.740 120.956 120.200 0.027 0.000 2.106 187 E HA -0.090 4.260 4.350 0.000 0.000 0.192 187 E C 1.778 178.374 176.600 -0.006 0.000 0.984 187 E CA 0.994 57.394 56.400 -0.001 0.000 0.806 187 E CB -0.032 29.657 29.700 -0.019 0.000 0.750 187 E HN 0.344 nan 8.360 nan 0.000 0.458 188 I N -0.025 120.548 120.570 0.004 0.000 2.179 188 I HA -0.254 3.916 4.170 0.000 0.000 0.242 188 I C 2.607 178.736 176.117 0.021 0.000 1.088 188 I CA 1.150 62.457 61.300 0.013 0.000 1.357 188 I CB -0.231 37.810 38.000 0.069 0.000 1.051 188 I HN 0.053 nan 8.210 nan 0.000 0.409 189 R N 1.191 121.717 120.500 0.043 0.000 2.152 189 R HA -0.206 4.135 4.340 0.000 0.000 0.232 189 R C 2.260 178.569 176.300 0.015 0.000 1.117 189 R CA 1.336 57.462 56.100 0.044 0.000 0.981 189 R CB -0.058 30.279 30.300 0.062 0.000 0.870 189 R HN 0.263 nan 8.270 nan 0.000 0.451 190 K N 0.385 120.788 120.400 0.005 0.000 2.116 190 K HA -0.054 4.266 4.320 0.000 0.000 0.203 190 K C 1.907 178.493 176.600 -0.024 0.000 1.052 190 K CA 0.957 57.238 56.287 -0.010 0.000 0.952 190 K CB 0.038 32.532 32.500 -0.010 0.000 0.729 190 K HN 0.165 nan 8.250 nan 0.000 0.446 191 I N 0.847 121.398 120.570 -0.032 0.000 2.286 191 I HA -0.250 3.920 4.170 0.000 0.000 0.248 191 I C 2.078 178.167 176.117 -0.047 0.000 1.115 191 I CA 0.788 62.057 61.300 -0.053 0.000 1.392 191 I CB -0.042 37.907 38.000 -0.084 0.000 1.065 191 I HN -0.019 nan 8.210 nan 0.000 0.418 192 V N 1.024 120.923 119.914 -0.025 0.000 2.358 192 V HA -0.297 3.823 4.120 0.000 0.000 0.246 192 V C 2.520 178.595 176.094 -0.032 0.000 1.047 192 V CA 1.924 64.225 62.300 0.001 0.000 1.035 192 V CB -0.730 31.125 31.823 0.054 0.000 0.658 192 V HN 0.435 nan 8.190 nan 0.000 0.452 193 K N 0.162 120.538 120.400 -0.040 0.000 2.032 193 K HA -0.246 4.074 4.320 0.000 0.000 0.209 193 K C 1.661 178.230 176.600 -0.052 0.000 1.048 193 K CA 2.104 58.358 56.287 -0.056 0.000 0.927 193 K CB -0.234 32.242 32.500 -0.040 0.000 0.712 193 K HN 0.437 nan 8.250 nan 0.000 0.441 194 D N -0.377 119.999 120.400 -0.042 0.000 2.347 194 D HA -0.065 4.575 4.640 0.000 0.000 0.215 194 D C 1.547 177.824 176.300 -0.038 0.000 0.976 194 D CA 1.410 55.386 54.000 -0.039 0.000 0.884 194 D CB 0.424 41.202 40.800 -0.036 0.000 0.915 194 D HN 0.508 nan 8.370 nan 0.000 0.526 195 T N -3.732 110.799 114.554 -0.038 0.000 2.971 195 T HA 0.101 4.451 4.350 0.000 0.000 0.252 195 T C 1.832 176.524 174.700 -0.013 0.000 1.022 195 T CA -0.032 62.050 62.100 -0.031 0.000 0.980 195 T CB -0.094 68.748 68.868 -0.042 0.000 1.044 195 T HN 0.082 nan 8.240 nan 0.000 0.501 196 C N 0.366 119.651 119.300 -0.026 0.000 3.276 196 C HA 0.768 5.228 4.460 0.000 0.000 0.512 196 C C 1.330 176.251 174.990 -0.115 0.000 1.376 196 C CA 0.108 59.104 59.018 -0.037 0.000 2.319 196 C CB 0.233 27.965 27.740 -0.014 0.000 3.330 196 C HN 0.983 nan 8.230 nan 0.000 0.596 197 G N 0.488 109.212 108.800 -0.126 0.000 2.334 197 G HA2 0.066 4.026 3.960 0.000 0.000 0.566 197 G HA3 0.066 4.026 3.960 0.000 0.000 0.566 197 G C -0.138 174.675 174.900 -0.144 0.000 1.413 197 G CA 0.208 45.231 45.100 -0.127 0.000 0.993 197 G HN 0.144 nan 8.290 nan 0.000 0.642 198 E N -0.158 119.979 120.200 -0.105 0.000 2.072 198 E HA -0.084 4.266 4.350 0.000 0.000 0.191 198 E C 2.288 178.823 176.600 -0.109 0.000 0.985 198 E CA 1.336 57.683 56.400 -0.089 0.000 0.801 198 E CB -0.057 29.608 29.700 -0.059 0.000 0.750 198 E HN 0.408 nan 8.360 nan 0.000 0.452 199 K N 0.173 120.499 120.400 -0.123 0.000 2.057 199 K HA -0.205 4.116 4.320 0.000 0.000 0.207 199 K C 2.090 178.572 176.600 -0.197 0.000 1.049 199 K CA 1.468 57.681 56.287 -0.122 0.000 0.931 199 K CB 0.056 32.495 32.500 -0.101 0.000 0.714 199 K HN 0.081 nan 8.250 nan 0.000 0.440 200 Q N 0.185 119.769 119.800 -0.361 0.000 2.030 200 Q HA -0.080 4.260 4.340 0.000 0.000 0.204 200 Q C 2.021 177.784 176.000 -0.395 0.000 0.986 200 Q CA 2.070 57.438 55.803 -0.724 0.000 0.843 200 Q CB -0.585 27.351 28.738 -1.337 0.000 0.904 200 Q HN 0.395 nan 8.270 nan 0.000 0.420 201 A N 0.515 123.193 122.820 -0.236 0.000 2.019 201 A HA -0.207 4.113 4.320 0.000 0.000 0.219 201 A C 1.728 179.299 177.584 -0.021 0.000 1.164 201 A CA 1.645 53.637 52.037 -0.075 0.000 0.644 201 A CB -0.671 18.296 19.000 -0.054 0.000 0.805 201 A HN 0.475 nan 8.150 nan 0.000 0.449 202 N N -0.626 118.048 118.700 -0.043 0.000 2.457 202 N HA -0.122 4.618 4.740 0.000 0.000 0.180 202 N C 1.779 177.298 175.510 0.015 0.000 1.050 202 N CA 1.013 54.058 53.050 -0.008 0.000 0.906 202 N CB -0.015 38.460 38.487 -0.020 0.000 0.968 202 N HN 0.859 nan 8.380 nan 0.000 0.445 203 Q N 0.159 119.970 119.800 0.019 0.000 2.378 203 Q HA 0.180 4.520 4.340 0.000 0.000 0.216 203 Q C 0.792 176.860 176.000 0.113 0.000 0.892 203 Q CA 0.004 55.843 55.803 0.060 0.000 0.931 203 Q CB 0.469 29.244 28.738 0.061 0.000 1.086 203 Q HN 0.249 nan 8.270 nan 0.000 0.528 204 I N 2.719 123.378 120.570 0.148 0.000 2.529 204 I HA 0.159 4.329 4.170 0.000 0.000 0.284 204 I C -0.544 175.653 176.117 0.132 0.000 1.082 204 I CA -0.658 60.754 61.300 0.186 0.000 1.406 204 I CB 0.700 38.875 38.000 0.292 0.000 1.405 204 I HN 0.089 nan 8.210 nan 0.000 0.548 205 R N 7.390 127.949 120.500 0.099 0.000 2.357 205 R HA 0.547 4.887 4.340 0.000 0.000 0.296 205 R C -0.951 175.396 176.300 0.079 0.000 1.052 205 R CA -0.055 56.099 56.100 0.089 0.000 0.988 205 R CB 0.750 31.079 30.300 0.049 0.000 1.025 205 R HN 0.525 nan 8.270 nan 0.000 0.469 206 I N 4.806 125.446 120.570 0.117 0.000 2.448 206 I HA 0.264 4.434 4.170 0.000 0.000 0.281 206 I C -0.551 175.668 176.117 0.171 0.000 1.027 206 I CA -0.562 60.789 61.300 0.086 0.000 1.111 206 I CB 0.923 38.948 38.000 0.040 0.000 1.236 206 I HN 0.277 nan 8.210 nan 0.000 0.452 207 L N 5.026 126.326 121.223 0.129 0.000 2.379 207 L HA 0.386 4.727 4.340 0.000 0.000 0.269 207 L C -0.486 176.613 176.870 0.381 0.000 1.084 207 L CA -0.872 54.101 54.840 0.221 0.000 0.802 207 L CB 0.614 42.769 42.059 0.160 0.000 1.175 207 L HN 0.433 nan 8.230 nan 0.000 0.448 208 Y N 0.567 121.072 120.300 0.342 0.000 2.336 208 Y HA 0.447 4.998 4.550 0.001 0.000 0.335 208 Y C 0.706 176.741 175.900 0.224 0.000 1.046 208 Y CA -0.815 57.500 58.100 0.358 0.000 1.198 208 Y CB 1.489 40.127 38.460 0.297 0.000 1.182 208 Y HN 0.574 nan 8.280 nan 0.000 0.502 209 G N 4.248 112.754 108.800 -0.491 0.000 4.044 209 G HA2 0.380 4.340 3.960 0.000 0.000 0.297 209 G HA3 0.380 4.340 3.960 0.000 0.000 0.297 209 G C 0.302 174.801 174.900 -0.669 0.000 1.101 209 G CA 0.075 44.932 45.100 -0.405 0.000 0.884 209 G HN 1.022 nan 8.290 nan 0.000 0.538 210 G N -0.108 107.877 108.800 -1.360 0.000 2.531 210 G HA2 0.410 4.371 3.960 0.000 0.000 0.281 210 G HA3 0.410 4.371 3.960 0.000 0.000 0.281 210 G C 0.015 174.765 174.900 -0.251 0.000 1.382 210 G CA -0.332 44.248 45.100 -0.867 0.000 1.045 210 G HN 0.156 nan 8.290 nan 0.000 0.533 211 S N -0.715 114.947 115.700 -0.064 0.000 2.481 211 S HA 0.329 4.799 4.470 0.000 0.000 0.282 211 S C -0.012 174.635 174.600 0.079 0.000 1.243 211 S CA -0.251 57.955 58.200 0.010 0.000 1.078 211 S CB 0.063 63.258 63.200 -0.009 0.000 0.916 211 S HN 0.390 nan 8.310 nan 0.000 0.495 212 V N 5.776 125.705 119.914 0.026 0.000 2.555 212 V HA 0.575 4.695 4.120 0.000 0.000 0.302 212 V C -0.123 175.926 176.094 -0.076 0.000 1.038 212 V CA -0.933 61.331 62.300 -0.060 0.000 0.887 212 V CB 1.832 33.535 31.823 -0.200 0.000 0.991 212 V HN 0.978 nan 8.190 nan 0.000 0.434 213 N N 0.917 119.554 118.700 -0.105 0.000 3.157 213 N HA 0.344 5.084 4.740 0.000 0.000 0.291 213 N C 0.768 176.218 175.510 -0.099 0.000 1.515 213 N CA -0.131 52.881 53.050 -0.064 0.000 0.807 213 N CB 0.950 39.420 38.487 -0.029 0.000 1.672 213 N HN 0.462 nan 8.380 nan 0.000 0.592 214 T N -3.802 110.718 114.554 -0.058 0.000 2.915 214 T HA -0.093 4.257 4.350 0.000 0.000 0.269 214 T C 1.069 175.735 174.700 -0.056 0.000 1.071 214 T CA 1.395 63.459 62.100 -0.061 0.000 1.132 214 T CB -0.373 68.478 68.868 -0.028 0.000 0.878 214 T HN 0.668 nan 8.240 nan 0.000 0.479 215 E N 1.872 122.044 120.200 -0.046 0.000 2.435 215 E HA -0.065 4.285 4.350 0.000 0.000 0.195 215 E C 1.501 178.074 176.600 -0.045 0.000 1.029 215 E CA 0.916 57.294 56.400 -0.037 0.000 0.865 215 E CB 0.070 29.756 29.700 -0.024 0.000 0.833 215 E HN 0.769 nan 8.360 nan 0.000 0.510 216 N N -0.970 117.689 118.700 -0.067 0.000 2.113 216 N HA -0.071 4.669 4.740 0.000 0.000 0.223 216 N C 1.624 177.074 175.510 -0.099 0.000 1.310 216 N CA 0.501 53.507 53.050 -0.073 0.000 0.896 216 N CB -0.767 37.678 38.487 -0.069 0.000 1.097 216 N HN 0.221 nan 8.380 nan 0.000 0.507 217 C N -0.741 118.470 119.300 -0.148 0.000 2.413 217 C HA 0.057 4.517 4.460 0.000 0.000 0.276 217 C C 2.485 177.476 174.990 0.001 0.000 1.248 217 C CA 0.901 59.797 59.018 -0.203 0.000 1.742 217 C CB -1.413 26.120 27.740 -0.344 0.000 2.017 217 C HN 0.373 nan 8.230 nan 0.000 0.481 218 S N 1.550 117.243 115.700 -0.012 0.000 2.359 218 S HA -0.152 4.318 4.470 0.000 0.000 0.224 218 S C 2.186 176.788 174.600 0.004 0.000 1.035 218 S CA 1.876 60.082 58.200 0.010 0.000 1.018 218 S CB -0.543 62.654 63.200 -0.004 0.000 0.876 218 S HN 0.782 nan 8.310 nan 0.000 0.448 219 S N 1.519 117.209 115.700 -0.016 0.000 2.383 219 S HA -0.023 4.447 4.470 0.000 0.000 0.229 219 S C 1.784 176.360 174.600 -0.039 0.000 1.030 219 S CA 1.038 59.221 58.200 -0.029 0.000 1.002 219 S CB -0.403 62.773 63.200 -0.041 0.000 0.829 219 S HN 0.346 nan 8.310 nan 0.000 0.467 220 L N 0.172 121.377 121.223 -0.029 0.000 2.044 220 L HA 0.016 4.356 4.340 0.000 0.000 0.205 220 L C 2.251 179.105 176.870 -0.027 0.000 1.075 220 L CA 0.713 55.527 54.840 -0.044 0.000 0.747 220 L CB -0.411 41.642 42.059 -0.010 0.000 0.903 220 L HN 0.246 nan 8.230 nan 0.000 0.435 221 I N -0.120 120.470 120.570 0.033 0.000 2.567 221 I HA -0.278 3.892 4.170 0.000 0.000 0.257 221 I C 2.402 178.427 176.117 -0.153 0.000 1.184 221 I CA 1.475 62.654 61.300 -0.201 0.000 1.451 221 I CB -0.278 37.563 38.000 -0.264 0.000 1.089 221 I HN 0.285 nan 8.210 nan 0.000 0.441 222 Q N -0.256 119.512 119.800 -0.053 0.000 2.230 222 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 222 Q C 0.373 176.369 176.000 -0.006 0.000 0.963 222 Q CA 0.368 56.166 55.803 -0.009 0.000 0.866 222 Q CB -0.040 28.698 28.738 -0.001 0.000 0.931 222 Q HN 0.477 nan 8.270 nan 0.000 0.452 223 Q N 1.095 120.872 119.800 -0.039 0.000 2.274 223 Q HA -0.093 4.247 4.340 0.000 0.000 0.280 223 Q C 0.462 176.460 176.000 -0.004 0.000 1.047 223 Q CA 0.466 56.248 55.803 -0.035 0.000 0.907 223 Q CB 0.728 29.413 28.738 -0.087 0.000 1.171 223 Q HN 0.370 nan 8.270 nan 0.000 0.381 224 E N 2.530 122.745 120.200 0.026 0.000 2.333 224 E HA -0.235 4.115 4.350 0.000 0.000 0.200 224 E C -0.207 176.439 176.600 0.077 0.000 1.010 224 E CA 1.111 57.545 56.400 0.057 0.000 0.841 224 E CB 0.445 30.170 29.700 0.043 0.000 0.757 224 E HN 0.479 nan 8.360 nan 0.000 0.508 225 D N -0.329 120.111 120.400 0.067 0.000 2.433 225 D HA 0.161 4.801 4.640 0.000 0.000 0.211 225 D C -0.124 176.299 176.300 0.205 0.000 1.114 225 D CA -0.016 54.063 54.000 0.133 0.000 0.837 225 D CB 0.602 41.491 40.800 0.150 0.000 0.984 225 D HN 0.190 nan 8.370 nan 0.000 0.505 226 I N 1.874 122.480 120.570 0.059 0.000 2.306 226 I HA 0.109 4.279 4.170 0.000 0.000 0.288 226 I C 0.319 176.441 176.117 0.008 0.000 1.036 226 I CA -0.312 60.991 61.300 0.005 0.000 1.221 226 I CB 1.375 39.226 38.000 -0.248 0.000 1.385 226 I HN -0.337 nan 8.210 nan 0.000 0.472 227 D N 5.546 126.010 120.400 0.107 0.000 2.325 227 D HA 0.280 4.920 4.640 0.000 0.000 0.225 227 D C 0.860 177.099 176.300 -0.100 0.000 1.096 227 D CA 0.369 54.448 54.000 0.132 0.000 0.844 227 D CB 1.009 41.954 40.800 0.241 0.000 0.925 227 D HN 0.816 nan 8.370 nan 0.000 0.513 228 G N 0.207 108.756 108.800 -0.419 0.000 2.320 228 G HA2 0.264 4.224 3.960 0.000 0.000 0.274 228 G HA3 0.264 4.224 3.960 0.000 0.000 0.274 228 G C -1.677 172.795 174.900 -0.714 0.000 1.324 228 G CA -1.001 43.605 45.100 -0.824 0.000 0.957 228 G HN 0.055 nan 8.290 nan 0.000 0.481 229 F N -1.761 118.288 119.950 0.165 0.000 2.686 229 F HA 0.797 5.324 4.527 -0.001 0.000 0.311 229 F C -0.780 175.130 175.800 0.183 0.000 1.128 229 F CA -1.332 56.777 58.000 0.181 0.000 0.946 229 F CB 1.761 40.865 39.000 0.173 0.000 1.336 229 F HN 0.572 nan 8.300 nan 0.000 0.457 230 L N 2.612 124.047 121.223 0.353 0.000 2.337 230 L HA 0.703 5.044 4.340 0.000 0.000 0.269 230 L C -1.151 175.833 176.870 0.189 0.000 1.018 230 L CA -0.536 54.440 54.840 0.226 0.000 0.876 230 L CB 0.802 42.923 42.059 0.104 0.000 1.236 230 L HN 0.486 nan 8.230 nan 0.000 0.436 231 V N 5.195 125.243 119.914 0.223 0.000 2.546 231 V HA 0.589 4.709 4.120 0.000 0.000 0.284 231 V C 1.037 177.187 176.094 0.093 0.000 1.050 231 V CA 0.282 62.680 62.300 0.164 0.000 0.981 231 V CB 0.717 32.707 31.823 0.278 0.000 0.990 231 V HN 0.837 nan 8.190 nan 0.000 0.474 232 G N 2.484 111.332 108.800 0.080 0.000 3.199 232 G HA2 0.019 3.979 3.960 0.000 0.000 0.184 232 G HA3 0.019 3.979 3.960 0.000 0.000 0.184 232 G C 0.992 175.931 174.900 0.064 0.000 1.974 232 G CA 0.259 45.402 45.100 0.072 0.000 0.885 232 G HN 0.641 nan 8.290 nan 0.000 0.575 233 N N 0.758 119.488 118.700 0.050 0.000 2.069 233 N HA -0.254 4.486 4.740 0.000 0.000 0.196 233 N C 2.444 177.978 175.510 0.039 0.000 1.024 233 N CA 1.282 54.352 53.050 0.033 0.000 0.869 233 N CB -0.181 38.320 38.487 0.024 0.000 1.035 233 N HN 0.351 nan 8.380 nan 0.000 0.434 234 A N 0.927 123.785 122.820 0.064 0.000 2.024 234 A HA -0.159 4.161 4.320 0.000 0.000 0.220 234 A C 2.201 179.875 177.584 0.151 0.000 1.164 234 A CA 1.861 53.964 52.037 0.110 0.000 0.643 234 A CB -0.569 18.507 19.000 0.126 0.000 0.806 234 A HN 0.502 nan 8.150 nan 0.000 0.451 235 S N -0.733 114.977 115.700 0.018 0.000 2.603 235 S HA 0.125 4.595 4.470 0.000 0.000 0.229 235 S C 1.243 175.864 174.600 0.035 0.000 0.972 235 S CA 0.789 58.796 58.200 -0.322 0.000 0.935 235 S CB -0.429 62.473 63.200 -0.497 0.000 0.769 235 S HN 0.465 nan 8.310 nan 0.000 0.536 236 L N -0.069 121.150 121.223 -0.007 0.000 2.607 236 L HA 0.356 4.696 4.340 0.000 0.000 0.228 236 L C 0.447 177.252 176.870 -0.108 0.000 1.123 236 L CA 0.081 54.809 54.840 -0.187 0.000 0.890 236 L CB -0.013 41.928 42.059 -0.197 0.000 1.103 236 L HN 0.143 nan 8.230 nan 0.000 0.468 237 K N -0.164 120.270 120.400 0.056 0.000 2.267 237 K HA 0.264 4.584 4.320 0.000 0.000 0.246 237 K C 0.397 177.136 176.600 0.231 0.000 0.954 237 K CA -0.589 55.749 56.287 0.084 0.000 0.824 237 K CB 1.740 34.292 32.500 0.087 0.000 1.167 237 K HN -0.068 nan 8.250 nan 0.000 0.431 238 E N 0.309 120.608 120.200 0.165 0.000 2.204 238 E HA -0.156 4.194 4.350 0.000 0.000 0.195 238 E C 1.286 178.058 176.600 0.287 0.000 0.990 238 E CA 1.285 57.837 56.400 0.253 0.000 0.821 238 E CB -0.028 29.747 29.700 0.125 0.000 0.750 238 E HN 0.583 nan 8.360 nan 0.000 0.477 239 S N 0.764 116.584 115.700 0.201 0.000 2.595 239 S HA -0.136 4.334 4.470 0.000 0.000 0.235 239 S C 1.601 176.298 174.600 0.162 0.000 0.974 239 S CA 0.151 58.437 58.200 0.143 0.000 0.942 239 S CB -0.475 62.780 63.200 0.092 0.000 0.766 239 S HN 0.298 nan 8.310 nan 0.000 0.536 240 F N 3.514 123.530 119.950 0.111 0.000 2.333 240 F HA -0.076 4.452 4.527 0.000 0.000 0.300 240 F C 2.058 177.817 175.800 -0.068 0.000 1.083 240 F CA 1.009 59.029 58.000 0.034 0.000 1.395 240 F CB -0.451 38.611 39.000 0.102 0.000 1.056 240 F HN 0.206 nan 8.300 nan 0.000 0.529 241 V N -2.486 117.364 119.914 -0.106 0.000 2.626 241 V HA -0.192 3.928 4.120 0.000 0.000 0.252 241 V C 1.920 177.897 176.094 -0.195 0.000 1.067 241 V CA 2.085 64.269 62.300 -0.193 0.000 1.081 241 V CB -0.838 31.003 31.823 0.029 0.000 0.686 241 V HN 0.152 nan 8.190 nan 0.000 0.468 242 D N 0.801 121.125 120.400 -0.126 0.000 2.149 242 D HA 0.007 4.647 4.640 0.000 0.000 0.201 242 D C 2.120 178.324 176.300 -0.161 0.000 0.972 242 D CA 1.618 55.556 54.000 -0.102 0.000 0.835 242 D CB -0.068 40.702 40.800 -0.049 0.000 0.966 242 D HN 0.515 nan 8.370 nan 0.000 0.476 243 I N 0.706 121.123 120.570 -0.256 0.000 2.315 243 I HA -0.180 3.990 4.170 0.000 0.000 0.248 243 I C 2.280 178.229 176.117 -0.281 0.000 1.117 243 I CA 0.602 61.731 61.300 -0.285 0.000 1.404 243 I CB -0.045 37.745 38.000 -0.350 0.000 1.071 243 I HN -0.056 nan 8.210 nan 0.000 0.419 244 I N 0.683 120.967 120.570 -0.477 0.000 2.315 244 I HA -0.262 3.908 4.170 0.000 0.000 0.248 244 I C 2.409 178.384 176.117 -0.237 0.000 1.117 244 I CA 1.363 62.412 61.300 -0.418 0.000 1.404 244 I CB -0.384 37.277 38.000 -0.564 0.000 1.071 244 I HN 0.141 nan 8.210 nan 0.000 0.419 245 K N 0.950 121.243 120.400 -0.179 0.000 2.057 245 K HA -0.162 4.158 4.320 0.000 0.000 0.207 245 K C 2.244 178.816 176.600 -0.047 0.000 1.049 245 K CA 1.850 58.083 56.287 -0.090 0.000 0.931 245 K CB -0.293 32.173 32.500 -0.057 0.000 0.714 245 K HN 0.380 nan 8.250 nan 0.000 0.440 246 S N 0.656 116.331 115.700 -0.041 0.000 2.465 246 S HA -0.133 4.337 4.470 0.000 0.000 0.241 246 S C 1.853 176.467 174.600 0.023 0.000 1.000 246 S CA 1.114 59.316 58.200 0.002 0.000 0.964 246 S CB -0.175 63.035 63.200 0.017 0.000 0.763 246 S HN 0.295 nan 8.310 nan 0.000 0.512 247 A N 0.977 123.802 122.820 0.008 0.000 2.348 247 A HA 0.551 4.871 4.320 0.000 0.000 0.224 247 A C 0.929 178.590 177.584 0.128 0.000 1.227 247 A CA -0.315 51.736 52.037 0.023 0.000 0.885 247 A CB -0.361 18.605 19.000 -0.057 0.000 0.933 247 A HN 0.774 nan 8.150 nan 0.000 0.506 248 M N 0.000 119.631 119.600 0.052 0.000 2.572 248 M HA 0.000 4.480 4.480 0.000 0.000 0.227 248 M CA 0.000 55.330 55.300 0.049 0.000 0.988 248 M CB 0.000 32.603 32.600 0.006 0.000 1.302 248 M HN 0.000 nan 8.290 nan 0.000 0.411