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 3n74_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSLEGKVALI TGAGSGFGEG MAKRFAKGGA KVVIVDRDKA GAERVAGEIG DATA SEQUENCE DAALAVAADI SKEADVDAAV EAALSKFGKV DILVNNAGIG HKPQNAELVE DATA SEQUENCE PEEFDRIVGV NVRGVYLMTS KLIPHFKENG AKGQECVILN VASTGAGRPR DATA SEQUENCE PNLAWYNATK GWVVSVTKAL AIELAPAKIR VVALNPVXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXIPMGRLLK PDDLAEAAAF LCSPQASMIT GVALDVDGGR DATA SEQUENCE SI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.274 176.300 -0.044 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 S N 0.683 116.352 115.700 -0.052 0.000 2.402 2 S HA 0.050 4.546 4.470 0.042 0.000 0.233 2 S C 1.365 175.902 174.600 -0.105 0.000 1.030 2 S CA 1.989 60.145 58.200 -0.073 0.000 1.003 2 S CB -0.297 62.858 63.200 -0.075 0.000 0.813 2 S HN 0.761 nan 8.310 nan 0.000 0.477 3 L N 1.028 122.181 121.223 -0.118 0.000 2.910 3 L HA 0.346 4.711 4.340 0.042 0.000 0.252 3 L C 0.592 177.401 176.870 -0.101 0.000 1.195 3 L CA -0.313 54.440 54.840 -0.145 0.000 1.003 3 L CB -0.509 41.417 42.059 -0.221 0.000 1.328 3 L HN 0.195 nan 8.230 nan 0.000 0.540 4 E N 0.675 120.831 120.200 -0.074 0.000 2.465 4 E HA 0.349 4.724 4.350 0.042 0.000 0.260 4 E C 1.384 177.951 176.600 -0.055 0.000 0.980 4 E CA 0.542 56.910 56.400 -0.055 0.000 0.927 4 E CB 0.071 29.747 29.700 -0.040 0.000 0.934 4 E HN 0.539 nan 8.360 nan 0.000 0.459 5 G N 2.027 110.796 108.800 -0.052 0.000 2.320 5 G HA2 -0.244 3.741 3.960 0.042 0.000 0.242 5 G HA3 -0.244 3.741 3.960 0.042 0.000 0.242 5 G C 0.660 175.526 174.900 -0.057 0.000 1.033 5 G CA 0.429 45.503 45.100 -0.044 0.000 0.620 5 G HN 0.702 nan 8.290 nan 0.000 0.517 6 K N 0.554 120.910 120.400 -0.074 0.000 2.258 6 K HA 0.583 4.929 4.320 0.042 0.000 0.264 6 K C 0.092 176.637 176.600 -0.090 0.000 1.007 6 K CA -0.280 55.963 56.287 -0.073 0.000 0.941 6 K CB 1.933 34.377 32.500 -0.093 0.000 0.966 6 K HN 0.269 nan 8.250 nan 0.000 0.480 7 V N 1.427 121.309 119.914 -0.052 0.000 2.378 7 V HA 0.429 4.574 4.120 0.042 0.000 0.288 7 V C -0.275 175.841 176.094 0.037 0.000 1.016 7 V CA -1.029 61.223 62.300 -0.080 0.000 0.840 7 V CB 1.398 33.197 31.823 -0.039 0.000 0.994 7 V HN 0.831 nan 8.190 nan 0.000 0.431 8 A N 5.408 128.265 122.820 0.061 0.000 2.318 8 A HA 0.854 5.199 4.320 0.042 0.000 0.324 8 A C -0.877 176.789 177.584 0.136 0.000 1.170 8 A CA -0.527 51.609 52.037 0.165 0.000 0.810 8 A CB 1.150 20.355 19.000 0.341 0.000 1.198 8 A HN 0.897 nan 8.150 nan 0.000 0.484 9 L N 3.714 125.029 121.223 0.153 0.000 2.272 9 L HA 0.701 5.066 4.340 0.042 0.000 0.289 9 L C -1.220 175.699 176.870 0.082 0.000 1.032 9 L CA -0.510 54.401 54.840 0.119 0.000 0.810 9 L CB 0.640 42.773 42.059 0.123 0.000 1.205 9 L HN 0.636 nan 8.230 nan 0.000 0.422 10 I N 4.187 124.780 120.570 0.037 0.000 2.466 10 I HA 0.324 4.519 4.170 0.042 0.000 0.289 10 I C 0.146 176.268 176.117 0.008 0.000 1.026 10 I CA -0.543 60.753 61.300 -0.006 0.000 1.078 10 I CB 2.217 40.161 38.000 -0.094 0.000 1.249 10 I HN 0.572 nan 8.210 nan 0.000 0.429 11 T N 1.078 115.643 114.554 0.018 0.000 2.918 11 T HA 0.528 4.904 4.350 0.042 0.000 0.283 11 T C 1.053 175.766 174.700 0.022 0.000 1.001 11 T CA 0.118 62.232 62.100 0.023 0.000 1.041 11 T CB 1.625 70.512 68.868 0.033 0.000 1.028 11 T HN 1.067 nan 8.240 nan 0.000 0.511 12 G N 0.532 109.345 108.800 0.021 0.000 2.225 12 G HA2 -0.121 3.864 3.960 0.042 0.000 0.267 12 G HA3 -0.121 3.864 3.960 0.042 0.000 0.267 12 G C 0.776 175.685 174.900 0.015 0.000 1.024 12 G CA 0.136 45.250 45.100 0.023 0.000 0.784 12 G HN 1.546 nan 8.290 nan 0.000 0.507 13 A N -0.312 122.511 122.820 0.005 0.000 2.251 13 A HA 0.559 4.905 4.320 0.042 0.000 0.209 13 A C 2.298 179.879 177.584 -0.004 0.000 1.187 13 A CA 1.603 53.636 52.037 -0.006 0.000 0.823 13 A CB -0.118 18.872 19.000 -0.017 0.000 0.846 13 A HN 1.426 nan 8.150 nan 0.000 0.486 14 G N -0.326 108.473 108.800 -0.001 0.000 2.848 14 G HA2 0.302 4.287 3.960 0.042 0.000 0.208 14 G HA3 0.302 4.287 3.960 0.042 0.000 0.208 14 G C 0.516 175.409 174.900 -0.011 0.000 1.152 14 G CA 0.991 46.089 45.100 -0.004 0.000 0.789 14 G HN 1.085 nan 8.290 nan 0.000 0.531 15 S N -3.261 112.430 115.700 -0.016 0.000 2.643 15 S HA 0.616 5.111 4.470 0.042 0.000 0.266 15 S C 0.688 175.261 174.600 -0.046 0.000 1.130 15 S CA 0.311 58.491 58.200 -0.032 0.000 0.817 15 S CB 0.987 64.162 63.200 -0.042 0.000 1.107 15 S HN 1.647 nan 8.310 nan 0.000 0.471 16 G N 1.175 109.921 108.800 -0.088 0.000 2.684 16 G HA2 -0.323 3.662 3.960 0.042 0.000 0.332 16 G HA3 -0.323 3.662 3.960 0.042 0.000 0.332 16 G C 0.499 175.354 174.900 -0.076 0.000 1.306 16 G CA 1.125 46.118 45.100 -0.179 0.000 1.002 16 G HN 1.094 nan 8.290 nan 0.000 0.545 17 F N 2.073 122.018 119.950 -0.008 0.000 2.234 17 F HA 0.125 4.677 4.527 0.042 0.000 0.299 17 F C 2.964 178.740 175.800 -0.039 0.000 1.087 17 F CA 1.562 59.554 58.000 -0.013 0.000 1.340 17 F CB -1.102 37.898 39.000 0.000 0.000 1.031 17 F HN 0.501 nan 8.300 nan 0.000 0.500 18 G N -0.659 108.222 108.800 0.135 0.000 2.408 18 G HA2 -0.251 3.735 3.960 0.042 0.000 0.217 18 G HA3 -0.251 3.735 3.960 0.042 0.000 0.217 18 G C 1.604 176.494 174.900 -0.017 0.000 1.150 18 G CA 0.792 45.912 45.100 0.032 0.000 0.776 18 G HN 0.419 nan 8.290 nan 0.000 0.542 19 E N 0.344 120.546 120.200 0.004 0.000 2.072 19 E HA -0.014 4.361 4.350 0.042 0.000 0.191 19 E C 2.634 179.235 176.600 0.002 0.000 0.985 19 E CA 1.026 57.423 56.400 -0.005 0.000 0.801 19 E CB -0.558 29.141 29.700 -0.002 0.000 0.750 19 E HN 0.285 nan 8.360 nan 0.000 0.452 20 G N 1.082 109.902 108.800 0.034 0.000 2.446 20 G HA2 -0.288 3.698 3.960 0.042 0.000 0.217 20 G HA3 -0.288 3.698 3.960 0.042 0.000 0.217 20 G C 1.604 176.516 174.900 0.020 0.000 1.168 20 G CA 1.096 46.229 45.100 0.055 0.000 0.771 20 G HN 0.208 nan 8.290 nan 0.000 0.551 21 M N 0.665 120.238 119.600 -0.046 0.000 2.086 21 M HA -0.013 4.493 4.480 0.042 0.000 0.261 21 M C 3.075 179.156 176.300 -0.366 0.000 1.067 21 M CA 1.455 56.616 55.300 -0.232 0.000 1.116 21 M CB -0.232 32.133 32.600 -0.392 0.000 1.348 21 M HN 0.327 nan 8.290 nan 0.000 0.407 22 A N 0.475 123.138 122.820 -0.262 0.000 1.902 22 A HA -0.186 4.159 4.320 0.042 0.000 0.217 22 A C 2.083 179.661 177.584 -0.010 0.000 1.181 22 A CA 1.773 53.713 52.037 -0.161 0.000 0.623 22 A CB -0.543 18.405 19.000 -0.086 0.000 0.818 22 A HN 0.431 nan 8.150 nan 0.000 0.443 23 K N -1.038 119.369 120.400 0.010 0.000 2.097 23 K HA -0.161 4.184 4.320 0.042 0.000 0.206 23 K C 2.322 178.977 176.600 0.092 0.000 1.049 23 K CA 1.530 57.846 56.287 0.049 0.000 0.933 23 K CB -0.123 32.401 32.500 0.040 0.000 0.717 23 K HN 0.328 nan 8.250 nan 0.000 0.442 24 R N 0.583 121.159 120.500 0.126 0.000 2.090 24 R HA -0.064 4.301 4.340 0.042 0.000 0.228 24 R C 1.812 178.290 176.300 0.296 0.000 1.110 24 R CA 1.332 57.548 56.100 0.195 0.000 0.973 24 R CB -0.466 29.963 30.300 0.215 0.000 0.869 24 R HN 0.031 nan 8.270 nan 0.000 0.440 25 F N 0.429 120.384 119.950 0.009 0.000 2.113 25 F HA 0.078 4.629 4.527 0.040 0.000 0.297 25 F C 2.361 178.151 175.800 -0.017 0.000 1.103 25 F CA 0.988 58.985 58.000 -0.006 0.000 1.248 25 F CB -1.248 37.747 39.000 -0.009 0.000 0.999 25 F HN 0.184 nan 8.300 nan 0.000 0.475 26 A N 0.092 123.025 122.820 0.189 0.000 1.883 26 A HA -0.227 4.118 4.320 0.042 0.000 0.217 26 A C 2.258 179.877 177.584 0.058 0.000 1.186 26 A CA 1.747 53.836 52.037 0.086 0.000 0.624 26 A CB -0.736 18.304 19.000 0.066 0.000 0.822 26 A HN 0.338 nan 8.150 nan 0.000 0.444 27 K N -0.881 119.560 120.400 0.069 0.000 2.211 27 K HA -0.123 4.222 4.320 0.042 0.000 0.204 27 K C 1.674 178.291 176.600 0.029 0.000 1.047 27 K CA 0.988 57.303 56.287 0.047 0.000 0.935 27 K CB -0.345 32.187 32.500 0.053 0.000 0.728 27 K HN 0.491 nan 8.250 nan 0.000 0.452 28 G N -0.234 108.581 108.800 0.025 0.000 2.985 28 G HA2 0.146 4.131 3.960 0.042 0.000 0.209 28 G HA3 0.146 4.131 3.960 0.042 0.000 0.209 28 G C 0.797 175.677 174.900 -0.033 0.000 1.165 28 G CA 0.366 45.455 45.100 -0.017 0.000 0.776 28 G HN 0.384 nan 8.290 nan 0.000 0.541 29 G N -1.544 107.246 108.800 -0.017 0.000 2.159 29 G HA2 0.138 4.123 3.960 0.042 0.000 0.227 29 G HA3 0.138 4.123 3.960 0.042 0.000 0.227 29 G C 0.448 175.320 174.900 -0.046 0.000 0.986 29 G CA 0.126 45.210 45.100 -0.027 0.000 0.651 29 G HN 1.269 nan 8.290 nan 0.000 0.523 30 A N 0.280 123.076 122.820 -0.040 0.000 2.316 30 A HA 0.689 5.035 4.320 0.042 0.000 0.284 30 A C 0.530 178.053 177.584 -0.102 0.000 1.115 30 A CA -0.308 51.691 52.037 -0.063 0.000 0.812 30 A CB 0.620 19.610 19.000 -0.017 0.000 1.064 30 A HN 0.183 nan 8.150 nan 0.000 0.489 31 K N 1.054 121.307 120.400 -0.245 0.000 2.298 31 K HA 0.404 4.750 4.320 0.042 0.000 0.280 31 K C -0.282 176.114 176.600 -0.341 0.000 1.032 31 K CA -0.157 55.831 56.287 -0.499 0.000 0.958 31 K CB 1.068 32.824 32.500 -1.240 0.000 0.978 31 K HN 0.668 nan 8.250 nan 0.000 0.472 32 V N -0.605 119.205 119.914 -0.173 0.000 2.540 32 V HA 0.469 4.614 4.120 0.042 0.000 0.302 32 V C -0.193 175.984 176.094 0.138 0.000 1.035 32 V CA -1.128 61.176 62.300 0.007 0.000 0.873 32 V CB 1.800 33.648 31.823 0.042 0.000 0.992 32 V HN 0.313 nan 8.190 nan 0.000 0.428 33 V N 6.052 126.060 119.914 0.157 0.000 2.350 33 V HA 0.420 4.566 4.120 0.042 0.000 0.276 33 V C 0.045 176.197 176.094 0.096 0.000 1.028 33 V CA -0.390 62.023 62.300 0.188 0.000 0.860 33 V CB 1.236 33.180 31.823 0.202 0.000 0.990 33 V HN 0.742 nan 8.190 nan 0.000 0.453 34 I N 6.325 126.942 120.570 0.079 0.000 2.269 34 I HA 0.270 4.465 4.170 0.042 0.000 0.293 34 I C 0.020 176.156 176.117 0.032 0.000 1.106 34 I CA -0.118 61.207 61.300 0.041 0.000 1.248 34 I CB 0.921 38.943 38.000 0.037 0.000 1.444 34 I HN 0.242 nan 8.210 nan 0.000 0.497 35 V N 6.224 126.153 119.914 0.025 0.000 2.370 35 V HA 0.476 4.621 4.120 0.042 0.000 0.279 35 V C 0.015 176.117 176.094 0.013 0.000 1.029 35 V CA -0.313 61.999 62.300 0.019 0.000 0.870 35 V CB 2.028 33.864 31.823 0.021 0.000 0.984 35 V HN 0.652 nan 8.190 nan 0.000 0.451 36 D N 3.340 123.746 120.400 0.009 0.000 2.655 36 D HA 0.449 5.114 4.640 0.042 0.000 0.229 36 D C 0.834 177.136 176.300 0.004 0.000 1.229 36 D CA -0.257 53.747 54.000 0.007 0.000 0.807 36 D CB 2.404 43.206 40.800 0.005 0.000 1.514 36 D HN 0.316 nan 8.370 nan 0.000 0.444 37 R N 1.374 121.876 120.500 0.003 0.000 2.120 37 R HA -0.105 4.261 4.340 0.042 0.000 0.234 37 R C 0.730 177.029 176.300 -0.001 0.000 1.123 37 R CA 1.599 57.700 56.100 0.001 0.000 0.975 37 R CB -0.726 29.574 30.300 0.001 0.000 0.866 37 R HN 0.462 nan 8.270 nan 0.000 0.446 38 D N 0.170 120.569 120.400 -0.002 0.000 2.374 38 D HA 0.061 4.726 4.640 0.042 0.000 0.240 38 D C 0.909 177.208 176.300 -0.002 0.000 1.229 38 D CA -0.116 53.882 54.000 -0.003 0.000 0.895 38 D CB 1.015 41.812 40.800 -0.006 0.000 1.046 38 D HN 0.416 nan 8.370 nan 0.000 0.498 39 K N 3.233 123.632 120.400 -0.002 0.000 2.057 39 K HA -0.168 4.178 4.320 0.042 0.000 0.207 39 K C 1.629 178.228 176.600 -0.001 0.000 1.049 39 K CA 1.136 57.422 56.287 -0.002 0.000 0.931 39 K CB 0.023 32.522 32.500 -0.003 0.000 0.714 39 K HN 0.406 nan 8.250 nan 0.000 0.440 40 A N 0.995 123.813 122.820 -0.002 0.000 1.902 40 A HA -0.086 4.259 4.320 0.042 0.000 0.217 40 A C 2.359 179.942 177.584 -0.002 0.000 1.181 40 A CA 1.945 53.981 52.037 -0.002 0.000 0.623 40 A CB -1.268 17.730 19.000 -0.003 0.000 0.818 40 A HN 0.566 nan 8.150 nan 0.000 0.443 41 G N -0.380 108.419 108.800 -0.003 0.000 2.480 41 G HA2 -0.057 3.929 3.960 0.042 0.000 0.216 41 G HA3 -0.057 3.929 3.960 0.042 0.000 0.216 41 G C 1.821 176.721 174.900 0.001 0.000 1.200 41 G CA 1.780 46.878 45.100 -0.003 0.000 0.782 41 G HN 0.852 nan 8.290 nan 0.000 0.554 42 A N 0.721 123.543 122.820 0.003 0.000 1.883 42 A HA -0.098 4.247 4.320 0.042 0.000 0.217 42 A C 2.197 179.787 177.584 0.011 0.000 1.186 42 A CA 2.126 54.168 52.037 0.008 0.000 0.624 42 A CB -0.519 18.486 19.000 0.009 0.000 0.822 42 A HN 0.486 nan 8.150 nan 0.000 0.444 43 E N -1.082 119.123 120.200 0.008 0.000 2.077 43 E HA -0.201 4.174 4.350 0.042 0.000 0.193 43 E C 2.353 178.959 176.600 0.010 0.000 0.989 43 E CA 1.078 57.483 56.400 0.009 0.000 0.800 43 E CB -0.178 29.525 29.700 0.005 0.000 0.746 43 E HN 0.612 nan 8.360 nan 0.000 0.452 44 R N 0.896 121.400 120.500 0.007 0.000 2.070 44 R HA -0.150 4.216 4.340 0.042 0.000 0.233 44 R C 2.268 178.575 176.300 0.011 0.000 1.137 44 R CA 1.465 57.569 56.100 0.007 0.000 0.945 44 R CB -0.256 30.046 30.300 0.003 0.000 0.845 44 R HN 0.024 nan 8.270 nan 0.000 0.430 45 V N 1.426 121.347 119.914 0.010 0.000 2.287 45 V HA -0.256 3.890 4.120 0.042 0.000 0.248 45 V C 2.614 178.722 176.094 0.023 0.000 1.053 45 V CA 1.975 64.283 62.300 0.014 0.000 1.027 45 V CB -1.009 30.819 31.823 0.010 0.000 0.646 45 V HN 0.579 nan 8.190 nan 0.000 0.447 46 A N 0.664 123.501 122.820 0.027 0.000 1.917 46 A HA -0.195 4.150 4.320 0.042 0.000 0.219 46 A C 2.425 180.030 177.584 0.036 0.000 1.182 46 A CA 2.326 54.387 52.037 0.039 0.000 0.633 46 A CB -1.358 17.666 19.000 0.041 0.000 0.819 46 A HN 0.562 nan 8.150 nan 0.000 0.448 47 G N -0.769 108.046 108.800 0.026 0.000 2.421 47 G HA2 -0.205 3.780 3.960 0.042 0.000 0.216 47 G HA3 -0.205 3.780 3.960 0.042 0.000 0.216 47 G C 1.432 176.346 174.900 0.024 0.000 1.171 47 G CA 0.981 46.094 45.100 0.023 0.000 0.775 47 G HN 0.663 nan 8.290 nan 0.000 0.543 48 E N -0.184 120.029 120.200 0.022 0.000 2.150 48 E HA -0.005 4.370 4.350 0.042 0.000 0.193 48 E C 2.438 179.054 176.600 0.026 0.000 0.985 48 E CA 0.380 56.793 56.400 0.021 0.000 0.814 48 E CB -0.059 29.652 29.700 0.017 0.000 0.752 48 E HN 0.492 nan 8.360 nan 0.000 0.466 49 I N -0.230 120.359 120.570 0.032 0.000 2.277 49 I HA -0.033 4.162 4.170 0.042 0.000 0.243 49 I C 1.454 177.596 176.117 0.041 0.000 1.094 49 I CA 0.889 62.212 61.300 0.038 0.000 1.393 49 I CB -0.124 37.903 38.000 0.044 0.000 1.078 49 I HN 0.235 nan 8.210 nan 0.000 0.417 50 G N 0.660 109.487 108.800 0.045 0.000 2.418 50 G HA2 -0.297 3.689 3.960 0.042 0.000 0.206 50 G HA3 -0.297 3.689 3.960 0.042 0.000 0.206 50 G C 0.217 175.154 174.900 0.062 0.000 1.202 50 G CA 0.162 45.289 45.100 0.045 0.000 1.061 50 G HN 0.215 nan 8.290 nan 0.000 0.563 51 D N 0.469 120.905 120.400 0.061 0.000 2.221 51 D HA 0.145 4.810 4.640 0.042 0.000 0.204 51 D C 2.531 178.908 176.300 0.128 0.000 0.982 51 D CA 2.504 56.552 54.000 0.081 0.000 0.857 51 D CB -0.401 40.439 40.800 0.066 0.000 0.934 51 D HN 1.023 nan 8.370 nan 0.000 0.475 52 A N -0.725 122.158 122.820 0.105 0.000 2.239 52 A HA 0.443 4.788 4.320 0.042 0.000 0.209 52 A C 0.967 178.645 177.584 0.157 0.000 1.171 52 A CA 0.764 52.860 52.037 0.098 0.000 0.768 52 A CB -0.188 18.829 19.000 0.028 0.000 0.790 52 A HN 0.274 nan 8.150 nan 0.000 0.478 53 A N -0.551 122.388 122.820 0.198 0.000 2.350 53 A HA 0.677 5.023 4.320 0.042 0.000 0.324 53 A C -0.987 176.735 177.584 0.230 0.000 1.118 53 A CA -0.503 51.657 52.037 0.205 0.000 0.783 53 A CB 0.950 20.016 19.000 0.109 0.000 1.236 53 A HN 0.630 nan 8.150 nan 0.000 0.457 54 L N 2.173 123.543 121.223 0.246 0.000 2.333 54 L HA 0.781 5.146 4.340 0.042 0.000 0.280 54 L C 0.190 177.107 176.870 0.078 0.000 1.004 54 L CA -0.142 54.766 54.840 0.113 0.000 0.820 54 L CB 1.494 43.575 42.059 0.037 0.000 1.247 54 L HN 0.875 nan 8.230 nan 0.000 0.416 55 A N 4.796 127.639 122.820 0.037 0.000 2.331 55 A HA 0.744 5.089 4.320 0.042 0.000 0.283 55 A C -1.013 176.579 177.584 0.013 0.000 1.142 55 A CA -0.404 51.649 52.037 0.027 0.000 0.812 55 A CB 0.805 19.816 19.000 0.018 0.000 1.074 55 A HN 0.594 nan 8.150 nan 0.000 0.497 56 V N 2.043 121.965 119.914 0.014 0.000 2.532 56 V HA 0.533 4.679 4.120 0.042 0.000 0.294 56 V C 0.284 176.380 176.094 0.004 0.000 1.036 56 V CA -0.400 61.903 62.300 0.005 0.000 0.876 56 V CB 1.276 33.104 31.823 0.008 0.000 1.012 56 V HN 1.232 nan 8.190 nan 0.000 0.432 57 A N 3.898 126.718 122.820 -0.001 0.000 2.362 57 A HA 0.939 5.285 4.320 0.042 0.000 0.276 57 A C 0.267 177.848 177.584 -0.003 0.000 1.153 57 A CA 0.382 52.418 52.037 -0.002 0.000 0.813 57 A CB 0.739 19.737 19.000 -0.003 0.000 1.081 57 A HN 1.770 nan 8.150 nan 0.000 0.507 58 A N 2.217 125.036 122.820 -0.002 0.000 2.594 58 A HA 0.581 4.926 4.320 0.042 0.000 0.296 58 A C -1.550 176.033 177.584 -0.002 0.000 1.061 58 A CA -0.529 51.506 52.037 -0.004 0.000 0.689 58 A CB 1.272 20.270 19.000 -0.004 0.000 1.280 58 A HN 0.731 nan 8.150 nan 0.000 0.406 59 D N 2.170 122.568 120.400 -0.004 0.000 2.473 59 D HA 0.345 5.010 4.640 0.042 0.000 0.226 59 D C 1.129 177.427 176.300 -0.004 0.000 1.089 59 D CA -0.395 53.603 54.000 -0.003 0.000 0.883 59 D CB 0.245 41.043 40.800 -0.004 0.000 1.029 59 D HN 0.531 nan 8.370 nan 0.000 0.517 60 I N 0.976 121.545 120.570 -0.002 0.000 3.241 60 I HA -0.072 4.123 4.170 0.042 0.000 0.280 60 I C 1.480 177.596 176.117 -0.002 0.000 1.320 60 I CA 0.552 61.850 61.300 -0.003 0.000 1.413 60 I CB -0.322 37.679 38.000 0.002 0.000 1.060 60 I HN 0.201 nan 8.210 nan 0.000 0.500 61 S N 0.528 116.226 115.700 -0.004 0.000 2.555 61 S HA 0.120 4.616 4.470 0.042 0.000 0.230 61 S C 0.978 175.581 174.600 0.005 0.000 0.978 61 S CA 0.486 58.683 58.200 -0.004 0.000 0.934 61 S CB -0.746 62.444 63.200 -0.017 0.000 0.766 61 S HN 0.631 nan 8.310 nan 0.000 0.533 62 K N 1.187 121.588 120.400 0.002 0.000 2.274 62 K HA 0.500 4.845 4.320 0.042 0.000 0.262 62 K C 0.421 177.022 176.600 0.000 0.000 0.961 62 K CA -0.380 55.909 56.287 0.003 0.000 0.833 62 K CB 0.654 33.153 32.500 -0.001 0.000 1.102 62 K HN 0.348 nan 8.250 nan 0.000 0.436 63 E N 1.609 121.813 120.200 0.007 0.000 2.058 63 E HA -0.227 4.148 4.350 0.042 0.000 0.194 63 E C 2.118 178.709 176.600 -0.014 0.000 0.997 63 E CA 1.892 58.291 56.400 -0.002 0.000 0.801 63 E CB -0.020 29.687 29.700 0.011 0.000 0.746 63 E HN 0.817 nan 8.360 nan 0.000 0.450 64 A N 1.104 123.919 122.820 -0.009 0.000 1.908 64 A HA -0.254 4.092 4.320 0.042 0.000 0.218 64 A C 1.764 179.337 177.584 -0.017 0.000 1.181 64 A CA 2.169 54.199 52.037 -0.013 0.000 0.627 64 A CB -0.660 18.335 19.000 -0.009 0.000 0.818 64 A HN 0.294 nan 8.150 nan 0.000 0.445 65 D N -0.680 119.712 120.400 -0.014 0.000 2.144 65 D HA -0.068 4.597 4.640 0.042 0.000 0.200 65 D C 1.949 178.236 176.300 -0.021 0.000 0.978 65 D CA 1.178 55.169 54.000 -0.015 0.000 0.833 65 D CB -0.268 40.525 40.800 -0.011 0.000 0.961 65 D HN 0.214 nan 8.370 nan 0.000 0.470 66 V N 1.200 121.099 119.914 -0.026 0.000 2.270 66 V HA -0.219 3.926 4.120 0.042 0.000 0.245 66 V C 1.795 177.861 176.094 -0.046 0.000 1.043 66 V CA 1.743 64.021 62.300 -0.037 0.000 1.014 66 V CB -0.440 31.353 31.823 -0.050 0.000 0.645 66 V HN 0.127 nan 8.190 nan 0.000 0.447 67 D N 0.604 120.977 120.400 -0.045 0.000 2.126 67 D HA -0.222 4.443 4.640 0.042 0.000 0.190 67 D C 2.212 178.487 176.300 -0.042 0.000 1.001 67 D CA 1.958 55.930 54.000 -0.046 0.000 0.841 67 D CB -0.488 40.290 40.800 -0.037 0.000 0.949 67 D HN 0.449 nan 8.370 nan 0.000 0.446 68 A N 1.105 123.905 122.820 -0.033 0.000 1.883 68 A HA -0.103 4.242 4.320 0.042 0.000 0.217 68 A C 2.369 179.933 177.584 -0.033 0.000 1.186 68 A CA 2.716 54.734 52.037 -0.031 0.000 0.624 68 A CB -0.885 18.100 19.000 -0.025 0.000 0.822 68 A HN 0.262 nan 8.150 nan 0.000 0.444 69 A N -0.653 122.149 122.820 -0.029 0.000 1.883 69 A HA -0.051 4.295 4.320 0.042 0.000 0.217 69 A C 2.267 179.832 177.584 -0.032 0.000 1.186 69 A CA 2.022 54.044 52.037 -0.024 0.000 0.624 69 A CB -1.011 17.980 19.000 -0.015 0.000 0.822 69 A HN 0.434 nan 8.150 nan 0.000 0.444 70 V N 0.173 120.058 119.914 -0.049 0.000 2.307 70 V HA -0.260 3.885 4.120 0.042 0.000 0.245 70 V C 2.590 178.637 176.094 -0.077 0.000 1.045 70 V CA 2.424 64.681 62.300 -0.071 0.000 1.024 70 V CB -0.831 30.934 31.823 -0.098 0.000 0.651 70 V HN 0.858 nan 8.190 nan 0.000 0.449 71 E N 1.328 121.488 120.200 -0.068 0.000 2.070 71 E HA -0.251 4.124 4.350 0.042 0.000 0.197 71 E C 2.067 178.628 176.600 -0.064 0.000 1.004 71 E CA 2.066 58.428 56.400 -0.065 0.000 0.805 71 E CB -0.508 29.161 29.700 -0.051 0.000 0.744 71 E HN 0.488 nan 8.360 nan 0.000 0.451 72 A N 0.905 123.691 122.820 -0.057 0.000 1.940 72 A HA -0.073 4.272 4.320 0.042 0.000 0.219 72 A C 2.479 180.014 177.584 -0.081 0.000 1.176 72 A CA 2.140 54.137 52.037 -0.067 0.000 0.631 72 A CB -1.067 17.901 19.000 -0.054 0.000 0.814 72 A HN 0.484 nan 8.150 nan 0.000 0.446 73 A N -0.284 122.511 122.820 -0.042 0.000 1.873 73 A HA 0.004 4.349 4.320 0.042 0.000 0.215 73 A C 2.171 179.752 177.584 -0.005 0.000 1.186 73 A CA 1.410 53.456 52.037 0.015 0.000 0.616 73 A CB -0.610 18.433 19.000 0.071 0.000 0.823 73 A HN 0.458 nan 8.150 nan 0.000 0.442 74 L N -0.328 120.863 121.223 -0.055 0.000 2.046 74 L HA -0.174 4.191 4.340 0.042 0.000 0.208 74 L C 2.973 179.811 176.870 -0.054 0.000 1.077 74 L CA 1.619 56.415 54.840 -0.072 0.000 0.747 74 L CB -0.435 41.542 42.059 -0.136 0.000 0.896 74 L HN 0.560 nan 8.230 nan 0.000 0.432 75 S N 0.057 115.711 115.700 -0.078 0.000 2.383 75 S HA -0.222 4.273 4.470 0.042 0.000 0.227 75 S C 2.044 176.567 174.600 -0.129 0.000 1.026 75 S CA 1.691 59.841 58.200 -0.083 0.000 0.981 75 S CB -0.003 63.149 63.200 -0.080 0.000 0.818 75 S HN 0.273 nan 8.310 nan 0.000 0.472 76 K N 0.382 120.644 120.400 -0.230 0.000 2.076 76 K HA 0.162 4.508 4.320 0.042 0.000 0.204 76 K C 1.254 177.571 176.600 -0.471 0.000 1.051 76 K CA 1.614 57.627 56.287 -0.457 0.000 0.949 76 K CB -0.583 31.469 32.500 -0.748 0.000 0.726 76 K HN 0.547 nan 8.250 nan 0.000 0.443 77 F N -1.398 118.555 119.950 0.004 0.000 2.706 77 F HA 0.291 4.831 4.527 0.021 0.000 0.308 77 F C 1.441 177.255 175.800 0.023 0.000 1.095 77 F CA 0.006 58.016 58.000 0.018 0.000 1.244 77 F CB 1.214 40.231 39.000 0.028 0.000 1.063 77 F HN 0.293 nan 8.300 nan 0.000 0.582 78 G N 1.505 110.393 108.800 0.146 0.000 2.347 78 G HA2 -0.330 3.656 3.960 0.042 0.000 0.247 78 G HA3 -0.330 3.656 3.960 0.042 0.000 0.247 78 G C 0.235 175.215 174.900 0.134 0.000 1.037 78 G CA 0.687 45.854 45.100 0.112 0.000 0.622 78 G HN 0.491 nan 8.290 nan 0.000 0.521 79 K N -1.677 118.827 120.400 0.174 0.000 2.579 79 K HA 0.767 5.112 4.320 0.042 0.000 0.284 79 K C -1.343 175.401 176.600 0.240 0.000 0.990 79 K CA -1.013 55.419 56.287 0.242 0.000 0.880 79 K CB 2.056 34.762 32.500 0.343 0.000 1.488 79 K HN 0.456 nan 8.250 nan 0.000 0.425 80 V N 1.410 121.558 119.914 0.390 0.000 2.540 80 V HA 0.264 4.409 4.120 0.042 0.000 0.302 80 V C -0.557 175.868 176.094 0.551 0.000 1.035 80 V CA -0.477 62.059 62.300 0.393 0.000 0.873 80 V CB 1.662 33.674 31.823 0.316 0.000 0.992 80 V HN 0.967 nan 8.190 nan 0.000 0.428 81 D N 2.939 123.503 120.400 0.273 0.000 2.455 81 D HA 0.333 4.999 4.640 0.042 0.000 0.228 81 D C 0.075 176.269 176.300 -0.177 0.000 1.070 81 D CA 0.804 54.815 54.000 0.020 0.000 0.881 81 D CB 1.592 42.379 40.800 -0.021 0.000 1.087 81 D HN 0.365 nan 8.370 nan 0.000 0.498 82 I N 1.693 122.279 120.570 0.026 0.000 2.534 82 I HA 0.231 4.426 4.170 0.042 0.000 0.288 82 I C -1.389 174.861 176.117 0.221 0.000 1.077 82 I CA -0.922 60.396 61.300 0.030 0.000 1.051 82 I CB 2.970 41.018 38.000 0.080 0.000 1.234 82 I HN -0.206 nan 8.210 nan 0.000 0.425 83 L N 8.154 129.527 121.223 0.250 0.000 2.333 83 L HA 0.648 5.014 4.340 0.042 0.000 0.280 83 L C -1.128 175.851 176.870 0.181 0.000 1.004 83 L CA -0.393 54.615 54.840 0.280 0.000 0.820 83 L CB 1.779 44.079 42.059 0.402 0.000 1.247 83 L HN 0.327 nan 8.230 nan 0.000 0.416 84 V N 5.116 125.110 119.914 0.133 0.000 2.313 84 V HA 0.422 4.568 4.120 0.042 0.000 0.278 84 V C -0.160 175.977 176.094 0.071 0.000 1.017 84 V CA -0.721 61.630 62.300 0.085 0.000 0.823 84 V CB 0.980 32.807 31.823 0.007 0.000 1.010 84 V HN 0.717 nan 8.190 nan 0.000 0.443 85 N N 4.065 122.818 118.700 0.087 0.000 2.448 85 N HA 0.088 4.853 4.740 0.042 0.000 0.250 85 N C 0.691 176.247 175.510 0.077 0.000 1.136 85 N CA 0.206 53.308 53.050 0.087 0.000 0.953 85 N CB 0.779 39.334 38.487 0.114 0.000 1.251 85 N HN 0.796 nan 8.380 nan 0.000 0.502 86 N N 1.082 119.820 118.700 0.064 0.000 2.297 86 N HA 0.078 4.844 4.740 0.042 0.000 0.208 86 N C -0.058 175.501 175.510 0.082 0.000 1.176 86 N CA -0.279 52.814 53.050 0.071 0.000 0.882 86 N CB 0.425 38.945 38.487 0.055 0.000 1.134 86 N HN 0.380 nan 8.380 nan 0.000 0.489 87 A N -0.005 122.853 122.820 0.063 0.000 2.511 87 A HA 0.572 4.917 4.320 0.042 0.000 0.242 87 A C 0.482 178.108 177.584 0.069 0.000 1.069 87 A CA 0.580 52.651 52.037 0.057 0.000 0.763 87 A CB -0.245 18.777 19.000 0.038 0.000 1.001 87 A HN 0.378 nan 8.150 nan 0.000 0.498 88 G N 0.723 109.572 108.800 0.082 0.000 2.755 88 G HA2 0.574 4.559 3.960 0.042 0.000 0.297 88 G HA3 0.574 4.559 3.960 0.042 0.000 0.297 88 G C -0.856 174.116 174.900 0.121 0.000 1.441 88 G CA -0.159 45.010 45.100 0.114 0.000 0.964 88 G HN 1.457 nan 8.290 nan 0.000 0.540 89 I N -0.330 120.320 120.570 0.132 0.000 2.892 89 I HA 1.003 5.199 4.170 0.042 0.000 0.306 89 I C 0.349 176.569 176.117 0.171 0.000 1.078 89 I CA -1.161 60.200 61.300 0.101 0.000 1.032 89 I CB 2.411 40.441 38.000 0.051 0.000 1.229 89 I HN 0.735 nan 8.210 nan 0.000 0.435 90 G N 1.452 110.265 108.800 0.021 0.000 3.175 90 G HA2 0.701 4.686 3.960 0.042 0.000 0.255 90 G HA3 0.701 4.686 3.960 0.042 0.000 0.255 90 G C -1.535 173.371 174.900 0.010 0.000 1.352 90 G CA -0.736 44.316 45.100 -0.080 0.000 1.037 90 G HN 0.968 nan 8.290 nan 0.000 0.556 91 H N -1.706 117.380 119.070 0.028 0.000 2.731 91 H HA 0.638 5.219 4.556 0.042 0.000 0.368 91 H C -0.009 175.318 175.328 -0.002 0.000 1.168 91 H CA -1.087 54.990 56.048 0.049 0.000 1.181 91 H CB 1.210 31.057 29.762 0.141 0.000 1.743 91 H HN 0.624 nan 8.280 nan 0.000 0.547 92 K N 1.014 121.494 120.400 0.134 0.000 2.414 92 K HA 0.230 4.575 4.320 0.042 0.000 0.272 92 K C -2.559 174.131 176.600 0.149 0.000 0.993 92 K CA -1.534 54.792 56.287 0.065 0.000 0.964 92 K CB -0.114 32.418 32.500 0.054 0.000 0.925 92 K HN 0.336 nan 8.250 nan 0.000 0.487 93 P HA -0.102 nan 4.420 nan 0.000 0.261 93 P C -1.241 176.129 177.300 0.117 0.000 1.183 93 P CA 0.489 63.636 63.100 0.079 0.000 0.761 93 P CB 0.478 32.188 31.700 0.016 0.000 0.785 94 Q N 1.428 121.318 119.800 0.150 0.000 2.776 94 Q HA 0.330 4.696 4.340 0.042 0.000 0.289 94 Q C -1.194 174.858 176.000 0.087 0.000 0.912 94 Q CA -1.163 54.702 55.803 0.103 0.000 0.789 94 Q CB 0.428 29.230 28.738 0.105 0.000 1.498 94 Q HN 0.052 nan 8.270 nan 0.000 0.408 95 N N 0.363 119.098 118.700 0.058 0.000 2.359 95 N HA 0.046 4.811 4.740 0.042 0.000 0.261 95 N C 0.891 176.442 175.510 0.069 0.000 1.267 95 N CA 1.017 54.094 53.050 0.046 0.000 0.864 95 N CB 1.094 39.606 38.487 0.042 0.000 1.063 95 N HN 0.750 nan 8.380 nan 0.000 0.474 96 A N 3.350 126.194 122.820 0.039 0.000 1.927 96 A HA -0.231 4.115 4.320 0.042 0.000 0.220 96 A C 1.734 179.560 177.584 0.402 0.000 1.185 96 A CA 1.715 53.809 52.037 0.094 0.000 0.639 96 A CB -0.403 18.482 19.000 -0.191 0.000 0.820 96 A HN 0.802 nan 8.150 nan 0.000 0.451 97 E N 0.552 120.891 120.200 0.232 0.000 2.516 97 E HA -0.060 4.316 4.350 0.042 0.000 0.199 97 E C 1.432 178.093 176.600 0.103 0.000 1.069 97 E CA 0.699 57.205 56.400 0.178 0.000 0.876 97 E CB -0.435 29.328 29.700 0.106 0.000 0.843 97 E HN 0.680 nan 8.360 nan 0.000 0.530 98 L N 0.774 122.058 121.223 0.102 0.000 2.529 98 L HA 0.142 4.507 4.340 0.042 0.000 0.223 98 L C 0.676 177.572 176.870 0.043 0.000 1.113 98 L CA -0.145 54.729 54.840 0.057 0.000 0.861 98 L CB 0.396 42.485 42.059 0.051 0.000 1.012 98 L HN -0.122 nan 8.230 nan 0.000 0.461 99 V N 1.333 121.287 119.914 0.067 0.000 2.470 99 V HA 0.024 4.169 4.120 0.042 0.000 0.276 99 V C 0.484 176.549 176.094 -0.049 0.000 1.040 99 V CA -0.046 62.258 62.300 0.008 0.000 1.008 99 V CB 0.697 32.524 31.823 0.007 0.000 0.990 99 V HN 0.236 nan 8.190 nan 0.000 0.477 100 E N 6.140 126.321 120.200 -0.031 0.000 2.280 100 E HA 0.246 4.621 4.350 0.042 0.000 0.264 100 E C -1.610 174.959 176.600 -0.050 0.000 1.064 100 E CA -1.694 54.674 56.400 -0.054 0.000 0.900 100 E CB 1.067 30.752 29.700 -0.026 0.000 1.123 100 E HN 0.379 nan 8.360 nan 0.000 0.418 101 P HA -0.203 nan 4.420 nan 0.000 0.216 101 P C 0.589 177.906 177.300 0.029 0.000 1.153 101 P CA 1.369 64.435 63.100 -0.055 0.000 0.858 101 P CB 0.232 31.881 31.700 -0.084 0.000 0.789 102 E N -0.394 119.812 120.200 0.011 0.000 2.058 102 E HA -0.257 4.119 4.350 0.042 0.000 0.194 102 E C 2.118 178.738 176.600 0.033 0.000 0.997 102 E CA 1.222 57.633 56.400 0.019 0.000 0.801 102 E CB -0.334 29.371 29.700 0.008 0.000 0.746 102 E HN 0.425 nan 8.360 nan 0.000 0.450 103 E N 0.212 120.437 120.200 0.042 0.000 2.047 103 E HA -0.193 4.182 4.350 0.042 0.000 0.191 103 E C 1.929 178.571 176.600 0.070 0.000 0.987 103 E CA 0.689 57.123 56.400 0.056 0.000 0.799 103 E CB -0.169 29.571 29.700 0.067 0.000 0.752 103 E HN 0.175 nan 8.360 nan 0.000 0.449 104 F N 2.068 121.966 119.950 -0.087 0.000 2.091 104 F HA -0.259 4.294 4.527 0.043 0.000 0.299 104 F C 1.777 177.527 175.800 -0.083 0.000 1.103 104 F CA 2.116 60.040 58.000 -0.127 0.000 1.228 104 F CB -0.152 38.666 39.000 -0.303 0.000 0.984 104 F HN 0.059 nan 8.300 nan 0.000 0.477 105 D N -0.135 120.300 120.400 0.059 0.000 2.144 105 D HA -0.137 4.528 4.640 0.042 0.000 0.199 105 D C 2.444 178.686 176.300 -0.096 0.000 0.984 105 D CA 1.056 55.043 54.000 -0.021 0.000 0.834 105 D CB -0.342 40.480 40.800 0.036 0.000 0.955 105 D HN 0.342 nan 8.370 nan 0.000 0.465 106 R N 0.119 120.583 120.500 -0.060 0.000 2.066 106 R HA -0.017 4.348 4.340 0.042 0.000 0.232 106 R C 2.556 178.808 176.300 -0.080 0.000 1.131 106 R CA 0.648 56.718 56.100 -0.050 0.000 0.955 106 R CB -0.296 29.997 30.300 -0.013 0.000 0.851 106 R HN 0.238 nan 8.270 nan 0.000 0.432 107 I N 0.294 120.803 120.570 -0.101 0.000 2.163 107 I HA -0.277 3.919 4.170 0.042 0.000 0.243 107 I C 2.299 178.293 176.117 -0.205 0.000 1.085 107 I CA 1.215 62.454 61.300 -0.101 0.000 1.347 107 I CB -0.282 37.687 38.000 -0.051 0.000 1.044 107 I HN -0.013 nan 8.210 nan 0.000 0.408 108 V N 1.086 120.787 119.914 -0.356 0.000 2.407 108 V HA -0.218 3.927 4.120 0.042 0.000 0.248 108 V C 2.605 178.539 176.094 -0.266 0.000 1.055 108 V CA 2.112 64.183 62.300 -0.381 0.000 1.049 108 V CB -1.413 30.133 31.823 -0.460 0.000 0.662 108 V HN 0.592 nan 8.190 nan 0.000 0.455 109 G N -0.246 108.446 108.800 -0.180 0.000 2.469 109 G HA2 -0.215 3.770 3.960 0.042 0.000 0.219 109 G HA3 -0.215 3.770 3.960 0.042 0.000 0.219 109 G C 1.610 176.452 174.900 -0.097 0.000 1.150 109 G CA 1.484 46.515 45.100 -0.115 0.000 0.763 109 G HN 0.411 nan 8.290 nan 0.000 0.561 110 V N 1.124 120.985 119.914 -0.089 0.000 2.331 110 V HA -0.063 4.082 4.120 0.042 0.000 0.242 110 V C 2.455 178.501 176.094 -0.080 0.000 1.034 110 V CA 1.765 64.031 62.300 -0.057 0.000 1.027 110 V CB -0.476 31.333 31.823 -0.023 0.000 0.667 110 V HN 0.267 nan 8.190 nan 0.000 0.457 111 N N -0.243 118.385 118.700 -0.120 0.000 2.409 111 N HA -0.046 4.719 4.740 0.042 0.000 0.179 111 N C 1.319 176.660 175.510 -0.281 0.000 1.032 111 N CA 0.942 53.913 53.050 -0.132 0.000 0.898 111 N CB 0.156 38.566 38.487 -0.129 0.000 0.971 111 N HN 0.365 nan 8.380 nan 0.000 0.441 112 V N -0.335 119.294 119.914 -0.475 0.000 2.870 112 V HA 0.139 4.284 4.120 0.042 0.000 0.232 112 V C 2.155 177.900 176.094 -0.582 0.000 1.161 112 V CA 0.220 61.910 62.300 -1.018 0.000 1.204 112 V CB -0.147 30.977 31.823 -1.164 0.000 1.003 112 V HN 0.039 nan 8.190 nan 0.000 0.499 113 R N 0.728 121.050 120.500 -0.296 0.000 2.096 113 R HA -0.103 4.263 4.340 0.042 0.000 0.235 113 R C 2.182 178.529 176.300 0.077 0.000 1.127 113 R CA 1.721 57.800 56.100 -0.035 0.000 0.968 113 R CB -0.656 29.627 30.300 -0.030 0.000 0.861 113 R HN 0.541 nan 8.270 nan 0.000 0.440 114 G N 0.123 108.918 108.800 -0.008 0.000 2.418 114 G HA2 -0.215 3.771 3.960 0.042 0.000 0.217 114 G HA3 -0.215 3.771 3.960 0.042 0.000 0.217 114 G C 1.386 176.319 174.900 0.055 0.000 1.158 114 G CA 0.894 46.005 45.100 0.017 0.000 0.771 114 G HN 0.216 nan 8.290 nan 0.000 0.545 115 V N 0.204 120.174 119.914 0.093 0.000 2.295 115 V HA -0.206 3.940 4.120 0.042 0.000 0.246 115 V C 2.309 178.557 176.094 0.256 0.000 1.049 115 V CA 1.875 64.298 62.300 0.205 0.000 1.024 115 V CB -0.822 31.222 31.823 0.369 0.000 0.648 115 V HN 0.524 nan 8.190 nan 0.000 0.447 116 Y N 0.754 121.194 120.300 0.234 0.000 2.114 116 Y HA -0.272 4.304 4.550 0.045 0.000 0.282 116 Y C 2.153 178.118 175.900 0.108 0.000 1.165 116 Y CA 1.885 60.117 58.100 0.221 0.000 1.148 116 Y CB -0.497 38.084 38.460 0.202 0.000 0.972 116 Y HN 0.159 nan 8.280 nan 0.000 0.504 117 L N -0.937 120.109 121.223 -0.294 0.000 2.027 117 L HA -0.206 4.159 4.340 0.042 0.000 0.206 117 L C 2.549 179.274 176.870 -0.242 0.000 1.074 117 L CA 1.573 56.173 54.840 -0.400 0.000 0.745 117 L CB -0.541 41.438 42.059 -0.133 0.000 0.898 117 L HN 0.326 nan 8.230 nan 0.000 0.433 118 M N -0.423 119.113 119.600 -0.107 0.000 2.117 118 M HA -0.157 4.349 4.480 0.042 0.000 0.262 118 M C 2.229 178.480 176.300 -0.082 0.000 1.065 118 M CA 2.056 57.316 55.300 -0.067 0.000 1.114 118 M CB -0.573 32.026 32.600 -0.003 0.000 1.361 118 M HN 0.122 nan 8.290 nan 0.000 0.408 119 T N -0.381 114.144 114.554 -0.049 0.000 2.701 119 T HA -0.097 4.278 4.350 0.042 0.000 0.263 119 T C 1.897 176.540 174.700 -0.096 0.000 1.040 119 T CA 1.928 64.015 62.100 -0.021 0.000 1.147 119 T CB -0.678 68.231 68.868 0.068 0.000 0.865 119 T HN 0.632 nan 8.240 nan 0.000 0.426 120 S N 1.792 117.392 115.700 -0.167 0.000 2.399 120 S HA -0.097 4.398 4.470 0.042 0.000 0.231 120 S C 1.921 176.417 174.600 -0.173 0.000 1.022 120 S CA 0.718 58.814 58.200 -0.174 0.000 0.983 120 S CB -0.329 62.699 63.200 -0.286 0.000 0.803 120 S HN 0.206 nan 8.310 nan 0.000 0.480 121 K N 1.139 121.417 120.400 -0.202 0.000 2.283 121 K HA 0.236 4.582 4.320 0.042 0.000 0.202 121 K C 1.828 178.312 176.600 -0.193 0.000 1.048 121 K CA 0.621 56.806 56.287 -0.169 0.000 0.948 121 K CB -0.514 31.894 32.500 -0.154 0.000 0.742 121 K HN 0.458 nan 8.250 nan 0.000 0.458 122 L N -0.094 120.962 121.223 -0.278 0.000 2.556 122 L HA 0.154 4.519 4.340 0.042 0.000 0.226 122 L C 2.011 178.514 176.870 -0.612 0.000 1.089 122 L CA -0.047 54.483 54.840 -0.517 0.000 0.864 122 L CB -0.045 41.546 42.059 -0.780 0.000 1.067 122 L HN -0.021 nan 8.230 nan 0.000 0.477 123 I N 0.930 121.320 120.570 -0.301 0.000 2.151 123 I HA -0.259 3.937 4.170 0.042 0.000 0.243 123 I C -0.413 175.687 176.117 -0.029 0.000 1.080 123 I CA 1.781 63.030 61.300 -0.086 0.000 1.339 123 I CB -1.196 36.808 38.000 0.008 0.000 1.039 123 I HN 0.214 nan 8.210 nan 0.000 0.409 124 P HA -0.207 nan 4.420 nan 0.000 0.215 124 P C 1.474 178.791 177.300 0.028 0.000 1.153 124 P CA 1.614 64.716 63.100 0.002 0.000 0.853 124 P CB -0.102 31.597 31.700 -0.003 0.000 0.788 125 H N -1.231 117.789 119.070 -0.083 0.000 2.389 125 H HA -0.048 4.525 4.556 0.029 0.000 0.299 125 H C 1.757 177.157 175.328 0.119 0.000 1.081 125 H CA 1.499 57.531 56.048 -0.028 0.000 1.345 125 H CB -0.929 28.777 29.762 -0.093 0.000 1.393 125 H HN 0.098 nan 8.280 nan 0.000 0.520 126 F N 0.746 120.659 119.950 -0.061 0.000 2.146 126 F HA -0.142 4.406 4.527 0.034 0.000 0.298 126 F C 2.427 178.161 175.800 -0.110 0.000 1.096 126 F CA 0.694 58.636 58.000 -0.097 0.000 1.275 126 F CB -0.021 38.974 39.000 -0.008 0.000 1.008 126 F HN 0.164 nan 8.300 nan 0.000 0.480 127 K N 0.310 120.783 120.400 0.121 0.000 2.097 127 K HA -0.203 4.142 4.320 0.042 0.000 0.205 127 K C 1.844 178.444 176.600 -0.001 0.000 1.050 127 K CA 1.260 57.577 56.287 0.049 0.000 0.938 127 K CB -0.272 32.252 32.500 0.041 0.000 0.718 127 K HN 0.293 nan 8.250 nan 0.000 0.442 128 E N 0.905 121.087 120.200 -0.031 0.000 2.051 128 E HA -0.187 4.188 4.350 0.042 0.000 0.192 128 E C 1.725 178.274 176.600 -0.084 0.000 0.991 128 E CA 1.073 57.439 56.400 -0.056 0.000 0.799 128 E CB 0.118 29.777 29.700 -0.068 0.000 0.748 128 E HN 0.234 nan 8.360 nan 0.000 0.449 129 N N 0.066 118.678 118.700 -0.147 0.000 2.069 129 N HA -0.144 4.622 4.740 0.042 0.000 0.191 129 N C 1.787 177.258 175.510 -0.064 0.000 1.031 129 N CA 1.374 54.354 53.050 -0.117 0.000 0.852 129 N CB -0.923 37.484 38.487 -0.133 0.000 1.018 129 N HN 0.254 nan 8.380 nan 0.000 0.423 130 G N 0.197 108.968 108.800 -0.049 0.000 2.448 130 G HA2 -0.141 3.845 3.960 0.042 0.000 0.219 130 G HA3 -0.141 3.845 3.960 0.042 0.000 0.219 130 G C 1.560 176.441 174.900 -0.031 0.000 1.127 130 G CA 1.044 46.120 45.100 -0.041 0.000 0.766 130 G HN 0.471 nan 8.290 nan 0.000 0.552 131 A N 0.555 123.359 122.820 -0.026 0.000 2.014 131 A HA 0.113 4.458 4.320 0.042 0.000 0.218 131 A C 2.140 179.712 177.584 -0.020 0.000 1.163 131 A CA 1.341 53.366 52.037 -0.019 0.000 0.652 131 A CB -0.132 18.860 19.000 -0.014 0.000 0.808 131 A HN 0.373 nan 8.150 nan 0.000 0.449 132 K N -1.186 119.200 120.400 -0.025 0.000 2.404 132 K HA 0.258 4.603 4.320 0.042 0.000 0.194 132 K C 0.889 177.474 176.600 -0.024 0.000 1.023 132 K CA 0.439 56.714 56.287 -0.021 0.000 1.094 132 K CB 0.097 32.586 32.500 -0.019 0.000 0.841 132 K HN 0.599 nan 8.250 nan 0.000 0.523 133 G N 1.878 110.660 108.800 -0.030 0.000 2.141 133 G HA2 -0.279 3.707 3.960 0.042 0.000 0.242 133 G HA3 -0.279 3.707 3.960 0.042 0.000 0.242 133 G C -0.300 174.575 174.900 -0.043 0.000 0.982 133 G CA -0.271 44.809 45.100 -0.033 0.000 0.662 133 G HN 0.377 nan 8.290 nan 0.000 0.527 134 Q N 0.626 120.397 119.800 -0.048 0.000 2.456 134 Q HA 0.393 4.758 4.340 0.042 0.000 0.234 134 Q C 0.247 176.195 176.000 -0.085 0.000 1.061 134 Q CA -0.366 55.401 55.803 -0.059 0.000 0.896 134 Q CB 1.097 29.806 28.738 -0.048 0.000 1.233 134 Q HN 0.604 nan 8.270 nan 0.000 0.506 135 E N 1.770 121.912 120.200 -0.097 0.000 2.414 135 E HA 0.030 4.405 4.350 0.042 0.000 0.263 135 E C -0.964 175.524 176.600 -0.186 0.000 1.000 135 E CA -0.152 56.172 56.400 -0.126 0.000 0.914 135 E CB 0.549 30.179 29.700 -0.117 0.000 0.948 135 E HN 0.561 nan 8.360 nan 0.000 0.444 136 C N 3.336 122.479 119.300 -0.262 0.000 2.562 136 C HA 0.684 5.169 4.460 0.042 0.000 0.332 136 C C -0.618 174.124 174.990 -0.414 0.000 1.201 136 C CA -0.827 57.914 59.018 -0.462 0.000 1.803 136 C CB 1.216 28.417 27.740 -0.899 0.000 2.328 136 C HN 0.555 nan 8.230 nan 0.000 0.500 137 V N 2.194 121.844 119.914 -0.441 0.000 2.638 137 V HA 0.515 4.661 4.120 0.042 0.000 0.306 137 V C -0.598 175.381 176.094 -0.192 0.000 1.052 137 V CA -0.254 61.893 62.300 -0.255 0.000 0.885 137 V CB 1.644 33.365 31.823 -0.170 0.000 0.999 137 V HN 0.711 nan 8.190 nan 0.000 0.424 138 I N 5.268 125.797 120.570 -0.069 0.000 2.378 138 I HA 0.494 4.689 4.170 0.042 0.000 0.291 138 I C -0.941 175.204 176.117 0.047 0.000 0.992 138 I CA -0.657 60.679 61.300 0.061 0.000 1.154 138 I CB 1.790 39.865 38.000 0.126 0.000 1.315 138 I HN 0.435 nan 8.210 nan 0.000 0.448 139 L N 7.839 129.108 121.223 0.076 0.000 2.349 139 L HA 0.559 4.924 4.340 0.042 0.000 0.278 139 L C -1.130 175.785 176.870 0.075 0.000 0.996 139 L CA -0.158 54.724 54.840 0.069 0.000 0.825 139 L CB 1.197 43.313 42.059 0.095 0.000 1.243 139 L HN 0.427 nan 8.230 nan 0.000 0.412 140 N N 4.235 122.972 118.700 0.063 0.000 2.400 140 N HA 0.422 5.187 4.740 0.042 0.000 0.288 140 N C -1.100 174.444 175.510 0.056 0.000 1.024 140 N CA -0.395 52.698 53.050 0.072 0.000 0.894 140 N CB 2.506 41.040 38.487 0.078 0.000 1.173 140 N HN 0.406 nan 8.380 nan 0.000 0.487 141 V N 1.735 121.685 119.914 0.060 0.000 2.385 141 V HA 0.523 4.668 4.120 0.042 0.000 0.269 141 V C 0.798 176.927 176.094 0.057 0.000 1.043 141 V CA -0.194 62.133 62.300 0.044 0.000 0.906 141 V CB 0.497 32.348 31.823 0.047 0.000 0.995 141 V HN 0.837 nan 8.190 nan 0.000 0.467 142 A N 4.116 126.959 122.820 0.039 0.000 3.245 142 A HA 0.938 5.283 4.320 0.042 0.000 0.202 142 A C 0.311 177.919 177.584 0.039 0.000 1.796 142 A CA 0.220 52.277 52.037 0.033 0.000 1.861 142 A CB 1.127 20.144 19.000 0.027 0.000 1.445 142 A HN 0.925 nan 8.150 nan 0.000 0.438 143 S N -2.982 112.736 115.700 0.030 0.000 2.608 143 S HA 0.357 4.853 4.470 0.042 0.000 0.285 143 S C 0.538 175.165 174.600 0.044 0.000 1.108 143 S CA 0.600 58.837 58.200 0.061 0.000 0.858 143 S CB 0.431 63.693 63.200 0.104 0.000 1.077 143 S HN 1.453 nan 8.310 nan 0.000 0.450 144 T N 1.090 115.676 114.554 0.052 0.000 2.849 144 T HA 0.010 4.386 4.350 0.042 0.000 0.270 144 T C 2.012 176.739 174.700 0.044 0.000 1.066 144 T CA 1.811 63.935 62.100 0.040 0.000 1.130 144 T CB -1.046 67.846 68.868 0.039 0.000 0.864 144 T HN 1.051 nan 8.240 nan 0.000 0.481 145 G N 0.979 109.820 108.800 0.068 0.000 2.470 145 G HA2 0.105 4.090 3.960 0.042 0.000 0.220 145 G HA3 0.105 4.090 3.960 0.042 0.000 0.220 145 G C 1.779 176.699 174.900 0.033 0.000 1.121 145 G CA 0.700 45.840 45.100 0.066 0.000 0.766 145 G HN 0.748 nan 8.290 nan 0.000 0.553 146 A N 0.686 123.516 122.820 0.017 0.000 1.865 146 A HA 0.171 4.516 4.320 0.042 0.000 0.217 146 A C 2.560 180.154 177.584 0.016 0.000 1.191 146 A CA 2.159 54.202 52.037 0.009 0.000 0.623 146 A CB -0.772 18.233 19.000 0.008 0.000 0.826 146 A HN 0.559 nan 8.150 nan 0.000 0.444 147 G N -2.805 106.004 108.800 0.016 0.000 2.921 147 G HA2 0.396 4.381 3.960 0.042 0.000 0.213 147 G HA3 0.396 4.381 3.960 0.042 0.000 0.213 147 G C 0.752 175.660 174.900 0.014 0.000 1.143 147 G CA 0.860 45.968 45.100 0.014 0.000 0.764 147 G HN 0.903 nan 8.290 nan 0.000 0.542 148 R N 1.455 121.965 120.500 0.018 0.000 2.681 148 R HA 0.585 4.951 4.340 0.042 0.000 0.277 148 R C -2.836 173.477 176.300 0.021 0.000 1.563 148 R CA -1.296 54.814 56.100 0.017 0.000 1.673 148 R CB -0.469 29.841 30.300 0.017 0.000 1.258 148 R HN 0.273 nan 8.270 nan 0.000 0.650 149 P HA 0.339 nan 4.420 nan 0.000 0.275 149 P C -0.791 176.516 177.300 0.013 0.000 1.228 149 P CA -0.265 62.846 63.100 0.019 0.000 0.786 149 P CB 1.195 32.898 31.700 0.006 0.000 0.927 150 R N 1.949 122.458 120.500 0.016 0.000 2.828 150 R HA 0.569 4.935 4.340 0.042 0.000 0.264 150 R C -2.007 174.294 176.300 0.002 0.000 1.022 150 R CA -1.869 54.235 56.100 0.008 0.000 1.021 150 R CB 0.013 30.319 30.300 0.011 0.000 1.163 150 R HN 0.370 nan 8.270 nan 0.000 0.494 151 P HA 0.081 nan 4.420 nan 0.000 0.268 151 P C -0.666 176.635 177.300 0.001 0.000 1.208 151 P CA 0.220 63.315 63.100 -0.009 0.000 0.777 151 P CB 0.417 32.114 31.700 -0.005 0.000 0.875 152 N N -0.570 118.132 118.700 0.003 0.000 2.997 152 N HA -0.129 4.636 4.740 0.042 0.000 0.214 152 N C -0.302 175.274 175.510 0.110 0.000 0.904 152 N CA 0.704 53.782 53.050 0.046 0.000 1.021 152 N CB -1.562 36.949 38.487 0.041 0.000 1.040 152 N HN 0.299 nan 8.380 nan 0.000 0.573 153 L N -0.043 121.217 121.223 0.063 0.000 3.209 153 L HA 0.533 4.899 4.340 0.042 0.000 0.279 153 L C 1.724 178.660 176.870 0.109 0.000 1.301 153 L CA 0.229 55.105 54.840 0.059 0.000 1.004 153 L CB 0.408 42.458 42.059 -0.016 0.000 1.402 153 L HN 0.151 nan 8.230 nan 0.000 0.577 154 A N 0.539 123.334 122.820 -0.042 0.000 1.859 154 A HA -0.196 4.150 4.320 0.042 0.000 0.217 154 A C 1.704 179.187 177.584 -0.168 0.000 1.198 154 A CA 1.915 53.756 52.037 -0.328 0.000 0.629 154 A CB -0.606 17.869 19.000 -0.876 0.000 0.830 154 A HN 0.671 nan 8.150 nan 0.000 0.446 155 W N -2.316 119.246 121.300 0.437 0.000 2.436 155 W HA -0.025 4.660 4.660 0.042 0.000 0.284 155 W C 2.156 178.838 176.519 0.272 0.000 1.225 155 W CA 0.563 58.138 57.345 0.382 0.000 1.271 155 W CB -0.555 29.175 29.460 0.450 0.000 1.114 155 W HN 0.529 nan 8.180 nan 0.000 0.559 156 Y N 2.299 122.804 120.300 0.341 0.000 2.133 156 Y HA -0.259 4.316 4.550 0.042 0.000 0.287 156 Y C 2.226 178.169 175.900 0.071 0.000 1.134 156 Y CA 2.032 60.188 58.100 0.092 0.000 1.133 156 Y CB -0.869 37.509 38.460 -0.137 0.000 0.987 156 Y HN -0.194 nan 8.280 nan 0.000 0.502 157 N N 0.734 119.457 118.700 0.038 0.000 2.094 157 N HA -0.222 4.544 4.740 0.042 0.000 0.191 157 N C 1.960 177.446 175.510 -0.040 0.000 1.023 157 N CA 1.580 54.602 53.050 -0.048 0.000 0.857 157 N CB -0.801 37.713 38.487 0.046 0.000 1.013 157 N HN 0.569 nan 8.380 nan 0.000 0.426 158 A N 0.587 123.437 122.820 0.050 0.000 1.933 158 A HA -0.156 4.190 4.320 0.042 0.000 0.218 158 A C 2.401 180.045 177.584 0.100 0.000 1.175 158 A CA 2.306 54.410 52.037 0.112 0.000 0.628 158 A CB -1.206 17.931 19.000 0.229 0.000 0.814 158 A HN 0.537 nan 8.150 nan 0.000 0.444 159 T N -2.151 112.414 114.554 0.017 0.000 2.803 159 T HA -0.161 4.215 4.350 0.042 0.000 0.269 159 T C 1.771 176.488 174.700 0.027 0.000 1.052 159 T CA 1.562 63.645 62.100 -0.028 0.000 1.136 159 T CB -0.241 68.529 68.868 -0.163 0.000 0.864 159 T HN 0.314 nan 8.240 nan 0.000 0.467 160 K N 1.307 121.646 120.400 -0.101 0.000 2.103 160 K HA 0.148 4.494 4.320 0.042 0.000 0.204 160 K C 2.682 179.310 176.600 0.047 0.000 1.052 160 K CA 1.272 57.524 56.287 -0.058 0.000 0.945 160 K CB -1.287 31.107 32.500 -0.177 0.000 0.722 160 K HN 0.548 nan 8.250 nan 0.000 0.443 161 G N 0.223 109.058 108.800 0.057 0.000 2.442 161 G HA2 -0.280 3.706 3.960 0.042 0.000 0.219 161 G HA3 -0.280 3.706 3.960 0.042 0.000 0.219 161 G C 1.535 176.509 174.900 0.122 0.000 1.141 161 G CA 0.727 45.873 45.100 0.077 0.000 0.763 161 G HN 0.432 nan 8.290 nan 0.000 0.554 162 W N 0.901 122.197 121.300 -0.007 0.000 2.338 162 W HA -0.148 4.537 4.660 0.041 0.000 0.304 162 W C 2.466 178.987 176.519 0.003 0.000 1.212 162 W CA 1.901 59.248 57.345 0.004 0.000 1.264 162 W CB -0.230 29.233 29.460 0.004 0.000 1.142 162 W HN 0.042 nan 8.180 nan 0.000 0.512 163 V N 0.082 120.211 119.914 0.360 0.000 2.343 163 V HA -0.313 3.833 4.120 0.042 0.000 0.247 163 V C 2.020 178.110 176.094 -0.006 0.000 1.051 163 V CA 1.817 64.248 62.300 0.220 0.000 1.036 163 V CB -1.105 30.864 31.823 0.242 0.000 0.654 163 V HN 0.151 nan 8.190 nan 0.000 0.451 164 V N -0.602 119.312 119.914 -0.001 0.000 2.358 164 V HA -0.220 3.925 4.120 0.042 0.000 0.246 164 V C 2.634 178.678 176.094 -0.083 0.000 1.047 164 V CA 2.274 64.556 62.300 -0.029 0.000 1.035 164 V CB -0.514 31.304 31.823 -0.008 0.000 0.658 164 V HN 0.604 nan 8.190 nan 0.000 0.452 165 S N -0.715 114.913 115.700 -0.121 0.000 2.368 165 S HA -0.161 4.335 4.470 0.042 0.000 0.224 165 S C 2.037 176.485 174.600 -0.253 0.000 1.029 165 S CA 1.734 59.835 58.200 -0.164 0.000 0.988 165 S CB -0.138 62.966 63.200 -0.159 0.000 0.838 165 S HN 0.290 nan 8.310 nan 0.000 0.462 166 V N 1.393 121.049 119.914 -0.431 0.000 2.407 166 V HA -0.130 4.015 4.120 0.042 0.000 0.248 166 V C 2.403 178.357 176.094 -0.234 0.000 1.055 166 V CA 2.478 64.491 62.300 -0.478 0.000 1.049 166 V CB -1.102 30.172 31.823 -0.916 0.000 0.662 166 V HN 0.622 nan 8.190 nan 0.000 0.455 167 T N -0.163 114.295 114.554 -0.160 0.000 2.684 167 T HA -0.258 4.118 4.350 0.042 0.000 0.267 167 T C 1.859 176.518 174.700 -0.067 0.000 1.036 167 T CA 2.057 64.112 62.100 -0.076 0.000 1.148 167 T CB -0.226 68.617 68.868 -0.041 0.000 0.863 167 T HN 0.500 nan 8.240 nan 0.000 0.436 168 K N 0.957 121.311 120.400 -0.076 0.000 2.057 168 K HA 0.075 4.420 4.320 0.042 0.000 0.206 168 K C 2.668 179.232 176.600 -0.059 0.000 1.050 168 K CA 1.131 57.384 56.287 -0.058 0.000 0.935 168 K CB -0.269 32.199 32.500 -0.054 0.000 0.715 168 K HN 0.278 nan 8.250 nan 0.000 0.439 169 A N 1.311 124.081 122.820 -0.084 0.000 1.873 169 A HA -0.113 4.233 4.320 0.042 0.000 0.215 169 A C 2.119 179.672 177.584 -0.050 0.000 1.186 169 A CA 1.229 53.223 52.037 -0.072 0.000 0.616 169 A CB -0.652 18.288 19.000 -0.101 0.000 0.823 169 A HN 0.149 nan 8.150 nan 0.000 0.442 170 L N -0.720 120.471 121.223 -0.053 0.000 2.141 170 L HA -0.165 4.201 4.340 0.042 0.000 0.209 170 L C 3.039 179.902 176.870 -0.011 0.000 1.094 170 L CA 0.897 55.725 54.840 -0.019 0.000 0.763 170 L CB -0.516 41.540 42.059 -0.005 0.000 0.908 170 L HN 0.437 nan 8.230 nan 0.000 0.437 171 A N 0.138 122.945 122.820 -0.022 0.000 1.902 171 A HA -0.222 4.123 4.320 0.042 0.000 0.217 171 A C 2.223 179.796 177.584 -0.018 0.000 1.181 171 A CA 1.743 53.768 52.037 -0.020 0.000 0.623 171 A CB -0.566 18.419 19.000 -0.026 0.000 0.818 171 A HN 0.309 nan 8.150 nan 0.000 0.443 172 I N -0.111 120.447 120.570 -0.020 0.000 2.353 172 I HA -0.149 4.046 4.170 0.042 0.000 0.248 172 I C 2.153 178.263 176.117 -0.011 0.000 1.119 172 I CA 1.961 63.251 61.300 -0.017 0.000 1.417 172 I CB -0.307 37.681 38.000 -0.018 0.000 1.078 172 I HN 0.549 nan 8.210 nan 0.000 0.421 173 E N 0.054 120.249 120.200 -0.008 0.000 2.072 173 E HA -0.168 4.208 4.350 0.042 0.000 0.191 173 E C 2.054 178.658 176.600 0.006 0.000 0.985 173 E CA 1.257 57.657 56.400 0.000 0.000 0.801 173 E CB -0.098 29.605 29.700 0.004 0.000 0.750 173 E HN 0.543 nan 8.360 nan 0.000 0.452 174 L N -0.112 121.115 121.223 0.007 0.000 2.529 174 L HA 0.198 4.564 4.340 0.042 0.000 0.223 174 L C 2.394 179.264 176.870 -0.001 0.000 1.113 174 L CA 0.260 55.108 54.840 0.014 0.000 0.861 174 L CB -0.113 41.965 42.059 0.032 0.000 1.012 174 L HN 0.148 nan 8.230 nan 0.000 0.461 175 A N 1.784 124.598 122.820 -0.010 0.000 1.884 175 A HA -0.173 4.173 4.320 0.042 0.000 0.219 175 A C -0.102 177.471 177.584 -0.018 0.000 1.197 175 A CA 1.999 54.024 52.037 -0.020 0.000 0.637 175 A CB -1.903 17.084 19.000 -0.021 0.000 0.827 175 A HN 0.290 nan 8.150 nan 0.000 0.450 176 P HA 0.005 nan 4.420 nan 0.000 0.225 176 P C 0.990 178.284 177.300 -0.010 0.000 1.148 176 P CA 1.407 64.501 63.100 -0.011 0.000 0.779 176 P CB -0.112 31.584 31.700 -0.007 0.000 0.780 177 A N -0.940 121.876 122.820 -0.006 0.000 2.278 177 A HA 0.389 4.734 4.320 0.042 0.000 0.212 177 A C 1.210 178.785 177.584 -0.015 0.000 1.213 177 A CA 0.899 52.934 52.037 -0.002 0.000 0.840 177 A CB -1.188 17.821 19.000 0.016 0.000 0.866 177 A HN 0.166 nan 8.150 nan 0.000 0.489 178 K N -0.593 119.790 120.400 -0.028 0.000 3.117 178 K HA -0.177 4.168 4.320 0.042 0.000 0.269 178 K C -0.220 176.337 176.600 -0.073 0.000 1.098 178 K CA 1.701 57.959 56.287 -0.049 0.000 0.785 178 K CB -3.076 29.393 32.500 -0.050 0.000 1.242 178 K HN 0.776 nan 8.250 nan 0.000 0.491 179 I N 0.955 121.489 120.570 -0.061 0.000 2.410 179 I HA 0.377 4.572 4.170 0.042 0.000 0.286 179 I C 0.664 176.736 176.117 -0.074 0.000 1.009 179 I CA -1.029 60.218 61.300 -0.089 0.000 1.111 179 I CB 1.899 39.886 38.000 -0.022 0.000 1.262 179 I HN 0.311 nan 8.210 nan 0.000 0.443 180 R N 4.625 125.062 120.500 -0.105 0.000 2.500 180 R HA 0.735 5.101 4.340 0.042 0.000 0.275 180 R C -1.023 175.239 176.300 -0.064 0.000 1.051 180 R CA -0.770 55.281 56.100 -0.082 0.000 1.088 180 R CB 1.896 32.135 30.300 -0.102 0.000 1.063 180 R HN 0.326 nan 8.270 nan 0.000 0.511 181 V N 3.092 122.982 119.914 -0.040 0.000 2.524 181 V HA 0.373 4.518 4.120 0.042 0.000 0.297 181 V C -0.301 175.782 176.094 -0.019 0.000 1.035 181 V CA -0.746 61.543 62.300 -0.019 0.000 0.867 181 V CB 1.567 33.387 31.823 -0.005 0.000 1.004 181 V HN 0.645 nan 8.190 nan 0.000 0.426 182 V N 1.518 121.426 119.914 -0.010 0.000 3.160 182 V HA 1.112 5.257 4.120 0.042 0.000 0.310 182 V C -0.253 175.848 176.094 0.011 0.000 1.181 182 V CA -0.800 61.497 62.300 -0.005 0.000 1.047 182 V CB 1.969 33.784 31.823 -0.012 0.000 1.068 182 V HN 1.249 nan 8.190 nan 0.000 0.441 183 A N 1.511 124.339 122.820 0.013 0.000 2.515 183 A HA 0.943 5.288 4.320 0.042 0.000 0.296 183 A C -1.323 176.271 177.584 0.017 0.000 1.094 183 A CA -0.787 51.261 52.037 0.018 0.000 0.718 183 A CB 1.835 20.843 19.000 0.013 0.000 1.307 183 A HN 1.007 nan 8.150 nan 0.000 0.408 184 L N 1.346 122.575 121.223 0.010 0.000 2.346 184 L HA 0.467 4.832 4.340 0.042 0.000 0.274 184 L C -0.743 176.116 176.870 -0.019 0.000 1.007 184 L CA -0.889 53.945 54.840 -0.010 0.000 0.818 184 L CB 2.099 44.138 42.059 -0.033 0.000 1.284 184 L HN 0.647 nan 8.230 nan 0.000 0.424 185 N N 3.445 122.132 118.700 -0.022 0.000 2.816 185 N HA 0.301 5.067 4.740 0.042 0.000 0.236 185 N C -2.611 172.879 175.510 -0.033 0.000 1.076 185 N CA -1.305 51.737 53.050 -0.013 0.000 0.902 185 N CB 1.210 39.699 38.487 0.002 0.000 1.149 185 N HN 0.266 nan 8.380 nan 0.000 0.506 186 P HA 0.057 nan 4.420 nan 0.000 0.274 186 P C 0.470 177.788 177.300 0.029 0.000 1.231 186 P CA -0.294 62.751 63.100 -0.092 0.000 0.790 186 P CB 1.394 32.928 31.700 -0.278 0.000 0.951 214 P HA -0.166 nan 4.420 nan 0.000 0.217 214 P C 1.655 178.958 177.300 0.005 0.000 1.158 214 P CA 1.550 64.653 63.100 0.006 0.000 0.887 214 P CB 0.108 31.811 31.700 0.005 0.000 0.792 215 M N -2.634 116.969 119.600 0.006 0.000 2.549 215 M HA 0.078 4.583 4.480 0.042 0.000 0.260 215 M C 1.303 177.607 176.300 0.006 0.000 1.076 215 M CA 1.449 56.752 55.300 0.005 0.000 1.090 215 M CB -1.817 30.786 32.600 0.005 0.000 1.418 215 M HN 0.162 nan 8.290 nan 0.000 0.486 216 G N 2.474 111.279 108.800 0.008 0.000 2.221 216 G HA2 -0.289 3.696 3.960 0.042 0.000 0.265 216 G HA3 -0.289 3.696 3.960 0.042 0.000 0.265 216 G C 0.106 175.012 174.900 0.010 0.000 1.041 216 G CA 0.765 45.870 45.100 0.008 0.000 0.807 216 G HN 0.640 nan 8.290 nan 0.000 0.502 217 R N -1.832 118.676 120.500 0.014 0.000 2.716 217 R HA 0.749 5.114 4.340 0.042 0.000 0.271 217 R C -0.335 175.980 176.300 0.025 0.000 1.028 217 R CA -1.345 54.766 56.100 0.017 0.000 0.883 217 R CB 0.775 31.084 30.300 0.016 0.000 1.250 217 R HN 0.152 nan 8.270 nan 0.000 0.465 218 L N 1.313 122.554 121.223 0.029 0.000 2.436 218 L HA 0.327 4.692 4.340 0.042 0.000 0.265 218 L C 0.069 176.976 176.870 0.061 0.000 1.168 218 L CA -1.083 53.783 54.840 0.042 0.000 0.815 218 L CB 0.378 42.459 42.059 0.037 0.000 1.109 218 L HN 0.494 nan 8.230 nan 0.000 0.462 219 L N 2.605 123.882 121.223 0.090 0.000 2.410 219 L HA 0.341 4.707 4.340 0.042 0.000 0.273 219 L C 0.362 177.340 176.870 0.181 0.000 1.144 219 L CA 0.640 55.557 54.840 0.128 0.000 0.863 219 L CB 0.387 42.540 42.059 0.157 0.000 1.140 219 L HN 0.666 nan 8.230 nan 0.000 0.463 220 K N 5.511 126.008 120.400 0.161 0.000 2.118 220 K HA 0.554 4.900 4.320 0.042 0.000 0.254 220 K C -2.155 174.610 176.600 0.275 0.000 0.961 220 K CA -1.333 55.056 56.287 0.171 0.000 0.876 220 K CB 0.085 32.642 32.500 0.094 0.000 1.077 220 K HN 0.541 nan 8.250 nan 0.000 0.440 221 P HA -0.224 nan 4.420 nan 0.000 0.217 221 P C 0.228 177.656 177.300 0.212 0.000 1.151 221 P CA 1.365 64.698 63.100 0.388 0.000 0.849 221 P CB 0.330 32.154 31.700 0.208 0.000 0.787 222 D N -1.237 119.243 120.400 0.133 0.000 2.264 222 D HA -0.118 4.548 4.640 0.042 0.000 0.208 222 D C 1.476 177.820 176.300 0.074 0.000 0.966 222 D CA 0.874 54.929 54.000 0.092 0.000 0.864 222 D CB -0.575 40.267 40.800 0.069 0.000 0.933 222 D HN 0.231 nan 8.370 nan 0.000 0.499 223 D N 0.295 120.736 120.400 0.070 0.000 2.084 223 D HA -0.109 4.557 4.640 0.042 0.000 0.196 223 D C 2.177 178.482 176.300 0.008 0.000 0.985 223 D CA 0.355 54.376 54.000 0.035 0.000 0.826 223 D CB -0.298 40.520 40.800 0.031 0.000 0.978 223 D HN 0.130 nan 8.370 nan 0.000 0.456 224 L N 1.182 122.384 121.223 -0.034 0.000 2.083 224 L HA -0.081 4.285 4.340 0.042 0.000 0.209 224 L C 2.241 179.101 176.870 -0.017 0.000 1.083 224 L CA 1.362 56.127 54.840 -0.124 0.000 0.752 224 L CB -0.704 41.102 42.059 -0.423 0.000 0.899 224 L HN -0.051 nan 8.230 nan 0.000 0.433 225 A N -0.929 121.918 122.820 0.045 0.000 1.908 225 A HA -0.209 4.137 4.320 0.042 0.000 0.218 225 A C 2.148 179.825 177.584 0.156 0.000 1.181 225 A CA 1.779 53.882 52.037 0.110 0.000 0.627 225 A CB -0.514 18.553 19.000 0.112 0.000 0.818 225 A HN 0.495 nan 8.150 nan 0.000 0.445 226 E N -0.132 120.131 120.200 0.105 0.000 2.110 226 E HA -0.120 4.255 4.350 0.042 0.000 0.193 226 E C 2.324 178.999 176.600 0.125 0.000 0.988 226 E CA 1.233 57.694 56.400 0.102 0.000 0.804 226 E CB -0.609 29.124 29.700 0.055 0.000 0.745 226 E HN 0.599 nan 8.360 nan 0.000 0.458 227 A N 1.413 124.293 122.820 0.100 0.000 1.930 227 A HA -0.018 4.328 4.320 0.042 0.000 0.217 227 A C 2.408 180.107 177.584 0.191 0.000 1.175 227 A CA 1.800 53.914 52.037 0.130 0.000 0.627 227 A CB -0.457 18.580 19.000 0.061 0.000 0.815 227 A HN 0.257 nan 8.150 nan 0.000 0.443 228 A N -0.089 122.839 122.820 0.179 0.000 1.898 228 A HA 0.191 4.536 4.320 0.042 0.000 0.216 228 A C 2.480 180.220 177.584 0.261 0.000 1.181 228 A CA 1.963 54.154 52.037 0.257 0.000 0.620 228 A CB -0.941 18.243 19.000 0.306 0.000 0.819 228 A HN 1.007 nan 8.150 nan 0.000 0.442 229 A N -1.172 121.788 122.820 0.232 0.000 1.930 229 A HA 0.030 4.375 4.320 0.042 0.000 0.217 229 A C 2.009 179.550 177.584 -0.071 0.000 1.175 229 A CA 1.505 53.491 52.037 -0.086 0.000 0.627 229 A CB -0.671 18.320 19.000 -0.015 0.000 0.815 229 A HN 0.701 nan 8.150 nan 0.000 0.443 230 F N 0.720 120.633 119.950 -0.062 0.000 2.051 230 F HA -0.135 4.419 4.527 0.045 0.000 0.296 230 F C 1.850 177.610 175.800 -0.067 0.000 1.122 230 F CA 1.814 59.777 58.000 -0.062 0.000 1.201 230 F CB -0.477 38.504 39.000 -0.033 0.000 0.978 230 F HN 0.122 nan 8.300 nan 0.000 0.472 231 L N -0.473 120.616 121.223 -0.222 0.000 2.187 231 L HA -0.268 4.097 4.340 0.042 0.000 0.213 231 L C 2.068 178.766 176.870 -0.285 0.000 1.100 231 L CA 0.993 55.644 54.840 -0.316 0.000 0.765 231 L CB -0.755 41.280 42.059 -0.040 0.000 0.904 231 L HN 0.318 nan 8.230 nan 0.000 0.437 232 C N -0.781 118.380 119.300 -0.233 0.000 2.673 232 C HA 0.121 4.606 4.460 0.042 0.000 0.274 232 C C 1.605 176.415 174.990 -0.300 0.000 1.276 232 C CA -0.383 58.493 59.018 -0.237 0.000 1.701 232 C CB -1.266 26.340 27.740 -0.223 0.000 1.836 232 C HN 0.512 nan 8.230 nan 0.000 0.596 233 S N 0.947 116.448 115.700 -0.332 0.000 2.690 233 S HA 0.454 4.950 4.470 0.042 0.000 0.291 233 S C -2.040 172.407 174.600 -0.254 0.000 1.138 233 S CA -0.906 57.127 58.200 -0.278 0.000 1.013 233 S CB 1.267 64.326 63.200 -0.235 0.000 1.053 233 S HN -0.021 nan 8.310 nan 0.000 0.539 234 P HA 0.025 nan 4.420 nan 0.000 0.230 234 P C 0.728 177.941 177.300 -0.145 0.000 1.158 234 P CA 0.798 63.807 63.100 -0.151 0.000 0.769 234 P CB -0.079 31.556 31.700 -0.108 0.000 0.807 235 Q N -0.509 119.198 119.800 -0.155 0.000 2.500 235 Q HA 0.063 4.429 4.340 0.042 0.000 0.213 235 Q C 1.483 177.354 176.000 -0.214 0.000 0.974 235 Q CA 1.031 56.774 55.803 -0.101 0.000 0.918 235 Q CB -0.736 28.017 28.738 0.024 0.000 0.980 235 Q HN 0.189 nan 8.270 nan 0.000 0.505 236 A N -0.424 122.155 122.820 -0.403 0.000 2.631 236 A HA 0.225 4.570 4.320 0.042 0.000 0.294 236 A C 1.362 178.797 177.584 -0.249 0.000 1.156 236 A CA 0.155 51.917 52.037 -0.460 0.000 0.963 236 A CB -0.080 18.401 19.000 -0.866 0.000 1.202 236 A HN 0.234 nan 8.150 nan 0.000 0.523 237 S N -0.625 114.972 115.700 -0.172 0.000 2.469 237 S HA -0.075 4.421 4.470 0.042 0.000 0.238 237 S C 1.295 175.838 174.600 -0.095 0.000 0.998 237 S CA 0.983 59.106 58.200 -0.128 0.000 0.957 237 S CB -0.324 62.816 63.200 -0.101 0.000 0.764 237 S HN 0.352 nan 8.310 nan 0.000 0.514 238 M N 0.993 120.546 119.600 -0.077 0.000 2.419 238 M HA 0.483 4.989 4.480 0.042 0.000 0.252 238 M C -0.344 175.930 176.300 -0.045 0.000 1.143 238 M CA 0.019 55.289 55.300 -0.050 0.000 0.985 238 M CB -0.419 32.163 32.600 -0.029 0.000 1.489 238 M HN 0.306 nan 8.290 nan 0.000 0.484 239 I N -0.058 120.472 120.570 -0.067 0.000 2.382 239 I HA 0.323 4.518 4.170 0.042 0.000 0.286 239 I C -0.027 176.054 176.117 -0.060 0.000 1.002 239 I CA -0.233 61.036 61.300 -0.051 0.000 1.135 239 I CB 1.852 39.816 38.000 -0.060 0.000 1.288 239 I HN -0.082 nan 8.210 nan 0.000 0.448 240 T N 3.273 117.804 114.554 -0.039 0.000 2.932 240 T HA 0.557 4.933 4.350 0.042 0.000 0.318 240 T C 0.360 175.045 174.700 -0.025 0.000 1.265 240 T CA 0.391 62.468 62.100 -0.038 0.000 1.036 240 T CB 1.584 70.426 68.868 -0.044 0.000 1.209 240 T HN 0.935 nan 8.240 nan 0.000 0.484 241 G N 1.273 110.058 108.800 -0.024 0.000 2.159 241 G HA2 -0.174 3.812 3.960 0.042 0.000 0.256 241 G HA3 -0.174 3.812 3.960 0.042 0.000 0.256 241 G C 0.246 175.136 174.900 -0.016 0.000 0.977 241 G CA 0.447 45.533 45.100 -0.022 0.000 0.652 241 G HN 1.675 nan 8.290 nan 0.000 0.531 242 V N -2.302 117.606 119.914 -0.009 0.000 2.837 242 V HA 0.952 5.097 4.120 0.042 0.000 0.310 242 V C 0.326 176.421 176.094 0.002 0.000 1.059 242 V CA -0.376 61.924 62.300 -0.000 0.000 1.004 242 V CB 2.005 33.835 31.823 0.012 0.000 1.045 242 V HN 1.801 nan 8.190 nan 0.000 0.465 243 A N 4.254 127.076 122.820 0.005 0.000 2.323 243 A HA 0.714 5.059 4.320 0.042 0.000 0.305 243 A C -0.881 176.710 177.584 0.011 0.000 1.275 243 A CA -0.494 51.547 52.037 0.006 0.000 0.804 243 A CB 0.821 19.822 19.000 0.002 0.000 1.152 243 A HN 1.221 nan 8.150 nan 0.000 0.487 244 L N 2.654 123.887 121.223 0.017 0.000 2.281 244 L HA 0.402 4.768 4.340 0.042 0.000 0.285 244 L C -0.755 176.117 176.870 0.004 0.000 1.074 244 L CA -0.130 54.721 54.840 0.018 0.000 0.817 244 L CB 0.614 42.697 42.059 0.039 0.000 1.168 244 L HN 0.556 nan 8.230 nan 0.000 0.434 245 D N 4.623 125.023 120.400 0.000 0.000 2.348 245 D HA 0.220 4.886 4.640 0.042 0.000 0.253 245 D C -0.567 175.724 176.300 -0.015 0.000 1.161 245 D CA 0.205 54.201 54.000 -0.006 0.000 0.876 245 D CB 1.542 42.342 40.800 -0.001 0.000 1.160 245 D HN 0.281 nan 8.370 nan 0.000 0.459 246 V N 3.393 123.289 119.914 -0.029 0.000 2.289 246 V HA 0.204 4.350 4.120 0.042 0.000 0.272 246 V C -0.054 176.022 176.094 -0.030 0.000 1.026 246 V CA -0.567 61.710 62.300 -0.038 0.000 0.807 246 V CB 1.159 32.943 31.823 -0.066 0.000 1.044 246 V HN 0.579 nan 8.190 nan 0.000 0.443 247 D N 2.109 122.503 120.400 -0.009 0.000 2.619 247 D HA 0.139 4.805 4.640 0.042 0.000 0.300 247 D C 1.180 177.488 176.300 0.012 0.000 1.502 247 D CA 0.417 54.421 54.000 0.007 0.000 0.865 247 D CB 0.088 40.894 40.800 0.010 0.000 1.343 247 D HN 0.772 nan 8.370 nan 0.000 0.447 248 G N 0.429 109.233 108.800 0.007 0.000 2.166 248 G HA2 -0.026 3.959 3.960 0.042 0.000 0.260 248 G HA3 -0.026 3.959 3.960 0.042 0.000 0.260 248 G C 1.264 176.167 174.900 0.005 0.000 0.986 248 G CA 0.899 46.004 45.100 0.008 0.000 0.683 248 G HN 1.537 nan 8.290 nan 0.000 0.527 249 G N -1.304 107.499 108.800 0.004 0.000 2.131 249 G HA2 -0.250 3.736 3.960 0.042 0.000 0.223 249 G HA3 -0.250 3.736 3.960 0.042 0.000 0.223 249 G C 0.835 175.739 174.900 0.007 0.000 0.990 249 G CA 1.060 46.162 45.100 0.003 0.000 0.671 249 G HN 0.951 nan 8.290 nan 0.000 0.521 250 R N 0.381 120.887 120.500 0.011 0.000 2.115 250 R HA 0.080 4.446 4.340 0.042 0.000 0.230 250 R C 2.492 178.800 176.300 0.013 0.000 1.111 250 R CA 1.696 57.804 56.100 0.014 0.000 0.976 250 R CB -0.206 30.106 30.300 0.020 0.000 0.870 250 R HN 0.341 nan 8.270 nan 0.000 0.445 251 S N 0.284 115.991 115.700 0.012 0.000 2.515 251 S HA 0.049 4.545 4.470 0.042 0.000 0.231 251 S C 0.834 175.439 174.600 0.008 0.000 0.987 251 S CA 0.196 58.403 58.200 0.011 0.000 0.936 251 S CB -0.123 63.084 63.200 0.011 0.000 0.766 251 S HN 0.178 nan 8.310 nan 0.000 0.528 252 I N 0.000 120.574 120.570 0.006 0.000 2.984 252 I HA 0.000 4.195 4.170 0.042 0.000 0.288 252 I CA 0.000 61.302 61.300 0.004 0.000 1.566 252 I CB 0.000 38.002 38.000 0.003 0.000 1.214 252 I HN 0.000 nan 8.210 nan 0.000 0.494