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 1dfi_1_A DATA FIRST_RESID 2 DATA SEQUENCE GFLSGKRILV TGVASKLSIA YGIAQAMHRE GAELAFTYQN DKLKGRVEEF DATA SEQUENCE AAQLGSDIVL QCDVAEDASI DTMFAELGKV WPKFDGFVHS IGFAPGDQLD DATA SEQUENCE GDYVNAVTRE GFKIAHDISS YSFVAMAKAC RSMLNPGSAL LTLSYLGAER DATA SEQUENCE AIPNYNVMGL AKASLEANVR YMANAMGPEG VRVNAISAGP IRTLXXXXXX DATA SEQUENCE XXXXMLAHCE AVTPIRRTVT IEDVGNSAAF LCSDLSAGIS GEVVHVDGGF DATA SEQUENCE SIAAMNE 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 2 G C 0.000 174.838 174.900 -0.103 0.000 0.946 2 G CA 0.000 44.998 45.100 -0.171 0.000 0.502 3 F N -0.714 119.240 119.950 0.007 0.000 2.804 3 F HA 0.512 5.044 4.527 0.009 0.000 0.303 3 F C 1.186 176.989 175.800 0.004 0.000 1.154 3 F CA -0.237 57.771 58.000 0.014 0.000 1.401 3 F CB 0.019 39.041 39.000 0.037 0.000 1.106 3 F HN 0.160 nan 8.300 nan 0.000 0.568 4 L N -0.078 121.141 121.223 -0.006 0.000 2.858 4 L HA 0.359 4.704 4.340 0.009 0.000 0.251 4 L C 0.530 177.392 176.870 -0.013 0.000 1.149 4 L CA -0.282 54.574 54.840 0.027 0.000 0.955 4 L CB -0.559 41.481 42.059 -0.032 0.000 1.289 4 L HN -0.020 nan 8.230 nan 0.000 0.542 5 S N 0.202 115.885 115.700 -0.028 0.000 2.546 5 S HA 0.388 4.863 4.470 0.009 0.000 0.290 5 S C 1.285 175.874 174.600 -0.017 0.000 1.290 5 S CA 0.749 58.932 58.200 -0.028 0.000 1.069 5 S CB 0.254 63.437 63.200 -0.028 0.000 0.846 5 S HN 0.631 nan 8.310 nan 0.000 0.495 6 G N 2.474 111.258 108.800 -0.026 0.000 2.157 6 G HA2 -0.187 3.778 3.960 0.009 0.000 0.248 6 G HA3 -0.187 3.778 3.960 0.009 0.000 0.248 6 G C -0.180 174.681 174.900 -0.066 0.000 0.979 6 G CA -0.197 44.880 45.100 -0.040 0.000 0.650 6 G HN 0.513 nan 8.290 nan 0.000 0.529 7 K N 0.151 120.514 120.400 -0.062 0.000 2.207 7 K HA 0.576 4.901 4.320 0.009 0.000 0.255 7 K C 0.166 176.684 176.600 -0.136 0.000 0.941 7 K CA -0.735 55.502 56.287 -0.083 0.000 0.825 7 K CB 1.572 34.053 32.500 -0.032 0.000 1.119 7 K HN 0.269 nan 8.250 nan 0.000 0.430 8 R N 2.614 122.963 120.500 -0.251 0.000 2.310 8 R HA 0.476 4.821 4.340 0.009 0.000 0.324 8 R C -0.377 175.855 176.300 -0.113 0.000 0.955 8 R CA -0.648 55.134 56.100 -0.529 0.000 0.830 8 R CB 0.910 30.395 30.300 -1.358 0.000 1.154 8 R HN 0.379 nan 8.270 nan 0.000 0.458 9 I N 4.405 125.086 120.570 0.186 0.000 2.465 9 I HA 0.251 4.426 4.170 0.009 0.000 0.291 9 I C -0.499 175.897 176.117 0.465 0.000 1.014 9 I CA -1.128 60.390 61.300 0.363 0.000 1.093 9 I CB 1.665 39.781 38.000 0.192 0.000 1.267 9 I HN 0.409 nan 8.210 nan 0.000 0.431 10 L N 7.781 129.315 121.223 0.518 0.000 2.276 10 L HA 0.511 4.856 4.340 0.009 0.000 0.286 10 L C -0.609 176.370 176.870 0.182 0.000 1.061 10 L CA -0.065 54.937 54.840 0.270 0.000 0.807 10 L CB 1.306 43.556 42.059 0.319 0.000 1.177 10 L HN 0.317 nan 8.230 nan 0.000 0.429 11 V N 4.352 124.227 119.914 -0.066 0.000 2.409 11 V HA 0.566 4.691 4.120 0.009 0.000 0.291 11 V C 0.286 176.396 176.094 0.028 0.000 1.020 11 V CA -0.325 61.954 62.300 -0.035 0.000 0.848 11 V CB 1.611 33.312 31.823 -0.204 0.000 0.990 11 V HN 0.935 nan 8.190 nan 0.000 0.430 12 T N 0.491 115.105 114.554 0.101 0.000 2.944 12 T HA 0.668 5.023 4.350 0.009 0.000 0.284 12 T C 0.955 175.712 174.700 0.095 0.000 1.010 12 T CA 0.112 62.261 62.100 0.081 0.000 1.025 12 T CB 1.615 70.509 68.868 0.044 0.000 1.079 12 T HN 1.847 nan 8.240 nan 0.000 0.516 13 G N 0.028 108.877 108.800 0.081 0.000 2.160 13 G HA2 -0.197 3.768 3.960 0.009 0.000 0.251 13 G HA3 -0.197 3.768 3.960 0.009 0.000 0.251 13 G C 0.009 174.987 174.900 0.129 0.000 1.008 13 G CA -0.036 45.108 45.100 0.075 0.000 0.724 13 G HN 1.096 nan 8.290 nan 0.000 0.514 14 V N 0.337 120.375 119.914 0.207 0.000 2.427 14 V HA 0.566 4.691 4.120 0.009 0.000 0.268 14 V C 1.154 177.374 176.094 0.209 0.000 1.046 14 V CA 0.958 63.406 62.300 0.248 0.000 0.970 14 V CB 1.004 33.059 31.823 0.387 0.000 1.001 14 V HN 0.909 nan 8.190 nan 0.000 0.476 15 A N 4.209 127.123 122.820 0.157 0.000 2.226 15 A HA 0.572 4.897 4.320 0.009 0.000 0.207 15 A C 0.779 178.446 177.584 0.139 0.000 1.293 15 A CA 0.653 52.769 52.037 0.130 0.000 0.968 15 A CB 0.484 19.533 19.000 0.081 0.000 1.044 15 A HN 0.933 nan 8.150 nan 0.000 0.493 16 S N -0.836 114.917 115.700 0.088 0.000 2.672 16 S HA 0.355 4.831 4.470 0.009 0.000 0.271 16 S C 0.044 174.459 174.600 -0.307 0.000 1.171 16 S CA 0.089 58.283 58.200 -0.010 0.000 0.817 16 S CB 0.665 63.856 63.200 -0.016 0.000 1.150 16 S HN 0.319 nan 8.310 nan 0.000 0.478 17 K N 0.068 120.155 120.400 -0.523 0.000 2.426 17 K HA 0.374 4.699 4.320 0.009 0.000 0.193 17 K C 1.245 177.706 176.600 -0.232 0.000 1.028 17 K CA 0.308 56.067 56.287 -0.880 0.000 1.047 17 K CB -0.413 31.504 32.500 -0.971 0.000 0.821 17 K HN 0.503 nan 8.250 nan 0.000 0.513 18 L N 1.918 123.070 121.223 -0.118 0.000 2.307 18 L HA 0.040 4.385 4.340 0.009 0.000 0.211 18 L C 0.751 177.635 176.870 0.023 0.000 1.099 18 L CA -0.136 54.691 54.840 -0.021 0.000 0.816 18 L CB 0.053 42.098 42.059 -0.023 0.000 0.952 18 L HN 0.243 nan 8.230 nan 0.000 0.455 19 S N 0.013 115.730 115.700 0.028 0.000 2.537 19 S HA 0.038 4.513 4.470 0.009 0.000 0.286 19 S C 1.330 175.986 174.600 0.095 0.000 1.299 19 S CA -0.461 57.776 58.200 0.061 0.000 1.067 19 S CB 0.559 63.801 63.200 0.070 0.000 0.864 19 S HN 0.202 nan 8.310 nan 0.000 0.494 20 I N 2.691 123.301 120.570 0.067 0.000 2.236 20 I HA -0.287 3.888 4.170 0.009 0.000 0.249 20 I C 2.766 178.932 176.117 0.080 0.000 1.102 20 I CA 1.800 63.138 61.300 0.063 0.000 1.365 20 I CB -0.885 37.141 38.000 0.043 0.000 1.051 20 I HN 0.878 nan 8.210 nan 0.000 0.420 21 A N -0.218 122.661 122.820 0.099 0.000 2.015 21 A HA -0.253 4.072 4.320 0.009 0.000 0.219 21 A C 2.242 179.920 177.584 0.157 0.000 1.163 21 A CA 1.253 53.363 52.037 0.122 0.000 0.646 21 A CB -0.811 18.272 19.000 0.138 0.000 0.806 21 A HN 0.518 nan 8.150 nan 0.000 0.448 22 Y N 0.867 121.188 120.300 0.034 0.000 2.163 22 Y HA -0.036 4.519 4.550 0.008 0.000 0.288 22 Y C 2.449 178.354 175.900 0.008 0.000 1.136 22 Y CA 1.267 59.359 58.100 -0.014 0.000 1.147 22 Y CB -0.902 37.466 38.460 -0.155 0.000 0.987 22 Y HN 0.227 nan 8.280 nan 0.000 0.509 23 G N 0.480 109.283 108.800 0.006 0.000 2.440 23 G HA2 -0.269 3.696 3.960 0.009 0.000 0.218 23 G HA3 -0.269 3.696 3.960 0.009 0.000 0.218 23 G C 1.772 176.636 174.900 -0.059 0.000 1.154 23 G CA 1.436 46.506 45.100 -0.050 0.000 0.767 23 G HN 0.497 nan 8.290 nan 0.000 0.552 24 I N 1.130 121.698 120.570 -0.004 0.000 2.286 24 I HA -0.088 4.087 4.170 0.009 0.000 0.245 24 I C 3.294 179.415 176.117 0.007 0.000 1.104 24 I CA 0.794 62.107 61.300 0.021 0.000 1.397 24 I CB -0.253 37.779 38.000 0.054 0.000 1.072 24 I HN 0.242 nan 8.210 nan 0.000 0.417 25 A N 0.356 123.176 122.820 -0.000 0.000 1.908 25 A HA -0.271 4.054 4.320 0.009 0.000 0.218 25 A C 2.274 179.847 177.584 -0.017 0.000 1.181 25 A CA 1.641 53.699 52.037 0.034 0.000 0.627 25 A CB -0.668 18.437 19.000 0.174 0.000 0.818 25 A HN 0.458 nan 8.150 nan 0.000 0.445 26 Q N -0.921 118.764 119.800 -0.192 0.000 2.096 26 Q HA -0.163 4.182 4.340 0.009 0.000 0.204 26 Q C 2.445 178.433 176.000 -0.021 0.000 0.982 26 Q CA 1.527 57.233 55.803 -0.162 0.000 0.850 26 Q CB -0.351 28.198 28.738 -0.315 0.000 0.901 26 Q HN 0.706 nan 8.270 nan 0.000 0.422 27 A N 0.568 123.368 122.820 -0.034 0.000 1.929 27 A HA -0.121 4.205 4.320 0.009 0.000 0.216 27 A C 2.042 179.615 177.584 -0.018 0.000 1.176 27 A CA 1.024 53.053 52.037 -0.013 0.000 0.628 27 A CB -0.368 18.641 19.000 0.015 0.000 0.816 27 A HN 0.259 nan 8.150 nan 0.000 0.444 28 M N -1.366 118.245 119.600 0.018 0.000 2.132 28 M HA -0.133 4.353 4.480 0.009 0.000 0.263 28 M C 2.286 178.594 176.300 0.012 0.000 1.065 28 M CA 1.743 57.052 55.300 0.016 0.000 1.122 28 M CB -0.741 31.894 32.600 0.058 0.000 1.365 28 M HN 0.697 nan 8.290 nan 0.000 0.411 29 H N 0.784 119.840 119.070 -0.024 0.000 2.353 29 H HA -0.131 4.430 4.556 0.008 0.000 0.300 29 H C 2.191 177.495 175.328 -0.039 0.000 1.090 29 H CA 1.583 57.628 56.048 -0.004 0.000 1.327 29 H CB -0.072 29.706 29.762 0.026 0.000 1.383 29 H HN 0.302 nan 8.280 nan 0.000 0.508 30 R N 0.455 120.844 120.500 -0.186 0.000 2.127 30 R HA -0.093 4.252 4.340 0.009 0.000 0.238 30 R C 1.201 177.338 176.300 -0.271 0.000 1.134 30 R CA 1.432 57.385 56.100 -0.244 0.000 0.975 30 R CB 0.142 30.370 30.300 -0.120 0.000 0.865 30 R HN 0.396 nan 8.270 nan 0.000 0.447 31 E N -0.930 119.096 120.200 -0.291 0.000 2.437 31 E HA 0.074 4.429 4.350 0.009 0.000 0.189 31 E C 0.661 177.088 176.600 -0.289 0.000 1.054 31 E CA 0.653 56.804 56.400 -0.415 0.000 0.874 31 E CB 0.944 30.168 29.700 -0.794 0.000 1.011 31 E HN 0.607 nan 8.360 nan 0.000 0.474 32 G N 1.066 109.737 108.800 -0.214 0.000 2.144 32 G HA2 -0.251 3.714 3.960 0.009 0.000 0.218 32 G HA3 -0.251 3.714 3.960 0.009 0.000 0.218 32 G C 0.472 175.339 174.900 -0.054 0.000 0.988 32 G CA 0.057 45.076 45.100 -0.134 0.000 0.659 32 G HN 0.480 nan 8.290 nan 0.000 0.522 33 A N -0.194 122.613 122.820 -0.023 0.000 2.351 33 A HA 0.673 4.998 4.320 0.009 0.000 0.257 33 A C 0.351 178.001 177.584 0.110 0.000 1.087 33 A CA 0.024 52.083 52.037 0.036 0.000 0.798 33 A CB 0.430 19.462 19.000 0.054 0.000 1.033 33 A HN 0.455 nan 8.150 nan 0.000 0.488 34 E N 0.741 121.013 120.200 0.119 0.000 2.174 34 E HA 0.478 4.833 4.350 0.009 0.000 0.282 34 E C -0.980 175.844 176.600 0.372 0.000 0.992 34 E CA -0.145 56.400 56.400 0.242 0.000 0.803 34 E CB 1.203 31.043 29.700 0.234 0.000 1.090 34 E HN 0.530 nan 8.360 nan 0.000 0.396 35 L N 1.724 123.162 121.223 0.359 0.000 2.352 35 L HA 0.816 5.161 4.340 0.009 0.000 0.269 35 L C -0.140 176.802 176.870 0.119 0.000 1.034 35 L CA -0.868 54.109 54.840 0.228 0.000 0.806 35 L CB 1.534 43.615 42.059 0.036 0.000 1.244 35 L HN 0.550 nan 8.230 nan 0.000 0.447 36 A N 1.196 123.873 122.820 -0.239 0.000 2.539 36 A HA 0.880 5.205 4.320 0.009 0.000 0.296 36 A C -1.589 175.686 177.584 -0.515 0.000 1.073 36 A CA -0.353 51.472 52.037 -0.354 0.000 0.700 36 A CB 1.373 19.912 19.000 -0.768 0.000 1.296 36 A HN 0.439 nan 8.150 nan 0.000 0.405 37 F N -0.060 119.848 119.950 -0.070 0.000 2.613 37 F HA 0.740 5.272 4.527 0.009 0.000 0.314 37 F C 0.693 176.485 175.800 -0.013 0.000 1.075 37 F CA -0.194 57.810 58.000 0.007 0.000 0.945 37 F CB 2.675 41.714 39.000 0.064 0.000 1.310 37 F HN 0.678 nan 8.300 nan 0.000 0.467 38 T N -1.078 113.584 114.554 0.181 0.000 2.924 38 T HA 0.794 5.150 4.350 0.009 0.000 0.291 38 T C -1.395 173.403 174.700 0.162 0.000 1.045 38 T CA -0.734 61.397 62.100 0.051 0.000 1.015 38 T CB 1.954 70.754 68.868 -0.112 0.000 1.103 38 T HN 0.605 nan 8.240 nan 0.000 0.496 39 Y N -1.042 119.251 120.300 -0.011 0.000 2.524 39 Y HA 0.570 5.125 4.550 0.009 0.000 0.347 39 Y C 1.033 176.909 175.900 -0.040 0.000 1.005 39 Y CA -1.352 56.742 58.100 -0.011 0.000 1.025 39 Y CB 1.665 40.111 38.460 -0.022 0.000 1.275 39 Y HN 0.701 nan 8.280 nan 0.000 0.460 40 Q N 1.693 121.468 119.800 -0.041 0.000 2.020 40 Q HA -0.065 4.280 4.340 0.009 0.000 0.198 40 Q C -0.490 175.443 176.000 -0.112 0.000 0.974 40 Q CA 1.630 57.366 55.803 -0.112 0.000 0.829 40 Q CB 0.164 28.869 28.738 -0.056 0.000 0.894 40 Q HN 0.918 nan 8.270 nan 0.000 0.433 41 N N -1.350 117.376 118.700 0.043 0.000 2.405 41 N HA 0.086 4.831 4.740 0.009 0.000 0.285 41 N C -0.469 175.190 175.510 0.249 0.000 1.262 41 N CA -0.522 52.571 53.050 0.072 0.000 0.773 41 N CB 0.542 39.041 38.487 0.020 0.000 1.490 41 N HN -0.171 nan 8.380 nan 0.000 0.486 42 D N -0.193 120.310 120.400 0.171 0.000 2.263 42 D HA -0.139 4.506 4.640 0.009 0.000 0.208 42 D C 0.976 177.294 176.300 0.031 0.000 0.971 42 D CA 0.985 55.078 54.000 0.155 0.000 0.867 42 D CB 0.298 41.147 40.800 0.082 0.000 0.929 42 D HN 0.600 nan 8.370 nan 0.000 0.492 43 K N 0.249 120.664 120.400 0.024 0.000 2.211 43 K HA -0.116 4.209 4.320 0.009 0.000 0.203 43 K C 1.874 178.441 176.600 -0.054 0.000 1.050 43 K CA 0.325 56.598 56.287 -0.023 0.000 0.945 43 K CB 0.105 32.596 32.500 -0.014 0.000 0.732 43 K HN 0.007 nan 8.250 nan 0.000 0.451 44 L N 1.336 122.549 121.223 -0.017 0.000 2.270 44 L HA -0.006 4.339 4.340 0.009 0.000 0.210 44 L C 1.922 178.631 176.870 -0.269 0.000 1.104 44 L CA 1.275 56.077 54.840 -0.064 0.000 0.804 44 L CB -0.348 41.752 42.059 0.069 0.000 0.937 44 L HN 0.036 nan 8.230 nan 0.000 0.450 45 K N -0.512 119.592 120.400 -0.494 0.000 2.056 45 K HA -0.294 4.031 4.320 0.009 0.000 0.225 45 K C 1.854 178.109 176.600 -0.575 0.000 1.053 45 K CA 2.144 57.889 56.287 -0.903 0.000 0.966 45 K CB -0.762 31.276 32.500 -0.770 0.000 0.735 45 K HN 0.485 nan 8.250 nan 0.000 0.455 46 G N 0.173 108.738 108.800 -0.392 0.000 2.422 46 G HA2 -0.260 3.705 3.960 0.009 0.000 0.218 46 G HA3 -0.260 3.705 3.960 0.009 0.000 0.218 46 G C 1.507 176.159 174.900 -0.413 0.000 1.140 46 G CA 0.866 45.763 45.100 -0.338 0.000 0.775 46 G HN 0.364 nan 8.290 nan 0.000 0.545 47 R N -0.210 120.015 120.500 -0.457 0.000 2.073 47 R HA 0.021 4.366 4.340 0.009 0.000 0.229 47 R C 2.582 178.263 176.300 -1.032 0.000 1.120 47 R CA 1.161 56.837 56.100 -0.707 0.000 0.967 47 R CB -0.245 29.767 30.300 -0.480 0.000 0.862 47 R HN 0.237 nan 8.270 nan 0.000 0.436 48 V N 1.467 121.027 119.914 -0.590 0.000 2.307 48 V HA -0.215 3.910 4.120 0.009 0.000 0.245 48 V C 1.994 177.816 176.094 -0.454 0.000 1.045 48 V CA 2.019 64.072 62.300 -0.413 0.000 1.024 48 V CB -0.530 31.178 31.823 -0.192 0.000 0.651 48 V HN 0.414 nan 8.190 nan 0.000 0.449 49 E N -0.092 119.860 120.200 -0.414 0.000 2.130 49 E HA -0.317 4.038 4.350 0.009 0.000 0.196 49 E C 2.243 178.659 176.600 -0.307 0.000 0.998 49 E CA 1.676 57.885 56.400 -0.318 0.000 0.806 49 E CB -0.153 29.382 29.700 -0.275 0.000 0.738 49 E HN 0.719 nan 8.360 nan 0.000 0.459 50 E N 0.051 120.010 120.200 -0.403 0.000 2.047 50 E HA -0.178 4.177 4.350 0.009 0.000 0.191 50 E C 1.803 178.287 176.600 -0.193 0.000 0.987 50 E CA 0.900 57.097 56.400 -0.339 0.000 0.799 50 E CB -0.000 29.415 29.700 -0.475 0.000 0.752 50 E HN 0.131 nan 8.360 nan 0.000 0.449 51 F N 0.990 120.815 119.950 -0.210 0.000 2.102 51 F HA -0.040 4.492 4.527 0.008 0.000 0.298 51 F C 2.515 178.152 175.800 -0.270 0.000 1.105 51 F CA 0.916 58.813 58.000 -0.172 0.000 1.239 51 F CB -1.403 37.495 39.000 -0.170 0.000 0.991 51 F HN 0.106 nan 8.300 nan 0.000 0.474 52 A N 0.254 122.881 122.820 -0.322 0.000 1.917 52 A HA -0.128 4.197 4.320 0.009 0.000 0.219 52 A C 2.497 179.998 177.584 -0.139 0.000 1.182 52 A CA 2.203 53.943 52.037 -0.495 0.000 0.633 52 A CB -1.333 17.321 19.000 -0.577 0.000 0.819 52 A HN 0.314 nan 8.150 nan 0.000 0.448 53 A N -0.704 122.049 122.820 -0.111 0.000 1.883 53 A HA -0.246 4.079 4.320 0.009 0.000 0.217 53 A C 2.080 179.646 177.584 -0.029 0.000 1.186 53 A CA 1.680 53.684 52.037 -0.054 0.000 0.624 53 A CB -0.664 18.298 19.000 -0.064 0.000 0.822 53 A HN 0.667 nan 8.150 nan 0.000 0.444 54 Q N -0.776 119.017 119.800 -0.013 0.000 2.297 54 Q HA -0.043 4.302 4.340 0.009 0.000 0.208 54 Q C 0.727 176.664 176.000 -0.105 0.000 0.981 54 Q CA 0.866 56.668 55.803 -0.002 0.000 0.876 54 Q CB -0.237 28.543 28.738 0.069 0.000 0.921 54 Q HN 0.657 nan 8.270 nan 0.000 0.446 55 L N -0.407 120.715 121.223 -0.167 0.000 2.984 55 L HA 0.300 4.645 4.340 0.009 0.000 0.246 55 L C 0.725 177.465 176.870 -0.217 0.000 1.268 55 L CA -0.152 54.396 54.840 -0.486 0.000 1.054 55 L CB 0.151 42.039 42.059 -0.286 0.000 1.393 55 L HN 0.222 nan 8.230 nan 0.000 0.532 56 G N 0.306 109.082 108.800 -0.041 0.000 2.225 56 G HA2 -0.302 3.664 3.960 0.009 0.000 0.267 56 G HA3 -0.302 3.664 3.960 0.009 0.000 0.267 56 G C 0.196 175.169 174.900 0.121 0.000 1.024 56 G CA 0.737 45.887 45.100 0.085 0.000 0.784 56 G HN 0.423 nan 8.290 nan 0.000 0.507 57 S N -0.465 115.305 115.700 0.115 0.000 2.532 57 S HA 0.597 5.072 4.470 0.009 0.000 0.301 57 S C 0.397 175.041 174.600 0.073 0.000 1.083 57 S CA 0.201 58.493 58.200 0.155 0.000 1.025 57 S CB 1.465 64.867 63.200 0.336 0.000 1.056 57 S HN 0.512 nan 8.310 nan 0.000 0.494 58 D N 2.410 122.839 120.400 0.047 0.000 2.540 58 D HA 0.163 4.808 4.640 0.009 0.000 0.229 58 D C -0.148 176.137 176.300 -0.024 0.000 1.250 58 D CA -0.102 53.899 54.000 0.000 0.000 0.817 58 D CB -0.322 40.474 40.800 -0.006 0.000 1.060 58 D HN 0.465 nan 8.370 nan 0.000 0.508 59 I N 1.132 121.687 120.570 -0.025 0.000 2.291 59 I HA 0.330 4.505 4.170 0.009 0.000 0.290 59 I C -0.658 175.471 176.117 0.021 0.000 1.050 59 I CA -0.867 60.370 61.300 -0.106 0.000 1.245 59 I CB 1.560 39.349 38.000 -0.352 0.000 1.405 59 I HN -0.243 nan 8.210 nan 0.000 0.478 60 V N 7.970 127.895 119.914 0.020 0.000 2.439 60 V HA 0.403 4.528 4.120 0.009 0.000 0.277 60 V C -0.179 176.007 176.094 0.153 0.000 1.008 60 V CA -0.316 62.051 62.300 0.112 0.000 0.846 60 V CB 1.607 33.445 31.823 0.025 0.000 1.031 60 V HN 0.520 nan 8.190 nan 0.000 0.441 61 L N 3.195 124.484 121.223 0.109 0.000 2.334 61 L HA 0.623 4.968 4.340 0.009 0.000 0.273 61 L C 0.092 176.817 176.870 -0.241 0.000 1.013 61 L CA -0.507 54.325 54.840 -0.013 0.000 0.816 61 L CB 1.854 43.820 42.059 -0.155 0.000 1.278 61 L HN 0.530 nan 8.230 nan 0.000 0.431 62 Q N 1.465 120.979 119.800 -0.477 0.000 2.259 62 Q HA 0.417 4.762 4.340 0.009 0.000 0.246 62 Q C -1.416 174.266 176.000 -0.531 0.000 0.920 62 Q CA -0.241 54.959 55.803 -1.006 0.000 0.895 62 Q CB 1.818 30.048 28.738 -0.847 0.000 1.220 62 Q HN 0.753 nan 8.270 nan 0.000 0.439 63 C N 3.735 122.745 119.300 -0.482 0.000 2.947 63 C HA 0.295 4.760 4.460 0.009 0.000 0.401 63 C C -1.703 173.157 174.990 -0.216 0.000 1.019 63 C CA -0.709 58.129 59.018 -0.300 0.000 1.230 63 C CB 1.459 29.021 27.740 -0.296 0.000 1.644 63 C HN 0.926 nan 8.230 nan 0.000 0.523 64 D N 3.501 123.808 120.400 -0.156 0.000 2.392 64 D HA 0.255 4.900 4.640 0.009 0.000 0.228 64 D C 1.255 177.522 176.300 -0.053 0.000 1.074 64 D CA -0.075 53.864 54.000 -0.102 0.000 0.838 64 D CB 1.991 42.738 40.800 -0.090 0.000 1.067 64 D HN 0.683 nan 8.370 nan 0.000 0.511 65 V N 2.431 122.330 119.914 -0.024 0.000 3.078 65 V HA -0.043 4.082 4.120 0.009 0.000 0.265 65 V C 1.839 177.983 176.094 0.082 0.000 1.122 65 V CA 1.502 63.827 62.300 0.041 0.000 1.141 65 V CB -0.730 31.146 31.823 0.088 0.000 0.735 65 V HN 0.487 nan 8.190 nan 0.000 0.498 66 A N -0.435 122.413 122.820 0.046 0.000 2.119 66 A HA 0.065 4.390 4.320 0.009 0.000 0.217 66 A C 1.168 178.783 177.584 0.052 0.000 1.153 66 A CA 0.745 52.818 52.037 0.060 0.000 0.692 66 A CB -0.229 18.786 19.000 0.025 0.000 0.799 66 A HN 0.564 nan 8.150 nan 0.000 0.458 67 E N 0.403 120.623 120.200 0.034 0.000 2.129 67 E HA 0.221 4.576 4.350 0.009 0.000 0.268 67 E C -0.514 176.111 176.600 0.043 0.000 0.900 67 E CA -0.471 55.945 56.400 0.027 0.000 0.755 67 E CB 1.235 30.933 29.700 -0.003 0.000 1.117 67 E HN 0.169 nan 8.360 nan 0.000 0.410 68 D N 2.583 123.021 120.400 0.063 0.000 2.133 68 D HA -0.189 4.456 4.640 0.009 0.000 0.195 68 D C 1.577 177.909 176.300 0.053 0.000 0.997 68 D CA 1.702 55.751 54.000 0.081 0.000 0.840 68 D CB 0.215 41.065 40.800 0.082 0.000 0.947 68 D HN 0.544 nan 8.370 nan 0.000 0.452 69 A N 0.140 122.978 122.820 0.030 0.000 1.930 69 A HA -0.152 4.173 4.320 0.009 0.000 0.217 69 A C 2.279 179.862 177.584 -0.002 0.000 1.175 69 A CA 1.976 54.023 52.037 0.017 0.000 0.627 69 A CB -0.662 18.342 19.000 0.008 0.000 0.815 69 A HN 0.238 nan 8.150 nan 0.000 0.443 70 S N -0.522 115.166 115.700 -0.020 0.000 2.402 70 S HA -0.095 4.380 4.470 0.009 0.000 0.229 70 S C 1.870 176.420 174.600 -0.083 0.000 1.021 70 S CA 1.308 59.471 58.200 -0.061 0.000 0.974 70 S CB -0.521 62.634 63.200 -0.075 0.000 0.800 70 S HN 0.490 nan 8.310 nan 0.000 0.484 71 I N 1.304 121.850 120.570 -0.040 0.000 2.163 71 I HA -0.125 4.050 4.170 0.009 0.000 0.240 71 I C 2.188 178.322 176.117 0.029 0.000 1.081 71 I CA 1.388 62.664 61.300 -0.039 0.000 1.353 71 I CB -0.412 37.627 38.000 0.064 0.000 1.054 71 I HN 0.227 nan 8.210 nan 0.000 0.407 72 D N 0.415 120.865 120.400 0.082 0.000 2.123 72 D HA -0.156 4.489 4.640 0.009 0.000 0.196 72 D C 2.214 178.558 176.300 0.074 0.000 0.992 72 D CA 1.558 55.629 54.000 0.118 0.000 0.833 72 D CB -0.394 40.454 40.800 0.080 0.000 0.954 72 D HN 0.244 nan 8.370 nan 0.000 0.455 73 T N 0.967 115.526 114.554 0.009 0.000 2.777 73 T HA -0.126 4.229 4.350 0.009 0.000 0.266 73 T C 1.825 176.488 174.700 -0.061 0.000 1.040 73 T CA 0.749 62.838 62.100 -0.020 0.000 1.141 73 T CB -0.135 68.710 68.868 -0.038 0.000 0.868 73 T HN 0.107 nan 8.240 nan 0.000 0.444 74 M N 0.431 119.945 119.600 -0.143 0.000 2.080 74 M HA -0.084 4.401 4.480 0.009 0.000 0.260 74 M C 1.586 177.731 176.300 -0.258 0.000 1.068 74 M CA 1.852 56.989 55.300 -0.272 0.000 1.109 74 M CB -0.699 31.633 32.600 -0.447 0.000 1.342 74 M HN 0.237 nan 8.290 nan 0.000 0.405 75 F N 0.356 120.268 119.950 -0.063 0.000 2.407 75 F HA 0.018 4.550 4.527 0.008 0.000 0.299 75 F C 2.518 178.305 175.800 -0.022 0.000 1.097 75 F CA 0.960 58.934 58.000 -0.043 0.000 1.422 75 F CB -1.138 37.866 39.000 0.006 0.000 1.067 75 F HN 0.238 nan 8.300 nan 0.000 0.539 76 A N -0.059 122.839 122.820 0.130 0.000 1.855 76 A HA -0.115 4.210 4.320 0.009 0.000 0.215 76 A C 2.279 179.887 177.584 0.040 0.000 1.191 76 A CA 1.385 53.471 52.037 0.081 0.000 0.613 76 A CB -0.487 18.542 19.000 0.048 0.000 0.829 76 A HN 0.188 nan 8.150 nan 0.000 0.442 77 E N -0.258 119.939 120.200 -0.006 0.000 2.038 77 E HA -0.204 4.151 4.350 0.009 0.000 0.195 77 E C 2.004 178.572 176.600 -0.053 0.000 1.000 77 E CA 1.324 57.701 56.400 -0.039 0.000 0.803 77 E CB -0.742 28.913 29.700 -0.075 0.000 0.750 77 E HN 0.490 nan 8.360 nan 0.000 0.448 78 L N 0.962 122.139 121.223 -0.077 0.000 2.079 78 L HA -0.067 4.278 4.340 0.009 0.000 0.210 78 L C 2.151 179.019 176.870 -0.004 0.000 1.081 78 L CA 2.117 56.884 54.840 -0.122 0.000 0.752 78 L CB -0.755 41.213 42.059 -0.152 0.000 0.896 78 L HN 0.166 nan 8.230 nan 0.000 0.433 79 G N -1.238 107.611 108.800 0.081 0.000 2.498 79 G HA2 -0.238 3.728 3.960 0.009 0.000 0.219 79 G HA3 -0.238 3.728 3.960 0.009 0.000 0.219 79 G C 1.651 176.613 174.900 0.103 0.000 1.119 79 G CA 0.693 45.871 45.100 0.130 0.000 0.766 79 G HN 0.409 nan 8.290 nan 0.000 0.552 80 K N -0.253 120.180 120.400 0.055 0.000 2.155 80 K HA 0.032 4.357 4.320 0.009 0.000 0.203 80 K C 2.548 179.184 176.600 0.060 0.000 1.052 80 K CA 1.286 57.600 56.287 0.045 0.000 0.948 80 K CB 0.077 32.586 32.500 0.014 0.000 0.728 80 K HN 0.372 nan 8.250 nan 0.000 0.448 81 V N -3.355 116.585 119.914 0.044 0.000 2.795 81 V HA 0.123 4.249 4.120 0.009 0.000 0.243 81 V C 0.135 176.425 176.094 0.326 0.000 1.069 81 V CA -0.021 62.330 62.300 0.086 0.000 1.089 81 V CB -0.089 31.676 31.823 -0.097 0.000 0.756 81 V HN 0.161 nan 8.190 nan 0.000 0.471 82 W N 2.213 123.526 121.300 0.022 0.000 2.485 82 W HA 0.571 5.236 4.660 0.008 0.000 0.297 82 W C -2.329 174.246 176.519 0.094 0.000 0.999 82 W CA -2.906 54.470 57.345 0.052 0.000 1.512 82 W CB 0.769 30.230 29.460 0.003 0.000 1.322 82 W HN 0.141 nan 8.180 nan 0.000 0.419 83 P HA -0.083 nan 4.420 nan 0.000 0.225 83 P C 0.242 177.679 177.300 0.228 0.000 1.156 83 P CA 1.281 64.506 63.100 0.208 0.000 0.787 83 P CB 0.870 32.653 31.700 0.138 0.000 0.802 84 K N 0.018 120.563 120.400 0.243 0.000 2.501 84 K HA 0.473 4.798 4.320 0.009 0.000 0.252 84 K C -0.429 176.339 176.600 0.280 0.000 0.934 84 K CA -0.590 55.825 56.287 0.213 0.000 0.797 84 K CB 2.381 34.925 32.500 0.073 0.000 1.270 84 K HN -0.048 nan 8.250 nan 0.000 0.431 85 F N -1.140 118.803 119.950 -0.011 0.000 2.824 85 F HA 0.528 5.060 4.527 0.008 0.000 0.330 85 F C -0.241 175.518 175.800 -0.069 0.000 1.175 85 F CA -1.094 56.845 58.000 -0.101 0.000 0.974 85 F CB 0.869 39.881 39.000 0.019 0.000 1.430 85 F HN 0.302 nan 8.300 nan 0.000 0.507 86 D N 0.152 120.464 120.400 -0.147 0.000 2.462 86 D HA 0.456 5.101 4.640 0.009 0.000 0.221 86 D C 0.488 176.673 176.300 -0.192 0.000 1.173 86 D CA 0.708 54.585 54.000 -0.205 0.000 0.831 86 D CB 0.893 41.623 40.800 -0.117 0.000 1.001 86 D HN 1.070 nan 8.370 nan 0.000 0.499 87 G N 1.385 110.032 108.800 -0.255 0.000 2.354 87 G HA2 0.187 4.152 3.960 0.009 0.000 0.582 87 G HA3 0.187 4.152 3.960 0.009 0.000 0.582 87 G C -1.349 173.753 174.900 0.336 0.000 1.316 87 G CA -0.939 44.097 45.100 -0.107 0.000 0.995 87 G HN 0.129 nan 8.290 nan 0.000 0.573 88 F N -2.117 117.984 119.950 0.252 0.000 2.662 88 F HA 0.858 5.390 4.527 0.008 0.000 0.312 88 F C -0.762 175.195 175.800 0.261 0.000 1.113 88 F CA -1.660 56.539 58.000 0.331 0.000 0.951 88 F CB 1.620 40.893 39.000 0.455 0.000 1.344 88 F HN 0.556 nan 8.300 nan 0.000 0.462 89 V N 1.994 122.211 119.914 0.505 0.000 2.409 89 V HA 0.266 4.391 4.120 0.009 0.000 0.291 89 V C -0.751 175.626 176.094 0.471 0.000 1.020 89 V CA -0.486 62.024 62.300 0.350 0.000 0.848 89 V CB 1.044 32.986 31.823 0.199 0.000 0.990 89 V HN 0.937 nan 8.190 nan 0.000 0.430 90 H N 4.102 123.379 119.070 0.344 0.000 2.640 90 H HA 0.407 4.968 4.556 0.008 0.000 0.297 90 H C -0.404 174.967 175.328 0.072 0.000 1.073 90 H CA 0.026 56.232 56.048 0.265 0.000 1.305 90 H CB 1.478 31.405 29.762 0.276 0.000 1.404 90 H HN 0.611 nan 8.280 nan 0.000 0.459 91 S N 7.122 122.701 115.700 -0.202 0.000 2.300 91 S HA 0.374 4.849 4.470 0.009 0.000 0.172 91 S C -0.898 173.584 174.600 -0.197 0.000 1.484 91 S CA -0.542 57.573 58.200 -0.143 0.000 1.265 91 S CB -0.700 62.497 63.200 -0.006 0.000 1.313 91 S HN 0.611 nan 8.310 nan 0.000 0.387 92 I N 1.529 121.863 120.570 -0.393 0.000 2.569 92 I HA 0.702 4.878 4.170 0.009 0.000 0.290 92 I C 0.090 176.141 176.117 -0.111 0.000 1.088 92 I CA -0.642 60.517 61.300 -0.235 0.000 1.047 92 I CB 2.382 40.206 38.000 -0.293 0.000 1.237 92 I HN 0.500 nan 8.210 nan 0.000 0.421 93 G N 4.996 113.803 108.800 0.011 0.000 2.759 93 G HA2 0.695 4.660 3.960 0.009 0.000 0.297 93 G HA3 0.695 4.660 3.960 0.009 0.000 0.297 93 G C -2.168 172.827 174.900 0.158 0.000 1.434 93 G CA -0.420 44.721 45.100 0.068 0.000 0.980 93 G HN 0.371 nan 8.290 nan 0.000 0.531 94 F N 1.163 121.095 119.950 -0.029 0.000 2.628 94 F HA 0.799 5.331 4.527 0.009 0.000 0.309 94 F C -0.973 174.801 175.800 -0.042 0.000 1.108 94 F CA -0.525 57.457 58.000 -0.030 0.000 0.971 94 F CB 2.126 41.120 39.000 -0.010 0.000 1.279 94 F HN 1.015 nan 8.300 nan 0.000 0.441 95 A N 5.111 127.251 122.820 -1.133 0.000 2.488 95 A HA 0.773 5.098 4.320 0.009 0.000 0.298 95 A C -3.103 173.782 177.584 -1.165 0.000 1.044 95 A CA -1.775 49.728 52.037 -0.891 0.000 0.693 95 A CB 1.431 20.157 19.000 -0.457 0.000 1.272 95 A HN 0.421 nan 8.150 nan 0.000 0.402 96 P HA 0.103 nan 4.420 nan 0.000 0.262 96 P C 1.365 178.519 177.300 -0.244 0.000 1.182 96 P CA 0.961 63.863 63.100 -0.331 0.000 0.761 96 P CB 0.851 32.501 31.700 -0.083 0.000 0.795 97 G N 3.854 112.564 108.800 -0.149 0.000 2.507 97 G HA2 -0.300 3.665 3.960 0.009 0.000 0.221 97 G HA3 -0.300 3.665 3.960 0.009 0.000 0.221 97 G C 1.105 175.973 174.900 -0.053 0.000 1.119 97 G CA 0.843 45.891 45.100 -0.087 0.000 0.751 97 G HN 0.612 nan 8.290 nan 0.000 0.574 98 D N -0.142 120.238 120.400 -0.034 0.000 2.263 98 D HA -0.128 4.517 4.640 0.009 0.000 0.208 98 D C 1.879 178.169 176.300 -0.018 0.000 0.971 98 D CA 0.783 54.774 54.000 -0.015 0.000 0.867 98 D CB -0.279 40.520 40.800 -0.003 0.000 0.929 98 D HN 0.245 nan 8.370 nan 0.000 0.492 99 Q N 0.096 119.872 119.800 -0.040 0.000 2.297 99 Q HA 0.097 4.442 4.340 0.009 0.000 0.204 99 Q C 1.769 177.762 176.000 -0.012 0.000 0.962 99 Q CA 0.417 56.206 55.803 -0.024 0.000 0.879 99 Q CB 0.111 28.814 28.738 -0.058 0.000 0.947 99 Q HN 0.492 nan 8.270 nan 0.000 0.462 100 L N 0.723 121.924 121.223 -0.038 0.000 2.912 100 L HA 0.292 4.637 4.340 0.009 0.000 0.240 100 L C -0.348 176.531 176.870 0.014 0.000 1.262 100 L CA -0.325 54.501 54.840 -0.023 0.000 1.058 100 L CB 0.137 42.157 42.059 -0.065 0.000 1.383 100 L HN -0.121 nan 8.230 nan 0.000 0.512 101 D N 0.201 120.616 120.400 0.025 0.000 2.855 101 D HA 0.586 5.231 4.640 0.009 0.000 0.241 101 D C 0.224 176.549 176.300 0.042 0.000 1.277 101 D CA 0.561 54.581 54.000 0.033 0.000 0.918 101 D CB 1.753 42.565 40.800 0.020 0.000 1.462 101 D HN 0.200 nan 8.370 nan 0.000 0.559 102 G N 3.123 111.955 108.800 0.053 0.000 2.587 102 G HA2 -0.112 3.853 3.960 0.009 0.000 0.212 102 G HA3 -0.112 3.853 3.960 0.009 0.000 0.212 102 G C -0.493 174.455 174.900 0.080 0.000 1.327 102 G CA -0.373 44.760 45.100 0.055 0.000 0.898 102 G HN 0.718 nan 8.290 nan 0.000 0.551 103 D N -0.132 120.309 120.400 0.069 0.000 2.531 103 D HA 0.056 4.701 4.640 0.009 0.000 0.239 103 D C 1.309 177.675 176.300 0.110 0.000 1.144 103 D CA 0.469 54.522 54.000 0.087 0.000 0.869 103 D CB 0.457 41.287 40.800 0.050 0.000 1.160 103 D HN 0.554 nan 8.370 nan 0.000 0.484 104 Y N 4.545 124.869 120.300 0.040 0.000 2.145 104 Y HA -0.215 4.339 4.550 0.006 0.000 0.286 104 Y C 1.835 177.761 175.900 0.043 0.000 1.145 104 Y CA 1.406 59.533 58.100 0.045 0.000 1.148 104 Y CB -0.375 38.121 38.460 0.060 0.000 0.981 104 Y HN 0.314 nan 8.280 nan 0.000 0.507 105 V N 1.241 121.032 119.914 -0.205 0.000 2.407 105 V HA -0.306 3.819 4.120 0.009 0.000 0.248 105 V C 2.078 178.044 176.094 -0.214 0.000 1.055 105 V CA 2.146 64.270 62.300 -0.293 0.000 1.049 105 V CB -0.715 31.056 31.823 -0.087 0.000 0.662 105 V HN 0.457 nan 8.190 nan 0.000 0.455 106 N N 0.332 118.965 118.700 -0.112 0.000 2.216 106 N HA -0.016 4.729 4.740 0.009 0.000 0.183 106 N C 1.812 177.277 175.510 -0.076 0.000 1.017 106 N CA 1.527 54.534 53.050 -0.073 0.000 0.861 106 N CB -0.316 38.154 38.487 -0.029 0.000 0.986 106 N HN 0.479 nan 8.380 nan 0.000 0.428 107 A N 0.540 123.315 122.820 -0.074 0.000 1.970 107 A HA 0.064 4.389 4.320 0.009 0.000 0.216 107 A C 1.123 178.669 177.584 -0.062 0.000 1.170 107 A CA 0.095 52.106 52.037 -0.043 0.000 0.645 107 A CB -0.335 18.668 19.000 0.005 0.000 0.816 107 A HN 0.094 nan 8.150 nan 0.000 0.447 108 V N 1.953 121.774 119.914 -0.155 0.000 2.655 108 V HA 0.416 4.542 4.120 0.009 0.000 0.300 108 V C 0.518 176.574 176.094 -0.063 0.000 1.044 108 V CA 0.914 63.145 62.300 -0.114 0.000 1.095 108 V CB 0.946 32.605 31.823 -0.274 0.000 0.952 108 V HN 0.694 nan 8.190 nan 0.000 0.485 109 T N 3.261 117.823 114.554 0.012 0.000 2.901 109 T HA 0.424 4.779 4.350 0.009 0.000 0.293 109 T C 0.821 175.553 174.700 0.053 0.000 1.084 109 T CA -0.470 61.635 62.100 0.009 0.000 1.008 109 T CB 1.544 70.422 68.868 0.015 0.000 1.170 109 T HN 0.617 nan 8.240 nan 0.000 0.509 110 R N 0.011 120.517 120.500 0.010 0.000 2.073 110 R HA -0.102 4.243 4.340 0.009 0.000 0.234 110 R C 1.973 178.333 176.300 0.100 0.000 1.134 110 R CA 1.494 57.598 56.100 0.007 0.000 0.952 110 R CB -0.207 30.070 30.300 -0.039 0.000 0.850 110 R HN 0.686 nan 8.270 nan 0.000 0.433 111 E N -0.445 119.803 120.200 0.081 0.000 2.072 111 E HA -0.084 4.271 4.350 0.009 0.000 0.191 111 E C 1.845 178.523 176.600 0.130 0.000 0.985 111 E CA 1.390 57.848 56.400 0.096 0.000 0.801 111 E CB -0.502 29.238 29.700 0.066 0.000 0.750 111 E HN 0.549 nan 8.360 nan 0.000 0.452 112 G N 0.308 109.178 108.800 0.116 0.000 2.440 112 G HA2 -0.282 3.683 3.960 0.009 0.000 0.218 112 G HA3 -0.282 3.683 3.960 0.009 0.000 0.218 112 G C 1.563 176.562 174.900 0.166 0.000 1.154 112 G CA 0.739 45.899 45.100 0.100 0.000 0.767 112 G HN 0.318 nan 8.290 nan 0.000 0.552 113 F N 1.606 121.601 119.950 0.076 0.000 2.134 113 F HA 0.012 4.545 4.527 0.009 0.000 0.299 113 F C 2.537 178.451 175.800 0.189 0.000 1.097 113 F CA 2.019 60.109 58.000 0.150 0.000 1.264 113 F CB -0.209 38.840 39.000 0.081 0.000 1.001 113 F HN 0.155 nan 8.300 nan 0.000 0.479 114 K N 0.531 121.181 120.400 0.417 0.000 2.026 114 K HA -0.177 4.148 4.320 0.009 0.000 0.208 114 K C 2.124 178.829 176.600 0.175 0.000 1.048 114 K CA 2.210 58.663 56.287 0.277 0.000 0.929 114 K CB -0.389 32.230 32.500 0.198 0.000 0.713 114 K HN 0.418 nan 8.250 nan 0.000 0.439 115 I N 0.958 121.622 120.570 0.157 0.000 2.163 115 I HA -0.252 3.923 4.170 0.009 0.000 0.240 115 I C 2.525 178.719 176.117 0.129 0.000 1.081 115 I CA 1.202 62.595 61.300 0.155 0.000 1.353 115 I CB -0.433 37.675 38.000 0.180 0.000 1.054 115 I HN 0.276 nan 8.210 nan 0.000 0.407 116 A N 0.407 123.253 122.820 0.044 0.000 1.892 116 A HA -0.312 4.013 4.320 0.009 0.000 0.218 116 A C 2.110 179.642 177.584 -0.086 0.000 1.188 116 A CA 2.303 54.298 52.037 -0.070 0.000 0.631 116 A CB -1.188 17.709 19.000 -0.172 0.000 0.822 116 A HN 0.467 nan 8.150 nan 0.000 0.447 117 H N -1.128 117.854 119.070 -0.147 0.000 2.357 117 H HA -0.059 4.502 4.556 0.008 0.000 0.301 117 H C 1.986 177.346 175.328 0.052 0.000 1.082 117 H CA 1.637 57.620 56.048 -0.108 0.000 1.342 117 H CB -0.233 29.392 29.762 -0.229 0.000 1.389 117 H HN 0.654 nan 8.280 nan 0.000 0.511 118 D N -0.059 120.459 120.400 0.197 0.000 2.084 118 D HA -0.125 4.520 4.640 0.009 0.000 0.194 118 D C 1.869 178.319 176.300 0.249 0.000 0.990 118 D CA 1.065 55.196 54.000 0.217 0.000 0.826 118 D CB -0.020 40.869 40.800 0.148 0.000 0.971 118 D HN 0.113 nan 8.370 nan 0.000 0.453 119 I N 0.319 121.012 120.570 0.205 0.000 2.286 119 I HA -0.102 4.073 4.170 0.009 0.000 0.245 119 I C 2.298 178.545 176.117 0.216 0.000 1.104 119 I CA 0.952 62.378 61.300 0.211 0.000 1.397 119 I CB -1.213 36.926 38.000 0.231 0.000 1.072 119 I HN 0.004 nan 8.210 nan 0.000 0.417 120 S N -0.483 115.311 115.700 0.158 0.000 2.470 120 S HA -0.024 4.452 4.470 0.009 0.000 0.225 120 S C 2.006 176.708 174.600 0.170 0.000 1.006 120 S CA 1.071 59.353 58.200 0.136 0.000 0.934 120 S CB 0.255 63.463 63.200 0.015 0.000 0.778 120 S HN 0.467 nan 8.310 nan 0.000 0.517 121 S N -0.546 115.251 115.700 0.162 0.000 3.039 121 S HA 0.163 4.638 4.470 0.009 0.000 0.251 121 S C 1.469 176.184 174.600 0.192 0.000 1.064 121 S CA -0.341 57.954 58.200 0.158 0.000 0.822 121 S CB -0.644 62.627 63.200 0.119 0.000 0.802 121 S HN 0.418 nan 8.310 nan 0.000 0.519 122 Y N 3.428 123.811 120.300 0.138 0.000 2.224 122 Y HA -0.113 4.442 4.550 0.008 0.000 0.289 122 Y C 2.533 178.520 175.900 0.144 0.000 1.146 122 Y CA 2.240 60.416 58.100 0.126 0.000 1.182 122 Y CB -0.608 37.917 38.460 0.108 0.000 0.983 122 Y HN 0.485 nan 8.280 nan 0.000 0.524 123 S N -0.242 115.559 115.700 0.168 0.000 2.402 123 S HA -0.277 4.198 4.470 0.009 0.000 0.233 123 S C 1.934 176.590 174.600 0.093 0.000 1.030 123 S CA 1.278 59.578 58.200 0.166 0.000 1.003 123 S CB -1.367 62.040 63.200 0.346 0.000 0.813 123 S HN 0.495 nan 8.310 nan 0.000 0.477 124 F N 2.221 122.002 119.950 -0.283 0.000 2.075 124 F HA 0.020 4.551 4.527 0.008 0.000 0.297 124 F C 2.487 178.198 175.800 -0.148 0.000 1.113 124 F CA 1.067 58.800 58.000 -0.445 0.000 1.218 124 F CB -0.997 37.633 39.000 -0.616 0.000 0.984 124 F HN 0.173 nan 8.300 nan 0.000 0.472 125 V N 0.323 120.051 119.914 -0.309 0.000 2.667 125 V HA -0.074 4.051 4.120 0.009 0.000 0.252 125 V C 2.415 178.297 176.094 -0.354 0.000 1.065 125 V CA 1.505 63.573 62.300 -0.388 0.000 1.083 125 V CB -0.802 30.834 31.823 -0.311 0.000 0.692 125 V HN 0.422 nan 8.190 nan 0.000 0.468 126 A N -0.252 122.271 122.820 -0.495 0.000 1.902 126 A HA -0.217 4.108 4.320 0.009 0.000 0.217 126 A C 2.172 179.722 177.584 -0.057 0.000 1.181 126 A CA 2.282 54.142 52.037 -0.295 0.000 0.623 126 A CB -0.440 18.435 19.000 -0.208 0.000 0.818 126 A HN 0.565 nan 8.150 nan 0.000 0.443 127 M N -0.659 118.931 119.600 -0.016 0.000 2.200 127 M HA -0.066 4.419 4.480 0.009 0.000 0.265 127 M C 2.537 178.861 176.300 0.039 0.000 1.066 127 M CA 1.241 56.577 55.300 0.059 0.000 1.127 127 M CB -0.451 32.052 32.600 -0.161 0.000 1.379 127 M HN 0.453 nan 8.290 nan 0.000 0.420 128 A N 0.906 123.777 122.820 0.086 0.000 1.902 128 A HA -0.210 4.115 4.320 0.009 0.000 0.217 128 A C 2.206 179.756 177.584 -0.056 0.000 1.181 128 A CA 2.035 54.110 52.037 0.062 0.000 0.623 128 A CB -0.706 18.221 19.000 -0.123 0.000 0.818 128 A HN 0.469 nan 8.150 nan 0.000 0.443 129 K N -0.264 120.094 120.400 -0.070 0.000 2.057 129 K HA -0.103 4.222 4.320 0.009 0.000 0.207 129 K C 2.049 178.616 176.600 -0.055 0.000 1.049 129 K CA 1.339 57.593 56.287 -0.055 0.000 0.931 129 K CB -0.336 32.145 32.500 -0.032 0.000 0.714 129 K HN 0.355 nan 8.250 nan 0.000 0.440 130 A N 0.570 123.361 122.820 -0.049 0.000 2.067 130 A HA -0.120 4.205 4.320 0.009 0.000 0.219 130 A C 2.187 179.623 177.584 -0.246 0.000 1.158 130 A CA 1.350 53.356 52.037 -0.052 0.000 0.661 130 A CB -0.584 18.492 19.000 0.126 0.000 0.801 130 A HN 0.704 nan 8.150 nan 0.000 0.452 131 C N -3.082 115.956 119.300 -0.438 0.000 3.243 131 C HA 0.489 4.954 4.460 0.009 0.000 0.286 131 C C 2.014 176.870 174.990 -0.224 0.000 1.373 131 C CA -0.119 58.592 59.018 -0.510 0.000 1.749 131 C CB -1.059 26.096 27.740 -0.975 0.000 2.313 131 C HN 0.592 nan 8.230 nan 0.000 0.644 132 R N 2.688 123.091 120.500 -0.161 0.000 2.119 132 R HA -0.192 4.153 4.340 0.009 0.000 0.246 132 R C 2.248 178.485 176.300 -0.105 0.000 1.146 132 R CA 2.525 58.552 56.100 -0.122 0.000 0.962 132 R CB -0.186 30.060 30.300 -0.090 0.000 0.863 132 R HN 0.772 nan 8.270 nan 0.000 0.442 133 S N -0.757 114.898 115.700 -0.075 0.000 2.522 133 S HA -0.045 4.430 4.470 0.009 0.000 0.227 133 S C 1.703 176.283 174.600 -0.033 0.000 0.986 133 S CA 0.633 58.805 58.200 -0.047 0.000 0.929 133 S CB 0.038 63.224 63.200 -0.022 0.000 0.769 133 S HN 0.318 nan 8.310 nan 0.000 0.529 134 M N 1.019 120.603 119.600 -0.027 0.000 2.556 134 M HA 0.324 4.809 4.480 0.009 0.000 0.245 134 M C -0.239 176.013 176.300 -0.080 0.000 1.128 134 M CA 0.251 55.579 55.300 0.047 0.000 1.069 134 M CB -0.263 32.486 32.600 0.248 0.000 1.469 134 M HN 0.202 nan 8.290 nan 0.000 0.494 135 L N 1.373 122.468 121.223 -0.213 0.000 2.349 135 L HA 0.218 4.563 4.340 0.009 0.000 0.275 135 L C 0.236 176.985 176.870 -0.201 0.000 1.115 135 L CA -0.562 54.080 54.840 -0.331 0.000 0.820 135 L CB 0.153 42.010 42.059 -0.337 0.000 1.135 135 L HN 0.130 nan 8.230 nan 0.000 0.445 136 N N 2.835 121.414 118.700 -0.203 0.000 2.483 136 N HA 0.299 5.044 4.740 0.009 0.000 0.269 136 N C -2.385 173.046 175.510 -0.131 0.000 1.209 136 N CA -1.536 51.435 53.050 -0.133 0.000 0.969 136 N CB 0.544 38.960 38.487 -0.119 0.000 1.173 136 N HN 0.258 nan 8.380 nan 0.000 0.475 137 P HA 0.102 nan 4.420 nan 0.000 0.268 137 P C 0.668 177.911 177.300 -0.096 0.000 1.204 137 P CA 0.655 63.701 63.100 -0.090 0.000 0.768 137 P CB 0.428 32.087 31.700 -0.068 0.000 0.842 138 G N 1.220 109.960 108.800 -0.100 0.000 2.175 138 G HA2 -0.222 3.743 3.960 0.009 0.000 0.244 138 G HA3 -0.222 3.743 3.960 0.009 0.000 0.244 138 G C 0.507 175.336 174.900 -0.119 0.000 0.982 138 G CA -0.082 44.959 45.100 -0.099 0.000 0.641 138 G HN 0.561 nan 8.290 nan 0.000 0.527 139 S N 0.073 115.685 115.700 -0.146 0.000 2.589 139 S HA 0.663 5.138 4.470 0.009 0.000 0.265 139 S C 0.507 175.006 174.600 -0.169 0.000 1.342 139 S CA 0.612 58.706 58.200 -0.177 0.000 1.005 139 S CB 1.454 64.507 63.200 -0.246 0.000 0.909 139 S HN 1.764 nan 8.310 nan 0.000 0.555 140 A N 1.678 124.394 122.820 -0.174 0.000 2.427 140 A HA 0.695 5.020 4.320 0.009 0.000 0.298 140 A C -1.180 176.279 177.584 -0.208 0.000 1.036 140 A CA -0.700 51.237 52.037 -0.167 0.000 0.701 140 A CB 0.779 19.699 19.000 -0.134 0.000 1.250 140 A HN 0.680 nan 8.150 nan 0.000 0.412 141 L N 2.010 123.094 121.223 -0.232 0.000 2.334 141 L HA 0.786 5.131 4.340 0.009 0.000 0.276 141 L C -0.868 175.971 176.870 -0.051 0.000 1.014 141 L CA -0.926 53.726 54.840 -0.314 0.000 0.815 141 L CB 1.768 43.520 42.059 -0.512 0.000 1.268 141 L HN 0.677 nan 8.230 nan 0.000 0.428 142 L N 1.605 122.838 121.223 0.016 0.000 2.431 142 L HA 0.722 5.067 4.340 0.009 0.000 0.266 142 L C -0.534 176.332 176.870 -0.007 0.000 0.978 142 L CA 0.253 55.117 54.840 0.039 0.000 0.822 142 L CB 2.399 44.471 42.059 0.021 0.000 1.310 142 L HN 0.630 nan 8.230 nan 0.000 0.409 143 T N 3.911 118.358 114.554 -0.178 0.000 2.887 143 T HA 0.729 5.084 4.350 0.009 0.000 0.292 143 T C -1.377 173.252 174.700 -0.117 0.000 1.087 143 T CA -0.511 61.419 62.100 -0.282 0.000 1.009 143 T CB 1.026 69.338 68.868 -0.927 0.000 1.203 143 T HN 0.537 nan 8.240 nan 0.000 0.518 144 L N 2.444 123.634 121.223 -0.056 0.000 2.341 144 L HA 0.698 5.043 4.340 0.009 0.000 0.278 144 L C 0.156 177.033 176.870 0.013 0.000 1.005 144 L CA -0.566 54.266 54.840 -0.012 0.000 0.818 144 L CB 1.953 44.018 42.059 0.010 0.000 1.259 144 L HN 0.599 nan 8.230 nan 0.000 0.418 145 S N 1.660 117.377 115.700 0.028 0.000 2.823 145 S HA 0.726 5.201 4.470 0.009 0.000 0.316 145 S C -1.763 172.936 174.600 0.163 0.000 1.116 145 S CA -0.337 57.909 58.200 0.076 0.000 0.911 145 S CB 1.571 64.786 63.200 0.025 0.000 1.276 145 S HN 0.424 nan 8.310 nan 0.000 0.565 146 Y N 0.440 120.732 120.300 -0.012 0.000 2.552 146 Y HA 0.419 4.974 4.550 0.009 0.000 0.337 146 Y C 0.163 176.020 175.900 -0.072 0.000 1.094 146 Y CA -0.930 57.128 58.100 -0.070 0.000 1.028 146 Y CB 1.105 39.483 38.460 -0.137 0.000 1.321 146 Y HN 0.550 nan 8.280 nan 0.000 0.456 147 L N 3.873 124.543 121.223 -0.922 0.000 2.263 147 L HA -0.014 4.331 4.340 0.009 0.000 0.216 147 L C 1.957 178.574 176.870 -0.421 0.000 1.111 147 L CA 2.658 57.175 54.840 -0.537 0.000 0.773 147 L CB -0.902 40.858 42.059 -0.499 0.000 0.906 147 L HN 1.020 nan 8.230 nan 0.000 0.439 148 G N -1.180 107.255 108.800 -0.607 0.000 2.499 148 G HA2 -0.274 3.691 3.960 0.009 0.000 0.221 148 G HA3 -0.274 3.691 3.960 0.009 0.000 0.221 148 G C 1.540 176.477 174.900 0.063 0.000 1.109 148 G CA 0.690 45.668 45.100 -0.202 0.000 0.749 148 G HN 0.632 nan 8.290 nan 0.000 0.568 149 A N -0.006 122.849 122.820 0.058 0.000 2.119 149 A HA 0.168 4.493 4.320 0.009 0.000 0.217 149 A C 2.028 179.642 177.584 0.049 0.000 1.153 149 A CA 1.573 53.660 52.037 0.084 0.000 0.692 149 A CB -0.074 18.974 19.000 0.080 0.000 0.799 149 A HN 0.466 nan 8.150 nan 0.000 0.458 150 E N -1.285 118.923 120.200 0.014 0.000 2.434 150 E HA 0.114 4.469 4.350 0.009 0.000 0.207 150 E C 0.118 176.722 176.600 0.007 0.000 0.929 150 E CA -0.058 56.355 56.400 0.022 0.000 1.001 150 E CB 0.520 30.241 29.700 0.035 0.000 1.016 150 E HN 0.377 nan 8.360 nan 0.000 0.502 151 R N 0.235 120.728 120.500 -0.011 0.000 2.867 151 R HA 0.648 4.993 4.340 0.009 0.000 0.268 151 R C -0.926 175.375 176.300 0.002 0.000 1.014 151 R CA -0.903 55.193 56.100 -0.006 0.000 0.946 151 R CB 1.435 31.727 30.300 -0.013 0.000 1.208 151 R HN -0.082 nan 8.270 nan 0.000 0.477 152 A N 2.590 125.416 122.820 0.010 0.000 2.310 152 A HA 0.445 4.770 4.320 0.009 0.000 0.300 152 A C 0.081 177.687 177.584 0.035 0.000 1.269 152 A CA -0.343 51.704 52.037 0.016 0.000 0.909 152 A CB -0.095 18.911 19.000 0.010 0.000 1.144 152 A HN 0.530 nan 8.150 nan 0.000 0.540 153 I N 4.142 124.749 120.570 0.062 0.000 2.404 153 I HA 0.282 4.457 4.170 0.009 0.000 0.293 153 I C -2.218 173.972 176.117 0.121 0.000 0.992 153 I CA -2.229 59.120 61.300 0.082 0.000 1.149 153 I CB 2.015 40.053 38.000 0.063 0.000 1.315 153 I HN 0.418 nan 8.210 nan 0.000 0.446 154 P HA 0.056 nan 4.420 nan 0.000 0.265 154 P C 0.125 177.504 177.300 0.132 0.000 1.187 154 P CA 0.379 63.541 63.100 0.102 0.000 0.766 154 P CB 0.277 32.023 31.700 0.077 0.000 0.820 155 N N -0.186 118.591 118.700 0.128 0.000 2.927 155 N HA -0.309 4.436 4.740 0.009 0.000 0.220 155 N C 0.941 176.545 175.510 0.157 0.000 0.845 155 N CA 1.538 54.663 53.050 0.125 0.000 1.089 155 N CB -1.800 36.745 38.487 0.096 0.000 0.994 155 N HN 0.496 nan 8.380 nan 0.000 0.616 156 Y N 2.324 122.650 120.300 0.043 0.000 2.293 156 Y HA -0.155 4.400 4.550 0.007 0.000 0.291 156 Y C 1.546 177.457 175.900 0.019 0.000 1.137 156 Y CA 1.886 60.006 58.100 0.034 0.000 1.202 156 Y CB -0.039 38.470 38.460 0.082 0.000 0.990 156 Y HN 0.133 nan 8.280 nan 0.000 0.537 157 N N -0.677 118.067 118.700 0.075 0.000 1.320 157 N HA -0.359 4.387 4.740 0.009 0.000 0.139 157 N C 1.256 176.704 175.510 -0.104 0.000 0.550 157 N CA 2.220 55.285 53.050 0.026 0.000 1.036 157 N CB -1.552 37.067 38.487 0.219 0.000 1.344 157 N HN 0.279 nan 8.380 nan 0.000 0.468 158 V N 1.109 121.053 119.914 0.049 0.000 3.380 158 V HA 0.019 4.144 4.120 0.009 0.000 0.268 158 V C 2.086 178.061 176.094 -0.198 0.000 1.168 158 V CA 1.043 63.383 62.300 0.067 0.000 1.156 158 V CB -0.349 31.599 31.823 0.208 0.000 0.785 158 V HN 0.325 nan 8.190 nan 0.000 0.487 159 M N 0.189 119.543 119.600 -0.411 0.000 2.296 159 M HA -0.006 4.479 4.480 0.009 0.000 0.265 159 M C 2.174 178.247 176.300 -0.380 0.000 1.064 159 M CA 1.561 56.498 55.300 -0.604 0.000 1.109 159 M CB -1.685 30.206 32.600 -1.181 0.000 1.396 159 M HN 0.461 nan 8.290 nan 0.000 0.430 160 G N 0.001 108.680 108.800 -0.201 0.000 2.418 160 G HA2 -0.177 3.789 3.960 0.009 0.000 0.217 160 G HA3 -0.177 3.789 3.960 0.009 0.000 0.217 160 G C 1.451 176.370 174.900 0.032 0.000 1.158 160 G CA 0.549 45.754 45.100 0.176 0.000 0.771 160 G HN 0.357 nan 8.290 nan 0.000 0.545 161 L N 1.213 122.403 121.223 -0.055 0.000 2.093 161 L HA 0.136 4.481 4.340 0.009 0.000 0.208 161 L C 3.238 179.996 176.870 -0.187 0.000 1.085 161 L CA 1.624 56.462 54.840 -0.003 0.000 0.755 161 L CB -0.642 41.513 42.059 0.161 0.000 0.904 161 L HN 0.270 nan 8.230 nan 0.000 0.435 162 A N -0.977 121.537 122.820 -0.509 0.000 1.898 162 A HA -0.151 4.174 4.320 0.009 0.000 0.216 162 A C 2.288 179.751 177.584 -0.202 0.000 1.181 162 A CA 1.278 52.924 52.037 -0.652 0.000 0.620 162 A CB -0.296 18.328 19.000 -0.626 0.000 0.819 162 A HN 0.179 nan 8.150 nan 0.000 0.442 163 K N 0.113 120.475 120.400 -0.063 0.000 2.097 163 K HA 0.023 4.348 4.320 0.009 0.000 0.205 163 K C 2.205 178.836 176.600 0.051 0.000 1.050 163 K CA 1.314 57.630 56.287 0.049 0.000 0.938 163 K CB -0.905 31.696 32.500 0.169 0.000 0.718 163 K HN 0.445 nan 8.250 nan 0.000 0.442 164 A N 0.865 123.715 122.820 0.050 0.000 1.902 164 A HA -0.169 4.156 4.320 0.009 0.000 0.217 164 A C 2.435 180.072 177.584 0.089 0.000 1.181 164 A CA 2.277 54.358 52.037 0.073 0.000 0.623 164 A CB -0.760 18.289 19.000 0.082 0.000 0.818 164 A HN 0.346 nan 8.150 nan 0.000 0.443 165 S N -0.693 115.057 115.700 0.084 0.000 2.368 165 S HA -0.160 4.315 4.470 0.009 0.000 0.225 165 S C 1.959 176.629 174.600 0.118 0.000 1.030 165 S CA 1.583 59.858 58.200 0.125 0.000 0.999 165 S CB -0.480 62.824 63.200 0.173 0.000 0.844 165 S HN 0.500 nan 8.310 nan 0.000 0.459 166 L N 1.890 123.163 121.223 0.083 0.000 2.046 166 L HA 0.000 4.345 4.340 0.009 0.000 0.208 166 L C 2.273 179.206 176.870 0.105 0.000 1.077 166 L CA 2.118 57.014 54.840 0.093 0.000 0.747 166 L CB -0.826 41.260 42.059 0.046 0.000 0.896 166 L HN 0.367 nan 8.230 nan 0.000 0.432 167 E N -0.455 119.795 120.200 0.084 0.000 2.204 167 E HA -0.180 4.175 4.350 0.009 0.000 0.195 167 E C 2.086 178.758 176.600 0.119 0.000 0.990 167 E CA 0.949 57.397 56.400 0.081 0.000 0.821 167 E CB -0.254 29.480 29.700 0.057 0.000 0.750 167 E HN 0.674 nan 8.360 nan 0.000 0.477 168 A N 1.618 124.529 122.820 0.151 0.000 1.970 168 A HA -0.153 4.172 4.320 0.009 0.000 0.216 168 A C 1.980 179.741 177.584 0.295 0.000 1.170 168 A CA 0.978 53.148 52.037 0.222 0.000 0.645 168 A CB -0.352 18.792 19.000 0.240 0.000 0.816 168 A HN 0.102 nan 8.150 nan 0.000 0.447 169 N N 0.608 119.447 118.700 0.232 0.000 2.094 169 N HA -0.147 4.598 4.740 0.009 0.000 0.191 169 N C 1.622 177.271 175.510 0.231 0.000 1.023 169 N CA 1.729 54.917 53.050 0.229 0.000 0.857 169 N CB -0.440 38.182 38.487 0.227 0.000 1.013 169 N HN 0.190 nan 8.380 nan 0.000 0.426 170 V N 1.355 121.411 119.914 0.237 0.000 2.287 170 V HA -0.229 3.896 4.120 0.009 0.000 0.248 170 V C 2.417 178.571 176.094 0.101 0.000 1.053 170 V CA 1.747 64.171 62.300 0.207 0.000 1.027 170 V CB -0.375 31.546 31.823 0.164 0.000 0.646 170 V HN 0.363 nan 8.190 nan 0.000 0.447 171 R N -1.428 119.117 120.500 0.076 0.000 2.081 171 R HA -0.155 4.190 4.340 0.009 0.000 0.235 171 R C 2.314 178.551 176.300 -0.106 0.000 1.131 171 R CA 1.858 57.937 56.100 -0.036 0.000 0.960 171 R CB -0.509 29.738 30.300 -0.089 0.000 0.856 171 R HN 0.500 nan 8.270 nan 0.000 0.436 172 Y N 0.615 120.924 120.300 0.014 0.000 2.242 172 Y HA -0.124 4.431 4.550 0.007 0.000 0.291 172 Y C 2.441 178.325 175.900 -0.028 0.000 1.137 172 Y CA 1.367 59.467 58.100 0.000 0.000 1.181 172 Y CB -0.143 38.325 38.460 0.014 0.000 0.989 172 Y HN -0.019 nan 8.280 nan 0.000 0.527 173 M N -0.983 118.668 119.600 0.084 0.000 2.099 173 M HA -0.191 4.294 4.480 0.009 0.000 0.262 173 M C 2.554 178.822 176.300 -0.054 0.000 1.067 173 M CA 1.633 56.915 55.300 -0.030 0.000 1.124 173 M CB -0.470 32.050 32.600 -0.133 0.000 1.353 173 M HN 0.284 nan 8.290 nan 0.000 0.410 174 A N 0.468 123.261 122.820 -0.045 0.000 1.917 174 A HA -0.236 4.089 4.320 0.009 0.000 0.219 174 A C 1.859 179.404 177.584 -0.065 0.000 1.182 174 A CA 2.441 54.442 52.037 -0.060 0.000 0.633 174 A CB -1.021 17.949 19.000 -0.050 0.000 0.819 174 A HN 0.543 nan 8.150 nan 0.000 0.448 175 N N -0.453 118.205 118.700 -0.069 0.000 2.270 175 N HA 0.042 4.787 4.740 0.009 0.000 0.181 175 N C 1.649 177.133 175.510 -0.044 0.000 1.016 175 N CA 1.471 54.478 53.050 -0.071 0.000 0.870 175 N CB -0.273 38.146 38.487 -0.112 0.000 0.979 175 N HN 0.361 nan 8.380 nan 0.000 0.431 176 A N 0.021 122.825 122.820 -0.027 0.000 1.898 176 A HA 0.046 4.371 4.320 0.009 0.000 0.214 176 A C 1.987 179.547 177.584 -0.040 0.000 1.183 176 A CA 0.958 52.985 52.037 -0.017 0.000 0.622 176 A CB -0.261 18.740 19.000 0.002 0.000 0.824 176 A HN 0.331 nan 8.150 nan 0.000 0.444 177 M N -0.548 119.016 119.600 -0.060 0.000 2.509 177 M HA 0.108 4.593 4.480 0.009 0.000 0.250 177 M C 2.069 178.323 176.300 -0.078 0.000 1.132 177 M CA 0.570 55.823 55.300 -0.078 0.000 1.080 177 M CB -0.074 32.461 32.600 -0.108 0.000 1.408 177 M HN 0.447 nan 8.290 nan 0.000 0.484 178 G N 2.481 111.239 108.800 -0.069 0.000 2.491 178 G HA2 -0.187 3.779 3.960 0.009 0.000 0.218 178 G HA3 -0.187 3.779 3.960 0.009 0.000 0.218 178 G C -0.987 173.877 174.900 -0.061 0.000 1.180 178 G CA 0.767 45.827 45.100 -0.067 0.000 0.774 178 G HN 0.328 nan 8.290 nan 0.000 0.562 179 P HA -0.042 nan 4.420 nan 0.000 0.222 179 P C 1.209 178.480 177.300 -0.048 0.000 1.142 179 P CA 1.384 64.457 63.100 -0.045 0.000 0.788 179 P CB -0.020 31.658 31.700 -0.037 0.000 0.767 180 E N -1.668 118.498 120.200 -0.057 0.000 2.499 180 E HA 0.269 4.624 4.350 0.009 0.000 0.199 180 E C 0.817 177.373 176.600 -0.073 0.000 1.016 180 E CA 0.280 56.644 56.400 -0.061 0.000 0.933 180 E CB -0.546 29.116 29.700 -0.062 0.000 1.050 180 E HN 0.084 nan 8.360 nan 0.000 0.462 181 G N 0.624 109.380 108.800 -0.074 0.000 2.132 181 G HA2 -0.240 3.725 3.960 0.009 0.000 0.234 181 G HA3 -0.240 3.725 3.960 0.009 0.000 0.234 181 G C 0.016 174.855 174.900 -0.102 0.000 0.989 181 G CA 0.147 45.198 45.100 -0.082 0.000 0.676 181 G HN 0.214 nan 8.290 nan 0.000 0.522 182 V N 0.699 120.547 119.914 -0.110 0.000 2.483 182 V HA 0.676 4.801 4.120 0.009 0.000 0.295 182 V C 0.678 176.697 176.094 -0.124 0.000 1.035 182 V CA -0.786 61.434 62.300 -0.134 0.000 0.896 182 V CB 1.621 33.350 31.823 -0.157 0.000 0.986 182 V HN 0.381 nan 8.190 nan 0.000 0.447 183 R N 2.581 123.003 120.500 -0.131 0.000 2.604 183 R HA 0.863 5.208 4.340 0.009 0.000 0.287 183 R C -1.549 174.680 176.300 -0.118 0.000 0.970 183 R CA -0.713 55.319 56.100 -0.115 0.000 0.946 183 R CB 2.283 32.514 30.300 -0.115 0.000 1.127 183 R HN 0.512 nan 8.270 nan 0.000 0.473 184 V N 2.460 122.325 119.914 -0.082 0.000 2.686 184 V HA 0.475 4.600 4.120 0.009 0.000 0.306 184 V C -0.596 175.502 176.094 0.006 0.000 1.065 184 V CA -0.930 61.347 62.300 -0.038 0.000 0.894 184 V CB 1.945 33.743 31.823 -0.042 0.000 1.004 184 V HN 0.820 nan 8.190 nan 0.000 0.424 185 N N 1.468 120.189 118.700 0.035 0.000 2.934 185 N HA 0.862 5.607 4.740 0.009 0.000 0.253 185 N C -0.965 174.554 175.510 0.016 0.000 1.466 185 N CA -0.409 52.650 53.050 0.015 0.000 0.858 185 N CB 2.649 41.122 38.487 -0.022 0.000 1.459 185 N HN 0.850 nan 8.380 nan 0.000 0.532 186 A N 0.317 123.128 122.820 -0.015 0.000 2.515 186 A HA 0.776 5.101 4.320 0.009 0.000 0.296 186 A C -1.141 176.414 177.584 -0.048 0.000 1.094 186 A CA -0.531 51.479 52.037 -0.045 0.000 0.718 186 A CB 1.186 20.151 19.000 -0.059 0.000 1.307 186 A HN 0.533 nan 8.150 nan 0.000 0.408 187 I N 1.161 121.706 120.570 -0.041 0.000 2.378 187 I HA 0.338 4.513 4.170 0.009 0.000 0.291 187 I C 0.308 176.395 176.117 -0.050 0.000 0.992 187 I CA -0.341 60.938 61.300 -0.036 0.000 1.154 187 I CB 2.071 40.076 38.000 0.008 0.000 1.315 187 I HN 0.542 nan 8.210 nan 0.000 0.448 188 S N 6.026 121.661 115.700 -0.109 0.000 2.466 188 S HA 0.606 5.081 4.470 0.009 0.000 0.313 188 S C -0.051 174.557 174.600 0.012 0.000 1.078 188 S CA -0.587 57.562 58.200 -0.085 0.000 1.115 188 S CB 0.182 63.222 63.200 -0.267 0.000 1.006 188 S HN 0.639 nan 8.310 nan 0.000 0.487 189 A N 4.019 126.885 122.820 0.077 0.000 2.354 189 A HA 0.728 5.053 4.320 0.009 0.000 0.269 189 A C 0.871 178.549 177.584 0.157 0.000 1.109 189 A CA -0.230 51.865 52.037 0.098 0.000 0.800 189 A CB 0.268 19.316 19.000 0.080 0.000 1.045 189 A HN 0.885 nan 8.150 nan 0.000 0.489 190 G N 0.899 109.760 108.800 0.102 0.000 2.580 190 G HA2 0.549 4.514 3.960 0.009 0.000 0.278 190 G HA3 0.549 4.514 3.960 0.009 0.000 0.278 190 G C -2.484 172.468 174.900 0.086 0.000 1.212 190 G CA -1.315 43.829 45.100 0.073 0.000 0.939 190 G HN 0.611 nan 8.290 nan 0.000 0.513 191 P HA 0.161 nan 4.420 nan 0.000 0.268 191 P C -0.575 176.709 177.300 -0.027 0.000 1.204 191 P CA 0.297 63.387 63.100 -0.016 0.000 0.768 191 P CB 0.984 32.649 31.700 -0.060 0.000 0.842 192 I N 3.870 124.422 120.570 -0.030 0.000 2.355 192 I HA 0.253 4.428 4.170 0.009 0.000 0.288 192 I C 1.981 178.088 176.117 -0.016 0.000 0.999 192 I CA -0.747 60.544 61.300 -0.015 0.000 1.163 192 I CB 1.474 39.471 38.000 -0.005 0.000 1.316 192 I HN 0.364 nan 8.210 nan 0.000 0.454 193 R N 2.403 122.897 120.500 -0.009 0.000 2.154 193 R HA -0.204 4.141 4.340 0.009 0.000 0.248 193 R C 1.897 178.194 176.300 -0.005 0.000 1.155 193 R CA 2.260 58.356 56.100 -0.007 0.000 0.979 193 R CB 0.018 30.317 30.300 -0.002 0.000 0.869 193 R HN 0.815 nan 8.270 nan 0.000 0.452 194 T N -2.272 112.281 114.554 -0.002 0.000 3.107 194 T HA 0.122 4.478 4.350 0.009 0.000 0.249 194 T C 0.449 175.147 174.700 -0.003 0.000 1.096 194 T CA -0.248 61.852 62.100 -0.000 0.000 1.012 194 T CB 0.271 69.142 68.868 0.006 0.000 0.977 194 T HN -0.063 nan 8.240 nan 0.000 0.527 207 L N 2.025 123.270 121.223 0.037 0.000 2.137 207 L HA -0.160 4.186 4.340 0.009 0.000 0.213 207 L C 2.573 179.461 176.870 0.029 0.000 1.085 207 L CA 1.968 56.818 54.840 0.016 0.000 0.760 207 L CB -0.845 41.217 42.059 0.004 0.000 0.893 207 L HN 0.597 nan 8.230 nan 0.000 0.434 208 A N -1.593 121.257 122.820 0.050 0.000 2.014 208 A HA -0.218 4.107 4.320 0.009 0.000 0.218 208 A C 2.273 179.887 177.584 0.050 0.000 1.163 208 A CA 1.222 53.286 52.037 0.044 0.000 0.652 208 A CB -0.709 18.320 19.000 0.050 0.000 0.808 208 A HN 0.500 nan 8.150 nan 0.000 0.449 209 H N -1.253 117.839 119.070 0.037 0.000 2.363 209 H HA -0.125 4.436 4.556 0.008 0.000 0.301 209 H C 2.235 177.616 175.328 0.089 0.000 1.074 209 H CA 1.702 57.785 56.048 0.058 0.000 1.354 209 H CB -0.199 29.600 29.762 0.062 0.000 1.397 209 H HN 0.481 nan 8.280 nan 0.000 0.516 210 C N 1.328 120.658 119.300 0.050 0.000 2.413 210 C HA -0.132 4.333 4.460 0.009 0.000 0.276 210 C C 2.668 177.669 174.990 0.018 0.000 1.236 210 C CA 1.609 60.651 59.018 0.039 0.000 1.735 210 C CB -0.742 26.968 27.740 -0.050 0.000 2.031 210 C HN 0.658 nan 8.230 nan 0.000 0.474 211 E N 0.350 120.543 120.200 -0.011 0.000 2.072 211 E HA -0.115 4.240 4.350 0.009 0.000 0.191 211 E C 2.346 178.929 176.600 -0.028 0.000 0.985 211 E CA 1.213 57.609 56.400 -0.006 0.000 0.801 211 E CB -0.303 29.394 29.700 -0.005 0.000 0.750 211 E HN 0.704 nan 8.360 nan 0.000 0.452 212 A N 1.215 123.988 122.820 -0.077 0.000 1.940 212 A HA -0.165 4.160 4.320 0.009 0.000 0.219 212 A C 2.455 179.965 177.584 -0.123 0.000 1.176 212 A CA 1.852 53.824 52.037 -0.110 0.000 0.631 212 A CB -0.604 18.294 19.000 -0.169 0.000 0.814 212 A HN 0.262 nan 8.150 nan 0.000 0.446 213 V N -3.794 116.032 119.914 -0.147 0.000 3.644 213 V HA 0.157 4.282 4.120 0.009 0.000 0.267 213 V C 0.741 176.836 176.094 0.002 0.000 1.277 213 V CA 0.665 62.907 62.300 -0.095 0.000 1.096 213 V CB -0.870 30.859 31.823 -0.157 0.000 0.828 213 V HN 0.240 nan 8.190 nan 0.000 0.446 214 T N 3.460 118.061 114.554 0.080 0.000 2.870 214 T HA 0.255 4.610 4.350 0.009 0.000 0.300 214 T C -1.501 173.217 174.700 0.030 0.000 0.989 214 T CA -0.204 61.961 62.100 0.109 0.000 1.139 214 T CB 1.304 70.257 68.868 0.141 0.000 0.920 214 T HN 0.250 nan 8.240 nan 0.000 0.537 215 P HA -0.148 nan 4.420 nan 0.000 0.215 215 P C 1.515 178.817 177.300 0.003 0.000 1.163 215 P CA 1.108 64.205 63.100 -0.005 0.000 0.894 215 P CB -0.156 31.538 31.700 -0.011 0.000 0.791 216 I N -4.754 115.825 120.570 0.014 0.000 3.334 216 I HA 0.090 4.265 4.170 0.009 0.000 0.282 216 I C -0.127 175.996 176.117 0.011 0.000 1.313 216 I CA 0.264 61.571 61.300 0.011 0.000 1.396 216 I CB -0.572 37.438 38.000 0.016 0.000 1.054 216 I HN -0.156 nan 8.210 nan 0.000 0.495 217 R N 2.338 122.845 120.500 0.012 0.000 3.405 217 R HA -0.193 4.153 4.340 0.009 0.000 0.258 217 R C -0.467 175.838 176.300 0.008 0.000 1.030 217 R CA 1.229 57.333 56.100 0.006 0.000 0.691 217 R CB -2.036 28.264 30.300 -0.001 0.000 1.093 217 R HN 0.890 nan 8.270 nan 0.000 0.448 218 R N -3.245 117.264 120.500 0.015 0.000 2.728 218 R HA 0.348 4.693 4.340 0.009 0.000 0.274 218 R C -0.756 175.553 176.300 0.015 0.000 1.032 218 R CA -0.619 55.488 56.100 0.011 0.000 0.866 218 R CB 0.599 30.905 30.300 0.010 0.000 1.263 218 R HN -0.002 nan 8.270 nan 0.000 0.475 219 T N -0.591 113.967 114.554 0.007 0.000 2.904 219 T HA 0.421 4.776 4.350 0.009 0.000 0.290 219 T C 1.057 175.764 174.700 0.011 0.000 1.018 219 T CA -0.488 61.613 62.100 0.003 0.000 1.075 219 T CB 1.171 70.034 68.868 -0.008 0.000 0.986 219 T HN 0.644 nan 8.240 nan 0.000 0.523 220 V N 0.122 120.045 119.914 0.016 0.000 3.185 220 V HA 0.659 4.784 4.120 0.009 0.000 0.305 220 V C 0.551 176.657 176.094 0.019 0.000 1.090 220 V CA -0.484 61.830 62.300 0.023 0.000 1.107 220 V CB 0.340 32.182 31.823 0.032 0.000 1.061 220 V HN 1.275 nan 8.190 nan 0.000 0.480 221 T N -0.126 114.442 114.554 0.023 0.000 2.927 221 T HA 0.556 4.911 4.350 0.009 0.000 0.286 221 T C 1.061 175.778 174.700 0.028 0.000 1.040 221 T CA -0.155 61.959 62.100 0.023 0.000 1.010 221 T CB 1.521 70.402 68.868 0.022 0.000 1.177 221 T HN 1.101 nan 8.240 nan 0.000 0.546 222 I N -1.753 118.836 120.570 0.031 0.000 2.756 222 I HA 0.049 4.224 4.170 0.009 0.000 0.262 222 I C 1.680 177.816 176.117 0.031 0.000 1.225 222 I CA 1.085 62.406 61.300 0.036 0.000 1.472 222 I CB -0.505 37.523 38.000 0.046 0.000 1.094 222 I HN 0.511 nan 8.210 nan 0.000 0.454 223 E N 1.832 122.049 120.200 0.028 0.000 2.072 223 E HA -0.148 4.207 4.350 0.009 0.000 0.190 223 E C 1.805 178.425 176.600 0.033 0.000 0.982 223 E CA 1.316 57.731 56.400 0.025 0.000 0.803 223 E CB -0.136 29.577 29.700 0.022 0.000 0.755 223 E HN 0.487 nan 8.360 nan 0.000 0.453 224 D N -0.076 120.344 120.400 0.033 0.000 2.104 224 D HA -0.143 4.502 4.640 0.009 0.000 0.194 224 D C 2.008 178.337 176.300 0.047 0.000 0.994 224 D CA 1.138 55.160 54.000 0.037 0.000 0.830 224 D CB -0.266 40.554 40.800 0.033 0.000 0.959 224 D HN 0.037 nan 8.370 nan 0.000 0.452 225 V N 1.122 121.064 119.914 0.046 0.000 2.295 225 V HA -0.165 3.960 4.120 0.009 0.000 0.246 225 V C 2.613 178.744 176.094 0.063 0.000 1.049 225 V CA 2.036 64.368 62.300 0.053 0.000 1.024 225 V CB -1.120 30.731 31.823 0.047 0.000 0.648 225 V HN 0.233 nan 8.190 nan 0.000 0.447 226 G N 0.316 109.149 108.800 0.054 0.000 2.440 226 G HA2 -0.302 3.663 3.960 0.009 0.000 0.218 226 G HA3 -0.302 3.663 3.960 0.009 0.000 0.218 226 G C 1.437 176.391 174.900 0.089 0.000 1.154 226 G CA 1.065 46.199 45.100 0.057 0.000 0.767 226 G HN 0.511 nan 8.290 nan 0.000 0.552 227 N N 0.625 119.381 118.700 0.093 0.000 2.166 227 N HA -0.060 4.685 4.740 0.009 0.000 0.186 227 N C 2.496 178.118 175.510 0.186 0.000 1.019 227 N CA 1.195 54.328 53.050 0.139 0.000 0.856 227 N CB -0.265 38.283 38.487 0.102 0.000 0.993 227 N HN 0.227 nan 8.380 nan 0.000 0.426 228 S N 0.497 116.283 115.700 0.144 0.000 2.357 228 S HA 0.041 4.516 4.470 0.009 0.000 0.221 228 S C 2.068 176.791 174.600 0.206 0.000 1.031 228 S CA 0.897 59.203 58.200 0.176 0.000 0.982 228 S CB -0.216 63.054 63.200 0.117 0.000 0.853 228 S HN 0.475 nan 8.310 nan 0.000 0.458 229 A N 1.765 124.670 122.820 0.141 0.000 1.883 229 A HA -0.016 4.309 4.320 0.009 0.000 0.217 229 A C 2.352 180.016 177.584 0.134 0.000 1.186 229 A CA 1.937 54.040 52.037 0.110 0.000 0.624 229 A CB -1.228 17.824 19.000 0.088 0.000 0.822 229 A HN 0.526 nan 8.150 nan 0.000 0.444 230 A N -0.999 121.934 122.820 0.188 0.000 1.883 230 A HA -0.093 4.232 4.320 0.009 0.000 0.217 230 A C 2.083 179.890 177.584 0.371 0.000 1.186 230 A CA 1.823 54.019 52.037 0.265 0.000 0.624 230 A CB -0.805 18.362 19.000 0.279 0.000 0.822 230 A HN 0.875 nan 8.150 nan 0.000 0.444 231 F N 0.557 120.617 119.950 0.183 0.000 2.102 231 F HA -0.116 4.415 4.527 0.008 0.000 0.298 231 F C 1.780 177.559 175.800 -0.035 0.000 1.105 231 F CA 1.713 59.688 58.000 -0.042 0.000 1.239 231 F CB -0.415 38.518 39.000 -0.111 0.000 0.991 231 F HN 0.124 nan 8.300 nan 0.000 0.474 232 L N -0.642 120.439 121.223 -0.236 0.000 2.265 232 L HA -0.235 4.110 4.340 0.009 0.000 0.215 232 L C 2.039 178.763 176.870 -0.244 0.000 1.117 232 L CA 0.795 55.430 54.840 -0.342 0.000 0.782 232 L CB -0.674 41.328 42.059 -0.095 0.000 0.914 232 L HN 0.302 nan 8.230 nan 0.000 0.441 233 C N -1.103 118.128 119.300 -0.115 0.000 2.791 233 C HA 0.127 4.592 4.460 0.009 0.000 0.270 233 C C 1.636 176.589 174.990 -0.061 0.000 1.257 233 C CA -0.339 58.639 59.018 -0.067 0.000 1.699 233 C CB -0.932 26.811 27.740 0.006 0.000 1.904 233 C HN 0.522 nan 8.230 nan 0.000 0.603 234 S N 0.219 115.861 115.700 -0.095 0.000 2.690 234 S HA 0.317 4.792 4.470 0.009 0.000 0.291 234 S C 0.274 174.786 174.600 -0.147 0.000 1.138 234 S CA -0.210 57.965 58.200 -0.042 0.000 1.013 234 S CB 0.864 64.134 63.200 0.116 0.000 1.053 234 S HN 0.217 nan 8.310 nan 0.000 0.539 235 D N 0.678 121.033 120.400 -0.076 0.000 2.350 235 D HA 0.036 4.681 4.640 0.009 0.000 0.216 235 D C 1.574 177.802 176.300 -0.120 0.000 0.968 235 D CA 0.523 54.468 54.000 -0.092 0.000 0.894 235 D CB -0.337 40.436 40.800 -0.044 0.000 0.909 235 D HN 0.491 nan 8.370 nan 0.000 0.520 236 L N 0.499 121.630 121.223 -0.153 0.000 2.191 236 L HA -0.113 4.232 4.340 0.009 0.000 0.212 236 L C 1.693 178.469 176.870 -0.157 0.000 1.103 236 L CA 1.030 55.801 54.840 -0.114 0.000 0.769 236 L CB -0.203 41.794 42.059 -0.104 0.000 0.908 236 L HN 0.034 nan 8.230 nan 0.000 0.438 237 S N -1.281 114.138 115.700 -0.468 0.000 2.573 237 S HA 0.279 4.754 4.470 0.009 0.000 0.244 237 S C 1.573 176.014 174.600 -0.265 0.000 0.984 237 S CA 0.100 57.973 58.200 -0.544 0.000 1.001 237 S CB 0.555 63.084 63.200 -1.119 0.000 0.788 237 S HN 0.220 nan 8.310 nan 0.000 0.456 238 A N 1.440 124.158 122.820 -0.169 0.000 2.084 238 A HA 0.146 4.471 4.320 0.009 0.000 0.221 238 A C 2.008 179.540 177.584 -0.086 0.000 1.161 238 A CA 1.374 53.342 52.037 -0.116 0.000 0.653 238 A CB -1.075 17.875 19.000 -0.083 0.000 0.802 238 A HN 0.741 nan 8.150 nan 0.000 0.457 239 G N -1.214 107.546 108.800 -0.066 0.000 3.088 239 G HA2 0.401 4.366 3.960 0.009 0.000 0.217 239 G HA3 0.401 4.366 3.960 0.009 0.000 0.217 239 G C 0.302 175.179 174.900 -0.038 0.000 1.159 239 G CA -0.136 44.940 45.100 -0.041 0.000 0.760 239 G HN 0.407 nan 8.290 nan 0.000 0.550 240 I N 1.236 121.770 120.570 -0.060 0.000 2.354 240 I HA 0.453 4.628 4.170 0.009 0.000 0.286 240 I C -0.503 175.573 176.117 -0.070 0.000 1.007 240 I CA -0.411 60.858 61.300 -0.051 0.000 1.167 240 I CB 1.949 39.923 38.000 -0.042 0.000 1.320 240 I HN -0.050 nan 8.210 nan 0.000 0.458 241 S N 3.698 119.367 115.700 -0.052 0.000 2.536 241 S HA 0.680 5.155 4.470 0.009 0.000 0.271 241 S C 0.354 174.930 174.600 -0.040 0.000 1.134 241 S CA 0.266 58.433 58.200 -0.055 0.000 0.897 241 S CB 1.709 64.871 63.200 -0.064 0.000 1.094 241 S HN 1.062 nan 8.310 nan 0.000 0.473 242 G N 2.277 111.059 108.800 -0.031 0.000 2.143 242 G HA2 -0.201 3.765 3.960 0.009 0.000 0.248 242 G HA3 -0.201 3.765 3.960 0.009 0.000 0.248 242 G C -0.212 174.681 174.900 -0.011 0.000 0.991 242 G CA 0.675 45.763 45.100 -0.021 0.000 0.689 242 G HN 0.800 nan 8.290 nan 0.000 0.522 243 E N -0.492 119.703 120.200 -0.010 0.000 2.222 243 E HA 0.642 4.997 4.350 0.009 0.000 0.272 243 E C -0.099 176.491 176.600 -0.016 0.000 0.982 243 E CA -0.667 55.730 56.400 -0.005 0.000 0.842 243 E CB 1.694 31.396 29.700 0.002 0.000 1.144 243 E HN 0.279 nan 8.360 nan 0.000 0.397 244 V N 4.625 124.519 119.914 -0.033 0.000 2.326 244 V HA 0.280 4.405 4.120 0.009 0.000 0.281 244 V C -0.684 175.312 176.094 -0.164 0.000 1.015 244 V CA -0.822 61.416 62.300 -0.104 0.000 0.823 244 V CB 1.315 33.064 31.823 -0.124 0.000 1.009 244 V HN 0.521 nan 8.190 nan 0.000 0.436 245 V N 4.878 124.715 119.914 -0.128 0.000 2.432 245 V HA 0.334 4.459 4.120 0.009 0.000 0.275 245 V C -0.119 175.886 176.094 -0.148 0.000 1.043 245 V CA -0.696 61.561 62.300 -0.071 0.000 0.925 245 V CB 0.970 32.807 31.823 0.023 0.000 0.985 245 V HN 0.859 nan 8.190 nan 0.000 0.466 246 H N 2.941 122.028 119.070 0.028 0.000 2.723 246 H HA 0.435 4.996 4.556 0.008 0.000 0.294 246 H C -0.164 175.184 175.328 0.032 0.000 1.079 246 H CA -0.324 55.740 56.048 0.026 0.000 1.411 246 H CB 1.091 30.865 29.762 0.019 0.000 1.439 246 H HN 0.385 nan 8.280 nan 0.000 0.474 247 V N 4.212 124.192 119.914 0.110 0.000 2.233 247 V HA 0.106 4.231 4.120 0.009 0.000 0.261 247 V C -0.145 176.002 176.094 0.088 0.000 1.076 247 V CA -0.425 61.926 62.300 0.084 0.000 1.001 247 V CB 0.175 32.034 31.823 0.061 0.000 1.206 247 V HN 0.926 nan 8.190 nan 0.000 0.468 248 D N 1.035 121.499 120.400 0.108 0.000 2.636 248 D HA 0.168 4.813 4.640 0.009 0.000 0.270 248 D C 1.212 177.580 176.300 0.112 0.000 1.430 248 D CA 0.230 54.292 54.000 0.104 0.000 0.796 248 D CB 0.464 41.344 40.800 0.134 0.000 1.117 248 D HN 0.530 nan 8.370 nan 0.000 0.480 249 G N 0.442 109.292 108.800 0.084 0.000 2.225 249 G HA2 -0.059 3.906 3.960 0.009 0.000 0.267 249 G HA3 -0.059 3.906 3.960 0.009 0.000 0.267 249 G C 1.252 176.194 174.900 0.069 0.000 1.024 249 G CA 0.738 45.879 45.100 0.067 0.000 0.784 249 G HN 1.482 nan 8.290 nan 0.000 0.507 250 G N -1.744 107.099 108.800 0.072 0.000 2.157 250 G HA2 -0.218 3.747 3.960 0.009 0.000 0.248 250 G HA3 -0.218 3.747 3.960 0.009 0.000 0.248 250 G C 1.015 175.935 174.900 0.032 0.000 0.979 250 G CA 1.067 46.186 45.100 0.031 0.000 0.650 250 G HN 1.607 nan 8.290 nan 0.000 0.529 251 F N 2.747 122.675 119.950 -0.037 0.000 2.091 251 F HA -0.151 4.380 4.527 0.008 0.000 0.299 251 F C 2.667 178.426 175.800 -0.067 0.000 1.103 251 F CA 2.892 60.865 58.000 -0.044 0.000 1.228 251 F CB -0.343 38.639 39.000 -0.030 0.000 0.984 251 F HN 0.510 nan 8.300 nan 0.000 0.477 252 S N 0.507 116.215 115.700 0.012 0.000 2.474 252 S HA -0.143 4.332 4.470 0.009 0.000 0.235 252 S C 1.568 176.026 174.600 -0.235 0.000 0.997 252 S CA 0.974 59.087 58.200 -0.146 0.000 0.949 252 S CB -1.241 61.890 63.200 -0.114 0.000 0.766 252 S HN 0.526 nan 8.310 nan 0.000 0.517 253 I N -0.439 120.011 120.570 -0.200 0.000 3.875 253 I HA 0.608 4.783 4.170 0.009 0.000 0.329 253 I C 0.549 176.567 176.117 -0.164 0.000 1.295 253 I CA -0.842 60.357 61.300 -0.169 0.000 1.129 253 I CB -0.324 37.601 38.000 -0.126 0.000 1.008 253 I HN 0.315 nan 8.210 nan 0.000 0.413 254 A N 0.964 123.650 122.820 -0.224 0.000 2.356 254 A HA 0.972 5.297 4.320 0.009 0.000 0.323 254 A C -0.388 177.059 177.584 -0.228 0.000 1.119 254 A CA -0.083 51.834 52.037 -0.201 0.000 0.790 254 A CB 1.151 20.029 19.000 -0.203 0.000 1.273 254 A HN 0.487 nan 8.150 nan 0.000 0.452 255 A N 0.703 123.429 122.820 -0.155 0.000 2.539 255 A HA 0.676 5.001 4.320 0.009 0.000 0.296 255 A C 0.154 177.688 177.584 -0.082 0.000 1.073 255 A CA -0.238 51.722 52.037 -0.129 0.000 0.700 255 A CB 0.433 19.374 19.000 -0.100 0.000 1.296 255 A HN 1.619 nan 8.150 nan 0.000 0.405 256 M N 0.682 120.249 119.600 -0.054 0.000 2.503 256 M HA -0.228 4.257 4.480 0.009 0.000 0.199 256 M C 0.683 176.973 176.300 -0.016 0.000 0.466 256 M CA 0.853 56.140 55.300 -0.022 0.000 0.510 256 M CB -1.626 30.961 32.600 -0.021 0.000 1.858 256 M HN 0.868 nan 8.290 nan 0.000 0.799 257 N N 0.510 119.193 118.700 -0.027 0.000 2.515 257 N HA -0.029 4.716 4.740 0.009 0.000 0.185 257 N C 0.339 175.853 175.510 0.006 0.000 1.109 257 N CA 0.363 53.396 53.050 -0.029 0.000 0.903 257 N CB 0.343 38.791 38.487 -0.065 0.000 0.969 257 N HN 0.632 nan 8.380 nan 0.000 0.450 258 E N 0.000 120.233 120.200 0.055 0.000 2.725 258 E HA 0.000 4.355 4.350 0.009 0.000 0.291 258 E CA 0.000 56.472 56.400 0.120 0.000 0.976 258 E CB 0.000 29.835 29.700 0.225 0.000 0.812 258 E HN 0.000 nan 8.360 nan 0.000 0.440