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 3jq7_1_A DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVXQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE SNLSIVNLCD AMVDQPXMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.535 176.600 -0.109 0.000 1.382 2 E CA 0.000 56.361 56.400 -0.064 0.000 0.976 2 E CB 0.000 29.675 29.700 -0.041 0.000 0.812 3 A N 3.700 126.438 122.820 -0.138 0.000 2.425 3 A HA 0.520 4.785 4.320 -0.090 0.000 0.249 3 A C -2.223 175.208 177.584 -0.254 0.000 1.084 3 A CA -0.859 51.047 52.037 -0.220 0.000 0.781 3 A CB 0.025 18.885 19.000 -0.233 0.000 1.019 3 A HN 0.317 nan 8.150 nan 0.000 0.490 4 P HA 0.432 nan 4.420 nan 0.000 0.274 4 P C -0.552 176.605 177.300 -0.237 0.000 1.256 4 P CA -0.041 62.857 63.100 -0.336 0.000 0.795 4 P CB 1.094 32.448 31.700 -0.576 0.000 1.038 5 A N 0.171 122.974 122.820 -0.028 0.000 2.401 5 A HA 0.767 5.033 4.320 -0.090 0.000 0.310 5 A C -1.035 176.678 177.584 0.216 0.000 1.075 5 A CA -0.627 51.428 52.037 0.030 0.000 0.746 5 A CB 1.535 20.528 19.000 -0.012 0.000 1.277 5 A HN 0.613 nan 8.150 nan 0.000 0.425 6 A N 0.797 123.723 122.820 0.178 0.000 2.414 6 A HA 0.707 4.973 4.320 -0.090 0.000 0.306 6 A C -1.065 176.584 177.584 0.109 0.000 1.054 6 A CA -0.469 51.627 52.037 0.099 0.000 0.724 6 A CB 1.437 20.381 19.000 -0.094 0.000 1.267 6 A HN 1.200 nan 8.150 nan 0.000 0.418 7 V N 2.051 122.021 119.914 0.093 0.000 2.394 7 V HA 0.490 4.555 4.120 -0.090 0.000 0.282 7 V C -0.433 175.685 176.094 0.040 0.000 1.031 7 V CA -0.347 62.011 62.300 0.096 0.000 0.881 7 V CB 1.438 33.324 31.823 0.105 0.000 0.982 7 V HN 0.641 nan 8.190 nan 0.000 0.451 8 V N 4.182 124.136 119.914 0.066 0.000 2.444 8 V HA 0.447 4.513 4.120 -0.090 0.000 0.294 8 V C 0.328 176.488 176.094 0.111 0.000 1.022 8 V CA -0.596 61.733 62.300 0.048 0.000 0.850 8 V CB 2.109 33.953 31.823 0.035 0.000 0.992 8 V HN 0.997 nan 8.190 nan 0.000 0.426 9 T N 0.689 115.291 114.554 0.079 0.000 2.909 9 T HA 0.550 4.846 4.350 -0.090 0.000 0.289 9 T C 0.990 175.846 174.700 0.261 0.000 1.005 9 T CA 0.313 62.506 62.100 0.156 0.000 1.084 9 T CB 1.367 70.176 68.868 -0.098 0.000 0.975 9 T HN 1.952 nan 8.240 nan 0.000 0.509 10 G N 1.159 110.258 108.800 0.498 0.000 2.338 10 G HA2 -0.026 3.880 3.960 -0.090 0.000 0.296 10 G HA3 -0.026 3.880 3.960 -0.090 0.000 0.296 10 G C 0.651 175.645 174.900 0.156 0.000 1.040 10 G CA 0.003 45.260 45.100 0.261 0.000 1.004 10 G HN 1.547 nan 8.290 nan 0.000 0.509 11 A N -0.940 121.971 122.820 0.153 0.000 2.345 11 A HA 0.717 4.983 4.320 -0.090 0.000 0.225 11 A C 2.318 179.937 177.584 0.059 0.000 1.243 11 A CA 1.249 53.343 52.037 0.095 0.000 0.875 11 A CB -0.069 18.990 19.000 0.100 0.000 0.929 11 A HN 1.718 nan 8.150 nan 0.000 0.502 12 A N 0.065 122.920 122.820 0.058 0.000 2.014 12 A HA 0.151 4.417 4.320 -0.090 0.000 0.218 12 A C 1.055 178.634 177.584 -0.009 0.000 1.163 12 A CA 1.044 53.083 52.037 0.002 0.000 0.652 12 A CB 0.053 19.037 19.000 -0.028 0.000 0.808 12 A HN 0.478 nan 8.150 nan 0.000 0.449 13 K N -2.942 117.464 120.400 0.010 0.000 2.499 13 K HA 0.601 4.867 4.320 -0.090 0.000 0.277 13 K C -0.073 176.530 176.600 0.004 0.000 1.025 13 K CA -1.084 55.203 56.287 0.001 0.000 0.900 13 K CB 1.652 34.153 32.500 0.002 0.000 1.494 13 K HN 0.190 nan 8.250 nan 0.000 0.442 14 R N -0.414 120.083 120.500 -0.005 0.000 3.910 14 R HA -0.300 3.986 4.340 -0.090 0.000 0.415 14 R C 1.472 177.764 176.300 -0.013 0.000 0.241 14 R CA 1.577 57.670 56.100 -0.012 0.000 1.327 14 R CB -1.530 28.761 30.300 -0.014 0.000 1.012 14 R HN 0.648 nan 8.270 nan 0.000 0.557 15 I N 0.416 120.975 120.570 -0.019 0.000 2.353 15 I HA -0.143 3.973 4.170 -0.090 0.000 0.248 15 I C 2.495 178.607 176.117 -0.009 0.000 1.119 15 I CA 1.716 63.004 61.300 -0.021 0.000 1.417 15 I CB -0.537 37.442 38.000 -0.035 0.000 1.078 15 I HN 0.749 nan 8.210 nan 0.000 0.421 16 G N 0.701 109.504 108.800 0.005 0.000 2.440 16 G HA2 -0.303 3.603 3.960 -0.090 0.000 0.218 16 G HA3 -0.303 3.603 3.960 -0.090 0.000 0.218 16 G C 1.762 176.672 174.900 0.017 0.000 1.154 16 G CA 0.844 45.956 45.100 0.020 0.000 0.767 16 G HN 0.291 nan 8.290 nan 0.000 0.552 17 R N 0.590 121.097 120.500 0.012 0.000 2.081 17 R HA 0.014 4.300 4.340 -0.090 0.000 0.235 17 R C 2.826 179.126 176.300 -0.001 0.000 1.131 17 R CA 1.581 57.684 56.100 0.004 0.000 0.960 17 R CB -0.424 29.873 30.300 -0.005 0.000 0.856 17 R HN 0.279 nan 8.270 nan 0.000 0.436 18 A N 0.944 123.762 122.820 -0.004 0.000 1.902 18 A HA -0.133 4.132 4.320 -0.090 0.000 0.217 18 A C 2.143 179.724 177.584 -0.005 0.000 1.181 18 A CA 1.458 53.492 52.037 -0.005 0.000 0.623 18 A CB -0.465 18.529 19.000 -0.009 0.000 0.818 18 A HN 0.377 nan 8.150 nan 0.000 0.443 19 I N -0.280 120.283 120.570 -0.010 0.000 2.142 19 I HA -0.273 3.843 4.170 -0.090 0.000 0.240 19 I C 3.000 179.104 176.117 -0.022 0.000 1.078 19 I CA 1.127 62.413 61.300 -0.023 0.000 1.343 19 I CB -0.370 37.611 38.000 -0.032 0.000 1.046 19 I HN 0.343 nan 8.210 nan 0.000 0.405 20 A N 0.354 123.171 122.820 -0.004 0.000 1.908 20 A HA -0.167 4.099 4.320 -0.090 0.000 0.218 20 A C 2.446 180.054 177.584 0.039 0.000 1.181 20 A CA 1.896 53.941 52.037 0.013 0.000 0.627 20 A CB -1.048 17.968 19.000 0.028 0.000 0.818 20 A HN 0.245 nan 8.150 nan 0.000 0.445 21 V N 0.001 119.930 119.914 0.025 0.000 2.287 21 V HA -0.286 3.780 4.120 -0.090 0.000 0.248 21 V C 2.550 178.690 176.094 0.076 0.000 1.053 21 V CA 2.487 64.813 62.300 0.043 0.000 1.027 21 V CB -0.626 31.206 31.823 0.015 0.000 0.646 21 V HN 0.656 nan 8.190 nan 0.000 0.447 22 K N -0.447 119.978 120.400 0.040 0.000 2.097 22 K HA -0.119 4.147 4.320 -0.090 0.000 0.206 22 K C 2.107 178.732 176.600 0.041 0.000 1.049 22 K CA 1.301 57.610 56.287 0.037 0.000 0.933 22 K CB -0.178 32.330 32.500 0.014 0.000 0.717 22 K HN 0.366 nan 8.250 nan 0.000 0.442 23 L N -0.024 121.202 121.223 0.006 0.000 2.046 23 L HA -0.226 4.059 4.340 -0.090 0.000 0.208 23 L C 2.737 179.689 176.870 0.137 0.000 1.077 23 L CA 1.361 56.182 54.840 -0.031 0.000 0.747 23 L CB -0.646 41.274 42.059 -0.231 0.000 0.896 23 L HN 0.414 nan 8.230 nan 0.000 0.432 24 H N 0.451 119.546 119.070 0.043 0.000 2.352 24 H HA -0.188 4.312 4.556 -0.092 0.000 0.299 24 H C 2.129 177.486 175.328 0.048 0.000 1.097 24 H CA 1.898 57.976 56.048 0.049 0.000 1.311 24 H CB 0.191 29.965 29.762 0.020 0.000 1.377 24 H HN 0.446 nan 8.280 nan 0.000 0.504 25 Q N -0.539 119.338 119.800 0.129 0.000 2.226 25 Q HA -0.082 4.204 4.340 -0.090 0.000 0.204 25 Q C 1.925 177.940 176.000 0.025 0.000 0.975 25 Q CA 1.751 57.595 55.803 0.069 0.000 0.866 25 Q CB 0.183 28.968 28.738 0.079 0.000 0.915 25 Q HN 0.421 nan 8.270 nan 0.000 0.440 26 T N -1.459 113.131 114.554 0.060 0.000 3.088 26 T HA 0.102 4.398 4.350 -0.090 0.000 0.259 26 T C 1.109 175.825 174.700 0.025 0.000 1.122 26 T CA 0.895 63.040 62.100 0.076 0.000 1.095 26 T CB 0.389 69.354 68.868 0.162 0.000 0.930 26 T HN 0.566 nan 8.240 nan 0.000 0.508 27 G N 0.031 108.811 108.800 -0.034 0.000 2.205 27 G HA2 -0.158 3.747 3.960 -0.090 0.000 0.180 27 G HA3 -0.158 3.747 3.960 -0.090 0.000 0.180 27 G C -0.170 174.588 174.900 -0.236 0.000 1.004 27 G CA -0.824 44.176 45.100 -0.167 0.000 0.670 27 G HN 0.443 nan 8.290 nan 0.000 0.496 28 Y N 1.432 121.614 120.300 -0.197 0.000 2.336 28 Y HA 0.601 5.098 4.550 -0.088 0.000 0.331 28 Y C 1.483 177.221 175.900 -0.270 0.000 1.211 28 Y CA -0.170 57.812 58.100 -0.196 0.000 1.346 28 Y CB 0.556 38.946 38.460 -0.116 0.000 1.271 28 Y HN 0.102 nan 8.280 nan 0.000 0.538 29 R N 1.590 121.939 120.500 -0.253 0.000 2.490 29 R HA 0.574 4.860 4.340 -0.090 0.000 0.278 29 R C -1.045 175.059 176.300 -0.326 0.000 1.069 29 R CA -0.771 55.009 56.100 -0.533 0.000 1.080 29 R CB 0.851 30.314 30.300 -1.395 0.000 1.030 29 R HN 0.516 nan 8.270 nan 0.000 0.491 30 V N -0.996 118.862 119.914 -0.093 0.000 2.789 30 V HA 0.513 4.579 4.120 -0.090 0.000 0.311 30 V C -0.432 175.870 176.094 0.346 0.000 1.073 30 V CA -1.029 61.359 62.300 0.147 0.000 0.921 30 V CB 2.094 33.998 31.823 0.134 0.000 1.009 30 V HN 0.396 nan 8.190 nan 0.000 0.426 31 V N 5.427 125.532 119.914 0.318 0.000 2.364 31 V HA 0.442 4.508 4.120 -0.090 0.000 0.272 31 V C 0.135 176.350 176.094 0.202 0.000 1.036 31 V CA -0.179 62.283 62.300 0.270 0.000 0.880 31 V CB 1.164 33.123 31.823 0.227 0.000 0.991 31 V HN 0.790 nan 8.190 nan 0.000 0.460 32 I N 5.901 126.584 120.570 0.189 0.000 2.269 32 I HA 0.228 4.344 4.170 -0.090 0.000 0.293 32 I C 0.589 176.845 176.117 0.233 0.000 1.106 32 I CA -0.119 61.285 61.300 0.173 0.000 1.248 32 I CB 0.068 38.140 38.000 0.120 0.000 1.444 32 I HN 0.664 nan 8.210 nan 0.000 0.497 33 H N 8.029 127.189 119.070 0.150 0.000 2.652 33 H HA 0.280 4.781 4.556 -0.091 0.000 0.349 33 H C -1.423 174.036 175.328 0.219 0.000 1.099 33 H CA -0.035 56.091 56.048 0.131 0.000 1.417 33 H CB 1.102 30.900 29.762 0.059 0.000 1.457 33 H HN 0.576 nan 8.280 nan 0.000 0.568 34 Y N 1.949 121.729 120.300 -0.867 0.000 2.655 34 Y HA 0.270 4.765 4.550 -0.092 0.000 0.336 34 Y C 0.049 175.646 175.900 -0.504 0.000 1.154 34 Y CA -0.911 56.842 58.100 -0.578 0.000 1.055 34 Y CB 1.154 39.492 38.460 -0.203 0.000 1.295 34 Y HN 0.707 nan 8.280 nan 0.000 0.465 35 H N -0.046 118.906 119.070 -0.195 0.000 2.451 35 H HA 0.270 4.772 4.556 -0.091 0.000 0.240 35 H C 0.171 175.538 175.328 0.064 0.000 1.071 35 H CA 0.339 56.312 56.048 -0.126 0.000 1.477 35 H CB 0.601 30.377 29.762 0.023 0.000 1.376 35 H HN 0.719 nan 8.280 nan 0.000 0.549 36 N N 0.523 119.182 118.700 -0.068 0.000 2.409 36 N HA 0.007 4.693 4.740 -0.090 0.000 0.174 36 N C 0.260 175.813 175.510 0.072 0.000 1.037 36 N CA 0.316 53.312 53.050 -0.091 0.000 0.898 36 N CB 0.450 38.830 38.487 -0.179 0.000 1.010 36 N HN 0.052 nan 8.380 nan 0.000 0.445 37 S N 1.379 117.150 115.700 0.120 0.000 4.069 37 S HA 0.292 4.708 4.470 -0.090 0.000 0.192 37 S C 1.352 175.789 174.600 -0.272 0.000 1.441 37 S CA -0.332 57.854 58.200 -0.024 0.000 0.994 37 S CB 0.139 63.331 63.200 -0.013 0.000 1.456 37 S HN 0.312 nan 8.310 nan 0.000 0.458 38 A N 1.777 124.430 122.820 -0.278 0.000 1.898 38 A HA -0.141 4.125 4.320 -0.090 0.000 0.216 38 A C 2.076 179.409 177.584 -0.419 0.000 1.181 38 A CA 1.371 53.067 52.037 -0.568 0.000 0.620 38 A CB -0.362 18.566 19.000 -0.120 0.000 0.819 38 A HN 0.646 nan 8.150 nan 0.000 0.442 39 E N -0.156 119.911 120.200 -0.221 0.000 2.051 39 E HA -0.114 4.182 4.350 -0.090 0.000 0.192 39 E C 2.141 178.645 176.600 -0.161 0.000 0.991 39 E CA 1.060 57.368 56.400 -0.153 0.000 0.799 39 E CB -0.263 29.381 29.700 -0.093 0.000 0.748 39 E HN 0.515 nan 8.360 nan 0.000 0.449 40 A N 1.209 123.931 122.820 -0.162 0.000 1.902 40 A HA -0.089 4.176 4.320 -0.090 0.000 0.217 40 A C 2.396 179.883 177.584 -0.163 0.000 1.181 40 A CA 1.792 53.750 52.037 -0.131 0.000 0.623 40 A CB -0.805 18.138 19.000 -0.094 0.000 0.818 40 A HN 0.425 nan 8.150 nan 0.000 0.443 41 A N -0.505 122.147 122.820 -0.281 0.000 1.865 41 A HA -0.049 4.217 4.320 -0.090 0.000 0.217 41 A C 2.236 179.699 177.584 -0.202 0.000 1.191 41 A CA 1.944 53.806 52.037 -0.292 0.000 0.623 41 A CB -1.054 17.551 19.000 -0.658 0.000 0.826 41 A HN 0.425 nan 8.150 nan 0.000 0.444 42 V N -0.470 119.306 119.914 -0.230 0.000 2.407 42 V HA -0.201 3.865 4.120 -0.090 0.000 0.248 42 V C 2.787 178.828 176.094 -0.087 0.000 1.055 42 V CA 2.238 64.462 62.300 -0.127 0.000 1.049 42 V CB -0.740 31.013 31.823 -0.117 0.000 0.662 42 V HN 0.654 nan 8.190 nan 0.000 0.455 43 S N -0.172 115.471 115.700 -0.095 0.000 2.370 43 S HA -0.201 4.215 4.470 -0.090 0.000 0.226 43 S C 1.936 176.498 174.600 -0.064 0.000 1.033 43 S CA 2.031 60.189 58.200 -0.070 0.000 1.011 43 S CB -0.329 62.830 63.200 -0.068 0.000 0.852 43 S HN 0.447 nan 8.310 nan 0.000 0.457 44 L N 1.850 123.030 121.223 -0.072 0.000 2.017 44 L HA 0.132 4.418 4.340 -0.090 0.000 0.208 44 L C 2.465 179.291 176.870 -0.072 0.000 1.073 44 L CA 2.227 57.027 54.840 -0.067 0.000 0.745 44 L CB -1.349 40.675 42.059 -0.057 0.000 0.894 44 L HN 0.289 nan 8.230 nan 0.000 0.432 45 A N -0.640 122.147 122.820 -0.054 0.000 1.908 45 A HA -0.244 4.022 4.320 -0.090 0.000 0.218 45 A C 1.992 179.553 177.584 -0.039 0.000 1.181 45 A CA 1.954 53.970 52.037 -0.035 0.000 0.627 45 A CB -0.972 18.028 19.000 0.001 0.000 0.818 45 A HN 0.557 nan 8.150 nan 0.000 0.445 46 D N -0.210 120.168 120.400 -0.037 0.000 2.104 46 D HA -0.157 4.429 4.640 -0.090 0.000 0.194 46 D C 1.961 178.238 176.300 -0.038 0.000 0.994 46 D CA 1.592 55.575 54.000 -0.029 0.000 0.830 46 D CB -0.452 40.331 40.800 -0.029 0.000 0.959 46 D HN 0.649 nan 8.370 nan 0.000 0.452 47 E N 0.056 120.224 120.200 -0.054 0.000 2.058 47 E HA -0.134 4.162 4.350 -0.090 0.000 0.194 47 E C 2.414 178.958 176.600 -0.093 0.000 0.997 47 E CA 0.568 56.932 56.400 -0.060 0.000 0.801 47 E CB -0.122 29.541 29.700 -0.062 0.000 0.746 47 E HN 0.293 nan 8.360 nan 0.000 0.450 48 L N 1.103 122.221 121.223 -0.175 0.000 2.056 48 L HA -0.157 4.129 4.340 -0.090 0.000 0.207 48 L C 2.130 178.906 176.870 -0.157 0.000 1.078 48 L CA 0.694 55.304 54.840 -0.383 0.000 0.749 48 L CB -0.463 41.193 42.059 -0.672 0.000 0.901 48 L HN 0.105 nan 8.230 nan 0.000 0.433 49 N N 0.414 119.083 118.700 -0.050 0.000 2.244 49 N HA -0.143 4.542 4.740 -0.090 0.000 0.183 49 N C 1.734 177.267 175.510 0.039 0.000 1.016 49 N CA 1.070 54.141 53.050 0.036 0.000 0.866 49 N CB -0.042 38.470 38.487 0.041 0.000 0.980 49 N HN 0.372 nan 8.380 nan 0.000 0.430 50 K N 0.588 120.996 120.400 0.014 0.000 2.148 50 K HA -0.105 4.161 4.320 -0.090 0.000 0.204 50 K C 1.719 178.340 176.600 0.035 0.000 1.050 50 K CA 0.739 57.037 56.287 0.019 0.000 0.942 50 K CB 0.099 32.602 32.500 0.005 0.000 0.724 50 K HN 0.035 nan 8.250 nan 0.000 0.446 51 E N 0.795 121.025 120.200 0.050 0.000 2.046 51 E HA -0.035 4.260 4.350 -0.090 0.000 0.190 51 E C -0.140 176.526 176.600 0.110 0.000 0.982 51 E CA 1.212 57.667 56.400 0.092 0.000 0.800 51 E CB 0.389 30.178 29.700 0.148 0.000 0.756 51 E HN 0.018 nan 8.360 nan 0.000 0.449 52 R N 0.010 120.601 120.500 0.151 0.000 2.510 52 R HA 0.273 4.559 4.340 -0.090 0.000 0.294 52 R C -0.957 175.409 176.300 0.111 0.000 1.056 52 R CA -0.245 55.920 56.100 0.108 0.000 0.918 52 R CB 1.874 32.219 30.300 0.075 0.000 1.187 52 R HN 0.120 nan 8.270 nan 0.000 0.437 53 S N 2.735 118.480 115.700 0.074 0.000 2.558 53 S HA -0.013 4.403 4.470 -0.090 0.000 0.288 53 S C 0.583 175.241 174.600 0.097 0.000 1.318 53 S CA -0.259 57.985 58.200 0.074 0.000 1.056 53 S CB 0.341 63.572 63.200 0.053 0.000 0.853 53 S HN 0.796 nan 8.310 nan 0.000 0.505 54 N N 0.141 118.911 118.700 0.116 0.000 2.747 54 N HA -0.154 4.532 4.740 -0.090 0.000 0.249 54 N C 0.593 176.258 175.510 0.260 0.000 1.107 54 N CA 1.455 54.605 53.050 0.167 0.000 0.707 54 N CB -2.168 36.403 38.487 0.140 0.000 1.054 54 N HN 1.050 nan 8.380 nan 0.000 0.555 55 T N -4.171 110.518 114.554 0.225 0.000 3.044 55 T HA 0.611 4.906 4.350 -0.090 0.000 0.260 55 T C 0.447 175.291 174.700 0.240 0.000 1.019 55 T CA 0.446 62.650 62.100 0.174 0.000 0.921 55 T CB 0.800 69.784 68.868 0.194 0.000 1.053 55 T HN 0.485 nan 8.240 nan 0.000 0.533 56 A N 1.233 124.243 122.820 0.317 0.000 2.455 56 A HA 0.786 5.052 4.320 -0.090 0.000 0.300 56 A C -0.660 177.085 177.584 0.268 0.000 1.040 56 A CA -0.742 51.470 52.037 0.291 0.000 0.697 56 A CB 1.830 20.889 19.000 0.098 0.000 1.265 56 A HN 0.939 nan 8.150 nan 0.000 0.407 57 V N 0.404 120.476 119.914 0.264 0.000 3.040 57 V HA 0.940 5.005 4.120 -0.090 0.000 0.312 57 V C 0.124 176.302 176.094 0.140 0.000 1.115 57 V CA -0.331 62.050 62.300 0.135 0.000 0.998 57 V CB 1.017 32.854 31.823 0.023 0.000 1.042 57 V HN 1.758 nan 8.190 nan 0.000 0.433 61 A N 3.061 125.803 122.820 -0.131 0.000 2.540 61 A HA 0.493 4.759 4.320 -0.090 0.000 0.297 61 A C -1.536 176.118 177.584 0.117 0.000 1.056 61 A CA -0.639 51.448 52.037 0.082 0.000 0.700 61 A CB 1.550 20.630 19.000 0.132 0.000 1.280 61 A HN 0.567 nan 8.150 nan 0.000 0.398 62 D N 1.723 122.120 120.400 -0.005 0.000 2.348 62 D HA 0.350 4.936 4.640 -0.090 0.000 0.253 62 D C 0.399 176.603 176.300 -0.161 0.000 1.161 62 D CA 0.082 53.915 54.000 -0.278 0.000 0.876 62 D CB 0.764 41.486 40.800 -0.131 0.000 1.160 62 D HN 0.408 nan 8.370 nan 0.000 0.459 63 L N 2.859 123.964 121.223 -0.198 0.000 2.700 63 L HA 0.136 4.422 4.340 -0.090 0.000 0.234 63 L C 0.778 177.607 176.870 -0.068 0.000 1.156 63 L CA -0.186 54.592 54.840 -0.102 0.000 0.946 63 L CB 0.093 42.097 42.059 -0.093 0.000 1.216 63 L HN 0.258 nan 8.230 nan 0.000 0.493 64 T N 0.595 115.101 114.554 -0.080 0.000 2.940 64 T HA -0.039 4.257 4.350 -0.090 0.000 0.309 64 T C 0.449 175.145 174.700 -0.007 0.000 1.056 64 T CA -0.024 62.062 62.100 -0.023 0.000 1.137 64 T CB 0.469 69.333 68.868 -0.007 0.000 0.976 64 T HN 0.123 nan 8.240 nan 0.000 0.547 65 N N 1.884 120.589 118.700 0.009 0.000 2.454 65 N HA 0.241 4.927 4.740 -0.090 0.000 0.260 65 N C -0.319 175.199 175.510 0.013 0.000 1.218 65 N CA 0.329 53.387 53.050 0.012 0.000 0.904 65 N CB 0.278 38.773 38.487 0.013 0.000 1.065 65 N HN 0.792 nan 8.380 nan 0.000 0.462 66 S N 2.041 117.750 115.700 0.014 0.000 2.636 66 S HA 0.318 4.734 4.470 -0.090 0.000 0.266 66 S C 0.058 174.667 174.600 0.015 0.000 1.147 66 S CA -0.909 57.300 58.200 0.014 0.000 0.815 66 S CB 0.478 63.686 63.200 0.013 0.000 1.119 66 S HN 0.424 nan 8.310 nan 0.000 0.470 67 N N 0.460 119.168 118.700 0.014 0.000 2.512 67 N HA -0.007 4.679 4.740 -0.090 0.000 0.183 67 N C 1.598 177.116 175.510 0.013 0.000 1.073 67 N CA 1.341 54.400 53.050 0.014 0.000 0.911 67 N CB -0.345 38.149 38.487 0.012 0.000 0.964 67 N HN 0.785 nan 8.380 nan 0.000 0.447 68 V N -2.430 117.490 119.914 0.011 0.000 3.660 68 V HA 0.180 4.246 4.120 -0.090 0.000 0.276 68 V C 1.886 177.984 176.094 0.007 0.000 1.317 68 V CA 0.030 62.335 62.300 0.009 0.000 1.097 68 V CB -0.462 31.366 31.823 0.008 0.000 0.863 68 V HN -0.031 nan 8.190 nan 0.000 0.438 69 L N 1.753 122.981 121.223 0.009 0.000 2.043 69 L HA 0.026 4.312 4.340 -0.090 0.000 0.212 69 L C -0.055 176.818 176.870 0.005 0.000 1.075 69 L CA 2.584 57.426 54.840 0.005 0.000 0.752 69 L CB -1.621 40.445 42.059 0.011 0.000 0.891 69 L HN 0.283 nan 8.230 nan 0.000 0.432 70 P HA -0.162 nan 4.420 nan 0.000 0.215 70 P C 1.561 178.856 177.300 -0.007 0.000 1.153 70 P CA 2.045 65.148 63.100 0.005 0.000 0.853 70 P CB -0.202 31.507 31.700 0.015 0.000 0.788 71 A N -0.757 122.061 122.820 -0.004 0.000 1.898 71 A HA -0.154 4.111 4.320 -0.090 0.000 0.216 71 A C 2.340 179.921 177.584 -0.005 0.000 1.181 71 A CA 2.056 54.089 52.037 -0.006 0.000 0.620 71 A CB -1.499 17.500 19.000 -0.002 0.000 0.819 71 A HN 0.118 nan 8.150 nan 0.000 0.442 72 S N -0.756 114.941 115.700 -0.005 0.000 2.368 72 S HA -0.199 4.217 4.470 -0.090 0.000 0.225 72 S C 1.942 176.534 174.600 -0.012 0.000 1.030 72 S CA 1.476 59.673 58.200 -0.005 0.000 0.999 72 S CB -0.685 62.510 63.200 -0.008 0.000 0.844 72 S HN 0.727 nan 8.310 nan 0.000 0.459 73 C N 1.345 120.632 119.300 -0.022 0.000 2.446 73 C HA -0.014 4.392 4.460 -0.090 0.000 0.277 73 C C 2.673 177.656 174.990 -0.011 0.000 1.275 73 C CA 0.439 59.438 59.018 -0.030 0.000 1.727 73 C CB -1.171 26.545 27.740 -0.040 0.000 2.010 73 C HN 0.671 nan 8.230 nan 0.000 0.486 74 E N 1.014 121.206 120.200 -0.013 0.000 2.085 74 E HA -0.293 4.003 4.350 -0.090 0.000 0.194 74 E C 2.042 178.649 176.600 0.011 0.000 0.994 74 E CA 1.739 58.134 56.400 -0.008 0.000 0.801 74 E CB -0.095 29.592 29.700 -0.022 0.000 0.743 74 E HN 0.613 nan 8.360 nan 0.000 0.453 75 E N 0.598 120.805 120.200 0.011 0.000 2.106 75 E HA -0.137 4.159 4.350 -0.090 0.000 0.192 75 E C 1.885 178.510 176.600 0.042 0.000 0.984 75 E CA 1.066 57.479 56.400 0.021 0.000 0.806 75 E CB -0.260 29.449 29.700 0.014 0.000 0.750 75 E HN 0.383 nan 8.360 nan 0.000 0.458 76 I N 0.412 121.006 120.570 0.039 0.000 2.127 76 I HA -0.276 3.840 4.170 -0.090 0.000 0.241 76 I C 1.949 178.123 176.117 0.095 0.000 1.075 76 I CA 0.791 62.126 61.300 0.058 0.000 1.334 76 I CB -0.310 37.700 38.000 0.016 0.000 1.040 76 I HN 0.208 nan 8.210 nan 0.000 0.405 77 I N 0.761 121.397 120.570 0.110 0.000 2.179 77 I HA -0.278 3.838 4.170 -0.090 0.000 0.242 77 I C 2.220 178.494 176.117 0.262 0.000 1.088 77 I CA 1.590 63.008 61.300 0.196 0.000 1.357 77 I CB -1.751 36.371 38.000 0.204 0.000 1.051 77 I HN 0.321 nan 8.210 nan 0.000 0.409 78 N N 0.979 119.779 118.700 0.166 0.000 2.149 78 N HA -0.141 4.545 4.740 -0.090 0.000 0.188 78 N C 2.004 177.602 175.510 0.147 0.000 1.019 78 N CA 1.432 54.573 53.050 0.150 0.000 0.857 78 N CB -0.328 38.188 38.487 0.048 0.000 0.997 78 N HN 0.264 nan 8.380 nan 0.000 0.426 79 S N -0.184 115.573 115.700 0.095 0.000 2.399 79 S HA -0.117 4.299 4.470 -0.090 0.000 0.231 79 S C 2.231 176.830 174.600 -0.001 0.000 1.022 79 S CA 0.641 58.863 58.200 0.037 0.000 0.983 79 S CB -0.459 62.761 63.200 0.033 0.000 0.803 79 S HN 0.519 nan 8.310 nan 0.000 0.480 80 C N 0.953 120.293 119.300 0.068 0.000 2.432 80 C HA -0.048 4.358 4.460 -0.090 0.000 0.277 80 C C 2.238 177.202 174.990 -0.044 0.000 1.249 80 C CA 0.540 59.580 59.018 0.037 0.000 1.725 80 C CB -1.629 26.159 27.740 0.079 0.000 2.028 80 C HN 0.580 nan 8.230 nan 0.000 0.477 81 F N 0.958 120.923 119.950 0.026 0.000 2.134 81 F HA -0.080 4.394 4.527 -0.089 0.000 0.299 81 F C 2.727 178.508 175.800 -0.033 0.000 1.097 81 F CA 1.772 59.778 58.000 0.009 0.000 1.264 81 F CB -0.519 38.475 39.000 -0.010 0.000 1.001 81 F HN 0.171 nan 8.300 nan 0.000 0.479 82 R N -0.135 120.429 120.500 0.107 0.000 2.081 82 R HA -0.125 4.161 4.340 -0.090 0.000 0.235 82 R C 2.421 178.654 176.300 -0.112 0.000 1.131 82 R CA 1.261 57.364 56.100 0.005 0.000 0.960 82 R CB -0.743 29.551 30.300 -0.010 0.000 0.856 82 R HN 0.302 nan 8.270 nan 0.000 0.436 83 A N -0.107 122.534 122.820 -0.299 0.000 1.897 83 A HA -0.066 4.200 4.320 -0.090 0.000 0.215 83 A C 1.536 178.791 177.584 -0.549 0.000 1.181 83 A CA 1.126 52.778 52.037 -0.643 0.000 0.620 83 A CB -0.167 18.049 19.000 -1.306 0.000 0.821 83 A HN 0.323 nan 8.150 nan 0.000 0.443 84 F N -2.557 117.393 119.950 0.001 0.000 2.767 84 F HA 0.389 4.864 4.527 -0.088 0.000 0.323 84 F C 1.689 177.464 175.800 -0.042 0.000 1.091 84 F CA 0.330 58.315 58.000 -0.026 0.000 1.192 84 F CB 0.857 39.828 39.000 -0.048 0.000 1.056 84 F HN 0.377 nan 8.300 nan 0.000 0.571 85 G N 2.075 110.941 108.800 0.109 0.000 2.179 85 G HA2 -0.272 3.634 3.960 -0.090 0.000 0.260 85 G HA3 -0.272 3.634 3.960 -0.090 0.000 0.260 85 G C 0.138 175.077 174.900 0.066 0.000 0.977 85 G CA 0.259 45.430 45.100 0.119 0.000 0.641 85 G HN 0.526 nan 8.290 nan 0.000 0.533 86 R N -2.362 117.998 120.500 -0.232 0.000 2.728 86 R HA 0.632 4.918 4.340 -0.090 0.000 0.274 86 R C -1.571 174.217 176.300 -0.854 0.000 1.032 86 R CA -0.417 55.363 56.100 -0.533 0.000 0.866 86 R CB 0.772 30.976 30.300 -0.161 0.000 1.263 86 R HN 0.826 nan 8.270 nan 0.000 0.475 87 C N 1.760 120.559 119.300 -0.834 0.000 2.679 87 C HA 0.393 4.798 4.460 -0.090 0.000 0.354 87 C C -0.319 174.641 174.990 -0.050 0.000 1.067 87 C CA -0.332 58.453 59.018 -0.389 0.000 1.317 87 C CB 0.469 27.937 27.740 -0.453 0.000 1.843 87 C HN 1.021 nan 8.230 nan 0.000 0.459 88 D N 2.153 122.635 120.400 0.136 0.000 2.277 88 D HA 0.197 4.783 4.640 -0.090 0.000 0.209 88 D C 0.126 176.677 176.300 0.417 0.000 0.970 88 D CA 0.811 54.965 54.000 0.256 0.000 0.874 88 D CB 0.493 41.412 40.800 0.198 0.000 0.982 88 D HN 0.379 nan 8.370 nan 0.000 0.504 89 V N 1.119 121.229 119.914 0.328 0.000 2.760 89 V HA 0.399 4.465 4.120 -0.090 0.000 0.309 89 V C -1.487 174.587 176.094 -0.034 0.000 1.077 89 V CA -1.018 61.325 62.300 0.072 0.000 0.910 89 V CB 2.631 34.419 31.823 -0.059 0.000 1.008 89 V HN -0.040 nan 8.190 nan 0.000 0.424 90 L N 5.940 126.972 121.223 -0.319 0.000 2.333 90 L HA 0.790 5.076 4.340 -0.090 0.000 0.280 90 L C -0.880 175.855 176.870 -0.225 0.000 1.004 90 L CA -0.105 54.569 54.840 -0.276 0.000 0.820 90 L CB 1.897 43.665 42.059 -0.486 0.000 1.247 90 L HN 0.422 nan 8.230 nan 0.000 0.416 91 V N 5.168 125.000 119.914 -0.136 0.000 2.334 91 V HA 0.449 4.515 4.120 -0.090 0.000 0.281 91 V C -0.228 175.816 176.094 -0.082 0.000 1.016 91 V CA -0.698 61.535 62.300 -0.112 0.000 0.832 91 V CB 1.235 33.005 31.823 -0.088 0.000 0.999 91 V HN 0.724 nan 8.190 nan 0.000 0.439 92 N N 4.064 122.712 118.700 -0.087 0.000 2.555 92 N HA 0.130 4.816 4.740 -0.090 0.000 0.244 92 N C 0.643 176.130 175.510 -0.038 0.000 1.114 92 N CA 0.100 53.111 53.050 -0.066 0.000 0.963 92 N CB 1.010 39.455 38.487 -0.070 0.000 1.276 92 N HN 0.793 nan 8.380 nan 0.000 0.510 93 N N 1.385 120.076 118.700 -0.015 0.000 2.516 93 N HA 0.069 4.755 4.740 -0.090 0.000 0.197 93 N C 0.189 175.721 175.510 0.036 0.000 1.064 93 N CA -0.177 52.877 53.050 0.006 0.000 0.866 93 N CB 0.295 38.790 38.487 0.013 0.000 1.255 93 N HN 0.383 nan 8.380 nan 0.000 0.447 94 A N 0.298 123.153 122.820 0.059 0.000 2.565 94 A HA 0.402 4.668 4.320 -0.090 0.000 0.237 94 A C 0.001 177.636 177.584 0.085 0.000 1.053 94 A CA 0.487 52.584 52.037 0.101 0.000 0.755 94 A CB -0.114 18.968 19.000 0.137 0.000 0.980 94 A HN 0.295 nan 8.150 nan 0.000 0.506 95 S N 0.944 116.714 115.700 0.117 0.000 2.605 95 S HA 0.555 4.971 4.470 -0.090 0.000 0.279 95 S C -0.503 174.213 174.600 0.194 0.000 1.166 95 S CA 0.040 58.326 58.200 0.144 0.000 0.975 95 S CB 0.593 63.883 63.200 0.149 0.000 1.111 95 S HN 2.022 nan 8.310 nan 0.000 0.465 96 A N 3.647 126.587 122.820 0.200 0.000 2.340 96 A HA 0.802 5.068 4.320 -0.090 0.000 0.268 96 A C -0.692 177.049 177.584 0.260 0.000 1.100 96 A CA -0.313 51.860 52.037 0.226 0.000 0.803 96 A CB 0.138 19.246 19.000 0.180 0.000 1.043 96 A HN 1.384 nan 8.150 nan 0.000 0.488 97 F N 3.419 123.387 119.950 0.030 0.000 2.787 97 F HA 0.574 5.050 4.527 -0.085 0.000 0.340 97 F C -1.460 174.397 175.800 0.094 0.000 1.232 97 F CA -0.520 57.426 58.000 -0.091 0.000 1.051 97 F CB 1.100 39.972 39.000 -0.212 0.000 1.330 97 F HN 0.777 nan 8.300 nan 0.000 0.522 98 Y N 3.884 123.975 120.300 -0.349 0.000 2.662 98 Y HA 0.674 5.170 4.550 -0.089 0.000 0.334 98 Y C -3.267 172.136 175.900 -0.827 0.000 1.185 98 Y CA -2.978 54.841 58.100 -0.469 0.000 1.074 98 Y CB 0.340 38.667 38.460 -0.221 0.000 1.330 98 Y HN 0.254 nan 8.280 nan 0.000 0.458 99 P HA 0.226 nan 4.420 nan 0.000 0.271 99 P C -0.365 176.709 177.300 -0.376 0.000 1.218 99 P CA -0.031 62.401 63.100 -1.115 0.000 0.780 99 P CB 1.151 32.366 31.700 -0.808 0.000 0.901 100 T N -0.925 113.443 114.554 -0.310 0.000 3.305 100 T HA 0.406 4.702 4.350 -0.090 0.000 0.348 100 T C -2.772 171.872 174.700 -0.092 0.000 1.394 100 T CA -2.225 59.808 62.100 -0.111 0.000 1.549 100 T CB -0.083 68.753 68.868 -0.054 0.000 0.962 100 T HN 0.102 nan 8.240 nan 0.000 0.609 101 P HA 0.242 nan 4.420 nan 0.000 0.268 101 P C 0.858 178.144 177.300 -0.023 0.000 1.205 101 P CA -0.499 62.572 63.100 -0.048 0.000 0.771 101 P CB 0.849 32.524 31.700 -0.042 0.000 0.858 102 L N 1.422 122.640 121.223 -0.008 0.000 2.179 102 L HA 0.011 4.297 4.340 -0.090 0.000 0.208 102 L C 1.021 177.890 176.870 -0.002 0.000 1.096 102 L CA 0.856 55.695 54.840 -0.002 0.000 0.779 102 L CB -0.123 41.939 42.059 0.006 0.000 0.922 102 L HN 0.186 nan 8.230 nan 0.000 0.443 114 K N 1.135 121.487 120.400 -0.079 0.000 2.295 114 K HA 0.435 4.701 4.320 -0.090 0.000 0.270 114 K C 0.677 177.265 176.600 -0.020 0.000 1.011 114 K CA 0.153 56.409 56.287 -0.052 0.000 0.953 114 K CB 0.888 33.343 32.500 -0.076 0.000 0.956 114 K HN 0.708 nan 8.250 nan 0.000 0.477 115 T N -1.786 112.766 114.554 -0.002 0.000 2.813 115 T HA -0.001 4.294 4.350 -0.090 0.000 0.297 115 T C 1.288 176.001 174.700 0.021 0.000 1.036 115 T CA -0.816 61.288 62.100 0.006 0.000 1.044 115 T CB 1.181 70.054 68.868 0.008 0.000 0.993 115 T HN 0.319 nan 8.240 nan 0.000 0.535 116 V N 1.602 121.527 119.914 0.019 0.000 2.407 116 V HA -0.149 3.917 4.120 -0.090 0.000 0.248 116 V C 2.681 178.794 176.094 0.032 0.000 1.055 116 V CA 2.291 64.607 62.300 0.027 0.000 1.049 116 V CB -0.946 30.886 31.823 0.015 0.000 0.662 116 V HN 0.966 nan 8.190 nan 0.000 0.455 117 E N -0.821 119.394 120.200 0.025 0.000 2.110 117 E HA -0.206 4.090 4.350 -0.090 0.000 0.193 117 E C 2.119 178.741 176.600 0.037 0.000 0.988 117 E CA 1.885 58.300 56.400 0.025 0.000 0.804 117 E CB -1.171 28.540 29.700 0.017 0.000 0.745 117 E HN 0.579 nan 8.360 nan 0.000 0.458 118 T N 1.780 116.361 114.554 0.044 0.000 2.777 118 T HA -0.130 4.166 4.350 -0.090 0.000 0.266 118 T C 1.986 176.749 174.700 0.105 0.000 1.040 118 T CA 1.534 63.672 62.100 0.062 0.000 1.141 118 T CB -0.129 68.770 68.868 0.051 0.000 0.868 118 T HN 0.249 nan 8.240 nan 0.000 0.444 119 Q N 0.244 120.117 119.800 0.122 0.000 2.084 119 Q HA -0.075 4.211 4.340 -0.090 0.000 0.202 119 Q C 2.544 178.605 176.000 0.102 0.000 0.978 119 Q CA 1.192 57.111 55.803 0.193 0.000 0.844 119 Q CB -0.383 28.473 28.738 0.196 0.000 0.898 119 Q HN 0.338 nan 8.270 nan 0.000 0.426 120 V N 1.061 121.011 119.914 0.060 0.000 2.261 120 V HA -0.306 3.760 4.120 -0.090 0.000 0.246 120 V C 2.316 178.429 176.094 0.031 0.000 1.047 120 V CA 1.894 64.212 62.300 0.030 0.000 1.015 120 V CB -1.127 30.707 31.823 0.018 0.000 0.642 120 V HN 0.429 nan 8.190 nan 0.000 0.446 121 A N -0.436 122.408 122.820 0.040 0.000 1.892 121 A HA -0.288 3.978 4.320 -0.090 0.000 0.218 121 A C 2.189 179.800 177.584 0.045 0.000 1.188 121 A CA 2.239 54.298 52.037 0.036 0.000 0.631 121 A CB -0.510 18.513 19.000 0.038 0.000 0.822 121 A HN 0.662 nan 8.150 nan 0.000 0.447 122 E N -0.558 119.689 120.200 0.079 0.000 2.046 122 E HA -0.073 4.223 4.350 -0.090 0.000 0.190 122 E C 2.043 178.680 176.600 0.061 0.000 0.982 122 E CA 1.105 57.564 56.400 0.099 0.000 0.800 122 E CB -0.226 29.600 29.700 0.211 0.000 0.756 122 E HN 0.615 nan 8.360 nan 0.000 0.449 123 L N 0.729 121.963 121.223 0.018 0.000 2.095 123 L HA -0.112 4.174 4.340 -0.090 0.000 0.204 123 L C 2.294 179.164 176.870 0.001 0.000 1.080 123 L CA 0.439 55.266 54.840 -0.023 0.000 0.759 123 L CB -0.133 41.864 42.059 -0.104 0.000 0.914 123 L HN 0.176 nan 8.230 nan 0.000 0.439 124 I N -0.229 120.340 120.570 -0.002 0.000 2.500 124 I HA -0.056 4.060 4.170 -0.090 0.000 0.252 124 I C 2.596 178.712 176.117 -0.001 0.000 1.142 124 I CA 1.286 62.580 61.300 -0.010 0.000 1.451 124 I CB -1.881 36.110 38.000 -0.015 0.000 1.093 124 I HN 0.190 nan 8.210 nan 0.000 0.430 125 G N 1.569 110.375 108.800 0.010 0.000 2.453 125 G HA2 -0.277 3.629 3.960 -0.090 0.000 0.215 125 G HA3 -0.277 3.629 3.960 -0.090 0.000 0.215 125 G C 1.751 176.657 174.900 0.010 0.000 1.201 125 G CA 1.876 46.983 45.100 0.012 0.000 0.784 125 G HN 0.454 nan 8.290 nan 0.000 0.545 126 T N -0.880 113.685 114.554 0.018 0.000 2.777 126 T HA -0.079 4.216 4.350 -0.090 0.000 0.266 126 T C 2.042 176.754 174.700 0.021 0.000 1.040 126 T CA 1.400 63.513 62.100 0.022 0.000 1.141 126 T CB -0.259 68.643 68.868 0.056 0.000 0.868 126 T HN 0.200 nan 8.240 nan 0.000 0.444 127 N N 1.145 119.857 118.700 0.020 0.000 2.424 127 N HA 0.296 4.982 4.740 -0.090 0.000 0.178 127 N C 1.599 177.097 175.510 -0.019 0.000 1.060 127 N CA 1.029 54.078 53.050 -0.002 0.000 0.901 127 N CB 0.286 38.752 38.487 -0.035 0.000 0.979 127 N HN 0.659 nan 8.380 nan 0.000 0.451 128 A N -0.045 122.770 122.820 -0.007 0.000 1.773 128 A HA 0.211 4.477 4.320 -0.090 0.000 0.210 128 A C 1.687 179.296 177.584 0.043 0.000 1.775 128 A CA -0.138 51.900 52.037 0.002 0.000 1.157 128 A CB 0.083 19.069 19.000 -0.024 0.000 1.119 128 A HN -0.052 nan 8.150 nan 0.000 0.501 129 I N 1.264 121.856 120.570 0.037 0.000 2.202 129 I HA -0.152 3.964 4.170 -0.090 0.000 0.242 129 I C 2.916 179.115 176.117 0.137 0.000 1.091 129 I CA 1.805 63.157 61.300 0.088 0.000 1.368 129 I CB -1.682 36.346 38.000 0.048 0.000 1.058 129 I HN 0.352 nan 8.210 nan 0.000 0.410 130 A N 1.687 124.542 122.820 0.058 0.000 1.883 130 A HA -0.123 4.143 4.320 -0.090 0.000 0.217 130 A C 0.256 177.847 177.584 0.013 0.000 1.186 130 A CA 1.716 53.764 52.037 0.018 0.000 0.624 130 A CB -2.058 16.923 19.000 -0.032 0.000 0.822 130 A HN 0.274 nan 8.150 nan 0.000 0.444 131 P HA -0.193 nan 4.420 nan 0.000 0.216 131 P C 1.465 178.791 177.300 0.043 0.000 1.150 131 P CA 1.325 64.428 63.100 0.006 0.000 0.843 131 P CB -0.156 31.549 31.700 0.008 0.000 0.787 132 F N -0.081 119.844 119.950 -0.041 0.000 2.146 132 F HA -0.123 4.349 4.527 -0.092 0.000 0.298 132 F C 1.888 177.675 175.800 -0.023 0.000 1.096 132 F CA 1.418 59.400 58.000 -0.031 0.000 1.275 132 F CB -0.903 38.081 39.000 -0.026 0.000 1.008 132 F HN -0.254 nan 8.300 nan 0.000 0.480 133 L N -0.150 121.001 121.223 -0.120 0.000 2.093 133 L HA -0.188 4.098 4.340 -0.090 0.000 0.208 133 L C 2.471 179.235 176.870 -0.177 0.000 1.085 133 L CA 1.005 55.713 54.840 -0.219 0.000 0.755 133 L CB -0.720 41.325 42.059 -0.023 0.000 0.904 133 L HN 0.225 nan 8.230 nan 0.000 0.435 134 L N -0.875 120.287 121.223 -0.102 0.000 2.083 134 L HA -0.198 4.087 4.340 -0.090 0.000 0.209 134 L C 2.610 179.453 176.870 -0.045 0.000 1.083 134 L CA 1.405 56.209 54.840 -0.060 0.000 0.752 134 L CB -0.765 41.257 42.059 -0.062 0.000 0.899 134 L HN 0.238 nan 8.230 nan 0.000 0.433 135 T N -0.438 114.050 114.554 -0.111 0.000 2.708 135 T HA -0.275 4.021 4.350 -0.090 0.000 0.266 135 T C 1.838 176.485 174.700 -0.088 0.000 1.037 135 T CA 1.738 63.780 62.100 -0.096 0.000 1.146 135 T CB -0.196 68.599 68.868 -0.122 0.000 0.865 135 T HN 0.285 nan 8.240 nan 0.000 0.435 136 M N 0.975 120.416 119.600 -0.264 0.000 2.080 136 M HA -0.152 4.274 4.480 -0.090 0.000 0.260 136 M C 2.332 178.551 176.300 -0.135 0.000 1.068 136 M CA 1.670 56.806 55.300 -0.274 0.000 1.109 136 M CB -0.212 32.105 32.600 -0.472 0.000 1.342 136 M HN 0.097 nan 8.290 nan 0.000 0.405 137 S N 0.133 115.779 115.700 -0.090 0.000 2.368 137 S HA -0.146 4.270 4.470 -0.090 0.000 0.225 137 S C 1.518 176.137 174.600 0.033 0.000 1.030 137 S CA 1.510 59.689 58.200 -0.035 0.000 0.999 137 S CB -0.628 62.564 63.200 -0.013 0.000 0.844 137 S HN 0.638 nan 8.310 nan 0.000 0.459 138 F N 2.489 122.411 119.950 -0.046 0.000 2.102 138 F HA -0.137 4.339 4.527 -0.085 0.000 0.298 138 F C 2.310 178.106 175.800 -0.007 0.000 1.105 138 F CA 1.282 59.293 58.000 0.018 0.000 1.239 138 F CB -0.625 38.375 39.000 -0.001 0.000 0.991 138 F HN 0.180 nan 8.300 nan 0.000 0.474 139 A N -0.115 122.777 122.820 0.120 0.000 1.898 139 A HA -0.204 4.062 4.320 -0.090 0.000 0.216 139 A C 2.127 179.602 177.584 -0.182 0.000 1.181 139 A CA 1.734 53.739 52.037 -0.054 0.000 0.620 139 A CB -0.840 18.108 19.000 -0.086 0.000 0.819 139 A HN 0.616 nan 8.150 nan 0.000 0.442 140 Q N -1.146 118.560 119.800 -0.156 0.000 2.230 140 Q HA -0.046 4.240 4.340 -0.090 0.000 0.202 140 Q C 2.024 177.911 176.000 -0.188 0.000 0.963 140 Q CA 0.554 56.258 55.803 -0.166 0.000 0.866 140 Q CB -0.053 28.602 28.738 -0.140 0.000 0.931 140 Q HN 0.348 nan 8.270 nan 0.000 0.452 141 R N 0.437 120.803 120.500 -0.223 0.000 2.237 141 R HA 0.012 4.298 4.340 -0.090 0.000 0.219 141 R C 0.739 176.860 176.300 -0.298 0.000 1.080 141 R CA 0.655 56.538 56.100 -0.361 0.000 0.995 141 R CB 0.004 30.017 30.300 -0.479 0.000 0.875 141 R HN 0.329 nan 8.270 nan 0.000 0.462 153 N N 1.643 120.371 118.700 0.047 0.000 2.725 153 N HA 0.362 5.047 4.740 -0.090 0.000 0.248 153 N C -1.464 174.107 175.510 0.103 0.000 1.402 153 N CA -0.371 52.715 53.050 0.060 0.000 0.766 153 N CB 0.345 38.858 38.487 0.043 0.000 1.223 153 N HN 0.732 nan 8.380 nan 0.000 0.515 154 L N 1.570 122.870 121.223 0.128 0.000 2.305 154 L HA 0.585 4.871 4.340 -0.090 0.000 0.281 154 L C 0.385 177.358 176.870 0.172 0.000 1.085 154 L CA -0.363 54.612 54.840 0.224 0.000 0.813 154 L CB 1.008 43.229 42.059 0.271 0.000 1.157 154 L HN 0.592 nan 8.230 nan 0.000 0.436 155 S N 3.336 119.110 115.700 0.124 0.000 2.588 155 S HA 0.720 5.136 4.470 -0.090 0.000 0.269 155 S C -1.046 173.416 174.600 -0.230 0.000 1.157 155 S CA -0.916 57.264 58.200 -0.034 0.000 0.824 155 S CB 1.722 64.898 63.200 -0.041 0.000 1.126 155 S HN 0.410 nan 8.310 nan 0.000 0.464 156 I N 1.403 121.820 120.570 -0.254 0.000 2.509 156 I HA 0.601 4.717 4.170 -0.090 0.000 0.293 156 I C -1.148 174.857 176.117 -0.188 0.000 1.020 156 I CA -1.139 59.969 61.300 -0.321 0.000 1.088 156 I CB 2.189 39.972 38.000 -0.361 0.000 1.267 156 I HN 0.501 nan 8.210 nan 0.000 0.430 157 V N 5.199 125.011 119.914 -0.170 0.000 2.487 157 V HA 0.392 4.458 4.120 -0.090 0.000 0.298 157 V C -0.422 175.612 176.094 -0.100 0.000 1.028 157 V CA -0.811 61.421 62.300 -0.114 0.000 0.860 157 V CB 1.750 33.514 31.823 -0.098 0.000 0.991 157 V HN 0.623 nan 8.190 nan 0.000 0.427 158 N N 4.455 123.108 118.700 -0.078 0.000 2.426 158 N HA 0.405 5.091 4.740 -0.090 0.000 0.275 158 N C -0.781 174.697 175.510 -0.053 0.000 1.019 158 N CA -0.574 52.437 53.050 -0.065 0.000 0.941 158 N CB 2.031 40.483 38.487 -0.058 0.000 1.123 158 N HN 0.427 nan 8.380 nan 0.000 0.486 159 L N 2.035 123.230 121.223 -0.046 0.000 2.325 159 L HA 0.170 4.456 4.340 -0.090 0.000 0.284 159 L C 1.054 177.898 176.870 -0.043 0.000 1.089 159 L CA 0.070 54.886 54.840 -0.040 0.000 0.836 159 L CB 0.120 42.160 42.059 -0.031 0.000 1.184 159 L HN 0.623 nan 8.230 nan 0.000 0.444 160 C N 4.246 123.516 119.300 -0.051 0.000 2.511 160 C HA 0.579 4.985 4.460 -0.090 0.000 0.221 160 C C -0.228 174.726 174.990 -0.061 0.000 2.963 160 C CA -0.260 58.717 59.018 -0.069 0.000 1.934 160 C CB 1.938 29.628 27.740 -0.083 0.000 2.827 160 C HN 0.889 nan 8.230 nan 0.000 0.360 161 D N -1.098 119.258 120.400 -0.074 0.000 2.861 161 D HA 0.402 4.988 4.640 -0.090 0.000 0.216 161 D C 0.171 176.437 176.300 -0.057 0.000 1.323 161 D CA 0.206 54.177 54.000 -0.049 0.000 0.917 161 D CB 1.830 42.627 40.800 -0.004 0.000 1.582 161 D HN 0.665 nan 8.370 nan 0.000 0.576 162 A N 3.740 126.534 122.820 -0.043 0.000 2.067 162 A HA -0.068 4.197 4.320 -0.090 0.000 0.219 162 A C 1.547 179.122 177.584 -0.015 0.000 1.158 162 A CA 0.893 52.911 52.037 -0.031 0.000 0.661 162 A CB -0.160 18.827 19.000 -0.022 0.000 0.801 162 A HN 0.560 nan 8.150 nan 0.000 0.452 163 M N 0.467 120.066 119.600 -0.003 0.000 2.453 163 M HA 0.059 4.485 4.480 -0.090 0.000 0.239 163 M C 1.727 178.053 176.300 0.043 0.000 1.151 163 M CA 0.304 55.625 55.300 0.034 0.000 0.989 163 M CB -0.669 31.964 32.600 0.055 0.000 1.548 163 M HN 0.386 nan 8.290 nan 0.000 0.479 164 V N -1.411 118.491 119.914 -0.019 0.000 2.469 164 V HA -0.195 3.871 4.120 -0.090 0.000 0.251 164 V C 1.283 177.429 176.094 0.086 0.000 1.064 164 V CA 1.882 64.147 62.300 -0.060 0.000 1.066 164 V CB -0.729 30.858 31.823 -0.394 0.000 0.667 164 V HN 0.283 nan 8.190 nan 0.000 0.461 165 D N -0.187 120.256 120.400 0.071 0.000 2.339 165 D HA 0.108 4.694 4.640 -0.090 0.000 0.217 165 D C 0.846 177.211 176.300 0.109 0.000 1.050 165 D CA 0.479 54.556 54.000 0.128 0.000 0.856 165 D CB 0.309 41.166 40.800 0.095 0.000 0.922 165 D HN 0.638 nan 8.370 nan 0.000 0.518 166 Q N 0.987 120.848 119.800 0.103 0.000 2.928 166 Q HA 0.210 4.496 4.340 -0.090 0.000 0.353 166 Q C -2.349 173.727 176.000 0.126 0.000 0.870 166 Q CA -1.243 54.623 55.803 0.105 0.000 0.963 166 Q CB 2.155 30.949 28.738 0.093 0.000 1.419 166 Q HN 0.089 nan 8.270 nan 0.000 0.396 170 A N 2.959 125.903 122.820 0.206 0.000 3.028 170 A HA -0.166 4.100 4.320 -0.090 0.000 0.248 170 A C -0.383 177.183 177.584 -0.030 0.000 1.316 170 A CA 1.488 53.569 52.037 0.074 0.000 1.003 170 A CB -2.607 16.394 19.000 0.001 0.000 1.148 170 A HN 1.060 nan 8.150 nan 0.000 0.828 171 F N 0.609 120.588 119.950 0.050 0.000 2.923 171 F HA 0.296 4.770 4.527 -0.088 0.000 0.314 171 F C 1.743 177.609 175.800 0.109 0.000 1.196 171 F CA 0.712 58.749 58.000 0.061 0.000 1.320 171 F CB 0.284 39.343 39.000 0.097 0.000 0.953 171 F HN 0.185 nan 8.300 nan 0.000 0.505 172 S N 0.321 116.112 115.700 0.152 0.000 2.359 172 S HA -0.220 4.195 4.470 -0.090 0.000 0.223 172 S C 2.235 176.890 174.600 0.091 0.000 1.039 172 S CA 1.532 59.798 58.200 0.109 0.000 1.042 172 S CB -0.282 62.948 63.200 0.050 0.000 0.915 172 S HN 0.450 nan 8.310 nan 0.000 0.439 173 L N -0.381 120.878 121.223 0.059 0.000 2.056 173 L HA -0.108 4.178 4.340 -0.090 0.000 0.207 173 L C 2.347 179.248 176.870 0.052 0.000 1.078 173 L CA 1.514 56.372 54.840 0.029 0.000 0.749 173 L CB -0.573 41.481 42.059 -0.008 0.000 0.901 173 L HN 0.356 nan 8.230 nan 0.000 0.433 174 Y N 1.151 121.456 120.300 0.009 0.000 2.114 174 Y HA -0.321 4.173 4.550 -0.093 0.000 0.282 174 Y C 2.483 178.459 175.900 0.127 0.000 1.165 174 Y CA 1.879 60.029 58.100 0.084 0.000 1.148 174 Y CB -0.347 38.249 38.460 0.226 0.000 0.972 174 Y HN 0.214 nan 8.280 nan 0.000 0.504 175 N N -0.072 118.657 118.700 0.048 0.000 2.270 175 N HA -0.148 4.538 4.740 -0.090 0.000 0.181 175 N C 1.855 177.385 175.510 0.033 0.000 1.016 175 N CA 1.667 54.714 53.050 -0.005 0.000 0.870 175 N CB -0.269 38.339 38.487 0.202 0.000 0.979 175 N HN 0.490 nan 8.380 nan 0.000 0.431 176 M N 0.273 119.884 119.600 0.018 0.000 2.108 176 M HA -0.093 4.333 4.480 -0.090 0.000 0.261 176 M C 2.319 178.606 176.300 -0.022 0.000 1.066 176 M CA 1.658 56.959 55.300 0.002 0.000 1.107 176 M CB -0.628 31.961 32.600 -0.017 0.000 1.356 176 M HN 0.133 nan 8.290 nan 0.000 0.406 177 G N 0.567 109.315 108.800 -0.087 0.000 2.446 177 G HA2 -0.199 3.706 3.960 -0.090 0.000 0.217 177 G HA3 -0.199 3.706 3.960 -0.090 0.000 0.217 177 G C 1.671 176.484 174.900 -0.145 0.000 1.168 177 G CA 0.779 45.812 45.100 -0.112 0.000 0.771 177 G HN 0.239 nan 8.290 nan 0.000 0.551 178 K N 0.182 120.419 120.400 -0.271 0.000 2.097 178 K HA -0.024 4.242 4.320 -0.090 0.000 0.205 178 K C 2.086 178.589 176.600 -0.162 0.000 1.050 178 K CA 0.734 56.865 56.287 -0.259 0.000 0.938 178 K CB -0.652 31.608 32.500 -0.400 0.000 0.718 178 K HN 0.437 nan 8.250 nan 0.000 0.442 179 H N 0.544 119.537 119.070 -0.128 0.000 2.319 179 H HA -0.062 4.442 4.556 -0.086 0.000 0.299 179 H C 1.946 177.235 175.328 -0.066 0.000 1.092 179 H CA 1.627 57.630 56.048 -0.076 0.000 1.302 179 H CB 0.097 29.824 29.762 -0.059 0.000 1.373 179 H HN 0.201 nan 8.280 nan 0.000 0.497 180 A N 1.046 123.898 122.820 0.053 0.000 1.940 180 A HA -0.156 4.110 4.320 -0.090 0.000 0.219 180 A C 2.480 180.056 177.584 -0.014 0.000 1.176 180 A CA 1.299 53.338 52.037 0.002 0.000 0.631 180 A CB -0.708 18.276 19.000 -0.027 0.000 0.814 180 A HN 0.283 nan 8.150 nan 0.000 0.446 181 L N -0.146 121.057 121.223 -0.034 0.000 2.093 181 L HA -0.090 4.196 4.340 -0.090 0.000 0.208 181 L C 2.412 179.260 176.870 -0.037 0.000 1.085 181 L CA 1.691 56.509 54.840 -0.037 0.000 0.755 181 L CB -0.529 41.493 42.059 -0.061 0.000 0.904 181 L HN 0.167 nan 8.230 nan 0.000 0.435 182 V N -0.073 119.808 119.914 -0.055 0.000 2.287 182 V HA -0.240 3.826 4.120 -0.090 0.000 0.248 182 V C 2.613 178.698 176.094 -0.015 0.000 1.053 182 V CA 1.851 64.122 62.300 -0.048 0.000 1.027 182 V CB -1.648 30.128 31.823 -0.078 0.000 0.646 182 V HN 0.611 nan 8.190 nan 0.000 0.447 183 G N -0.185 108.616 108.800 0.002 0.000 2.440 183 G HA2 -0.269 3.637 3.960 -0.090 0.000 0.218 183 G HA3 -0.269 3.637 3.960 -0.090 0.000 0.218 183 G C 1.579 176.486 174.900 0.012 0.000 1.154 183 G CA 1.175 46.280 45.100 0.009 0.000 0.767 183 G HN 0.434 nan 8.290 nan 0.000 0.552 184 L N 1.140 122.372 121.223 0.015 0.000 2.012 184 L HA -0.048 4.238 4.340 -0.090 0.000 0.210 184 L C 2.903 179.790 176.870 0.028 0.000 1.073 184 L CA 2.710 57.577 54.840 0.045 0.000 0.748 184 L CB -1.152 40.945 42.059 0.064 0.000 0.891 184 L HN 0.203 nan 8.230 nan 0.000 0.431 185 T N -0.493 114.063 114.554 0.003 0.000 2.665 185 T HA -0.254 4.042 4.350 -0.090 0.000 0.268 185 T C 1.807 176.505 174.700 -0.003 0.000 1.035 185 T CA 2.012 64.106 62.100 -0.010 0.000 1.151 185 T CB -0.237 68.617 68.868 -0.024 0.000 0.862 185 T HN 0.524 nan 8.240 nan 0.000 0.438 186 Q N 0.490 120.291 119.800 0.002 0.000 2.046 186 Q HA -0.022 4.264 4.340 -0.090 0.000 0.200 186 Q C 2.818 178.827 176.000 0.014 0.000 0.975 186 Q CA 1.375 57.181 55.803 0.005 0.000 0.836 186 Q CB -0.207 28.534 28.738 0.006 0.000 0.896 186 Q HN 0.379 nan 8.270 nan 0.000 0.428 187 S N 0.855 116.570 115.700 0.025 0.000 2.368 187 S HA -0.123 4.293 4.470 -0.090 0.000 0.224 187 S C 2.076 176.705 174.600 0.047 0.000 1.029 187 S CA 1.008 59.231 58.200 0.038 0.000 0.988 187 S CB -0.250 62.979 63.200 0.050 0.000 0.838 187 S HN 0.480 nan 8.310 nan 0.000 0.462 188 A N 1.476 124.324 122.820 0.046 0.000 1.930 188 A HA 0.148 4.414 4.320 -0.090 0.000 0.217 188 A C 2.321 179.921 177.584 0.028 0.000 1.175 188 A CA 1.610 53.670 52.037 0.038 0.000 0.627 188 A CB -0.982 18.032 19.000 0.022 0.000 0.815 188 A HN 0.499 nan 8.150 nan 0.000 0.443 189 A N -0.388 122.441 122.820 0.014 0.000 1.877 189 A HA -0.054 4.212 4.320 -0.090 0.000 0.216 189 A C 2.138 179.732 177.584 0.016 0.000 1.186 189 A CA 1.730 53.770 52.037 0.005 0.000 0.620 189 A CB -0.652 18.340 19.000 -0.014 0.000 0.822 189 A HN 0.617 nan 8.150 nan 0.000 0.443 190 L N -0.148 121.086 121.223 0.020 0.000 1.989 190 L HA -0.169 4.117 4.340 -0.090 0.000 0.211 190 L C 2.373 179.274 176.870 0.052 0.000 1.071 190 L CA 2.746 57.601 54.840 0.025 0.000 0.749 190 L CB -0.484 41.590 42.059 0.025 0.000 0.890 190 L HN 0.607 nan 8.230 nan 0.000 0.431 191 E N -1.058 119.185 120.200 0.071 0.000 2.216 191 E HA -0.122 4.174 4.350 -0.090 0.000 0.192 191 E C 2.021 178.733 176.600 0.186 0.000 0.988 191 E CA 0.653 57.120 56.400 0.113 0.000 0.834 191 E CB -0.016 29.740 29.700 0.093 0.000 0.772 191 E HN 0.574 nan 8.360 nan 0.000 0.479 192 L N -0.011 121.299 121.223 0.144 0.000 2.567 192 L HA 0.202 4.487 4.340 -0.090 0.000 0.225 192 L C 2.367 179.375 176.870 0.230 0.000 1.119 192 L CA 0.284 55.251 54.840 0.211 0.000 0.871 192 L CB -0.072 42.047 42.059 0.100 0.000 1.036 192 L HN 0.139 nan 8.230 nan 0.000 0.459 193 A N 1.473 124.368 122.820 0.125 0.000 1.883 193 A HA -0.129 4.136 4.320 -0.090 0.000 0.217 193 A C -0.006 177.609 177.584 0.051 0.000 1.186 193 A CA 1.584 53.657 52.037 0.060 0.000 0.624 193 A CB -1.702 17.300 19.000 0.002 0.000 0.822 193 A HN 0.265 nan 8.150 nan 0.000 0.444 194 P HA -0.157 nan 4.420 nan 0.000 0.220 194 P C 0.330 177.496 177.300 -0.223 0.000 1.144 194 P CA 1.109 64.131 63.100 -0.130 0.000 0.800 194 P CB -0.178 31.381 31.700 -0.236 0.000 0.772 195 Y N -2.210 118.098 120.300 0.014 0.000 2.466 195 Y HA 0.368 4.863 4.550 -0.092 0.000 0.272 195 Y C 1.884 177.800 175.900 0.027 0.000 1.169 195 Y CA 0.401 58.512 58.100 0.019 0.000 1.285 195 Y CB -0.512 37.963 38.460 0.024 0.000 1.078 195 Y HN -0.032 nan 8.280 nan 0.000 0.523 196 G N 0.880 109.761 108.800 0.135 0.000 2.143 196 G HA2 -0.301 3.604 3.960 -0.090 0.000 0.249 196 G HA3 -0.301 3.604 3.960 -0.090 0.000 0.249 196 G C 0.015 174.984 174.900 0.116 0.000 0.981 196 G CA 0.022 45.179 45.100 0.095 0.000 0.665 196 G HN 0.336 nan 8.290 nan 0.000 0.528 197 I N 1.228 121.890 120.570 0.154 0.000 2.304 197 I HA 0.367 4.482 4.170 -0.090 0.000 0.291 197 I C 0.964 177.131 176.117 0.083 0.000 1.018 197 I CA -0.678 60.717 61.300 0.158 0.000 1.260 197 I CB 0.849 38.986 38.000 0.227 0.000 1.390 197 I HN 0.027 nan 8.210 nan 0.000 0.475 198 R N 4.960 125.485 120.500 0.042 0.000 2.457 198 R HA 0.675 4.960 4.340 -0.090 0.000 0.284 198 R C -1.063 175.216 176.300 -0.035 0.000 1.024 198 R CA -0.694 55.400 56.100 -0.009 0.000 1.025 198 R CB 1.799 32.080 30.300 -0.032 0.000 1.063 198 R HN 0.339 nan 8.270 nan 0.000 0.493 199 V N 3.348 123.236 119.914 -0.043 0.000 2.482 199 V HA 0.380 4.446 4.120 -0.090 0.000 0.295 199 V C -0.542 175.520 176.094 -0.052 0.000 1.026 199 V CA -0.880 61.384 62.300 -0.059 0.000 0.856 199 V CB 1.555 33.351 31.823 -0.045 0.000 1.001 199 V HN 0.802 nan 8.190 nan 0.000 0.424 200 N N 2.070 120.734 118.700 -0.061 0.000 2.697 200 N HA 0.766 5.452 4.740 -0.090 0.000 0.272 200 N C -0.366 175.118 175.510 -0.043 0.000 1.381 200 N CA -0.373 52.651 53.050 -0.043 0.000 0.797 200 N CB 2.856 41.319 38.487 -0.039 0.000 1.523 200 N HN 0.807 nan 8.380 nan 0.000 0.518 201 G N -0.588 108.195 108.800 -0.028 0.000 2.574 201 G HA2 0.610 4.516 3.960 -0.090 0.000 0.299 201 G HA3 0.610 4.516 3.960 -0.090 0.000 0.299 201 G C -1.415 173.476 174.900 -0.016 0.000 1.298 201 G CA -0.332 44.749 45.100 -0.031 0.000 0.952 201 G HN 0.248 nan 8.290 nan 0.000 0.477 202 V N 0.354 120.255 119.914 -0.022 0.000 2.487 202 V HA 0.700 4.766 4.120 -0.090 0.000 0.298 202 V C 0.088 176.165 176.094 -0.029 0.000 1.028 202 V CA -0.694 61.597 62.300 -0.015 0.000 0.860 202 V CB 1.574 33.390 31.823 -0.011 0.000 0.991 202 V HN 1.166 nan 8.190 nan 0.000 0.427 203 A N 7.215 130.017 122.820 -0.029 0.000 2.508 203 A HA 0.812 5.077 4.320 -0.090 0.000 0.336 203 A C -2.769 174.790 177.584 -0.041 0.000 1.360 203 A CA -1.618 50.395 52.037 -0.040 0.000 0.841 203 A CB 0.519 19.494 19.000 -0.042 0.000 1.136 203 A HN 0.588 nan 8.150 nan 0.000 0.489 204 P HA 0.278 nan 4.420 nan 0.000 0.272 204 P C 0.960 178.219 177.300 -0.068 0.000 1.223 204 P CA 0.248 63.311 63.100 -0.061 0.000 0.784 204 P CB 1.294 32.945 31.700 -0.081 0.000 0.923 205 G N 0.992 109.754 108.800 -0.063 0.000 2.722 205 G HA2 0.277 4.183 3.960 -0.090 0.000 0.201 205 G HA3 0.277 4.183 3.960 -0.090 0.000 0.201 205 G C -0.295 174.534 174.900 -0.119 0.000 1.926 205 G CA -0.009 45.054 45.100 -0.061 0.000 0.872 205 G HN 0.527 nan 8.290 nan 0.000 0.581 206 V N -0.742 119.114 119.914 -0.097 0.000 2.383 206 V HA 0.706 4.772 4.120 -0.090 0.000 0.275 206 V C 0.156 176.181 176.094 -0.115 0.000 1.036 206 V CA 0.003 62.207 62.300 -0.160 0.000 0.889 206 V CB 0.746 32.493 31.823 -0.126 0.000 0.985 206 V HN 0.521 nan 8.190 nan 0.000 0.459 207 S N 4.579 120.191 115.700 -0.148 0.000 4.225 207 S HA 0.597 5.012 4.470 -0.090 0.000 0.215 207 S C 0.150 174.681 174.600 -0.115 0.000 1.051 207 S CA -0.828 57.309 58.200 -0.106 0.000 1.729 207 S CB 0.392 63.532 63.200 -0.100 0.000 0.892 207 S HN 0.795 nan 8.310 nan 0.000 0.720 208 L N 2.798 123.958 121.223 -0.105 0.000 2.615 208 L HA 0.159 4.445 4.340 -0.090 0.000 0.271 208 L C -0.373 176.424 176.870 -0.123 0.000 1.183 208 L CA -0.148 54.638 54.840 -0.090 0.000 0.933 208 L CB -0.351 41.666 42.059 -0.070 0.000 1.199 208 L HN 0.444 nan 8.230 nan 0.000 0.487 209 L N 5.613 126.776 121.223 -0.100 0.000 2.475 209 L HA 0.306 4.592 4.340 -0.090 0.000 0.253 209 L C -1.823 175.003 176.870 -0.074 0.000 1.198 209 L CA -1.585 53.185 54.840 -0.116 0.000 0.814 209 L CB -0.030 41.987 42.059 -0.070 0.000 1.134 209 L HN 0.418 nan 8.230 nan 0.000 0.478 210 P HA 0.005 nan 4.420 nan 0.000 0.271 210 P C 0.728 178.037 177.300 0.016 0.000 1.216 210 P CA -0.413 62.690 63.100 0.004 0.000 0.776 210 P CB 0.710 32.445 31.700 0.058 0.000 0.881 211 V N 1.004 120.931 119.914 0.021 0.000 2.392 211 V HA -0.250 3.816 4.120 -0.090 0.000 0.249 211 V C 1.902 178.014 176.094 0.029 0.000 1.059 211 V CA 2.079 64.391 62.300 0.021 0.000 1.051 211 V CB -2.059 29.775 31.823 0.019 0.000 0.658 211 V HN 0.510 nan 8.190 nan 0.000 0.455 212 A N -0.071 122.774 122.820 0.041 0.000 2.066 212 A HA 0.162 4.428 4.320 -0.090 0.000 0.218 212 A C 1.583 179.198 177.584 0.050 0.000 1.157 212 A CA 1.108 53.171 52.037 0.044 0.000 0.670 212 A CB -0.420 18.610 19.000 0.051 0.000 0.804 212 A HN 0.662 nan 8.150 nan 0.000 0.453 213 M N 1.144 120.778 119.600 0.056 0.000 2.238 213 M HA 0.354 4.780 4.480 -0.090 0.000 0.350 213 M C 0.659 176.996 176.300 0.061 0.000 1.321 213 M CA -0.034 55.308 55.300 0.070 0.000 1.097 213 M CB 0.440 33.085 32.600 0.075 0.000 1.713 213 M HN 0.286 nan 8.290 nan 0.000 0.455 214 G N 2.862 111.701 108.800 0.065 0.000 2.569 214 G HA2 0.047 3.953 3.960 -0.090 0.000 0.249 214 G HA3 0.047 3.953 3.960 -0.090 0.000 0.249 214 G C 0.325 175.261 174.900 0.060 0.000 1.216 214 G CA -0.394 44.739 45.100 0.054 0.000 0.845 214 G HN 0.948 nan 8.290 nan 0.000 0.568 215 E N 0.199 120.427 120.200 0.046 0.000 2.085 215 E HA -0.175 4.121 4.350 -0.090 0.000 0.194 215 E C 2.113 178.744 176.600 0.053 0.000 0.994 215 E CA 1.940 58.367 56.400 0.046 0.000 0.801 215 E CB -0.104 29.616 29.700 0.032 0.000 0.743 215 E HN 0.723 nan 8.360 nan 0.000 0.453 216 E N -0.118 120.110 120.200 0.046 0.000 2.077 216 E HA -0.202 4.093 4.350 -0.090 0.000 0.193 216 E C 1.986 178.619 176.600 0.055 0.000 0.989 216 E CA 1.062 57.486 56.400 0.040 0.000 0.800 216 E CB -0.056 29.662 29.700 0.029 0.000 0.746 216 E HN 0.337 nan 8.360 nan 0.000 0.452 217 E N 0.322 120.570 120.200 0.081 0.000 2.106 217 E HA -0.190 4.106 4.350 -0.090 0.000 0.192 217 E C 1.908 178.642 176.600 0.225 0.000 0.984 217 E CA 0.828 57.307 56.400 0.132 0.000 0.806 217 E CB 0.166 29.962 29.700 0.160 0.000 0.750 217 E HN 0.146 nan 8.360 nan 0.000 0.458 218 K N 0.542 121.051 120.400 0.181 0.000 2.032 218 K HA -0.167 4.099 4.320 -0.090 0.000 0.209 218 K C 1.793 178.495 176.600 0.169 0.000 1.048 218 K CA 1.551 57.949 56.287 0.185 0.000 0.927 218 K CB -0.070 32.489 32.500 0.099 0.000 0.712 218 K HN 0.065 nan 8.250 nan 0.000 0.441 219 D N 0.644 121.104 120.400 0.100 0.000 2.178 219 D HA -0.150 4.436 4.640 -0.090 0.000 0.201 219 D C 1.722 178.048 176.300 0.044 0.000 0.980 219 D CA 1.026 55.064 54.000 0.064 0.000 0.842 219 D CB -0.002 40.819 40.800 0.035 0.000 0.948 219 D HN 0.166 nan 8.370 nan 0.000 0.472 220 K N -0.542 119.871 120.400 0.021 0.000 2.057 220 K HA -0.156 4.109 4.320 -0.090 0.000 0.207 220 K C 2.101 178.622 176.600 -0.133 0.000 1.049 220 K CA 1.076 57.308 56.287 -0.093 0.000 0.931 220 K CB -0.118 32.277 32.500 -0.174 0.000 0.714 220 K HN 0.162 nan 8.250 nan 0.000 0.440 221 W N 0.882 122.179 121.300 -0.005 0.000 2.381 221 W HA -0.041 4.565 4.660 -0.090 0.000 0.301 221 W C 2.375 178.884 176.519 -0.017 0.000 1.205 221 W CA 0.848 58.186 57.345 -0.012 0.000 1.285 221 W CB -0.066 29.386 29.460 -0.014 0.000 1.133 221 W HN 0.051 nan 8.180 nan 0.000 0.521 222 R N 0.236 120.863 120.500 0.211 0.000 2.094 222 R HA -0.179 4.107 4.340 -0.090 0.000 0.239 222 R C 2.095 178.432 176.300 0.062 0.000 1.137 222 R CA 1.791 57.958 56.100 0.112 0.000 0.943 222 R CB -0.614 29.732 30.300 0.076 0.000 0.850 222 R HN 0.151 nan 8.270 nan 0.000 0.433 223 R N 0.736 121.254 120.500 0.030 0.000 2.249 223 R HA -0.127 4.159 4.340 -0.090 0.000 0.230 223 R C 1.845 178.135 176.300 -0.016 0.000 1.121 223 R CA 1.167 57.265 56.100 -0.003 0.000 0.997 223 R CB -0.056 30.230 30.300 -0.024 0.000 0.867 223 R HN 0.268 nan 8.270 nan 0.000 0.465 224 K N 0.117 120.511 120.400 -0.009 0.000 2.296 224 K HA 0.030 4.296 4.320 -0.090 0.000 0.200 224 K C 0.332 176.937 176.600 0.008 0.000 1.048 224 K CA 0.427 56.703 56.287 -0.019 0.000 0.966 224 K CB 0.393 32.880 32.500 -0.021 0.000 0.754 224 K HN -0.069 nan 8.250 nan 0.000 0.466 225 V N 3.265 123.198 119.914 0.032 0.000 2.405 225 V HA 0.047 4.113 4.120 -0.090 0.000 0.264 225 V C -1.726 174.371 176.094 0.004 0.000 1.048 225 V CA -1.240 61.076 62.300 0.026 0.000 0.966 225 V CB 1.004 32.849 31.823 0.036 0.000 1.015 225 V HN 0.007 nan 8.190 nan 0.000 0.477 226 P HA -0.133 nan 4.420 nan 0.000 0.216 226 P C 0.610 177.905 177.300 -0.009 0.000 1.153 226 P CA 0.783 63.874 63.100 -0.014 0.000 0.858 226 P CB 0.192 31.881 31.700 -0.018 0.000 0.789 227 L N -0.527 120.693 121.223 -0.006 0.000 2.375 227 L HA 0.452 4.738 4.340 -0.090 0.000 0.276 227 L C 1.076 177.944 176.870 -0.004 0.000 1.162 227 L CA 0.438 55.274 54.840 -0.006 0.000 0.991 227 L CB -1.097 40.957 42.059 -0.009 0.000 1.315 227 L HN 0.286 nan 8.230 nan 0.000 0.431 228 G N 2.455 111.253 108.800 -0.003 0.000 2.175 228 G HA2 -0.276 3.630 3.960 -0.090 0.000 0.244 228 G HA3 -0.276 3.630 3.960 -0.090 0.000 0.244 228 G C 0.563 175.465 174.900 0.003 0.000 0.982 228 G CA -0.066 45.033 45.100 -0.001 0.000 0.641 228 G HN 0.543 nan 8.290 nan 0.000 0.527 229 R N -0.910 119.593 120.500 0.005 0.000 3.322 229 R HA -0.211 4.075 4.340 -0.090 0.000 0.253 229 R C 0.711 177.022 176.300 0.019 0.000 0.987 229 R CA 2.048 58.155 56.100 0.012 0.000 0.666 229 R CB -2.301 28.003 30.300 0.006 0.000 1.072 229 R HN 1.334 nan 8.270 nan 0.000 0.447 230 R N -0.873 119.639 120.500 0.021 0.000 2.710 230 R HA 0.361 4.647 4.340 -0.090 0.000 0.270 230 R C -0.220 176.091 176.300 0.019 0.000 1.021 230 R CA -1.156 54.957 56.100 0.021 0.000 0.889 230 R CB 1.537 31.843 30.300 0.010 0.000 1.243 230 R HN 0.047 nan 8.270 nan 0.000 0.464 231 E N 2.044 122.254 120.200 0.015 0.000 2.392 231 E HA 0.284 4.580 4.350 -0.090 0.000 0.259 231 E C -0.424 176.168 176.600 -0.014 0.000 1.108 231 E CA -0.347 56.051 56.400 -0.002 0.000 0.916 231 E CB 0.907 30.597 29.700 -0.017 0.000 0.989 231 E HN 0.659 nan 8.360 nan 0.000 0.432 232 A N 2.387 125.191 122.820 -0.027 0.000 2.511 232 A HA 0.213 4.479 4.320 -0.090 0.000 0.242 232 A C 0.599 178.165 177.584 -0.030 0.000 1.069 232 A CA 0.139 52.159 52.037 -0.028 0.000 0.763 232 A CB -0.183 18.795 19.000 -0.036 0.000 1.001 232 A HN 0.729 nan 8.150 nan 0.000 0.498 233 S N 1.934 117.621 115.700 -0.023 0.000 2.593 233 S HA 0.419 4.835 4.470 -0.090 0.000 0.269 233 S C 1.326 175.910 174.600 -0.025 0.000 1.334 233 S CA -0.147 58.040 58.200 -0.022 0.000 1.015 233 S CB 1.073 64.264 63.200 -0.015 0.000 0.912 233 S HN 1.618 nan 8.310 nan 0.000 0.541 234 A N 0.750 123.555 122.820 -0.025 0.000 1.940 234 A HA -0.126 4.140 4.320 -0.090 0.000 0.219 234 A C 2.134 179.708 177.584 -0.018 0.000 1.176 234 A CA 1.709 53.732 52.037 -0.025 0.000 0.631 234 A CB -1.135 17.852 19.000 -0.022 0.000 0.814 234 A HN 1.013 nan 8.150 nan 0.000 0.446 235 E N -0.393 119.800 120.200 -0.013 0.000 2.110 235 E HA -0.262 4.034 4.350 -0.090 0.000 0.193 235 E C 2.145 178.741 176.600 -0.007 0.000 0.988 235 E CA 1.391 57.787 56.400 -0.007 0.000 0.804 235 E CB -0.141 29.557 29.700 -0.004 0.000 0.745 235 E HN 0.784 nan 8.360 nan 0.000 0.458 236 Q N -0.102 119.690 119.800 -0.012 0.000 2.084 236 Q HA -0.163 4.122 4.340 -0.090 0.000 0.202 236 Q C 2.254 178.246 176.000 -0.013 0.000 0.978 236 Q CA 1.193 56.987 55.803 -0.013 0.000 0.844 236 Q CB 0.025 28.753 28.738 -0.018 0.000 0.898 236 Q HN 0.368 nan 8.270 nan 0.000 0.426 237 I N 0.631 121.190 120.570 -0.018 0.000 2.179 237 I HA -0.223 3.893 4.170 -0.090 0.000 0.242 237 I C 2.379 178.490 176.117 -0.010 0.000 1.088 237 I CA 1.366 62.654 61.300 -0.019 0.000 1.357 237 I CB -1.632 36.349 38.000 -0.031 0.000 1.051 237 I HN 0.124 nan 8.210 nan 0.000 0.409 238 A N 0.662 123.476 122.820 -0.010 0.000 1.940 238 A HA -0.236 4.030 4.320 -0.090 0.000 0.219 238 A C 1.999 179.588 177.584 0.007 0.000 1.176 238 A CA 1.978 54.011 52.037 -0.007 0.000 0.631 238 A CB -0.663 18.332 19.000 -0.007 0.000 0.814 238 A HN 0.376 nan 8.150 nan 0.000 0.446 239 D N -0.008 120.400 120.400 0.014 0.000 2.123 239 D HA -0.101 4.485 4.640 -0.090 0.000 0.196 239 D C 2.182 178.521 176.300 0.066 0.000 0.992 239 D CA 1.604 55.623 54.000 0.032 0.000 0.833 239 D CB -0.318 40.491 40.800 0.016 0.000 0.954 239 D HN 0.458 nan 8.370 nan 0.000 0.455 240 A N 0.345 123.198 122.820 0.054 0.000 1.968 240 A HA -0.056 4.210 4.320 -0.090 0.000 0.217 240 A C 2.513 180.171 177.584 0.123 0.000 1.169 240 A CA 0.689 52.787 52.037 0.102 0.000 0.638 240 A CB -0.455 18.578 19.000 0.054 0.000 0.812 240 A HN 0.126 nan 8.150 nan 0.000 0.446 241 V N 0.601 120.544 119.914 0.048 0.000 2.295 241 V HA -0.243 3.823 4.120 -0.090 0.000 0.246 241 V C 2.406 178.499 176.094 -0.002 0.000 1.049 241 V CA 1.724 64.027 62.300 0.004 0.000 1.024 241 V CB -0.657 31.146 31.823 -0.034 0.000 0.648 241 V HN 0.495 nan 8.190 nan 0.000 0.447 242 I N -0.357 120.226 120.570 0.020 0.000 2.226 242 I HA -0.228 3.888 4.170 -0.090 0.000 0.245 242 I C 2.332 178.489 176.117 0.067 0.000 1.100 242 I CA 1.693 63.006 61.300 0.021 0.000 1.374 242 I CB -1.270 36.756 38.000 0.043 0.000 1.057 242 I HN 0.385 nan 8.210 nan 0.000 0.413 243 F N 1.745 121.690 119.950 -0.009 0.000 2.095 243 F HA -0.217 4.306 4.527 -0.007 0.000 0.298 243 F C 2.341 178.143 175.800 0.004 0.000 1.104 243 F CA 1.705 59.706 58.000 0.002 0.000 1.232 243 F CB -0.583 38.417 39.000 -0.000 0.000 0.987 243 F HN -0.055 nan 8.300 nan 0.000 0.475 244 L N 0.127 121.222 121.223 -0.213 0.000 2.141 244 L HA -0.142 4.144 4.340 -0.090 0.000 0.209 244 L C 2.446 179.173 176.870 -0.239 0.000 1.094 244 L CA 1.169 55.825 54.840 -0.308 0.000 0.763 244 L CB -0.697 41.305 42.059 -0.095 0.000 0.908 244 L HN 0.302 nan 8.230 nan 0.000 0.437 245 V N -3.646 116.177 119.914 -0.152 0.000 3.129 245 V HA 0.030 4.096 4.120 -0.090 0.000 0.259 245 V C 1.460 177.521 176.094 -0.055 0.000 1.116 245 V CA 0.391 62.635 62.300 -0.094 0.000 1.127 245 V CB -0.670 31.091 31.823 -0.102 0.000 0.742 245 V HN 0.406 nan 8.190 nan 0.000 0.474 246 S N 0.733 116.367 115.700 -0.109 0.000 2.624 246 S HA 0.501 4.916 4.470 -0.090 0.000 0.263 246 S C 1.478 176.027 174.600 -0.085 0.000 1.287 246 S CA 0.175 58.342 58.200 -0.055 0.000 0.990 246 S CB 0.907 64.088 63.200 -0.031 0.000 0.950 246 S HN 0.652 nan 8.310 nan 0.000 0.561 247 G N 0.293 109.075 108.800 -0.029 0.000 2.498 247 G HA2 -0.078 3.828 3.960 -0.090 0.000 0.219 247 G HA3 -0.078 3.828 3.960 -0.090 0.000 0.219 247 G C 1.151 176.033 174.900 -0.030 0.000 1.119 247 G CA 0.537 45.624 45.100 -0.021 0.000 0.766 247 G HN 0.705 nan 8.290 nan 0.000 0.552 248 S N 0.112 115.787 115.700 -0.043 0.000 2.561 248 S HA 0.268 4.684 4.470 -0.090 0.000 0.225 248 S C 1.779 176.304 174.600 -0.126 0.000 0.977 248 S CA 0.575 58.782 58.200 0.012 0.000 0.926 248 S CB 0.208 63.529 63.200 0.201 0.000 0.769 248 S HN 0.538 nan 8.310 nan 0.000 0.533 249 A N 1.173 123.794 122.820 -0.332 0.000 2.631 249 A HA 0.215 4.481 4.320 -0.090 0.000 0.294 249 A C 1.565 179.067 177.584 -0.138 0.000 1.156 249 A CA -0.452 51.349 52.037 -0.393 0.000 0.963 249 A CB -0.142 18.378 19.000 -0.799 0.000 1.202 249 A HN 0.517 nan 8.150 nan 0.000 0.523 250 Q N -1.530 118.245 119.800 -0.042 0.000 2.297 250 Q HA -0.185 4.101 4.340 -0.090 0.000 0.208 250 Q C 1.164 177.221 176.000 0.095 0.000 0.981 250 Q CA 1.752 57.568 55.803 0.021 0.000 0.876 250 Q CB -0.504 28.259 28.738 0.041 0.000 0.921 250 Q HN 0.649 nan 8.270 nan 0.000 0.446 251 Y N 0.818 121.103 120.300 -0.026 0.000 2.467 251 Y HA 0.387 4.879 4.550 -0.097 0.000 0.250 251 Y C -0.018 175.879 175.900 -0.004 0.000 1.155 251 Y CA -0.840 57.257 58.100 -0.006 0.000 1.249 251 Y CB 0.793 39.257 38.460 0.008 0.000 1.146 251 Y HN -0.040 nan 8.280 nan 0.000 0.524 252 I N 1.104 121.689 120.570 0.024 0.000 2.325 252 I HA 0.251 4.367 4.170 -0.090 0.000 0.291 252 I C 0.081 176.159 176.117 -0.066 0.000 1.019 252 I CA -0.065 61.228 61.300 -0.011 0.000 1.302 252 I CB 1.152 39.157 38.000 0.009 0.000 1.401 252 I HN -0.056 nan 8.210 nan 0.000 0.485 253 T N 3.604 118.109 114.554 -0.082 0.000 2.982 253 T HA 0.528 4.824 4.350 -0.090 0.000 0.321 253 T C 0.367 175.037 174.700 -0.051 0.000 1.229 253 T CA 0.317 62.375 62.100 -0.071 0.000 1.044 253 T CB 1.457 70.274 68.868 -0.085 0.000 1.184 253 T HN 0.963 nan 8.240 nan 0.000 0.477 254 G N 2.489 111.268 108.800 -0.034 0.000 2.143 254 G HA2 -0.208 3.698 3.960 -0.090 0.000 0.248 254 G HA3 -0.208 3.698 3.960 -0.090 0.000 0.248 254 G C 0.113 175.006 174.900 -0.011 0.000 0.991 254 G CA 0.420 45.507 45.100 -0.021 0.000 0.689 254 G HN 0.966 nan 8.290 nan 0.000 0.522 255 S N -0.329 115.368 115.700 -0.005 0.000 2.541 255 S HA 0.738 5.154 4.470 -0.090 0.000 0.283 255 S C 0.219 174.825 174.600 0.009 0.000 1.196 255 S CA -0.419 57.789 58.200 0.012 0.000 1.062 255 S CB 1.645 64.867 63.200 0.037 0.000 1.009 255 S HN 0.374 nan 8.310 nan 0.000 0.502 256 I N 3.041 123.617 120.570 0.009 0.000 2.389 256 I HA 0.395 4.511 4.170 -0.090 0.000 0.288 256 I C -0.704 175.420 176.117 0.012 0.000 0.999 256 I CA -0.395 60.906 61.300 0.001 0.000 1.129 256 I CB 1.218 39.207 38.000 -0.018 0.000 1.288 256 I HN 0.442 nan 8.210 nan 0.000 0.444 257 I N 6.771 127.354 120.570 0.022 0.000 2.297 257 I HA 0.247 4.363 4.170 -0.090 0.000 0.291 257 I C 0.212 176.331 176.117 0.003 0.000 1.033 257 I CA -0.677 60.638 61.300 0.025 0.000 1.253 257 I CB 0.667 38.701 38.000 0.057 0.000 1.396 257 I HN 0.461 nan 8.210 nan 0.000 0.476 258 K N 5.101 125.497 120.400 -0.005 0.000 2.350 258 K HA 0.339 4.605 4.320 -0.090 0.000 0.279 258 K C -0.518 176.073 176.600 -0.016 0.000 1.027 258 K CA -0.235 56.043 56.287 -0.014 0.000 0.969 258 K CB 1.449 33.942 32.500 -0.012 0.000 0.954 258 K HN 0.354 nan 8.250 nan 0.000 0.474 259 V N 4.029 123.931 119.914 -0.021 0.000 2.384 259 V HA 0.039 4.105 4.120 -0.090 0.000 0.257 259 V C -0.335 175.744 176.094 -0.025 0.000 0.969 259 V CA -0.446 61.840 62.300 -0.023 0.000 0.910 259 V CB 0.401 32.210 31.823 -0.023 0.000 1.150 259 V HN 0.915 nan 8.190 nan 0.000 0.481 260 D N 1.175 121.564 120.400 -0.019 0.000 2.539 260 D HA 0.145 4.730 4.640 -0.090 0.000 0.232 260 D C 1.342 177.639 176.300 -0.006 0.000 1.256 260 D CA 0.417 54.409 54.000 -0.015 0.000 0.810 260 D CB 0.745 41.539 40.800 -0.011 0.000 1.090 260 D HN 0.592 nan 8.370 nan 0.000 0.519 261 G N 0.642 109.436 108.800 -0.010 0.000 2.258 261 G HA2 -0.102 3.804 3.960 -0.090 0.000 0.274 261 G HA3 -0.102 3.804 3.960 -0.090 0.000 0.274 261 G C 1.267 176.165 174.900 -0.004 0.000 1.021 261 G CA 0.850 45.946 45.100 -0.007 0.000 0.798 261 G HN 1.453 nan 8.290 nan 0.000 0.507 262 G N -1.804 106.993 108.800 -0.004 0.000 2.176 262 G HA2 -0.166 3.740 3.960 -0.090 0.000 0.253 262 G HA3 -0.166 3.740 3.960 -0.090 0.000 0.253 262 G C 1.199 176.100 174.900 0.002 0.000 0.979 262 G CA 1.105 46.203 45.100 -0.003 0.000 0.641 262 G HN 1.642 nan 8.290 nan 0.000 0.530 263 L N 2.236 123.467 121.223 0.013 0.000 2.042 263 L HA 0.001 4.287 4.340 -0.090 0.000 0.210 263 L C 2.905 179.794 176.870 0.031 0.000 1.076 263 L CA 3.426 58.284 54.840 0.030 0.000 0.749 263 L CB -0.621 41.473 42.059 0.058 0.000 0.893 263 L HN 0.832 nan 8.230 nan 0.000 0.432 264 S N -1.291 114.426 115.700 0.028 0.000 2.500 264 S HA -0.122 4.294 4.470 -0.090 0.000 0.239 264 S C 1.741 176.356 174.600 0.026 0.000 0.989 264 S CA 1.212 59.431 58.200 0.031 0.000 0.951 264 S CB -0.846 62.367 63.200 0.022 0.000 0.759 264 S HN 0.555 nan 8.310 nan 0.000 0.523 265 L N 1.187 122.418 121.223 0.014 0.000 2.592 265 L HA 0.287 4.573 4.340 -0.090 0.000 0.227 265 L C -0.082 176.787 176.870 -0.003 0.000 1.127 265 L CA -0.185 54.662 54.840 0.012 0.000 0.884 265 L CB 0.081 42.143 42.059 0.005 0.000 1.065 265 L HN 0.173 nan 8.230 nan 0.000 0.457 266 V N 0.691 120.590 119.914 -0.025 0.000 2.406 266 V HA 0.081 4.147 4.120 -0.090 0.000 0.272 266 V C 0.168 176.218 176.094 -0.074 0.000 1.043 266 V CA -0.836 61.401 62.300 -0.106 0.000 0.915 266 V CB 0.346 32.105 31.823 -0.107 0.000 0.988 266 V HN 0.364 nan 8.190 nan 0.000 0.466 267 H N 3.562 122.637 119.070 0.009 0.000 2.671 267 H HA 0.678 5.180 4.556 -0.090 0.000 0.372 267 H C 0.527 175.856 175.328 0.001 0.000 1.227 267 H CA 0.029 56.082 56.048 0.008 0.000 1.426 267 H CB 0.291 30.057 29.762 0.006 0.000 1.480 267 H HN 0.754 nan 8.280 nan 0.000 0.611 268 A N 0.000 122.962 122.820 0.237 0.000 2.254 268 A HA 0.000 4.266 4.320 -0.090 0.000 0.244 268 A CA 0.000 52.129 52.037 0.152 0.000 0.836 268 A CB 0.000 19.057 19.000 0.096 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486