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 3jqf_1_C 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 XNLSIVNLCD AMVDQPCMAF 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 0.000 176.548 176.600 -0.086 0.000 1.382 2 E CA 0.000 56.374 56.400 -0.044 0.000 0.976 2 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 3 A N 2.913 125.663 122.820 -0.117 0.000 2.407 3 A HA 0.449 4.769 4.320 0.000 0.000 0.248 3 A C -2.224 175.234 177.584 -0.210 0.000 1.082 3 A CA -0.785 51.138 52.037 -0.191 0.000 0.785 3 A CB -0.397 18.471 19.000 -0.220 0.000 1.020 3 A HN 0.120 nan 8.150 nan 0.000 0.489 4 P HA 0.414 nan 4.420 nan 0.000 0.274 4 P C -0.627 176.599 177.300 -0.123 0.000 1.246 4 P CA -0.008 62.953 63.100 -0.230 0.000 0.795 4 P CB 1.041 32.490 31.700 -0.419 0.000 1.006 5 A N 0.434 123.281 122.820 0.045 0.000 2.386 5 A HA 0.743 5.063 4.320 0.000 0.000 0.311 5 A C -0.897 176.792 177.584 0.176 0.000 1.068 5 A CA -0.641 51.426 52.037 0.050 0.000 0.743 5 A CB 1.471 20.471 19.000 0.001 0.000 1.258 5 A HN 0.608 nan 8.150 nan 0.000 0.429 6 A N 1.117 124.010 122.820 0.123 0.000 2.401 6 A HA 0.734 5.054 4.320 0.000 0.000 0.310 6 A C -0.992 176.634 177.584 0.070 0.000 1.075 6 A CA -0.498 51.555 52.037 0.027 0.000 0.746 6 A CB 1.443 20.315 19.000 -0.214 0.000 1.277 6 A HN 1.176 nan 8.150 nan 0.000 0.425 7 V N 2.024 121.973 119.914 0.059 0.000 2.398 7 V HA 0.480 4.600 4.120 0.000 0.000 0.286 7 V C -0.531 175.577 176.094 0.024 0.000 1.026 7 V CA -0.371 61.974 62.300 0.076 0.000 0.868 7 V CB 1.528 33.403 31.823 0.087 0.000 0.982 7 V HN 0.639 nan 8.190 nan 0.000 0.443 8 V N 4.220 124.167 119.914 0.056 0.000 2.407 8 V HA 0.389 4.509 4.120 0.000 0.000 0.291 8 V C 0.399 176.554 176.094 0.102 0.000 1.018 8 V CA -0.617 61.707 62.300 0.041 0.000 0.842 8 V CB 1.956 33.798 31.823 0.033 0.000 0.996 8 V HN 1.003 nan 8.190 nan 0.000 0.426 9 T N 0.892 115.485 114.554 0.066 0.000 2.913 9 T HA 0.506 4.856 4.350 0.000 0.000 0.297 9 T C 1.055 175.906 174.700 0.252 0.000 1.029 9 T CA 0.406 62.593 62.100 0.145 0.000 1.104 9 T CB 1.273 70.092 68.868 -0.082 0.000 0.964 9 T HN 1.954 nan 8.240 nan 0.000 0.532 10 G N 1.369 110.458 108.800 0.482 0.000 2.338 10 G HA2 -0.026 3.934 3.960 0.000 0.000 0.296 10 G HA3 -0.026 3.934 3.960 0.000 0.000 0.296 10 G C 0.659 175.649 174.900 0.150 0.000 1.040 10 G CA -0.013 45.239 45.100 0.253 0.000 1.004 10 G HN 1.560 nan 8.290 nan 0.000 0.509 11 A N -0.946 121.963 122.820 0.148 0.000 2.275 11 A HA 0.705 5.025 4.320 0.000 0.000 0.212 11 A C 2.347 179.968 177.584 0.062 0.000 1.201 11 A CA 1.289 53.383 52.037 0.096 0.000 0.843 11 A CB -0.093 18.970 19.000 0.104 0.000 0.873 11 A HN 1.730 nan 8.150 nan 0.000 0.492 12 A N -0.122 122.734 122.820 0.060 0.000 2.014 12 A HA 0.139 4.459 4.320 0.000 0.000 0.218 12 A C 1.084 178.671 177.584 0.004 0.000 1.163 12 A CA 0.953 52.998 52.037 0.014 0.000 0.652 12 A CB 0.071 19.067 19.000 -0.007 0.000 0.808 12 A HN 0.424 nan 8.150 nan 0.000 0.449 13 K N -2.145 118.266 120.400 0.019 0.000 2.480 13 K HA 0.585 4.905 4.320 0.000 0.000 0.258 13 K C -0.086 176.521 176.600 0.012 0.000 0.990 13 K CA -0.998 55.296 56.287 0.010 0.000 0.857 13 K CB 2.175 34.684 32.500 0.015 0.000 1.384 13 K HN 0.274 nan 8.250 nan 0.000 0.446 14 R N -0.331 120.170 120.500 0.002 0.000 3.910 14 R HA -0.312 4.028 4.340 0.000 0.000 0.415 14 R C 1.498 177.795 176.300 -0.005 0.000 0.241 14 R CA 1.487 57.585 56.100 -0.003 0.000 1.327 14 R CB -1.500 28.797 30.300 -0.004 0.000 1.012 14 R HN 0.634 nan 8.270 nan 0.000 0.557 15 I N 0.517 121.081 120.570 -0.010 0.000 2.226 15 I HA -0.187 3.983 4.170 0.000 0.000 0.245 15 I C 2.536 178.652 176.117 -0.002 0.000 1.100 15 I CA 1.868 63.160 61.300 -0.013 0.000 1.374 15 I CB -0.625 37.359 38.000 -0.026 0.000 1.057 15 I HN 0.759 nan 8.210 nan 0.000 0.413 16 G N 0.529 109.336 108.800 0.012 0.000 2.469 16 G HA2 -0.315 3.645 3.960 0.000 0.000 0.219 16 G HA3 -0.315 3.645 3.960 0.000 0.000 0.219 16 G C 1.772 176.685 174.900 0.022 0.000 1.150 16 G CA 0.900 46.015 45.100 0.025 0.000 0.763 16 G HN 0.289 nan 8.290 nan 0.000 0.561 17 R N 0.508 121.019 120.500 0.018 0.000 2.073 17 R HA 0.019 4.359 4.340 0.000 0.000 0.234 17 R C 2.912 179.215 176.300 0.006 0.000 1.134 17 R CA 1.513 57.620 56.100 0.011 0.000 0.952 17 R CB -0.427 29.875 30.300 0.003 0.000 0.850 17 R HN 0.289 nan 8.270 nan 0.000 0.433 18 A N 1.017 123.838 122.820 0.003 0.000 1.908 18 A HA -0.156 4.164 4.320 0.000 0.000 0.218 18 A C 2.159 179.746 177.584 0.005 0.000 1.181 18 A CA 1.491 53.529 52.037 0.003 0.000 0.627 18 A CB -0.515 18.484 19.000 -0.001 0.000 0.818 18 A HN 0.376 nan 8.150 nan 0.000 0.445 19 I N -0.339 120.230 120.570 -0.001 0.000 2.179 19 I HA -0.286 3.884 4.170 0.000 0.000 0.242 19 I C 3.004 179.116 176.117 -0.008 0.000 1.088 19 I CA 1.096 62.390 61.300 -0.011 0.000 1.357 19 I CB -0.361 37.626 38.000 -0.021 0.000 1.051 19 I HN 0.360 nan 8.210 nan 0.000 0.409 20 A N 0.358 123.182 122.820 0.007 0.000 1.908 20 A HA -0.169 4.151 4.320 0.000 0.000 0.218 20 A C 2.435 180.049 177.584 0.051 0.000 1.181 20 A CA 1.908 53.960 52.037 0.024 0.000 0.627 20 A CB -1.019 18.001 19.000 0.033 0.000 0.818 20 A HN 0.248 nan 8.150 nan 0.000 0.445 21 V N 0.230 120.165 119.914 0.035 0.000 2.295 21 V HA -0.284 3.836 4.120 0.000 0.000 0.246 21 V C 2.505 178.651 176.094 0.087 0.000 1.049 21 V CA 2.364 64.693 62.300 0.048 0.000 1.024 21 V CB -0.661 31.174 31.823 0.019 0.000 0.648 21 V HN 0.525 nan 8.190 nan 0.000 0.447 22 K N -0.380 120.053 120.400 0.056 0.000 2.057 22 K HA -0.123 4.197 4.320 0.000 0.000 0.207 22 K C 2.145 178.793 176.600 0.079 0.000 1.049 22 K CA 1.354 57.677 56.287 0.059 0.000 0.931 22 K CB -0.361 32.160 32.500 0.035 0.000 0.714 22 K HN 0.358 nan 8.250 nan 0.000 0.440 23 L N 0.227 121.480 121.223 0.050 0.000 2.017 23 L HA -0.234 4.106 4.340 0.000 0.000 0.208 23 L C 2.760 179.752 176.870 0.204 0.000 1.073 23 L CA 1.330 56.203 54.840 0.054 0.000 0.745 23 L CB -0.659 41.303 42.059 -0.162 0.000 0.894 23 L HN 0.372 nan 8.230 nan 0.000 0.432 24 H N 0.367 119.482 119.070 0.075 0.000 2.352 24 H HA -0.198 4.358 4.556 0.000 0.000 0.299 24 H C 2.179 177.540 175.328 0.054 0.000 1.097 24 H CA 1.983 58.069 56.048 0.064 0.000 1.311 24 H CB 0.200 29.980 29.762 0.029 0.000 1.377 24 H HN 0.457 nan 8.280 nan 0.000 0.504 25 Q N -0.592 119.301 119.800 0.155 0.000 2.167 25 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 25 Q C 2.030 178.051 176.000 0.035 0.000 0.970 25 Q CA 1.723 57.579 55.803 0.089 0.000 0.855 25 Q CB 0.196 28.988 28.738 0.091 0.000 0.911 25 Q HN 0.412 nan 8.270 nan 0.000 0.438 26 T N -1.257 113.339 114.554 0.070 0.000 3.072 26 T HA 0.046 4.396 4.350 0.000 0.000 0.266 26 T C 1.154 175.837 174.700 -0.027 0.000 1.127 26 T CA 0.983 63.124 62.100 0.068 0.000 1.107 26 T CB 0.200 69.176 68.868 0.181 0.000 0.910 26 T HN 0.590 nan 8.240 nan 0.000 0.513 27 G N -0.085 108.660 108.800 -0.092 0.000 2.205 27 G HA2 -0.170 3.790 3.960 0.000 0.000 0.180 27 G HA3 -0.170 3.790 3.960 0.000 0.000 0.180 27 G C -0.120 174.589 174.900 -0.318 0.000 1.004 27 G CA -0.791 44.171 45.100 -0.230 0.000 0.670 27 G HN 0.478 nan 8.290 nan 0.000 0.496 28 Y N 1.476 121.653 120.300 -0.205 0.000 2.346 28 Y HA 0.565 5.116 4.550 0.001 0.000 0.330 28 Y C 1.499 177.219 175.900 -0.299 0.000 1.178 28 Y CA -0.114 57.862 58.100 -0.206 0.000 1.331 28 Y CB 0.553 38.941 38.460 -0.119 0.000 1.253 28 Y HN 0.091 nan 8.280 nan 0.000 0.529 29 R N 1.797 122.143 120.500 -0.256 0.000 2.441 29 R HA 0.537 4.878 4.340 0.000 0.000 0.284 29 R C -1.042 175.053 176.300 -0.341 0.000 1.070 29 R CA -0.732 55.034 56.100 -0.557 0.000 1.047 29 R CB 0.851 30.326 30.300 -1.375 0.000 1.016 29 R HN 0.525 nan 8.270 nan 0.000 0.477 30 V N -0.706 119.146 119.914 -0.103 0.000 2.709 30 V HA 0.505 4.626 4.120 0.000 0.000 0.308 30 V C -0.454 175.850 176.094 0.350 0.000 1.062 30 V CA -0.985 61.405 62.300 0.150 0.000 0.901 30 V CB 2.088 33.998 31.823 0.146 0.000 1.003 30 V HN 0.392 nan 8.190 nan 0.000 0.425 31 V N 5.900 126.004 119.914 0.317 0.000 2.364 31 V HA 0.447 4.567 4.120 0.000 0.000 0.272 31 V C 0.169 176.383 176.094 0.200 0.000 1.036 31 V CA -0.204 62.256 62.300 0.268 0.000 0.880 31 V CB 1.181 33.136 31.823 0.219 0.000 0.991 31 V HN 0.804 nan 8.190 nan 0.000 0.460 32 I N 5.855 126.542 120.570 0.196 0.000 2.269 32 I HA 0.236 4.407 4.170 0.000 0.000 0.293 32 I C 0.557 176.822 176.117 0.247 0.000 1.106 32 I CA -0.167 61.243 61.300 0.183 0.000 1.248 32 I CB 0.077 38.157 38.000 0.134 0.000 1.444 32 I HN 0.662 nan 8.210 nan 0.000 0.497 33 H N 8.097 127.256 119.070 0.149 0.000 2.562 33 H HA 0.289 4.845 4.556 0.000 0.000 0.352 33 H C -1.460 173.997 175.328 0.215 0.000 1.125 33 H CA -0.032 56.092 56.048 0.127 0.000 1.379 33 H CB 1.117 30.908 29.762 0.047 0.000 1.464 33 H HN 0.567 nan 8.280 nan 0.000 0.563 34 Y N 1.870 121.637 120.300 -0.888 0.000 2.625 34 Y HA 0.264 4.814 4.550 0.000 0.000 0.338 34 Y C 0.095 175.681 175.900 -0.522 0.000 1.123 34 Y CA -0.936 56.814 58.100 -0.584 0.000 1.046 34 Y CB 1.134 39.469 38.460 -0.209 0.000 1.299 34 Y HN 0.707 nan 8.280 nan 0.000 0.464 35 H N 0.416 119.353 119.070 -0.222 0.000 2.329 35 H HA 0.249 4.805 4.556 0.000 0.000 0.285 35 H C 0.098 175.472 175.328 0.076 0.000 1.062 35 H CA 0.413 56.397 56.048 -0.107 0.000 1.511 35 H CB 0.598 30.372 29.762 0.019 0.000 1.471 35 H HN 0.732 nan 8.280 nan 0.000 0.613 36 N N 0.498 119.125 118.700 -0.121 0.000 2.356 36 N HA 0.022 4.762 4.740 0.000 0.000 0.178 36 N C 0.104 175.629 175.510 0.025 0.000 1.075 36 N CA 0.282 53.252 53.050 -0.134 0.000 0.889 36 N CB 0.692 39.061 38.487 -0.197 0.000 0.999 36 N HN 0.058 nan 8.380 nan 0.000 0.464 37 S N 1.032 116.788 115.700 0.092 0.000 3.266 37 S HA 0.355 4.825 4.470 0.000 0.000 0.209 37 S C 1.394 175.854 174.600 -0.233 0.000 1.409 37 S CA -0.397 57.788 58.200 -0.026 0.000 1.179 37 S CB 0.396 63.591 63.200 -0.009 0.000 1.218 37 S HN 0.309 nan 8.310 nan 0.000 0.514 38 A N 1.884 124.534 122.820 -0.283 0.000 1.883 38 A HA -0.200 4.120 4.320 0.000 0.000 0.217 38 A C 2.069 179.380 177.584 -0.455 0.000 1.186 38 A CA 1.727 53.365 52.037 -0.666 0.000 0.624 38 A CB -0.442 18.416 19.000 -0.237 0.000 0.822 38 A HN 0.635 nan 8.150 nan 0.000 0.444 39 E N -0.295 119.764 120.200 -0.235 0.000 2.051 39 E HA -0.141 4.209 4.350 0.000 0.000 0.192 39 E C 2.176 178.679 176.600 -0.161 0.000 0.991 39 E CA 1.134 57.437 56.400 -0.161 0.000 0.799 39 E CB -0.282 29.359 29.700 -0.098 0.000 0.748 39 E HN 0.530 nan 8.360 nan 0.000 0.449 40 A N 1.172 123.901 122.820 -0.152 0.000 1.902 40 A HA -0.108 4.212 4.320 0.000 0.000 0.217 40 A C 2.386 179.884 177.584 -0.144 0.000 1.181 40 A CA 1.858 53.825 52.037 -0.118 0.000 0.623 40 A CB -0.772 18.179 19.000 -0.081 0.000 0.818 40 A HN 0.430 nan 8.150 nan 0.000 0.443 41 A N -0.545 122.127 122.820 -0.247 0.000 1.877 41 A HA -0.021 4.299 4.320 0.000 0.000 0.216 41 A C 2.233 179.703 177.584 -0.190 0.000 1.186 41 A CA 1.895 53.782 52.037 -0.250 0.000 0.620 41 A CB -0.969 17.695 19.000 -0.560 0.000 0.822 41 A HN 0.417 nan 8.150 nan 0.000 0.443 42 V N -0.418 119.356 119.914 -0.234 0.000 2.358 42 V HA -0.190 3.930 4.120 0.000 0.000 0.246 42 V C 2.789 178.829 176.094 -0.091 0.000 1.047 42 V CA 2.201 64.418 62.300 -0.139 0.000 1.035 42 V CB -0.772 30.969 31.823 -0.135 0.000 0.658 42 V HN 0.668 nan 8.190 nan 0.000 0.452 43 S N 0.005 115.648 115.700 -0.094 0.000 2.370 43 S HA -0.211 4.259 4.470 0.000 0.000 0.226 43 S C 1.971 176.535 174.600 -0.061 0.000 1.033 43 S CA 2.049 60.209 58.200 -0.067 0.000 1.011 43 S CB -0.353 62.809 63.200 -0.064 0.000 0.852 43 S HN 0.443 nan 8.310 nan 0.000 0.457 44 L N 1.895 123.079 121.223 -0.065 0.000 2.017 44 L HA 0.114 4.454 4.340 0.000 0.000 0.208 44 L C 2.516 179.346 176.870 -0.067 0.000 1.073 44 L CA 2.188 56.992 54.840 -0.061 0.000 0.745 44 L CB -1.342 40.688 42.059 -0.048 0.000 0.894 44 L HN 0.315 nan 8.230 nan 0.000 0.432 45 A N -0.615 122.176 122.820 -0.049 0.000 1.892 45 A HA -0.272 4.048 4.320 0.000 0.000 0.218 45 A C 2.043 179.605 177.584 -0.036 0.000 1.188 45 A CA 2.092 54.112 52.037 -0.028 0.000 0.631 45 A CB -1.053 17.948 19.000 0.002 0.000 0.822 45 A HN 0.552 nan 8.150 nan 0.000 0.447 46 D N -0.806 119.573 120.400 -0.036 0.000 2.104 46 D HA -0.176 4.464 4.640 0.000 0.000 0.194 46 D C 1.941 178.218 176.300 -0.038 0.000 0.994 46 D CA 1.550 55.533 54.000 -0.028 0.000 0.830 46 D CB -0.374 40.409 40.800 -0.029 0.000 0.959 46 D HN 0.728 nan 8.370 nan 0.000 0.452 47 E N 0.194 120.361 120.200 -0.055 0.000 2.051 47 E HA -0.157 4.193 4.350 0.000 0.000 0.192 47 E C 2.305 178.845 176.600 -0.101 0.000 0.991 47 E CA 0.688 57.050 56.400 -0.063 0.000 0.799 47 E CB -0.104 29.558 29.700 -0.063 0.000 0.748 47 E HN 0.240 nan 8.360 nan 0.000 0.449 48 L N 0.851 121.963 121.223 -0.185 0.000 2.093 48 L HA -0.152 4.188 4.340 0.000 0.000 0.208 48 L C 2.303 179.073 176.870 -0.166 0.000 1.085 48 L CA 0.786 55.383 54.840 -0.405 0.000 0.755 48 L CB -0.506 41.135 42.059 -0.698 0.000 0.904 48 L HN 0.155 nan 8.230 nan 0.000 0.435 49 N N -0.075 118.596 118.700 -0.049 0.000 2.331 49 N HA -0.115 4.626 4.740 0.000 0.000 0.180 49 N C 1.753 177.284 175.510 0.036 0.000 1.019 49 N CA 0.767 53.840 53.050 0.038 0.000 0.881 49 N CB -0.017 38.497 38.487 0.045 0.000 0.972 49 N HN 0.249 nan 8.380 nan 0.000 0.435 50 K N 1.091 121.497 120.400 0.009 0.000 2.097 50 K HA -0.123 4.197 4.320 0.000 0.000 0.206 50 K C 1.777 178.395 176.600 0.031 0.000 1.049 50 K CA 0.820 57.116 56.287 0.014 0.000 0.933 50 K CB -0.066 32.434 32.500 0.000 0.000 0.717 50 K HN 0.151 nan 8.250 nan 0.000 0.442 51 E N 0.759 120.984 120.200 0.042 0.000 2.047 51 E HA -0.063 4.287 4.350 0.000 0.000 0.191 51 E C -0.101 176.562 176.600 0.105 0.000 0.987 51 E CA 1.208 57.657 56.400 0.081 0.000 0.799 51 E CB 0.337 30.111 29.700 0.125 0.000 0.752 51 E HN 0.084 nan 8.360 nan 0.000 0.449 52 R N -0.155 120.432 120.500 0.145 0.000 2.510 52 R HA 0.378 4.718 4.340 0.000 0.000 0.294 52 R C -1.040 175.326 176.300 0.110 0.000 1.056 52 R CA -0.421 55.744 56.100 0.108 0.000 0.918 52 R CB 2.049 32.397 30.300 0.081 0.000 1.187 52 R HN -0.083 nan 8.270 nan 0.000 0.437 53 S N 2.135 117.879 115.700 0.074 0.000 2.552 53 S HA -0.017 4.453 4.470 0.000 0.000 0.289 53 S C 0.426 175.086 174.600 0.099 0.000 1.304 53 S CA 0.004 58.249 58.200 0.075 0.000 1.063 53 S CB 0.065 63.297 63.200 0.054 0.000 0.848 53 S HN 0.796 nan 8.310 nan 0.000 0.499 54 N N -0.173 118.599 118.700 0.119 0.000 2.735 54 N HA -0.171 4.569 4.740 0.000 0.000 0.248 54 N C 0.496 176.160 175.510 0.257 0.000 1.083 54 N CA 1.037 54.189 53.050 0.169 0.000 0.703 54 N CB -1.615 36.955 38.487 0.138 0.000 1.005 54 N HN 0.805 nan 8.380 nan 0.000 0.550 55 T N -4.670 110.022 114.554 0.230 0.000 3.044 55 T HA 0.632 4.982 4.350 0.000 0.000 0.260 55 T C 0.294 175.140 174.700 0.244 0.000 1.019 55 T CA 0.222 62.423 62.100 0.169 0.000 0.921 55 T CB 0.760 69.704 68.868 0.127 0.000 1.053 55 T HN 0.447 nan 8.240 nan 0.000 0.533 56 A N 1.354 124.372 122.820 0.330 0.000 2.398 56 A HA 0.804 5.125 4.320 0.000 0.000 0.301 56 A C -0.524 177.232 177.584 0.286 0.000 1.041 56 A CA -0.737 51.484 52.037 0.308 0.000 0.711 56 A CB 1.802 20.871 19.000 0.116 0.000 1.240 56 A HN 0.940 nan 8.150 nan 0.000 0.420 57 V N 0.609 120.698 119.914 0.293 0.000 3.102 57 V HA 0.948 5.068 4.120 0.000 0.000 0.312 57 V C 0.078 176.262 176.094 0.149 0.000 1.135 57 V CA -0.290 62.097 62.300 0.145 0.000 1.022 57 V CB 1.117 32.948 31.823 0.013 0.000 1.056 57 V HN 1.727 nan 8.190 nan 0.000 0.436 61 A N 2.837 125.584 122.820 -0.122 0.000 2.577 61 A HA 0.497 4.817 4.320 0.000 0.000 0.297 61 A C -1.734 175.924 177.584 0.124 0.000 1.060 61 A CA -0.619 51.466 52.037 0.080 0.000 0.697 61 A CB 1.586 20.652 19.000 0.110 0.000 1.281 61 A HN 0.573 nan 8.150 nan 0.000 0.402 62 D N 1.535 121.923 120.400 -0.019 0.000 2.312 62 D HA 0.418 5.058 4.640 0.000 0.000 0.252 62 D C 0.419 176.619 176.300 -0.166 0.000 1.150 62 D CA -0.051 53.759 54.000 -0.317 0.000 0.870 62 D CB 0.874 41.534 40.800 -0.234 0.000 1.153 62 D HN 0.390 nan 8.370 nan 0.000 0.457 63 L N 2.694 123.808 121.223 -0.181 0.000 2.667 63 L HA 0.129 4.470 4.340 0.000 0.000 0.232 63 L C 0.770 177.601 176.870 -0.064 0.000 1.138 63 L CA -0.122 54.662 54.840 -0.094 0.000 0.921 63 L CB 0.029 42.042 42.059 -0.076 0.000 1.180 63 L HN 0.288 nan 8.230 nan 0.000 0.487 64 T N 0.805 115.310 114.554 -0.083 0.000 2.946 64 T HA -0.057 4.293 4.350 0.000 0.000 0.311 64 T C 0.451 175.144 174.700 -0.012 0.000 1.063 64 T CA 0.025 62.108 62.100 -0.029 0.000 1.139 64 T CB 0.371 69.228 68.868 -0.019 0.000 0.994 64 T HN 0.117 nan 8.240 nan 0.000 0.547 65 N N 1.890 120.593 118.700 0.004 0.000 2.458 65 N HA 0.270 5.010 4.740 0.000 0.000 0.258 65 N C -0.271 175.244 175.510 0.009 0.000 1.219 65 N CA 0.292 53.347 53.050 0.009 0.000 0.902 65 N CB 0.310 38.804 38.487 0.011 0.000 1.076 65 N HN 0.812 nan 8.380 nan 0.000 0.455 66 S N 1.740 117.446 115.700 0.010 0.000 2.655 66 S HA 0.218 4.688 4.470 0.000 0.000 0.266 66 S C 0.557 175.164 174.600 0.012 0.000 1.149 66 S CA -0.669 57.537 58.200 0.010 0.000 0.818 66 S CB 0.111 63.316 63.200 0.008 0.000 1.130 66 S HN 0.570 nan 8.310 nan 0.000 0.476 67 N N 0.854 119.560 118.700 0.011 0.000 2.289 67 N HA -0.122 4.618 4.740 0.000 0.000 0.184 67 N C 1.702 177.218 175.510 0.010 0.000 1.016 67 N CA 1.893 54.950 53.050 0.011 0.000 0.872 67 N CB -1.025 37.468 38.487 0.009 0.000 0.973 67 N HN 1.165 nan 8.380 nan 0.000 0.433 68 V N -2.740 117.179 119.914 0.008 0.000 3.608 68 V HA 0.181 4.301 4.120 0.000 0.000 0.269 68 V C 2.138 178.233 176.094 0.002 0.000 1.245 68 V CA -0.002 62.301 62.300 0.005 0.000 1.138 68 V CB -0.757 31.069 31.823 0.005 0.000 0.841 68 V HN 0.058 nan 8.190 nan 0.000 0.451 69 L N 1.636 122.861 121.223 0.004 0.000 2.012 69 L HA 0.040 4.380 4.340 0.000 0.000 0.210 69 L C 0.028 176.898 176.870 -0.000 0.000 1.073 69 L CA 2.613 57.453 54.840 -0.000 0.000 0.748 69 L CB -1.617 40.446 42.059 0.007 0.000 0.891 69 L HN 0.283 nan 8.230 nan 0.000 0.431 70 P HA -0.179 nan 4.420 nan 0.000 0.216 70 P C 1.544 178.837 177.300 -0.012 0.000 1.153 70 P CA 2.122 65.223 63.100 0.001 0.000 0.858 70 P CB -0.213 31.495 31.700 0.013 0.000 0.789 71 A N -0.782 122.034 122.820 -0.007 0.000 1.898 71 A HA -0.158 4.162 4.320 0.000 0.000 0.216 71 A C 2.351 179.929 177.584 -0.011 0.000 1.181 71 A CA 2.078 54.109 52.037 -0.010 0.000 0.620 71 A CB -1.524 17.472 19.000 -0.006 0.000 0.819 71 A HN 0.119 nan 8.150 nan 0.000 0.442 72 S N -0.801 114.893 115.700 -0.011 0.000 2.368 72 S HA -0.202 4.268 4.470 0.000 0.000 0.225 72 S C 1.928 176.514 174.600 -0.022 0.000 1.030 72 S CA 1.494 59.686 58.200 -0.013 0.000 0.999 72 S CB -0.670 62.520 63.200 -0.017 0.000 0.844 72 S HN 0.728 nan 8.310 nan 0.000 0.459 73 C N 1.248 120.529 119.300 -0.031 0.000 2.440 73 C HA 0.004 4.464 4.460 0.000 0.000 0.278 73 C C 2.662 177.641 174.990 -0.019 0.000 1.295 73 C CA 0.388 59.382 59.018 -0.040 0.000 1.738 73 C CB -1.145 26.565 27.740 -0.050 0.000 1.987 73 C HN 0.674 nan 8.230 nan 0.000 0.492 74 E N 0.892 121.080 120.200 -0.019 0.000 2.085 74 E HA -0.212 4.138 4.350 0.000 0.000 0.194 74 E C 1.979 178.584 176.600 0.008 0.000 0.994 74 E CA 1.202 57.595 56.400 -0.012 0.000 0.801 74 E CB 0.015 29.700 29.700 -0.025 0.000 0.743 74 E HN 0.555 nan 8.360 nan 0.000 0.453 75 E N 0.196 120.399 120.200 0.006 0.000 2.152 75 E HA -0.115 4.235 4.350 0.000 0.000 0.192 75 E C 2.194 178.814 176.600 0.033 0.000 0.983 75 E CA 0.521 56.931 56.400 0.016 0.000 0.818 75 E CB -0.074 29.631 29.700 0.008 0.000 0.758 75 E HN 0.449 nan 8.360 nan 0.000 0.467 76 I N 1.058 121.644 120.570 0.027 0.000 2.179 76 I HA -0.256 3.914 4.170 0.000 0.000 0.242 76 I C 2.192 178.357 176.117 0.080 0.000 1.088 76 I CA 0.770 62.095 61.300 0.041 0.000 1.357 76 I CB -0.193 37.800 38.000 -0.010 0.000 1.051 76 I HN 0.059 nan 8.210 nan 0.000 0.409 77 I N 0.796 121.425 120.570 0.099 0.000 2.226 77 I HA -0.263 3.907 4.170 0.000 0.000 0.245 77 I C 2.199 178.470 176.117 0.258 0.000 1.100 77 I CA 1.542 62.953 61.300 0.186 0.000 1.374 77 I CB -1.658 36.462 38.000 0.199 0.000 1.057 77 I HN 0.316 nan 8.210 nan 0.000 0.413 78 N N 1.070 119.873 118.700 0.171 0.000 2.149 78 N HA -0.162 4.579 4.740 0.000 0.000 0.188 78 N C 2.098 177.695 175.510 0.145 0.000 1.019 78 N CA 1.761 54.909 53.050 0.163 0.000 0.857 78 N CB -0.387 38.134 38.487 0.056 0.000 0.997 78 N HN 0.469 nan 8.380 nan 0.000 0.426 79 S N -0.424 115.327 115.700 0.084 0.000 2.383 79 S HA -0.155 4.315 4.470 0.000 0.000 0.229 79 S C 2.460 177.048 174.600 -0.020 0.000 1.030 79 S CA 1.101 59.316 58.200 0.025 0.000 1.002 79 S CB -0.968 62.246 63.200 0.024 0.000 0.829 79 S HN 0.467 nan 8.310 nan 0.000 0.467 80 C N 0.518 119.841 119.300 0.039 0.000 2.453 80 C HA 0.112 4.572 4.460 0.000 0.000 0.277 80 C C 2.311 177.256 174.990 -0.075 0.000 1.262 80 C CA 0.691 59.710 59.018 0.003 0.000 1.718 80 C CB -1.859 25.894 27.740 0.021 0.000 2.031 80 C HN 0.641 nan 8.230 nan 0.000 0.480 81 F N 1.022 120.982 119.950 0.016 0.000 2.171 81 F HA -0.068 4.459 4.527 -0.000 0.000 0.300 81 F C 2.692 178.472 175.800 -0.034 0.000 1.090 81 F CA 1.690 59.692 58.000 0.002 0.000 1.293 81 F CB -0.458 38.530 39.000 -0.020 0.000 1.013 81 F HN 0.177 nan 8.300 nan 0.000 0.486 82 R N 0.012 120.571 120.500 0.099 0.000 2.070 82 R HA -0.147 4.193 4.340 0.000 0.000 0.233 82 R C 2.449 178.681 176.300 -0.113 0.000 1.137 82 R CA 1.408 57.506 56.100 -0.003 0.000 0.945 82 R CB -0.905 29.377 30.300 -0.030 0.000 0.845 82 R HN 0.296 nan 8.270 nan 0.000 0.430 83 A N -0.031 122.603 122.820 -0.309 0.000 1.897 83 A HA -0.062 4.259 4.320 0.000 0.000 0.215 83 A C 1.527 178.786 177.584 -0.542 0.000 1.181 83 A CA 1.136 52.778 52.037 -0.659 0.000 0.620 83 A CB -0.148 18.042 19.000 -1.349 0.000 0.821 83 A HN 0.341 nan 8.150 nan 0.000 0.443 84 F N -2.578 117.377 119.950 0.008 0.000 2.817 84 F HA 0.377 4.904 4.527 0.000 0.000 0.333 84 F C 1.663 177.450 175.800 -0.021 0.000 1.085 84 F CA 0.264 58.256 58.000 -0.014 0.000 1.170 84 F CB 0.766 39.745 39.000 -0.035 0.000 1.066 84 F HN 0.352 nan 8.300 nan 0.000 0.564 85 G N 2.221 111.100 108.800 0.132 0.000 2.168 85 G HA2 -0.298 3.662 3.960 0.000 0.000 0.263 85 G HA3 -0.298 3.662 3.960 0.000 0.000 0.263 85 G C 0.128 175.108 174.900 0.133 0.000 0.977 85 G CA 0.490 45.679 45.100 0.148 0.000 0.659 85 G HN 0.534 nan 8.290 nan 0.000 0.533 86 R N -2.504 117.932 120.500 -0.106 0.000 2.728 86 R HA 0.657 4.997 4.340 0.000 0.000 0.274 86 R C -1.496 174.351 176.300 -0.756 0.000 1.032 86 R CA -0.476 55.407 56.100 -0.363 0.000 0.866 86 R CB 0.826 31.071 30.300 -0.092 0.000 1.263 86 R HN 0.725 nan 8.270 nan 0.000 0.475 87 C N 1.675 120.489 119.300 -0.811 0.000 2.781 87 C HA 0.386 4.846 4.460 0.000 0.000 0.348 87 C C -0.381 174.543 174.990 -0.111 0.000 1.051 87 C CA -0.338 58.400 59.018 -0.467 0.000 1.347 87 C CB 0.336 27.681 27.740 -0.659 0.000 1.846 87 C HN 1.028 nan 8.230 nan 0.000 0.473 88 D N 2.043 122.505 120.400 0.103 0.000 2.338 88 D HA 0.212 4.853 4.640 0.000 0.000 0.208 88 D C 0.068 176.599 176.300 0.386 0.000 0.997 88 D CA 0.745 54.882 54.000 0.228 0.000 0.880 88 D CB 0.582 41.505 40.800 0.204 0.000 0.980 88 D HN 0.371 nan 8.370 nan 0.000 0.509 89 V N 1.201 121.299 119.914 0.307 0.000 2.808 89 V HA 0.396 4.516 4.120 0.000 0.000 0.308 89 V C -1.513 174.555 176.094 -0.043 0.000 1.099 89 V CA -1.004 61.325 62.300 0.050 0.000 0.920 89 V CB 2.638 34.384 31.823 -0.129 0.000 1.014 89 V HN -0.055 nan 8.190 nan 0.000 0.425 90 L N 6.011 127.038 121.223 -0.327 0.000 2.356 90 L HA 0.823 5.163 4.340 0.000 0.000 0.277 90 L C -0.933 175.792 176.870 -0.242 0.000 0.996 90 L CA -0.150 54.516 54.840 -0.290 0.000 0.822 90 L CB 1.992 43.741 42.059 -0.516 0.000 1.256 90 L HN 0.420 nan 8.230 nan 0.000 0.413 91 V N 5.032 124.856 119.914 -0.150 0.000 2.350 91 V HA 0.465 4.585 4.120 0.000 0.000 0.285 91 V C -0.310 175.732 176.094 -0.087 0.000 1.014 91 V CA -0.689 61.539 62.300 -0.120 0.000 0.831 91 V CB 1.259 33.024 31.823 -0.096 0.000 1.000 91 V HN 0.727 nan 8.190 nan 0.000 0.433 92 N N 3.915 122.561 118.700 -0.090 0.000 2.602 92 N HA 0.151 4.891 4.740 0.000 0.000 0.238 92 N C 0.651 176.137 175.510 -0.039 0.000 1.084 92 N CA 0.088 53.097 53.050 -0.068 0.000 0.952 92 N CB 1.079 39.522 38.487 -0.073 0.000 1.244 92 N HN 0.794 nan 8.380 nan 0.000 0.512 93 N N 1.383 120.074 118.700 -0.015 0.000 2.516 93 N HA 0.075 4.815 4.740 0.000 0.000 0.197 93 N C 0.238 175.772 175.510 0.039 0.000 1.064 93 N CA -0.155 52.899 53.050 0.007 0.000 0.866 93 N CB 0.269 38.764 38.487 0.014 0.000 1.255 93 N HN 0.382 nan 8.380 nan 0.000 0.447 94 A N 0.282 123.141 122.820 0.064 0.000 2.565 94 A HA 0.378 4.698 4.320 0.000 0.000 0.237 94 A C 0.032 177.670 177.584 0.090 0.000 1.053 94 A CA 0.598 52.698 52.037 0.105 0.000 0.755 94 A CB -0.171 18.914 19.000 0.141 0.000 0.980 94 A HN 0.309 nan 8.150 nan 0.000 0.506 95 S N 0.814 116.589 115.700 0.124 0.000 2.582 95 S HA 0.551 5.021 4.470 0.000 0.000 0.287 95 S C -0.565 174.157 174.600 0.204 0.000 1.146 95 S CA 0.047 58.338 58.200 0.150 0.000 0.941 95 S CB 0.575 63.866 63.200 0.152 0.000 1.115 95 S HN 2.063 nan 8.310 nan 0.000 0.458 96 A N 3.742 126.690 122.820 0.213 0.000 2.327 96 A HA 0.821 5.141 4.320 0.000 0.000 0.283 96 A C -0.761 177.006 177.584 0.304 0.000 1.127 96 A CA -0.384 51.800 52.037 0.245 0.000 0.810 96 A CB 0.206 19.323 19.000 0.196 0.000 1.066 96 A HN 1.307 nan 8.150 nan 0.000 0.492 97 F N 3.593 123.592 119.950 0.082 0.000 2.730 97 F HA 0.589 5.116 4.527 -0.001 0.000 0.335 97 F C -1.405 174.474 175.800 0.132 0.000 1.212 97 F CA -0.512 57.472 58.000 -0.027 0.000 1.016 97 F CB 1.156 40.072 39.000 -0.141 0.000 1.290 97 F HN 0.770 nan 8.300 nan 0.000 0.495 98 Y N 3.966 124.035 120.300 -0.386 0.000 2.687 98 Y HA 0.646 5.196 4.550 0.001 0.000 0.338 98 Y C -3.257 171.995 175.900 -1.079 0.000 1.189 98 Y CA -2.940 54.808 58.100 -0.586 0.000 1.097 98 Y CB 0.302 38.597 38.460 -0.275 0.000 1.342 98 Y HN 0.246 nan 8.280 nan 0.000 0.461 99 P HA 0.228 nan 4.420 nan 0.000 0.271 99 P C -0.353 176.704 177.300 -0.405 0.000 1.218 99 P CA -0.022 62.367 63.100 -1.185 0.000 0.780 99 P CB 1.183 32.413 31.700 -0.783 0.000 0.901 100 T N -1.109 113.254 114.554 -0.320 0.000 3.305 100 T HA 0.410 4.760 4.350 0.000 0.000 0.348 100 T C -2.787 171.864 174.700 -0.081 0.000 1.394 100 T CA -2.205 59.825 62.100 -0.116 0.000 1.549 100 T CB -0.079 68.746 68.868 -0.071 0.000 0.962 100 T HN 0.097 nan 8.240 nan 0.000 0.609 101 P HA 0.238 nan 4.420 nan 0.000 0.266 101 P C 0.941 178.233 177.300 -0.013 0.000 1.195 101 P CA -0.508 62.573 63.100 -0.032 0.000 0.768 101 P CB 0.826 32.511 31.700 -0.026 0.000 0.838 102 L N 1.348 122.571 121.223 0.001 0.000 2.156 102 L HA -0.010 4.330 4.340 0.000 0.000 0.208 102 L C 0.987 177.858 176.870 0.002 0.000 1.095 102 L CA 0.973 55.816 54.840 0.004 0.000 0.770 102 L CB -0.186 41.880 42.059 0.010 0.000 0.914 102 L HN 0.189 nan 8.230 nan 0.000 0.439 114 K N 2.146 122.508 120.400 -0.063 0.000 2.448 114 K HA 0.354 4.674 4.320 0.000 0.000 0.278 114 K C 1.299 177.892 176.600 -0.012 0.000 1.009 114 K CA 0.350 56.615 56.287 -0.038 0.000 0.995 114 K CB 0.753 33.222 32.500 -0.051 0.000 0.917 114 K HN 0.387 nan 8.250 nan 0.000 0.481 115 T N -0.978 113.577 114.554 0.001 0.000 2.795 115 T HA -0.038 4.312 4.350 0.000 0.000 0.314 115 T C 1.296 176.008 174.700 0.021 0.000 1.069 115 T CA -0.764 61.341 62.100 0.007 0.000 1.071 115 T CB 1.039 69.913 68.868 0.009 0.000 0.988 115 T HN 0.310 nan 8.240 nan 0.000 0.543 116 V N 0.881 120.806 119.914 0.018 0.000 2.490 116 V HA -0.099 4.021 4.120 0.000 0.000 0.250 116 V C 2.545 178.657 176.094 0.028 0.000 1.061 116 V CA 1.847 64.161 62.300 0.024 0.000 1.064 116 V CB -0.785 31.046 31.823 0.013 0.000 0.670 116 V HN 0.889 nan 8.190 nan 0.000 0.461 117 E N -0.486 119.727 120.200 0.022 0.000 2.216 117 E HA -0.101 4.249 4.350 0.000 0.000 0.192 117 E C 2.205 178.825 176.600 0.032 0.000 0.988 117 E CA 1.388 57.801 56.400 0.021 0.000 0.834 117 E CB -0.275 29.434 29.700 0.014 0.000 0.772 117 E HN 0.614 nan 8.360 nan 0.000 0.479 118 T N 1.573 116.150 114.554 0.040 0.000 2.777 118 T HA -0.144 4.206 4.350 0.000 0.000 0.266 118 T C 1.898 176.655 174.700 0.096 0.000 1.040 118 T CA 1.106 63.240 62.100 0.057 0.000 1.141 118 T CB -0.072 68.825 68.868 0.048 0.000 0.868 118 T HN 0.220 nan 8.240 nan 0.000 0.444 119 Q N 0.326 120.194 119.800 0.114 0.000 2.096 119 Q HA -0.091 4.249 4.340 0.000 0.000 0.204 119 Q C 2.553 178.599 176.000 0.076 0.000 0.982 119 Q CA 1.236 57.142 55.803 0.171 0.000 0.850 119 Q CB -0.482 28.358 28.738 0.170 0.000 0.901 119 Q HN 0.338 nan 8.270 nan 0.000 0.422 120 V N 1.068 121.008 119.914 0.043 0.000 2.287 120 V HA -0.322 3.798 4.120 0.000 0.000 0.248 120 V C 2.298 178.404 176.094 0.020 0.000 1.053 120 V CA 1.951 64.261 62.300 0.017 0.000 1.027 120 V CB -1.067 30.762 31.823 0.010 0.000 0.646 120 V HN 0.436 nan 8.190 nan 0.000 0.447 121 A N -0.538 122.301 122.820 0.033 0.000 1.902 121 A HA -0.247 4.073 4.320 0.000 0.000 0.217 121 A C 2.191 179.797 177.584 0.038 0.000 1.181 121 A CA 2.004 54.059 52.037 0.030 0.000 0.623 121 A CB -0.445 18.575 19.000 0.032 0.000 0.818 121 A HN 0.649 nan 8.150 nan 0.000 0.443 122 E N -0.432 119.809 120.200 0.068 0.000 2.046 122 E HA -0.067 4.283 4.350 0.000 0.000 0.190 122 E C 2.026 178.655 176.600 0.049 0.000 0.982 122 E CA 1.074 57.527 56.400 0.089 0.000 0.800 122 E CB -0.220 29.599 29.700 0.198 0.000 0.756 122 E HN 0.597 nan 8.360 nan 0.000 0.449 123 L N 0.706 121.930 121.223 0.001 0.000 2.068 123 L HA -0.114 4.226 4.340 0.000 0.000 0.204 123 L C 2.306 179.168 176.870 -0.012 0.000 1.076 123 L CA 0.470 55.286 54.840 -0.041 0.000 0.753 123 L CB -0.165 41.817 42.059 -0.129 0.000 0.910 123 L HN 0.174 nan 8.230 nan 0.000 0.439 124 I N -0.117 120.444 120.570 -0.014 0.000 2.500 124 I HA -0.068 4.103 4.170 0.000 0.000 0.252 124 I C 2.605 178.718 176.117 -0.006 0.000 1.142 124 I CA 1.296 62.584 61.300 -0.019 0.000 1.451 124 I CB -1.970 36.017 38.000 -0.022 0.000 1.093 124 I HN 0.197 nan 8.210 nan 0.000 0.430 125 G N 1.623 110.426 108.800 0.005 0.000 2.480 125 G HA2 -0.299 3.662 3.960 0.000 0.000 0.216 125 G HA3 -0.299 3.662 3.960 0.000 0.000 0.216 125 G C 1.758 176.664 174.900 0.010 0.000 1.200 125 G CA 2.053 47.159 45.100 0.010 0.000 0.782 125 G HN 0.456 nan 8.290 nan 0.000 0.554 126 T N -0.763 113.802 114.554 0.018 0.000 2.746 126 T HA -0.102 4.248 4.350 0.000 0.000 0.267 126 T C 2.047 176.759 174.700 0.019 0.000 1.039 126 T CA 1.486 63.601 62.100 0.025 0.000 1.142 126 T CB -0.316 68.589 68.868 0.061 0.000 0.866 126 T HN 0.219 nan 8.240 nan 0.000 0.444 127 N N 1.273 119.981 118.700 0.013 0.000 2.446 127 N HA 0.268 5.008 4.740 0.000 0.000 0.179 127 N C 1.590 177.083 175.510 -0.027 0.000 1.054 127 N CA 1.077 54.117 53.050 -0.015 0.000 0.905 127 N CB 0.217 38.668 38.487 -0.060 0.000 0.973 127 N HN 0.681 nan 8.380 nan 0.000 0.448 128 A N -0.137 122.677 122.820 -0.010 0.000 1.690 128 A HA 0.204 4.525 4.320 0.000 0.000 0.213 128 A C 1.651 179.264 177.584 0.048 0.000 1.785 128 A CA -0.151 51.887 52.037 0.002 0.000 1.230 128 A CB 0.093 19.078 19.000 -0.025 0.000 1.175 128 A HN -0.050 nan 8.150 nan 0.000 0.468 129 I N 1.292 121.888 120.570 0.042 0.000 2.202 129 I HA -0.126 4.044 4.170 0.000 0.000 0.242 129 I C 2.917 179.120 176.117 0.143 0.000 1.091 129 I CA 1.769 63.127 61.300 0.097 0.000 1.368 129 I CB -1.710 36.322 38.000 0.053 0.000 1.058 129 I HN 0.353 nan 8.210 nan 0.000 0.410 130 A N 1.781 124.636 122.820 0.060 0.000 1.865 130 A HA -0.135 4.186 4.320 0.000 0.000 0.217 130 A C 0.294 177.883 177.584 0.008 0.000 1.191 130 A CA 1.817 53.864 52.037 0.017 0.000 0.623 130 A CB -2.092 16.890 19.000 -0.031 0.000 0.826 130 A HN 0.264 nan 8.150 nan 0.000 0.444 131 P HA -0.204 nan 4.420 nan 0.000 0.216 131 P C 1.494 178.815 177.300 0.034 0.000 1.154 131 P CA 1.420 64.520 63.100 0.001 0.000 0.865 131 P CB -0.178 31.526 31.700 0.006 0.000 0.789 132 F N 0.128 120.052 119.950 -0.042 0.000 2.075 132 F HA -0.180 4.348 4.527 0.002 0.000 0.297 132 F C 1.912 177.699 175.800 -0.022 0.000 1.113 132 F CA 1.564 59.546 58.000 -0.031 0.000 1.218 132 F CB -1.037 37.948 39.000 -0.026 0.000 0.984 132 F HN -0.251 nan 8.300 nan 0.000 0.472 133 L N -0.104 120.994 121.223 -0.208 0.000 2.093 133 L HA -0.210 4.130 4.340 0.000 0.000 0.208 133 L C 2.507 179.250 176.870 -0.211 0.000 1.085 133 L CA 1.094 55.763 54.840 -0.284 0.000 0.755 133 L CB -0.774 41.253 42.059 -0.054 0.000 0.904 133 L HN 0.245 nan 8.230 nan 0.000 0.435 134 L N -0.960 120.188 121.223 -0.125 0.000 2.056 134 L HA -0.179 4.161 4.340 0.000 0.000 0.207 134 L C 2.634 179.471 176.870 -0.055 0.000 1.078 134 L CA 1.359 56.157 54.840 -0.070 0.000 0.749 134 L CB -0.772 41.245 42.059 -0.070 0.000 0.901 134 L HN 0.236 nan 8.230 nan 0.000 0.433 135 T N -0.351 114.128 114.554 -0.124 0.000 2.708 135 T HA -0.295 4.055 4.350 0.000 0.000 0.266 135 T C 1.841 176.484 174.700 -0.096 0.000 1.037 135 T CA 1.774 63.809 62.100 -0.108 0.000 1.146 135 T CB -0.219 68.573 68.868 -0.126 0.000 0.865 135 T HN 0.270 nan 8.240 nan 0.000 0.435 136 M N 0.973 120.404 119.600 -0.281 0.000 2.073 136 M HA -0.171 4.309 4.480 0.000 0.000 0.258 136 M C 2.534 178.754 176.300 -0.134 0.000 1.070 136 M CA 2.048 57.186 55.300 -0.269 0.000 1.103 136 M CB -0.316 32.014 32.600 -0.450 0.000 1.321 136 M HN 0.270 nan 8.290 nan 0.000 0.405 137 S N -0.365 115.276 115.700 -0.099 0.000 2.368 137 S HA -0.214 4.257 4.470 0.000 0.000 0.225 137 S C 1.773 176.391 174.600 0.030 0.000 1.030 137 S CA 1.585 59.760 58.200 -0.042 0.000 0.999 137 S CB -0.694 62.494 63.200 -0.021 0.000 0.844 137 S HN 0.620 nan 8.310 nan 0.000 0.459 138 F N 2.151 122.071 119.950 -0.049 0.000 2.102 138 F HA -0.005 4.522 4.527 0.001 0.000 0.298 138 F C 2.317 178.111 175.800 -0.011 0.000 1.105 138 F CA 1.499 59.509 58.000 0.017 0.000 1.239 138 F CB -0.766 38.230 39.000 -0.007 0.000 0.991 138 F HN 0.297 nan 8.300 nan 0.000 0.474 139 A N -0.338 122.565 122.820 0.138 0.000 1.898 139 A HA -0.211 4.109 4.320 0.000 0.000 0.216 139 A C 2.054 179.516 177.584 -0.203 0.000 1.181 139 A CA 1.574 53.579 52.037 -0.053 0.000 0.620 139 A CB -0.947 18.003 19.000 -0.084 0.000 0.819 139 A HN 0.516 nan 8.150 nan 0.000 0.442 140 Q N -0.166 119.531 119.800 -0.172 0.000 2.124 140 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 140 Q C 2.012 177.888 176.000 -0.206 0.000 0.977 140 Q CA 1.533 57.226 55.803 -0.183 0.000 0.850 140 Q CB -0.182 28.468 28.738 -0.147 0.000 0.901 140 Q HN 0.478 nan 8.270 nan 0.000 0.429 141 R N 0.157 120.515 120.500 -0.237 0.000 2.235 141 R HA 0.023 4.363 4.340 0.000 0.000 0.213 141 R C 0.549 176.675 176.300 -0.290 0.000 1.059 141 R CA 0.422 56.301 56.100 -0.368 0.000 0.997 141 R CB -0.196 29.776 30.300 -0.546 0.000 0.884 141 R HN 0.402 nan 8.270 nan 0.000 0.462 154 L N 1.525 122.822 121.223 0.125 0.000 2.292 154 L HA 0.727 5.067 4.340 0.000 0.000 0.284 154 L C 0.476 177.443 176.870 0.161 0.000 1.065 154 L CA -0.411 54.556 54.840 0.212 0.000 0.806 154 L CB 1.367 43.580 42.059 0.256 0.000 1.175 154 L HN 0.621 nan 8.230 nan 0.000 0.431 155 S N 3.228 119.001 115.700 0.122 0.000 2.565 155 S HA 0.713 5.183 4.470 0.000 0.000 0.269 155 S C -1.101 173.358 174.600 -0.235 0.000 1.153 155 S CA -0.896 57.281 58.200 -0.039 0.000 0.835 155 S CB 1.576 64.746 63.200 -0.049 0.000 1.122 155 S HN 0.417 nan 8.310 nan 0.000 0.462 156 I N 1.477 121.887 120.570 -0.266 0.000 2.509 156 I HA 0.631 4.801 4.170 0.000 0.000 0.293 156 I C -1.122 174.877 176.117 -0.197 0.000 1.020 156 I CA -1.175 59.924 61.300 -0.335 0.000 1.088 156 I CB 2.218 39.991 38.000 -0.378 0.000 1.267 156 I HN 0.514 nan 8.210 nan 0.000 0.430 157 V N 4.998 124.805 119.914 -0.179 0.000 2.483 157 V HA 0.380 4.500 4.120 0.000 0.000 0.297 157 V C -0.506 175.525 176.094 -0.105 0.000 1.027 157 V CA -0.799 61.429 62.300 -0.120 0.000 0.855 157 V CB 1.702 33.462 31.823 -0.104 0.000 0.995 157 V HN 0.622 nan 8.190 nan 0.000 0.424 158 N N 4.449 123.099 118.700 -0.083 0.000 2.426 158 N HA 0.402 5.142 4.740 0.000 0.000 0.275 158 N C -0.745 174.731 175.510 -0.056 0.000 1.019 158 N CA -0.583 52.426 53.050 -0.069 0.000 0.941 158 N CB 2.039 40.489 38.487 -0.062 0.000 1.123 158 N HN 0.413 nan 8.380 nan 0.000 0.486 159 L N 2.736 123.930 121.223 -0.049 0.000 2.342 159 L HA 0.201 4.541 4.340 0.000 0.000 0.285 159 L C 0.726 177.568 176.870 -0.046 0.000 1.095 159 L CA -0.004 54.811 54.840 -0.042 0.000 0.843 159 L CB -0.524 41.516 42.059 -0.032 0.000 1.201 159 L HN 0.554 nan 8.230 nan 0.000 0.445 160 C N 2.541 121.808 119.300 -0.055 0.000 1.860 160 C HA 0.534 4.994 4.460 0.000 0.000 0.305 160 C C 0.495 175.445 174.990 -0.066 0.000 2.992 160 C CA -0.460 58.514 59.018 -0.073 0.000 1.874 160 C CB 1.477 29.169 27.740 -0.079 0.000 2.420 160 C HN 0.789 nan 8.230 nan 0.000 0.313 161 D N -1.389 118.964 120.400 -0.079 0.000 2.688 161 D HA 0.346 4.986 4.640 0.000 0.000 0.210 161 D C 0.080 176.342 176.300 -0.062 0.000 1.333 161 D CA -0.107 53.860 54.000 -0.055 0.000 0.920 161 D CB 1.476 42.274 40.800 -0.004 0.000 1.554 161 D HN 0.527 nan 8.370 nan 0.000 0.579 162 A N 3.783 126.574 122.820 -0.049 0.000 2.121 162 A HA -0.074 4.246 4.320 0.000 0.000 0.218 162 A C 1.531 179.105 177.584 -0.018 0.000 1.154 162 A CA 0.885 52.901 52.037 -0.035 0.000 0.679 162 A CB -0.179 18.806 19.000 -0.025 0.000 0.795 162 A HN 0.556 nan 8.150 nan 0.000 0.458 163 M N 0.445 120.039 119.600 -0.009 0.000 2.493 163 M HA 0.060 4.541 4.480 0.000 0.000 0.244 163 M C 1.702 178.029 176.300 0.046 0.000 1.182 163 M CA 0.258 55.575 55.300 0.029 0.000 0.981 163 M CB -0.620 31.999 32.600 0.032 0.000 1.551 163 M HN 0.386 nan 8.290 nan 0.000 0.476 164 V N -1.529 118.378 119.914 -0.011 0.000 2.469 164 V HA -0.191 3.929 4.120 0.000 0.000 0.251 164 V C 1.304 177.471 176.094 0.121 0.000 1.064 164 V CA 1.869 64.145 62.300 -0.040 0.000 1.066 164 V CB -0.690 30.896 31.823 -0.396 0.000 0.667 164 V HN 0.275 nan 8.190 nan 0.000 0.461 165 D N -0.158 120.296 120.400 0.090 0.000 2.350 165 D HA 0.106 4.746 4.640 0.000 0.000 0.213 165 D C 0.855 177.225 176.300 0.117 0.000 1.031 165 D CA 0.508 54.591 54.000 0.138 0.000 0.861 165 D CB 0.290 41.149 40.800 0.098 0.000 0.926 165 D HN 0.650 nan 8.370 nan 0.000 0.520 166 Q N 0.920 120.786 119.800 0.110 0.000 3.048 166 Q HA 0.218 4.558 4.340 0.000 0.000 0.337 166 Q C -2.455 173.623 176.000 0.130 0.000 0.845 166 Q CA -1.236 54.634 55.803 0.111 0.000 0.942 166 Q CB 2.195 30.994 28.738 0.101 0.000 1.454 166 Q HN 0.085 nan 8.270 nan 0.000 0.392 167 P HA 0.145 nan 4.420 nan 0.000 0.276 167 P C -0.260 177.128 177.300 0.147 0.000 1.252 167 P CA -0.462 62.733 63.100 0.159 0.000 0.802 167 P CB 0.967 32.785 31.700 0.196 0.000 1.035 168 C N 1.595 120.947 119.300 0.087 0.000 2.642 168 C HA 0.146 4.606 4.460 0.000 0.000 0.420 168 C C 1.224 176.342 174.990 0.214 0.000 1.349 168 C CA -0.272 58.762 59.018 0.028 0.000 1.821 168 C CB -1.418 26.004 27.740 -0.530 0.000 2.637 168 C HN 0.589 nan 8.230 nan 0.000 0.605 169 M N 4.120 123.858 119.600 0.230 0.000 2.260 169 M HA 0.373 4.854 4.480 0.000 0.000 0.348 169 M C 0.954 177.454 176.300 0.334 0.000 1.342 169 M CA 1.249 56.688 55.300 0.233 0.000 1.040 169 M CB -0.451 32.254 32.600 0.174 0.000 1.810 169 M HN 1.242 nan 8.290 nan 0.000 0.453 170 A N 4.083 127.042 122.820 0.230 0.000 2.952 170 A HA -0.209 4.111 4.320 0.000 0.000 0.252 170 A C 0.127 177.755 177.584 0.074 0.000 1.323 170 A CA 1.208 53.322 52.037 0.129 0.000 0.957 170 A CB -2.761 16.273 19.000 0.057 0.000 1.130 170 A HN 0.792 nan 8.150 nan 0.000 0.799 171 F N 0.584 120.558 119.950 0.040 0.000 2.983 171 F HA 0.324 4.850 4.527 -0.001 0.000 0.307 171 F C 1.703 177.565 175.800 0.103 0.000 1.218 171 F CA 0.550 58.579 58.000 0.048 0.000 1.323 171 F CB 0.175 39.215 39.000 0.067 0.000 0.989 171 F HN 0.180 nan 8.300 nan 0.000 0.509 172 S N 0.231 116.025 115.700 0.156 0.000 2.359 172 S HA -0.193 4.277 4.470 0.000 0.000 0.224 172 S C 2.263 176.918 174.600 0.092 0.000 1.035 172 S CA 1.421 59.688 58.200 0.112 0.000 1.018 172 S CB -0.234 62.998 63.200 0.053 0.000 0.876 172 S HN 0.460 nan 8.310 nan 0.000 0.448 173 L N -0.321 120.933 121.223 0.051 0.000 2.056 173 L HA -0.120 4.220 4.340 0.000 0.000 0.207 173 L C 2.332 179.227 176.870 0.041 0.000 1.078 173 L CA 1.504 56.355 54.840 0.018 0.000 0.749 173 L CB -0.564 41.479 42.059 -0.028 0.000 0.901 173 L HN 0.360 nan 8.230 nan 0.000 0.433 174 Y N 0.905 121.207 120.300 0.003 0.000 2.128 174 Y HA -0.343 4.207 4.550 0.000 0.000 0.284 174 Y C 2.493 178.474 175.900 0.135 0.000 1.154 174 Y CA 2.146 60.300 58.100 0.089 0.000 1.149 174 Y CB -0.495 38.118 38.460 0.256 0.000 0.976 174 Y HN 0.219 nan 8.280 nan 0.000 0.505 175 N N -0.337 118.429 118.700 0.111 0.000 2.120 175 N HA -0.216 4.524 4.740 0.000 0.000 0.188 175 N C 1.840 177.388 175.510 0.064 0.000 1.024 175 N CA 1.663 54.756 53.050 0.072 0.000 0.852 175 N CB -0.173 38.454 38.487 0.234 0.000 1.003 175 N HN 0.453 nan 8.380 nan 0.000 0.424 176 M N 0.198 119.816 119.600 0.031 0.000 2.108 176 M HA -0.095 4.386 4.480 0.000 0.000 0.261 176 M C 2.357 178.647 176.300 -0.017 0.000 1.066 176 M CA 1.756 57.060 55.300 0.007 0.000 1.107 176 M CB -0.546 32.044 32.600 -0.016 0.000 1.356 176 M HN 0.215 nan 8.290 nan 0.000 0.406 177 G N 0.540 109.288 108.800 -0.088 0.000 2.446 177 G HA2 -0.199 3.761 3.960 0.000 0.000 0.217 177 G HA3 -0.199 3.761 3.960 0.000 0.000 0.217 177 G C 1.680 176.490 174.900 -0.150 0.000 1.168 177 G CA 0.792 45.822 45.100 -0.117 0.000 0.771 177 G HN 0.236 nan 8.290 nan 0.000 0.551 178 K N 0.150 120.385 120.400 -0.275 0.000 2.097 178 K HA -0.039 4.282 4.320 0.000 0.000 0.205 178 K C 2.105 178.602 176.600 -0.171 0.000 1.050 178 K CA 0.818 56.942 56.287 -0.271 0.000 0.938 178 K CB -0.661 31.584 32.500 -0.424 0.000 0.718 178 K HN 0.429 nan 8.250 nan 0.000 0.442 179 H N 0.511 119.506 119.070 -0.124 0.000 2.321 179 H HA -0.054 4.503 4.556 0.002 0.000 0.300 179 H C 1.965 177.254 175.328 -0.065 0.000 1.087 179 H CA 1.605 57.609 56.048 -0.074 0.000 1.319 179 H CB 0.071 29.799 29.762 -0.055 0.000 1.379 179 H HN 0.202 nan 8.280 nan 0.000 0.501 180 A N 1.057 123.909 122.820 0.053 0.000 1.940 180 A HA -0.167 4.153 4.320 0.000 0.000 0.219 180 A C 2.496 180.071 177.584 -0.016 0.000 1.176 180 A CA 1.389 53.426 52.037 0.001 0.000 0.631 180 A CB -0.762 18.223 19.000 -0.026 0.000 0.814 180 A HN 0.289 nan 8.150 nan 0.000 0.446 181 L N -0.142 121.058 121.223 -0.038 0.000 2.083 181 L HA -0.102 4.238 4.340 0.000 0.000 0.209 181 L C 2.428 179.273 176.870 -0.041 0.000 1.083 181 L CA 1.718 56.533 54.840 -0.042 0.000 0.752 181 L CB -0.486 41.532 42.059 -0.067 0.000 0.899 181 L HN 0.175 nan 8.230 nan 0.000 0.433 182 V N -0.093 119.785 119.914 -0.059 0.000 2.287 182 V HA -0.254 3.866 4.120 0.000 0.000 0.248 182 V C 2.628 178.712 176.094 -0.016 0.000 1.053 182 V CA 1.846 64.116 62.300 -0.049 0.000 1.027 182 V CB -1.726 30.052 31.823 -0.075 0.000 0.646 182 V HN 0.614 nan 8.190 nan 0.000 0.447 183 G N -0.011 108.789 108.800 -0.000 0.000 2.469 183 G HA2 -0.295 3.665 3.960 0.000 0.000 0.219 183 G HA3 -0.295 3.665 3.960 0.000 0.000 0.219 183 G C 1.593 176.499 174.900 0.011 0.000 1.150 183 G CA 1.325 46.429 45.100 0.008 0.000 0.763 183 G HN 0.467 nan 8.290 nan 0.000 0.561 184 L N 0.878 122.109 121.223 0.014 0.000 2.093 184 L HA 0.034 4.374 4.340 0.000 0.000 0.208 184 L C 2.838 179.725 176.870 0.028 0.000 1.085 184 L CA 2.587 57.454 54.840 0.044 0.000 0.755 184 L CB -0.984 41.116 42.059 0.068 0.000 0.904 184 L HN 0.177 nan 8.230 nan 0.000 0.435 185 T N -0.493 114.062 114.554 0.003 0.000 2.708 185 T HA -0.222 4.128 4.350 0.000 0.000 0.266 185 T C 1.806 176.503 174.700 -0.004 0.000 1.037 185 T CA 1.979 64.072 62.100 -0.012 0.000 1.146 185 T CB -0.203 68.650 68.868 -0.026 0.000 0.865 185 T HN 0.507 nan 8.240 nan 0.000 0.435 186 Q N 0.635 120.435 119.800 0.001 0.000 2.016 186 Q HA -0.032 4.308 4.340 0.000 0.000 0.200 186 Q C 2.812 178.820 176.000 0.014 0.000 0.978 186 Q CA 1.437 57.243 55.803 0.004 0.000 0.833 186 Q CB -0.220 28.521 28.738 0.005 0.000 0.895 186 Q HN 0.364 nan 8.270 nan 0.000 0.427 187 S N 0.840 116.555 115.700 0.024 0.000 2.368 187 S HA -0.160 4.310 4.470 0.000 0.000 0.225 187 S C 2.060 176.690 174.600 0.050 0.000 1.030 187 S CA 1.099 59.322 58.200 0.038 0.000 0.999 187 S CB -0.284 62.944 63.200 0.048 0.000 0.844 187 S HN 0.492 nan 8.310 nan 0.000 0.459 188 A N 1.461 124.311 122.820 0.050 0.000 1.929 188 A HA 0.225 4.545 4.320 0.000 0.000 0.216 188 A C 2.346 179.952 177.584 0.036 0.000 1.176 188 A CA 1.511 53.577 52.037 0.047 0.000 0.628 188 A CB -1.047 17.973 19.000 0.032 0.000 0.816 188 A HN 0.492 nan 8.150 nan 0.000 0.444 189 A N -0.142 122.687 122.820 0.016 0.000 1.883 189 A HA -0.111 4.209 4.320 0.000 0.000 0.217 189 A C 2.161 179.754 177.584 0.014 0.000 1.186 189 A CA 1.860 53.900 52.037 0.004 0.000 0.624 189 A CB -0.730 18.262 19.000 -0.015 0.000 0.822 189 A HN 0.756 nan 8.150 nan 0.000 0.444 190 L N -0.152 121.081 121.223 0.018 0.000 2.017 190 L HA -0.155 4.185 4.340 0.000 0.000 0.208 190 L C 2.304 179.200 176.870 0.043 0.000 1.073 190 L CA 2.814 57.665 54.840 0.019 0.000 0.745 190 L CB -0.528 41.543 42.059 0.020 0.000 0.894 190 L HN 0.601 nan 8.230 nan 0.000 0.432 191 E N -1.030 119.211 120.200 0.068 0.000 2.216 191 E HA -0.112 4.238 4.350 0.000 0.000 0.192 191 E C 1.962 178.677 176.600 0.192 0.000 0.988 191 E CA 0.671 57.138 56.400 0.111 0.000 0.834 191 E CB -0.010 29.754 29.700 0.106 0.000 0.772 191 E HN 0.600 nan 8.360 nan 0.000 0.479 192 L N -0.117 121.207 121.223 0.168 0.000 2.585 192 L HA 0.244 4.584 4.340 0.000 0.000 0.226 192 L C 2.344 179.349 176.870 0.226 0.000 1.113 192 L CA 0.275 55.275 54.840 0.266 0.000 0.876 192 L CB -0.024 42.125 42.059 0.151 0.000 1.072 192 L HN 0.132 nan 8.230 nan 0.000 0.468 193 A N 1.660 124.542 122.820 0.102 0.000 1.903 193 A HA -0.170 4.150 4.320 0.000 0.000 0.219 193 A C -0.010 177.576 177.584 0.003 0.000 1.191 193 A CA 1.874 53.929 52.037 0.030 0.000 0.638 193 A CB -1.767 17.222 19.000 -0.019 0.000 0.823 193 A HN 0.273 nan 8.150 nan 0.000 0.451 194 P HA -0.147 nan 4.420 nan 0.000 0.219 194 P C 0.487 177.618 177.300 -0.282 0.000 1.146 194 P CA 1.077 64.045 63.100 -0.219 0.000 0.808 194 P CB -0.196 31.276 31.700 -0.380 0.000 0.779 195 Y N -1.747 118.561 120.300 0.013 0.000 2.529 195 Y HA 0.282 4.832 4.550 -0.000 0.000 0.290 195 Y C 1.861 177.777 175.900 0.027 0.000 1.177 195 Y CA 0.467 58.579 58.100 0.020 0.000 1.305 195 Y CB -0.728 37.749 38.460 0.028 0.000 1.047 195 Y HN -0.036 nan 8.280 nan 0.000 0.522 196 G N 1.130 110.000 108.800 0.117 0.000 2.160 196 G HA2 -0.316 3.644 3.960 0.000 0.000 0.251 196 G HA3 -0.316 3.644 3.960 0.000 0.000 0.251 196 G C -0.040 174.928 174.900 0.113 0.000 1.008 196 G CA 0.122 45.274 45.100 0.087 0.000 0.724 196 G HN 0.385 nan 8.290 nan 0.000 0.514 197 I N 0.966 121.628 120.570 0.153 0.000 2.307 197 I HA 0.347 4.517 4.170 0.000 0.000 0.289 197 I C 1.004 177.169 176.117 0.080 0.000 1.021 197 I CA -0.723 60.673 61.300 0.159 0.000 1.224 197 I CB 0.808 38.950 38.000 0.237 0.000 1.376 197 I HN 0.034 nan 8.210 nan 0.000 0.470 198 R N 4.795 125.316 120.500 0.036 0.000 2.490 198 R HA 0.635 4.975 4.340 0.000 0.000 0.278 198 R C -0.975 175.300 176.300 -0.042 0.000 1.069 198 R CA -0.576 55.515 56.100 -0.016 0.000 1.080 198 R CB 1.544 31.821 30.300 -0.039 0.000 1.030 198 R HN 0.344 nan 8.270 nan 0.000 0.491 199 V N 3.368 123.252 119.914 -0.049 0.000 2.488 199 V HA 0.348 4.468 4.120 0.000 0.000 0.293 199 V C -0.611 175.450 176.094 -0.056 0.000 1.027 199 V CA -0.914 61.347 62.300 -0.065 0.000 0.862 199 V CB 1.451 33.244 31.823 -0.050 0.000 1.008 199 V HN 0.802 nan 8.190 nan 0.000 0.428 200 N N 2.131 120.792 118.700 -0.066 0.000 2.697 200 N HA 0.801 5.541 4.740 0.000 0.000 0.272 200 N C -0.312 175.169 175.510 -0.048 0.000 1.381 200 N CA -0.380 52.641 53.050 -0.048 0.000 0.797 200 N CB 2.877 41.336 38.487 -0.045 0.000 1.523 200 N HN 0.801 nan 8.380 nan 0.000 0.518 201 G N -0.636 108.146 108.800 -0.031 0.000 2.619 201 G HA2 0.590 4.550 3.960 0.000 0.000 0.296 201 G HA3 0.590 4.550 3.960 0.000 0.000 0.296 201 G C -1.501 173.389 174.900 -0.017 0.000 1.334 201 G CA -0.325 44.755 45.100 -0.034 0.000 0.934 201 G HN 0.249 nan 8.290 nan 0.000 0.476 202 V N 0.444 120.344 119.914 -0.022 0.000 2.487 202 V HA 0.690 4.810 4.120 0.000 0.000 0.298 202 V C 0.152 176.229 176.094 -0.029 0.000 1.028 202 V CA -0.692 61.600 62.300 -0.013 0.000 0.860 202 V CB 1.536 33.355 31.823 -0.008 0.000 0.991 202 V HN 1.164 nan 8.190 nan 0.000 0.427 203 A N 7.423 130.226 122.820 -0.028 0.000 2.511 203 A HA 0.804 5.124 4.320 0.000 0.000 0.340 203 A C -2.721 174.838 177.584 -0.042 0.000 1.396 203 A CA -1.627 50.385 52.037 -0.041 0.000 0.887 203 A CB 0.418 19.393 19.000 -0.043 0.000 1.145 203 A HN 0.593 nan 8.150 nan 0.000 0.497 204 P HA 0.262 nan 4.420 nan 0.000 0.272 204 P C 0.981 178.237 177.300 -0.074 0.000 1.230 204 P CA 0.234 63.296 63.100 -0.063 0.000 0.788 204 P CB 1.253 32.903 31.700 -0.083 0.000 0.949 205 G N 0.581 109.340 108.800 -0.068 0.000 2.593 205 G HA2 0.139 4.100 3.960 0.000 0.000 0.212 205 G HA3 0.139 4.100 3.960 0.000 0.000 0.212 205 G C -0.365 174.454 174.900 -0.134 0.000 1.934 205 G CA 0.133 45.190 45.100 -0.071 0.000 0.861 205 G HN 0.524 nan 8.290 nan 0.000 0.629 206 V N 1.058 120.909 119.914 -0.104 0.000 2.350 206 V HA 0.636 4.757 4.120 0.000 0.000 0.276 206 V C 0.199 176.231 176.094 -0.104 0.000 1.028 206 V CA 0.037 62.246 62.300 -0.152 0.000 0.860 206 V CB 0.967 32.732 31.823 -0.097 0.000 0.990 206 V HN 0.532 nan 8.190 nan 0.000 0.453 207 S N 5.592 121.212 115.700 -0.133 0.000 3.617 207 S HA 0.589 5.059 4.470 0.000 0.000 0.220 207 S C 0.047 174.592 174.600 -0.093 0.000 1.040 207 S CA -0.735 57.409 58.200 -0.093 0.000 1.454 207 S CB 0.424 63.571 63.200 -0.089 0.000 1.045 207 S HN 0.705 nan 8.310 nan 0.000 0.658 208 L N 3.171 124.347 121.223 -0.078 0.000 2.628 208 L HA 0.072 4.413 4.340 0.000 0.000 0.274 208 L C -0.013 176.802 176.870 -0.091 0.000 1.209 208 L CA -0.395 54.407 54.840 -0.065 0.000 0.930 208 L CB -0.266 41.764 42.059 -0.047 0.000 1.183 208 L HN 0.455 nan 8.230 nan 0.000 0.492 209 L N 5.101 126.283 121.223 -0.069 0.000 2.464 209 L HA 0.258 4.598 4.340 0.000 0.000 0.264 209 L C -1.697 175.145 176.870 -0.047 0.000 1.199 209 L CA -1.319 53.474 54.840 -0.080 0.000 0.818 209 L CB -0.122 41.918 42.059 -0.031 0.000 1.102 209 L HN 0.368 nan 8.230 nan 0.000 0.473 210 P HA -0.002 nan 4.420 nan 0.000 0.266 210 P C 1.092 178.417 177.300 0.041 0.000 1.195 210 P CA -0.260 62.862 63.100 0.036 0.000 0.768 210 P CB 0.482 32.253 31.700 0.119 0.000 0.838 211 V N 1.217 121.156 119.914 0.043 0.000 2.392 211 V HA -0.262 3.859 4.120 0.000 0.000 0.249 211 V C 1.914 178.033 176.094 0.043 0.000 1.059 211 V CA 2.048 64.369 62.300 0.036 0.000 1.051 211 V CB -2.086 29.755 31.823 0.031 0.000 0.658 211 V HN 0.529 nan 8.190 nan 0.000 0.455 212 A N -0.053 122.801 122.820 0.056 0.000 2.067 212 A HA 0.140 4.461 4.320 0.000 0.000 0.219 212 A C 1.554 179.176 177.584 0.062 0.000 1.158 212 A CA 1.129 53.199 52.037 0.055 0.000 0.661 212 A CB -0.440 18.597 19.000 0.061 0.000 0.801 212 A HN 0.667 nan 8.150 nan 0.000 0.452 213 M N 0.978 120.622 119.600 0.072 0.000 2.238 213 M HA 0.358 4.838 4.480 0.000 0.000 0.350 213 M C 0.628 176.970 176.300 0.071 0.000 1.321 213 M CA 0.040 55.390 55.300 0.083 0.000 1.097 213 M CB 0.477 33.130 32.600 0.090 0.000 1.713 213 M HN 0.270 nan 8.290 nan 0.000 0.455 214 G N 3.183 112.028 108.800 0.075 0.000 2.527 214 G HA2 0.089 4.049 3.960 0.000 0.000 0.248 214 G HA3 0.089 4.049 3.960 0.000 0.000 0.248 214 G C 0.462 175.401 174.900 0.065 0.000 1.231 214 G CA -0.485 44.651 45.100 0.060 0.000 0.838 214 G HN 0.907 nan 8.290 nan 0.000 0.570 215 E N 0.140 120.370 120.200 0.050 0.000 2.130 215 E HA -0.196 4.154 4.350 0.000 0.000 0.196 215 E C 2.123 178.755 176.600 0.053 0.000 0.998 215 E CA 1.459 57.888 56.400 0.048 0.000 0.806 215 E CB 0.029 29.749 29.700 0.034 0.000 0.738 215 E HN 0.874 nan 8.360 nan 0.000 0.459 216 E N 0.939 121.167 120.200 0.047 0.000 2.051 216 E HA -0.220 4.130 4.350 0.000 0.000 0.192 216 E C 2.024 178.658 176.600 0.057 0.000 0.991 216 E CA 1.094 57.518 56.400 0.041 0.000 0.799 216 E CB -0.040 29.678 29.700 0.029 0.000 0.748 216 E HN 0.210 nan 8.360 nan 0.000 0.449 217 E N 0.389 120.641 120.200 0.087 0.000 2.106 217 E HA -0.172 4.179 4.350 0.000 0.000 0.192 217 E C 2.049 178.787 176.600 0.231 0.000 0.984 217 E CA 0.838 57.322 56.400 0.141 0.000 0.806 217 E CB 0.138 29.949 29.700 0.185 0.000 0.750 217 E HN 0.219 nan 8.360 nan 0.000 0.458 218 K N 0.560 121.070 120.400 0.184 0.000 2.032 218 K HA -0.171 4.149 4.320 0.000 0.000 0.209 218 K C 1.829 178.527 176.600 0.163 0.000 1.048 218 K CA 1.608 58.004 56.287 0.182 0.000 0.927 218 K CB -0.078 32.483 32.500 0.102 0.000 0.712 218 K HN 0.099 nan 8.250 nan 0.000 0.441 219 D N 0.787 121.245 120.400 0.097 0.000 2.144 219 D HA -0.127 4.513 4.640 0.000 0.000 0.199 219 D C 1.705 178.028 176.300 0.038 0.000 0.984 219 D CA 1.173 55.209 54.000 0.060 0.000 0.834 219 D CB 0.003 40.823 40.800 0.033 0.000 0.955 219 D HN 0.188 nan 8.370 nan 0.000 0.465 220 K N -0.443 119.963 120.400 0.010 0.000 2.057 220 K HA -0.155 4.165 4.320 0.000 0.000 0.207 220 K C 2.184 178.685 176.600 -0.166 0.000 1.049 220 K CA 0.986 57.209 56.287 -0.106 0.000 0.931 220 K CB -0.141 32.249 32.500 -0.183 0.000 0.714 220 K HN 0.229 nan 8.250 nan 0.000 0.440 221 W N 1.140 122.436 121.300 -0.007 0.000 2.379 221 W HA -0.070 4.589 4.660 -0.001 0.000 0.307 221 W C 2.381 178.890 176.519 -0.018 0.000 1.200 221 W CA 0.801 58.137 57.345 -0.014 0.000 1.297 221 W CB -0.131 29.319 29.460 -0.016 0.000 1.140 221 W HN -0.019 nan 8.180 nan 0.000 0.507 222 R N 0.165 120.787 120.500 0.204 0.000 2.096 222 R HA -0.166 4.174 4.340 0.000 0.000 0.240 222 R C 2.094 178.430 176.300 0.061 0.000 1.139 222 R CA 1.677 57.844 56.100 0.111 0.000 0.952 222 R CB -0.582 29.763 30.300 0.076 0.000 0.854 222 R HN 0.162 nan 8.270 nan 0.000 0.436 223 R N 0.713 121.228 120.500 0.026 0.000 2.241 223 R HA -0.102 4.238 4.340 0.000 0.000 0.224 223 R C 1.761 178.047 176.300 -0.024 0.000 1.101 223 R CA 1.056 57.151 56.100 -0.009 0.000 0.995 223 R CB -0.021 30.261 30.300 -0.031 0.000 0.870 223 R HN 0.245 nan 8.270 nan 0.000 0.463 224 K N 0.149 120.537 120.400 -0.021 0.000 2.366 224 K HA 0.040 4.360 4.320 0.000 0.000 0.198 224 K C 0.229 176.833 176.600 0.006 0.000 1.044 224 K CA 0.365 56.633 56.287 -0.032 0.000 0.973 224 K CB 0.448 32.920 32.500 -0.046 0.000 0.767 224 K HN -0.070 nan 8.250 nan 0.000 0.475 225 V N 3.119 123.051 119.914 0.031 0.000 2.408 225 V HA 0.051 4.171 4.120 0.000 0.000 0.267 225 V C -1.721 174.377 176.094 0.007 0.000 1.047 225 V CA -1.290 61.029 62.300 0.031 0.000 0.937 225 V CB 1.116 32.965 31.823 0.042 0.000 0.999 225 V HN 0.011 nan 8.190 nan 0.000 0.472 226 P HA -0.107 nan 4.420 nan 0.000 0.215 226 P C 0.614 177.910 177.300 -0.007 0.000 1.153 226 P CA 0.648 63.741 63.100 -0.011 0.000 0.853 226 P CB 0.210 31.901 31.700 -0.016 0.000 0.788 227 L N -0.285 120.936 121.223 -0.003 0.000 2.375 227 L HA 0.442 4.782 4.340 0.000 0.000 0.276 227 L C 1.068 177.937 176.870 -0.002 0.000 1.162 227 L CA 0.443 55.280 54.840 -0.004 0.000 0.991 227 L CB -1.183 40.872 42.059 -0.006 0.000 1.315 227 L HN 0.284 nan 8.230 nan 0.000 0.431 228 G N 2.412 111.211 108.800 -0.002 0.000 2.175 228 G HA2 -0.284 3.676 3.960 0.000 0.000 0.244 228 G HA3 -0.284 3.676 3.960 0.000 0.000 0.244 228 G C 0.513 175.415 174.900 0.004 0.000 0.982 228 G CA -0.095 45.005 45.100 -0.000 0.000 0.641 228 G HN 0.540 nan 8.290 nan 0.000 0.527 229 R N -1.310 119.193 120.500 0.006 0.000 3.516 229 R HA -0.202 4.139 4.340 0.000 0.000 0.271 229 R C 0.756 177.068 176.300 0.020 0.000 1.098 229 R CA 2.042 58.149 56.100 0.011 0.000 0.732 229 R CB -2.737 27.566 30.300 0.004 0.000 1.152 229 R HN 1.378 nan 8.270 nan 0.000 0.455 230 R N -0.875 119.638 120.500 0.022 0.000 2.764 230 R HA 0.485 4.825 4.340 0.000 0.000 0.270 230 R C -0.233 176.081 176.300 0.024 0.000 1.014 230 R CA -1.186 54.928 56.100 0.024 0.000 0.904 230 R CB 1.634 31.942 30.300 0.013 0.000 1.236 230 R HN 0.052 nan 8.270 nan 0.000 0.466 231 E N 1.716 121.929 120.200 0.021 0.000 2.374 231 E HA 0.309 4.659 4.350 0.000 0.000 0.260 231 E C -0.504 176.092 176.600 -0.008 0.000 1.101 231 E CA -0.449 55.954 56.400 0.005 0.000 0.907 231 E CB 1.015 30.711 29.700 -0.006 0.000 1.014 231 E HN 0.651 nan 8.360 nan 0.000 0.427 232 A N 2.301 125.110 122.820 -0.020 0.000 2.477 232 A HA 0.230 4.551 4.320 0.000 0.000 0.246 232 A C 0.589 178.160 177.584 -0.023 0.000 1.078 232 A CA 0.091 52.115 52.037 -0.021 0.000 0.770 232 A CB -0.113 18.870 19.000 -0.029 0.000 1.011 232 A HN 0.738 nan 8.150 nan 0.000 0.494 233 S N 1.906 117.597 115.700 -0.016 0.000 2.584 233 S HA 0.366 4.836 4.470 0.000 0.000 0.270 233 S C 1.327 175.915 174.600 -0.019 0.000 1.346 233 S CA -0.103 58.088 58.200 -0.015 0.000 1.018 233 S CB 0.936 64.131 63.200 -0.009 0.000 0.899 233 S HN 1.659 nan 8.310 nan 0.000 0.542 234 A N 1.384 124.193 122.820 -0.018 0.000 1.978 234 A HA -0.078 4.243 4.320 0.000 0.000 0.220 234 A C 2.004 179.582 177.584 -0.011 0.000 1.170 234 A CA 1.805 53.831 52.037 -0.018 0.000 0.636 234 A CB -1.084 17.907 19.000 -0.015 0.000 0.810 234 A HN 0.911 nan 8.150 nan 0.000 0.448 235 E N -0.109 120.087 120.200 -0.007 0.000 2.106 235 E HA -0.171 4.179 4.350 0.000 0.000 0.192 235 E C 2.197 178.796 176.600 -0.001 0.000 0.984 235 E CA 1.433 57.832 56.400 -0.001 0.000 0.806 235 E CB -0.255 29.446 29.700 0.002 0.000 0.750 235 E HN 0.762 nan 8.360 nan 0.000 0.458 236 Q N -0.203 119.593 119.800 -0.006 0.000 2.079 236 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 236 Q C 1.924 177.919 176.000 -0.008 0.000 0.974 236 Q CA 0.869 56.667 55.803 -0.008 0.000 0.840 236 Q CB -0.026 28.705 28.738 -0.012 0.000 0.898 236 Q HN 0.274 nan 8.270 nan 0.000 0.430 237 I N 0.743 121.306 120.570 -0.013 0.000 2.179 237 I HA -0.227 3.943 4.170 0.000 0.000 0.242 237 I C 2.362 178.477 176.117 -0.004 0.000 1.088 237 I CA 1.378 62.670 61.300 -0.014 0.000 1.357 237 I CB -1.642 36.343 38.000 -0.025 0.000 1.051 237 I HN 0.122 nan 8.210 nan 0.000 0.409 238 A N 0.595 123.413 122.820 -0.003 0.000 1.940 238 A HA -0.230 4.090 4.320 0.000 0.000 0.219 238 A C 2.007 179.602 177.584 0.018 0.000 1.176 238 A CA 1.906 53.944 52.037 0.002 0.000 0.631 238 A CB -0.657 18.344 19.000 0.002 0.000 0.814 238 A HN 0.361 nan 8.150 nan 0.000 0.446 239 D N 0.119 120.532 120.400 0.023 0.000 2.133 239 D HA -0.148 4.493 4.640 0.000 0.000 0.195 239 D C 2.211 178.557 176.300 0.076 0.000 0.997 239 D CA 1.716 55.740 54.000 0.041 0.000 0.840 239 D CB -0.380 40.432 40.800 0.021 0.000 0.947 239 D HN 0.451 nan 8.370 nan 0.000 0.452 240 A N 0.417 123.275 122.820 0.062 0.000 1.930 240 A HA -0.098 4.222 4.320 0.000 0.000 0.217 240 A C 2.564 180.226 177.584 0.130 0.000 1.175 240 A CA 1.028 53.131 52.037 0.110 0.000 0.627 240 A CB -0.615 18.421 19.000 0.061 0.000 0.815 240 A HN 0.142 nan 8.150 nan 0.000 0.443 241 V N 0.752 120.699 119.914 0.054 0.000 2.255 241 V HA -0.280 3.840 4.120 0.000 0.000 0.247 241 V C 2.443 178.542 176.094 0.008 0.000 1.051 241 V CA 1.895 64.200 62.300 0.009 0.000 1.018 241 V CB -0.708 31.099 31.823 -0.028 0.000 0.641 241 V HN 0.518 nan 8.190 nan 0.000 0.445 242 I N -0.452 120.140 120.570 0.037 0.000 2.208 242 I HA -0.249 3.921 4.170 0.000 0.000 0.245 242 I C 2.380 178.554 176.117 0.094 0.000 1.097 242 I CA 1.926 63.256 61.300 0.051 0.000 1.363 242 I CB -1.173 36.870 38.000 0.072 0.000 1.051 242 I HN 0.388 nan 8.210 nan 0.000 0.413 243 F N 1.920 121.873 119.950 0.004 0.000 2.069 243 F HA -0.219 4.307 4.527 -0.000 0.000 0.298 243 F C 2.395 178.202 175.800 0.012 0.000 1.113 243 F CA 1.681 59.687 58.000 0.011 0.000 1.214 243 F CB -0.675 38.328 39.000 0.006 0.000 0.978 243 F HN -0.080 nan 8.300 nan 0.000 0.474 244 L N 0.145 121.236 121.223 -0.220 0.000 2.131 244 L HA -0.169 4.172 4.340 0.000 0.000 0.210 244 L C 2.440 179.165 176.870 -0.241 0.000 1.092 244 L CA 1.344 55.997 54.840 -0.311 0.000 0.759 244 L CB -0.726 41.275 42.059 -0.096 0.000 0.903 244 L HN 0.321 nan 8.230 nan 0.000 0.435 245 V N -3.717 116.110 119.914 -0.145 0.000 3.306 245 V HA 0.050 4.170 4.120 0.000 0.000 0.264 245 V C 1.427 177.501 176.094 -0.034 0.000 1.149 245 V CA 0.348 62.598 62.300 -0.083 0.000 1.143 245 V CB -0.525 31.243 31.823 -0.091 0.000 0.767 245 V HN 0.401 nan 8.190 nan 0.000 0.476 246 S N 0.683 116.333 115.700 -0.084 0.000 2.624 246 S HA 0.515 4.986 4.470 0.000 0.000 0.263 246 S C 1.453 176.010 174.600 -0.072 0.000 1.287 246 S CA 0.183 58.362 58.200 -0.035 0.000 0.990 246 S CB 0.945 64.140 63.200 -0.008 0.000 0.950 246 S HN 0.638 nan 8.310 nan 0.000 0.561 247 G N 0.299 109.086 108.800 -0.021 0.000 2.509 247 G HA2 -0.066 3.894 3.960 0.000 0.000 0.218 247 G HA3 -0.066 3.894 3.960 0.000 0.000 0.218 247 G C 1.145 176.035 174.900 -0.018 0.000 1.124 247 G CA 0.471 45.562 45.100 -0.014 0.000 0.776 247 G HN 0.705 nan 8.290 nan 0.000 0.547 248 S N 0.157 115.844 115.700 -0.021 0.000 2.603 248 S HA 0.256 4.726 4.470 0.000 0.000 0.229 248 S C 1.753 176.299 174.600 -0.091 0.000 0.972 248 S CA 0.609 58.833 58.200 0.039 0.000 0.935 248 S CB 0.167 63.504 63.200 0.229 0.000 0.769 248 S HN 0.545 nan 8.310 nan 0.000 0.536 249 A N 0.250 122.895 122.820 -0.291 0.000 2.606 249 A HA 0.326 4.647 4.320 0.000 0.000 0.290 249 A C 1.303 178.810 177.584 -0.129 0.000 1.174 249 A CA -0.398 51.416 52.037 -0.372 0.000 0.958 249 A CB 0.075 18.609 19.000 -0.777 0.000 1.194 249 A HN 0.298 nan 8.150 nan 0.000 0.526 250 Q N -1.455 118.325 119.800 -0.032 0.000 2.364 250 Q HA -0.132 4.209 4.340 0.000 0.000 0.207 250 Q C 0.827 176.878 176.000 0.086 0.000 0.970 250 Q CA 1.228 57.043 55.803 0.021 0.000 0.888 250 Q CB -0.076 28.686 28.738 0.039 0.000 0.951 250 Q HN 0.834 nan 8.270 nan 0.000 0.469 251 Y N -0.126 120.159 120.300 -0.025 0.000 2.458 251 Y HA 0.230 4.780 4.550 0.000 0.000 0.256 251 Y C 0.163 176.058 175.900 -0.007 0.000 1.159 251 Y CA -0.261 57.834 58.100 -0.007 0.000 1.261 251 Y CB 0.699 39.163 38.460 0.006 0.000 1.119 251 Y HN -0.111 nan 8.280 nan 0.000 0.524 252 I N 0.994 121.578 120.570 0.024 0.000 2.312 252 I HA 0.225 4.395 4.170 0.000 0.000 0.291 252 I C 0.099 176.176 176.117 -0.067 0.000 1.031 252 I CA 0.024 61.318 61.300 -0.010 0.000 1.293 252 I CB 1.027 39.026 38.000 -0.001 0.000 1.403 252 I HN -0.072 nan 8.210 nan 0.000 0.484 253 T N 3.571 118.077 114.554 -0.079 0.000 2.923 253 T HA 0.540 4.890 4.350 0.000 0.000 0.311 253 T C 0.405 175.075 174.700 -0.050 0.000 1.183 253 T CA 0.292 62.350 62.100 -0.071 0.000 1.020 253 T CB 1.510 70.325 68.868 -0.087 0.000 1.165 253 T HN 0.918 nan 8.240 nan 0.000 0.482 254 G N 2.277 111.056 108.800 -0.035 0.000 2.148 254 G HA2 -0.203 3.757 3.960 0.000 0.000 0.254 254 G HA3 -0.203 3.757 3.960 0.000 0.000 0.254 254 G C 0.095 174.989 174.900 -0.011 0.000 0.981 254 G CA 0.433 45.520 45.100 -0.022 0.000 0.670 254 G HN 0.967 nan 8.290 nan 0.000 0.528 255 S N -0.367 115.329 115.700 -0.007 0.000 2.525 255 S HA 0.750 5.220 4.470 0.000 0.000 0.290 255 S C 0.110 174.715 174.600 0.008 0.000 1.152 255 S CA -0.471 57.736 58.200 0.011 0.000 1.072 255 S CB 1.745 64.966 63.200 0.035 0.000 1.027 255 S HN 0.368 nan 8.310 nan 0.000 0.500 256 I N 3.094 123.669 120.570 0.008 0.000 2.382 256 I HA 0.378 4.548 4.170 0.000 0.000 0.286 256 I C -0.786 175.339 176.117 0.013 0.000 1.002 256 I CA -0.379 60.921 61.300 0.000 0.000 1.135 256 I CB 1.130 39.118 38.000 -0.019 0.000 1.288 256 I HN 0.463 nan 8.210 nan 0.000 0.448 257 I N 6.751 127.336 120.570 0.025 0.000 2.301 257 I HA 0.193 4.363 4.170 0.000 0.000 0.292 257 I C 0.481 176.602 176.117 0.007 0.000 1.046 257 I CA -0.525 60.794 61.300 0.031 0.000 1.282 257 I CB 0.764 38.804 38.000 0.066 0.000 1.409 257 I HN 0.539 nan 8.210 nan 0.000 0.484 258 K N 6.385 126.785 120.400 -0.001 0.000 2.368 258 K HA 0.289 4.610 4.320 0.000 0.000 0.282 258 K C -0.858 175.734 176.600 -0.012 0.000 1.035 258 K CA -0.168 56.113 56.287 -0.010 0.000 0.973 258 K CB 0.871 33.365 32.500 -0.009 0.000 0.957 258 K HN 0.455 nan 8.250 nan 0.000 0.474 259 V N 5.749 125.653 119.914 -0.018 0.000 2.383 259 V HA 0.099 4.219 4.120 0.000 0.000 0.261 259 V C -0.523 175.558 176.094 -0.022 0.000 0.987 259 V CA -0.543 61.745 62.300 -0.020 0.000 0.853 259 V CB 0.604 32.415 31.823 -0.019 0.000 1.095 259 V HN 1.001 nan 8.190 nan 0.000 0.461 260 D N 1.351 121.741 120.400 -0.017 0.000 2.539 260 D HA 0.154 4.794 4.640 0.000 0.000 0.232 260 D C 1.332 177.630 176.300 -0.003 0.000 1.256 260 D CA 0.390 54.383 54.000 -0.012 0.000 0.810 260 D CB 0.667 41.462 40.800 -0.008 0.000 1.090 260 D HN 0.613 nan 8.370 nan 0.000 0.519 261 G N 0.607 109.404 108.800 -0.006 0.000 2.233 261 G HA2 -0.099 3.861 3.960 0.000 0.000 0.270 261 G HA3 -0.099 3.861 3.960 0.000 0.000 0.270 261 G C 1.275 176.175 174.900 0.000 0.000 1.011 261 G CA 0.816 45.914 45.100 -0.003 0.000 0.762 261 G HN 1.457 nan 8.290 nan 0.000 0.511 262 G N -1.757 107.043 108.800 0.001 0.000 2.179 262 G HA2 -0.168 3.792 3.960 0.000 0.000 0.260 262 G HA3 -0.168 3.792 3.960 0.000 0.000 0.260 262 G C 1.195 176.101 174.900 0.009 0.000 0.977 262 G CA 1.108 46.209 45.100 0.002 0.000 0.641 262 G HN 1.647 nan 8.290 nan 0.000 0.533 263 L N 2.128 123.363 121.223 0.021 0.000 2.043 263 L HA -0.029 4.311 4.340 0.000 0.000 0.212 263 L C 2.878 179.775 176.870 0.044 0.000 1.075 263 L CA 3.459 58.325 54.840 0.043 0.000 0.752 263 L CB -0.606 41.498 42.059 0.074 0.000 0.891 263 L HN 0.820 nan 8.230 nan 0.000 0.432 264 S N -1.456 114.265 115.700 0.037 0.000 2.507 264 S HA -0.085 4.385 4.470 0.000 0.000 0.235 264 S C 1.778 176.398 174.600 0.034 0.000 0.988 264 S CA 1.016 59.240 58.200 0.040 0.000 0.944 264 S CB -0.812 62.405 63.200 0.029 0.000 0.762 264 S HN 0.545 nan 8.310 nan 0.000 0.526 265 L N 1.257 122.492 121.223 0.021 0.000 2.558 265 L HA 0.242 4.582 4.340 0.000 0.000 0.225 265 L C 0.002 176.875 176.870 0.006 0.000 1.128 265 L CA -0.101 54.749 54.840 0.018 0.000 0.868 265 L CB -0.115 41.950 42.059 0.009 0.000 1.006 265 L HN 0.178 nan 8.230 nan 0.000 0.454 266 V N 0.731 120.635 119.914 -0.015 0.000 2.385 266 V HA 0.072 4.192 4.120 0.000 0.000 0.269 266 V C 0.173 176.226 176.094 -0.069 0.000 1.043 266 V CA -0.851 61.393 62.300 -0.092 0.000 0.906 266 V CB 0.197 31.961 31.823 -0.097 0.000 0.995 266 V HN 0.365 nan 8.190 nan 0.000 0.467 267 H N 3.569 122.645 119.070 0.010 0.000 2.745 267 H HA 0.650 5.207 4.556 0.001 0.000 0.373 267 H C 0.530 175.858 175.328 0.000 0.000 1.226 267 H CA 0.060 56.113 56.048 0.009 0.000 1.435 267 H CB 0.303 30.069 29.762 0.007 0.000 1.461 267 H HN 0.746 nan 8.280 nan 0.000 0.616 268 A N 0.000 122.954 122.820 0.224 0.000 2.254 268 A HA 0.000 4.320 4.320 0.000 0.000 0.244 268 A CA 0.000 52.120 52.037 0.138 0.000 0.836 268 A CB 0.000 19.055 19.000 0.091 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486