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 1v7z_1_B DATA FIRST_RESID 3 DATA SEQUENCE KSVFVGELTW KEYEARVAAG DCVLMLPVGA LEQHGHHMCM NVDVLLPTAV DATA SEQUENCE CKRVAERIGA LVMPGLQYGY KSQQKSGGGN HFPGTTSLDG ATLTGTVQDI DATA SEQUENCE IRELARHGAR RLVLMNGHYE NSMFIVEGID LALRELRYAG IQDFKVVVLS DATA SEQUENCE YWDFVKDPAV IQQLYPEGFL GWDIEHGGVF ETSLMLALYP DLVDLDRVVD DATA SEQUENCE HPPATFPPYD VFPVDPARTP APGTLSSAKT ASREKGELIL EVCVQGIADA DATA SEQUENCE IREEFPP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.611 176.600 0.018 0.000 0.988 3 K CA 0.000 56.293 56.287 0.009 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 4 S N 0.937 116.663 115.700 0.043 0.000 2.562 4 S HA 0.101 4.570 4.470 -0.002 0.000 0.281 4 S C 0.999 175.614 174.600 0.024 0.000 1.333 4 S CA -0.096 58.151 58.200 0.079 0.000 1.052 4 S CB 0.773 64.061 63.200 0.146 0.000 0.884 4 S HN 0.477 nan 8.310 nan 0.000 0.506 5 V N 3.007 122.885 119.914 -0.061 0.000 3.649 5 V HA 0.454 4.573 4.120 -0.002 0.000 0.275 5 V C -0.047 175.880 176.094 -0.278 0.000 1.281 5 V CA 0.030 62.212 62.300 -0.197 0.000 1.143 5 V CB -1.069 30.568 31.823 -0.311 0.000 0.892 5 V HN 0.641 nan 8.190 nan 0.000 0.441 6 F N 0.009 119.974 119.950 0.024 0.000 2.411 6 F HA 0.498 5.024 4.527 -0.002 0.000 0.355 6 F C 1.481 177.304 175.800 0.039 0.000 1.117 6 F CA -0.200 57.817 58.000 0.028 0.000 1.139 6 F CB 1.744 40.755 39.000 0.018 0.000 1.120 6 F HN -0.194 nan 8.300 nan 0.000 0.493 7 V N 3.379 123.417 119.914 0.207 0.000 2.380 7 V HA -0.296 3.823 4.120 -0.002 0.000 0.251 7 V C 2.336 178.488 176.094 0.096 0.000 1.063 7 V CA 2.407 64.794 62.300 0.145 0.000 1.055 7 V CB -1.119 30.762 31.823 0.097 0.000 0.657 7 V HN 1.074 nan 8.190 nan 0.000 0.455 8 G N -0.740 108.129 108.800 0.115 0.000 2.448 8 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.219 8 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.219 8 G C 1.328 176.262 174.900 0.057 0.000 1.127 8 G CA 0.648 45.782 45.100 0.058 0.000 0.766 8 G HN 0.616 nan 8.290 nan 0.000 0.552 9 E N -0.507 119.754 120.200 0.102 0.000 2.479 9 E HA 0.239 4.588 4.350 -0.002 0.000 0.193 9 E C 0.309 176.955 176.600 0.077 0.000 1.049 9 E CA -0.362 56.088 56.400 0.083 0.000 0.870 9 E CB 0.294 30.061 29.700 0.113 0.000 0.944 9 E HN 0.338 nan 8.360 nan 0.000 0.492 10 L N 1.171 122.444 121.223 0.083 0.000 2.375 10 L HA 0.263 4.602 4.340 -0.002 0.000 0.268 10 L C 0.931 177.838 176.870 0.060 0.000 1.058 10 L CA -0.811 54.072 54.840 0.073 0.000 0.803 10 L CB 1.168 43.293 42.059 0.110 0.000 1.212 10 L HN 0.002 nan 8.230 nan 0.000 0.451 11 T N -3.067 111.507 114.554 0.034 0.000 2.828 11 T HA 0.032 4.381 4.350 -0.002 0.000 0.290 11 T C 1.208 175.949 174.700 0.067 0.000 1.019 11 T CA -0.625 61.488 62.100 0.023 0.000 1.031 11 T CB 0.830 69.648 68.868 -0.084 0.000 1.001 11 T HN 0.816 nan 8.240 nan 0.000 0.531 12 W N 0.957 122.266 121.300 0.016 0.000 2.425 12 W HA -0.006 4.654 4.660 -0.001 0.000 0.277 12 W C 1.052 177.613 176.519 0.071 0.000 1.231 12 W CA 0.466 57.828 57.345 0.029 0.000 1.248 12 W CB -0.732 28.721 29.460 -0.011 0.000 1.117 12 W HN 0.487 nan 8.180 nan 0.000 0.568 13 K N 1.385 121.367 120.400 -0.697 0.000 2.057 13 K HA -0.111 4.208 4.320 -0.002 0.000 0.206 13 K C 1.834 178.286 176.600 -0.246 0.000 1.050 13 K CA 1.652 57.529 56.287 -0.684 0.000 0.935 13 K CB -0.506 31.524 32.500 -0.783 0.000 0.715 13 K HN 0.345 nan 8.250 nan 0.000 0.439 14 E N -0.116 119.996 120.200 -0.146 0.000 2.051 14 E HA -0.203 4.146 4.350 -0.002 0.000 0.192 14 E C 1.982 178.588 176.600 0.011 0.000 0.991 14 E CA 1.120 57.486 56.400 -0.056 0.000 0.799 14 E CB -0.283 29.402 29.700 -0.025 0.000 0.748 14 E HN 0.272 nan 8.360 nan 0.000 0.449 15 Y N 1.933 122.209 120.300 -0.040 0.000 2.128 15 Y HA -0.275 4.274 4.550 -0.002 0.000 0.284 15 Y C 2.295 178.191 175.900 -0.007 0.000 1.154 15 Y CA 2.108 60.202 58.100 -0.011 0.000 1.149 15 Y CB -0.096 38.369 38.460 0.009 0.000 0.976 15 Y HN 0.003 nan 8.280 nan 0.000 0.505 16 E N -0.023 120.215 120.200 0.062 0.000 2.097 16 E HA -0.273 4.076 4.350 -0.002 0.000 0.196 16 E C 2.240 178.784 176.600 -0.093 0.000 1.000 16 E CA 1.273 57.676 56.400 0.005 0.000 0.804 16 E CB -0.365 29.425 29.700 0.151 0.000 0.740 16 E HN 0.585 nan 8.360 nan 0.000 0.454 17 A N 1.151 123.916 122.820 -0.093 0.000 1.930 17 A HA -0.140 4.179 4.320 -0.002 0.000 0.217 17 A C 2.144 179.660 177.584 -0.114 0.000 1.175 17 A CA 1.056 53.037 52.037 -0.092 0.000 0.627 17 A CB -0.335 18.612 19.000 -0.087 0.000 0.815 17 A HN 0.113 nan 8.150 nan 0.000 0.443 18 R N -0.403 120.008 120.500 -0.149 0.000 2.092 18 R HA -0.050 4.289 4.340 -0.002 0.000 0.231 18 R C 2.053 178.231 176.300 -0.204 0.000 1.119 18 R CA 1.399 57.401 56.100 -0.163 0.000 0.970 18 R CB -1.148 29.055 30.300 -0.161 0.000 0.864 18 R HN 0.435 nan 8.270 nan 0.000 0.440 19 V N 1.153 120.888 119.914 -0.299 0.000 2.548 19 V HA -0.125 3.994 4.120 -0.002 0.000 0.249 19 V C 2.400 178.408 176.094 -0.143 0.000 1.055 19 V CA 1.575 63.718 62.300 -0.260 0.000 1.065 19 V CB -0.719 30.900 31.823 -0.341 0.000 0.681 19 V HN 0.272 nan 8.190 nan 0.000 0.462 20 A N 0.050 122.802 122.820 -0.113 0.000 2.121 20 A HA 0.025 4.344 4.320 -0.002 0.000 0.218 20 A C 2.368 179.915 177.584 -0.062 0.000 1.154 20 A CA 1.497 53.495 52.037 -0.065 0.000 0.679 20 A CB -0.492 18.481 19.000 -0.046 0.000 0.795 20 A HN 0.540 nan 8.150 nan 0.000 0.458 21 A N -1.589 121.184 122.820 -0.077 0.000 1.972 21 A HA 0.284 4.603 4.320 -0.002 0.000 0.219 21 A C 2.133 179.680 177.584 -0.061 0.000 1.169 21 A CA 1.856 53.854 52.037 -0.066 0.000 0.635 21 A CB -0.739 18.217 19.000 -0.073 0.000 0.810 21 A HN 1.788 nan 8.150 nan 0.000 0.446 22 G N -0.769 107.986 108.800 -0.074 0.000 2.238 22 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.217 22 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.217 22 G C 0.244 175.095 174.900 -0.082 0.000 0.996 22 G CA 0.830 45.890 45.100 -0.067 0.000 0.632 22 G HN 0.955 nan 8.290 nan 0.000 0.503 23 D N -0.259 120.086 120.400 -0.092 0.000 2.599 23 D HA 0.323 4.962 4.640 -0.002 0.000 0.249 23 D C 0.675 176.887 176.300 -0.146 0.000 1.313 23 D CA 0.087 54.025 54.000 -0.103 0.000 0.815 23 D CB -0.787 39.978 40.800 -0.060 0.000 1.077 23 D HN 0.433 nan 8.370 nan 0.000 0.492 24 C N 1.186 120.386 119.300 -0.167 0.000 2.648 24 C HA 0.402 4.861 4.460 -0.002 0.000 0.415 24 C C 0.314 175.152 174.990 -0.253 0.000 1.366 24 C CA -0.112 58.797 59.018 -0.182 0.000 1.756 24 C CB -0.465 27.163 27.740 -0.186 0.000 2.549 24 C HN 0.204 nan 8.230 nan 0.000 0.597 25 V N 8.588 128.364 119.914 -0.230 0.000 2.370 25 V HA 0.405 4.524 4.120 -0.002 0.000 0.283 25 V C 0.206 176.200 176.094 -0.167 0.000 1.023 25 V CA -0.233 61.890 62.300 -0.295 0.000 0.857 25 V CB 1.279 32.972 31.823 -0.217 0.000 0.985 25 V HN 0.744 nan 8.190 nan 0.000 0.443 26 L N 5.748 126.880 121.223 -0.151 0.000 2.331 26 L HA 0.684 5.023 4.340 -0.002 0.000 0.275 26 L C -0.302 176.563 176.870 -0.008 0.000 1.022 26 L CA -0.473 54.349 54.840 -0.030 0.000 0.812 26 L CB 1.761 43.849 42.059 0.049 0.000 1.257 26 L HN 0.485 nan 8.230 nan 0.000 0.435 27 M N 4.127 123.739 119.600 0.020 0.000 2.326 27 M HA 0.434 4.913 4.480 -0.002 0.000 0.306 27 M C -1.423 174.911 176.300 0.058 0.000 1.054 27 M CA -0.609 54.709 55.300 0.031 0.000 0.922 27 M CB 2.811 35.409 32.600 -0.004 0.000 1.632 27 M HN 0.276 nan 8.290 nan 0.000 0.436 28 L N 5.743 127.010 121.223 0.073 0.000 2.345 28 L HA 0.644 4.983 4.340 -0.002 0.000 0.274 28 L C -2.674 174.246 176.870 0.083 0.000 0.999 28 L CA -1.567 53.325 54.840 0.087 0.000 0.849 28 L CB 1.402 43.519 42.059 0.098 0.000 1.220 28 L HN 0.290 nan 8.230 nan 0.000 0.422 29 P HA 0.225 nan 4.420 nan 0.000 0.271 29 P C -1.214 176.145 177.300 0.098 0.000 1.216 29 P CA -0.081 63.071 63.100 0.086 0.000 0.771 29 P CB 1.089 32.840 31.700 0.085 0.000 0.864 30 V N 3.363 123.347 119.914 0.117 0.000 2.380 30 V HA 0.627 4.746 4.120 -0.002 0.000 0.286 30 V C 0.748 176.949 176.094 0.178 0.000 1.015 30 V CA -0.198 62.185 62.300 0.138 0.000 0.834 30 V CB 1.157 33.068 31.823 0.145 0.000 1.009 30 V HN 0.771 nan 8.190 nan 0.000 0.428 31 G N 2.906 111.792 108.800 0.144 0.000 3.175 31 G HA2 0.979 4.938 3.960 -0.002 0.000 0.153 31 G HA3 0.979 4.938 3.960 -0.002 0.000 0.153 31 G C -0.524 174.416 174.900 0.068 0.000 1.216 31 G CA -0.172 45.019 45.100 0.153 0.000 0.943 31 G HN 1.271 nan 8.290 nan 0.000 0.611 32 A N -1.871 120.930 122.820 -0.031 0.000 2.583 32 A HA 0.558 4.877 4.320 -0.002 0.000 0.292 32 A C -2.181 175.320 177.584 -0.138 0.000 1.045 32 A CA -0.476 51.451 52.037 -0.183 0.000 0.672 32 A CB 1.294 19.951 19.000 -0.572 0.000 1.283 32 A HN 1.392 nan 8.150 nan 0.000 0.419 33 L N 1.089 122.216 121.223 -0.160 0.000 2.295 33 L HA 0.798 5.137 4.340 -0.002 0.000 0.281 33 L C -0.200 176.667 176.870 -0.006 0.000 1.018 33 L CA 0.321 55.101 54.840 -0.100 0.000 0.841 33 L CB 0.770 42.729 42.059 -0.167 0.000 1.218 33 L HN 0.786 nan 8.230 nan 0.000 0.424 34 E N 2.695 122.938 120.200 0.072 0.000 2.335 34 E HA 0.294 4.643 4.350 -0.002 0.000 0.280 34 E C -1.343 175.318 176.600 0.101 0.000 0.918 34 E CA -0.831 55.615 56.400 0.076 0.000 0.765 34 E CB 1.440 31.199 29.700 0.099 0.000 1.218 34 E HN 0.663 nan 8.360 nan 0.000 0.425 35 Q N 2.230 122.024 119.800 -0.009 0.000 2.304 35 Q HA 0.013 4.352 4.340 -0.002 0.000 0.301 35 Q C -0.978 174.919 176.000 -0.171 0.000 1.063 35 Q CA 1.048 56.810 55.803 -0.069 0.000 0.947 35 Q CB 0.253 28.862 28.738 -0.214 0.000 1.201 35 Q HN 0.535 nan 8.270 nan 0.000 0.389 36 H N 1.913 120.907 119.070 -0.127 0.000 2.716 36 H HA 0.486 5.041 4.556 -0.002 0.000 0.230 36 H C 0.172 175.324 175.328 -0.292 0.000 1.401 36 H CA 0.317 56.203 56.048 -0.270 0.000 1.168 36 H CB 0.681 30.290 29.762 -0.256 0.000 1.935 36 H HN 1.131 nan 8.280 nan 0.000 0.538 37 G N -0.425 108.316 108.800 -0.098 0.000 2.725 37 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.220 37 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.220 37 G C 0.397 175.376 174.900 0.132 0.000 1.357 37 G CA -0.124 44.991 45.100 0.026 0.000 0.866 37 G HN 0.633 nan 8.290 nan 0.000 0.548 38 H N 0.348 119.442 119.070 0.040 0.000 2.535 38 H HA -0.013 4.542 4.556 -0.002 0.000 0.273 38 H C 1.961 177.325 175.328 0.060 0.000 0.983 38 H CA 1.137 57.225 56.048 0.066 0.000 1.238 38 H CB 0.165 29.997 29.762 0.117 0.000 1.412 38 H HN 0.664 nan 8.280 nan 0.000 0.562 39 H N -1.276 117.887 119.070 0.155 0.000 2.652 39 H HA 0.288 4.843 4.556 -0.002 0.000 0.274 39 H C 0.251 175.616 175.328 0.062 0.000 1.021 39 H CA -0.162 55.940 56.048 0.091 0.000 1.187 39 H CB 0.541 30.343 29.762 0.067 0.000 1.505 39 H HN 0.181 nan 8.280 nan 0.000 0.530 40 M N 1.787 121.209 119.600 -0.296 0.000 2.520 40 M HA 0.390 4.869 4.480 -0.002 0.000 0.283 40 M C -0.723 175.504 176.300 -0.121 0.000 1.237 40 M CA -0.722 54.451 55.300 -0.212 0.000 0.885 40 M CB 2.506 34.886 32.600 -0.367 0.000 1.727 40 M HN 0.293 nan 8.290 nan 0.000 0.468 41 C N 1.432 120.682 119.300 -0.083 0.000 2.470 41 C HA 0.472 4.931 4.460 -0.002 0.000 0.350 41 C C 1.211 176.173 174.990 -0.047 0.000 1.341 41 C CA -0.584 58.399 59.018 -0.059 0.000 2.440 41 C CB 0.188 27.889 27.740 -0.064 0.000 2.295 41 C HN 1.034 nan 8.230 nan 0.000 0.645 42 M N 1.482 121.075 119.600 -0.012 0.000 2.502 42 M HA 0.058 4.537 4.480 -0.002 0.000 0.243 42 M C 1.530 177.844 176.300 0.023 0.000 1.130 42 M CA 0.531 55.869 55.300 0.064 0.000 1.055 42 M CB -0.614 32.014 32.600 0.047 0.000 1.457 42 M HN 0.928 nan 8.290 nan 0.000 0.488 43 N N -0.197 118.462 118.700 -0.067 0.000 2.268 43 N HA 0.042 4.781 4.740 -0.002 0.000 0.204 43 N C 0.982 176.425 175.510 -0.111 0.000 1.124 43 N CA -0.229 52.763 53.050 -0.097 0.000 0.838 43 N CB 0.248 38.654 38.487 -0.134 0.000 0.994 43 N HN 0.002 nan 8.380 nan 0.000 0.489 44 V N 1.605 121.412 119.914 -0.179 0.000 2.278 44 V HA -0.288 3.831 4.120 -0.002 0.000 0.251 44 V C 1.543 177.626 176.094 -0.019 0.000 1.062 44 V CA 2.022 64.199 62.300 -0.205 0.000 1.038 44 V CB -0.473 30.999 31.823 -0.586 0.000 0.646 44 V HN 0.381 nan 8.190 nan 0.000 0.447 45 D N -0.657 119.796 120.400 0.089 0.000 2.312 45 D HA -0.063 4.576 4.640 -0.002 0.000 0.211 45 D C 1.908 178.315 176.300 0.178 0.000 0.964 45 D CA 0.756 54.913 54.000 0.262 0.000 0.877 45 D CB 0.036 41.066 40.800 0.384 0.000 0.924 45 D HN 0.382 nan 8.370 nan 0.000 0.515 46 V N 0.302 120.252 119.914 0.061 0.000 2.374 46 V HA -0.070 4.049 4.120 -0.002 0.000 0.241 46 V C 2.563 178.659 176.094 0.002 0.000 1.034 46 V CA 0.571 62.883 62.300 0.020 0.000 1.037 46 V CB -0.330 31.464 31.823 -0.049 0.000 0.682 46 V HN 0.149 nan 8.190 nan 0.000 0.463 47 L N -0.341 120.855 121.223 -0.046 0.000 2.012 47 L HA -0.219 4.120 4.340 -0.002 0.000 0.210 47 L C 2.450 179.348 176.870 0.047 0.000 1.073 47 L CA 1.713 56.515 54.840 -0.064 0.000 0.748 47 L CB -0.551 41.380 42.059 -0.212 0.000 0.891 47 L HN 0.313 nan 8.230 nan 0.000 0.431 48 L N -0.323 120.921 121.223 0.035 0.000 1.988 48 L HA -0.110 4.229 4.340 -0.002 0.000 0.207 48 L C -0.085 176.637 176.870 -0.248 0.000 1.071 48 L CA 1.209 56.018 54.840 -0.053 0.000 0.744 48 L CB -2.009 40.053 42.059 0.005 0.000 0.893 48 L HN 0.227 nan 8.230 nan 0.000 0.433 49 P HA -0.121 nan 4.420 nan 0.000 0.218 49 P C 1.460 178.714 177.300 -0.077 0.000 1.149 49 P CA 1.439 64.407 63.100 -0.220 0.000 0.817 49 P CB -0.128 31.573 31.700 0.002 0.000 0.785 50 T N 0.227 114.784 114.554 0.005 0.000 2.746 50 T HA -0.064 4.285 4.350 -0.002 0.000 0.267 50 T C 2.084 176.846 174.700 0.102 0.000 1.039 50 T CA 1.706 63.859 62.100 0.088 0.000 1.142 50 T CB -0.747 68.189 68.868 0.114 0.000 0.866 50 T HN 0.092 nan 8.240 nan 0.000 0.444 51 A N 0.923 123.788 122.820 0.075 0.000 1.898 51 A HA -0.021 4.298 4.320 -0.002 0.000 0.216 51 A C 2.567 180.137 177.584 -0.022 0.000 1.181 51 A CA 1.216 53.294 52.037 0.069 0.000 0.620 51 A CB -0.913 18.135 19.000 0.080 0.000 0.819 51 A HN 0.356 nan 8.150 nan 0.000 0.442 52 V N -0.970 118.886 119.914 -0.096 0.000 2.358 52 V HA -0.299 3.820 4.120 -0.002 0.000 0.246 52 V C 2.642 178.677 176.094 -0.100 0.000 1.047 52 V CA 1.924 64.150 62.300 -0.124 0.000 1.035 52 V CB -1.147 30.551 31.823 -0.209 0.000 0.658 52 V HN 0.702 nan 8.190 nan 0.000 0.452 53 C N -0.201 119.049 119.300 -0.083 0.000 2.413 53 C HA -0.204 4.255 4.460 -0.002 0.000 0.276 53 C C 2.842 177.756 174.990 -0.127 0.000 1.236 53 C CA 1.685 60.653 59.018 -0.083 0.000 1.735 53 C CB -0.897 26.817 27.740 -0.043 0.000 2.031 53 C HN 0.605 nan 8.230 nan 0.000 0.474 54 K N 0.388 120.719 120.400 -0.114 0.000 2.032 54 K HA -0.185 4.134 4.320 -0.002 0.000 0.209 54 K C 2.229 178.748 176.600 -0.135 0.000 1.048 54 K CA 1.588 57.761 56.287 -0.190 0.000 0.927 54 K CB -0.167 32.328 32.500 -0.009 0.000 0.712 54 K HN 0.440 nan 8.250 nan 0.000 0.441 55 R N -0.090 120.360 120.500 -0.083 0.000 2.090 55 R HA -0.043 4.296 4.340 -0.002 0.000 0.228 55 R C 2.280 178.532 176.300 -0.079 0.000 1.110 55 R CA 1.048 57.105 56.100 -0.071 0.000 0.973 55 R CB -0.135 30.131 30.300 -0.058 0.000 0.869 55 R HN 0.037 nan 8.270 nan 0.000 0.440 56 V N 0.892 120.751 119.914 -0.091 0.000 2.358 56 V HA -0.228 3.891 4.120 -0.002 0.000 0.246 56 V C 2.364 178.406 176.094 -0.087 0.000 1.047 56 V CA 2.001 64.247 62.300 -0.089 0.000 1.035 56 V CB -0.654 31.108 31.823 -0.102 0.000 0.658 56 V HN 0.411 nan 8.190 nan 0.000 0.452 57 A N -0.385 122.368 122.820 -0.112 0.000 1.933 57 A HA -0.248 4.071 4.320 -0.002 0.000 0.218 57 A C 2.155 179.676 177.584 -0.106 0.000 1.175 57 A CA 1.890 53.854 52.037 -0.122 0.000 0.628 57 A CB -0.475 18.412 19.000 -0.189 0.000 0.814 57 A HN 0.625 nan 8.150 nan 0.000 0.444 58 E N -0.599 119.538 120.200 -0.105 0.000 2.077 58 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 58 E C 2.348 178.914 176.600 -0.057 0.000 0.989 58 E CA 1.128 57.482 56.400 -0.077 0.000 0.800 58 E CB -0.152 29.509 29.700 -0.065 0.000 0.746 58 E HN 0.491 nan 8.360 nan 0.000 0.452 59 R N 0.360 120.827 120.500 -0.054 0.000 2.090 59 R HA -0.036 4.303 4.340 -0.002 0.000 0.228 59 R C 2.404 178.682 176.300 -0.036 0.000 1.110 59 R CA 1.232 57.307 56.100 -0.041 0.000 0.973 59 R CB -0.112 30.164 30.300 -0.040 0.000 0.869 59 R HN 0.345 nan 8.270 nan 0.000 0.440 60 I N -3.962 116.583 120.570 -0.041 0.000 4.018 60 I HA 0.388 4.557 4.170 -0.002 0.000 0.337 60 I C 0.565 176.661 176.117 -0.035 0.000 1.327 60 I CA 0.296 61.578 61.300 -0.030 0.000 1.100 60 I CB 0.908 38.895 38.000 -0.021 0.000 1.025 60 I HN 0.119 nan 8.210 nan 0.000 0.396 61 G N 2.033 110.804 108.800 -0.047 0.000 2.225 61 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.264 61 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.264 61 G C 0.199 175.062 174.900 -0.062 0.000 1.060 61 G CA 0.193 45.261 45.100 -0.053 0.000 0.833 61 G HN 0.943 nan 8.290 nan 0.000 0.498 62 A N -0.963 121.815 122.820 -0.071 0.000 2.247 62 A HA 0.965 5.284 4.320 -0.002 0.000 0.313 62 A C 0.221 177.752 177.584 -0.088 0.000 1.109 62 A CA -0.608 51.383 52.037 -0.077 0.000 0.890 62 A CB 1.053 20.012 19.000 -0.069 0.000 1.239 62 A HN 0.878 nan 8.150 nan 0.000 0.506 63 L N -0.270 120.911 121.223 -0.071 0.000 2.341 63 L HA 0.601 4.940 4.340 -0.002 0.000 0.267 63 L C -1.156 175.685 176.870 -0.049 0.000 1.009 63 L CA -0.987 53.819 54.840 -0.056 0.000 0.819 63 L CB 2.170 44.246 42.059 0.028 0.000 1.323 63 L HN 0.391 nan 8.230 nan 0.000 0.425 64 V N 2.686 122.550 119.914 -0.083 0.000 2.409 64 V HA 0.408 4.527 4.120 -0.002 0.000 0.291 64 V C 0.289 176.453 176.094 0.117 0.000 1.020 64 V CA -0.610 61.667 62.300 -0.039 0.000 0.848 64 V CB 1.612 33.302 31.823 -0.222 0.000 0.990 64 V HN 0.628 nan 8.190 nan 0.000 0.430 65 M N 5.017 124.693 119.600 0.125 0.000 2.228 65 M HA 0.378 4.857 4.480 -0.002 0.000 0.326 65 M C -2.324 174.070 176.300 0.157 0.000 1.122 65 M CA -2.199 53.183 55.300 0.137 0.000 1.161 65 M CB 0.123 32.792 32.600 0.115 0.000 1.437 65 M HN 0.274 nan 8.290 nan 0.000 0.465 66 P HA 0.051 nan 4.420 nan 0.000 0.262 66 P C 0.036 177.386 177.300 0.084 0.000 1.182 66 P CA 0.167 63.320 63.100 0.089 0.000 0.761 66 P CB 0.162 31.893 31.700 0.052 0.000 0.795 67 G N 3.303 112.147 108.800 0.073 0.000 2.503 67 G HA2 0.316 4.275 3.960 -0.002 0.000 0.257 67 G HA3 0.316 4.275 3.960 -0.002 0.000 0.257 67 G C -0.384 174.550 174.900 0.058 0.000 1.214 67 G CA -0.701 44.440 45.100 0.069 0.000 0.839 67 G HN 0.438 nan 8.290 nan 0.000 0.559 68 L N 2.056 123.323 121.223 0.072 0.000 2.369 68 L HA 0.102 4.441 4.340 -0.002 0.000 0.279 68 L C 1.262 178.157 176.870 0.042 0.000 1.108 68 L CA -0.462 54.427 54.840 0.081 0.000 0.852 68 L CB 1.130 43.253 42.059 0.106 0.000 1.169 68 L HN 0.566 nan 8.230 nan 0.000 0.452 69 Q N 2.660 122.463 119.800 0.006 0.000 2.354 69 Q HA 0.061 4.400 4.340 -0.002 0.000 0.203 69 Q C -0.533 175.235 176.000 -0.386 0.000 0.933 69 Q CA 0.939 56.618 55.803 -0.206 0.000 0.901 69 Q CB 0.222 28.766 28.738 -0.323 0.000 1.007 69 Q HN 0.524 nan 8.270 nan 0.000 0.495 70 Y N -0.479 119.825 120.300 0.005 0.000 2.376 70 Y HA 0.620 5.169 4.550 -0.002 0.000 0.340 70 Y C 0.678 176.576 175.900 -0.003 0.000 0.965 70 Y CA -0.815 57.276 58.100 -0.015 0.000 1.078 70 Y CB 2.016 40.468 38.460 -0.013 0.000 1.193 70 Y HN -0.098 nan 8.280 nan 0.000 0.452 71 G N 0.730 109.578 108.800 0.081 0.000 3.108 71 G HA2 0.308 4.267 3.960 -0.002 0.000 0.268 71 G HA3 0.308 4.267 3.960 -0.002 0.000 0.268 71 G C -1.902 173.075 174.900 0.128 0.000 1.361 71 G CA -0.741 44.419 45.100 0.099 0.000 1.047 71 G HN 0.480 nan 8.290 nan 0.000 0.540 72 Y N 0.687 121.073 120.300 0.144 0.000 2.357 72 Y HA 0.343 4.892 4.550 -0.002 0.000 0.340 72 Y C 1.126 177.144 175.900 0.198 0.000 1.260 72 Y CA -0.101 58.046 58.100 0.078 0.000 1.425 72 Y CB 0.581 39.062 38.460 0.036 0.000 1.326 72 Y HN 0.361 nan 8.280 nan 0.000 0.580 73 K N 2.664 122.467 120.400 -0.995 0.000 2.504 73 K HA -0.028 4.291 4.320 -0.002 0.000 0.278 73 K C 0.186 176.707 176.600 -0.131 0.000 1.025 73 K CA 0.405 56.337 56.287 -0.592 0.000 1.093 73 K CB 0.128 32.139 32.500 -0.815 0.000 0.873 73 K HN 0.588 nan 8.250 nan 0.000 0.483 74 S N 3.272 119.000 115.700 0.048 0.000 2.537 74 S HA -0.030 4.439 4.470 -0.002 0.000 0.286 74 S C -0.290 174.359 174.600 0.081 0.000 1.299 74 S CA -0.467 57.798 58.200 0.110 0.000 1.067 74 S CB 0.373 63.613 63.200 0.067 0.000 0.864 74 S HN 0.304 nan 8.310 nan 0.000 0.494 75 Q N 2.951 122.785 119.800 0.056 0.000 2.266 75 Q HA 0.229 4.568 4.340 -0.002 0.000 0.261 75 Q C 0.932 176.886 176.000 -0.076 0.000 0.985 75 Q CA -0.489 55.348 55.803 0.057 0.000 0.873 75 Q CB 1.426 30.226 28.738 0.102 0.000 1.306 75 Q HN 0.930 nan 8.270 nan 0.000 0.447 76 Q N 2.308 122.042 119.800 -0.110 0.000 2.077 76 Q HA -0.207 4.132 4.340 -0.002 0.000 0.206 76 Q C 0.830 176.577 176.000 -0.421 0.000 0.989 76 Q CA 2.027 57.714 55.803 -0.193 0.000 0.853 76 Q CB 0.246 28.824 28.738 -0.267 0.000 0.907 76 Q HN 0.447 nan 8.270 nan 0.000 0.418 77 K N -0.593 119.419 120.400 -0.647 0.000 2.439 77 K HA -0.031 4.288 4.320 -0.002 0.000 0.197 77 K C 1.746 178.077 176.600 -0.448 0.000 1.041 77 K CA 1.147 56.920 56.287 -0.857 0.000 0.970 77 K CB 0.296 32.351 32.500 -0.742 0.000 0.773 77 K HN 0.309 nan 8.250 nan 0.000 0.479 78 S N -2.107 113.353 115.700 -0.399 0.000 2.593 78 S HA 0.124 4.593 4.470 -0.002 0.000 0.235 78 S C 1.403 175.740 174.600 -0.438 0.000 1.059 78 S CA 0.006 57.913 58.200 -0.489 0.000 0.953 78 S CB 1.130 63.892 63.200 -0.730 0.000 0.897 78 S HN 0.213 nan 8.310 nan 0.000 0.507 79 G N -0.343 108.183 108.800 -0.456 0.000 3.815 79 G HA2 0.517 4.476 3.960 -0.002 0.000 0.265 79 G HA3 0.517 4.476 3.960 -0.002 0.000 0.265 79 G C 0.909 175.406 174.900 -0.672 0.000 1.026 79 G CA 0.003 44.576 45.100 -0.878 0.000 0.868 79 G HN 1.238 nan 8.290 nan 0.000 0.476 80 G N -0.610 108.034 108.800 -0.261 0.000 2.336 80 G HA2 0.320 4.279 3.960 -0.002 0.000 0.233 80 G HA3 0.320 4.279 3.960 -0.002 0.000 0.233 80 G C 0.998 176.066 174.900 0.278 0.000 1.053 80 G CA 0.875 45.975 45.100 0.001 0.000 0.625 80 G HN 2.321 nan 8.290 nan 0.000 0.511 81 G N -0.966 107.944 108.800 0.182 0.000 2.465 81 G HA2 0.207 4.166 3.960 -0.002 0.000 0.681 81 G HA3 0.207 4.166 3.960 -0.002 0.000 0.681 81 G C -0.114 175.005 174.900 0.365 0.000 1.340 81 G CA 0.555 45.862 45.100 0.345 0.000 0.884 81 G HN 0.816 nan 8.290 nan 0.000 0.650 82 N N 0.083 118.961 118.700 0.297 0.000 2.449 82 N HA -0.083 4.656 4.740 -0.002 0.000 0.191 82 N C 1.643 177.274 175.510 0.202 0.000 1.161 82 N CA 0.749 53.912 53.050 0.188 0.000 0.863 82 N CB -0.070 38.472 38.487 0.091 0.000 0.980 82 N HN 0.732 nan 8.380 nan 0.000 0.458 83 H N -1.429 117.703 119.070 0.103 0.000 2.548 83 H HA 0.054 4.609 4.556 -0.002 0.000 0.268 83 H C 0.076 175.391 175.328 -0.021 0.000 0.975 83 H CA -0.304 55.750 56.048 0.010 0.000 1.195 83 H CB -0.746 28.976 29.762 -0.067 0.000 1.397 83 H HN -0.026 nan 8.280 nan 0.000 0.572 84 F N 3.259 122.934 119.950 -0.458 0.000 2.506 84 F HA 0.243 4.769 4.527 -0.002 0.000 0.351 84 F C -1.504 174.227 175.800 -0.116 0.000 1.136 84 F CA -1.896 55.920 58.000 -0.307 0.000 1.298 84 F CB 0.231 39.078 39.000 -0.254 0.000 1.145 84 F HN 0.061 nan 8.300 nan 0.000 0.593 85 P HA 0.219 nan 4.420 nan 0.000 0.269 85 P C 0.688 178.046 177.300 0.096 0.000 1.215 85 P CA 0.691 63.838 63.100 0.078 0.000 0.780 85 P CB 0.753 32.487 31.700 0.058 0.000 0.898 86 G N 0.930 109.769 108.800 0.066 0.000 2.900 86 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.223 86 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.223 86 G C 0.317 175.255 174.900 0.063 0.000 1.293 86 G CA 0.328 45.463 45.100 0.059 0.000 0.792 86 G HN 0.689 nan 8.290 nan 0.000 0.527 87 T N 2.738 117.332 114.554 0.067 0.000 2.822 87 T HA 0.430 4.778 4.350 -0.002 0.000 0.288 87 T C 0.098 174.837 174.700 0.065 0.000 0.991 87 T CA 1.463 63.598 62.100 0.058 0.000 1.176 87 T CB 0.559 69.462 68.868 0.059 0.000 0.951 87 T HN 0.499 nan 8.240 nan 0.000 0.526 88 T N 4.178 118.783 114.554 0.085 0.000 2.934 88 T HA 0.404 4.753 4.350 -0.002 0.000 0.328 88 T C -0.245 174.539 174.700 0.139 0.000 1.068 88 T CA -0.643 61.532 62.100 0.125 0.000 1.018 88 T CB 0.851 69.860 68.868 0.235 0.000 1.009 88 T HN 0.453 nan 8.240 nan 0.000 0.471 89 S N 3.098 118.820 115.700 0.037 0.000 2.501 89 S HA 0.638 5.107 4.470 -0.002 0.000 0.301 89 S C 0.044 174.617 174.600 -0.047 0.000 1.096 89 S CA -0.883 57.308 58.200 -0.015 0.000 1.063 89 S CB 1.019 64.155 63.200 -0.106 0.000 1.042 89 S HN 0.494 nan 8.310 nan 0.000 0.494 90 L N 1.861 123.068 121.223 -0.028 0.000 2.399 90 L HA 0.404 4.742 4.340 -0.002 0.000 0.266 90 L C 0.093 176.930 176.870 -0.055 0.000 1.114 90 L CA -0.969 53.850 54.840 -0.035 0.000 0.804 90 L CB 0.438 42.505 42.059 0.014 0.000 1.146 90 L HN 0.495 nan 8.230 nan 0.000 0.451 91 D N 1.046 121.422 120.400 -0.039 0.000 2.368 91 D HA 0.061 4.700 4.640 -0.002 0.000 0.240 91 D C 1.027 177.306 176.300 -0.035 0.000 1.169 91 D CA 0.424 54.419 54.000 -0.009 0.000 0.906 91 D CB 1.338 42.131 40.800 -0.011 0.000 1.187 91 D HN 0.694 nan 8.370 nan 0.000 0.435 92 G N 0.866 109.591 108.800 -0.126 0.000 2.440 92 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.218 92 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.218 92 G C 1.425 176.253 174.900 -0.121 0.000 1.154 92 G CA 1.137 45.895 45.100 -0.570 0.000 0.767 92 G HN 0.538 nan 8.290 nan 0.000 0.552 93 A N 0.241 123.055 122.820 -0.010 0.000 1.933 93 A HA -0.021 4.298 4.320 -0.002 0.000 0.218 93 A C 2.536 180.134 177.584 0.024 0.000 1.175 93 A CA 2.472 54.530 52.037 0.035 0.000 0.628 93 A CB -0.847 18.172 19.000 0.031 0.000 0.814 93 A HN 0.323 nan 8.150 nan 0.000 0.444 94 T N -0.042 114.515 114.554 0.004 0.000 2.737 94 T HA -0.106 4.243 4.350 -0.002 0.000 0.265 94 T C 1.837 176.553 174.700 0.027 0.000 1.038 94 T CA 1.423 63.528 62.100 0.007 0.000 1.144 94 T CB -0.350 68.513 68.868 -0.009 0.000 0.866 94 T HN 0.309 nan 8.240 nan 0.000 0.434 95 L N 1.231 122.472 121.223 0.030 0.000 2.027 95 L HA -0.045 4.294 4.340 -0.002 0.000 0.206 95 L C 2.517 179.446 176.870 0.098 0.000 1.074 95 L CA 1.888 56.772 54.840 0.074 0.000 0.745 95 L CB -1.395 40.717 42.059 0.087 0.000 0.898 95 L HN 0.164 nan 8.230 nan 0.000 0.433 96 T N -0.375 114.248 114.554 0.115 0.000 2.665 96 T HA -0.170 4.179 4.350 -0.002 0.000 0.268 96 T C 1.651 176.391 174.700 0.066 0.000 1.035 96 T CA 1.497 63.668 62.100 0.118 0.000 1.151 96 T CB -0.924 68.029 68.868 0.141 0.000 0.862 96 T HN 0.620 nan 8.240 nan 0.000 0.438 97 G N 0.537 109.367 108.800 0.050 0.000 2.422 97 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.218 97 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.218 97 G C 1.713 176.628 174.900 0.025 0.000 1.140 97 G CA 1.349 46.467 45.100 0.029 0.000 0.775 97 G HN 0.449 nan 8.290 nan 0.000 0.545 98 T N 0.855 115.432 114.554 0.038 0.000 2.737 98 T HA -0.101 4.248 4.350 -0.002 0.000 0.265 98 T C 2.570 177.294 174.700 0.039 0.000 1.038 98 T CA 1.223 63.346 62.100 0.040 0.000 1.144 98 T CB -0.273 68.629 68.868 0.056 0.000 0.866 98 T HN 0.055 nan 8.240 nan 0.000 0.434 99 V N 1.617 121.561 119.914 0.051 0.000 2.343 99 V HA -0.231 3.888 4.120 -0.002 0.000 0.247 99 V C 2.661 178.761 176.094 0.010 0.000 1.051 99 V CA 1.915 64.242 62.300 0.045 0.000 1.036 99 V CB -0.714 31.147 31.823 0.063 0.000 0.654 99 V HN 0.506 nan 8.190 nan 0.000 0.451 100 Q N -0.250 119.550 119.800 0.000 0.000 2.061 100 Q HA -0.273 4.066 4.340 -0.002 0.000 0.204 100 Q C 1.942 177.913 176.000 -0.049 0.000 0.984 100 Q CA 2.218 58.001 55.803 -0.033 0.000 0.846 100 Q CB -0.134 28.591 28.738 -0.021 0.000 0.902 100 Q HN 0.639 nan 8.270 nan 0.000 0.421 101 D N 0.274 120.659 120.400 -0.026 0.000 2.117 101 D HA -0.118 4.521 4.640 -0.002 0.000 0.198 101 D C 1.904 178.179 176.300 -0.041 0.000 0.982 101 D CA 1.015 54.997 54.000 -0.031 0.000 0.828 101 D CB -0.163 40.630 40.800 -0.011 0.000 0.967 101 D HN 0.356 nan 8.370 nan 0.000 0.464 102 I N 0.580 121.138 120.570 -0.020 0.000 2.226 102 I HA -0.213 3.956 4.170 -0.002 0.000 0.245 102 I C 2.334 178.426 176.117 -0.043 0.000 1.100 102 I CA 0.715 62.010 61.300 -0.009 0.000 1.374 102 I CB -0.103 37.916 38.000 0.032 0.000 1.057 102 I HN -0.050 nan 8.210 nan 0.000 0.413 103 I N 0.341 120.864 120.570 -0.079 0.000 2.226 103 I HA -0.316 3.853 4.170 -0.002 0.000 0.245 103 I C 2.791 178.732 176.117 -0.292 0.000 1.100 103 I CA 1.263 62.441 61.300 -0.204 0.000 1.374 103 I CB -0.458 37.368 38.000 -0.291 0.000 1.057 103 I HN 0.213 nan 8.210 nan 0.000 0.413 104 R N 1.059 121.431 120.500 -0.214 0.000 2.096 104 R HA -0.219 4.120 4.340 -0.002 0.000 0.240 104 R C 2.145 178.340 176.300 -0.175 0.000 1.139 104 R CA 1.759 57.747 56.100 -0.186 0.000 0.952 104 R CB -0.135 30.095 30.300 -0.118 0.000 0.854 104 R HN 0.335 nan 8.270 nan 0.000 0.436 105 E N 0.633 120.729 120.200 -0.173 0.000 2.072 105 E HA -0.153 4.196 4.350 -0.002 0.000 0.190 105 E C 2.192 178.461 176.600 -0.552 0.000 0.982 105 E CA 0.975 57.212 56.400 -0.271 0.000 0.803 105 E CB -0.146 29.450 29.700 -0.174 0.000 0.755 105 E HN 0.435 nan 8.360 nan 0.000 0.453 106 L N 0.595 121.641 121.223 -0.296 0.000 2.083 106 L HA -0.168 4.171 4.340 -0.002 0.000 0.209 106 L C 2.585 179.489 176.870 0.057 0.000 1.083 106 L CA 1.128 55.909 54.840 -0.097 0.000 0.752 106 L CB -0.562 41.631 42.059 0.223 0.000 0.899 106 L HN 0.067 nan 8.230 nan 0.000 0.433 107 A N 0.101 122.953 122.820 0.053 0.000 1.933 107 A HA -0.245 4.074 4.320 -0.002 0.000 0.218 107 A C 2.436 180.052 177.584 0.053 0.000 1.175 107 A CA 1.708 53.826 52.037 0.134 0.000 0.628 107 A CB -0.584 18.375 19.000 -0.070 0.000 0.814 107 A HN 0.360 nan 8.150 nan 0.000 0.444 108 R N -0.721 119.745 120.500 -0.057 0.000 2.105 108 R HA -0.202 4.137 4.340 -0.002 0.000 0.239 108 R C 1.856 178.215 176.300 0.098 0.000 1.135 108 R CA 1.958 58.051 56.100 -0.013 0.000 0.967 108 R CB -0.514 29.754 30.300 -0.054 0.000 0.861 108 R HN 0.796 nan 8.270 nan 0.000 0.442 109 H N -1.831 117.320 119.070 0.134 0.000 2.489 109 H HA 0.029 4.584 4.556 -0.002 0.000 0.293 109 H C 1.205 176.601 175.328 0.113 0.000 1.066 109 H CA 0.365 56.513 56.048 0.167 0.000 1.305 109 H CB 0.263 30.205 29.762 0.301 0.000 1.386 109 H HN 0.628 nan 8.280 nan 0.000 0.551 110 G N -0.038 108.881 108.800 0.198 0.000 2.179 110 G HA2 -0.232 3.726 3.960 -0.002 0.000 0.220 110 G HA3 -0.232 3.726 3.960 -0.002 0.000 0.220 110 G C 0.395 175.341 174.900 0.078 0.000 0.990 110 G CA -0.093 45.077 45.100 0.117 0.000 0.646 110 G HN 0.640 nan 8.290 nan 0.000 0.517 111 A N -0.112 122.781 122.820 0.121 0.000 2.445 111 A HA 0.729 5.048 4.320 -0.002 0.000 0.242 111 A C 1.246 178.766 177.584 -0.106 0.000 1.075 111 A CA 0.508 52.552 52.037 0.012 0.000 0.777 111 A CB 0.324 19.386 19.000 0.103 0.000 1.013 111 A HN 0.327 nan 8.150 nan 0.000 0.493 112 R N 0.328 120.577 120.500 -0.418 0.000 2.519 112 R HA 0.147 4.486 4.340 -0.002 0.000 0.375 112 R C -0.619 175.099 176.300 -0.970 0.000 0.926 112 R CA 0.182 55.853 56.100 -0.715 0.000 1.166 112 R CB 0.522 30.656 30.300 -0.277 0.000 1.626 112 R HN 0.791 nan 8.270 nan 0.000 0.529 113 R N 0.783 120.738 120.500 -0.908 0.000 2.502 113 R HA 0.442 4.781 4.340 -0.002 0.000 0.298 113 R C -1.424 174.440 176.300 -0.727 0.000 1.018 113 R CA -0.736 54.749 56.100 -1.024 0.000 0.899 113 R CB 2.088 31.564 30.300 -1.373 0.000 1.181 113 R HN -0.174 nan 8.270 nan 0.000 0.444 114 L N 2.978 123.972 121.223 -0.382 0.000 2.410 114 L HA 0.529 4.868 4.340 -0.002 0.000 0.270 114 L C -1.357 175.607 176.870 0.157 0.000 0.983 114 L CA -0.746 54.071 54.840 -0.037 0.000 0.822 114 L CB 2.396 44.562 42.059 0.179 0.000 1.285 114 L HN 0.343 nan 8.230 nan 0.000 0.409 115 V N 6.175 126.173 119.914 0.139 0.000 2.370 115 V HA 0.442 4.561 4.120 -0.002 0.000 0.283 115 V C -0.119 176.040 176.094 0.108 0.000 1.023 115 V CA -0.486 61.910 62.300 0.160 0.000 0.857 115 V CB 1.443 33.348 31.823 0.137 0.000 0.985 115 V HN 0.592 nan 8.190 nan 0.000 0.443 116 L N 5.621 126.906 121.223 0.103 0.000 2.257 116 L HA 0.536 4.875 4.340 -0.002 0.000 0.290 116 L C -0.004 176.901 176.870 0.058 0.000 1.044 116 L CA 0.084 54.974 54.840 0.084 0.000 0.810 116 L CB 1.177 43.288 42.059 0.087 0.000 1.193 116 L HN 0.637 nan 8.230 nan 0.000 0.425 117 M N 5.411 125.043 119.600 0.054 0.000 2.055 117 M HA 0.246 4.725 4.480 -0.002 0.000 0.346 117 M C -0.373 175.967 176.300 0.067 0.000 1.074 117 M CA -0.167 55.156 55.300 0.039 0.000 1.009 117 M CB 0.445 33.059 32.600 0.023 0.000 1.423 117 M HN 0.576 nan 8.290 nan 0.000 0.410 118 N N 2.542 121.262 118.700 0.032 0.000 2.520 118 N HA 0.222 4.961 4.740 -0.002 0.000 0.273 118 N C 0.467 176.054 175.510 0.128 0.000 1.155 118 N CA 0.200 53.291 53.050 0.067 0.000 0.967 118 N CB 1.120 39.602 38.487 -0.008 0.000 1.092 118 N HN 0.920 nan 8.380 nan 0.000 0.457 119 G N 1.258 110.257 108.800 0.332 0.000 3.228 119 G HA2 -0.019 3.940 3.960 -0.002 0.000 0.245 119 G HA3 -0.019 3.940 3.960 -0.002 0.000 0.245 119 G C -0.333 175.047 174.900 0.799 0.000 1.051 119 G CA 0.024 45.499 45.100 0.626 0.000 0.809 119 G HN 0.755 nan 8.290 nan 0.000 0.531 120 H N -1.185 118.213 119.070 0.546 0.000 2.823 120 H HA 0.363 4.918 4.556 -0.002 0.000 0.332 120 H C 0.521 176.180 175.328 0.553 0.000 0.980 120 H CA -0.997 55.365 56.048 0.523 0.000 1.286 120 H CB 0.941 30.922 29.762 0.365 0.000 1.541 120 H HN -0.010 nan 8.280 nan 0.000 0.521 121 Y N 3.551 123.937 120.300 0.142 0.000 2.139 121 Y HA -0.301 4.248 4.550 -0.002 0.000 0.282 121 Y C 1.509 177.442 175.900 0.054 0.000 1.179 121 Y CA 2.394 60.597 58.100 0.171 0.000 1.161 121 Y CB 0.339 38.786 38.460 -0.021 0.000 0.970 121 Y HN 0.734 nan 8.280 nan 0.000 0.511 122 E N -0.266 119.953 120.200 0.032 0.000 2.418 122 E HA -0.124 4.225 4.350 -0.002 0.000 0.197 122 E C 1.590 178.444 176.600 0.424 0.000 1.026 122 E CA 0.689 57.247 56.400 0.263 0.000 0.862 122 E CB -0.171 29.706 29.700 0.295 0.000 0.799 122 E HN 0.451 nan 8.360 nan 0.000 0.518 123 N N -0.277 118.668 118.700 0.409 0.000 2.331 123 N HA -0.053 4.686 4.740 -0.002 0.000 0.180 123 N C 1.416 177.095 175.510 0.282 0.000 1.019 123 N CA 0.637 53.953 53.050 0.443 0.000 0.881 123 N CB -0.081 38.640 38.487 0.391 0.000 0.972 123 N HN 0.014 nan 8.380 nan 0.000 0.435 124 S N 0.950 116.725 115.700 0.126 0.000 2.359 124 S HA -0.103 4.366 4.470 -0.002 0.000 0.223 124 S C 1.837 176.395 174.600 -0.070 0.000 1.039 124 S CA 1.081 59.282 58.200 0.001 0.000 1.042 124 S CB -0.097 63.051 63.200 -0.087 0.000 0.915 124 S HN 0.280 nan 8.310 nan 0.000 0.439 125 M N 0.038 119.512 119.600 -0.210 0.000 2.319 125 M HA 0.100 4.579 4.480 -0.002 0.000 0.265 125 M C 1.579 177.586 176.300 -0.489 0.000 1.068 125 M CA 1.077 56.136 55.300 -0.403 0.000 1.118 125 M CB -1.404 30.848 32.600 -0.579 0.000 1.395 125 M HN 0.301 nan 8.290 nan 0.000 0.435 126 F N -0.023 119.884 119.950 -0.073 0.000 2.293 126 F HA 0.002 4.528 4.527 -0.002 0.000 0.297 126 F C 2.251 178.046 175.800 -0.009 0.000 1.089 126 F CA 0.546 58.512 58.000 -0.057 0.000 1.377 126 F CB -0.672 38.285 39.000 -0.073 0.000 1.051 126 F HN 0.006 nan 8.300 nan 0.000 0.511 127 I N -0.556 120.099 120.570 0.141 0.000 2.179 127 I HA -0.254 3.915 4.170 -0.002 0.000 0.242 127 I C 2.319 178.456 176.117 0.033 0.000 1.088 127 I CA 0.903 62.258 61.300 0.091 0.000 1.357 127 I CB -0.597 37.454 38.000 0.084 0.000 1.051 127 I HN -0.075 nan 8.210 nan 0.000 0.409 128 V N 0.879 120.783 119.914 -0.017 0.000 2.287 128 V HA -0.315 3.804 4.120 -0.002 0.000 0.248 128 V C 2.551 178.623 176.094 -0.037 0.000 1.053 128 V CA 2.329 64.606 62.300 -0.039 0.000 1.027 128 V CB -0.606 31.169 31.823 -0.080 0.000 0.646 128 V HN 0.446 nan 8.190 nan 0.000 0.447 129 E N 0.663 120.835 120.200 -0.047 0.000 2.106 129 E HA -0.107 4.242 4.350 -0.002 0.000 0.192 129 E C 2.191 178.790 176.600 -0.000 0.000 0.984 129 E CA 1.520 57.903 56.400 -0.028 0.000 0.806 129 E CB -0.757 28.928 29.700 -0.024 0.000 0.750 129 E HN 0.481 nan 8.360 nan 0.000 0.458 130 G N 0.631 109.446 108.800 0.025 0.000 2.418 130 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.217 130 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.217 130 G C 1.679 176.573 174.900 -0.010 0.000 1.158 130 G CA 0.974 46.086 45.100 0.020 0.000 0.771 130 G HN 0.322 nan 8.290 nan 0.000 0.545 131 I N 0.698 121.265 120.570 -0.004 0.000 2.179 131 I HA -0.157 4.012 4.170 -0.002 0.000 0.242 131 I C 2.435 178.528 176.117 -0.040 0.000 1.088 131 I CA 1.632 62.923 61.300 -0.014 0.000 1.357 131 I CB -0.222 37.787 38.000 0.016 0.000 1.051 131 I HN 0.140 nan 8.210 nan 0.000 0.409 132 D N 0.843 121.222 120.400 -0.035 0.000 2.117 132 D HA -0.164 4.475 4.640 -0.002 0.000 0.197 132 D C 2.247 178.505 176.300 -0.071 0.000 0.987 132 D CA 1.294 55.265 54.000 -0.048 0.000 0.829 132 D CB -0.018 40.758 40.800 -0.040 0.000 0.961 132 D HN 0.215 nan 8.370 nan 0.000 0.460 133 L N -0.120 121.066 121.223 -0.061 0.000 2.093 133 L HA -0.067 4.272 4.340 -0.002 0.000 0.208 133 L C 2.545 179.347 176.870 -0.113 0.000 1.085 133 L CA 1.001 55.798 54.840 -0.072 0.000 0.755 133 L CB -0.501 41.536 42.059 -0.036 0.000 0.904 133 L HN 0.082 nan 8.230 nan 0.000 0.435 134 A N 0.213 122.963 122.820 -0.118 0.000 1.898 134 A HA -0.116 4.203 4.320 -0.002 0.000 0.216 134 A C 2.240 179.696 177.584 -0.213 0.000 1.181 134 A CA 1.173 53.107 52.037 -0.171 0.000 0.620 134 A CB -0.581 18.301 19.000 -0.196 0.000 0.819 134 A HN 0.337 nan 8.150 nan 0.000 0.442 135 L N -0.943 120.174 121.223 -0.177 0.000 2.093 135 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 135 L C 2.759 179.508 176.870 -0.201 0.000 1.085 135 L CA 1.546 56.292 54.840 -0.156 0.000 0.755 135 L CB -0.486 41.526 42.059 -0.079 0.000 0.904 135 L HN 0.497 nan 8.230 nan 0.000 0.435 136 R N 0.798 121.154 120.500 -0.240 0.000 2.083 136 R HA -0.212 4.127 4.340 -0.002 0.000 0.237 136 R C 2.042 177.894 176.300 -0.747 0.000 1.137 136 R CA 1.905 57.770 56.100 -0.391 0.000 0.951 136 R CB -0.114 30.005 30.300 -0.303 0.000 0.851 136 R HN 0.414 nan 8.270 nan 0.000 0.434 137 E N 0.374 120.240 120.200 -0.557 0.000 2.106 137 E HA -0.165 4.184 4.350 -0.002 0.000 0.192 137 E C 2.132 178.557 176.600 -0.292 0.000 0.984 137 E CA 1.222 57.326 56.400 -0.492 0.000 0.806 137 E CB -0.063 29.536 29.700 -0.169 0.000 0.750 137 E HN 0.371 nan 8.360 nan 0.000 0.458 138 L N 0.471 121.557 121.223 -0.229 0.000 2.083 138 L HA -0.165 4.173 4.340 -0.002 0.000 0.209 138 L C 2.624 179.444 176.870 -0.085 0.000 1.083 138 L CA 0.897 55.662 54.840 -0.124 0.000 0.752 138 L CB -0.224 41.762 42.059 -0.122 0.000 0.899 138 L HN 0.020 nan 8.230 nan 0.000 0.433 139 R N -0.622 119.790 120.500 -0.148 0.000 2.120 139 R HA -0.200 4.139 4.340 -0.002 0.000 0.234 139 R C 2.130 178.452 176.300 0.037 0.000 1.123 139 R CA 1.440 57.497 56.100 -0.071 0.000 0.975 139 R CB -0.398 29.840 30.300 -0.104 0.000 0.866 139 R HN 0.226 nan 8.270 nan 0.000 0.446 140 Y N -0.606 119.691 120.300 -0.006 0.000 2.333 140 Y HA 0.006 4.555 4.550 -0.000 0.000 0.290 140 Y C 1.962 177.861 175.900 -0.002 0.000 1.144 140 Y CA 0.720 58.817 58.100 -0.005 0.000 1.228 140 Y CB -0.698 37.756 38.460 -0.009 0.000 0.985 140 Y HN 0.189 nan 8.280 nan 0.000 0.542 141 A N -1.007 121.899 122.820 0.144 0.000 2.345 141 A HA 0.498 4.817 4.320 -0.002 0.000 0.225 141 A C 2.002 179.622 177.584 0.060 0.000 1.243 141 A CA 0.625 52.714 52.037 0.085 0.000 0.875 141 A CB -0.852 18.185 19.000 0.061 0.000 0.929 141 A HN 0.540 nan 8.150 nan 0.000 0.502 142 G N -0.599 108.237 108.800 0.061 0.000 2.179 142 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.260 142 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.260 142 G C 0.115 175.038 174.900 0.039 0.000 0.977 142 G CA 0.335 45.463 45.100 0.047 0.000 0.641 142 G HN 0.489 nan 8.290 nan 0.000 0.533 143 I N 0.774 121.365 120.570 0.036 0.000 2.352 143 I HA 0.299 4.468 4.170 -0.002 0.000 0.290 143 I C 1.149 177.293 176.117 0.045 0.000 1.036 143 I CA 0.064 61.391 61.300 0.045 0.000 1.336 143 I CB 1.313 39.343 38.000 0.050 0.000 1.407 143 I HN 0.149 nan 8.210 nan 0.000 0.497 144 Q N 3.726 123.559 119.800 0.056 0.000 2.118 144 Q HA 0.032 4.371 4.340 -0.002 0.000 0.219 144 Q C 0.055 176.102 176.000 0.078 0.000 0.794 144 Q CA -0.051 55.787 55.803 0.058 0.000 1.035 144 Q CB 0.742 29.503 28.738 0.039 0.000 1.177 144 Q HN 0.745 nan 8.270 nan 0.000 0.478 145 D N -0.520 119.935 120.400 0.092 0.000 2.395 145 D HA -0.019 4.620 4.640 -0.002 0.000 0.213 145 D C -0.092 176.267 176.300 0.098 0.000 1.110 145 D CA -0.398 53.650 54.000 0.080 0.000 0.835 145 D CB -0.127 40.702 40.800 0.048 0.000 0.965 145 D HN -0.017 nan 8.370 nan 0.000 0.505 146 F N 2.221 122.182 119.950 0.019 0.000 2.444 146 F HA 0.299 4.825 4.527 -0.001 0.000 0.360 146 F C 0.343 176.174 175.800 0.052 0.000 1.106 146 F CA -0.524 57.488 58.000 0.021 0.000 1.170 146 F CB 0.749 39.750 39.000 0.002 0.000 1.113 146 F HN -0.287 nan 8.300 nan 0.000 0.521 147 K N 5.340 125.767 120.400 0.045 0.000 2.270 147 K HA 0.695 5.014 4.320 -0.002 0.000 0.255 147 K C -1.929 174.831 176.600 0.267 0.000 0.936 147 K CA -0.714 55.694 56.287 0.203 0.000 0.809 147 K CB 1.607 34.264 32.500 0.263 0.000 1.131 147 K HN 0.455 nan 8.250 nan 0.000 0.427 148 V N 4.133 124.219 119.914 0.287 0.000 2.487 148 V HA 0.361 4.480 4.120 -0.002 0.000 0.298 148 V C -0.675 175.531 176.094 0.187 0.000 1.028 148 V CA -0.981 61.487 62.300 0.280 0.000 0.860 148 V CB 1.729 33.700 31.823 0.247 0.000 0.991 148 V HN 0.535 nan 8.190 nan 0.000 0.427 149 V N 5.366 125.399 119.914 0.198 0.000 2.398 149 V HA 0.532 4.651 4.120 -0.002 0.000 0.286 149 V C -0.183 175.965 176.094 0.089 0.000 1.026 149 V CA -0.530 61.817 62.300 0.078 0.000 0.868 149 V CB 1.829 33.660 31.823 0.014 0.000 0.982 149 V HN 0.631 nan 8.190 nan 0.000 0.443 150 V N 7.919 127.863 119.914 0.050 0.000 2.604 150 V HA 0.857 4.976 4.120 -0.002 0.000 0.305 150 V C -1.013 175.087 176.094 0.010 0.000 1.043 150 V CA -0.433 61.888 62.300 0.035 0.000 0.888 150 V CB 1.712 33.550 31.823 0.025 0.000 0.995 150 V HN 0.841 nan 8.190 nan 0.000 0.429 151 L N 3.714 124.935 121.223 -0.003 0.000 2.506 151 L HA 0.786 5.125 4.340 -0.002 0.000 0.257 151 L C -0.586 176.191 176.870 -0.154 0.000 0.964 151 L CA -0.400 54.424 54.840 -0.027 0.000 0.836 151 L CB 1.991 44.138 42.059 0.147 0.000 1.384 151 L HN 0.385 nan 8.230 nan 0.000 0.410 152 S N 0.709 116.184 115.700 -0.375 0.000 2.457 152 S HA 0.316 4.785 4.470 -0.002 0.000 0.289 152 S C 0.485 174.556 174.600 -0.882 0.000 1.163 152 S CA -0.318 57.365 58.200 -0.863 0.000 1.078 152 S CB 0.573 62.931 63.200 -1.403 0.000 0.987 152 S HN 0.816 nan 8.310 nan 0.000 0.482 153 Y N 1.685 121.596 120.300 -0.648 0.000 2.274 153 Y HA -0.143 4.406 4.550 -0.002 0.000 0.290 153 Y C 1.692 177.514 175.900 -0.130 0.000 1.145 153 Y CA 1.144 59.103 58.100 -0.236 0.000 1.203 153 Y CB -0.818 37.596 38.460 -0.076 0.000 0.984 153 Y HN 0.833 nan 8.280 nan 0.000 0.533 154 W N 1.117 121.918 121.300 -0.832 0.000 2.465 154 W HA 0.002 4.661 4.660 -0.002 0.000 0.268 154 W C 1.033 176.998 176.519 -0.923 0.000 1.242 154 W CA 0.759 57.431 57.345 -1.122 0.000 1.248 154 W CB -0.911 27.245 29.460 -2.172 0.000 1.118 154 W HN -0.056 nan 8.180 nan 0.000 0.587 155 D N 0.775 120.783 120.400 -0.655 0.000 2.309 155 D HA -0.159 4.480 4.640 -0.002 0.000 0.212 155 D C 1.371 177.578 176.300 -0.155 0.000 0.968 155 D CA 1.090 54.906 54.000 -0.307 0.000 0.882 155 D CB -0.635 39.962 40.800 -0.339 0.000 0.918 155 D HN 0.243 nan 8.370 nan 0.000 0.503 156 F N 0.265 120.156 119.950 -0.099 0.000 2.748 156 F HA 0.003 4.529 4.527 -0.002 0.000 0.299 156 F C 1.051 176.909 175.800 0.096 0.000 1.154 156 F CA 0.144 58.151 58.000 0.012 0.000 1.446 156 F CB 0.223 39.237 39.000 0.023 0.000 1.112 156 F HN -0.287 nan 8.300 nan 0.000 0.584 157 V N 1.264 121.353 119.914 0.290 0.000 2.267 157 V HA 0.101 4.220 4.120 -0.002 0.000 0.254 157 V C 0.800 177.043 176.094 0.250 0.000 1.144 157 V CA 0.150 62.653 62.300 0.339 0.000 0.992 157 V CB 0.480 32.632 31.823 0.548 0.000 1.199 157 V HN 0.241 nan 8.190 nan 0.000 0.493 158 K N 1.388 121.868 120.400 0.133 0.000 2.412 158 K HA 0.127 4.445 4.320 -0.002 0.000 0.201 158 K C 0.516 177.127 176.600 0.019 0.000 1.275 158 K CA -0.291 56.025 56.287 0.047 0.000 0.910 158 K CB 0.391 32.899 32.500 0.012 0.000 1.346 158 K HN 0.628 nan 8.250 nan 0.000 0.490 159 D N 2.521 122.949 120.400 0.046 0.000 2.662 159 D HA -0.068 4.571 4.640 -0.002 0.000 0.237 159 D C -1.865 174.451 176.300 0.027 0.000 1.154 159 D CA -0.758 53.265 54.000 0.039 0.000 0.861 159 D CB 1.147 41.982 40.800 0.057 0.000 1.146 159 D HN -0.040 nan 8.370 nan 0.000 0.518 160 P HA -0.243 nan 4.420 nan 0.000 0.216 160 P C 0.918 178.236 177.300 0.031 0.000 1.154 160 P CA 2.053 65.162 63.100 0.014 0.000 0.865 160 P CB 0.062 31.771 31.700 0.014 0.000 0.789 161 A N -0.894 121.947 122.820 0.035 0.000 1.902 161 A HA -0.149 4.170 4.320 -0.002 0.000 0.217 161 A C 2.354 179.970 177.584 0.054 0.000 1.181 161 A CA 1.786 53.848 52.037 0.041 0.000 0.623 161 A CB -1.631 17.390 19.000 0.035 0.000 0.818 161 A HN 0.044 nan 8.150 nan 0.000 0.443 162 V N 0.638 120.591 119.914 0.065 0.000 2.343 162 V HA -0.239 3.880 4.120 -0.002 0.000 0.247 162 V C 2.401 178.563 176.094 0.112 0.000 1.051 162 V CA 1.681 64.034 62.300 0.088 0.000 1.036 162 V CB -0.633 31.256 31.823 0.111 0.000 0.654 162 V HN 0.519 nan 8.190 nan 0.000 0.451 163 I N -0.013 120.619 120.570 0.103 0.000 2.361 163 I HA -0.266 3.903 4.170 -0.002 0.000 0.251 163 I C 2.499 178.728 176.117 0.187 0.000 1.133 163 I CA 1.771 63.158 61.300 0.145 0.000 1.413 163 I CB -0.991 37.005 38.000 -0.007 0.000 1.073 163 I HN 0.470 nan 8.210 nan 0.000 0.424 164 Q N 0.358 120.225 119.800 0.112 0.000 2.119 164 Q HA -0.197 4.142 4.340 -0.002 0.000 0.201 164 Q C 2.254 178.302 176.000 0.080 0.000 0.972 164 Q CA 1.288 57.149 55.803 0.098 0.000 0.847 164 Q CB 0.153 28.929 28.738 0.063 0.000 0.903 164 Q HN 0.369 nan 8.270 nan 0.000 0.433 165 Q N 0.030 119.867 119.800 0.061 0.000 2.079 165 Q HA -0.101 4.238 4.340 -0.002 0.000 0.200 165 Q C 2.141 178.135 176.000 -0.010 0.000 0.974 165 Q CA 1.174 56.994 55.803 0.028 0.000 0.840 165 Q CB -0.057 28.698 28.738 0.028 0.000 0.898 165 Q HN 0.460 nan 8.270 nan 0.000 0.430 166 L N -1.515 119.696 121.223 -0.020 0.000 2.179 166 L HA -0.076 4.263 4.340 -0.002 0.000 0.208 166 L C 0.267 176.854 176.870 -0.472 0.000 1.096 166 L CA 0.745 55.444 54.840 -0.236 0.000 0.779 166 L CB 0.059 41.993 42.059 -0.209 0.000 0.922 166 L HN 0.127 nan 8.230 nan 0.000 0.443 167 Y N -1.061 119.290 120.300 0.085 0.000 2.535 167 Y HA 0.255 4.804 4.550 -0.002 0.000 0.351 167 Y C -1.690 174.243 175.900 0.055 0.000 1.050 167 Y CA -1.816 56.333 58.100 0.082 0.000 1.168 167 Y CB 0.278 38.815 38.460 0.127 0.000 1.116 167 Y HN -0.099 nan 8.280 nan 0.000 0.654 168 P HA -0.189 nan 4.420 nan 0.000 0.218 168 P C 0.795 178.146 177.300 0.085 0.000 1.148 168 P CA 1.510 64.661 63.100 0.085 0.000 0.822 168 P CB 0.592 32.319 31.700 0.045 0.000 0.784 169 E N -0.635 119.622 120.200 0.095 0.000 2.463 169 E HA 0.328 4.677 4.350 -0.002 0.000 0.193 169 E C 0.015 176.657 176.600 0.070 0.000 1.041 169 E CA -0.152 56.289 56.400 0.068 0.000 0.879 169 E CB 0.112 29.841 29.700 0.048 0.000 0.997 169 E HN 0.168 nan 8.360 nan 0.000 0.478 170 G N 1.301 110.169 108.800 0.114 0.000 2.931 170 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.675 170 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.675 170 G C -1.086 173.829 174.900 0.025 0.000 1.339 170 G CA -0.953 44.189 45.100 0.069 0.000 0.866 170 G HN 0.119 nan 8.290 nan 0.000 0.616 171 F N 3.272 123.087 119.950 -0.225 0.000 2.456 171 F HA 0.644 5.170 4.527 -0.002 0.000 0.358 171 F C 0.940 176.478 175.800 -0.436 0.000 1.095 171 F CA -1.043 56.612 58.000 -0.575 0.000 1.216 171 F CB 1.026 39.680 39.000 -0.576 0.000 1.125 171 F HN 0.391 nan 8.300 nan 0.000 0.549 172 L N 5.542 126.055 121.223 -1.184 0.000 2.910 172 L HA 0.410 4.749 4.340 -0.002 0.000 0.252 172 L C 0.305 176.548 176.870 -1.045 0.000 1.195 172 L CA 0.324 54.655 54.840 -0.849 0.000 1.003 172 L CB -0.581 41.203 42.059 -0.458 0.000 1.328 172 L HN 1.025 nan 8.230 nan 0.000 0.540 173 G N -1.400 106.201 108.800 -1.999 0.000 2.663 173 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.686 173 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.686 173 G C -0.334 174.069 174.900 -0.829 0.000 1.246 173 G CA -0.282 44.065 45.100 -1.254 0.000 0.795 173 G HN 0.318 nan 8.290 nan 0.000 0.627 174 W N 0.122 121.334 121.300 -0.147 0.000 2.518 174 W HA 0.102 4.761 4.660 -0.002 0.000 0.273 174 W C 2.375 178.727 176.519 -0.278 0.000 1.247 174 W CA 0.883 58.121 57.345 -0.179 0.000 1.288 174 W CB 0.048 29.460 29.460 -0.080 0.000 1.107 174 W HN 0.848 nan 8.180 nan 0.000 0.586 175 D N 1.361 121.726 120.400 -0.058 0.000 2.123 175 D HA -0.261 4.378 4.640 -0.002 0.000 0.196 175 D C 1.712 177.851 176.300 -0.268 0.000 0.992 175 D CA 1.765 55.536 54.000 -0.382 0.000 0.833 175 D CB -1.161 39.450 40.800 -0.314 0.000 0.954 175 D HN 0.369 nan 8.370 nan 0.000 0.455 176 I N -2.654 117.824 120.570 -0.154 0.000 3.812 176 I HA 0.190 4.359 4.170 -0.002 0.000 0.320 176 I C 0.361 176.477 176.117 -0.002 0.000 1.276 176 I CA -0.077 61.191 61.300 -0.054 0.000 1.164 176 I CB 0.053 38.032 38.000 -0.035 0.000 1.009 176 I HN -0.270 nan 8.210 nan 0.000 0.431 177 E N 2.402 122.595 120.200 -0.012 0.000 2.594 177 E HA 0.019 4.368 4.350 -0.002 0.000 0.300 177 E C -0.739 175.947 176.600 0.144 0.000 1.568 177 E CA 0.097 56.562 56.400 0.108 0.000 1.811 177 E CB -0.596 29.225 29.700 0.202 0.000 1.458 177 E HN 0.521 nan 8.360 nan 0.000 0.470 178 H N -0.547 118.548 119.070 0.042 0.000 2.623 178 H HA 0.353 4.908 4.556 -0.002 0.000 0.299 178 H C 1.065 176.480 175.328 0.145 0.000 1.052 178 H CA 0.488 56.572 56.048 0.060 0.000 1.231 178 H CB 0.523 30.253 29.762 -0.054 0.000 1.389 178 H HN 0.380 nan 8.280 nan 0.000 0.469 179 G N 3.313 112.072 108.800 -0.069 0.000 2.153 179 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.252 179 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.252 179 G C 0.642 175.673 174.900 0.219 0.000 0.994 179 G CA 0.480 45.617 45.100 0.061 0.000 0.698 179 G HN 1.020 nan 8.290 nan 0.000 0.521 180 G N -1.342 107.581 108.800 0.205 0.000 2.773 180 G HA2 0.543 4.502 3.960 -0.002 0.000 0.186 180 G HA3 0.543 4.502 3.960 -0.002 0.000 0.186 180 G C 1.283 176.308 174.900 0.208 0.000 1.411 180 G CA 0.503 45.713 45.100 0.184 0.000 1.054 180 G HN 0.644 nan 8.290 nan 0.000 0.579 181 V N -0.270 119.778 119.914 0.224 0.000 2.343 181 V HA -0.120 3.999 4.120 -0.002 0.000 0.247 181 V C 2.275 178.525 176.094 0.260 0.000 1.051 181 V CA 2.139 64.553 62.300 0.190 0.000 1.036 181 V CB -0.786 31.134 31.823 0.163 0.000 0.654 181 V HN 0.510 nan 8.190 nan 0.000 0.451 182 F N 1.108 121.236 119.950 0.297 0.000 2.060 182 F HA -0.154 4.372 4.527 -0.002 0.000 0.295 182 F C 2.505 178.474 175.800 0.281 0.000 1.120 182 F CA 2.188 60.403 58.000 0.359 0.000 1.205 182 F CB -0.197 39.144 39.000 0.568 0.000 0.986 182 F HN 0.132 nan 8.300 nan 0.000 0.470 183 E N -0.575 119.873 120.200 0.414 0.000 2.072 183 E HA -0.168 4.181 4.350 -0.002 0.000 0.191 183 E C 2.075 178.749 176.600 0.123 0.000 0.985 183 E CA 1.779 58.332 56.400 0.256 0.000 0.801 183 E CB -0.319 29.569 29.700 0.313 0.000 0.750 183 E HN 0.407 nan 8.360 nan 0.000 0.452 184 T N 0.501 115.150 114.554 0.158 0.000 2.821 184 T HA -0.100 4.249 4.350 -0.002 0.000 0.267 184 T C 2.119 176.851 174.700 0.054 0.000 1.046 184 T CA 1.168 63.350 62.100 0.136 0.000 1.139 184 T CB -0.111 68.855 68.868 0.165 0.000 0.871 184 T HN 0.030 nan 8.240 nan 0.000 0.454 185 S N 1.362 117.071 115.700 0.014 0.000 2.368 185 S HA 0.055 4.524 4.470 -0.002 0.000 0.225 185 S C 2.026 176.589 174.600 -0.062 0.000 1.030 185 S CA 0.779 58.959 58.200 -0.034 0.000 0.999 185 S CB -0.467 62.701 63.200 -0.055 0.000 0.844 185 S HN 0.332 nan 8.310 nan 0.000 0.459 186 L N 0.876 122.037 121.223 -0.105 0.000 2.042 186 L HA -0.118 4.221 4.340 -0.002 0.000 0.210 186 L C 2.544 179.390 176.870 -0.041 0.000 1.076 186 L CA 0.967 55.745 54.840 -0.104 0.000 0.749 186 L CB -0.384 41.593 42.059 -0.135 0.000 0.893 186 L HN 0.333 nan 8.230 nan 0.000 0.432 187 M N -0.887 118.722 119.600 0.015 0.000 2.229 187 M HA -0.160 4.319 4.480 -0.002 0.000 0.264 187 M C 2.296 178.618 176.300 0.036 0.000 1.063 187 M CA 1.578 56.920 55.300 0.070 0.000 1.114 187 M CB -0.771 31.882 32.600 0.089 0.000 1.387 187 M HN 0.268 nan 8.290 nan 0.000 0.420 188 L N -0.473 120.757 121.223 0.012 0.000 2.141 188 L HA -0.139 4.200 4.340 -0.002 0.000 0.209 188 L C 2.634 179.481 176.870 -0.039 0.000 1.094 188 L CA 0.982 55.820 54.840 -0.003 0.000 0.763 188 L CB -0.712 41.344 42.059 -0.006 0.000 0.908 188 L HN 0.244 nan 8.230 nan 0.000 0.437 189 A N -0.401 122.380 122.820 -0.066 0.000 1.898 189 A HA -0.030 4.289 4.320 -0.002 0.000 0.214 189 A C 2.146 179.631 177.584 -0.164 0.000 1.183 189 A CA 1.118 53.098 52.037 -0.096 0.000 0.622 189 A CB -0.259 18.685 19.000 -0.092 0.000 0.824 189 A HN 0.339 nan 8.150 nan 0.000 0.444 190 L N -3.086 117.990 121.223 -0.245 0.000 2.286 190 L HA 0.133 4.472 4.340 -0.002 0.000 0.203 190 L C 0.064 176.433 176.870 -0.835 0.000 1.068 190 L CA 0.541 55.039 54.840 -0.570 0.000 0.811 190 L CB 0.240 41.894 42.059 -0.675 0.000 0.989 190 L HN 0.421 nan 8.230 nan 0.000 0.467 191 Y N -0.946 119.342 120.300 -0.021 0.000 2.490 191 Y HA 0.270 4.819 4.550 -0.002 0.000 0.346 191 Y C -1.836 174.057 175.900 -0.012 0.000 1.023 191 Y CA -2.377 55.711 58.100 -0.019 0.000 1.142 191 Y CB -0.147 38.298 38.460 -0.026 0.000 1.126 191 Y HN -0.066 nan 8.280 nan 0.000 0.647 192 P HA -0.140 nan 4.420 nan 0.000 0.219 192 P C 0.596 177.931 177.300 0.058 0.000 1.146 192 P CA 1.501 64.628 63.100 0.046 0.000 0.808 192 P CB 0.582 32.289 31.700 0.013 0.000 0.779 193 D N -0.445 119.995 120.400 0.067 0.000 2.310 193 D HA -0.020 4.619 4.640 -0.002 0.000 0.212 193 D C 1.684 178.013 176.300 0.049 0.000 0.965 193 D CA 0.701 54.733 54.000 0.052 0.000 0.879 193 D CB -0.371 40.457 40.800 0.047 0.000 0.921 193 D HN 0.279 nan 8.370 nan 0.000 0.510 194 L N 0.058 121.320 121.223 0.064 0.000 2.628 194 L HA 0.151 4.490 4.340 -0.002 0.000 0.229 194 L C -0.086 176.810 176.870 0.044 0.000 1.137 194 L CA -0.039 54.823 54.840 0.037 0.000 0.909 194 L CB 0.608 42.677 42.059 0.016 0.000 1.137 194 L HN -0.245 nan 8.230 nan 0.000 0.470 195 V N -0.828 119.127 119.914 0.068 0.000 2.588 195 V HA 0.346 4.465 4.120 -0.002 0.000 0.304 195 V C -1.072 175.077 176.094 0.092 0.000 1.042 195 V CA -0.652 61.708 62.300 0.100 0.000 0.877 195 V CB 2.507 34.399 31.823 0.115 0.000 0.996 195 V HN -0.073 nan 8.190 nan 0.000 0.425 196 D N 3.332 123.805 120.400 0.121 0.000 2.420 196 D HA 0.298 4.937 4.640 -0.002 0.000 0.255 196 D C 0.421 176.783 176.300 0.103 0.000 1.185 196 D CA -0.456 53.601 54.000 0.094 0.000 0.904 196 D CB 1.723 42.572 40.800 0.083 0.000 1.102 196 D HN 0.318 nan 8.370 nan 0.000 0.534 197 L N 2.861 124.113 121.223 0.048 0.000 2.275 197 L HA -0.031 4.308 4.340 -0.002 0.000 0.215 197 L C 1.354 178.214 176.870 -0.017 0.000 1.119 197 L CA 1.389 56.219 54.840 -0.017 0.000 0.790 197 L CB -0.028 42.008 42.059 -0.037 0.000 0.919 197 L HN 0.360 nan 8.230 nan 0.000 0.443 198 D N -0.644 119.765 120.400 0.016 0.000 2.264 198 D HA -0.136 4.503 4.640 -0.002 0.000 0.208 198 D C 1.973 178.298 176.300 0.041 0.000 0.966 198 D CA 0.795 54.807 54.000 0.019 0.000 0.864 198 D CB 0.014 40.829 40.800 0.025 0.000 0.933 198 D HN 0.381 nan 8.370 nan 0.000 0.499 199 R N 0.184 120.731 120.500 0.079 0.000 2.297 199 R HA 0.108 4.447 4.340 -0.002 0.000 0.197 199 R C 0.349 176.734 176.300 0.142 0.000 0.943 199 R CA -0.133 56.047 56.100 0.133 0.000 1.038 199 R CB 0.554 30.962 30.300 0.180 0.000 0.957 199 R HN -0.044 nan 8.270 nan 0.000 0.484 200 V N 2.290 122.228 119.914 0.041 0.000 2.557 200 V HA -0.054 4.065 4.120 -0.002 0.000 0.301 200 V C 0.367 176.436 176.094 -0.042 0.000 1.026 200 V CA 0.440 62.702 62.300 -0.063 0.000 1.137 200 V CB 1.108 32.776 31.823 -0.259 0.000 0.917 200 V HN -0.066 nan 8.190 nan 0.000 0.484 201 V N 4.786 124.670 119.914 -0.049 0.000 2.368 201 V HA 0.165 4.284 4.120 -0.002 0.000 0.266 201 V C 0.299 176.329 176.094 -0.106 0.000 1.045 201 V CA -0.431 61.830 62.300 -0.065 0.000 0.899 201 V CB 1.361 33.118 31.823 -0.111 0.000 1.006 201 V HN 0.933 nan 8.190 nan 0.000 0.470 202 D N 4.489 124.828 120.400 -0.101 0.000 2.517 202 D HA 0.218 4.857 4.640 -0.002 0.000 0.220 202 D C 0.199 176.432 176.300 -0.111 0.000 1.158 202 D CA -0.222 53.685 54.000 -0.156 0.000 0.992 202 D CB -0.078 40.664 40.800 -0.097 0.000 1.058 202 D HN 0.795 nan 8.370 nan 0.000 0.516 203 H N 0.431 119.481 119.070 -0.033 0.000 2.544 203 H HA 0.734 5.289 4.556 -0.002 0.000 0.342 203 H C -2.483 172.824 175.328 -0.036 0.000 1.185 203 H CA -2.408 53.620 56.048 -0.034 0.000 1.264 203 H CB -0.414 29.327 29.762 -0.034 0.000 1.607 203 H HN 0.032 nan 8.280 nan 0.000 0.550 204 P HA 0.183 nan 4.420 nan 0.000 0.272 204 P C -2.555 174.840 177.300 0.158 0.000 1.230 204 P CA -1.339 61.812 63.100 0.085 0.000 0.788 204 P CB -0.244 31.470 31.700 0.023 0.000 0.949 205 P HA 0.054 nan 4.420 nan 0.000 0.265 205 P C -0.469 176.807 177.300 -0.040 0.000 1.187 205 P CA 0.285 63.403 63.100 0.029 0.000 0.766 205 P CB 0.107 31.782 31.700 -0.042 0.000 0.820 206 A N 2.979 125.761 122.820 -0.064 0.000 2.477 206 A HA 0.487 4.806 4.320 -0.002 0.000 0.246 206 A C 0.578 177.932 177.584 -0.383 0.000 1.078 206 A CA 0.303 52.174 52.037 -0.276 0.000 0.770 206 A CB -0.455 18.416 19.000 -0.215 0.000 1.011 206 A HN 0.608 nan 8.150 nan 0.000 0.494 207 T N -0.442 113.748 114.554 -0.607 0.000 2.893 207 T HA 0.808 5.157 4.350 -0.002 0.000 0.291 207 T C -0.677 173.522 174.700 -0.835 0.000 1.028 207 T CA -0.534 61.267 62.100 -0.497 0.000 0.995 207 T CB 0.978 69.689 68.868 -0.261 0.000 1.051 207 T HN 0.389 nan 8.240 nan 0.000 0.470 208 F N 0.767 120.636 119.950 -0.134 0.000 2.613 208 F HA 0.671 5.197 4.527 -0.002 0.000 0.314 208 F C -2.087 173.586 175.800 -0.211 0.000 1.075 208 F CA -2.014 55.876 58.000 -0.183 0.000 0.945 208 F CB 1.180 40.062 39.000 -0.196 0.000 1.310 208 F HN 0.519 nan 8.300 nan 0.000 0.467 209 P HA 0.216 nan 4.420 nan 0.000 0.274 209 P C -2.459 174.699 177.300 -0.238 0.000 1.256 209 P CA -1.363 61.588 63.100 -0.248 0.000 0.795 209 P CB 0.114 31.484 31.700 -0.549 0.000 1.038 210 P HA 0.094 nan 4.420 nan 0.000 0.254 210 P C -0.882 176.486 177.300 0.113 0.000 1.631 210 P CA 0.258 63.370 63.100 0.021 0.000 0.861 210 P CB -0.869 30.878 31.700 0.078 0.000 1.663 211 Y N -3.097 117.210 120.300 0.012 0.000 2.670 211 Y HA 0.698 5.247 4.550 -0.002 0.000 0.334 211 Y C -1.090 174.787 175.900 -0.038 0.000 1.185 211 Y CA -1.529 56.571 58.100 0.000 0.000 1.053 211 Y CB 0.591 39.056 38.460 0.007 0.000 1.298 211 Y HN -0.307 nan 8.280 nan 0.000 0.459 212 D N 0.866 121.356 120.400 0.150 0.000 2.342 212 D HA 0.603 5.242 4.640 -0.002 0.000 0.243 212 D C -1.278 175.010 176.300 -0.020 0.000 1.019 212 D CA -0.460 53.503 54.000 -0.062 0.000 0.864 212 D CB 3.101 43.843 40.800 -0.098 0.000 1.315 212 D HN 0.439 nan 8.370 nan 0.000 0.468 213 V N 2.065 121.812 119.914 -0.278 0.000 2.540 213 V HA 0.492 4.611 4.120 -0.002 0.000 0.302 213 V C -0.907 174.865 176.094 -0.537 0.000 1.035 213 V CA -0.661 61.524 62.300 -0.192 0.000 0.873 213 V CB 1.368 33.168 31.823 -0.038 0.000 0.992 213 V HN 0.375 nan 8.190 nan 0.000 0.428 214 F N 3.052 123.023 119.950 0.034 0.000 2.551 214 F HA 0.693 5.219 4.527 -0.001 0.000 0.316 214 F C -1.800 174.006 175.800 0.011 0.000 1.089 214 F CA -2.135 55.875 58.000 0.016 0.000 0.915 214 F CB 1.074 40.090 39.000 0.027 0.000 1.186 214 F HN 0.351 nan 8.300 nan 0.000 0.456 215 P HA 0.104 nan 4.420 nan 0.000 0.267 215 P C -0.618 176.685 177.300 0.005 0.000 1.200 215 P CA -0.377 62.807 63.100 0.140 0.000 0.772 215 P CB 0.630 32.368 31.700 0.065 0.000 0.855 216 V N 2.201 122.096 119.914 -0.031 0.000 2.617 216 V HA -0.035 4.084 4.120 -0.002 0.000 0.304 216 V C 0.080 176.023 176.094 -0.251 0.000 1.040 216 V CA 0.167 62.337 62.300 -0.216 0.000 1.149 216 V CB 0.288 31.987 31.823 -0.207 0.000 0.914 216 V HN 0.549 nan 8.190 nan 0.000 0.487 217 D N 8.033 128.291 120.400 -0.237 0.000 2.396 217 D HA 0.398 5.037 4.640 -0.002 0.000 0.225 217 D C -1.655 174.500 176.300 -0.242 0.000 1.121 217 D CA -2.229 51.656 54.000 -0.192 0.000 0.853 217 D CB 1.896 42.632 40.800 -0.106 0.000 1.043 217 D HN 0.356 nan 8.370 nan 0.000 0.500 218 P HA -0.108 nan 4.420 nan 0.000 0.219 218 P C 0.979 178.255 177.300 -0.040 0.000 1.146 218 P CA 0.988 63.950 63.100 -0.230 0.000 0.808 218 P CB 0.204 31.832 31.700 -0.120 0.000 0.779 219 A N 0.194 122.985 122.820 -0.050 0.000 2.070 219 A HA -0.184 4.135 4.320 -0.002 0.000 0.220 219 A C 2.015 179.591 177.584 -0.014 0.000 1.159 219 A CA 1.190 53.213 52.037 -0.023 0.000 0.656 219 A CB -0.860 18.122 19.000 -0.030 0.000 0.800 219 A HN 0.191 nan 8.150 nan 0.000 0.453 220 R N -0.547 119.952 120.500 -0.001 0.000 2.310 220 R HA 0.071 4.410 4.340 -0.002 0.000 0.202 220 R C -0.339 176.027 176.300 0.109 0.000 0.933 220 R CA 0.433 56.551 56.100 0.030 0.000 1.054 220 R CB -0.131 30.211 30.300 0.071 0.000 0.985 220 R HN 0.298 nan 8.270 nan 0.000 0.489 221 T N 2.709 117.346 114.554 0.138 0.000 2.824 221 T HA 0.294 4.643 4.350 -0.002 0.000 0.280 221 T C -2.477 172.271 174.700 0.080 0.000 0.995 221 T CA -1.699 60.519 62.100 0.196 0.000 1.009 221 T CB 1.999 71.094 68.868 0.379 0.000 0.955 221 T HN -0.146 nan 8.240 nan 0.000 0.452 222 P HA 0.108 nan 4.420 nan 0.000 0.264 222 P C 0.558 177.867 177.300 0.015 0.000 1.183 222 P CA -0.050 62.940 63.100 -0.185 0.000 0.763 222 P CB 0.358 31.670 31.700 -0.648 0.000 0.807 223 A N 6.404 129.242 122.820 0.031 0.000 1.917 223 A HA -0.165 4.154 4.320 -0.002 0.000 0.219 223 A C -0.370 177.361 177.584 0.245 0.000 1.182 223 A CA 1.818 53.936 52.037 0.135 0.000 0.633 223 A CB -2.398 16.657 19.000 0.092 0.000 0.819 223 A HN 0.512 nan 8.150 nan 0.000 0.448 224 P HA 0.113 nan 4.420 nan 0.000 0.226 224 P C 1.079 178.497 177.300 0.197 0.000 1.153 224 P CA 1.512 64.672 63.100 0.102 0.000 0.777 224 P CB -0.029 31.570 31.700 -0.169 0.000 0.794 225 G N -1.660 107.226 108.800 0.144 0.000 2.213 225 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.226 225 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.226 225 G C 0.446 175.336 174.900 -0.017 0.000 0.992 225 G CA 0.250 45.246 45.100 -0.172 0.000 0.632 225 G HN 0.535 nan 8.290 nan 0.000 0.511 226 T N -0.350 114.279 114.554 0.126 0.000 2.899 226 T HA 0.658 5.007 4.350 -0.002 0.000 0.295 226 T C 1.465 176.325 174.700 0.268 0.000 1.033 226 T CA 0.016 62.256 62.100 0.233 0.000 1.084 226 T CB 1.718 70.776 68.868 0.317 0.000 0.979 226 T HN 0.280 nan 8.240 nan 0.000 0.532 227 L N 0.804 122.188 121.223 0.267 0.000 2.590 227 L HA 0.249 4.588 4.340 -0.002 0.000 0.227 227 L C 0.944 177.971 176.870 0.261 0.000 1.099 227 L CA -0.174 54.798 54.840 0.220 0.000 0.872 227 L CB 0.040 42.202 42.059 0.171 0.000 1.088 227 L HN 0.936 nan 8.230 nan 0.000 0.479 228 S N -2.344 113.512 115.700 0.260 0.000 2.570 228 S HA 0.372 4.841 4.470 -0.002 0.000 0.270 228 S C -0.615 173.953 174.600 -0.053 0.000 1.149 228 S CA -0.684 57.593 58.200 0.128 0.000 0.837 228 S CB 2.017 65.254 63.200 0.062 0.000 1.124 228 S HN -0.059 nan 8.310 nan 0.000 0.465 229 S N 0.215 115.783 115.700 -0.219 0.000 2.545 229 S HA 0.564 5.033 4.470 -0.002 0.000 0.275 229 S C 0.768 175.295 174.600 -0.123 0.000 1.299 229 S CA -0.137 57.893 58.200 -0.283 0.000 1.048 229 S CB 0.538 63.552 63.200 -0.309 0.000 0.938 229 S HN 1.420 nan 8.310 nan 0.000 0.496 230 A N 4.468 127.195 122.820 -0.154 0.000 2.415 230 A HA 0.258 4.577 4.320 -0.002 0.000 0.248 230 A C 1.687 179.174 177.584 -0.162 0.000 1.299 230 A CA -0.046 51.909 52.037 -0.137 0.000 0.899 230 A CB -0.346 18.519 19.000 -0.225 0.000 0.997 230 A HN 0.956 nan 8.150 nan 0.000 0.506 231 K N 0.562 120.875 120.400 -0.145 0.000 2.113 231 K HA -0.174 4.145 4.320 -0.002 0.000 0.208 231 K C 1.626 178.177 176.600 -0.082 0.000 1.047 231 K CA 2.121 58.338 56.287 -0.116 0.000 0.928 231 K CB -0.205 32.237 32.500 -0.097 0.000 0.716 231 K HN 0.490 nan 8.250 nan 0.000 0.446 232 T N -2.022 112.493 114.554 -0.065 0.000 3.144 232 T HA 0.389 4.738 4.350 -0.002 0.000 0.249 232 T C 0.398 175.063 174.700 -0.058 0.000 1.089 232 T CA -0.138 61.930 62.100 -0.053 0.000 0.989 232 T CB 0.174 69.017 68.868 -0.042 0.000 0.992 232 T HN 0.255 nan 8.240 nan 0.000 0.540 233 A N 1.861 124.646 122.820 -0.058 0.000 2.498 233 A HA 0.584 4.903 4.320 -0.002 0.000 0.239 233 A C 0.660 178.217 177.584 -0.046 0.000 1.068 233 A CA -0.178 51.831 52.037 -0.048 0.000 0.766 233 A CB 0.036 19.015 19.000 -0.035 0.000 1.003 233 A HN 0.948 nan 8.150 nan 0.000 0.497 234 S N 1.023 116.697 115.700 -0.043 0.000 2.579 234 S HA 0.512 4.981 4.470 -0.002 0.000 0.272 234 S C 0.572 175.150 174.600 -0.037 0.000 1.141 234 S CA -0.344 57.833 58.200 -0.038 0.000 0.843 234 S CB 1.364 64.541 63.200 -0.039 0.000 1.122 234 S HN 0.865 nan 8.310 nan 0.000 0.468 235 R N 0.780 121.261 120.500 -0.032 0.000 2.105 235 R HA -0.135 4.204 4.340 -0.002 0.000 0.239 235 R C 1.976 178.253 176.300 -0.038 0.000 1.135 235 R CA 2.080 58.159 56.100 -0.036 0.000 0.967 235 R CB -0.460 29.821 30.300 -0.032 0.000 0.861 235 R HN 0.894 nan 8.270 nan 0.000 0.442 236 E N 0.477 120.657 120.200 -0.033 0.000 2.077 236 E HA -0.219 4.130 4.350 -0.002 0.000 0.193 236 E C 1.662 178.244 176.600 -0.030 0.000 0.989 236 E CA 1.450 57.833 56.400 -0.029 0.000 0.800 236 E CB 0.128 29.813 29.700 -0.025 0.000 0.746 236 E HN 0.331 nan 8.360 nan 0.000 0.452 237 K N -0.413 119.964 120.400 -0.039 0.000 2.097 237 K HA -0.090 4.229 4.320 -0.002 0.000 0.206 237 K C 2.154 178.728 176.600 -0.043 0.000 1.049 237 K CA 1.034 57.295 56.287 -0.044 0.000 0.933 237 K CB -0.244 32.214 32.500 -0.071 0.000 0.717 237 K HN 0.229 nan 8.250 nan 0.000 0.442 238 G N 1.457 110.223 108.800 -0.056 0.000 2.422 238 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.218 238 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.218 238 G C 1.309 176.174 174.900 -0.058 0.000 1.146 238 G CA 0.544 45.599 45.100 -0.075 0.000 0.769 238 G HN 0.182 nan 8.290 nan 0.000 0.547 239 E N -0.025 120.149 120.200 -0.043 0.000 2.152 239 E HA -0.052 4.297 4.350 -0.002 0.000 0.192 239 E C 2.466 179.059 176.600 -0.011 0.000 0.983 239 E CA 0.423 56.803 56.400 -0.033 0.000 0.818 239 E CB -0.287 29.395 29.700 -0.031 0.000 0.758 239 E HN 0.401 nan 8.360 nan 0.000 0.467 240 L N 1.064 122.287 121.223 0.000 0.000 2.027 240 L HA -0.098 4.241 4.340 -0.002 0.000 0.206 240 L C 2.192 179.096 176.870 0.057 0.000 1.074 240 L CA 1.379 56.235 54.840 0.027 0.000 0.745 240 L CB -0.570 41.507 42.059 0.030 0.000 0.898 240 L HN 0.008 nan 8.230 nan 0.000 0.433 241 I N -0.977 119.626 120.570 0.057 0.000 2.163 241 I HA -0.310 3.859 4.170 -0.002 0.000 0.243 241 I C 2.391 178.565 176.117 0.096 0.000 1.085 241 I CA 1.363 62.729 61.300 0.109 0.000 1.347 241 I CB -0.425 37.578 38.000 0.004 0.000 1.044 241 I HN 0.343 nan 8.210 nan 0.000 0.408 242 L N 0.924 122.162 121.223 0.026 0.000 2.017 242 L HA -0.239 4.100 4.340 -0.002 0.000 0.208 242 L C 2.435 179.317 176.870 0.021 0.000 1.073 242 L CA 2.010 56.855 54.840 0.009 0.000 0.745 242 L CB -0.667 41.371 42.059 -0.035 0.000 0.894 242 L HN 0.179 nan 8.230 nan 0.000 0.432 243 E N -0.850 119.363 120.200 0.022 0.000 2.077 243 E HA -0.153 4.196 4.350 -0.002 0.000 0.193 243 E C 2.091 178.719 176.600 0.046 0.000 0.989 243 E CA 1.665 58.079 56.400 0.022 0.000 0.800 243 E CB -0.405 29.306 29.700 0.018 0.000 0.746 243 E HN 0.336 nan 8.360 nan 0.000 0.452 244 V N -0.304 119.659 119.914 0.081 0.000 2.343 244 V HA -0.310 3.809 4.120 -0.002 0.000 0.247 244 V C 2.520 178.694 176.094 0.133 0.000 1.051 244 V CA 1.753 64.124 62.300 0.118 0.000 1.036 244 V CB -0.451 31.467 31.823 0.159 0.000 0.654 244 V HN 0.458 nan 8.190 nan 0.000 0.451 245 C N -0.859 118.524 119.300 0.138 0.000 2.453 245 C HA -0.077 4.382 4.460 -0.002 0.000 0.277 245 C C 2.743 177.707 174.990 -0.044 0.000 1.262 245 C CA 0.801 59.883 59.018 0.107 0.000 1.718 245 C CB -0.667 27.186 27.740 0.187 0.000 2.031 245 C HN 0.431 nan 8.230 nan 0.000 0.480 246 V N 0.568 120.464 119.914 -0.029 0.000 2.295 246 V HA -0.231 3.888 4.120 -0.002 0.000 0.246 246 V C 2.506 178.561 176.094 -0.066 0.000 1.049 246 V CA 2.233 64.492 62.300 -0.069 0.000 1.024 246 V CB -0.812 30.982 31.823 -0.048 0.000 0.648 246 V HN 0.509 nan 8.190 nan 0.000 0.447 247 Q N 0.820 120.608 119.800 -0.020 0.000 2.050 247 Q HA -0.088 4.251 4.340 -0.002 0.000 0.202 247 Q C 2.190 178.194 176.000 0.006 0.000 0.980 247 Q CA 2.247 58.049 55.803 -0.002 0.000 0.840 247 Q CB -1.000 27.753 28.738 0.026 0.000 0.898 247 Q HN 0.544 nan 8.270 nan 0.000 0.424 248 G N 0.288 109.112 108.800 0.040 0.000 2.421 248 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.216 248 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.216 248 G C 1.447 176.327 174.900 -0.033 0.000 1.171 248 G CA 1.009 46.200 45.100 0.150 0.000 0.775 248 G HN 0.415 nan 8.290 nan 0.000 0.543 249 I N 1.274 121.577 120.570 -0.445 0.000 2.286 249 I HA -0.070 4.099 4.170 -0.002 0.000 0.245 249 I C 3.266 179.248 176.117 -0.225 0.000 1.104 249 I CA 0.778 61.695 61.300 -0.639 0.000 1.397 249 I CB -0.167 37.402 38.000 -0.717 0.000 1.072 249 I HN 0.228 nan 8.210 nan 0.000 0.417 250 A N 0.686 123.423 122.820 -0.139 0.000 1.908 250 A HA -0.258 4.061 4.320 -0.002 0.000 0.218 250 A C 1.947 179.515 177.584 -0.025 0.000 1.181 250 A CA 2.224 54.221 52.037 -0.066 0.000 0.627 250 A CB -0.598 18.372 19.000 -0.050 0.000 0.818 250 A HN 0.342 nan 8.150 nan 0.000 0.445 251 D N -0.116 120.282 120.400 -0.005 0.000 2.117 251 D HA -0.003 4.636 4.640 -0.002 0.000 0.198 251 D C 2.262 178.582 176.300 0.033 0.000 0.982 251 D CA 1.481 55.495 54.000 0.024 0.000 0.828 251 D CB -0.489 40.339 40.800 0.046 0.000 0.967 251 D HN 0.419 nan 8.370 nan 0.000 0.464 252 A N 0.724 123.584 122.820 0.066 0.000 1.902 252 A HA -0.129 4.189 4.320 -0.002 0.000 0.217 252 A C 2.352 179.932 177.584 -0.006 0.000 1.181 252 A CA 0.930 53.015 52.037 0.079 0.000 0.623 252 A CB -0.685 18.461 19.000 0.243 0.000 0.818 252 A HN 0.203 nan 8.150 nan 0.000 0.443 253 I N -1.160 119.406 120.570 -0.008 0.000 2.353 253 I HA -0.212 3.956 4.170 -0.002 0.000 0.248 253 I C 2.687 178.822 176.117 0.031 0.000 1.119 253 I CA 1.104 62.411 61.300 0.011 0.000 1.417 253 I CB -0.307 37.738 38.000 0.075 0.000 1.078 253 I HN 0.254 nan 8.210 nan 0.000 0.421 254 R N 0.523 121.037 120.500 0.023 0.000 2.115 254 R HA -0.205 4.134 4.340 -0.002 0.000 0.230 254 R C 2.199 178.501 176.300 0.003 0.000 1.111 254 R CA 1.369 57.485 56.100 0.027 0.000 0.976 254 R CB -0.219 30.090 30.300 0.015 0.000 0.870 254 R HN 0.268 nan 8.270 nan 0.000 0.445 255 E N 0.960 121.146 120.200 -0.023 0.000 2.072 255 E HA -0.170 4.179 4.350 -0.002 0.000 0.191 255 E C 1.504 178.048 176.600 -0.094 0.000 0.985 255 E CA 1.353 57.727 56.400 -0.042 0.000 0.801 255 E CB 0.137 29.815 29.700 -0.036 0.000 0.750 255 E HN 0.153 nan 8.360 nan 0.000 0.452 256 E N -0.869 119.215 120.200 -0.194 0.000 2.230 256 E HA -0.018 4.331 4.350 -0.002 0.000 0.192 256 E C -0.161 176.170 176.600 -0.449 0.000 0.987 256 E CA 0.444 56.603 56.400 -0.402 0.000 0.841 256 E CB 0.182 29.484 29.700 -0.664 0.000 0.783 256 E HN 0.239 nan 8.360 nan 0.000 0.481 257 F N 1.563 121.497 119.950 -0.026 0.000 2.584 257 F HA 0.300 4.826 4.527 -0.002 0.000 0.328 257 F C -2.187 173.592 175.800 -0.035 0.000 1.407 257 F CA -3.196 54.781 58.000 -0.039 0.000 1.145 257 F CB 0.886 39.855 39.000 -0.052 0.000 1.440 257 F HN -0.198 nan 8.300 nan 0.000 0.580 258 P HA 0.326 nan 4.420 nan 0.000 0.276 258 P C -2.219 175.109 177.300 0.048 0.000 1.244 258 P CA -1.119 62.016 63.100 0.059 0.000 0.801 258 P CB 0.524 32.242 31.700 0.029 0.000 1.006 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.105 63.100 0.008 0.000 0.800 259 P CB 0.000 31.701 31.700 0.001 0.000 0.726