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 2vi3_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATFEIVNRcS YTVWAAASKG DAALDAGGRQ LNSGESWTIN VEPGTNGGKI DATA SEQUENCE WARTDCYFDD SGSGICKTGD cGGLLRcKRF GRPPTTLAEF SLNQYGKDYI DATA SEQUENCE DISNIKGFNV PMNFSPTTRG cRGVRcAADI VGQcPAKLKA PGGGcNDAcT DATA SEQUENCE VFQTSEYcCT TGKCGPTEYS RFFKRLcPDA FSYVLDKPTT VTcPGSSNYR DATA SEQUENCE VTFcPT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.655 177.584 0.119 0.000 1.274 1 A CA 0.000 52.091 52.037 0.090 0.000 0.836 1 A CB 0.000 19.111 19.000 0.186 0.000 0.831 2 T N 1.700 116.252 114.554 -0.004 0.000 2.771 2 T HA 0.647 4.985 4.350 -0.020 0.000 0.281 2 T C -1.150 173.512 174.700 -0.063 0.000 0.982 2 T CA 0.226 62.323 62.100 -0.005 0.000 0.978 2 T CB -0.009 68.816 68.868 -0.072 0.000 0.930 2 T HN 0.351 nan 8.240 nan 0.000 0.447 3 F N 1.992 121.863 119.950 -0.132 0.000 2.427 3 F HA 0.336 4.854 4.527 -0.015 0.000 0.348 3 F C 0.652 176.341 175.800 -0.186 0.000 1.125 3 F CA -1.198 56.721 58.000 -0.136 0.000 0.989 3 F CB 1.416 40.277 39.000 -0.231 0.000 1.165 3 F HN 0.513 nan 8.300 nan 0.000 0.442 4 E N 5.011 125.209 120.200 -0.004 0.000 2.052 4 E HA 0.367 4.706 4.350 -0.020 0.000 0.283 4 E C -0.820 175.757 176.600 -0.038 0.000 1.071 4 E CA -0.213 56.164 56.400 -0.038 0.000 0.851 4 E CB 0.518 30.194 29.700 -0.040 0.000 1.066 4 E HN 0.546 nan 8.360 nan 0.000 0.396 5 I N 5.117 125.661 120.570 -0.044 0.000 2.312 5 I HA 0.225 4.384 4.170 -0.020 0.000 0.290 5 I C -0.643 175.484 176.117 0.016 0.000 1.008 5 I CA -0.849 60.420 61.300 -0.052 0.000 1.226 5 I CB 1.474 39.488 38.000 0.023 0.000 1.371 5 I HN 0.231 nan 8.210 nan 0.000 0.468 6 V N 5.371 125.241 119.914 -0.073 0.000 2.487 6 V HA 0.295 4.403 4.120 -0.020 0.000 0.298 6 V C -0.166 175.952 176.094 0.040 0.000 1.028 6 V CA -0.750 61.547 62.300 -0.005 0.000 0.860 6 V CB 1.867 33.674 31.823 -0.026 0.000 0.991 6 V HN 0.660 nan 8.190 nan 0.000 0.427 7 N N 3.941 122.712 118.700 0.119 0.000 2.500 7 N HA 0.286 5.014 4.740 -0.020 0.000 0.236 7 N C 0.768 176.299 175.510 0.036 0.000 1.022 7 N CA -0.269 52.877 53.050 0.160 0.000 0.935 7 N CB 0.653 39.201 38.487 0.103 0.000 1.147 7 N HN 0.519 nan 8.380 nan 0.000 0.512 8 R N 1.355 121.874 120.500 0.032 0.000 2.317 8 R HA 0.218 4.546 4.340 -0.020 0.000 0.208 8 R C 0.235 176.492 176.300 -0.071 0.000 0.914 8 R CA -0.175 55.918 56.100 -0.012 0.000 1.060 8 R CB -0.137 30.169 30.300 0.009 0.000 1.015 8 R HN 0.465 nan 8.270 nan 0.000 0.498 9 c N 0.990 119.491 118.600 -0.165 0.000 2.700 9 c HA 0.001 4.560 4.570 -0.020 0.000 0.397 9 c C 2.239 176.117 174.090 -0.353 0.000 1.301 9 c CA -0.272 55.807 56.329 -0.417 0.000 2.219 9 c CB 1.193 43.071 42.510 -1.054 0.000 2.699 9 c HN 0.490 nan 8.230 nan 0.000 0.669 10 S N -0.087 115.437 115.700 -0.294 0.000 2.561 10 S HA -0.005 4.453 4.470 -0.020 0.000 0.225 10 S C 0.022 174.610 174.600 -0.021 0.000 0.977 10 S CA 0.328 58.475 58.200 -0.088 0.000 0.926 10 S CB -0.471 62.750 63.200 0.036 0.000 0.769 10 S HN 0.816 nan 8.310 nan 0.000 0.533 11 Y N -0.274 120.037 120.300 0.018 0.000 2.509 11 Y HA 0.750 5.288 4.550 -0.020 0.000 0.341 11 Y C 0.091 175.968 175.900 -0.040 0.000 1.038 11 Y CA -1.546 56.558 58.100 0.007 0.000 1.089 11 Y CB 0.001 38.482 38.460 0.035 0.000 1.241 11 Y HN -0.226 nan 8.280 nan 0.000 0.468 12 T N 2.957 117.562 114.554 0.086 0.000 2.940 12 T HA 0.416 4.754 4.350 -0.020 0.000 0.309 12 T C -0.001 174.648 174.700 -0.084 0.000 1.056 12 T CA -0.211 61.792 62.100 -0.162 0.000 1.137 12 T CB 0.396 69.051 68.868 -0.355 0.000 0.976 12 T HN 0.801 nan 8.240 nan 0.000 0.547 13 V N -0.003 119.751 119.914 -0.266 0.000 3.074 13 V HA 0.688 4.796 4.120 -0.020 0.000 0.314 13 V C -1.327 174.587 176.094 -0.301 0.000 1.117 13 V CA -1.354 60.883 62.300 -0.104 0.000 1.014 13 V CB 2.253 33.970 31.823 -0.177 0.000 1.057 13 V HN 0.913 nan 8.190 nan 0.000 0.438 14 W N 1.982 123.252 121.300 -0.050 0.000 2.299 14 W HA 0.732 5.380 4.660 -0.020 0.000 0.319 14 W C 0.359 176.808 176.519 -0.117 0.000 1.008 14 W CA -0.364 56.950 57.345 -0.051 0.000 1.384 14 W CB 1.797 31.291 29.460 0.057 0.000 1.220 14 W HN 1.037 nan 8.180 nan 0.000 0.402 15 A N 2.853 125.708 122.820 0.059 0.000 2.466 15 A HA 0.662 4.970 4.320 -0.020 0.000 0.238 15 A C -0.103 177.460 177.584 -0.035 0.000 1.074 15 A CA 0.122 52.225 52.037 0.111 0.000 0.774 15 A CB 0.515 19.773 19.000 0.431 0.000 1.015 15 A HN 0.675 nan 8.150 nan 0.000 0.498 16 A N 0.125 122.746 122.820 -0.333 0.000 2.515 16 A HA 0.841 5.149 4.320 -0.020 0.000 0.298 16 A C -0.429 176.768 177.584 -0.645 0.000 1.059 16 A CA 0.061 51.671 52.037 -0.712 0.000 0.698 16 A CB 1.512 19.495 19.000 -1.694 0.000 1.289 16 A HN 2.506 nan 8.150 nan 0.000 0.404 17 A N 0.691 123.301 122.820 -0.350 0.000 2.429 17 A HA 0.844 5.153 4.320 -0.020 0.000 0.289 17 A C -0.561 177.064 177.584 0.068 0.000 1.043 17 A CA 0.199 52.189 52.037 -0.079 0.000 0.722 17 A CB 1.214 20.159 19.000 -0.092 0.000 1.243 17 A HN 2.089 nan 8.150 nan 0.000 0.415 18 S N 1.008 116.875 115.700 0.278 0.000 2.570 18 S HA 0.584 5.042 4.470 -0.020 0.000 0.270 18 S C -0.204 174.511 174.600 0.192 0.000 1.149 18 S CA -0.055 58.275 58.200 0.217 0.000 0.837 18 S CB 1.313 64.691 63.200 0.297 0.000 1.124 18 S HN 0.992 nan 8.310 nan 0.000 0.465 19 K N 1.291 121.679 120.400 -0.021 0.000 2.455 19 K HA 0.537 4.845 4.320 -0.020 0.000 0.206 19 K C 1.103 177.481 176.600 -0.371 0.000 1.027 19 K CA 0.235 56.495 56.287 -0.045 0.000 1.113 19 K CB 0.353 32.842 32.500 -0.020 0.000 0.850 19 K HN 1.158 nan 8.250 nan 0.000 0.503 20 G N 2.479 110.688 108.800 -0.986 0.000 2.345 20 G HA2 -0.308 3.641 3.960 -0.020 0.000 0.218 20 G HA3 -0.308 3.641 3.960 -0.020 0.000 0.218 20 G C 0.506 175.065 174.900 -0.569 0.000 1.058 20 G CA 0.371 44.619 45.100 -1.420 0.000 0.632 20 G HN 0.568 nan 8.290 nan 0.000 0.508 21 D N 0.644 120.852 120.400 -0.320 0.000 2.469 21 D HA 0.660 5.288 4.640 -0.020 0.000 0.215 21 D C 0.630 176.857 176.300 -0.122 0.000 1.154 21 D CA 1.072 54.967 54.000 -0.175 0.000 0.832 21 D CB 0.323 41.054 40.800 -0.115 0.000 1.008 21 D HN 1.570 nan 8.370 nan 0.000 0.506 22 A N -0.153 122.589 122.820 -0.129 0.000 2.599 22 A HA 0.677 4.985 4.320 -0.020 0.000 0.294 22 A C -0.880 176.673 177.584 -0.051 0.000 1.055 22 A CA -0.496 51.500 52.037 -0.069 0.000 0.683 22 A CB 0.818 19.791 19.000 -0.045 0.000 1.278 22 A HN 0.362 nan 8.150 nan 0.000 0.412 23 A N 0.730 123.539 122.820 -0.019 0.000 2.466 23 A HA 0.576 4.884 4.320 -0.020 0.000 0.238 23 A C -0.123 177.466 177.584 0.010 0.000 1.074 23 A CA 0.127 52.169 52.037 0.007 0.000 0.774 23 A CB -0.219 18.790 19.000 0.014 0.000 1.015 23 A HN 0.981 nan 8.150 nan 0.000 0.498 24 L N 2.379 123.613 121.223 0.018 0.000 2.282 24 L HA 0.303 4.631 4.340 -0.020 0.000 0.288 24 L C 0.832 177.693 176.870 -0.015 0.000 1.033 24 L CA -0.365 54.475 54.840 0.000 0.000 0.807 24 L CB 0.771 42.827 42.059 -0.006 0.000 1.209 24 L HN 1.085 nan 8.230 nan 0.000 0.423 25 D N 2.497 122.890 120.400 -0.012 0.000 3.393 25 D HA -0.327 4.301 4.640 -0.020 0.000 0.178 25 D C 1.038 177.379 176.300 0.068 0.000 1.201 25 D CA 1.605 55.608 54.000 0.005 0.000 1.086 25 D CB 0.017 40.769 40.800 -0.079 0.000 0.568 25 D HN 0.679 nan 8.370 nan 0.000 0.637 26 A N 0.087 123.006 122.820 0.164 0.000 2.168 26 A HA 0.363 4.671 4.320 -0.020 0.000 0.215 26 A C 1.962 179.628 177.584 0.137 0.000 1.152 26 A CA 2.489 54.626 52.037 0.168 0.000 0.716 26 A CB -0.480 18.665 19.000 0.241 0.000 0.794 26 A HN 1.674 nan 8.150 nan 0.000 0.465 27 G N -2.606 106.295 108.800 0.168 0.000 2.320 27 G HA2 0.151 4.099 3.960 -0.020 0.000 0.242 27 G HA3 0.151 4.099 3.960 -0.020 0.000 0.242 27 G C 0.854 175.811 174.900 0.095 0.000 1.033 27 G CA 0.376 45.532 45.100 0.092 0.000 0.620 27 G HN 2.077 nan 8.290 nan 0.000 0.517 28 G N -1.372 107.517 108.800 0.150 0.000 2.519 28 G HA2 0.741 4.689 3.960 -0.020 0.000 0.292 28 G HA3 0.741 4.689 3.960 -0.020 0.000 0.292 28 G C -1.356 173.322 174.900 -0.370 0.000 1.507 28 G CA 0.304 45.395 45.100 -0.014 0.000 0.806 28 G HN 0.751 nan 8.290 nan 0.000 0.523 29 R N -0.251 119.921 120.500 -0.548 0.000 2.664 29 R HA 0.278 4.606 4.340 -0.020 0.000 0.260 29 R C -1.114 174.912 176.300 -0.456 0.000 1.062 29 R CA -0.736 54.908 56.100 -0.760 0.000 0.902 29 R CB 1.877 31.123 30.300 -1.756 0.000 1.258 29 R HN 0.709 nan 8.270 nan 0.000 0.465 30 Q N 2.542 122.100 119.800 -0.404 0.000 2.332 30 Q HA 0.243 4.571 4.340 -0.020 0.000 0.263 30 Q C -1.241 174.457 176.000 -0.503 0.000 0.979 30 Q CA 0.087 55.504 55.803 -0.644 0.000 0.885 30 Q CB 0.637 29.056 28.738 -0.532 0.000 1.218 30 Q HN 0.270 nan 8.270 nan 0.000 0.405 31 L N 4.731 125.659 121.223 -0.492 0.000 2.377 31 L HA 0.363 4.691 4.340 -0.020 0.000 0.270 31 L C -0.507 176.183 176.870 -0.300 0.000 0.991 31 L CA -0.528 54.151 54.840 -0.268 0.000 0.851 31 L CB 1.342 43.361 42.059 -0.067 0.000 1.218 31 L HN 0.623 nan 8.230 nan 0.000 0.420 32 N N 0.523 119.075 118.700 -0.247 0.000 2.326 32 N HA 0.035 4.763 4.740 -0.020 0.000 0.239 32 N C 0.347 175.781 175.510 -0.127 0.000 1.301 32 N CA -0.164 52.770 53.050 -0.193 0.000 0.909 32 N CB 0.628 39.032 38.487 -0.137 0.000 1.156 32 N HN 0.508 nan 8.380 nan 0.000 0.462 33 S N -0.439 115.198 115.700 -0.105 0.000 2.596 33 S HA 0.252 4.710 4.470 -0.020 0.000 0.298 33 S C 1.269 175.835 174.600 -0.056 0.000 1.255 33 S CA 0.776 58.924 58.200 -0.087 0.000 1.083 33 S CB -0.905 62.252 63.200 -0.071 0.000 0.837 33 S HN 0.752 nan 8.310 nan 0.000 0.499 34 G N 3.748 112.523 108.800 -0.042 0.000 2.213 34 G HA2 -0.197 3.751 3.960 -0.020 0.000 0.236 34 G HA3 -0.197 3.751 3.960 -0.020 0.000 0.236 34 G C -0.123 174.770 174.900 -0.011 0.000 0.991 34 G CA 0.197 45.284 45.100 -0.022 0.000 0.629 34 G HN 0.707 nan 8.290 nan 0.000 0.517 35 E N 0.687 120.877 120.200 -0.017 0.000 2.373 35 E HA 0.553 4.891 4.350 -0.020 0.000 0.263 35 E C -0.287 176.336 176.600 0.038 0.000 1.073 35 E CA 0.282 56.681 56.400 -0.003 0.000 0.894 35 E CB 1.010 30.689 29.700 -0.034 0.000 1.008 35 E HN 0.203 nan 8.360 nan 0.000 0.420 36 S N 1.232 116.968 115.700 0.061 0.000 2.521 36 S HA 0.411 4.869 4.470 -0.020 0.000 0.295 36 S C -1.650 173.064 174.600 0.191 0.000 1.098 36 S CA -0.799 57.461 58.200 0.099 0.000 0.999 36 S CB 0.945 64.179 63.200 0.056 0.000 1.034 36 S HN 0.493 nan 8.310 nan 0.000 0.483 37 W N 2.927 124.218 121.300 -0.015 0.000 2.715 37 W HA 0.539 5.189 4.660 -0.017 0.000 0.331 37 W C -1.231 175.288 176.519 0.000 0.000 1.031 37 W CA -0.561 56.776 57.345 -0.013 0.000 1.237 37 W CB 0.966 30.416 29.460 -0.017 0.000 1.378 37 W HN 0.471 nan 8.180 nan 0.000 0.454 38 T N 7.687 122.171 114.554 -0.117 0.000 2.767 38 T HA 0.534 4.872 4.350 -0.020 0.000 0.284 38 T C 0.106 174.524 174.700 -0.471 0.000 0.973 38 T CA -0.371 61.579 62.100 -0.250 0.000 0.996 38 T CB 0.368 69.183 68.868 -0.088 0.000 0.927 38 T HN 0.414 nan 8.240 nan 0.000 0.456 39 I N 0.847 121.101 120.570 -0.527 0.000 2.750 39 I HA 0.657 4.815 4.170 -0.020 0.000 0.308 39 I C -0.472 175.544 176.117 -0.168 0.000 1.016 39 I CA -1.045 59.970 61.300 -0.474 0.000 1.098 39 I CB 1.676 39.247 38.000 -0.715 0.000 1.279 39 I HN 0.292 nan 8.210 nan 0.000 0.454 40 N N 3.238 121.872 118.700 -0.111 0.000 2.392 40 N HA 0.472 5.200 4.740 -0.020 0.000 0.283 40 N C -1.241 174.266 175.510 -0.005 0.000 1.003 40 N CA -0.375 52.667 53.050 -0.014 0.000 0.892 40 N CB 2.677 41.159 38.487 -0.008 0.000 1.193 40 N HN 0.394 nan 8.380 nan 0.000 0.487 41 V N 2.234 122.187 119.914 0.066 0.000 2.459 41 V HA 0.176 4.284 4.120 -0.020 0.000 0.295 41 V C 0.283 176.442 176.094 0.109 0.000 1.029 41 V CA -0.895 61.444 62.300 0.065 0.000 0.874 41 V CB 1.935 33.780 31.823 0.037 0.000 0.985 41 V HN 0.477 nan 8.190 nan 0.000 0.438 42 E N 4.919 125.169 120.200 0.083 0.000 2.414 42 E HA 0.160 4.498 4.350 -0.020 0.000 0.263 42 E C -2.363 174.298 176.600 0.102 0.000 1.000 42 E CA -1.552 54.893 56.400 0.075 0.000 0.914 42 E CB 0.427 30.159 29.700 0.053 0.000 0.948 42 E HN 0.408 nan 8.360 nan 0.000 0.444 43 P HA -0.027 nan 4.420 nan 0.000 0.266 43 P C 0.738 178.086 177.300 0.079 0.000 1.193 43 P CA 0.921 64.074 63.100 0.088 0.000 0.770 43 P CB 0.428 32.162 31.700 0.057 0.000 0.836 44 G N 1.010 109.863 108.800 0.089 0.000 2.179 44 G HA2 -0.239 3.709 3.960 -0.020 0.000 0.260 44 G HA3 -0.239 3.709 3.960 -0.020 0.000 0.260 44 G C 0.333 175.281 174.900 0.081 0.000 0.977 44 G CA 0.133 45.271 45.100 0.064 0.000 0.641 44 G HN 0.618 nan 8.290 nan 0.000 0.533 45 T N 1.039 115.668 114.554 0.125 0.000 2.829 45 T HA 0.344 4.682 4.350 -0.020 0.000 0.293 45 T C 0.310 175.084 174.700 0.124 0.000 0.970 45 T CA 0.772 62.949 62.100 0.127 0.000 1.168 45 T CB 0.754 69.737 68.868 0.191 0.000 0.911 45 T HN 0.495 nan 8.240 nan 0.000 0.535 46 N N 1.609 120.346 118.700 0.063 0.000 2.372 46 N HA 0.489 5.217 4.740 -0.020 0.000 0.291 46 N C 0.674 176.183 175.510 -0.002 0.000 1.024 46 N CA 0.440 53.515 53.050 0.041 0.000 0.873 46 N CB 0.972 39.474 38.487 0.025 0.000 1.206 46 N HN 0.775 nan 8.380 nan 0.000 0.486 47 G N 1.690 110.464 108.800 -0.044 0.000 2.225 47 G HA2 -0.159 3.789 3.960 -0.020 0.000 0.264 47 G HA3 -0.159 3.789 3.960 -0.020 0.000 0.264 47 G C 0.415 175.237 174.900 -0.130 0.000 1.060 47 G CA 0.054 45.107 45.100 -0.078 0.000 0.833 47 G HN 0.851 nan 8.290 nan 0.000 0.498 48 G N -0.681 107.865 108.800 -0.424 0.000 2.503 48 G HA2 0.596 4.544 3.960 -0.020 0.000 0.257 48 G HA3 0.596 4.544 3.960 -0.020 0.000 0.257 48 G C -0.075 174.210 174.900 -1.025 0.000 1.214 48 G CA -0.295 44.366 45.100 -0.731 0.000 0.839 48 G HN 0.503 nan 8.290 nan 0.000 0.559 49 K N 0.348 120.508 120.400 -0.400 0.000 2.502 49 K HA 0.500 4.808 4.320 -0.020 0.000 0.257 49 K C -1.225 175.571 176.600 0.328 0.000 0.938 49 K CA -0.655 55.571 56.287 -0.102 0.000 0.819 49 K CB 2.824 35.263 32.500 -0.101 0.000 1.333 49 K HN 0.342 nan 8.250 nan 0.000 0.434 50 I N 1.932 122.715 120.570 0.355 0.000 2.509 50 I HA 0.571 4.729 4.170 -0.020 0.000 0.293 50 I C -1.199 175.209 176.117 0.484 0.000 1.020 50 I CA -0.615 60.871 61.300 0.311 0.000 1.088 50 I CB 1.283 39.324 38.000 0.069 0.000 1.267 50 I HN 0.738 nan 8.210 nan 0.000 0.430 51 W N 4.690 126.105 121.300 0.192 0.000 3.025 51 W HA 0.874 5.521 4.660 -0.022 0.000 0.343 51 W C -1.629 174.999 176.519 0.181 0.000 1.246 51 W CA -1.099 56.364 57.345 0.197 0.000 1.178 51 W CB 0.810 30.316 29.460 0.076 0.000 1.463 51 W HN 0.534 nan 8.180 nan 0.000 0.578 52 A N 1.968 124.820 122.820 0.053 0.000 2.303 52 A HA 0.909 5.217 4.320 -0.020 0.000 0.317 52 A C -0.617 176.982 177.584 0.026 0.000 1.149 52 A CA -1.055 50.762 52.037 -0.366 0.000 0.822 52 A CB 0.828 19.260 19.000 -0.947 0.000 1.131 52 A HN 0.696 nan 8.150 nan 0.000 0.493 53 R N 0.243 120.777 120.500 0.055 0.000 2.670 53 R HA 0.647 4.976 4.340 -0.020 0.000 0.289 53 R C -0.630 175.820 176.300 0.251 0.000 0.965 53 R CA -0.438 55.778 56.100 0.194 0.000 0.899 53 R CB 2.154 32.589 30.300 0.225 0.000 1.173 53 R HN 0.845 nan 8.270 nan 0.000 0.456 54 T N -1.925 112.732 114.554 0.173 0.000 2.908 54 T HA 0.270 4.608 4.350 -0.020 0.000 0.290 54 T C -0.265 174.474 174.700 0.066 0.000 1.034 54 T CA -0.871 61.343 62.100 0.189 0.000 1.010 54 T CB 1.397 70.301 68.868 0.061 0.000 1.068 54 T HN 0.648 nan 8.240 nan 0.000 0.481 55 D N 0.342 120.810 120.400 0.114 0.000 2.737 55 D HA -0.139 4.490 4.640 -0.020 0.000 0.238 55 D C -0.397 175.730 176.300 -0.288 0.000 1.157 55 D CA 0.419 54.398 54.000 -0.035 0.000 0.694 55 D CB -1.369 39.407 40.800 -0.040 0.000 1.021 55 D HN 0.705 nan 8.370 nan 0.000 0.420 56 C N 0.953 119.809 119.300 -0.740 0.000 2.364 56 C HA 0.625 5.073 4.460 -0.020 0.000 0.356 56 C C 0.340 174.764 174.990 -0.942 0.000 1.201 56 C CA -0.779 57.563 59.018 -1.128 0.000 2.227 56 C CB 0.933 27.519 27.740 -1.923 0.000 2.387 56 C HN 0.443 nan 8.230 nan 0.000 0.546 57 Y N 1.465 121.147 120.300 -1.031 0.000 2.354 57 Y HA 0.708 5.246 4.550 -0.020 0.000 0.330 57 Y C -1.560 173.806 175.900 -0.891 0.000 1.011 57 Y CA -0.928 56.762 58.100 -0.682 0.000 1.099 57 Y CB 0.570 38.801 38.460 -0.381 0.000 1.179 57 Y HN 0.628 nan 8.280 nan 0.000 0.442 58 F N 4.545 123.995 119.950 -0.834 0.000 2.551 58 F HA 0.348 4.863 4.527 -0.020 0.000 0.316 58 F C -0.109 175.276 175.800 -0.691 0.000 1.089 58 F CA -1.044 56.592 58.000 -0.607 0.000 0.915 58 F CB 1.412 40.214 39.000 -0.330 0.000 1.186 58 F HN 0.607 nan 8.300 nan 0.000 0.456 59 D N -0.134 120.121 120.400 -0.242 0.000 2.447 59 D HA 0.082 4.710 4.640 -0.020 0.000 0.265 59 D C 0.473 176.737 176.300 -0.060 0.000 1.250 59 D CA -0.261 53.650 54.000 -0.148 0.000 1.046 59 D CB 0.486 41.270 40.800 -0.027 0.000 1.095 59 D HN 0.380 nan 8.370 nan 0.000 0.555 60 D N -1.404 118.976 120.400 -0.033 0.000 2.310 60 D HA -0.105 4.524 4.640 -0.020 0.000 0.212 60 D C 1.561 177.846 176.300 -0.025 0.000 0.965 60 D CA 1.235 55.220 54.000 -0.024 0.000 0.879 60 D CB -0.253 40.541 40.800 -0.011 0.000 0.921 60 D HN 0.450 nan 8.370 nan 0.000 0.510 61 S N -1.117 114.571 115.700 -0.019 0.000 2.548 61 S HA 0.277 4.735 4.470 -0.020 0.000 0.215 61 S C 1.639 176.215 174.600 -0.040 0.000 0.976 61 S CA 0.469 58.655 58.200 -0.022 0.000 0.908 61 S CB 0.427 63.623 63.200 -0.007 0.000 0.781 61 S HN 0.237 nan 8.310 nan 0.000 0.519 62 G N 0.562 109.333 108.800 -0.048 0.000 2.132 62 G HA2 -0.208 3.740 3.960 -0.020 0.000 0.228 62 G HA3 -0.208 3.740 3.960 -0.020 0.000 0.228 62 G C -0.084 174.795 174.900 -0.035 0.000 1.000 62 G CA 0.200 45.228 45.100 -0.121 0.000 0.693 62 G HN 0.926 nan 8.290 nan 0.000 0.515 63 S N -0.628 115.127 115.700 0.092 0.000 2.472 63 S HA 0.933 5.391 4.470 -0.020 0.000 0.303 63 S C 0.649 175.387 174.600 0.231 0.000 1.099 63 S CA 0.856 59.149 58.200 0.155 0.000 1.077 63 S CB 1.733 64.977 63.200 0.073 0.000 1.031 63 S HN 1.928 nan 8.310 nan 0.000 0.487 64 G N 3.042 111.976 108.800 0.223 0.000 2.539 64 G HA2 0.411 4.359 3.960 -0.020 0.000 0.138 64 G HA3 0.411 4.359 3.960 -0.020 0.000 0.138 64 G C -1.708 173.120 174.900 -0.119 0.000 1.148 64 G CA -0.094 44.992 45.100 -0.023 0.000 1.057 64 G HN 0.975 nan 8.290 nan 0.000 0.511 65 I N -0.504 119.831 120.570 -0.392 0.000 2.841 65 I HA 0.590 4.748 4.170 -0.020 0.000 0.298 65 I C -1.277 174.575 176.117 -0.441 0.000 1.304 65 I CA -0.767 60.371 61.300 -0.270 0.000 1.019 65 I CB 1.956 39.865 38.000 -0.151 0.000 1.282 65 I HN 0.755 nan 8.210 nan 0.000 0.432 66 C N 4.973 124.122 119.300 -0.252 0.000 2.634 66 C HA 0.458 4.906 4.460 -0.020 0.000 0.313 66 C C 1.151 176.075 174.990 -0.110 0.000 1.198 66 C CA -0.793 58.094 59.018 -0.219 0.000 1.605 66 C CB 1.827 29.520 27.740 -0.079 0.000 2.196 66 C HN 0.831 nan 8.230 nan 0.000 0.486 67 K N 0.389 120.733 120.400 -0.094 0.000 2.228 67 K HA 0.017 4.325 4.320 -0.020 0.000 0.202 67 K C 0.802 177.393 176.600 -0.014 0.000 1.051 67 K CA 1.102 57.357 56.287 -0.052 0.000 0.960 67 K CB 0.062 32.529 32.500 -0.055 0.000 0.743 67 K HN 0.908 nan 8.250 nan 0.000 0.458 68 T N -3.462 111.102 114.554 0.016 0.000 2.876 68 T HA 0.505 4.843 4.350 -0.020 0.000 0.289 68 T C 0.695 175.471 174.700 0.125 0.000 1.014 68 T CA -0.229 61.904 62.100 0.054 0.000 0.986 68 T CB 1.937 70.837 68.868 0.053 0.000 1.021 68 T HN 0.284 nan 8.240 nan 0.000 0.458 69 G N 1.658 110.547 108.800 0.148 0.000 2.155 69 G HA2 -0.228 3.720 3.960 -0.020 0.000 0.257 69 G HA3 -0.228 3.720 3.960 -0.020 0.000 0.257 69 G C -0.072 175.068 174.900 0.399 0.000 0.983 69 G CA 0.158 45.447 45.100 0.317 0.000 0.676 69 G HN 1.109 nan 8.290 nan 0.000 0.528 70 D N 0.408 120.931 120.400 0.206 0.000 2.493 70 D HA 0.279 4.907 4.640 -0.020 0.000 0.240 70 D C 1.237 177.671 176.300 0.224 0.000 1.142 70 D CA 0.424 54.537 54.000 0.187 0.000 0.872 70 D CB 0.228 41.077 40.800 0.081 0.000 1.173 70 D HN 0.778 nan 8.370 nan 0.000 0.467 71 c N 2.426 121.182 118.600 0.260 0.000 2.376 71 c HA 0.771 5.329 4.570 -0.020 0.000 0.341 71 c C 1.214 175.394 174.090 0.150 0.000 1.106 71 c CA -0.347 56.128 56.329 0.244 0.000 1.631 71 c CB -0.462 42.262 42.510 0.357 0.000 1.649 71 c HN 0.741 nan 8.230 nan 0.000 0.456 72 G N 1.399 110.263 108.800 0.106 0.000 2.225 72 G HA2 0.209 4.157 3.960 -0.020 0.000 0.267 72 G HA3 0.209 4.157 3.960 -0.020 0.000 0.267 72 G C 1.194 176.143 174.900 0.081 0.000 1.024 72 G CA 0.753 45.896 45.100 0.073 0.000 0.784 72 G HN 2.690 nan 8.290 nan 0.000 0.507 73 G N -1.939 106.927 108.800 0.110 0.000 2.155 73 G HA2 -0.223 3.725 3.960 -0.020 0.000 0.257 73 G HA3 -0.223 3.725 3.960 -0.020 0.000 0.257 73 G C 0.342 175.375 174.900 0.222 0.000 0.983 73 G CA 0.670 45.854 45.100 0.139 0.000 0.676 73 G HN 1.378 nan 8.290 nan 0.000 0.528 74 L N -0.266 121.057 121.223 0.168 0.000 2.322 74 L HA 0.525 4.853 4.340 -0.020 0.000 0.279 74 L C 1.733 178.515 176.870 -0.147 0.000 1.036 74 L CA -1.103 53.762 54.840 0.042 0.000 0.807 74 L CB 1.303 43.361 42.059 -0.002 0.000 1.226 74 L HN 0.089 nan 8.230 nan 0.000 0.433 75 L N 2.684 123.510 121.223 -0.663 0.000 2.017 75 L HA -0.043 4.286 4.340 -0.020 0.000 0.208 75 L C 1.197 177.812 176.870 -0.426 0.000 1.073 75 L CA 1.716 55.897 54.840 -1.099 0.000 0.745 75 L CB -0.248 41.123 42.059 -1.146 0.000 0.894 75 L HN 0.487 nan 8.230 nan 0.000 0.432 76 R N 0.054 120.397 120.500 -0.263 0.000 2.408 76 R HA 0.237 4.565 4.340 -0.020 0.000 0.308 76 R C -0.497 175.768 176.300 -0.059 0.000 1.210 76 R CA -0.552 55.472 56.100 -0.127 0.000 1.115 76 R CB -0.191 30.053 30.300 -0.094 0.000 1.127 76 R HN 0.261 nan 8.270 nan 0.000 0.523 77 c N 2.751 121.332 118.600 -0.031 0.000 2.648 77 c HA 0.044 4.603 4.570 -0.020 0.000 0.419 77 c C 1.753 175.869 174.090 0.043 0.000 1.352 77 c CA -0.162 56.191 56.329 0.040 0.000 1.816 77 c CB -0.075 42.487 42.510 0.087 0.000 2.598 77 c HN 0.806 nan 8.230 nan 0.000 0.598 78 K N 1.751 122.175 120.400 0.040 0.000 2.380 78 K HA 0.256 4.564 4.320 -0.020 0.000 0.198 78 K C 0.515 177.091 176.600 -0.040 0.000 1.070 78 K CA -0.126 56.161 56.287 0.001 0.000 1.040 78 K CB 0.496 32.987 32.500 -0.015 0.000 0.903 78 K HN 0.499 nan 8.250 nan 0.000 0.549 79 R N 0.506 121.011 120.500 0.008 0.000 2.888 79 R HA 0.389 4.717 4.340 -0.020 0.000 0.264 79 R C -0.632 175.718 176.300 0.083 0.000 1.045 79 R CA -0.889 55.158 56.100 -0.088 0.000 0.962 79 R CB 0.397 30.672 30.300 -0.041 0.000 1.210 79 R HN -0.107 nan 8.270 nan 0.000 0.479 80 F N 0.002 119.968 119.950 0.028 0.000 2.440 80 F HA 0.349 4.864 4.527 -0.020 0.000 0.323 80 F C 1.611 177.297 175.800 -0.189 0.000 1.192 80 F CA 0.032 57.908 58.000 -0.208 0.000 1.252 80 F CB 0.156 38.963 39.000 -0.322 0.000 1.214 80 F HN 0.521 nan 8.300 nan 0.000 0.578 81 G N 0.456 109.047 108.800 -0.347 0.000 2.451 81 G HA2 0.417 4.365 3.960 -0.020 0.000 0.303 81 G HA3 0.417 4.365 3.960 -0.020 0.000 0.303 81 G C -0.746 174.059 174.900 -0.159 0.000 1.166 81 G CA -0.967 44.065 45.100 -0.115 0.000 0.884 81 G HN 0.625 nan 8.290 nan 0.000 0.514 82 R N 1.646 122.135 120.500 -0.018 0.000 2.401 82 R HA 0.209 4.538 4.340 -0.020 0.000 0.299 82 R C -2.197 174.064 176.300 -0.064 0.000 1.064 82 R CA -0.973 55.106 56.100 -0.035 0.000 1.000 82 R CB 0.381 30.685 30.300 0.007 0.000 0.973 82 R HN 0.208 nan 8.270 nan 0.000 0.438 83 P HA 0.028 nan 4.420 nan 0.000 0.268 83 P C -2.511 174.770 177.300 -0.033 0.000 1.208 83 P CA -0.825 62.228 63.100 -0.077 0.000 0.777 83 P CB 0.297 31.947 31.700 -0.083 0.000 0.875 84 P HA 0.182 nan 4.420 nan 0.000 0.285 84 P C -1.072 176.229 177.300 0.001 0.000 1.259 84 P CA -0.119 62.989 63.100 0.014 0.000 0.794 84 P CB 0.644 32.396 31.700 0.086 0.000 0.940 85 T N -1.531 112.998 114.554 -0.042 0.000 3.031 85 T HA 0.316 4.654 4.350 -0.020 0.000 0.305 85 T C -0.182 174.488 174.700 -0.050 0.000 0.985 85 T CA -0.618 61.446 62.100 -0.060 0.000 1.008 85 T CB 0.024 68.752 68.868 -0.234 0.000 1.005 85 T HN 0.192 nan 8.240 nan 0.000 0.444 86 T N 4.637 119.160 114.554 -0.051 0.000 2.888 86 T HA 0.405 4.743 4.350 -0.020 0.000 0.301 86 T C 0.080 174.821 174.700 0.069 0.000 1.001 86 T CA -0.348 61.742 62.100 -0.016 0.000 1.147 86 T CB 0.056 68.818 68.868 -0.177 0.000 0.931 86 T HN 0.542 nan 8.240 nan 0.000 0.541 87 L N 2.385 123.645 121.223 0.062 0.000 2.333 87 L HA 0.623 4.951 4.340 -0.020 0.000 0.280 87 L C 0.275 177.206 176.870 0.100 0.000 1.004 87 L CA -1.202 53.668 54.840 0.051 0.000 0.820 87 L CB 1.523 43.521 42.059 -0.101 0.000 1.247 87 L HN 0.697 nan 8.230 nan 0.000 0.416 88 A N 3.731 126.606 122.820 0.092 0.000 2.269 88 A HA 0.563 4.871 4.320 -0.020 0.000 0.302 88 A C -0.311 177.327 177.584 0.091 0.000 1.266 88 A CA -0.332 51.705 52.037 0.001 0.000 0.894 88 A CB 0.203 18.924 19.000 -0.466 0.000 1.147 88 A HN 0.758 nan 8.150 nan 0.000 0.537 89 E N 1.310 121.674 120.200 0.273 0.000 2.238 89 E HA 0.678 5.017 4.350 -0.020 0.000 0.267 89 E C -1.386 175.426 176.600 0.353 0.000 0.887 89 E CA -0.434 56.019 56.400 0.088 0.000 0.769 89 E CB 2.132 31.815 29.700 -0.029 0.000 1.187 89 E HN 0.644 nan 8.360 nan 0.000 0.416 90 F N -1.647 118.407 119.950 0.173 0.000 2.665 90 F HA 0.632 5.146 4.527 -0.021 0.000 0.308 90 F C -0.938 174.953 175.800 0.152 0.000 1.112 90 F CA -0.938 57.183 58.000 0.201 0.000 0.972 90 F CB 1.531 40.699 39.000 0.280 0.000 1.295 90 F HN 0.118 nan 8.300 nan 0.000 0.440 91 S N 2.821 118.722 115.700 0.335 0.000 2.594 91 S HA 0.762 5.220 4.470 -0.020 0.000 0.296 91 S C -0.994 173.809 174.600 0.338 0.000 1.124 91 S CA -0.693 57.671 58.200 0.273 0.000 1.011 91 S CB 1.381 64.694 63.200 0.187 0.000 1.016 91 S HN 0.631 nan 8.310 nan 0.000 0.485 92 L N 2.791 124.193 121.223 0.300 0.000 2.325 92 L HA 0.573 4.901 4.340 -0.020 0.000 0.278 92 L C 0.096 177.068 176.870 0.170 0.000 1.023 92 L CA -1.000 53.995 54.840 0.259 0.000 0.811 92 L CB 0.693 42.928 42.059 0.293 0.000 1.249 92 L HN 0.695 nan 8.230 nan 0.000 0.431 93 N N 1.971 120.750 118.700 0.131 0.000 2.714 93 N HA -0.161 4.567 4.740 -0.020 0.000 0.253 93 N C -0.754 174.785 175.510 0.048 0.000 1.024 93 N CA 0.480 53.575 53.050 0.076 0.000 0.726 93 N CB -0.643 37.876 38.487 0.053 0.000 0.908 93 N HN 0.614 nan 8.380 nan 0.000 0.542 94 Q N 0.334 120.209 119.800 0.125 0.000 2.430 94 Q HA 0.198 4.526 4.340 -0.020 0.000 0.245 94 Q C 0.123 176.239 176.000 0.193 0.000 1.021 94 Q CA -0.502 55.359 55.803 0.097 0.000 0.867 94 Q CB 0.056 28.961 28.738 0.278 0.000 1.210 94 Q HN 0.371 nan 8.270 nan 0.000 0.487 95 Y N 0.855 121.228 120.300 0.123 0.000 3.305 95 Y HA -0.326 4.210 4.550 -0.023 0.000 0.212 95 Y C 1.319 177.276 175.900 0.095 0.000 1.248 95 Y CA 0.894 59.053 58.100 0.099 0.000 1.359 95 Y CB -1.851 36.665 38.460 0.094 0.000 1.407 95 Y HN 0.932 nan 8.280 nan 0.000 0.572 96 G N -1.650 107.235 108.800 0.141 0.000 2.175 96 G HA2 -0.263 3.685 3.960 -0.020 0.000 0.244 96 G HA3 -0.263 3.685 3.960 -0.020 0.000 0.244 96 G C 0.156 175.092 174.900 0.061 0.000 0.982 96 G CA 0.264 45.420 45.100 0.093 0.000 0.641 96 G HN 0.261 nan 8.290 nan 0.000 0.527 97 K N 0.330 120.774 120.400 0.074 0.000 2.400 97 K HA 0.646 4.954 4.320 -0.020 0.000 0.246 97 K C -1.198 175.338 176.600 -0.106 0.000 0.995 97 K CA -0.795 55.448 56.287 -0.074 0.000 0.840 97 K CB 1.654 34.036 32.500 -0.197 0.000 1.293 97 K HN 0.079 nan 8.250 nan 0.000 0.445 98 D N 0.383 120.645 120.400 -0.230 0.000 2.228 98 D HA 0.420 5.048 4.640 -0.020 0.000 0.247 98 D C -0.851 175.186 176.300 -0.439 0.000 0.995 98 D CA -0.080 53.853 54.000 -0.111 0.000 0.903 98 D CB 0.827 41.686 40.800 0.097 0.000 1.205 98 D HN 0.222 nan 8.370 nan 0.000 0.459 99 Y N 0.325 120.705 120.300 0.133 0.000 2.373 99 Y HA 0.454 4.998 4.550 -0.011 0.000 0.336 99 Y C 0.028 175.993 175.900 0.108 0.000 0.979 99 Y CA -1.015 57.148 58.100 0.106 0.000 1.080 99 Y CB 1.445 39.968 38.460 0.105 0.000 1.190 99 Y HN 0.216 nan 8.280 nan 0.000 0.446 100 I N 0.234 120.895 120.570 0.152 0.000 2.785 100 I HA 0.950 5.108 4.170 -0.020 0.000 0.302 100 I C -1.532 174.679 176.117 0.157 0.000 1.069 100 I CA -0.819 60.525 61.300 0.073 0.000 1.045 100 I CB 2.674 40.387 38.000 -0.477 0.000 1.236 100 I HN 0.642 nan 8.210 nan 0.000 0.429 101 D N 3.628 124.206 120.400 0.298 0.000 2.639 101 D HA 0.592 5.220 4.640 -0.020 0.000 0.271 101 D C -1.318 175.237 176.300 0.425 0.000 1.254 101 D CA -0.629 53.574 54.000 0.339 0.000 0.810 101 D CB 1.761 42.834 40.800 0.454 0.000 1.351 101 D HN 0.614 nan 8.370 nan 0.000 0.427 102 I N 0.400 121.192 120.570 0.370 0.000 2.493 102 I HA 0.548 4.706 4.170 -0.020 0.000 0.298 102 I C -0.511 175.797 176.117 0.317 0.000 0.998 102 I CA -0.809 60.685 61.300 0.323 0.000 1.137 102 I CB 1.943 40.119 38.000 0.294 0.000 1.310 102 I HN 0.404 nan 8.210 nan 0.000 0.445 103 S N 3.449 119.277 115.700 0.213 0.000 2.521 103 S HA 0.429 4.887 4.470 -0.020 0.000 0.295 103 S C -0.167 174.493 174.600 0.100 0.000 1.098 103 S CA -0.659 57.641 58.200 0.166 0.000 0.999 103 S CB 1.063 64.264 63.200 0.002 0.000 1.034 103 S HN 0.690 nan 8.310 nan 0.000 0.483 104 N N 3.510 122.255 118.700 0.075 0.000 2.214 104 N HA 0.300 5.028 4.740 -0.020 0.000 0.214 104 N C 1.063 176.417 175.510 -0.259 0.000 1.132 104 N CA 0.033 53.041 53.050 -0.069 0.000 0.856 104 N CB 0.171 38.610 38.487 -0.080 0.000 1.020 104 N HN 0.578 nan 8.380 nan 0.000 0.509 105 I N 0.657 121.147 120.570 -0.134 0.000 2.454 105 I HA -0.192 3.966 4.170 -0.020 0.000 0.254 105 I C 1.278 177.296 176.117 -0.165 0.000 1.156 105 I CA 1.139 62.359 61.300 -0.135 0.000 1.433 105 I CB 0.106 38.050 38.000 -0.093 0.000 1.082 105 I HN 0.053 nan 8.210 nan 0.000 0.432 106 K N 1.459 121.755 120.400 -0.173 0.000 2.576 106 K HA 0.340 4.648 4.320 -0.020 0.000 0.209 106 K C 0.476 177.001 176.600 -0.124 0.000 1.049 106 K CA 0.319 56.509 56.287 -0.161 0.000 1.140 106 K CB 0.280 32.656 32.500 -0.206 0.000 0.871 106 K HN 0.354 nan 8.250 nan 0.000 0.479 107 G N 1.547 110.251 108.800 -0.159 0.000 2.725 107 G HA2 -0.274 3.674 3.960 -0.020 0.000 0.220 107 G HA3 -0.274 3.674 3.960 -0.020 0.000 0.220 107 G C -1.136 173.867 174.900 0.171 0.000 1.357 107 G CA -0.675 44.412 45.100 -0.021 0.000 0.866 107 G HN 0.231 nan 8.290 nan 0.000 0.548 108 F N 1.620 121.682 119.950 0.187 0.000 2.561 108 F HA 0.646 5.160 4.527 -0.021 0.000 0.313 108 F C 0.687 176.598 175.800 0.184 0.000 1.126 108 F CA -0.195 57.939 58.000 0.225 0.000 0.918 108 F CB 1.742 40.968 39.000 0.375 0.000 1.199 108 F HN 0.689 nan 8.300 nan 0.000 0.444 109 N N 3.069 121.644 118.700 -0.208 0.000 2.594 109 N HA 0.189 4.918 4.740 -0.020 0.000 0.237 109 N C -1.121 174.256 175.510 -0.221 0.000 1.057 109 N CA 0.373 53.379 53.050 -0.074 0.000 0.883 109 N CB 0.878 39.359 38.487 -0.010 0.000 1.538 109 N HN 0.237 nan 8.380 nan 0.000 0.451 110 V N 2.755 122.352 119.914 -0.528 0.000 2.709 110 V HA 0.517 4.625 4.120 -0.020 0.000 0.308 110 V C -2.539 173.321 176.094 -0.391 0.000 1.062 110 V CA -1.706 60.459 62.300 -0.225 0.000 0.901 110 V CB 2.772 34.569 31.823 -0.043 0.000 1.003 110 V HN 0.093 nan 8.190 nan 0.000 0.425 111 P HA 0.379 nan 4.420 nan 0.000 0.272 111 P C -1.064 176.388 177.300 0.252 0.000 1.223 111 P CA -0.245 63.030 63.100 0.292 0.000 0.784 111 P CB 0.902 32.851 31.700 0.415 0.000 0.923 112 M N -0.394 119.357 119.600 0.253 0.000 2.520 112 M HA 0.487 4.955 4.480 -0.020 0.000 0.280 112 M C -1.388 175.018 176.300 0.177 0.000 1.232 112 M CA -0.807 54.615 55.300 0.204 0.000 0.892 112 M CB 2.546 35.269 32.600 0.204 0.000 1.728 112 M HN 0.069 nan 8.290 nan 0.000 0.475 113 N N 1.499 120.272 118.700 0.121 0.000 2.321 113 N HA 0.557 5.285 4.740 -0.020 0.000 0.299 113 N C -2.274 173.354 175.510 0.197 0.000 1.048 113 N CA -0.228 52.907 53.050 0.143 0.000 0.836 113 N CB 2.032 40.578 38.487 0.097 0.000 1.269 113 N HN 0.708 nan 8.380 nan 0.000 0.486 114 F N 2.563 122.543 119.950 0.049 0.000 2.500 114 F HA 0.483 5.004 4.527 -0.010 0.000 0.349 114 F C -1.183 174.659 175.800 0.071 0.000 1.127 114 F CA -0.910 57.123 58.000 0.054 0.000 0.998 114 F CB 0.588 39.639 39.000 0.086 0.000 1.237 114 F HN 0.205 nan 8.300 nan 0.000 0.439 115 S N 7.040 122.880 115.700 0.234 0.000 2.548 115 S HA 0.632 5.090 4.470 -0.020 0.000 0.286 115 S C -2.822 171.823 174.600 0.074 0.000 1.098 115 S CA -1.321 56.914 58.200 0.059 0.000 0.930 115 S CB 2.810 66.034 63.200 0.041 0.000 1.070 115 S HN 0.411 nan 8.310 nan 0.000 0.480 116 P HA 0.159 nan 4.420 nan 0.000 0.272 116 P C 0.304 177.476 177.300 -0.215 0.000 1.223 116 P CA -0.166 62.785 63.100 -0.248 0.000 0.784 116 P CB 0.435 31.971 31.700 -0.274 0.000 0.923 117 T N -2.760 111.612 114.554 -0.304 0.000 3.054 117 T HA 0.154 4.493 4.350 -0.020 0.000 0.255 117 T C 0.692 175.265 174.700 -0.211 0.000 1.035 117 T CA 0.020 61.995 62.100 -0.208 0.000 0.941 117 T CB -0.642 68.113 68.868 -0.188 0.000 1.026 117 T HN 0.564 nan 8.240 nan 0.000 0.533 118 T N -0.715 113.678 114.554 -0.267 0.000 2.910 118 T HA 0.669 5.008 4.350 -0.020 0.000 0.287 118 T C -0.260 174.327 174.700 -0.188 0.000 1.050 118 T CA -1.218 60.750 62.100 -0.220 0.000 1.011 118 T CB 1.910 70.624 68.868 -0.258 0.000 1.195 118 T HN 0.156 nan 8.240 nan 0.000 0.540 119 R N -0.521 119.893 120.500 -0.143 0.000 2.615 119 R HA 0.522 4.850 4.340 -0.020 0.000 0.270 119 R C 1.307 177.541 176.300 -0.111 0.000 1.081 119 R CA 0.640 56.673 56.100 -0.111 0.000 1.154 119 R CB 0.231 30.480 30.300 -0.085 0.000 1.063 119 R HN 1.183 nan 8.270 nan 0.000 0.519 120 G N -0.522 108.226 108.800 -0.087 0.000 2.184 120 G HA2 -0.230 3.719 3.960 -0.020 0.000 0.206 120 G HA3 -0.230 3.719 3.960 -0.020 0.000 0.206 120 G C -0.155 174.702 174.900 -0.072 0.000 0.995 120 G CA -0.275 44.779 45.100 -0.075 0.000 0.651 120 G HN 0.863 nan 8.290 nan 0.000 0.511 121 c N -1.109 117.445 118.600 -0.076 0.000 3.295 121 c HA 0.908 5.466 4.570 -0.020 0.000 0.341 121 c C 0.035 174.089 174.090 -0.060 0.000 1.418 121 c CA -0.619 55.672 56.329 -0.064 0.000 1.240 121 c CB 1.222 43.691 42.510 -0.069 0.000 1.562 121 c HN 1.099 nan 8.230 nan 0.000 0.457 122 R N 1.486 121.958 120.500 -0.046 0.000 2.700 122 R HA 0.809 5.137 4.340 -0.020 0.000 0.253 122 R C 0.192 176.464 176.300 -0.046 0.000 1.091 122 R CA 0.140 56.216 56.100 -0.039 0.000 1.104 122 R CB 0.793 31.078 30.300 -0.024 0.000 1.202 122 R HN 1.235 nan 8.270 nan 0.000 0.532 123 G N 0.031 108.812 108.800 -0.032 0.000 2.522 123 G HA2 0.480 4.428 3.960 -0.020 0.000 0.304 123 G HA3 0.480 4.428 3.960 -0.020 0.000 0.304 123 G C -0.981 173.919 174.900 -0.001 0.000 1.210 123 G CA -0.838 44.244 45.100 -0.030 0.000 0.960 123 G HN 0.332 nan 8.290 nan 0.000 0.497 124 V N -0.384 119.547 119.914 0.029 0.000 2.769 124 V HA 0.750 4.858 4.120 -0.020 0.000 0.312 124 V C -0.005 176.169 176.094 0.133 0.000 1.061 124 V CA -0.864 61.484 62.300 0.080 0.000 0.931 124 V CB 1.942 33.828 31.823 0.105 0.000 1.010 124 V HN 0.847 nan 8.190 nan 0.000 0.433 125 R N 1.772 122.349 120.500 0.129 0.000 2.584 125 R HA 0.683 5.011 4.340 -0.020 0.000 0.276 125 R C -1.805 174.592 176.300 0.161 0.000 1.046 125 R CA -0.376 55.812 56.100 0.146 0.000 0.906 125 R CB 1.844 32.211 30.300 0.111 0.000 1.215 125 R HN 0.802 nan 8.270 nan 0.000 0.449 126 c N 4.122 122.849 118.600 0.212 0.000 2.801 126 c HA 0.708 5.267 4.570 -0.020 0.000 0.296 126 c C 0.359 174.643 174.090 0.322 0.000 1.054 126 c CA 0.002 56.484 56.329 0.255 0.000 1.442 126 c CB 0.178 42.887 42.510 0.331 0.000 1.860 126 c HN 0.889 nan 8.230 nan 0.000 0.459 127 A N 3.432 126.388 122.820 0.227 0.000 2.469 127 A HA 0.715 5.024 4.320 -0.020 0.000 0.245 127 A C 1.102 178.795 177.584 0.181 0.000 1.221 127 A CA 0.668 52.842 52.037 0.228 0.000 0.946 127 A CB -0.095 19.001 19.000 0.161 0.000 1.049 127 A HN 1.235 nan 8.150 nan 0.000 0.529 128 A N 0.115 122.994 122.820 0.099 0.000 2.386 128 A HA 0.391 4.699 4.320 -0.020 0.000 0.246 128 A C 0.113 177.685 177.584 -0.019 0.000 1.089 128 A CA 0.109 52.153 52.037 0.012 0.000 0.790 128 A CB 0.038 18.995 19.000 -0.072 0.000 1.042 128 A HN 0.160 nan 8.150 nan 0.000 0.497 129 D N 0.999 121.388 120.400 -0.018 0.000 2.688 129 D HA 0.204 4.833 4.640 -0.020 0.000 0.228 129 D C 0.956 177.203 176.300 -0.090 0.000 1.116 129 D CA 0.064 54.069 54.000 0.008 0.000 1.023 129 D CB -0.657 40.174 40.800 0.052 0.000 1.100 129 D HN 0.422 nan 8.370 nan 0.000 0.487 130 I N 0.509 120.855 120.570 -0.374 0.000 2.286 130 I HA -0.256 3.902 4.170 -0.020 0.000 0.248 130 I C 2.124 178.201 176.117 -0.066 0.000 1.115 130 I CA 0.516 61.570 61.300 -0.411 0.000 1.392 130 I CB 0.181 37.514 38.000 -1.111 0.000 1.065 130 I HN 0.184 nan 8.210 nan 0.000 0.418 131 V N 0.837 120.779 119.914 0.046 0.000 2.343 131 V HA -0.209 3.899 4.120 -0.020 0.000 0.247 131 V C 2.588 178.728 176.094 0.076 0.000 1.051 131 V CA 2.147 64.537 62.300 0.149 0.000 1.036 131 V CB -1.433 30.530 31.823 0.233 0.000 0.654 131 V HN 0.563 nan 8.190 nan 0.000 0.451 132 G N -0.900 107.943 108.800 0.071 0.000 2.422 132 G HA2 -0.203 3.746 3.960 -0.020 0.000 0.218 132 G HA3 -0.203 3.746 3.960 -0.020 0.000 0.218 132 G C 1.413 176.330 174.900 0.028 0.000 1.146 132 G CA 0.466 45.595 45.100 0.047 0.000 0.769 132 G HN 0.495 nan 8.290 nan 0.000 0.547 133 Q N -0.612 119.218 119.800 0.051 0.000 2.360 133 Q HA 0.104 4.432 4.340 -0.020 0.000 0.202 133 Q C 0.984 176.941 176.000 -0.072 0.000 0.915 133 Q CA -0.360 55.483 55.803 0.067 0.000 0.943 133 Q CB -0.329 28.516 28.738 0.179 0.000 1.064 133 Q HN 0.386 nan 8.270 nan 0.000 0.511 134 c N 3.721 122.239 118.600 -0.137 0.000 2.538 134 c HA 0.069 4.627 4.570 -0.020 0.000 0.408 134 c C -1.927 171.859 174.090 -0.507 0.000 1.421 134 c CA -1.091 54.969 56.329 -0.448 0.000 1.642 134 c CB -0.119 42.289 42.510 -0.171 0.000 2.553 134 c HN 0.186 nan 8.230 nan 0.000 0.604 135 P HA 0.095 nan 4.420 nan 0.000 0.265 135 P C 0.311 177.498 177.300 -0.189 0.000 1.187 135 P CA 0.743 63.619 63.100 -0.373 0.000 0.766 135 P CB 0.467 31.995 31.700 -0.287 0.000 0.820 136 A N 4.649 127.410 122.820 -0.099 0.000 1.903 136 A HA -0.273 4.036 4.320 -0.020 0.000 0.219 136 A C 1.772 179.332 177.584 -0.040 0.000 1.191 136 A CA 1.783 53.787 52.037 -0.056 0.000 0.638 136 A CB -0.994 17.992 19.000 -0.023 0.000 0.823 136 A HN 0.551 nan 8.150 nan 0.000 0.451 137 K N -0.703 119.703 120.400 0.009 0.000 2.365 137 K HA 0.112 4.420 4.320 -0.020 0.000 0.199 137 K C 1.308 177.836 176.600 -0.120 0.000 1.045 137 K CA 0.731 57.031 56.287 0.021 0.000 0.962 137 K CB -0.168 32.468 32.500 0.226 0.000 0.759 137 K HN 0.499 nan 8.250 nan 0.000 0.469 138 L N 0.561 121.691 121.223 -0.156 0.000 2.585 138 L HA 0.064 4.392 4.340 -0.020 0.000 0.226 138 L C 0.132 176.936 176.870 -0.111 0.000 1.113 138 L CA 0.008 54.734 54.840 -0.189 0.000 0.876 138 L CB 0.051 41.999 42.059 -0.184 0.000 1.072 138 L HN -0.022 nan 8.230 nan 0.000 0.468 139 K N 1.864 122.207 120.400 -0.096 0.000 2.447 139 K HA 0.230 4.538 4.320 -0.020 0.000 0.281 139 K C 0.229 176.798 176.600 -0.052 0.000 1.031 139 K CA -0.250 56.003 56.287 -0.057 0.000 1.019 139 K CB 0.795 33.263 32.500 -0.053 0.000 0.918 139 K HN 0.045 nan 8.250 nan 0.000 0.476 140 A N 5.443 128.248 122.820 -0.024 0.000 2.276 140 A HA 0.278 4.586 4.320 -0.020 0.000 0.300 140 A C -1.766 175.800 177.584 -0.029 0.000 1.235 140 A CA -1.528 50.490 52.037 -0.033 0.000 0.867 140 A CB 0.450 19.443 19.000 -0.012 0.000 1.137 140 A HN 0.514 nan 8.150 nan 0.000 0.527 141 P HA -0.090 nan 4.420 nan 0.000 0.219 141 P C 1.480 178.761 177.300 -0.031 0.000 1.146 141 P CA 1.654 64.734 63.100 -0.034 0.000 0.808 141 P CB 0.310 31.987 31.700 -0.039 0.000 0.779 142 G N -1.476 107.305 108.800 -0.031 0.000 2.744 142 G HA2 0.356 4.304 3.960 -0.020 0.000 0.211 142 G HA3 0.356 4.304 3.960 -0.020 0.000 0.211 142 G C 0.535 175.420 174.900 -0.025 0.000 1.143 142 G CA 0.443 45.524 45.100 -0.031 0.000 0.788 142 G HN 0.573 nan 8.290 nan 0.000 0.534 143 G N -2.126 106.666 108.800 -0.014 0.000 2.697 143 G HA2 0.543 4.491 3.960 -0.020 0.000 0.684 143 G HA3 0.543 4.491 3.960 -0.020 0.000 0.684 143 G C 0.194 175.110 174.900 0.028 0.000 1.274 143 G CA -0.023 45.076 45.100 -0.002 0.000 0.806 143 G HN 2.015 nan 8.290 nan 0.000 0.644 144 G N -1.239 107.599 108.800 0.063 0.000 2.660 144 G HA2 0.289 4.238 3.960 -0.020 0.000 0.247 144 G HA3 0.289 4.238 3.960 -0.020 0.000 0.247 144 G C 0.199 175.188 174.900 0.149 0.000 1.328 144 G CA 0.469 45.651 45.100 0.137 0.000 0.884 144 G HN 2.472 nan 8.290 nan 0.000 0.531 145 c N 1.687 120.435 118.600 0.247 0.000 2.321 145 c HA 0.640 5.198 4.570 -0.020 0.000 0.323 145 c C 0.320 174.593 174.090 0.304 0.000 1.191 145 c CA -1.322 55.154 56.329 0.246 0.000 1.455 145 c CB -0.855 41.838 42.510 0.304 0.000 2.083 145 c HN 0.694 nan 8.230 nan 0.000 0.442 146 N N 3.755 122.547 118.700 0.153 0.000 2.479 146 N HA 0.129 4.857 4.740 -0.020 0.000 0.257 146 N C -0.031 175.581 175.510 0.170 0.000 1.232 146 N CA 0.370 53.473 53.050 0.089 0.000 0.920 146 N CB 0.871 39.328 38.487 -0.049 0.000 1.105 146 N HN 0.782 nan 8.380 nan 0.000 0.444 147 D N -0.458 119.955 120.400 0.023 0.000 2.357 147 D HA 0.082 4.710 4.640 -0.020 0.000 0.242 147 D C 0.534 176.774 176.300 -0.101 0.000 1.153 147 D CA -0.475 53.488 54.000 -0.061 0.000 0.918 147 D CB 0.859 41.557 40.800 -0.168 0.000 1.181 147 D HN 0.411 nan 8.370 nan 0.000 0.435 148 A N 1.262 123.992 122.820 -0.150 0.000 2.015 148 A HA -0.122 4.186 4.320 -0.020 0.000 0.219 148 A C 2.368 179.869 177.584 -0.138 0.000 1.163 148 A CA 1.161 52.976 52.037 -0.370 0.000 0.646 148 A CB -0.983 17.495 19.000 -0.870 0.000 0.806 148 A HN 0.781 nan 8.150 nan 0.000 0.448 149 c N -0.929 117.681 118.600 0.017 0.000 2.436 149 c HA -0.112 4.446 4.570 -0.020 0.000 0.277 149 c C 2.861 176.979 174.090 0.047 0.000 1.241 149 c CA 2.105 58.516 56.329 0.137 0.000 1.721 149 c CB -1.462 41.120 42.510 0.121 0.000 2.043 149 c HN 0.581 nan 8.230 nan 0.000 0.472 150 T N 0.613 115.146 114.554 -0.035 0.000 2.699 150 T HA -0.170 4.168 4.350 -0.020 0.000 0.268 150 T C 1.745 176.364 174.700 -0.135 0.000 1.036 150 T CA 2.149 64.205 62.100 -0.073 0.000 1.147 150 T CB -0.324 68.492 68.868 -0.088 0.000 0.862 150 T HN 0.489 nan 8.240 nan 0.000 0.446 151 V N -0.210 119.554 119.914 -0.251 0.000 2.346 151 V HA 0.006 4.114 4.120 -0.020 0.000 0.244 151 V C 1.804 177.570 176.094 -0.546 0.000 1.037 151 V CA 1.551 63.532 62.300 -0.532 0.000 1.029 151 V CB -0.465 30.810 31.823 -0.913 0.000 0.663 151 V HN 0.419 nan 8.190 nan 0.000 0.454 152 F N -1.508 118.454 119.950 0.021 0.000 2.727 152 F HA 0.320 4.834 4.527 -0.020 0.000 0.302 152 F C 1.076 176.963 175.800 0.145 0.000 1.107 152 F CA -0.443 57.633 58.000 0.126 0.000 1.277 152 F CB 0.099 39.271 39.000 0.286 0.000 1.079 152 F HN -0.022 nan 8.300 nan 0.000 0.594 153 Q N 1.498 121.464 119.800 0.276 0.000 2.463 153 Q HA -0.175 4.153 4.340 -0.020 0.000 0.299 153 Q C 0.148 176.253 176.000 0.175 0.000 1.353 153 Q CA 1.146 57.055 55.803 0.176 0.000 0.828 153 Q CB -2.467 26.332 28.738 0.101 0.000 1.157 153 Q HN 0.520 nan 8.270 nan 0.000 0.436 154 T N -5.046 109.640 114.554 0.219 0.000 2.945 154 T HA 0.510 4.848 4.350 -0.020 0.000 0.286 154 T C 1.080 175.810 174.700 0.051 0.000 1.025 154 T CA -0.019 62.132 62.100 0.085 0.000 1.039 154 T CB 2.125 70.963 68.868 -0.048 0.000 1.068 154 T HN 0.055 nan 8.240 nan 0.000 0.497 155 S N 0.016 115.719 115.700 0.005 0.000 2.383 155 S HA -0.158 4.300 4.470 -0.020 0.000 0.229 155 S C 1.836 176.433 174.600 -0.005 0.000 1.030 155 S CA 1.815 60.020 58.200 0.008 0.000 1.002 155 S CB -0.648 62.548 63.200 -0.005 0.000 0.829 155 S HN 0.867 nan 8.310 nan 0.000 0.467 156 E N -0.107 120.036 120.200 -0.095 0.000 2.047 156 E HA -0.096 4.242 4.350 -0.020 0.000 0.191 156 E C 1.582 178.165 176.600 -0.028 0.000 0.987 156 E CA 1.573 57.894 56.400 -0.132 0.000 0.799 156 E CB -0.393 29.126 29.700 -0.303 0.000 0.752 156 E HN 0.687 nan 8.360 nan 0.000 0.449 157 Y N -0.947 119.410 120.300 0.095 0.000 2.337 157 Y HA -0.028 4.510 4.550 -0.020 0.000 0.293 157 Y C 2.349 178.319 175.900 0.117 0.000 1.123 157 Y CA 0.515 58.691 58.100 0.127 0.000 1.201 157 Y CB -0.447 38.114 38.460 0.169 0.000 1.011 157 Y HN 0.189 nan 8.280 nan 0.000 0.545 158 c N -2.242 116.498 118.600 0.233 0.000 2.696 158 c HA 0.185 4.743 4.570 -0.020 0.000 0.264 158 c C 1.648 175.805 174.090 0.112 0.000 1.288 158 c CA -0.264 56.155 56.329 0.150 0.000 1.717 158 c CB -1.469 41.109 42.510 0.114 0.000 1.893 158 c HN 0.743 nan 8.230 nan 0.000 0.577 159 C N 1.774 121.146 119.300 0.120 0.000 4.365 159 C HA -0.226 4.222 4.460 -0.020 0.000 0.299 159 C C 1.714 176.741 174.990 0.061 0.000 1.409 159 C CA 0.999 60.078 59.018 0.101 0.000 2.007 159 C CB -2.822 24.992 27.740 0.124 0.000 1.264 159 C HN 0.750 nan 8.230 nan 0.000 0.777 160 T N 0.623 115.207 114.554 0.050 0.000 2.699 160 T HA -0.226 4.112 4.350 -0.020 0.000 0.268 160 T C 1.671 176.387 174.700 0.026 0.000 1.036 160 T CA 2.622 64.742 62.100 0.034 0.000 1.147 160 T CB -0.289 68.597 68.868 0.031 0.000 0.862 160 T HN 1.038 nan 8.240 nan 0.000 0.446 161 T N -1.551 113.019 114.554 0.026 0.000 3.107 161 T HA 0.415 4.753 4.350 -0.020 0.000 0.249 161 T C 1.777 176.492 174.700 0.024 0.000 1.096 161 T CA 0.740 62.853 62.100 0.021 0.000 1.012 161 T CB -0.046 68.832 68.868 0.017 0.000 0.977 161 T HN 0.557 nan 8.240 nan 0.000 0.527 162 G N 1.584 110.404 108.800 0.033 0.000 2.162 162 G HA2 -0.214 3.735 3.960 -0.020 0.000 0.260 162 G HA3 -0.214 3.735 3.960 -0.020 0.000 0.260 162 G C -0.051 174.877 174.900 0.046 0.000 0.976 162 G CA 0.031 45.153 45.100 0.036 0.000 0.655 162 G HN 0.561 nan 8.290 nan 0.000 0.533 163 K N 0.806 121.234 120.400 0.047 0.000 2.464 163 K HA 0.605 4.913 4.320 -0.020 0.000 0.252 163 K C 0.259 176.896 176.600 0.061 0.000 1.000 163 K CA 0.166 56.483 56.287 0.050 0.000 0.951 163 K CB 0.782 33.300 32.500 0.030 0.000 1.183 163 K HN 0.826 nan 8.250 nan 0.000 0.445 164 C N -1.106 118.256 119.300 0.103 0.000 3.241 164 C HA 0.929 5.377 4.460 -0.020 0.000 0.312 164 C C 0.473 175.549 174.990 0.144 0.000 1.350 164 C CA -0.949 58.133 59.018 0.107 0.000 1.415 164 C CB 1.354 29.185 27.740 0.152 0.000 1.770 164 C HN 0.701 nan 8.230 nan 0.000 0.466 165 G N 0.258 109.076 108.800 0.031 0.000 2.667 165 G HA2 0.864 4.812 3.960 -0.020 0.000 0.310 165 G HA3 0.864 4.812 3.960 -0.020 0.000 0.310 165 G C -2.952 171.685 174.900 -0.438 0.000 1.259 165 G CA -1.388 43.682 45.100 -0.050 0.000 1.019 165 G HN 0.801 nan 8.290 nan 0.000 0.496 166 P HA 0.247 nan 4.420 nan 0.000 0.270 166 P C -0.089 177.039 177.300 -0.286 0.000 1.223 166 P CA 0.147 62.812 63.100 -0.724 0.000 0.785 166 P CB 1.097 32.608 31.700 -0.314 0.000 0.923 167 T N -3.668 110.794 114.554 -0.152 0.000 2.865 167 T HA 0.262 4.600 4.350 -0.020 0.000 0.294 167 T C 1.002 175.709 174.700 0.010 0.000 1.119 167 T CA -0.664 61.440 62.100 0.006 0.000 1.007 167 T CB 1.602 70.614 68.868 0.240 0.000 1.225 167 T HN 0.396 nan 8.240 nan 0.000 0.515 168 E N -0.528 119.632 120.200 -0.067 0.000 2.118 168 E HA -0.172 4.166 4.350 -0.020 0.000 0.195 168 E C 1.103 177.677 176.600 -0.043 0.000 0.992 168 E CA 1.555 57.876 56.400 -0.131 0.000 0.804 168 E CB -0.228 29.294 29.700 -0.296 0.000 0.741 168 E HN 0.703 nan 8.360 nan 0.000 0.458 169 Y N 0.461 120.837 120.300 0.125 0.000 2.163 169 Y HA -0.180 4.357 4.550 -0.020 0.000 0.288 169 Y C 2.904 179.012 175.900 0.346 0.000 1.136 169 Y CA 1.314 59.522 58.100 0.180 0.000 1.147 169 Y CB -0.918 37.586 38.460 0.074 0.000 0.987 169 Y HN 0.158 nan 8.280 nan 0.000 0.509 170 S N 0.402 116.353 115.700 0.418 0.000 2.382 170 S HA -0.204 4.254 4.470 -0.020 0.000 0.228 170 S C 1.994 176.800 174.600 0.344 0.000 1.027 170 S CA 1.112 59.556 58.200 0.407 0.000 0.991 170 S CB -0.473 62.868 63.200 0.234 0.000 0.823 170 S HN 0.418 nan 8.310 nan 0.000 0.469 171 R N -0.254 120.376 120.500 0.216 0.000 2.148 171 R HA 0.025 4.353 4.340 -0.020 0.000 0.227 171 R C 2.100 178.483 176.300 0.137 0.000 1.103 171 R CA 1.348 57.535 56.100 0.145 0.000 0.983 171 R CB -0.540 29.807 30.300 0.079 0.000 0.874 171 R HN 0.602 nan 8.270 nan 0.000 0.451 172 F N 0.882 120.868 119.950 0.059 0.000 2.075 172 F HA -0.195 4.321 4.527 -0.018 0.000 0.297 172 F C 1.643 177.394 175.800 -0.081 0.000 1.113 172 F CA 1.395 59.359 58.000 -0.059 0.000 1.218 172 F CB -0.501 38.410 39.000 -0.149 0.000 0.984 172 F HN -0.178 nan 8.300 nan 0.000 0.472 173 F N 0.783 120.582 119.950 -0.252 0.000 2.134 173 F HA -0.141 4.373 4.527 -0.020 0.000 0.299 173 F C 2.420 178.087 175.800 -0.222 0.000 1.097 173 F CA 1.818 59.621 58.000 -0.328 0.000 1.264 173 F CB -0.833 38.174 39.000 0.013 0.000 1.001 173 F HN -0.050 nan 8.300 nan 0.000 0.479 174 K N 0.650 121.107 120.400 0.094 0.000 2.097 174 K HA -0.121 4.187 4.320 -0.020 0.000 0.205 174 K C 2.172 178.756 176.600 -0.027 0.000 1.050 174 K CA 1.045 57.369 56.287 0.060 0.000 0.938 174 K CB -0.233 32.333 32.500 0.109 0.000 0.718 174 K HN 0.083 nan 8.250 nan 0.000 0.442 175 R N -0.183 120.268 120.500 -0.082 0.000 2.066 175 R HA -0.042 4.286 4.340 -0.020 0.000 0.232 175 R C 1.862 178.076 176.300 -0.144 0.000 1.131 175 R CA 1.246 57.290 56.100 -0.093 0.000 0.955 175 R CB -0.197 30.054 30.300 -0.081 0.000 0.851 175 R HN 0.155 nan 8.270 nan 0.000 0.432 176 L N -0.119 120.931 121.223 -0.289 0.000 2.093 176 L HA -0.070 4.258 4.340 -0.020 0.000 0.208 176 L C 0.578 177.359 176.870 -0.149 0.000 1.085 176 L CA 0.972 55.643 54.840 -0.281 0.000 0.755 176 L CB -0.151 41.588 42.059 -0.533 0.000 0.904 176 L HN 0.338 nan 8.230 nan 0.000 0.435 177 c N -0.033 118.507 118.600 -0.100 0.000 3.164 177 c HA 0.263 4.821 4.570 -0.020 0.000 0.250 177 c C -1.108 172.993 174.090 0.017 0.000 1.151 177 c CA -0.783 55.545 56.329 -0.002 0.000 1.449 177 c CB 0.865 43.414 42.510 0.066 0.000 1.825 177 c HN 0.130 nan 8.230 nan 0.000 0.478 178 P HA -0.114 nan 4.420 nan 0.000 0.220 178 P C 0.854 178.149 177.300 -0.009 0.000 1.148 178 P CA 1.472 64.571 63.100 -0.001 0.000 0.803 178 P CB 0.264 31.961 31.700 -0.006 0.000 0.782 179 D N -1.278 119.129 120.400 0.012 0.000 2.325 179 D HA 0.219 4.847 4.640 -0.020 0.000 0.225 179 D C 0.009 176.324 176.300 0.026 0.000 1.096 179 D CA -0.146 53.858 54.000 0.008 0.000 0.844 179 D CB -0.235 40.586 40.800 0.036 0.000 0.925 179 D HN -0.012 nan 8.370 nan 0.000 0.513 180 A N -0.396 122.449 122.820 0.042 0.000 2.401 180 A HA 0.561 4.869 4.320 -0.020 0.000 0.310 180 A C -0.755 176.862 177.584 0.056 0.000 1.075 180 A CA -0.675 51.427 52.037 0.109 0.000 0.746 180 A CB 0.574 19.688 19.000 0.189 0.000 1.277 180 A HN 0.046 nan 8.150 nan 0.000 0.425 181 F N 1.548 121.524 119.950 0.043 0.000 2.578 181 F HA 0.157 4.671 4.527 -0.021 0.000 0.376 181 F C 1.812 177.625 175.800 0.022 0.000 1.085 181 F CA 1.420 59.422 58.000 0.004 0.000 1.260 181 F CB 1.029 40.005 39.000 -0.039 0.000 1.095 181 F HN 0.635 nan 8.300 nan 0.000 0.573 182 S N 2.548 118.379 115.700 0.218 0.000 2.505 182 S HA 0.201 4.659 4.470 -0.020 0.000 0.216 182 S C -0.426 174.371 174.600 0.329 0.000 1.018 182 S CA 0.017 58.364 58.200 0.245 0.000 0.911 182 S CB -0.176 63.218 63.200 0.323 0.000 0.818 182 S HN 0.639 nan 8.310 nan 0.000 0.497 183 Y N -2.958 117.430 120.300 0.146 0.000 2.725 183 Y HA 0.677 5.216 4.550 -0.018 0.000 0.333 183 Y C 0.520 176.510 175.900 0.151 0.000 1.242 183 Y CA -1.482 56.694 58.100 0.128 0.000 1.059 183 Y CB 0.593 39.143 38.460 0.149 0.000 1.306 183 Y HN -0.264 nan 8.280 nan 0.000 0.454 184 V N 1.200 121.147 119.914 0.055 0.000 2.343 184 V HA -0.220 3.888 4.120 -0.020 0.000 0.247 184 V C 1.527 177.516 176.094 -0.174 0.000 1.051 184 V CA 2.249 64.517 62.300 -0.054 0.000 1.036 184 V CB -0.532 31.305 31.823 0.023 0.000 0.654 184 V HN 0.758 nan 8.190 nan 0.000 0.451 185 L N -0.021 120.979 121.223 -0.372 0.000 2.728 185 L HA 0.252 4.581 4.340 -0.020 0.000 0.235 185 L C 0.420 176.911 176.870 -0.631 0.000 1.197 185 L CA -0.329 54.322 54.840 -0.315 0.000 0.992 185 L CB -0.205 41.857 42.059 0.005 0.000 1.263 185 L HN 0.246 nan 8.230 nan 0.000 0.484 186 D N 2.047 121.862 120.400 -0.975 0.000 2.400 186 D HA -0.071 4.557 4.640 -0.020 0.000 0.238 186 D C 0.379 176.547 176.300 -0.220 0.000 1.157 186 D CA 0.165 53.799 54.000 -0.610 0.000 0.889 186 D CB 0.841 41.421 40.800 -0.366 0.000 1.199 186 D HN -0.026 nan 8.370 nan 0.000 0.436 187 K N 3.349 123.671 120.400 -0.130 0.000 2.466 187 K HA 0.059 4.367 4.320 -0.020 0.000 0.278 187 K C -2.238 174.216 176.600 -0.242 0.000 1.048 187 K CA -0.930 55.293 56.287 -0.108 0.000 1.088 187 K CB 0.242 32.707 32.500 -0.059 0.000 0.884 187 K HN 0.192 nan 8.250 nan 0.000 0.478 188 P HA -0.012 nan 4.420 nan 0.000 0.268 188 P C -0.449 176.646 177.300 -0.342 0.000 1.205 188 P CA -0.041 62.887 63.100 -0.286 0.000 0.771 188 P CB 0.790 32.540 31.700 0.083 0.000 0.858 189 T N -2.430 111.784 114.554 -0.567 0.000 3.266 189 T HA 0.161 4.499 4.350 -0.020 0.000 0.278 189 T C 0.251 174.944 174.700 -0.012 0.000 1.010 189 T CA -0.387 61.557 62.100 -0.259 0.000 0.909 189 T CB -0.894 67.793 68.868 -0.302 0.000 1.122 189 T HN 0.154 nan 8.240 nan 0.000 0.536 190 T N 2.439 117.069 114.554 0.126 0.000 2.884 190 T HA 0.443 4.781 4.350 -0.020 0.000 0.298 190 T C 0.135 174.931 174.700 0.160 0.000 0.998 190 T CA -0.293 61.950 62.100 0.237 0.000 1.124 190 T CB 1.246 70.303 68.868 0.315 0.000 0.931 190 T HN 0.176 nan 8.240 nan 0.000 0.531 191 V N 3.819 123.811 119.914 0.129 0.000 2.427 191 V HA 0.324 4.433 4.120 -0.020 0.000 0.286 191 V C 0.564 176.689 176.094 0.051 0.000 1.034 191 V CA -0.764 61.575 62.300 0.064 0.000 0.893 191 V CB 1.799 33.620 31.823 -0.002 0.000 0.982 191 V HN 0.958 nan 8.190 nan 0.000 0.452 192 T N 4.150 118.708 114.554 0.006 0.000 2.743 192 T HA 0.384 4.722 4.350 -0.020 0.000 0.293 192 T C -0.181 174.421 174.700 -0.163 0.000 0.945 192 T CA -0.158 61.837 62.100 -0.174 0.000 1.030 192 T CB 0.432 69.245 68.868 -0.093 0.000 0.912 192 T HN 0.732 nan 8.240 nan 0.000 0.483 193 c N 4.930 123.401 118.600 -0.214 0.000 2.562 193 c HA 0.598 5.157 4.570 -0.020 0.000 0.332 193 c C -2.206 171.798 174.090 -0.142 0.000 1.201 193 c CA -1.876 54.378 56.329 -0.126 0.000 1.803 193 c CB 1.396 43.885 42.510 -0.036 0.000 2.328 193 c HN 0.597 nan 8.230 nan 0.000 0.500 194 P HA 0.145 nan 4.420 nan 0.000 0.267 194 P C 0.043 177.299 177.300 -0.074 0.000 1.200 194 P CA 0.603 63.650 63.100 -0.089 0.000 0.772 194 P CB 0.269 31.916 31.700 -0.088 0.000 0.855 195 G N 1.324 110.096 108.800 -0.047 0.000 2.414 195 G HA2 0.189 4.137 3.960 -0.020 0.000 0.236 195 G HA3 0.189 4.137 3.960 -0.020 0.000 0.236 195 G C 0.155 175.043 174.900 -0.019 0.000 1.293 195 G CA 0.016 45.108 45.100 -0.013 0.000 0.869 195 G HN 0.562 nan 8.290 nan 0.000 0.556 196 S N -0.184 115.521 115.700 0.008 0.000 3.672 196 S HA -0.193 4.265 4.470 -0.020 0.000 0.319 196 S C 1.028 175.571 174.600 -0.096 0.000 1.151 196 S CA 0.722 58.914 58.200 -0.013 0.000 0.911 196 S CB -1.727 61.463 63.200 -0.017 0.000 0.939 196 S HN 0.931 nan 8.310 nan 0.000 0.524 197 S N 2.087 117.697 115.700 -0.150 0.000 2.589 197 S HA 0.395 4.854 4.470 -0.020 0.000 0.265 197 S C 0.657 174.892 174.600 -0.608 0.000 1.342 197 S CA -0.503 57.456 58.200 -0.402 0.000 1.005 197 S CB 0.383 63.257 63.200 -0.543 0.000 0.909 197 S HN 0.502 nan 8.310 nan 0.000 0.555 198 N N -0.269 117.961 118.700 -0.783 0.000 2.402 198 N HA 0.596 5.324 4.740 -0.020 0.000 0.294 198 N C -1.460 173.372 175.510 -1.130 0.000 1.203 198 N CA -0.329 52.254 53.050 -0.779 0.000 0.838 198 N CB 1.082 39.329 38.487 -0.401 0.000 1.306 198 N HN 0.515 nan 8.380 nan 0.000 0.510 199 Y N -0.693 119.276 120.300 -0.552 0.000 2.615 199 Y HA 0.487 5.024 4.550 -0.021 0.000 0.341 199 Y C -0.078 175.672 175.900 -0.250 0.000 1.089 199 Y CA -0.984 56.856 58.100 -0.433 0.000 1.049 199 Y CB 1.955 40.063 38.460 -0.587 0.000 1.296 199 Y HN 0.233 nan 8.280 nan 0.000 0.470 200 R N 1.002 121.562 120.500 0.100 0.000 2.532 200 R HA 0.778 5.106 4.340 -0.020 0.000 0.297 200 R C -2.321 174.056 176.300 0.128 0.000 0.984 200 R CA -0.652 55.486 56.100 0.062 0.000 0.884 200 R CB 1.652 31.957 30.300 0.007 0.000 1.182 200 R HN 0.567 nan 8.270 nan 0.000 0.442 201 V N 3.713 123.623 119.914 -0.006 0.000 2.347 201 V HA 0.368 4.476 4.120 -0.020 0.000 0.280 201 V C -0.365 175.525 176.094 -0.340 0.000 1.021 201 V CA -0.459 61.738 62.300 -0.172 0.000 0.847 201 V CB 1.763 33.377 31.823 -0.347 0.000 0.990 201 V HN 0.791 nan 8.190 nan 0.000 0.444 202 T N 5.933 120.328 114.554 -0.265 0.000 2.770 202 T HA 0.586 4.924 4.350 -0.020 0.000 0.283 202 T C -0.458 174.102 174.700 -0.233 0.000 0.988 202 T CA -0.192 61.769 62.100 -0.233 0.000 0.957 202 T CB 0.447 69.279 68.868 -0.060 0.000 0.930 202 T HN 0.245 nan 8.240 nan 0.000 0.443 203 F N 1.060 121.029 119.950 0.030 0.000 2.412 203 F HA 0.320 4.837 4.527 -0.017 0.000 0.348 203 F C 1.299 177.098 175.800 -0.001 0.000 1.102 203 F CA -1.334 56.677 58.000 0.018 0.000 1.196 203 F CB -0.025 38.974 39.000 -0.002 0.000 1.144 203 F HN 0.672 nan 8.300 nan 0.000 0.541 204 c N 3.376 122.107 118.600 0.218 0.000 3.896 204 c HA -0.137 4.421 4.570 -0.020 0.000 0.300 204 c C -0.760 173.388 174.090 0.096 0.000 1.322 204 c CA -0.590 55.819 56.329 0.133 0.000 2.130 204 c CB -2.296 40.240 42.510 0.043 0.000 1.363 204 c HN 0.702 nan 8.230 nan 0.000 0.642 205 P HA -0.082 nan 4.420 nan 0.000 0.220 205 P C 0.858 178.196 177.300 0.063 0.000 1.148 205 P CA 2.498 65.641 63.100 0.071 0.000 0.803 205 P CB 0.031 31.777 31.700 0.077 0.000 0.782 206 T N 0.000 114.601 114.554 0.078 0.000 3.816 206 T HA 0.000 4.338 4.350 -0.020 0.000 0.228 206 T CA 0.000 62.140 62.100 0.067 0.000 1.349 206 T CB 0.000 68.910 68.868 0.070 0.000 0.612 206 T HN 0.000 nan 8.240 nan 0.000 0.658