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 2wbz_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 0.000 177.651 177.584 0.112 0.000 1.274 1 A CA 0.000 52.088 52.037 0.085 0.000 0.836 1 A CB 0.000 19.115 19.000 0.192 0.000 0.831 2 T N -0.727 113.820 114.554 -0.011 0.000 2.875 2 T HA 0.776 5.115 4.350 -0.018 0.000 0.284 2 T C -0.770 173.893 174.700 -0.062 0.000 0.995 2 T CA -0.324 61.779 62.100 0.005 0.000 1.060 2 T CB 0.519 69.350 68.868 -0.061 0.000 0.967 2 T HN 0.540 nan 8.240 nan 0.000 0.476 3 F N 1.072 120.942 119.950 -0.134 0.000 2.460 3 F HA 0.417 4.936 4.527 -0.014 0.000 0.341 3 F C 0.432 176.122 175.800 -0.185 0.000 1.130 3 F CA -1.079 56.838 58.000 -0.139 0.000 0.962 3 F CB 1.983 40.837 39.000 -0.244 0.000 1.171 3 F HN 0.727 nan 8.300 nan 0.000 0.436 4 E N 4.694 124.891 120.200 -0.006 0.000 2.167 4 E HA 0.460 4.799 4.350 -0.018 0.000 0.284 4 E C -0.973 175.606 176.600 -0.034 0.000 1.016 4 E CA -0.315 56.064 56.400 -0.035 0.000 0.817 4 E CB 0.767 30.447 29.700 -0.035 0.000 1.080 4 E HN 0.553 nan 8.360 nan 0.000 0.397 5 I N 5.095 125.644 120.570 -0.035 0.000 2.330 5 I HA 0.243 4.402 4.170 -0.018 0.000 0.289 5 I C -0.777 175.347 176.117 0.011 0.000 1.001 5 I CA -0.875 60.395 61.300 -0.051 0.000 1.193 5 I CB 1.576 39.599 38.000 0.037 0.000 1.345 5 I HN 0.252 nan 8.210 nan 0.000 0.461 6 V N 5.306 125.166 119.914 -0.090 0.000 2.448 6 V HA 0.302 4.411 4.120 -0.018 0.000 0.295 6 V C -0.158 175.954 176.094 0.029 0.000 1.025 6 V CA -0.758 61.533 62.300 -0.015 0.000 0.859 6 V CB 1.881 33.684 31.823 -0.034 0.000 0.988 6 V HN 0.660 nan 8.190 nan 0.000 0.431 7 N N 3.711 122.478 118.700 0.112 0.000 2.500 7 N HA 0.232 4.962 4.740 -0.018 0.000 0.236 7 N C 0.638 176.165 175.510 0.029 0.000 1.022 7 N CA -0.167 52.976 53.050 0.155 0.000 0.935 7 N CB 0.594 39.136 38.487 0.092 0.000 1.147 7 N HN 0.605 nan 8.380 nan 0.000 0.512 8 R N 2.331 122.846 120.500 0.025 0.000 2.317 8 R HA 0.241 4.570 4.340 -0.018 0.000 0.208 8 R C -0.177 176.075 176.300 -0.080 0.000 0.914 8 R CA -0.223 55.866 56.100 -0.019 0.000 1.060 8 R CB -0.177 30.125 30.300 0.003 0.000 1.015 8 R HN 0.524 nan 8.270 nan 0.000 0.498 9 c N 0.632 119.126 118.600 -0.177 0.000 2.689 9 c HA 0.030 4.589 4.570 -0.018 0.000 0.409 9 c C 2.155 176.027 174.090 -0.363 0.000 1.293 9 c CA -0.246 55.823 56.329 -0.433 0.000 2.136 9 c CB 1.378 43.236 42.510 -1.088 0.000 2.719 9 c HN 0.551 nan 8.230 nan 0.000 0.644 10 S N 0.063 115.589 115.700 -0.291 0.000 2.515 10 S HA -0.028 4.431 4.470 -0.018 0.000 0.231 10 S C 0.060 174.646 174.600 -0.024 0.000 0.987 10 S CA 0.428 58.576 58.200 -0.087 0.000 0.936 10 S CB -0.485 62.737 63.200 0.037 0.000 0.766 10 S HN 0.821 nan 8.310 nan 0.000 0.528 11 Y N -0.205 120.096 120.300 0.003 0.000 2.528 11 Y HA 0.751 5.290 4.550 -0.018 0.000 0.335 11 Y C 0.101 175.961 175.900 -0.067 0.000 1.093 11 Y CA -1.532 56.560 58.100 -0.014 0.000 1.134 11 Y CB 0.031 38.499 38.460 0.013 0.000 1.253 11 Y HN -0.236 nan 8.280 nan 0.000 0.478 12 T N 2.990 117.578 114.554 0.057 0.000 2.930 12 T HA 0.425 4.764 4.350 -0.018 0.000 0.306 12 T C -0.071 174.539 174.700 -0.151 0.000 1.045 12 T CA -0.279 61.696 62.100 -0.208 0.000 1.134 12 T CB 0.400 69.019 68.868 -0.414 0.000 0.961 12 T HN 0.788 nan 8.240 nan 0.000 0.545 13 V N 0.170 119.887 119.914 -0.328 0.000 3.001 13 V HA 0.668 4.778 4.120 -0.018 0.000 0.314 13 V C -1.248 174.627 176.094 -0.365 0.000 1.099 13 V CA -1.331 60.864 62.300 -0.176 0.000 0.989 13 V CB 2.209 33.890 31.823 -0.236 0.000 1.040 13 V HN 0.905 nan 8.190 nan 0.000 0.434 14 W N 2.255 123.489 121.300 -0.111 0.000 2.299 14 W HA 0.724 5.373 4.660 -0.018 0.000 0.319 14 W C 0.391 176.804 176.519 -0.177 0.000 1.008 14 W CA -0.353 56.927 57.345 -0.109 0.000 1.384 14 W CB 1.748 31.210 29.460 0.005 0.000 1.220 14 W HN 1.028 nan 8.180 nan 0.000 0.402 15 A N 2.900 125.711 122.820 -0.015 0.000 2.445 15 A HA 0.652 4.961 4.320 -0.018 0.000 0.242 15 A C -0.112 177.437 177.584 -0.059 0.000 1.075 15 A CA 0.085 52.166 52.037 0.073 0.000 0.777 15 A CB 0.513 19.768 19.000 0.425 0.000 1.013 15 A HN 0.659 nan 8.150 nan 0.000 0.493 16 A N 0.352 122.989 122.820 -0.305 0.000 2.475 16 A HA 0.833 5.142 4.320 -0.018 0.000 0.301 16 A C -0.394 176.852 177.584 -0.563 0.000 1.059 16 A CA 0.072 51.707 52.037 -0.670 0.000 0.710 16 A CB 1.516 19.494 19.000 -1.704 0.000 1.288 16 A HN 2.475 nan 8.150 nan 0.000 0.408 17 A N 0.780 123.442 122.820 -0.264 0.000 2.429 17 A HA 0.852 5.161 4.320 -0.018 0.000 0.289 17 A C -0.533 177.113 177.584 0.103 0.000 1.043 17 A CA 0.146 52.163 52.037 -0.033 0.000 0.722 17 A CB 1.267 20.222 19.000 -0.076 0.000 1.243 17 A HN 2.062 nan 8.150 nan 0.000 0.415 18 S N 1.027 116.905 115.700 0.297 0.000 2.570 18 S HA 0.583 5.042 4.470 -0.018 0.000 0.270 18 S C -0.262 174.457 174.600 0.198 0.000 1.149 18 S CA -0.099 58.244 58.200 0.238 0.000 0.837 18 S CB 1.295 64.700 63.200 0.343 0.000 1.124 18 S HN 0.972 nan 8.310 nan 0.000 0.465 19 K N 1.401 121.794 120.400 -0.012 0.000 2.455 19 K HA 0.547 4.856 4.320 -0.018 0.000 0.206 19 K C 1.116 177.516 176.600 -0.334 0.000 1.027 19 K CA 0.178 56.446 56.287 -0.032 0.000 1.113 19 K CB 0.363 32.849 32.500 -0.022 0.000 0.850 19 K HN 1.156 nan 8.250 nan 0.000 0.503 20 G N 2.541 110.777 108.800 -0.940 0.000 2.420 20 G HA2 -0.326 3.623 3.960 -0.018 0.000 0.221 20 G HA3 -0.326 3.623 3.960 -0.018 0.000 0.221 20 G C 0.504 175.053 174.900 -0.585 0.000 1.117 20 G CA 0.400 44.644 45.100 -1.428 0.000 0.657 20 G HN 0.575 nan 8.290 nan 0.000 0.512 21 D N 0.743 120.951 120.400 -0.321 0.000 2.431 21 D HA 0.670 5.299 4.640 -0.018 0.000 0.213 21 D C 0.642 176.869 176.300 -0.121 0.000 1.130 21 D CA 1.026 54.919 54.000 -0.178 0.000 0.834 21 D CB 0.333 41.063 40.800 -0.116 0.000 0.985 21 D HN 1.589 nan 8.370 nan 0.000 0.504 22 A N -0.232 122.512 122.820 -0.127 0.000 2.599 22 A HA 0.675 4.984 4.320 -0.018 0.000 0.294 22 A C -0.917 176.641 177.584 -0.043 0.000 1.055 22 A CA -0.538 51.461 52.037 -0.064 0.000 0.683 22 A CB 0.718 19.692 19.000 -0.042 0.000 1.278 22 A HN 0.366 nan 8.150 nan 0.000 0.412 23 A N 0.680 123.494 122.820 -0.009 0.000 2.425 23 A HA 0.597 4.906 4.320 -0.018 0.000 0.242 23 A C -0.151 177.445 177.584 0.022 0.000 1.077 23 A CA 0.100 52.149 52.037 0.021 0.000 0.781 23 A CB -0.150 18.868 19.000 0.030 0.000 1.020 23 A HN 0.987 nan 8.150 nan 0.000 0.494 24 L N 2.207 123.448 121.223 0.031 0.000 2.282 24 L HA 0.296 4.625 4.340 -0.018 0.000 0.288 24 L C 0.821 177.688 176.870 -0.005 0.000 1.033 24 L CA -0.369 54.476 54.840 0.008 0.000 0.807 24 L CB 0.871 42.928 42.059 -0.003 0.000 1.209 24 L HN 1.080 nan 8.230 nan 0.000 0.423 25 D N 2.416 122.812 120.400 -0.006 0.000 3.321 25 D HA -0.330 4.299 4.640 -0.018 0.000 0.178 25 D C 1.052 177.407 176.300 0.092 0.000 1.208 25 D CA 1.666 55.675 54.000 0.016 0.000 1.074 25 D CB 0.046 40.800 40.800 -0.077 0.000 0.560 25 D HN 0.692 nan 8.370 nan 0.000 0.618 26 A N 0.104 123.048 122.820 0.208 0.000 2.168 26 A HA 0.356 4.665 4.320 -0.018 0.000 0.215 26 A C 1.949 179.642 177.584 0.182 0.000 1.152 26 A CA 2.443 54.607 52.037 0.211 0.000 0.716 26 A CB -0.479 18.684 19.000 0.272 0.000 0.794 26 A HN 1.633 nan 8.150 nan 0.000 0.465 27 G N -2.402 106.540 108.800 0.236 0.000 2.363 27 G HA2 0.100 4.049 3.960 -0.018 0.000 0.238 27 G HA3 0.100 4.049 3.960 -0.018 0.000 0.238 27 G C 0.836 175.821 174.900 0.143 0.000 1.062 27 G CA 0.376 45.563 45.100 0.144 0.000 0.629 27 G HN 2.018 nan 8.290 nan 0.000 0.514 28 G N -1.245 107.621 108.800 0.109 0.000 2.632 28 G HA2 0.732 4.681 3.960 -0.018 0.000 0.292 28 G HA3 0.732 4.681 3.960 -0.018 0.000 0.292 28 G C -1.406 173.150 174.900 -0.574 0.000 1.465 28 G CA 0.207 45.225 45.100 -0.137 0.000 0.824 28 G HN 0.671 nan 8.290 nan 0.000 0.509 29 R N 0.070 120.123 120.500 -0.744 0.000 2.604 29 R HA 0.259 4.588 4.340 -0.018 0.000 0.261 29 R C -1.061 174.933 176.300 -0.510 0.000 1.080 29 R CA -0.704 54.886 56.100 -0.849 0.000 0.917 29 R CB 2.091 31.360 30.300 -1.719 0.000 1.252 29 R HN 0.701 nan 8.270 nan 0.000 0.456 30 Q N 3.927 123.476 119.800 -0.419 0.000 2.311 30 Q HA 0.228 4.557 4.340 -0.018 0.000 0.272 30 Q C -1.085 174.599 176.000 -0.526 0.000 1.012 30 Q CA 0.253 55.659 55.803 -0.662 0.000 0.891 30 Q CB 0.650 29.069 28.738 -0.531 0.000 1.201 30 Q HN 0.442 nan 8.270 nan 0.000 0.391 31 L N 5.045 125.950 121.223 -0.530 0.000 2.345 31 L HA 0.405 4.734 4.340 -0.018 0.000 0.274 31 L C -0.189 176.483 176.870 -0.330 0.000 0.999 31 L CA -0.550 54.107 54.840 -0.304 0.000 0.849 31 L CB 1.364 43.353 42.059 -0.116 0.000 1.220 31 L HN 0.744 nan 8.230 nan 0.000 0.422 32 N N 0.788 119.326 118.700 -0.270 0.000 2.326 32 N HA 0.011 4.740 4.740 -0.018 0.000 0.239 32 N C 0.257 175.680 175.510 -0.145 0.000 1.301 32 N CA -0.215 52.707 53.050 -0.213 0.000 0.909 32 N CB 0.634 39.030 38.487 -0.152 0.000 1.156 32 N HN 0.464 nan 8.380 nan 0.000 0.462 33 S N -0.129 115.499 115.700 -0.121 0.000 2.596 33 S HA 0.168 4.627 4.470 -0.018 0.000 0.298 33 S C 1.190 175.751 174.600 -0.066 0.000 1.255 33 S CA 0.750 58.891 58.200 -0.098 0.000 1.083 33 S CB -0.838 62.313 63.200 -0.082 0.000 0.837 33 S HN 0.799 nan 8.310 nan 0.000 0.499 34 G N 3.710 112.479 108.800 -0.052 0.000 2.213 34 G HA2 -0.194 3.755 3.960 -0.018 0.000 0.236 34 G HA3 -0.194 3.755 3.960 -0.018 0.000 0.236 34 G C -0.126 174.761 174.900 -0.021 0.000 0.991 34 G CA 0.155 45.236 45.100 -0.030 0.000 0.629 34 G HN 0.699 nan 8.290 nan 0.000 0.517 35 E N 0.812 120.994 120.200 -0.031 0.000 2.366 35 E HA 0.555 4.894 4.350 -0.018 0.000 0.266 35 E C -0.202 176.412 176.600 0.024 0.000 1.051 35 E CA 0.287 56.676 56.400 -0.018 0.000 0.884 35 E CB 1.024 30.691 29.700 -0.056 0.000 1.006 35 E HN 0.226 nan 8.360 nan 0.000 0.417 36 S N 1.291 117.021 115.700 0.049 0.000 2.566 36 S HA 0.495 4.954 4.470 -0.018 0.000 0.298 36 S C -1.631 173.084 174.600 0.191 0.000 1.083 36 S CA -0.804 57.453 58.200 0.095 0.000 0.978 36 S CB 1.168 64.402 63.200 0.056 0.000 1.073 36 S HN 0.503 nan 8.310 nan 0.000 0.491 37 W N 2.297 123.585 121.300 -0.020 0.000 2.830 37 W HA 0.521 5.172 4.660 -0.015 0.000 0.335 37 W C -1.318 175.200 176.519 -0.002 0.000 1.043 37 W CA -0.548 56.788 57.345 -0.016 0.000 1.239 37 W CB 0.924 30.372 29.460 -0.019 0.000 1.378 37 W HN 0.475 nan 8.180 nan 0.000 0.456 38 T N 7.681 122.220 114.554 -0.025 0.000 2.749 38 T HA 0.546 4.885 4.350 -0.018 0.000 0.287 38 T C 0.084 174.562 174.700 -0.371 0.000 0.970 38 T CA -0.299 61.698 62.100 -0.172 0.000 0.980 38 T CB 0.210 69.048 68.868 -0.050 0.000 0.924 38 T HN 0.402 nan 8.240 nan 0.000 0.456 39 I N 0.923 121.221 120.570 -0.454 0.000 2.797 39 I HA 0.669 4.828 4.170 -0.018 0.000 0.307 39 I C -0.554 175.469 176.117 -0.157 0.000 1.033 39 I CA -1.075 59.961 61.300 -0.440 0.000 1.071 39 I CB 1.904 39.461 38.000 -0.738 0.000 1.255 39 I HN 0.291 nan 8.210 nan 0.000 0.445 40 N N 3.082 121.720 118.700 -0.103 0.000 2.392 40 N HA 0.496 5.225 4.740 -0.018 0.000 0.283 40 N C -1.287 174.224 175.510 0.000 0.000 1.003 40 N CA -0.416 52.628 53.050 -0.009 0.000 0.892 40 N CB 2.827 41.313 38.487 -0.002 0.000 1.193 40 N HN 0.387 nan 8.380 nan 0.000 0.487 41 V N 2.109 122.067 119.914 0.074 0.000 2.448 41 V HA 0.168 4.277 4.120 -0.018 0.000 0.295 41 V C 0.236 176.397 176.094 0.113 0.000 1.025 41 V CA -0.886 61.458 62.300 0.075 0.000 0.859 41 V CB 1.921 33.781 31.823 0.063 0.000 0.988 41 V HN 0.484 nan 8.190 nan 0.000 0.431 42 E N 5.042 125.293 120.200 0.085 0.000 2.414 42 E HA 0.147 4.486 4.350 -0.018 0.000 0.263 42 E C -2.346 174.316 176.600 0.103 0.000 1.000 42 E CA -1.541 54.905 56.400 0.077 0.000 0.914 42 E CB 0.415 30.148 29.700 0.055 0.000 0.948 42 E HN 0.403 nan 8.360 nan 0.000 0.444 43 P HA -0.013 nan 4.420 nan 0.000 0.266 43 P C 0.741 178.088 177.300 0.078 0.000 1.193 43 P CA 0.827 63.980 63.100 0.089 0.000 0.770 43 P CB 0.448 32.182 31.700 0.056 0.000 0.836 44 G N 0.874 109.726 108.800 0.087 0.000 2.179 44 G HA2 -0.240 3.709 3.960 -0.018 0.000 0.260 44 G HA3 -0.240 3.709 3.960 -0.018 0.000 0.260 44 G C 0.324 175.273 174.900 0.082 0.000 0.977 44 G CA 0.164 45.302 45.100 0.063 0.000 0.641 44 G HN 0.622 nan 8.290 nan 0.000 0.533 45 T N 0.833 115.462 114.554 0.125 0.000 2.829 45 T HA 0.342 4.681 4.350 -0.018 0.000 0.293 45 T C 0.340 175.115 174.700 0.125 0.000 0.970 45 T CA 0.827 63.004 62.100 0.128 0.000 1.168 45 T CB 0.728 69.711 68.868 0.191 0.000 0.911 45 T HN 0.544 nan 8.240 nan 0.000 0.535 46 N N 1.559 120.297 118.700 0.064 0.000 2.372 46 N HA 0.493 5.222 4.740 -0.018 0.000 0.291 46 N C 0.682 176.189 175.510 -0.004 0.000 1.024 46 N CA 0.342 53.418 53.050 0.043 0.000 0.873 46 N CB 0.919 39.424 38.487 0.029 0.000 1.206 46 N HN 0.754 nan 8.380 nan 0.000 0.486 47 G N 1.753 110.524 108.800 -0.048 0.000 2.225 47 G HA2 -0.167 3.782 3.960 -0.018 0.000 0.264 47 G HA3 -0.167 3.782 3.960 -0.018 0.000 0.264 47 G C 0.394 175.199 174.900 -0.159 0.000 1.060 47 G CA 0.011 45.057 45.100 -0.090 0.000 0.833 47 G HN 0.850 nan 8.290 nan 0.000 0.498 48 G N -0.642 107.876 108.800 -0.469 0.000 2.503 48 G HA2 0.582 4.531 3.960 -0.018 0.000 0.257 48 G HA3 0.582 4.531 3.960 -0.018 0.000 0.257 48 G C -0.053 174.194 174.900 -1.089 0.000 1.214 48 G CA -0.277 44.339 45.100 -0.807 0.000 0.839 48 G HN 0.498 nan 8.290 nan 0.000 0.559 49 K N 0.470 120.614 120.400 -0.427 0.000 2.469 49 K HA 0.522 4.831 4.320 -0.018 0.000 0.254 49 K C -1.192 175.596 176.600 0.313 0.000 0.939 49 K CA -0.663 55.549 56.287 -0.125 0.000 0.812 49 K CB 2.847 35.271 32.500 -0.127 0.000 1.301 49 K HN 0.341 nan 8.250 nan 0.000 0.433 50 I N 2.003 122.781 120.570 0.347 0.000 2.545 50 I HA 0.558 4.718 4.170 -0.018 0.000 0.292 50 I C -1.217 175.195 176.117 0.492 0.000 1.040 50 I CA -0.595 60.899 61.300 0.324 0.000 1.068 50 I CB 1.282 39.329 38.000 0.077 0.000 1.251 50 I HN 0.742 nan 8.210 nan 0.000 0.424 51 W N 4.880 126.303 121.300 0.204 0.000 3.025 51 W HA 0.881 5.529 4.660 -0.020 0.000 0.343 51 W C -1.672 174.946 176.519 0.166 0.000 1.246 51 W CA -1.095 56.371 57.345 0.201 0.000 1.178 51 W CB 0.856 30.360 29.460 0.073 0.000 1.463 51 W HN 0.527 nan 8.180 nan 0.000 0.578 52 A N 1.882 124.705 122.820 0.005 0.000 2.312 52 A HA 0.912 5.221 4.320 -0.018 0.000 0.328 52 A C -0.672 176.893 177.584 -0.031 0.000 1.158 52 A CA -1.087 50.686 52.037 -0.439 0.000 0.821 52 A CB 0.913 19.283 19.000 -1.050 0.000 1.170 52 A HN 0.692 nan 8.150 nan 0.000 0.490 53 R N 0.249 120.750 120.500 0.002 0.000 2.711 53 R HA 0.671 5.000 4.340 -0.018 0.000 0.284 53 R C -0.607 175.813 176.300 0.201 0.000 0.968 53 R CA -0.458 55.731 56.100 0.149 0.000 0.924 53 R CB 2.155 32.564 30.300 0.183 0.000 1.162 53 R HN 0.838 nan 8.270 nan 0.000 0.465 54 T N -1.978 112.651 114.554 0.125 0.000 2.908 54 T HA 0.239 4.578 4.350 -0.018 0.000 0.290 54 T C -0.121 174.573 174.700 -0.010 0.000 1.034 54 T CA -0.817 61.363 62.100 0.134 0.000 1.010 54 T CB 1.511 70.395 68.868 0.026 0.000 1.068 54 T HN 0.638 nan 8.240 nan 0.000 0.481 55 D N 0.364 120.769 120.400 0.008 0.000 2.803 55 D HA -0.150 4.479 4.640 -0.018 0.000 0.233 55 D C -0.437 175.533 176.300 -0.550 0.000 1.182 55 D CA 0.121 53.999 54.000 -0.203 0.000 0.726 55 D CB -1.457 39.292 40.800 -0.085 0.000 0.987 55 D HN 0.812 nan 8.370 nan 0.000 0.412 56 C N 1.324 119.932 119.300 -1.154 0.000 2.364 56 C HA 0.668 5.117 4.460 -0.018 0.000 0.356 56 C C 0.062 174.078 174.990 -1.623 0.000 1.201 56 C CA -0.660 57.464 59.018 -1.490 0.000 2.227 56 C CB 0.683 27.173 27.740 -2.083 0.000 2.387 56 C HN 0.362 nan 8.230 nan 0.000 0.546 57 Y N 0.656 120.349 120.300 -1.011 0.000 2.346 57 Y HA 0.637 5.176 4.550 -0.018 0.000 0.332 57 Y C -0.373 175.016 175.900 -0.852 0.000 0.985 57 Y CA -0.458 57.248 58.100 -0.656 0.000 1.112 57 Y CB 0.957 39.196 38.460 -0.369 0.000 1.170 57 Y HN 0.529 nan 8.280 nan 0.000 0.447 58 F N 1.918 121.837 119.950 -0.051 0.000 2.563 58 F HA 0.377 4.893 4.527 -0.018 0.000 0.316 58 F C -0.020 175.789 175.800 0.016 0.000 1.076 58 F CA -1.323 56.655 58.000 -0.037 0.000 0.921 58 F CB 1.507 40.468 39.000 -0.065 0.000 1.209 58 F HN 0.495 nan 8.300 nan 0.000 0.462 59 D N -0.305 120.219 120.400 0.207 0.000 2.478 59 D HA 0.117 4.746 4.640 -0.018 0.000 0.269 59 D C 0.511 176.878 176.300 0.111 0.000 1.232 59 D CA -0.330 53.744 54.000 0.123 0.000 1.059 59 D CB 0.484 41.330 40.800 0.077 0.000 1.104 59 D HN 0.378 nan 8.370 nan 0.000 0.566 60 D N -1.056 119.386 120.400 0.070 0.000 2.221 60 D HA -0.143 4.486 4.640 -0.018 0.000 0.204 60 D C 1.634 177.953 176.300 0.032 0.000 0.982 60 D CA 1.622 55.650 54.000 0.048 0.000 0.857 60 D CB -0.326 40.494 40.800 0.034 0.000 0.934 60 D HN 0.481 nan 8.370 nan 0.000 0.475 61 S N -0.902 114.819 115.700 0.034 0.000 2.593 61 S HA 0.267 4.726 4.470 -0.018 0.000 0.217 61 S C 1.587 176.191 174.600 0.006 0.000 0.966 61 S CA 0.518 58.729 58.200 0.018 0.000 0.914 61 S CB 0.265 63.477 63.200 0.020 0.000 0.776 61 S HN 0.285 nan 8.310 nan 0.000 0.523 62 G N 0.403 109.213 108.800 0.016 0.000 2.149 62 G HA2 -0.214 3.735 3.960 -0.018 0.000 0.235 62 G HA3 -0.214 3.735 3.960 -0.018 0.000 0.235 62 G C -0.085 174.831 174.900 0.026 0.000 1.018 62 G CA 0.196 45.258 45.100 -0.064 0.000 0.728 62 G HN 0.949 nan 8.290 nan 0.000 0.508 63 S N -0.662 115.144 115.700 0.177 0.000 2.482 63 S HA 0.935 5.394 4.470 -0.018 0.000 0.303 63 S C 0.629 175.408 174.600 0.298 0.000 1.091 63 S CA 0.843 59.176 58.200 0.221 0.000 1.057 63 S CB 1.750 65.011 63.200 0.102 0.000 1.031 63 S HN 1.948 nan 8.310 nan 0.000 0.485 64 G N 3.166 112.106 108.800 0.233 0.000 2.539 64 G HA2 0.413 4.362 3.960 -0.018 0.000 0.138 64 G HA3 0.413 4.362 3.960 -0.018 0.000 0.138 64 G C -1.692 173.098 174.900 -0.183 0.000 1.148 64 G CA 0.050 45.108 45.100 -0.070 0.000 1.057 64 G HN 1.027 nan 8.290 nan 0.000 0.511 65 I N -0.902 119.391 120.570 -0.460 0.000 2.918 65 I HA 0.688 4.847 4.170 -0.018 0.000 0.301 65 I C -1.328 174.500 176.117 -0.481 0.000 1.312 65 I CA -0.611 60.498 61.300 -0.318 0.000 1.007 65 I CB 2.112 40.014 38.000 -0.165 0.000 1.281 65 I HN 0.731 nan 8.210 nan 0.000 0.440 66 C N 4.671 123.808 119.300 -0.273 0.000 2.563 66 C HA 0.443 4.892 4.460 -0.018 0.000 0.314 66 C C 1.243 176.161 174.990 -0.120 0.000 1.199 66 C CA -0.691 58.181 59.018 -0.244 0.000 1.564 66 C CB 1.893 29.576 27.740 -0.094 0.000 2.173 66 C HN 0.862 nan 8.230 nan 0.000 0.485 67 K N 0.420 120.757 120.400 -0.105 0.000 2.155 67 K HA -0.017 4.292 4.320 -0.018 0.000 0.203 67 K C 0.799 177.388 176.600 -0.019 0.000 1.052 67 K CA 1.165 57.422 56.287 -0.051 0.000 0.948 67 K CB 0.085 32.558 32.500 -0.045 0.000 0.728 67 K HN 0.898 nan 8.250 nan 0.000 0.448 68 T N -3.844 110.712 114.554 0.002 0.000 2.893 68 T HA 0.497 4.836 4.350 -0.018 0.000 0.293 68 T C 0.625 175.390 174.700 0.109 0.000 1.027 68 T CA -0.249 61.876 62.100 0.041 0.000 0.988 68 T CB 1.964 70.856 68.868 0.041 0.000 1.043 68 T HN 0.281 nan 8.240 nan 0.000 0.461 69 G N 1.710 110.590 108.800 0.133 0.000 2.155 69 G HA2 -0.230 3.719 3.960 -0.018 0.000 0.257 69 G HA3 -0.230 3.719 3.960 -0.018 0.000 0.257 69 G C -0.068 175.060 174.900 0.379 0.000 0.983 69 G CA 0.172 45.446 45.100 0.290 0.000 0.676 69 G HN 1.122 nan 8.290 nan 0.000 0.528 70 D N 0.441 120.957 120.400 0.195 0.000 2.493 70 D HA 0.269 4.898 4.640 -0.018 0.000 0.240 70 D C 1.241 177.672 176.300 0.218 0.000 1.142 70 D CA 0.438 54.544 54.000 0.178 0.000 0.872 70 D CB 0.173 41.015 40.800 0.070 0.000 1.173 70 D HN 0.784 nan 8.370 nan 0.000 0.467 71 c N 2.505 121.263 118.600 0.262 0.000 2.288 71 c HA 0.769 5.328 4.570 -0.018 0.000 0.328 71 c C 1.231 175.413 174.090 0.154 0.000 1.071 71 c CA -0.372 56.105 56.329 0.247 0.000 1.594 71 c CB -0.452 42.280 42.510 0.369 0.000 1.700 71 c HN 0.745 nan 8.230 nan 0.000 0.436 72 G N 1.571 110.435 108.800 0.106 0.000 2.283 72 G HA2 0.208 4.157 3.960 -0.018 0.000 0.280 72 G HA3 0.208 4.157 3.960 -0.018 0.000 0.280 72 G C 1.218 176.168 174.900 0.084 0.000 1.029 72 G CA 0.783 45.927 45.100 0.073 0.000 0.840 72 G HN 2.712 nan 8.290 nan 0.000 0.505 73 G N -2.032 106.835 108.800 0.111 0.000 2.155 73 G HA2 -0.233 3.716 3.960 -0.018 0.000 0.257 73 G HA3 -0.233 3.716 3.960 -0.018 0.000 0.257 73 G C 0.359 175.413 174.900 0.256 0.000 0.983 73 G CA 0.684 45.870 45.100 0.142 0.000 0.676 73 G HN 1.366 nan 8.290 nan 0.000 0.528 74 L N -0.309 121.035 121.223 0.203 0.000 2.322 74 L HA 0.534 4.863 4.340 -0.018 0.000 0.279 74 L C 1.716 178.518 176.870 -0.114 0.000 1.036 74 L CA -1.100 53.788 54.840 0.080 0.000 0.807 74 L CB 1.289 43.360 42.059 0.020 0.000 1.226 74 L HN 0.089 nan 8.230 nan 0.000 0.433 75 L N 2.643 123.488 121.223 -0.629 0.000 2.027 75 L HA -0.027 4.302 4.340 -0.018 0.000 0.206 75 L C 1.171 177.791 176.870 -0.416 0.000 1.074 75 L CA 1.657 55.856 54.840 -1.068 0.000 0.745 75 L CB -0.238 41.149 42.059 -1.119 0.000 0.898 75 L HN 0.485 nan 8.230 nan 0.000 0.433 76 R N 0.113 120.460 120.500 -0.254 0.000 2.408 76 R HA 0.234 4.563 4.340 -0.018 0.000 0.308 76 R C -0.428 175.843 176.300 -0.048 0.000 1.210 76 R CA -0.532 55.495 56.100 -0.122 0.000 1.115 76 R CB -0.213 30.036 30.300 -0.086 0.000 1.127 76 R HN 0.258 nan 8.270 nan 0.000 0.523 77 c N 2.566 121.154 118.600 -0.019 0.000 2.642 77 c HA 0.044 4.603 4.570 -0.018 0.000 0.420 77 c C 1.555 175.683 174.090 0.062 0.000 1.349 77 c CA -0.044 56.321 56.329 0.060 0.000 1.821 77 c CB 0.039 42.615 42.510 0.110 0.000 2.637 77 c HN 0.806 nan 8.230 nan 0.000 0.605 78 K N 1.156 121.590 120.400 0.056 0.000 2.380 78 K HA 0.098 4.408 4.320 -0.018 0.000 0.198 78 K C 0.747 177.327 176.600 -0.033 0.000 1.070 78 K CA 0.192 56.486 56.287 0.012 0.000 1.040 78 K CB 0.440 32.936 32.500 -0.007 0.000 0.903 78 K HN 0.768 nan 8.250 nan 0.000 0.549 79 R N -0.702 119.804 120.500 0.010 0.000 2.885 79 R HA 0.374 4.703 4.340 -0.018 0.000 0.260 79 R C -0.886 175.440 176.300 0.044 0.000 1.107 79 R CA -0.826 55.203 56.100 -0.117 0.000 0.978 79 R CB 0.353 30.600 30.300 -0.089 0.000 1.227 79 R HN -0.323 nan 8.270 nan 0.000 0.473 80 F N 0.095 120.046 119.950 0.002 0.000 2.440 80 F HA 0.415 4.931 4.527 -0.018 0.000 0.323 80 F C 1.395 177.062 175.800 -0.222 0.000 1.192 80 F CA 0.398 58.251 58.000 -0.245 0.000 1.252 80 F CB 0.503 39.291 39.000 -0.354 0.000 1.214 80 F HN 0.722 nan 8.300 nan 0.000 0.578 81 G N 0.490 109.066 108.800 -0.374 0.000 2.451 81 G HA2 0.419 4.368 3.960 -0.018 0.000 0.303 81 G HA3 0.419 4.368 3.960 -0.018 0.000 0.303 81 G C -0.715 174.093 174.900 -0.154 0.000 1.166 81 G CA -0.967 44.063 45.100 -0.116 0.000 0.884 81 G HN 0.575 nan 8.290 nan 0.000 0.514 82 R N 1.434 121.924 120.500 -0.017 0.000 2.370 82 R HA 0.192 4.521 4.340 -0.018 0.000 0.309 82 R C -2.131 174.133 176.300 -0.059 0.000 1.059 82 R CA -0.984 55.097 56.100 -0.032 0.000 0.981 82 R CB 0.439 30.743 30.300 0.007 0.000 0.972 82 R HN 0.242 nan 8.270 nan 0.000 0.437 83 P HA 0.013 nan 4.420 nan 0.000 0.268 83 P C -2.509 174.772 177.300 -0.030 0.000 1.208 83 P CA -0.856 62.199 63.100 -0.074 0.000 0.777 83 P CB 0.323 31.975 31.700 -0.079 0.000 0.875 84 P HA 0.193 nan 4.420 nan 0.000 0.290 84 P C -1.077 176.223 177.300 0.001 0.000 1.276 84 P CA -0.148 62.961 63.100 0.015 0.000 0.808 84 P CB 0.703 32.457 31.700 0.089 0.000 0.966 85 T N -1.587 112.943 114.554 -0.040 0.000 3.143 85 T HA 0.315 4.654 4.350 -0.018 0.000 0.312 85 T C -0.213 174.456 174.700 -0.051 0.000 0.986 85 T CA -0.617 61.449 62.100 -0.057 0.000 1.024 85 T CB -0.007 68.730 68.868 -0.218 0.000 1.030 85 T HN 0.193 nan 8.240 nan 0.000 0.448 86 T N 4.609 119.129 114.554 -0.057 0.000 2.888 86 T HA 0.418 4.757 4.350 -0.018 0.000 0.301 86 T C 0.081 174.822 174.700 0.069 0.000 1.001 86 T CA -0.365 61.723 62.100 -0.019 0.000 1.147 86 T CB 0.063 68.823 68.868 -0.180 0.000 0.931 86 T HN 0.542 nan 8.240 nan 0.000 0.541 87 L N 2.366 123.627 121.223 0.063 0.000 2.333 87 L HA 0.630 4.959 4.340 -0.018 0.000 0.280 87 L C 0.247 177.180 176.870 0.105 0.000 1.004 87 L CA -1.201 53.669 54.840 0.051 0.000 0.820 87 L CB 1.539 43.535 42.059 -0.106 0.000 1.247 87 L HN 0.697 nan 8.230 nan 0.000 0.416 88 A N 3.693 126.572 122.820 0.099 0.000 2.269 88 A HA 0.577 4.886 4.320 -0.018 0.000 0.302 88 A C -0.331 177.313 177.584 0.100 0.000 1.266 88 A CA -0.355 51.694 52.037 0.021 0.000 0.894 88 A CB 0.213 18.956 19.000 -0.430 0.000 1.147 88 A HN 0.759 nan 8.150 nan 0.000 0.537 89 E N 1.316 121.693 120.200 0.294 0.000 2.238 89 E HA 0.684 5.024 4.350 -0.018 0.000 0.267 89 E C -1.384 175.446 176.600 0.383 0.000 0.887 89 E CA -0.452 56.013 56.400 0.109 0.000 0.769 89 E CB 2.155 31.843 29.700 -0.020 0.000 1.187 89 E HN 0.645 nan 8.360 nan 0.000 0.416 90 F N -1.656 118.397 119.950 0.171 0.000 2.665 90 F HA 0.636 5.151 4.527 -0.019 0.000 0.308 90 F C -0.930 174.960 175.800 0.150 0.000 1.112 90 F CA -0.915 57.204 58.000 0.199 0.000 0.972 90 F CB 1.538 40.708 39.000 0.283 0.000 1.295 90 F HN 0.126 nan 8.300 nan 0.000 0.440 91 S N 2.800 118.708 115.700 0.347 0.000 2.594 91 S HA 0.780 5.239 4.470 -0.018 0.000 0.296 91 S C -1.031 173.774 174.600 0.342 0.000 1.124 91 S CA -0.708 57.661 58.200 0.280 0.000 1.011 91 S CB 1.460 64.779 63.200 0.199 0.000 1.016 91 S HN 0.635 nan 8.310 nan 0.000 0.485 92 L N 2.797 124.200 121.223 0.300 0.000 2.334 92 L HA 0.577 4.906 4.340 -0.018 0.000 0.276 92 L C 0.044 177.015 176.870 0.169 0.000 1.014 92 L CA -1.013 53.981 54.840 0.257 0.000 0.815 92 L CB 0.805 43.041 42.059 0.295 0.000 1.268 92 L HN 0.706 nan 8.230 nan 0.000 0.428 93 N N 2.127 120.903 118.700 0.127 0.000 2.696 93 N HA -0.164 4.565 4.740 -0.018 0.000 0.256 93 N C -0.764 174.774 175.510 0.045 0.000 1.031 93 N CA 0.465 53.558 53.050 0.072 0.000 0.730 93 N CB -0.610 37.906 38.487 0.049 0.000 0.894 93 N HN 0.613 nan 8.380 nan 0.000 0.544 94 Q N 0.409 120.282 119.800 0.122 0.000 2.430 94 Q HA 0.193 4.522 4.340 -0.018 0.000 0.245 94 Q C 0.097 176.218 176.000 0.202 0.000 1.021 94 Q CA -0.524 55.344 55.803 0.110 0.000 0.867 94 Q CB 0.121 29.043 28.738 0.308 0.000 1.210 94 Q HN 0.366 nan 8.270 nan 0.000 0.487 95 Y N 0.908 121.281 120.300 0.123 0.000 3.108 95 Y HA -0.327 4.210 4.550 -0.022 0.000 0.208 95 Y C 1.339 177.293 175.900 0.089 0.000 1.245 95 Y CA 0.935 59.093 58.100 0.097 0.000 1.171 95 Y CB -1.837 36.680 38.460 0.095 0.000 1.331 95 Y HN 0.951 nan 8.280 nan 0.000 0.534 96 G N -1.477 107.404 108.800 0.135 0.000 2.176 96 G HA2 -0.277 3.672 3.960 -0.018 0.000 0.253 96 G HA3 -0.277 3.672 3.960 -0.018 0.000 0.253 96 G C 0.147 175.077 174.900 0.050 0.000 0.979 96 G CA 0.319 45.470 45.100 0.085 0.000 0.641 96 G HN 0.274 nan 8.290 nan 0.000 0.530 97 K N 0.315 120.751 120.400 0.059 0.000 2.395 97 K HA 0.642 4.951 4.320 -0.018 0.000 0.247 97 K C -1.168 175.343 176.600 -0.148 0.000 0.973 97 K CA -0.822 55.406 56.287 -0.098 0.000 0.828 97 K CB 1.691 34.057 32.500 -0.224 0.000 1.272 97 K HN 0.075 nan 8.250 nan 0.000 0.439 98 D N 0.478 120.720 120.400 -0.263 0.000 2.228 98 D HA 0.412 5.041 4.640 -0.018 0.000 0.247 98 D C -0.837 175.188 176.300 -0.459 0.000 0.995 98 D CA -0.088 53.833 54.000 -0.132 0.000 0.903 98 D CB 0.819 41.678 40.800 0.097 0.000 1.205 98 D HN 0.224 nan 8.370 nan 0.000 0.459 99 Y N 0.389 120.769 120.300 0.132 0.000 2.373 99 Y HA 0.462 5.005 4.550 -0.011 0.000 0.336 99 Y C 0.073 176.034 175.900 0.101 0.000 0.979 99 Y CA -1.028 57.134 58.100 0.103 0.000 1.080 99 Y CB 1.412 39.935 38.460 0.104 0.000 1.190 99 Y HN 0.212 nan 8.280 nan 0.000 0.446 100 I N 0.190 120.850 120.570 0.150 0.000 2.785 100 I HA 0.949 5.108 4.170 -0.018 0.000 0.302 100 I C -1.501 174.701 176.117 0.143 0.000 1.069 100 I CA -0.820 60.513 61.300 0.055 0.000 1.045 100 I CB 2.659 40.340 38.000 -0.533 0.000 1.236 100 I HN 0.647 nan 8.210 nan 0.000 0.429 101 D N 3.578 124.149 120.400 0.284 0.000 2.639 101 D HA 0.591 5.220 4.640 -0.018 0.000 0.271 101 D C -1.336 175.218 176.300 0.424 0.000 1.254 101 D CA -0.639 53.559 54.000 0.331 0.000 0.810 101 D CB 1.736 42.808 40.800 0.453 0.000 1.351 101 D HN 0.611 nan 8.370 nan 0.000 0.427 102 I N 0.386 121.177 120.570 0.369 0.000 2.493 102 I HA 0.549 4.708 4.170 -0.018 0.000 0.298 102 I C -0.558 175.752 176.117 0.321 0.000 0.998 102 I CA -0.805 60.691 61.300 0.327 0.000 1.137 102 I CB 1.951 40.130 38.000 0.298 0.000 1.310 102 I HN 0.401 nan 8.210 nan 0.000 0.445 103 S N 3.467 119.298 115.700 0.219 0.000 2.521 103 S HA 0.427 4.886 4.470 -0.018 0.000 0.295 103 S C -0.157 174.505 174.600 0.103 0.000 1.098 103 S CA -0.655 57.650 58.200 0.174 0.000 0.999 103 S CB 1.053 64.254 63.200 0.001 0.000 1.034 103 S HN 0.690 nan 8.310 nan 0.000 0.483 104 N N 3.530 122.278 118.700 0.080 0.000 2.214 104 N HA 0.295 5.024 4.740 -0.018 0.000 0.214 104 N C 1.067 176.424 175.510 -0.255 0.000 1.132 104 N CA 0.035 53.046 53.050 -0.065 0.000 0.856 104 N CB 0.162 38.601 38.487 -0.080 0.000 1.020 104 N HN 0.579 nan 8.380 nan 0.000 0.509 105 I N 0.635 121.128 120.570 -0.128 0.000 2.454 105 I HA -0.198 3.961 4.170 -0.018 0.000 0.254 105 I C 1.246 177.267 176.117 -0.161 0.000 1.156 105 I CA 1.166 62.389 61.300 -0.129 0.000 1.433 105 I CB 0.124 38.068 38.000 -0.094 0.000 1.082 105 I HN 0.050 nan 8.210 nan 0.000 0.432 106 K N 1.325 121.621 120.400 -0.172 0.000 2.576 106 K HA 0.358 4.667 4.320 -0.018 0.000 0.209 106 K C 0.417 176.943 176.600 -0.123 0.000 1.049 106 K CA 0.308 56.501 56.287 -0.158 0.000 1.140 106 K CB 0.379 32.758 32.500 -0.202 0.000 0.871 106 K HN 0.340 nan 8.250 nan 0.000 0.479 107 G N 1.487 110.190 108.800 -0.162 0.000 2.725 107 G HA2 -0.264 3.685 3.960 -0.018 0.000 0.220 107 G HA3 -0.264 3.685 3.960 -0.018 0.000 0.220 107 G C -1.181 173.821 174.900 0.170 0.000 1.357 107 G CA -0.704 44.383 45.100 -0.021 0.000 0.866 107 G HN 0.214 nan 8.290 nan 0.000 0.548 108 F N 1.601 121.668 119.950 0.195 0.000 2.561 108 F HA 0.650 5.165 4.527 -0.020 0.000 0.313 108 F C 0.687 176.600 175.800 0.188 0.000 1.126 108 F CA -0.191 57.946 58.000 0.228 0.000 0.918 108 F CB 1.761 40.987 39.000 0.378 0.000 1.199 108 F HN 0.685 nan 8.300 nan 0.000 0.444 109 N N 3.030 121.570 118.700 -0.267 0.000 2.529 109 N HA 0.188 4.917 4.740 -0.018 0.000 0.231 109 N C -1.118 174.237 175.510 -0.258 0.000 1.072 109 N CA 0.363 53.346 53.050 -0.112 0.000 0.854 109 N CB 0.874 39.345 38.487 -0.027 0.000 1.465 109 N HN 0.236 nan 8.380 nan 0.000 0.452 110 V N 2.787 122.361 119.914 -0.567 0.000 2.709 110 V HA 0.514 4.623 4.120 -0.018 0.000 0.308 110 V C -2.540 173.320 176.094 -0.390 0.000 1.062 110 V CA -1.737 60.418 62.300 -0.241 0.000 0.901 110 V CB 2.738 34.531 31.823 -0.050 0.000 1.003 110 V HN 0.084 nan 8.190 nan 0.000 0.425 111 P HA 0.352 nan 4.420 nan 0.000 0.272 111 P C -1.044 176.411 177.300 0.259 0.000 1.223 111 P CA -0.207 63.090 63.100 0.328 0.000 0.784 111 P CB 0.828 32.786 31.700 0.429 0.000 0.923 112 M N -0.171 119.586 119.600 0.261 0.000 2.465 112 M HA 0.493 4.962 4.480 -0.018 0.000 0.284 112 M C -1.331 175.078 176.300 0.181 0.000 1.212 112 M CA -0.795 54.632 55.300 0.212 0.000 0.910 112 M CB 2.587 35.321 32.600 0.224 0.000 1.725 112 M HN 0.065 nan 8.290 nan 0.000 0.477 113 N N 1.565 120.339 118.700 0.124 0.000 2.321 113 N HA 0.553 5.282 4.740 -0.018 0.000 0.299 113 N C -2.260 173.371 175.510 0.203 0.000 1.048 113 N CA -0.239 52.899 53.050 0.147 0.000 0.836 113 N CB 2.043 40.590 38.487 0.100 0.000 1.269 113 N HN 0.715 nan 8.380 nan 0.000 0.486 114 F N 2.495 122.475 119.950 0.050 0.000 2.500 114 F HA 0.483 5.005 4.527 -0.009 0.000 0.349 114 F C -1.186 174.656 175.800 0.070 0.000 1.127 114 F CA -0.943 57.089 58.000 0.054 0.000 0.998 114 F CB 0.581 39.632 39.000 0.085 0.000 1.237 114 F HN 0.210 nan 8.300 nan 0.000 0.439 115 S N 7.141 122.989 115.700 0.246 0.000 2.548 115 S HA 0.614 5.074 4.470 -0.018 0.000 0.286 115 S C -2.813 171.838 174.600 0.083 0.000 1.098 115 S CA -1.296 56.943 58.200 0.065 0.000 0.930 115 S CB 2.794 66.021 63.200 0.045 0.000 1.070 115 S HN 0.411 nan 8.310 nan 0.000 0.480 116 P HA 0.149 nan 4.420 nan 0.000 0.271 116 P C 0.299 177.474 177.300 -0.209 0.000 1.218 116 P CA -0.152 62.813 63.100 -0.225 0.000 0.780 116 P CB 0.448 31.994 31.700 -0.257 0.000 0.901 117 T N -2.546 111.827 114.554 -0.302 0.000 3.092 117 T HA 0.161 4.500 4.350 -0.018 0.000 0.258 117 T C 0.671 175.244 174.700 -0.212 0.000 1.031 117 T CA -0.025 61.951 62.100 -0.207 0.000 0.925 117 T CB -0.634 68.121 68.868 -0.189 0.000 1.036 117 T HN 0.562 nan 8.240 nan 0.000 0.544 118 T N -1.408 112.985 114.554 -0.269 0.000 2.907 118 T HA 0.837 5.176 4.350 -0.018 0.000 0.290 118 T C 0.135 174.722 174.700 -0.188 0.000 1.066 118 T CA -0.854 61.112 62.100 -0.223 0.000 1.012 118 T CB 1.451 70.160 68.868 -0.266 0.000 1.184 118 T HN 0.529 nan 8.240 nan 0.000 0.522 119 R N -0.942 119.472 120.500 -0.143 0.000 2.583 119 R HA 0.738 5.067 4.340 -0.018 0.000 0.268 119 R C 1.389 177.623 176.300 -0.109 0.000 1.101 119 R CA -0.099 55.935 56.100 -0.110 0.000 1.180 119 R CB -1.310 28.940 30.300 -0.083 0.000 1.128 119 R HN 2.399 nan 8.270 nan 0.000 0.568 120 G N -2.217 106.533 108.800 -0.085 0.000 2.184 120 G HA2 -0.044 3.905 3.960 -0.018 0.000 0.206 120 G HA3 -0.044 3.905 3.960 -0.018 0.000 0.206 120 G C 0.352 175.211 174.900 -0.069 0.000 0.995 120 G CA 0.444 45.500 45.100 -0.073 0.000 0.651 120 G HN 2.214 nan 8.290 nan 0.000 0.511 121 c N -1.321 117.235 118.600 -0.073 0.000 3.295 121 c HA 0.897 5.456 4.570 -0.018 0.000 0.341 121 c C -0.020 174.036 174.090 -0.057 0.000 1.418 121 c CA -0.680 55.613 56.329 -0.060 0.000 1.240 121 c CB 1.054 43.525 42.510 -0.064 0.000 1.562 121 c HN 1.182 nan 8.230 nan 0.000 0.457 122 R N 1.435 121.909 120.500 -0.044 0.000 2.691 122 R HA 0.820 5.149 4.340 -0.018 0.000 0.259 122 R C 0.228 176.502 176.300 -0.044 0.000 1.048 122 R CA 0.130 56.208 56.100 -0.037 0.000 1.086 122 R CB 0.725 31.012 30.300 -0.022 0.000 1.166 122 R HN 1.271 nan 8.270 nan 0.000 0.526 123 G N -0.126 108.655 108.800 -0.031 0.000 2.522 123 G HA2 0.498 4.447 3.960 -0.018 0.000 0.304 123 G HA3 0.498 4.447 3.960 -0.018 0.000 0.304 123 G C -0.579 174.320 174.900 -0.003 0.000 1.210 123 G CA -0.631 44.451 45.100 -0.030 0.000 0.960 123 G HN 0.605 nan 8.290 nan 0.000 0.497 124 V N -2.307 117.623 119.914 0.026 0.000 2.914 124 V HA 0.922 5.031 4.120 -0.018 0.000 0.314 124 V C -0.436 175.736 176.094 0.132 0.000 1.084 124 V CA -1.321 61.025 62.300 0.076 0.000 0.963 124 V CB 1.904 33.783 31.823 0.093 0.000 1.025 124 V HN 0.969 nan 8.190 nan 0.000 0.432 125 R N 1.516 122.093 120.500 0.129 0.000 2.584 125 R HA 0.713 5.043 4.340 -0.018 0.000 0.276 125 R C -1.966 174.432 176.300 0.163 0.000 1.046 125 R CA -0.358 55.832 56.100 0.150 0.000 0.906 125 R CB 1.983 32.352 30.300 0.115 0.000 1.215 125 R HN 1.069 nan 8.270 nan 0.000 0.449 126 c N 4.073 122.803 118.600 0.217 0.000 2.534 126 c HA 0.759 5.318 4.570 -0.018 0.000 0.309 126 c C 0.271 174.558 174.090 0.328 0.000 1.072 126 c CA 0.064 56.548 56.329 0.257 0.000 1.441 126 c CB 0.221 42.932 42.510 0.335 0.000 1.906 126 c HN 0.873 nan 8.230 nan 0.000 0.429 127 A N 3.740 126.698 122.820 0.230 0.000 2.585 127 A HA 0.717 5.026 4.320 -0.018 0.000 0.266 127 A C 0.975 178.663 177.584 0.173 0.000 1.178 127 A CA 0.604 52.784 52.037 0.238 0.000 0.966 127 A CB -0.150 18.954 19.000 0.172 0.000 1.170 127 A HN 1.284 nan 8.150 nan 0.000 0.558 128 A N 0.113 122.983 122.820 0.083 0.000 2.386 128 A HA 0.408 4.717 4.320 -0.018 0.000 0.246 128 A C 0.098 177.646 177.584 -0.061 0.000 1.089 128 A CA 0.111 52.141 52.037 -0.013 0.000 0.790 128 A CB 0.058 19.002 19.000 -0.093 0.000 1.042 128 A HN 0.186 nan 8.150 nan 0.000 0.497 129 D N 1.293 121.667 120.400 -0.043 0.000 2.608 129 D HA 0.208 4.837 4.640 -0.018 0.000 0.224 129 D C 0.893 177.127 176.300 -0.110 0.000 1.123 129 D CA 0.034 54.026 54.000 -0.013 0.000 1.030 129 D CB -0.624 40.201 40.800 0.042 0.000 1.093 129 D HN 0.418 nan 8.370 nan 0.000 0.497 130 I N 0.867 121.196 120.570 -0.403 0.000 2.315 130 I HA -0.242 3.917 4.170 -0.018 0.000 0.248 130 I C 2.084 178.167 176.117 -0.057 0.000 1.117 130 I CA 0.471 61.517 61.300 -0.423 0.000 1.404 130 I CB 0.213 37.551 38.000 -1.102 0.000 1.071 130 I HN 0.207 nan 8.210 nan 0.000 0.419 131 V N 0.811 120.753 119.914 0.047 0.000 2.358 131 V HA -0.198 3.911 4.120 -0.018 0.000 0.246 131 V C 2.588 178.732 176.094 0.084 0.000 1.047 131 V CA 2.127 64.522 62.300 0.157 0.000 1.035 131 V CB -1.382 30.583 31.823 0.236 0.000 0.658 131 V HN 0.555 nan 8.190 nan 0.000 0.452 132 G N -0.913 107.932 108.800 0.074 0.000 2.422 132 G HA2 -0.204 3.745 3.960 -0.018 0.000 0.218 132 G HA3 -0.204 3.745 3.960 -0.018 0.000 0.218 132 G C 1.410 176.332 174.900 0.037 0.000 1.146 132 G CA 0.469 45.599 45.100 0.051 0.000 0.769 132 G HN 0.493 nan 8.290 nan 0.000 0.547 133 Q N -0.629 119.209 119.800 0.064 0.000 2.360 133 Q HA 0.103 4.432 4.340 -0.018 0.000 0.202 133 Q C 0.942 176.923 176.000 -0.032 0.000 0.915 133 Q CA -0.357 55.498 55.803 0.087 0.000 0.943 133 Q CB -0.269 28.587 28.738 0.197 0.000 1.064 133 Q HN 0.385 nan 8.270 nan 0.000 0.511 134 c N 3.794 122.339 118.600 -0.092 0.000 2.538 134 c HA 0.083 4.642 4.570 -0.018 0.000 0.408 134 c C -1.902 171.906 174.090 -0.471 0.000 1.421 134 c CA -1.122 54.973 56.329 -0.390 0.000 1.642 134 c CB -0.158 42.269 42.510 -0.138 0.000 2.553 134 c HN 0.188 nan 8.230 nan 0.000 0.604 135 P HA 0.122 nan 4.420 nan 0.000 0.266 135 P C 0.348 177.539 177.300 -0.182 0.000 1.195 135 P CA 0.616 63.498 63.100 -0.363 0.000 0.768 135 P CB 0.487 32.023 31.700 -0.273 0.000 0.838 136 A N 4.452 127.217 122.820 -0.093 0.000 1.903 136 A HA -0.275 4.034 4.320 -0.018 0.000 0.219 136 A C 1.773 179.330 177.584 -0.044 0.000 1.191 136 A CA 1.795 53.800 52.037 -0.054 0.000 0.638 136 A CB -0.991 17.997 19.000 -0.021 0.000 0.823 136 A HN 0.558 nan 8.150 nan 0.000 0.451 137 K N -0.722 119.677 120.400 -0.001 0.000 2.365 137 K HA 0.121 4.430 4.320 -0.018 0.000 0.199 137 K C 1.319 177.832 176.600 -0.145 0.000 1.045 137 K CA 0.720 57.004 56.287 -0.004 0.000 0.962 137 K CB -0.165 32.446 32.500 0.185 0.000 0.759 137 K HN 0.500 nan 8.250 nan 0.000 0.469 138 L N 0.630 121.748 121.223 -0.174 0.000 2.567 138 L HA 0.058 4.387 4.340 -0.018 0.000 0.225 138 L C 0.152 176.956 176.870 -0.110 0.000 1.119 138 L CA 0.034 54.755 54.840 -0.198 0.000 0.871 138 L CB 0.037 41.980 42.059 -0.193 0.000 1.036 138 L HN -0.019 nan 8.230 nan 0.000 0.459 139 K N 1.813 122.156 120.400 -0.095 0.000 2.451 139 K HA 0.255 4.565 4.320 -0.018 0.000 0.280 139 K C 0.203 176.774 176.600 -0.049 0.000 1.020 139 K CA -0.256 55.999 56.287 -0.053 0.000 1.008 139 K CB 0.844 33.315 32.500 -0.049 0.000 0.917 139 K HN 0.038 nan 8.250 nan 0.000 0.478 140 A N 5.263 128.071 122.820 -0.020 0.000 2.289 140 A HA 0.289 4.598 4.320 -0.018 0.000 0.298 140 A C -1.782 175.788 177.584 -0.023 0.000 1.208 140 A CA -1.506 50.514 52.037 -0.027 0.000 0.845 140 A CB 0.486 19.482 19.000 -0.006 0.000 1.125 140 A HN 0.512 nan 8.150 nan 0.000 0.517 141 P HA -0.056 nan 4.420 nan 0.000 0.220 141 P C 1.479 178.766 177.300 -0.023 0.000 1.148 141 P CA 1.566 64.649 63.100 -0.028 0.000 0.803 141 P CB 0.322 32.002 31.700 -0.033 0.000 0.782 142 G N -1.346 107.440 108.800 -0.023 0.000 2.744 142 G HA2 0.352 4.301 3.960 -0.018 0.000 0.211 142 G HA3 0.352 4.301 3.960 -0.018 0.000 0.211 142 G C 0.531 175.422 174.900 -0.015 0.000 1.143 142 G CA 0.437 45.525 45.100 -0.020 0.000 0.788 142 G HN 0.562 nan 8.290 nan 0.000 0.534 143 G N -2.070 106.726 108.800 -0.006 0.000 2.697 143 G HA2 0.543 4.492 3.960 -0.018 0.000 0.684 143 G HA3 0.543 4.492 3.960 -0.018 0.000 0.684 143 G C 0.191 175.111 174.900 0.033 0.000 1.274 143 G CA -0.042 45.060 45.100 0.003 0.000 0.806 143 G HN 2.041 nan 8.290 nan 0.000 0.644 144 G N -1.227 107.614 108.800 0.069 0.000 2.685 144 G HA2 0.303 4.252 3.960 -0.018 0.000 0.387 144 G HA3 0.303 4.252 3.960 -0.018 0.000 0.387 144 G C 0.167 175.162 174.900 0.158 0.000 1.324 144 G CA 0.445 45.631 45.100 0.143 0.000 0.878 144 G HN 2.470 nan 8.290 nan 0.000 0.527 145 c N 1.707 120.464 118.600 0.262 0.000 2.321 145 c HA 0.634 5.193 4.570 -0.018 0.000 0.323 145 c C 0.347 174.630 174.090 0.321 0.000 1.191 145 c CA -1.331 55.155 56.329 0.262 0.000 1.455 145 c CB -0.844 41.866 42.510 0.332 0.000 2.083 145 c HN 0.695 nan 8.230 nan 0.000 0.442 146 N N 3.833 122.631 118.700 0.165 0.000 2.479 146 N HA 0.112 4.841 4.740 -0.018 0.000 0.257 146 N C -0.009 175.617 175.510 0.193 0.000 1.232 146 N CA 0.424 53.535 53.050 0.102 0.000 0.920 146 N CB 0.860 39.320 38.487 -0.044 0.000 1.105 146 N HN 0.780 nan 8.380 nan 0.000 0.444 147 D N -0.380 120.048 120.400 0.047 0.000 2.357 147 D HA 0.075 4.704 4.640 -0.018 0.000 0.242 147 D C 0.542 176.801 176.300 -0.068 0.000 1.153 147 D CA -0.473 53.511 54.000 -0.026 0.000 0.918 147 D CB 0.853 41.566 40.800 -0.145 0.000 1.181 147 D HN 0.412 nan 8.370 nan 0.000 0.435 148 A N 1.305 124.068 122.820 -0.094 0.000 2.015 148 A HA -0.126 4.183 4.320 -0.018 0.000 0.219 148 A C 2.358 179.867 177.584 -0.125 0.000 1.163 148 A CA 1.169 53.017 52.037 -0.316 0.000 0.646 148 A CB -0.964 17.585 19.000 -0.750 0.000 0.806 148 A HN 0.780 nan 8.150 nan 0.000 0.448 149 c N -1.011 117.607 118.600 0.030 0.000 2.453 149 c HA -0.093 4.466 4.570 -0.018 0.000 0.277 149 c C 2.855 176.970 174.090 0.041 0.000 1.262 149 c CA 2.046 58.454 56.329 0.131 0.000 1.718 149 c CB -1.441 41.142 42.510 0.121 0.000 2.031 149 c HN 0.577 nan 8.230 nan 0.000 0.480 150 T N 0.722 115.256 114.554 -0.035 0.000 2.699 150 T HA -0.163 4.176 4.350 -0.018 0.000 0.268 150 T C 1.763 176.378 174.700 -0.140 0.000 1.036 150 T CA 2.115 64.171 62.100 -0.074 0.000 1.147 150 T CB -0.325 68.492 68.868 -0.085 0.000 0.862 150 T HN 0.485 nan 8.240 nan 0.000 0.446 151 V N -0.029 119.731 119.914 -0.257 0.000 2.323 151 V HA -0.027 4.082 4.120 -0.018 0.000 0.244 151 V C 1.863 177.620 176.094 -0.562 0.000 1.041 151 V CA 1.624 63.599 62.300 -0.541 0.000 1.025 151 V CB -0.513 30.757 31.823 -0.921 0.000 0.656 151 V HN 0.425 nan 8.190 nan 0.000 0.451 152 F N -1.515 118.423 119.950 -0.019 0.000 2.717 152 F HA 0.304 4.820 4.527 -0.019 0.000 0.297 152 F C 1.139 177.019 175.800 0.134 0.000 1.113 152 F CA -0.380 57.677 58.000 0.095 0.000 1.319 152 F CB 0.030 39.171 39.000 0.235 0.000 1.097 152 F HN -0.015 nan 8.300 nan 0.000 0.595 153 Q N 1.575 121.532 119.800 0.262 0.000 2.451 153 Q HA -0.182 4.147 4.340 -0.018 0.000 0.305 153 Q C 0.169 176.280 176.000 0.186 0.000 1.345 153 Q CA 1.177 57.085 55.803 0.175 0.000 0.854 153 Q CB -2.404 26.393 28.738 0.099 0.000 1.162 153 Q HN 0.525 nan 8.270 nan 0.000 0.440 154 T N -4.957 109.744 114.554 0.245 0.000 2.945 154 T HA 0.547 4.886 4.350 -0.018 0.000 0.286 154 T C 1.310 176.059 174.700 0.082 0.000 1.025 154 T CA -0.109 62.068 62.100 0.128 0.000 1.039 154 T CB 1.817 70.709 68.868 0.040 0.000 1.068 154 T HN 0.010 nan 8.240 nan 0.000 0.497 155 S N 0.399 116.116 115.700 0.028 0.000 2.400 155 S HA -0.117 4.342 4.470 -0.018 0.000 0.232 155 S C 1.830 176.434 174.600 0.007 0.000 1.025 155 S CA 1.478 59.691 58.200 0.022 0.000 0.993 155 S CB -0.467 62.736 63.200 0.005 0.000 0.808 155 S HN 0.895 nan 8.310 nan 0.000 0.478 156 E N 0.523 120.678 120.200 -0.075 0.000 2.046 156 E HA -0.076 4.263 4.350 -0.018 0.000 0.190 156 E C 1.539 178.113 176.600 -0.044 0.000 0.982 156 E CA 1.224 57.548 56.400 -0.127 0.000 0.800 156 E CB -0.296 29.224 29.700 -0.300 0.000 0.756 156 E HN 0.572 nan 8.360 nan 0.000 0.449 157 Y N -0.827 119.530 120.300 0.094 0.000 2.314 157 Y HA -0.070 4.468 4.550 -0.019 0.000 0.293 157 Y C 2.331 178.306 175.900 0.126 0.000 1.129 157 Y CA 0.653 58.832 58.100 0.131 0.000 1.201 157 Y CB -0.409 38.158 38.460 0.178 0.000 0.999 157 Y HN 0.201 nan 8.280 nan 0.000 0.541 158 c N -2.510 116.235 118.600 0.240 0.000 2.673 158 c HA 0.184 4.743 4.570 -0.018 0.000 0.264 158 c C 1.276 175.437 174.090 0.120 0.000 1.304 158 c CA -0.415 56.008 56.329 0.158 0.000 1.727 158 c CB -1.398 41.184 42.510 0.120 0.000 1.932 158 c HN 0.684 nan 8.230 nan 0.000 0.563 159 c N 1.963 120.639 118.600 0.125 0.000 4.356 159 c HA -0.171 4.388 4.570 -0.018 0.000 0.296 159 c C 1.840 175.969 174.090 0.065 0.000 1.424 159 c CA 1.240 57.633 56.329 0.106 0.000 2.000 159 c CB -3.272 39.319 42.510 0.135 0.000 1.262 159 c HN 0.815 nan 8.230 nan 0.000 0.789 160 T N -2.782 111.804 114.554 0.054 0.000 3.085 160 T HA -0.042 4.297 4.350 -0.018 0.000 0.263 160 T C 1.361 176.078 174.700 0.027 0.000 1.127 160 T CA 1.726 63.848 62.100 0.036 0.000 1.103 160 T CB -0.276 68.612 68.868 0.035 0.000 0.921 160 T HN 0.884 nan 8.240 nan 0.000 0.510 161 T N -1.856 112.715 114.554 0.028 0.000 3.081 161 T HA 0.425 4.764 4.350 -0.018 0.000 0.255 161 T C 2.012 176.726 174.700 0.024 0.000 1.113 161 T CA 0.553 62.666 62.100 0.022 0.000 1.082 161 T CB -0.454 68.424 68.868 0.017 0.000 0.939 161 T HN 0.702 nan 8.240 nan 0.000 0.506 162 G N 1.094 109.913 108.800 0.032 0.000 2.184 162 G HA2 -0.246 3.703 3.960 -0.018 0.000 0.264 162 G HA3 -0.246 3.703 3.960 -0.018 0.000 0.264 162 G C -0.103 174.823 174.900 0.043 0.000 0.975 162 G CA 0.224 45.344 45.100 0.033 0.000 0.642 162 G HN 0.657 nan 8.290 nan 0.000 0.536 163 K N 0.596 121.023 120.400 0.045 0.000 2.521 163 K HA 0.643 4.952 4.320 -0.018 0.000 0.248 163 K C 0.111 176.745 176.600 0.057 0.000 0.978 163 K CA 0.035 56.351 56.287 0.048 0.000 0.947 163 K CB 1.227 33.744 32.500 0.029 0.000 1.165 163 K HN 0.815 nan 8.250 nan 0.000 0.445 164 c N -0.935 117.723 118.600 0.096 0.000 3.173 164 c HA 0.957 5.516 4.570 -0.018 0.000 0.310 164 c C 0.300 174.474 174.090 0.140 0.000 1.306 164 c CA -0.866 55.523 56.329 0.100 0.000 1.426 164 c CB 1.045 43.644 42.510 0.147 0.000 1.800 164 c HN 0.778 nan 8.230 nan 0.000 0.470 165 G N 0.547 109.366 108.800 0.032 0.000 2.735 165 G HA2 0.869 4.818 3.960 -0.018 0.000 0.301 165 G HA3 0.869 4.818 3.960 -0.018 0.000 0.301 165 G C -2.998 171.648 174.900 -0.423 0.000 1.279 165 G CA -1.414 43.662 45.100 -0.040 0.000 1.019 165 G HN 0.774 nan 8.290 nan 0.000 0.497 166 P HA 0.241 nan 4.420 nan 0.000 0.269 166 P C 0.034 177.150 177.300 -0.308 0.000 1.217 166 P CA 0.107 62.753 63.100 -0.757 0.000 0.783 166 P CB 0.885 32.380 31.700 -0.340 0.000 0.898 167 T N -3.925 110.528 114.554 -0.167 0.000 2.838 167 T HA 0.247 4.586 4.350 -0.018 0.000 0.292 167 T C 1.016 175.724 174.700 0.013 0.000 1.113 167 T CA -0.714 61.383 62.100 -0.004 0.000 1.008 167 T CB 1.496 70.504 68.868 0.233 0.000 1.259 167 T HN 0.463 nan 8.240 nan 0.000 0.520 168 E N -0.322 119.841 120.200 -0.062 0.000 2.097 168 E HA -0.238 4.101 4.350 -0.018 0.000 0.196 168 E C 1.079 177.643 176.600 -0.059 0.000 1.000 168 E CA 1.722 58.032 56.400 -0.150 0.000 0.804 168 E CB -0.257 29.224 29.700 -0.365 0.000 0.740 168 E HN 0.731 nan 8.360 nan 0.000 0.454 169 Y N 0.791 121.182 120.300 0.152 0.000 2.184 169 Y HA -0.145 4.394 4.550 -0.019 0.000 0.290 169 Y C 3.008 179.134 175.900 0.377 0.000 1.129 169 Y CA 1.339 59.563 58.100 0.208 0.000 1.144 169 Y CB -0.807 37.728 38.460 0.126 0.000 0.995 169 Y HN 0.192 nan 8.280 nan 0.000 0.513 170 S N 0.437 116.408 115.700 0.452 0.000 2.382 170 S HA -0.199 4.260 4.470 -0.018 0.000 0.228 170 S C 1.977 176.790 174.600 0.355 0.000 1.027 170 S CA 1.075 59.534 58.200 0.431 0.000 0.991 170 S CB -0.449 62.892 63.200 0.235 0.000 0.823 170 S HN 0.418 nan 8.310 nan 0.000 0.469 171 R N -0.251 120.382 120.500 0.222 0.000 2.148 171 R HA 0.035 4.364 4.340 -0.018 0.000 0.227 171 R C 2.104 178.495 176.300 0.151 0.000 1.103 171 R CA 1.393 57.583 56.100 0.150 0.000 0.983 171 R CB -0.532 29.816 30.300 0.080 0.000 0.874 171 R HN 0.609 nan 8.270 nan 0.000 0.451 172 F N 0.803 120.791 119.950 0.064 0.000 2.075 172 F HA -0.176 4.341 4.527 -0.017 0.000 0.297 172 F C 1.618 177.374 175.800 -0.074 0.000 1.113 172 F CA 1.354 59.323 58.000 -0.051 0.000 1.218 172 F CB -0.460 38.458 39.000 -0.138 0.000 0.984 172 F HN -0.182 nan 8.300 nan 0.000 0.472 173 F N 0.872 120.706 119.950 -0.194 0.000 2.126 173 F HA -0.153 4.363 4.527 -0.019 0.000 0.299 173 F C 2.427 178.102 175.800 -0.209 0.000 1.096 173 F CA 1.864 59.685 58.000 -0.297 0.000 1.255 173 F CB -0.852 38.171 39.000 0.038 0.000 0.997 173 F HN -0.048 nan 8.300 nan 0.000 0.479 174 K N 0.632 121.098 120.400 0.110 0.000 2.097 174 K HA -0.132 4.177 4.320 -0.018 0.000 0.205 174 K C 2.174 178.762 176.600 -0.020 0.000 1.050 174 K CA 1.074 57.402 56.287 0.069 0.000 0.938 174 K CB -0.228 32.341 32.500 0.116 0.000 0.718 174 K HN 0.101 nan 8.250 nan 0.000 0.442 175 R N -0.226 120.228 120.500 -0.075 0.000 2.066 175 R HA -0.034 4.295 4.340 -0.018 0.000 0.232 175 R C 1.833 178.049 176.300 -0.141 0.000 1.131 175 R CA 1.190 57.236 56.100 -0.089 0.000 0.955 175 R CB -0.184 30.072 30.300 -0.072 0.000 0.851 175 R HN 0.151 nan 8.270 nan 0.000 0.432 176 L N -0.099 120.954 121.223 -0.284 0.000 2.109 176 L HA -0.055 4.274 4.340 -0.018 0.000 0.207 176 L C 0.524 177.300 176.870 -0.156 0.000 1.086 176 L CA 0.947 55.616 54.840 -0.285 0.000 0.760 176 L CB -0.132 41.599 42.059 -0.546 0.000 0.910 176 L HN 0.338 nan 8.230 nan 0.000 0.437 177 c N 0.024 118.561 118.600 -0.105 0.000 3.164 177 c HA 0.261 4.820 4.570 -0.018 0.000 0.250 177 c C -1.130 172.971 174.090 0.018 0.000 1.151 177 c CA -0.759 55.567 56.329 -0.006 0.000 1.449 177 c CB 0.871 43.417 42.510 0.060 0.000 1.825 177 c HN 0.128 nan 8.230 nan 0.000 0.478 178 P HA -0.095 nan 4.420 nan 0.000 0.220 178 P C 0.794 178.090 177.300 -0.008 0.000 1.148 178 P CA 1.449 64.549 63.100 0.001 0.000 0.803 178 P CB 0.257 31.955 31.700 -0.005 0.000 0.782 179 D N -1.089 119.319 120.400 0.013 0.000 2.336 179 D HA 0.252 4.882 4.640 -0.018 0.000 0.228 179 D C -0.101 176.217 176.300 0.030 0.000 1.120 179 D CA -0.154 53.851 54.000 0.009 0.000 0.839 179 D CB -0.294 40.527 40.800 0.035 0.000 0.932 179 D HN -0.012 nan 8.370 nan 0.000 0.509 180 A N -0.330 122.515 122.820 0.041 0.000 2.435 180 A HA 0.545 4.854 4.320 -0.018 0.000 0.304 180 A C -0.763 176.858 177.584 0.063 0.000 1.064 180 A CA -0.688 51.415 52.037 0.110 0.000 0.727 180 A CB 0.578 19.692 19.000 0.190 0.000 1.284 180 A HN 0.049 nan 8.150 nan 0.000 0.415 181 F N 1.711 121.688 119.950 0.045 0.000 2.602 181 F HA 0.120 4.636 4.527 -0.020 0.000 0.385 181 F C 1.835 177.650 175.800 0.025 0.000 1.063 181 F CA 1.493 59.496 58.000 0.005 0.000 1.233 181 F CB 0.950 39.926 39.000 -0.039 0.000 1.067 181 F HN 0.649 nan 8.300 nan 0.000 0.564 182 S N 2.743 118.578 115.700 0.225 0.000 2.505 182 S HA 0.187 4.646 4.470 -0.018 0.000 0.216 182 S C -0.424 174.382 174.600 0.342 0.000 1.018 182 S CA 0.031 58.386 58.200 0.259 0.000 0.911 182 S CB -0.157 63.246 63.200 0.339 0.000 0.818 182 S HN 0.631 nan 8.310 nan 0.000 0.497 183 Y N -2.996 117.395 120.300 0.150 0.000 2.689 183 Y HA 0.669 5.209 4.550 -0.017 0.000 0.333 183 Y C 0.532 176.524 175.900 0.152 0.000 1.208 183 Y CA -1.568 56.610 58.100 0.130 0.000 1.055 183 Y CB 0.568 39.120 38.460 0.153 0.000 1.304 183 Y HN -0.261 nan 8.280 nan 0.000 0.455 184 V N 1.232 121.171 119.914 0.041 0.000 2.332 184 V HA -0.247 3.862 4.120 -0.018 0.000 0.248 184 V C 1.593 177.573 176.094 -0.190 0.000 1.055 184 V CA 2.359 64.619 62.300 -0.067 0.000 1.038 184 V CB -0.540 31.290 31.823 0.012 0.000 0.651 184 V HN 0.772 nan 8.190 nan 0.000 0.450 185 L N -0.016 120.967 121.223 -0.401 0.000 2.728 185 L HA 0.240 4.570 4.340 -0.018 0.000 0.235 185 L C 0.454 176.938 176.870 -0.642 0.000 1.197 185 L CA -0.320 54.313 54.840 -0.345 0.000 0.992 185 L CB -0.167 41.881 42.059 -0.018 0.000 1.263 185 L HN 0.268 nan 8.230 nan 0.000 0.484 186 D N 1.349 121.171 120.400 -0.963 0.000 2.400 186 D HA -0.087 4.542 4.640 -0.018 0.000 0.238 186 D C 0.250 176.421 176.300 -0.215 0.000 1.157 186 D CA 0.254 53.898 54.000 -0.594 0.000 0.889 186 D CB 1.005 41.605 40.800 -0.335 0.000 1.199 186 D HN -0.242 nan 8.370 nan 0.000 0.436 187 K N 3.341 123.664 120.400 -0.129 0.000 2.453 187 K HA 0.106 4.415 4.320 -0.018 0.000 0.280 187 K C -2.323 174.123 176.600 -0.256 0.000 1.045 187 K CA -1.005 55.216 56.287 -0.109 0.000 1.059 187 K CB 0.146 32.610 32.500 -0.060 0.000 0.901 187 K HN 0.343 nan 8.250 nan 0.000 0.475 188 P HA 0.094 nan 4.420 nan 0.000 0.268 188 P C 0.084 177.167 177.300 -0.363 0.000 1.205 188 P CA 0.077 62.990 63.100 -0.311 0.000 0.771 188 P CB 0.650 32.391 31.700 0.069 0.000 0.858 189 T N -2.381 111.823 114.554 -0.583 0.000 3.266 189 T HA 0.156 4.495 4.350 -0.018 0.000 0.278 189 T C 0.279 174.964 174.700 -0.024 0.000 1.010 189 T CA -0.380 61.562 62.100 -0.263 0.000 0.909 189 T CB -0.885 67.807 68.868 -0.292 0.000 1.122 189 T HN 0.158 nan 8.240 nan 0.000 0.536 190 T N 2.450 117.067 114.554 0.106 0.000 2.901 190 T HA 0.436 4.775 4.350 -0.018 0.000 0.301 190 T C 0.141 174.934 174.700 0.155 0.000 1.012 190 T CA -0.270 61.965 62.100 0.225 0.000 1.135 190 T CB 1.225 70.274 68.868 0.301 0.000 0.936 190 T HN 0.169 nan 8.240 nan 0.000 0.539 191 V N 3.680 123.672 119.914 0.129 0.000 2.472 191 V HA 0.345 4.454 4.120 -0.018 0.000 0.290 191 V C 0.522 176.657 176.094 0.068 0.000 1.037 191 V CA -0.740 61.601 62.300 0.069 0.000 0.908 191 V CB 1.899 33.721 31.823 -0.001 0.000 0.985 191 V HN 0.958 nan 8.190 nan 0.000 0.454 192 T N 4.019 118.587 114.554 0.023 0.000 2.744 192 T HA 0.396 4.735 4.350 -0.018 0.000 0.291 192 T C -0.229 174.380 174.700 -0.152 0.000 0.957 192 T CA -0.172 61.840 62.100 -0.148 0.000 1.002 192 T CB 0.469 69.304 68.868 -0.055 0.000 0.919 192 T HN 0.724 nan 8.240 nan 0.000 0.468 193 c N 4.897 123.373 118.600 -0.205 0.000 2.562 193 c HA 0.594 5.153 4.570 -0.018 0.000 0.332 193 c C -2.202 171.805 174.090 -0.139 0.000 1.201 193 c CA -1.890 54.367 56.329 -0.121 0.000 1.803 193 c CB 1.354 43.847 42.510 -0.028 0.000 2.328 193 c HN 0.597 nan 8.230 nan 0.000 0.500 194 P HA 0.135 nan 4.420 nan 0.000 0.265 194 P C 0.050 177.304 177.300 -0.076 0.000 1.187 194 P CA 0.636 63.683 63.100 -0.090 0.000 0.766 194 P CB 0.269 31.916 31.700 -0.089 0.000 0.820 195 G N 1.552 110.322 108.800 -0.051 0.000 2.414 195 G HA2 0.175 4.124 3.960 -0.018 0.000 0.236 195 G HA3 0.175 4.124 3.960 -0.018 0.000 0.236 195 G C 0.209 175.095 174.900 -0.023 0.000 1.293 195 G CA 0.047 45.136 45.100 -0.018 0.000 0.869 195 G HN 0.562 nan 8.290 nan 0.000 0.556 196 S N -0.117 115.586 115.700 0.004 0.000 3.586 196 S HA -0.193 4.266 4.470 -0.018 0.000 0.309 196 S C 1.060 175.599 174.600 -0.103 0.000 1.195 196 S CA 0.718 58.907 58.200 -0.018 0.000 0.895 196 S CB -1.698 61.489 63.200 -0.022 0.000 0.983 196 S HN 0.944 nan 8.310 nan 0.000 0.563 197 S N 2.085 117.689 115.700 -0.159 0.000 2.589 197 S HA 0.391 4.850 4.470 -0.018 0.000 0.265 197 S C 0.635 174.851 174.600 -0.640 0.000 1.342 197 S CA -0.471 57.479 58.200 -0.416 0.000 1.005 197 S CB 0.376 63.252 63.200 -0.541 0.000 0.909 197 S HN 0.499 nan 8.310 nan 0.000 0.555 198 N N -0.263 117.943 118.700 -0.824 0.000 2.402 198 N HA 0.588 5.317 4.740 -0.018 0.000 0.294 198 N C -1.507 173.306 175.510 -1.162 0.000 1.203 198 N CA -0.335 52.222 53.050 -0.821 0.000 0.838 198 N CB 1.161 39.394 38.487 -0.423 0.000 1.306 198 N HN 0.508 nan 8.380 nan 0.000 0.510 199 Y N -0.656 119.296 120.300 -0.581 0.000 2.615 199 Y HA 0.484 5.022 4.550 -0.019 0.000 0.341 199 Y C -0.047 175.700 175.900 -0.256 0.000 1.089 199 Y CA -0.995 56.836 58.100 -0.448 0.000 1.049 199 Y CB 1.975 40.082 38.460 -0.588 0.000 1.296 199 Y HN 0.255 nan 8.280 nan 0.000 0.470 200 R N 1.069 121.631 120.500 0.103 0.000 2.532 200 R HA 0.781 5.110 4.340 -0.018 0.000 0.297 200 R C -2.303 174.078 176.300 0.134 0.000 0.984 200 R CA -0.645 55.495 56.100 0.066 0.000 0.884 200 R CB 1.587 31.890 30.300 0.006 0.000 1.182 200 R HN 0.575 nan 8.270 nan 0.000 0.442 201 V N 3.748 123.658 119.914 -0.006 0.000 2.370 201 V HA 0.366 4.475 4.120 -0.018 0.000 0.283 201 V C -0.316 175.575 176.094 -0.338 0.000 1.023 201 V CA -0.411 61.782 62.300 -0.178 0.000 0.857 201 V CB 1.746 33.345 31.823 -0.373 0.000 0.985 201 V HN 0.801 nan 8.190 nan 0.000 0.443 202 T N 5.966 120.361 114.554 -0.265 0.000 2.791 202 T HA 0.581 4.920 4.350 -0.018 0.000 0.288 202 T C -0.462 174.096 174.700 -0.238 0.000 0.999 202 T CA -0.188 61.770 62.100 -0.237 0.000 0.952 202 T CB 0.425 69.255 68.868 -0.063 0.000 0.938 202 T HN 0.248 nan 8.240 nan 0.000 0.444 203 F N 1.007 120.971 119.950 0.024 0.000 2.399 203 F HA 0.315 4.832 4.527 -0.016 0.000 0.342 203 F C 1.316 177.111 175.800 -0.010 0.000 1.106 203 F CA -1.361 56.646 58.000 0.010 0.000 1.196 203 F CB -0.045 38.946 39.000 -0.015 0.000 1.163 203 F HN 0.664 nan 8.300 nan 0.000 0.547 204 c N 3.325 122.055 118.600 0.216 0.000 3.896 204 c HA -0.138 4.421 4.570 -0.018 0.000 0.300 204 c C -0.764 173.381 174.090 0.091 0.000 1.322 204 c CA -0.631 55.775 56.329 0.128 0.000 2.130 204 c CB -2.305 40.225 42.510 0.034 0.000 1.363 204 c HN 0.696 nan 8.230 nan 0.000 0.642 205 P HA -0.071 nan 4.420 nan 0.000 0.220 205 P C 0.845 178.182 177.300 0.061 0.000 1.148 205 P CA 2.374 65.515 63.100 0.068 0.000 0.803 205 P CB 0.042 31.788 31.700 0.077 0.000 0.782 206 T N 0.000 114.600 114.554 0.076 0.000 3.816 206 T HA 0.000 4.339 4.350 -0.018 0.000 0.228 206 T CA 0.000 62.139 62.100 0.064 0.000 1.349 206 T CB 0.000 68.908 68.868 0.067 0.000 0.612 206 T HN 0.000 nan 8.240 nan 0.000 0.658