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 1kwn_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 VTFcPTA 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 0.000 177.644 177.584 0.100 0.000 1.274 1 A CA 0.000 52.080 52.037 0.072 0.000 0.836 1 A CB 0.000 19.089 19.000 0.149 0.000 0.831 2 T N -0.815 113.736 114.554 -0.006 0.000 2.795 2 T HA 0.768 5.116 4.350 -0.004 0.000 0.282 2 T C -0.913 173.758 174.700 -0.048 0.000 0.980 2 T CA -0.317 61.784 62.100 0.001 0.000 1.012 2 T CB 0.346 69.179 68.868 -0.057 0.000 0.936 2 T HN 0.582 nan 8.240 nan 0.000 0.457 3 F N 1.358 121.229 119.950 -0.132 0.000 2.477 3 F HA 0.456 4.980 4.527 -0.004 0.000 0.335 3 F C 0.437 176.127 175.800 -0.184 0.000 1.130 3 F CA -1.095 56.822 58.000 -0.138 0.000 0.948 3 F CB 2.076 40.936 39.000 -0.234 0.000 1.154 3 F HN 0.719 nan 8.300 nan 0.000 0.439 4 E N 4.604 124.807 120.200 0.005 0.000 2.146 4 E HA 0.505 4.853 4.350 -0.004 0.000 0.282 4 E C -1.097 175.485 176.600 -0.030 0.000 0.989 4 E CA -0.380 56.002 56.400 -0.031 0.000 0.799 4 E CB 0.873 30.553 29.700 -0.033 0.000 1.088 4 E HN 0.562 nan 8.360 nan 0.000 0.397 5 I N 4.940 125.491 120.570 -0.032 0.000 2.330 5 I HA 0.262 4.430 4.170 -0.004 0.000 0.289 5 I C -0.785 175.338 176.117 0.010 0.000 1.001 5 I CA -0.909 60.362 61.300 -0.049 0.000 1.193 5 I CB 1.636 39.660 38.000 0.039 0.000 1.345 5 I HN 0.250 nan 8.210 nan 0.000 0.461 6 V N 5.216 125.077 119.914 -0.088 0.000 2.448 6 V HA 0.313 4.430 4.120 -0.004 0.000 0.295 6 V C -0.183 175.923 176.094 0.020 0.000 1.025 6 V CA -0.753 61.535 62.300 -0.020 0.000 0.859 6 V CB 1.888 33.690 31.823 -0.035 0.000 0.988 6 V HN 0.660 nan 8.190 nan 0.000 0.431 7 N N 3.640 122.399 118.700 0.099 0.000 2.500 7 N HA 0.236 4.974 4.740 -0.004 0.000 0.236 7 N C 0.647 176.169 175.510 0.021 0.000 1.022 7 N CA -0.194 52.939 53.050 0.138 0.000 0.935 7 N CB 0.598 39.134 38.487 0.081 0.000 1.147 7 N HN 0.612 nan 8.380 nan 0.000 0.512 8 R N 2.309 122.821 120.500 0.019 0.000 2.317 8 R HA 0.233 4.570 4.340 -0.004 0.000 0.208 8 R C -0.173 176.081 176.300 -0.076 0.000 0.914 8 R CA -0.206 55.882 56.100 -0.020 0.000 1.060 8 R CB -0.183 30.118 30.300 0.002 0.000 1.015 8 R HN 0.517 nan 8.270 nan 0.000 0.498 9 c N 0.582 119.081 118.600 -0.169 0.000 2.700 9 c HA 0.031 4.599 4.570 -0.004 0.000 0.397 9 c C 2.131 176.012 174.090 -0.348 0.000 1.301 9 c CA -0.234 55.850 56.329 -0.408 0.000 2.219 9 c CB 1.365 43.282 42.510 -0.989 0.000 2.699 9 c HN 0.548 nan 8.230 nan 0.000 0.669 10 S N -0.050 115.478 115.700 -0.287 0.000 2.561 10 S HA 0.011 4.478 4.470 -0.004 0.000 0.225 10 S C -0.010 174.575 174.600 -0.026 0.000 0.977 10 S CA 0.261 58.409 58.200 -0.086 0.000 0.926 10 S CB -0.472 62.751 63.200 0.038 0.000 0.769 10 S HN 0.818 nan 8.310 nan 0.000 0.533 11 Y N -0.603 119.692 120.300 -0.009 0.000 2.549 11 Y HA 0.756 5.304 4.550 -0.003 0.000 0.339 11 Y C 0.003 175.852 175.900 -0.084 0.000 1.053 11 Y CA -1.529 56.554 58.100 -0.028 0.000 1.105 11 Y CB 0.100 38.560 38.460 0.000 0.000 1.258 11 Y HN -0.221 nan 8.280 nan 0.000 0.478 12 T N 3.016 117.587 114.554 0.028 0.000 2.930 12 T HA 0.434 4.782 4.350 -0.004 0.000 0.306 12 T C -0.016 174.566 174.700 -0.196 0.000 1.045 12 T CA -0.269 61.687 62.100 -0.240 0.000 1.134 12 T CB 0.432 69.038 68.868 -0.436 0.000 0.961 12 T HN 0.798 nan 8.240 nan 0.000 0.545 13 V N 0.052 119.751 119.914 -0.358 0.000 3.074 13 V HA 0.689 4.806 4.120 -0.004 0.000 0.314 13 V C -1.325 174.532 176.094 -0.396 0.000 1.117 13 V CA -1.333 60.849 62.300 -0.196 0.000 1.014 13 V CB 2.266 33.960 31.823 -0.215 0.000 1.057 13 V HN 0.910 nan 8.190 nan 0.000 0.438 14 W N 1.972 123.210 121.300 -0.105 0.000 2.338 14 W HA 0.736 5.394 4.660 -0.003 0.000 0.315 14 W C 0.337 176.756 176.519 -0.166 0.000 1.005 14 W CA -0.344 56.939 57.345 -0.103 0.000 1.380 14 W CB 1.769 31.235 29.460 0.010 0.000 1.235 14 W HN 1.035 nan 8.180 nan 0.000 0.409 15 A N 2.773 125.585 122.820 -0.014 0.000 2.406 15 A HA 0.715 5.033 4.320 -0.004 0.000 0.243 15 A C -0.132 177.400 177.584 -0.087 0.000 1.082 15 A CA 0.054 52.118 52.037 0.044 0.000 0.786 15 A CB 0.580 19.805 19.000 0.374 0.000 1.029 15 A HN 0.667 nan 8.150 nan 0.000 0.495 16 A N -0.174 122.451 122.820 -0.325 0.000 2.515 16 A HA 0.831 5.148 4.320 -0.004 0.000 0.298 16 A C -0.465 176.789 177.584 -0.549 0.000 1.059 16 A CA 0.059 51.707 52.037 -0.648 0.000 0.698 16 A CB 1.481 19.524 19.000 -1.596 0.000 1.289 16 A HN 2.488 nan 8.150 nan 0.000 0.404 17 A N 0.669 123.329 122.820 -0.267 0.000 2.429 17 A HA 0.850 5.168 4.320 -0.004 0.000 0.289 17 A C -0.532 177.107 177.584 0.092 0.000 1.043 17 A CA 0.187 52.200 52.037 -0.041 0.000 0.722 17 A CB 1.209 20.169 19.000 -0.067 0.000 1.243 17 A HN 2.097 nan 8.150 nan 0.000 0.415 18 S N 1.072 116.940 115.700 0.280 0.000 2.570 18 S HA 0.596 5.063 4.470 -0.004 0.000 0.270 18 S C -0.300 174.431 174.600 0.218 0.000 1.149 18 S CA -0.088 58.253 58.200 0.234 0.000 0.837 18 S CB 1.303 64.704 63.200 0.336 0.000 1.124 18 S HN 0.980 nan 8.310 nan 0.000 0.465 19 K N 1.241 121.652 120.400 0.019 0.000 2.514 19 K HA 0.550 4.868 4.320 -0.004 0.000 0.207 19 K C 1.092 177.520 176.600 -0.287 0.000 1.035 19 K CA 0.163 56.450 56.287 0.000 0.000 1.113 19 K CB 0.352 32.853 32.500 0.002 0.000 0.846 19 K HN 1.161 nan 8.250 nan 0.000 0.491 20 G N 2.484 110.775 108.800 -0.848 0.000 2.358 20 G HA2 -0.320 3.637 3.960 -0.004 0.000 0.224 20 G HA3 -0.320 3.637 3.960 -0.004 0.000 0.224 20 G C 0.514 175.095 174.900 -0.532 0.000 1.073 20 G CA 0.402 44.715 45.100 -1.311 0.000 0.635 20 G HN 0.575 nan 8.290 nan 0.000 0.509 21 D N 0.650 120.877 120.400 -0.288 0.000 2.469 21 D HA 0.661 5.299 4.640 -0.004 0.000 0.215 21 D C 0.626 176.861 176.300 -0.108 0.000 1.154 21 D CA 1.078 54.982 54.000 -0.160 0.000 0.832 21 D CB 0.319 41.056 40.800 -0.105 0.000 1.008 21 D HN 1.586 nan 8.370 nan 0.000 0.506 22 A N -0.165 122.590 122.820 -0.108 0.000 2.599 22 A HA 0.677 4.994 4.320 -0.004 0.000 0.294 22 A C -0.945 176.620 177.584 -0.032 0.000 1.055 22 A CA -0.500 51.505 52.037 -0.053 0.000 0.683 22 A CB 0.819 19.800 19.000 -0.032 0.000 1.278 22 A HN 0.360 nan 8.150 nan 0.000 0.412 23 A N 0.800 123.619 122.820 -0.003 0.000 2.425 23 A HA 0.592 4.909 4.320 -0.004 0.000 0.242 23 A C -0.133 177.467 177.584 0.026 0.000 1.077 23 A CA 0.044 52.096 52.037 0.024 0.000 0.781 23 A CB -0.166 18.852 19.000 0.031 0.000 1.020 23 A HN 0.966 nan 8.150 nan 0.000 0.494 24 L N 2.511 123.755 121.223 0.035 0.000 2.264 24 L HA 0.280 4.617 4.340 -0.004 0.000 0.289 24 L C 0.825 177.694 176.870 -0.001 0.000 1.044 24 L CA -0.263 54.585 54.840 0.012 0.000 0.807 24 L CB 0.625 42.688 42.059 0.005 0.000 1.192 24 L HN 1.080 nan 8.230 nan 0.000 0.425 25 D N 2.555 122.954 120.400 -0.002 0.000 3.393 25 D HA -0.323 4.315 4.640 -0.004 0.000 0.178 25 D C 1.054 177.405 176.300 0.084 0.000 1.201 25 D CA 1.589 55.598 54.000 0.015 0.000 1.086 25 D CB -0.001 40.759 40.800 -0.067 0.000 0.568 25 D HN 0.659 nan 8.370 nan 0.000 0.637 26 A N 0.112 123.042 122.820 0.185 0.000 2.119 26 A HA 0.355 4.672 4.320 -0.004 0.000 0.217 26 A C 1.975 179.659 177.584 0.168 0.000 1.153 26 A CA 2.582 54.734 52.037 0.192 0.000 0.692 26 A CB -0.497 18.656 19.000 0.255 0.000 0.799 26 A HN 1.683 nan 8.150 nan 0.000 0.458 27 G N -2.590 106.343 108.800 0.222 0.000 2.320 27 G HA2 0.148 4.105 3.960 -0.004 0.000 0.242 27 G HA3 0.148 4.105 3.960 -0.004 0.000 0.242 27 G C 0.867 175.844 174.900 0.127 0.000 1.033 27 G CA 0.400 45.582 45.100 0.137 0.000 0.620 27 G HN 2.075 nan 8.290 nan 0.000 0.517 28 G N -1.365 107.499 108.800 0.106 0.000 2.547 28 G HA2 0.743 4.700 3.960 -0.004 0.000 0.291 28 G HA3 0.743 4.700 3.960 -0.004 0.000 0.291 28 G C -1.355 173.245 174.900 -0.500 0.000 1.471 28 G CA 0.267 45.290 45.100 -0.128 0.000 0.798 28 G HN 0.736 nan 8.290 nan 0.000 0.504 29 R N -0.344 119.759 120.500 -0.662 0.000 2.664 29 R HA 0.296 4.634 4.340 -0.004 0.000 0.260 29 R C -1.042 174.977 176.300 -0.468 0.000 1.062 29 R CA -0.749 54.900 56.100 -0.752 0.000 0.902 29 R CB 1.957 31.339 30.300 -1.529 0.000 1.258 29 R HN 0.720 nan 8.270 nan 0.000 0.465 30 Q N 3.459 123.025 119.800 -0.390 0.000 2.313 30 Q HA 0.267 4.605 4.340 -0.004 0.000 0.266 30 Q C -1.165 174.529 176.000 -0.509 0.000 0.989 30 Q CA 0.188 55.619 55.803 -0.621 0.000 0.890 30 Q CB 0.683 29.141 28.738 -0.466 0.000 1.200 30 Q HN 0.431 nan 8.270 nan 0.000 0.396 31 L N 4.980 125.896 121.223 -0.512 0.000 2.377 31 L HA 0.407 4.745 4.340 -0.004 0.000 0.270 31 L C -0.433 176.242 176.870 -0.326 0.000 0.991 31 L CA -0.625 54.035 54.840 -0.299 0.000 0.851 31 L CB 1.509 43.498 42.059 -0.116 0.000 1.218 31 L HN 0.771 nan 8.230 nan 0.000 0.420 32 N N 0.738 119.283 118.700 -0.259 0.000 2.326 32 N HA 0.039 4.777 4.740 -0.004 0.000 0.239 32 N C 0.205 175.629 175.510 -0.144 0.000 1.301 32 N CA -0.251 52.676 53.050 -0.206 0.000 0.909 32 N CB 0.538 38.935 38.487 -0.150 0.000 1.156 32 N HN 0.460 nan 8.380 nan 0.000 0.462 33 S N -0.142 115.485 115.700 -0.121 0.000 2.546 33 S HA 0.226 4.694 4.470 -0.004 0.000 0.290 33 S C 1.225 175.786 174.600 -0.066 0.000 1.262 33 S CA 0.699 58.839 58.200 -0.099 0.000 1.083 33 S CB -0.951 62.199 63.200 -0.084 0.000 0.859 33 S HN 0.801 nan 8.310 nan 0.000 0.495 34 G N 3.750 112.519 108.800 -0.051 0.000 2.213 34 G HA2 -0.195 3.763 3.960 -0.004 0.000 0.236 34 G HA3 -0.195 3.763 3.960 -0.004 0.000 0.236 34 G C -0.092 174.796 174.900 -0.020 0.000 0.991 34 G CA 0.160 45.242 45.100 -0.030 0.000 0.629 34 G HN 0.693 nan 8.290 nan 0.000 0.517 35 E N 0.729 120.912 120.200 -0.029 0.000 2.390 35 E HA 0.545 4.893 4.350 -0.004 0.000 0.261 35 E C -0.245 176.371 176.600 0.025 0.000 1.076 35 E CA 0.319 56.710 56.400 -0.014 0.000 0.905 35 E CB 0.940 30.612 29.700 -0.046 0.000 0.984 35 E HN 0.214 nan 8.360 nan 0.000 0.427 36 S N 1.226 116.956 115.700 0.050 0.000 2.513 36 S HA 0.415 4.882 4.470 -0.004 0.000 0.299 36 S C -1.638 173.073 174.600 0.186 0.000 1.087 36 S CA -0.780 57.476 58.200 0.092 0.000 1.012 36 S CB 1.001 64.232 63.200 0.052 0.000 1.044 36 S HN 0.466 nan 8.310 nan 0.000 0.485 37 W N 2.765 124.052 121.300 -0.022 0.000 2.619 37 W HA 0.537 5.194 4.660 -0.005 0.000 0.327 37 W C -1.138 175.379 176.519 -0.004 0.000 1.027 37 W CA -0.629 56.706 57.345 -0.017 0.000 1.233 37 W CB 1.005 30.453 29.460 -0.020 0.000 1.370 37 W HN 0.466 nan 8.180 nan 0.000 0.453 38 T N 7.739 122.254 114.554 -0.065 0.000 2.749 38 T HA 0.552 4.899 4.350 -0.004 0.000 0.287 38 T C 0.020 174.477 174.700 -0.404 0.000 0.970 38 T CA -0.320 61.662 62.100 -0.197 0.000 0.980 38 T CB 0.259 69.091 68.868 -0.060 0.000 0.924 38 T HN 0.391 nan 8.240 nan 0.000 0.456 39 I N 0.832 121.126 120.570 -0.460 0.000 2.797 39 I HA 0.665 4.832 4.170 -0.004 0.000 0.307 39 I C -0.590 175.428 176.117 -0.164 0.000 1.033 39 I CA -1.107 59.935 61.300 -0.430 0.000 1.071 39 I CB 1.946 39.521 38.000 -0.709 0.000 1.255 39 I HN 0.278 nan 8.210 nan 0.000 0.445 40 N N 3.342 121.976 118.700 -0.109 0.000 2.408 40 N HA 0.480 5.217 4.740 -0.004 0.000 0.280 40 N C -1.208 174.297 175.510 -0.009 0.000 1.002 40 N CA -0.382 52.656 53.050 -0.021 0.000 0.907 40 N CB 2.707 41.188 38.487 -0.010 0.000 1.161 40 N HN 0.396 nan 8.380 nan 0.000 0.488 41 V N 1.535 121.483 119.914 0.057 0.000 2.448 41 V HA 0.181 4.298 4.120 -0.004 0.000 0.295 41 V C 0.501 176.656 176.094 0.102 0.000 1.025 41 V CA -0.885 61.454 62.300 0.064 0.000 0.859 41 V CB 1.942 33.795 31.823 0.051 0.000 0.988 41 V HN 0.598 nan 8.190 nan 0.000 0.431 42 E N 6.056 126.304 120.200 0.080 0.000 2.414 42 E HA 0.114 4.461 4.350 -0.004 0.000 0.263 42 E C -2.306 174.350 176.600 0.094 0.000 1.000 42 E CA -1.344 55.098 56.400 0.070 0.000 0.914 42 E CB 0.926 30.657 29.700 0.052 0.000 0.948 42 E HN 0.395 nan 8.360 nan 0.000 0.444 43 P HA 0.040 nan 4.420 nan 0.000 0.266 43 P C 0.238 177.579 177.300 0.069 0.000 1.195 43 P CA 0.868 64.014 63.100 0.078 0.000 0.768 43 P CB 0.611 32.339 31.700 0.047 0.000 0.838 44 G N 1.048 109.895 108.800 0.077 0.000 2.175 44 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.244 44 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.244 44 G C 0.269 175.216 174.900 0.079 0.000 0.982 44 G CA -0.047 45.087 45.100 0.055 0.000 0.641 44 G HN 0.609 nan 8.290 nan 0.000 0.527 45 T N 1.569 116.196 114.554 0.122 0.000 2.867 45 T HA 0.366 4.714 4.350 -0.004 0.000 0.297 45 T C 0.253 175.033 174.700 0.134 0.000 0.989 45 T CA 0.429 62.608 62.100 0.131 0.000 1.159 45 T CB 0.873 69.856 68.868 0.193 0.000 0.928 45 T HN 0.419 nan 8.240 nan 0.000 0.538 46 N N 1.729 120.474 118.700 0.074 0.000 2.372 46 N HA 0.435 5.173 4.740 -0.004 0.000 0.291 46 N C 0.691 176.205 175.510 0.007 0.000 1.024 46 N CA 0.287 53.369 53.050 0.053 0.000 0.873 46 N CB 1.256 39.767 38.487 0.040 0.000 1.206 46 N HN 0.859 nan 8.380 nan 0.000 0.486 47 G N 1.758 110.534 108.800 -0.040 0.000 2.182 47 G HA2 -0.157 3.800 3.960 -0.004 0.000 0.248 47 G HA3 -0.157 3.800 3.960 -0.004 0.000 0.248 47 G C 0.423 175.244 174.900 -0.132 0.000 1.042 47 G CA 0.062 45.117 45.100 -0.075 0.000 0.775 47 G HN 0.856 nan 8.290 nan 0.000 0.501 48 G N -0.587 107.952 108.800 -0.436 0.000 2.503 48 G HA2 0.594 4.551 3.960 -0.004 0.000 0.257 48 G HA3 0.594 4.551 3.960 -0.004 0.000 0.257 48 G C -0.079 174.231 174.900 -0.983 0.000 1.214 48 G CA -0.263 44.393 45.100 -0.740 0.000 0.839 48 G HN 0.493 nan 8.290 nan 0.000 0.559 49 K N 0.499 120.684 120.400 -0.360 0.000 2.502 49 K HA 0.517 4.834 4.320 -0.004 0.000 0.257 49 K C -1.224 175.561 176.600 0.309 0.000 0.938 49 K CA -0.672 55.562 56.287 -0.088 0.000 0.819 49 K CB 2.844 35.275 32.500 -0.116 0.000 1.333 49 K HN 0.346 nan 8.250 nan 0.000 0.434 50 I N 1.894 122.665 120.570 0.336 0.000 2.545 50 I HA 0.567 4.734 4.170 -0.004 0.000 0.292 50 I C -1.229 175.172 176.117 0.473 0.000 1.040 50 I CA -0.608 60.877 61.300 0.307 0.000 1.068 50 I CB 1.310 39.358 38.000 0.082 0.000 1.251 50 I HN 0.746 nan 8.210 nan 0.000 0.424 51 W N 4.814 126.227 121.300 0.188 0.000 3.025 51 W HA 0.880 5.538 4.660 -0.003 0.000 0.343 51 W C -1.694 174.920 176.519 0.159 0.000 1.246 51 W CA -1.080 56.372 57.345 0.179 0.000 1.178 51 W CB 0.853 30.355 29.460 0.068 0.000 1.463 51 W HN 0.533 nan 8.180 nan 0.000 0.578 52 A N 1.887 124.730 122.820 0.038 0.000 2.312 52 A HA 0.919 5.236 4.320 -0.004 0.000 0.328 52 A C -0.708 176.883 177.584 0.012 0.000 1.158 52 A CA -1.128 50.702 52.037 -0.345 0.000 0.821 52 A CB 0.976 19.419 19.000 -0.928 0.000 1.170 52 A HN 0.692 nan 8.150 nan 0.000 0.490 53 R N 0.285 120.807 120.500 0.036 0.000 2.637 53 R HA 0.650 4.987 4.340 -0.004 0.000 0.291 53 R C -0.566 175.862 176.300 0.214 0.000 0.963 53 R CA -0.444 55.756 56.100 0.167 0.000 0.901 53 R CB 2.115 32.532 30.300 0.196 0.000 1.160 53 R HN 0.841 nan 8.270 nan 0.000 0.457 54 T N -1.834 112.806 114.554 0.143 0.000 2.912 54 T HA 0.259 4.606 4.350 -0.004 0.000 0.288 54 T C -0.326 174.385 174.700 0.019 0.000 1.030 54 T CA -0.880 61.312 62.100 0.154 0.000 1.020 54 T CB 1.310 70.206 68.868 0.047 0.000 1.056 54 T HN 0.624 nan 8.240 nan 0.000 0.480 55 D N 0.263 120.688 120.400 0.042 0.000 2.737 55 D HA -0.135 4.502 4.640 -0.004 0.000 0.238 55 D C -0.362 175.659 176.300 -0.466 0.000 1.157 55 D CA 0.376 54.292 54.000 -0.141 0.000 0.694 55 D CB -1.546 39.223 40.800 -0.051 0.000 1.021 55 D HN 0.716 nan 8.370 nan 0.000 0.420 56 c N 0.735 118.693 118.600 -1.071 0.000 2.365 56 c HA 0.602 5.169 4.570 -0.004 0.000 0.349 56 c C 0.294 173.406 174.090 -1.629 0.000 1.191 56 c CA -0.643 54.825 56.329 -1.434 0.000 2.114 56 c CB 0.669 41.927 42.510 -2.086 0.000 2.367 56 c HN 0.277 nan 8.230 nan 0.000 0.530 57 Y N 0.829 120.535 120.300 -0.991 0.000 2.338 57 Y HA 0.633 5.180 4.550 -0.004 0.000 0.333 57 Y C -0.349 175.062 175.900 -0.816 0.000 0.968 57 Y CA -0.404 57.317 58.100 -0.633 0.000 1.123 57 Y CB 0.908 39.151 38.460 -0.362 0.000 1.165 57 Y HN 0.525 nan 8.280 nan 0.000 0.452 58 F N 2.160 122.072 119.950 -0.063 0.000 2.551 58 F HA 0.342 4.867 4.527 -0.004 0.000 0.316 58 F C 0.074 175.881 175.800 0.012 0.000 1.089 58 F CA -1.357 56.616 58.000 -0.045 0.000 0.915 58 F CB 1.456 40.409 39.000 -0.078 0.000 1.186 58 F HN 0.504 nan 8.300 nan 0.000 0.456 59 D N -0.128 120.394 120.400 0.204 0.000 2.440 59 D HA 0.076 4.714 4.640 -0.004 0.000 0.269 59 D C 0.747 177.112 176.300 0.107 0.000 1.249 59 D CA -0.332 53.742 54.000 0.123 0.000 1.055 59 D CB 0.266 41.114 40.800 0.079 0.000 1.104 59 D HN 0.515 nan 8.370 nan 0.000 0.561 60 D N -1.407 119.033 120.400 0.067 0.000 2.310 60 D HA -0.161 4.477 4.640 -0.004 0.000 0.212 60 D C 1.490 177.806 176.300 0.027 0.000 0.965 60 D CA 1.368 55.395 54.000 0.044 0.000 0.879 60 D CB -0.691 40.128 40.800 0.032 0.000 0.921 60 D HN 0.314 nan 8.370 nan 0.000 0.510 61 S N -1.342 114.377 115.700 0.031 0.000 2.575 61 S HA 0.381 4.848 4.470 -0.004 0.000 0.215 61 S C 1.695 176.297 174.600 0.003 0.000 0.966 61 S CA 0.166 58.375 58.200 0.015 0.000 0.911 61 S CB -0.164 63.048 63.200 0.020 0.000 0.780 61 S HN 0.548 nan 8.310 nan 0.000 0.514 62 G N 0.180 108.988 108.800 0.013 0.000 2.130 62 G HA2 -0.184 3.773 3.960 -0.004 0.000 0.216 62 G HA3 -0.184 3.773 3.960 -0.004 0.000 0.216 62 G C -0.052 174.853 174.900 0.009 0.000 0.999 62 G CA 0.033 45.088 45.100 -0.074 0.000 0.686 62 G HN 0.628 nan 8.290 nan 0.000 0.515 63 S N -0.567 115.229 115.700 0.160 0.000 2.503 63 S HA 0.934 5.401 4.470 -0.004 0.000 0.301 63 S C 0.679 175.461 174.600 0.303 0.000 1.087 63 S CA 0.444 58.774 58.200 0.217 0.000 1.042 63 S CB 2.140 65.402 63.200 0.103 0.000 1.043 63 S HN 1.782 nan 8.310 nan 0.000 0.489 64 G N 1.117 110.049 108.800 0.220 0.000 2.498 64 G HA2 0.485 4.442 3.960 -0.004 0.000 0.181 64 G HA3 0.485 4.442 3.960 -0.004 0.000 0.181 64 G C -2.035 172.764 174.900 -0.168 0.000 1.169 64 G CA -0.265 44.795 45.100 -0.066 0.000 0.992 64 G HN 0.738 nan 8.290 nan 0.000 0.490 65 I N -0.807 119.515 120.570 -0.414 0.000 2.918 65 I HA 0.723 4.890 4.170 -0.004 0.000 0.301 65 I C -1.138 174.720 176.117 -0.431 0.000 1.312 65 I CA -0.493 60.639 61.300 -0.280 0.000 1.007 65 I CB 1.942 39.853 38.000 -0.148 0.000 1.281 65 I HN 0.790 nan 8.210 nan 0.000 0.440 66 c N 4.843 123.281 118.600 -0.269 0.000 2.707 66 c HA 0.474 5.042 4.570 -0.004 0.000 0.313 66 c C 1.209 175.235 174.090 -0.107 0.000 1.209 66 c CA -0.743 55.435 56.329 -0.251 0.000 1.635 66 c CB 2.084 44.489 42.510 -0.174 0.000 2.206 66 c HN 0.852 nan 8.230 nan 0.000 0.485 67 K N 0.240 120.589 120.400 -0.085 0.000 2.305 67 K HA 0.027 4.344 4.320 -0.004 0.000 0.199 67 K C 0.702 177.295 176.600 -0.011 0.000 1.047 67 K CA 0.985 57.249 56.287 -0.039 0.000 0.976 67 K CB 0.119 32.600 32.500 -0.030 0.000 0.765 67 K HN 0.906 nan 8.250 nan 0.000 0.474 68 T N -3.817 110.743 114.554 0.010 0.000 2.893 68 T HA 0.496 4.843 4.350 -0.004 0.000 0.293 68 T C 0.656 175.420 174.700 0.106 0.000 1.027 68 T CA -0.208 61.919 62.100 0.045 0.000 0.988 68 T CB 1.972 70.868 68.868 0.047 0.000 1.043 68 T HN 0.238 nan 8.240 nan 0.000 0.461 69 G N 1.777 110.651 108.800 0.124 0.000 2.155 69 G HA2 -0.236 3.721 3.960 -0.004 0.000 0.257 69 G HA3 -0.236 3.721 3.960 -0.004 0.000 0.257 69 G C -0.151 174.954 174.900 0.342 0.000 0.983 69 G CA 0.251 45.509 45.100 0.263 0.000 0.676 69 G HN 1.195 nan 8.290 nan 0.000 0.528 70 D N 0.061 120.569 120.400 0.181 0.000 2.488 70 D HA 0.344 4.981 4.640 -0.004 0.000 0.238 70 D C 1.314 177.738 176.300 0.207 0.000 1.138 70 D CA 0.709 54.810 54.000 0.169 0.000 0.873 70 D CB 0.204 41.044 40.800 0.068 0.000 1.183 70 D HN 0.753 nan 8.370 nan 0.000 0.458 71 c N 2.988 121.737 118.600 0.248 0.000 2.503 71 c HA 0.800 5.368 4.570 -0.004 0.000 0.356 71 c C 1.186 175.366 174.090 0.150 0.000 1.168 71 c CA -0.266 56.206 56.329 0.239 0.000 1.655 71 c CB -0.650 42.078 42.510 0.364 0.000 1.660 71 c HN 0.805 nan 8.230 nan 0.000 0.484 72 G N 1.046 109.908 108.800 0.103 0.000 2.225 72 G HA2 0.228 4.185 3.960 -0.004 0.000 0.267 72 G HA3 0.228 4.185 3.960 -0.004 0.000 0.267 72 G C 1.173 176.121 174.900 0.079 0.000 1.024 72 G CA 0.711 45.854 45.100 0.072 0.000 0.784 72 G HN 2.646 nan 8.290 nan 0.000 0.507 73 G N -1.985 106.877 108.800 0.104 0.000 2.148 73 G HA2 -0.213 3.744 3.960 -0.004 0.000 0.254 73 G HA3 -0.213 3.744 3.960 -0.004 0.000 0.254 73 G C 0.335 175.367 174.900 0.221 0.000 0.981 73 G CA 0.643 45.819 45.100 0.128 0.000 0.670 73 G HN 1.368 nan 8.290 nan 0.000 0.528 74 L N -0.242 121.094 121.223 0.189 0.000 2.322 74 L HA 0.542 4.879 4.340 -0.004 0.000 0.279 74 L C 1.694 178.521 176.870 -0.072 0.000 1.036 74 L CA -1.107 53.783 54.840 0.082 0.000 0.807 74 L CB 1.339 43.415 42.059 0.029 0.000 1.226 74 L HN 0.090 nan 8.230 nan 0.000 0.433 75 L N 2.646 123.536 121.223 -0.555 0.000 2.027 75 L HA -0.020 4.317 4.340 -0.004 0.000 0.206 75 L C 1.095 177.743 176.870 -0.370 0.000 1.074 75 L CA 1.652 55.905 54.840 -0.978 0.000 0.745 75 L CB -0.215 41.185 42.059 -1.100 0.000 0.898 75 L HN 0.486 nan 8.230 nan 0.000 0.433 76 R N 0.030 120.396 120.500 -0.224 0.000 2.296 76 R HA 0.267 4.605 4.340 -0.004 0.000 0.327 76 R C -0.513 175.764 176.300 -0.038 0.000 1.137 76 R CA -0.537 55.499 56.100 -0.107 0.000 1.020 76 R CB -0.060 30.194 30.300 -0.078 0.000 1.110 76 R HN 0.219 nan 8.270 nan 0.000 0.499 77 c N 2.744 121.339 118.600 -0.008 0.000 2.637 77 c HA 0.086 4.654 4.570 -0.004 0.000 0.418 77 c C 1.558 175.686 174.090 0.064 0.000 1.319 77 c CA -0.264 56.105 56.329 0.066 0.000 1.949 77 c CB 0.200 42.791 42.510 0.136 0.000 2.639 77 c HN 0.822 nan 8.230 nan 0.000 0.594 78 K N 1.040 121.472 120.400 0.053 0.000 2.370 78 K HA 0.141 4.459 4.320 -0.004 0.000 0.194 78 K C 0.635 177.214 176.600 -0.035 0.000 1.070 78 K CA 0.418 56.711 56.287 0.009 0.000 0.998 78 K CB 0.383 32.878 32.500 -0.008 0.000 0.911 78 K HN 0.633 nan 8.250 nan 0.000 0.533 79 R N -0.110 120.393 120.500 0.005 0.000 2.919 79 R HA 0.367 4.705 4.340 -0.004 0.000 0.260 79 R C -0.673 175.661 176.300 0.056 0.000 1.067 79 R CA -0.937 55.104 56.100 -0.098 0.000 1.003 79 R CB 0.740 31.012 30.300 -0.047 0.000 1.192 79 R HN -0.196 nan 8.270 nan 0.000 0.488 80 F N 0.029 119.989 119.950 0.016 0.000 2.440 80 F HA 0.321 4.845 4.527 -0.005 0.000 0.323 80 F C 1.427 177.101 175.800 -0.209 0.000 1.192 80 F CA -0.228 57.638 58.000 -0.224 0.000 1.252 80 F CB 0.322 39.125 39.000 -0.327 0.000 1.214 80 F HN 0.520 nan 8.300 nan 0.000 0.578 81 G N 0.498 109.101 108.800 -0.328 0.000 2.451 81 G HA2 0.397 4.355 3.960 -0.004 0.000 0.303 81 G HA3 0.397 4.355 3.960 -0.004 0.000 0.303 81 G C -0.687 174.115 174.900 -0.164 0.000 1.166 81 G CA -0.930 44.098 45.100 -0.121 0.000 0.884 81 G HN 0.597 nan 8.290 nan 0.000 0.514 82 R N 1.407 121.886 120.500 -0.035 0.000 2.442 82 R HA 0.199 4.536 4.340 -0.004 0.000 0.291 82 R C -2.154 174.103 176.300 -0.072 0.000 1.069 82 R CA -1.060 55.013 56.100 -0.045 0.000 1.022 82 R CB 0.484 30.780 30.300 -0.005 0.000 0.976 82 R HN 0.222 nan 8.270 nan 0.000 0.443 83 P HA 0.054 nan 4.420 nan 0.000 0.269 83 P C -2.548 174.733 177.300 -0.031 0.000 1.217 83 P CA -1.008 62.047 63.100 -0.074 0.000 0.783 83 P CB 0.261 31.915 31.700 -0.077 0.000 0.898 84 P HA 0.190 nan 4.420 nan 0.000 0.290 84 P C -1.039 176.262 177.300 0.002 0.000 1.276 84 P CA -0.139 62.970 63.100 0.014 0.000 0.808 84 P CB 0.668 32.419 31.700 0.085 0.000 0.966 85 T N -1.438 113.094 114.554 -0.037 0.000 3.011 85 T HA 0.324 4.672 4.350 -0.004 0.000 0.303 85 T C -0.195 174.481 174.700 -0.039 0.000 0.997 85 T CA -0.610 61.461 62.100 -0.049 0.000 1.007 85 T CB 0.054 68.803 68.868 -0.198 0.000 1.017 85 T HN 0.180 nan 8.240 nan 0.000 0.443 86 T N 4.645 119.177 114.554 -0.037 0.000 2.888 86 T HA 0.406 4.753 4.350 -0.004 0.000 0.301 86 T C 0.064 174.809 174.700 0.076 0.000 1.001 86 T CA -0.321 61.779 62.100 0.001 0.000 1.147 86 T CB 0.021 68.811 68.868 -0.129 0.000 0.931 86 T HN 0.530 nan 8.240 nan 0.000 0.541 87 L N 2.377 123.642 121.223 0.070 0.000 2.341 87 L HA 0.647 4.984 4.340 -0.004 0.000 0.278 87 L C 0.234 177.169 176.870 0.108 0.000 1.005 87 L CA -1.210 53.667 54.840 0.062 0.000 0.818 87 L CB 1.583 43.591 42.059 -0.085 0.000 1.259 87 L HN 0.686 nan 8.230 nan 0.000 0.418 88 A N 3.532 126.410 122.820 0.096 0.000 2.276 88 A HA 0.603 4.920 4.320 -0.004 0.000 0.300 88 A C -0.413 177.241 177.584 0.117 0.000 1.235 88 A CA -0.370 51.681 52.037 0.023 0.000 0.867 88 A CB 0.300 19.027 19.000 -0.456 0.000 1.137 88 A HN 0.763 nan 8.150 nan 0.000 0.527 89 E N 1.235 121.608 120.200 0.288 0.000 2.238 89 E HA 0.678 5.026 4.350 -0.004 0.000 0.267 89 E C -1.382 175.429 176.600 0.352 0.000 0.887 89 E CA -0.434 56.030 56.400 0.107 0.000 0.769 89 E CB 2.163 31.854 29.700 -0.016 0.000 1.187 89 E HN 0.645 nan 8.360 nan 0.000 0.416 90 F N -1.628 118.427 119.950 0.176 0.000 2.641 90 F HA 0.655 5.180 4.527 -0.003 0.000 0.308 90 F C -0.945 174.945 175.800 0.150 0.000 1.105 90 F CA -0.927 57.189 58.000 0.194 0.000 0.964 90 F CB 1.572 40.733 39.000 0.269 0.000 1.294 90 F HN 0.127 nan 8.300 nan 0.000 0.442 91 S N 2.766 118.668 115.700 0.336 0.000 2.594 91 S HA 0.766 5.234 4.470 -0.004 0.000 0.296 91 S C -0.992 173.804 174.600 0.326 0.000 1.124 91 S CA -0.692 57.673 58.200 0.276 0.000 1.011 91 S CB 1.433 64.755 63.200 0.204 0.000 1.016 91 S HN 0.634 nan 8.310 nan 0.000 0.485 92 L N 2.660 124.055 121.223 0.287 0.000 2.334 92 L HA 0.577 4.915 4.340 -0.004 0.000 0.273 92 L C 0.219 177.179 176.870 0.150 0.000 1.013 92 L CA -0.992 53.990 54.840 0.236 0.000 0.816 92 L CB 0.687 42.907 42.059 0.268 0.000 1.278 92 L HN 0.685 nan 8.230 nan 0.000 0.431 93 N N 1.788 120.550 118.700 0.104 0.000 2.714 93 N HA -0.161 4.576 4.740 -0.004 0.000 0.253 93 N C -0.713 174.808 175.510 0.018 0.000 1.024 93 N CA 0.523 53.602 53.050 0.049 0.000 0.726 93 N CB -0.579 37.928 38.487 0.034 0.000 0.908 93 N HN 0.618 nan 8.380 nan 0.000 0.542 94 Q N 0.336 120.187 119.800 0.086 0.000 2.456 94 Q HA 0.163 4.501 4.340 -0.004 0.000 0.234 94 Q C 0.129 176.228 176.000 0.164 0.000 1.061 94 Q CA -0.424 55.428 55.803 0.082 0.000 0.896 94 Q CB -0.020 28.914 28.738 0.327 0.000 1.233 94 Q HN 0.356 nan 8.270 nan 0.000 0.506 95 Y N 0.864 121.230 120.300 0.109 0.000 3.305 95 Y HA -0.329 4.218 4.550 -0.004 0.000 0.212 95 Y C 1.302 177.242 175.900 0.068 0.000 1.248 95 Y CA 0.889 59.040 58.100 0.085 0.000 1.359 95 Y CB -1.873 36.642 38.460 0.092 0.000 1.407 95 Y HN 0.930 nan 8.280 nan 0.000 0.572 96 G N -1.482 107.383 108.800 0.109 0.000 2.175 96 G HA2 -0.252 3.705 3.960 -0.004 0.000 0.244 96 G HA3 -0.252 3.705 3.960 -0.004 0.000 0.244 96 G C 0.098 175.010 174.900 0.021 0.000 0.982 96 G CA 0.135 45.272 45.100 0.063 0.000 0.641 96 G HN 0.309 nan 8.290 nan 0.000 0.527 97 K N 0.365 120.769 120.400 0.006 0.000 2.385 97 K HA 0.571 4.888 4.320 -0.004 0.000 0.248 97 K C -1.489 174.986 176.600 -0.207 0.000 0.955 97 K CA -0.883 55.311 56.287 -0.155 0.000 0.816 97 K CB 1.898 34.217 32.500 -0.302 0.000 1.250 97 K HN 0.057 nan 8.250 nan 0.000 0.434 98 D N 0.774 121.021 120.400 -0.254 0.000 2.181 98 D HA 0.369 5.006 4.640 -0.004 0.000 0.248 98 D C -0.916 175.161 176.300 -0.372 0.000 1.020 98 D CA -0.046 53.876 54.000 -0.130 0.000 0.891 98 D CB 0.774 41.625 40.800 0.086 0.000 1.187 98 D HN 0.228 nan 8.370 nan 0.000 0.443 99 Y N 0.751 121.122 120.300 0.118 0.000 2.361 99 Y HA 0.460 5.008 4.550 -0.004 0.000 0.337 99 Y C 0.206 176.159 175.900 0.089 0.000 0.965 99 Y CA -1.036 57.120 58.100 0.093 0.000 1.091 99 Y CB 1.278 39.797 38.460 0.098 0.000 1.182 99 Y HN 0.215 nan 8.280 nan 0.000 0.450 100 I N 0.241 120.894 120.570 0.139 0.000 2.785 100 I HA 0.946 5.114 4.170 -0.004 0.000 0.302 100 I C -1.512 174.677 176.117 0.121 0.000 1.069 100 I CA -0.852 60.471 61.300 0.039 0.000 1.045 100 I CB 2.685 40.368 38.000 -0.527 0.000 1.236 100 I HN 0.640 nan 8.210 nan 0.000 0.429 101 D N 3.442 124.004 120.400 0.269 0.000 2.622 101 D HA 0.532 5.169 4.640 -0.004 0.000 0.255 101 D C -1.341 175.212 176.300 0.421 0.000 1.246 101 D CA -0.659 53.532 54.000 0.319 0.000 0.795 101 D CB 2.040 43.098 40.800 0.430 0.000 1.369 101 D HN 0.852 nan 8.370 nan 0.000 0.425 102 I N 0.170 120.958 120.570 0.363 0.000 2.493 102 I HA 0.692 4.859 4.170 -0.004 0.000 0.298 102 I C -1.203 175.102 176.117 0.313 0.000 0.998 102 I CA -0.154 61.339 61.300 0.323 0.000 1.137 102 I CB 1.680 39.854 38.000 0.289 0.000 1.310 102 I HN 0.456 nan 8.210 nan 0.000 0.445 103 S N 4.334 120.165 115.700 0.219 0.000 2.521 103 S HA 0.491 4.959 4.470 -0.004 0.000 0.295 103 S C -0.244 174.421 174.600 0.109 0.000 1.098 103 S CA -0.684 57.622 58.200 0.176 0.000 0.999 103 S CB 1.196 64.407 63.200 0.018 0.000 1.034 103 S HN 0.823 nan 8.310 nan 0.000 0.483 104 N N 3.518 122.268 118.700 0.083 0.000 2.238 104 N HA 0.302 5.040 4.740 -0.004 0.000 0.222 104 N C 1.017 176.393 175.510 -0.223 0.000 1.133 104 N CA 0.031 53.050 53.050 -0.052 0.000 0.854 104 N CB 0.195 38.645 38.487 -0.060 0.000 1.041 104 N HN 0.572 nan 8.380 nan 0.000 0.510 105 I N 0.644 121.146 120.570 -0.114 0.000 2.454 105 I HA -0.177 3.991 4.170 -0.004 0.000 0.254 105 I C 1.275 177.301 176.117 -0.152 0.000 1.156 105 I CA 1.118 62.346 61.300 -0.121 0.000 1.433 105 I CB 0.119 38.063 38.000 -0.094 0.000 1.082 105 I HN 0.055 nan 8.210 nan 0.000 0.432 106 K N 1.451 121.755 120.400 -0.160 0.000 2.576 106 K HA 0.346 4.664 4.320 -0.004 0.000 0.209 106 K C 0.472 177.004 176.600 -0.114 0.000 1.049 106 K CA 0.316 56.514 56.287 -0.148 0.000 1.140 106 K CB 0.384 32.769 32.500 -0.192 0.000 0.871 106 K HN 0.352 nan 8.250 nan 0.000 0.479 107 G N 1.546 110.257 108.800 -0.148 0.000 2.660 107 G HA2 -0.266 3.691 3.960 -0.004 0.000 0.215 107 G HA3 -0.266 3.691 3.960 -0.004 0.000 0.215 107 G C -1.169 173.835 174.900 0.172 0.000 1.345 107 G CA -0.691 44.398 45.100 -0.018 0.000 0.877 107 G HN 0.224 nan 8.290 nan 0.000 0.549 108 F N 1.598 121.655 119.950 0.178 0.000 2.581 108 F HA 0.652 5.177 4.527 -0.004 0.000 0.311 108 F C 0.650 176.556 175.800 0.177 0.000 1.113 108 F CA -0.106 58.023 58.000 0.216 0.000 0.935 108 F CB 1.799 41.011 39.000 0.353 0.000 1.232 108 F HN 0.726 nan 8.300 nan 0.000 0.445 109 N N 3.066 121.623 118.700 -0.239 0.000 2.559 109 N HA 0.146 4.884 4.740 -0.004 0.000 0.247 109 N C -0.724 174.608 175.510 -0.296 0.000 1.063 109 N CA 1.000 53.980 53.050 -0.116 0.000 0.876 109 N CB 0.627 39.098 38.487 -0.027 0.000 1.608 109 N HN 0.423 nan 8.380 nan 0.000 0.467 110 V N -1.095 118.482 119.914 -0.561 0.000 2.709 110 V HA 0.725 4.843 4.120 -0.004 0.000 0.308 110 V C -3.021 172.832 176.094 -0.401 0.000 1.062 110 V CA -2.160 59.982 62.300 -0.264 0.000 0.901 110 V CB 2.639 34.422 31.823 -0.066 0.000 1.003 110 V HN -0.027 nan 8.190 nan 0.000 0.425 111 P HA 0.448 nan 4.420 nan 0.000 0.272 111 P C -0.774 176.667 177.300 0.235 0.000 1.223 111 P CA -0.201 63.063 63.100 0.273 0.000 0.784 111 P CB 1.009 32.940 31.700 0.385 0.000 0.923 112 M N -0.354 119.393 119.600 0.245 0.000 2.471 112 M HA 0.474 4.952 4.480 -0.004 0.000 0.284 112 M C -1.527 174.879 176.300 0.178 0.000 1.203 112 M CA -0.768 54.655 55.300 0.205 0.000 0.915 112 M CB 2.472 35.204 32.600 0.220 0.000 1.734 112 M HN 0.049 nan 8.290 nan 0.000 0.485 113 N N 1.631 120.407 118.700 0.126 0.000 2.362 113 N HA 0.551 5.288 4.740 -0.004 0.000 0.298 113 N C -2.251 173.380 175.510 0.202 0.000 1.048 113 N CA -0.217 52.921 53.050 0.146 0.000 0.858 113 N CB 1.865 40.412 38.487 0.100 0.000 1.218 113 N HN 0.703 nan 8.380 nan 0.000 0.488 114 F N 2.515 122.498 119.950 0.054 0.000 2.500 114 F HA 0.479 5.003 4.527 -0.005 0.000 0.349 114 F C -1.133 174.710 175.800 0.073 0.000 1.127 114 F CA -0.928 57.108 58.000 0.060 0.000 0.998 114 F CB 0.589 39.642 39.000 0.088 0.000 1.237 114 F HN 0.213 nan 8.300 nan 0.000 0.439 115 S N 6.899 122.763 115.700 0.273 0.000 2.570 115 S HA 0.637 5.104 4.470 -0.004 0.000 0.286 115 S C -2.841 171.821 174.600 0.104 0.000 1.099 115 S CA -1.289 56.965 58.200 0.090 0.000 0.913 115 S CB 2.893 66.128 63.200 0.058 0.000 1.085 115 S HN 0.398 nan 8.310 nan 0.000 0.480 116 P HA 0.189 nan 4.420 nan 0.000 0.275 116 P C 0.318 177.501 177.300 -0.195 0.000 1.228 116 P CA -0.215 62.755 63.100 -0.217 0.000 0.786 116 P CB 0.502 32.049 31.700 -0.255 0.000 0.927 117 T N -2.797 111.584 114.554 -0.288 0.000 3.054 117 T HA 0.123 4.470 4.350 -0.004 0.000 0.255 117 T C 0.780 175.360 174.700 -0.200 0.000 1.035 117 T CA 0.114 62.096 62.100 -0.196 0.000 0.941 117 T CB -0.598 68.164 68.868 -0.176 0.000 1.026 117 T HN 0.543 nan 8.240 nan 0.000 0.533 118 T N -0.657 113.741 114.554 -0.259 0.000 2.938 118 T HA 0.628 4.976 4.350 -0.004 0.000 0.285 118 T C -0.175 174.417 174.700 -0.179 0.000 1.028 118 T CA -1.137 60.835 62.100 -0.213 0.000 1.005 118 T CB 1.854 70.572 68.868 -0.249 0.000 1.157 118 T HN 0.103 nan 8.240 nan 0.000 0.550 119 R N -0.605 119.812 120.500 -0.138 0.000 2.641 119 R HA 0.472 4.809 4.340 -0.004 0.000 0.269 119 R C 1.245 177.481 176.300 -0.108 0.000 1.074 119 R CA 1.137 57.173 56.100 -0.107 0.000 1.133 119 R CB 0.444 30.694 30.300 -0.082 0.000 1.029 119 R HN 1.161 nan 8.270 nan 0.000 0.488 120 G N 0.434 109.183 108.800 -0.085 0.000 2.205 120 G HA2 -0.209 3.748 3.960 -0.004 0.000 0.180 120 G HA3 -0.209 3.748 3.960 -0.004 0.000 0.180 120 G C -0.304 174.557 174.900 -0.066 0.000 1.004 120 G CA -0.299 44.758 45.100 -0.072 0.000 0.670 120 G HN 0.839 nan 8.290 nan 0.000 0.496 121 c N -1.205 117.355 118.600 -0.068 0.000 3.249 121 c HA 0.902 5.469 4.570 -0.004 0.000 0.350 121 c C -0.050 174.010 174.090 -0.050 0.000 1.431 121 c CA -0.669 55.628 56.329 -0.053 0.000 1.209 121 c CB 1.181 43.660 42.510 -0.053 0.000 1.546 121 c HN 1.102 nan 8.230 nan 0.000 0.450 122 R N 1.317 121.794 120.500 -0.038 0.000 2.782 122 R HA 0.803 5.141 4.340 -0.004 0.000 0.258 122 R C 0.132 176.410 176.300 -0.037 0.000 1.055 122 R CA 0.178 56.259 56.100 -0.031 0.000 1.065 122 R CB 1.080 31.369 30.300 -0.019 0.000 1.172 122 R HN 1.253 nan 8.270 nan 0.000 0.510 123 G N -0.035 108.751 108.800 -0.023 0.000 2.535 123 G HA2 0.511 4.468 3.960 -0.004 0.000 0.303 123 G HA3 0.511 4.468 3.960 -0.004 0.000 0.303 123 G C -0.548 174.356 174.900 0.007 0.000 1.237 123 G CA -0.533 44.556 45.100 -0.019 0.000 0.986 123 G HN 0.612 nan 8.290 nan 0.000 0.494 124 V N -2.675 117.263 119.914 0.040 0.000 3.078 124 V HA 0.919 5.036 4.120 -0.004 0.000 0.311 124 V C -0.527 175.648 176.094 0.135 0.000 1.138 124 V CA -1.292 61.056 62.300 0.080 0.000 1.007 124 V CB 1.930 33.807 31.823 0.089 0.000 1.045 124 V HN 1.011 nan 8.190 nan 0.000 0.432 125 R N 1.092 121.669 120.500 0.129 0.000 2.668 125 R HA 0.749 5.086 4.340 -0.004 0.000 0.272 125 R C -2.014 174.382 176.300 0.160 0.000 1.019 125 R CA -0.357 55.833 56.100 0.149 0.000 0.894 125 R CB 2.077 32.447 30.300 0.117 0.000 1.228 125 R HN 1.077 nan 8.270 nan 0.000 0.460 126 c N 3.667 122.393 118.600 0.210 0.000 2.534 126 c HA 0.759 5.326 4.570 -0.004 0.000 0.309 126 c C 0.107 174.380 174.090 0.306 0.000 1.072 126 c CA 0.048 56.525 56.329 0.246 0.000 1.441 126 c CB 0.239 42.943 42.510 0.323 0.000 1.906 126 c HN 0.844 nan 8.230 nan 0.000 0.429 127 A N 3.821 126.766 122.820 0.209 0.000 2.609 127 A HA 0.726 5.043 4.320 -0.004 0.000 0.286 127 A C 0.842 178.519 177.584 0.154 0.000 1.138 127 A CA 0.536 52.704 52.037 0.217 0.000 0.960 127 A CB -0.163 18.933 19.000 0.159 0.000 1.208 127 A HN 1.287 nan 8.150 nan 0.000 0.541 128 A N -0.132 122.731 122.820 0.072 0.000 2.313 128 A HA 0.458 4.775 4.320 -0.004 0.000 0.261 128 A C 0.039 177.592 177.584 -0.053 0.000 1.090 128 A CA -0.085 51.942 52.037 -0.016 0.000 0.807 128 A CB 0.139 19.078 19.000 -0.102 0.000 1.055 128 A HN 0.170 nan 8.150 nan 0.000 0.492 129 D N 1.195 121.572 120.400 -0.039 0.000 2.619 129 D HA 0.220 4.858 4.640 -0.004 0.000 0.224 129 D C 0.891 177.137 176.300 -0.089 0.000 1.133 129 D CA 0.060 54.053 54.000 -0.011 0.000 1.017 129 D CB -0.591 40.232 40.800 0.038 0.000 1.077 129 D HN 0.416 nan 8.370 nan 0.000 0.503 130 I N 0.753 121.124 120.570 -0.330 0.000 2.315 130 I HA -0.225 3.943 4.170 -0.004 0.000 0.248 130 I C 2.100 178.196 176.117 -0.035 0.000 1.117 130 I CA 0.436 61.519 61.300 -0.362 0.000 1.404 130 I CB 0.210 37.623 38.000 -0.978 0.000 1.071 130 I HN 0.193 nan 8.210 nan 0.000 0.419 131 V N 0.874 120.828 119.914 0.068 0.000 2.358 131 V HA -0.189 3.928 4.120 -0.004 0.000 0.246 131 V C 2.582 178.727 176.094 0.085 0.000 1.047 131 V CA 2.116 64.507 62.300 0.153 0.000 1.035 131 V CB -1.353 30.606 31.823 0.227 0.000 0.658 131 V HN 0.554 nan 8.190 nan 0.000 0.452 132 G N -1.005 107.840 108.800 0.074 0.000 2.432 132 G HA2 -0.192 3.766 3.960 -0.004 0.000 0.219 132 G HA3 -0.192 3.766 3.960 -0.004 0.000 0.219 132 G C 1.418 176.340 174.900 0.038 0.000 1.135 132 G CA 0.426 45.556 45.100 0.051 0.000 0.767 132 G HN 0.489 nan 8.290 nan 0.000 0.550 133 Q N -0.651 119.188 119.800 0.065 0.000 2.319 133 Q HA 0.106 4.444 4.340 -0.004 0.000 0.202 133 Q C 0.952 176.927 176.000 -0.041 0.000 0.896 133 Q CA -0.360 55.492 55.803 0.082 0.000 0.942 133 Q CB -0.205 28.649 28.738 0.193 0.000 1.083 133 Q HN 0.379 nan 8.270 nan 0.000 0.510 134 c N 3.856 122.400 118.600 -0.093 0.000 2.538 134 c HA 0.073 4.641 4.570 -0.004 0.000 0.408 134 c C -1.870 171.954 174.090 -0.444 0.000 1.421 134 c CA -1.115 54.985 56.329 -0.382 0.000 1.642 134 c CB -0.180 42.255 42.510 -0.125 0.000 2.553 134 c HN 0.189 nan 8.230 nan 0.000 0.604 135 P HA 0.118 nan 4.420 nan 0.000 0.266 135 P C 0.337 177.538 177.300 -0.164 0.000 1.195 135 P CA 0.626 63.527 63.100 -0.333 0.000 0.768 135 P CB 0.478 32.026 31.700 -0.253 0.000 0.838 136 A N 4.281 127.052 122.820 -0.083 0.000 1.917 136 A HA -0.260 4.058 4.320 -0.004 0.000 0.219 136 A C 1.773 179.334 177.584 -0.039 0.000 1.182 136 A CA 1.697 53.706 52.037 -0.048 0.000 0.633 136 A CB -0.941 18.048 19.000 -0.019 0.000 0.819 136 A HN 0.549 nan 8.150 nan 0.000 0.448 137 K N -0.737 119.664 120.400 0.001 0.000 2.365 137 K HA 0.119 4.436 4.320 -0.004 0.000 0.199 137 K C 1.208 177.725 176.600 -0.138 0.000 1.045 137 K CA 0.698 56.981 56.287 -0.006 0.000 0.962 137 K CB -0.148 32.460 32.500 0.181 0.000 0.759 137 K HN 0.505 nan 8.250 nan 0.000 0.469 138 L N 0.433 121.566 121.223 -0.151 0.000 2.616 138 L HA 0.088 4.426 4.340 -0.004 0.000 0.229 138 L C 0.166 176.981 176.870 -0.093 0.000 1.110 138 L CA -0.037 54.701 54.840 -0.170 0.000 0.884 138 L CB 0.101 42.069 42.059 -0.152 0.000 1.115 138 L HN -0.046 nan 8.230 nan 0.000 0.481 139 K N 1.755 122.107 120.400 -0.081 0.000 2.412 139 K HA 0.328 4.645 4.320 -0.004 0.000 0.281 139 K C 0.138 176.714 176.600 -0.039 0.000 1.027 139 K CA -0.234 56.027 56.287 -0.043 0.000 0.989 139 K CB 1.012 33.487 32.500 -0.041 0.000 0.935 139 K HN 0.037 nan 8.250 nan 0.000 0.475 140 A N 5.065 127.878 122.820 -0.011 0.000 2.274 140 A HA 0.327 4.644 4.320 -0.004 0.000 0.309 140 A C -1.868 175.708 177.584 -0.014 0.000 1.226 140 A CA -1.591 50.435 52.037 -0.017 0.000 0.853 140 A CB 0.645 19.645 19.000 0.001 0.000 1.146 140 A HN 0.508 nan 8.150 nan 0.000 0.518 141 P HA -0.088 nan 4.420 nan 0.000 0.217 141 P C 1.532 178.823 177.300 -0.016 0.000 1.150 141 P CA 1.739 64.826 63.100 -0.020 0.000 0.832 141 P CB 0.276 31.960 31.700 -0.026 0.000 0.787 142 G N -1.560 107.231 108.800 -0.016 0.000 2.776 142 G HA2 0.344 4.301 3.960 -0.004 0.000 0.209 142 G HA3 0.344 4.301 3.960 -0.004 0.000 0.209 142 G C 0.547 175.442 174.900 -0.010 0.000 1.145 142 G CA 0.482 45.573 45.100 -0.014 0.000 0.791 142 G HN 0.603 nan 8.290 nan 0.000 0.530 143 G N -2.359 106.441 108.800 -0.000 0.000 2.465 143 G HA2 0.556 4.514 3.960 -0.004 0.000 0.681 143 G HA3 0.556 4.514 3.960 -0.004 0.000 0.681 143 G C 0.095 175.020 174.900 0.042 0.000 1.340 143 G CA -0.005 45.102 45.100 0.011 0.000 0.884 143 G HN 2.046 nan 8.290 nan 0.000 0.650 144 G N -1.603 107.247 108.800 0.083 0.000 2.592 144 G HA2 0.363 4.320 3.960 -0.004 0.000 0.684 144 G HA3 0.363 4.320 3.960 -0.004 0.000 0.684 144 G C -0.025 174.973 174.900 0.164 0.000 1.291 144 G CA 0.474 45.665 45.100 0.151 0.000 0.891 144 G HN 2.470 nan 8.290 nan 0.000 0.544 145 c N 1.750 120.503 118.600 0.255 0.000 2.407 145 c HA 0.635 5.202 4.570 -0.004 0.000 0.328 145 c C 0.255 174.535 174.090 0.317 0.000 1.137 145 c CA -1.300 55.184 56.329 0.259 0.000 1.390 145 c CB -0.662 42.039 42.510 0.318 0.000 1.989 145 c HN 0.718 nan 8.230 nan 0.000 0.432 146 N N 3.588 122.388 118.700 0.165 0.000 2.453 146 N HA 0.140 4.878 4.740 -0.004 0.000 0.253 146 N C -0.078 175.534 175.510 0.170 0.000 1.252 146 N CA 0.373 53.484 53.050 0.100 0.000 0.917 146 N CB 0.899 39.367 38.487 -0.032 0.000 1.117 146 N HN 0.797 nan 8.380 nan 0.000 0.442 147 D N -0.576 119.840 120.400 0.028 0.000 2.344 147 D HA 0.103 4.741 4.640 -0.004 0.000 0.244 147 D C 0.512 176.764 176.300 -0.079 0.000 1.134 147 D CA -0.493 53.484 54.000 -0.038 0.000 0.930 147 D CB 0.917 41.630 40.800 -0.145 0.000 1.175 147 D HN 0.408 nan 8.370 nan 0.000 0.437 148 A N 1.287 124.035 122.820 -0.120 0.000 2.015 148 A HA -0.121 4.196 4.320 -0.004 0.000 0.219 148 A C 2.371 179.900 177.584 -0.090 0.000 1.163 148 A CA 1.172 53.023 52.037 -0.311 0.000 0.646 148 A CB -0.988 17.536 19.000 -0.794 0.000 0.806 148 A HN 0.781 nan 8.150 nan 0.000 0.448 149 c N -0.933 117.692 118.600 0.041 0.000 2.432 149 c HA -0.102 4.465 4.570 -0.004 0.000 0.277 149 c C 2.865 176.992 174.090 0.061 0.000 1.249 149 c CA 2.080 58.497 56.329 0.146 0.000 1.725 149 c CB -1.455 41.130 42.510 0.125 0.000 2.028 149 c HN 0.579 nan 8.230 nan 0.000 0.477 150 T N 0.606 115.149 114.554 -0.018 0.000 2.720 150 T HA -0.158 4.190 4.350 -0.004 0.000 0.268 150 T C 1.765 176.401 174.700 -0.107 0.000 1.037 150 T CA 2.098 64.164 62.100 -0.056 0.000 1.144 150 T CB -0.315 68.510 68.868 -0.073 0.000 0.864 150 T HN 0.480 nan 8.240 nan 0.000 0.444 151 V N -0.030 119.760 119.914 -0.205 0.000 2.323 151 V HA -0.009 4.108 4.120 -0.004 0.000 0.244 151 V C 1.888 177.713 176.094 -0.448 0.000 1.041 151 V CA 1.585 63.617 62.300 -0.448 0.000 1.025 151 V CB -0.500 30.852 31.823 -0.785 0.000 0.656 151 V HN 0.413 nan 8.190 nan 0.000 0.451 152 F N -1.125 118.827 119.950 0.003 0.000 2.678 152 F HA 0.286 4.810 4.527 -0.004 0.000 0.291 152 F C 1.267 177.146 175.800 0.130 0.000 1.123 152 F CA -0.291 57.772 58.000 0.105 0.000 1.395 152 F CB -0.271 38.880 39.000 0.253 0.000 1.121 152 F HN 0.070 nan 8.300 nan 0.000 0.592 153 Q N 1.427 121.389 119.800 0.270 0.000 2.452 153 Q HA -0.179 4.159 4.340 -0.004 0.000 0.318 153 Q C -0.031 176.073 176.000 0.173 0.000 1.386 153 Q CA 0.722 56.630 55.803 0.175 0.000 0.872 153 Q CB -1.987 26.810 28.738 0.100 0.000 1.151 153 Q HN 0.475 nan 8.270 nan 0.000 0.417 154 T N -4.425 110.259 114.554 0.216 0.000 2.945 154 T HA 0.518 4.866 4.350 -0.004 0.000 0.286 154 T C 1.357 176.086 174.700 0.048 0.000 1.025 154 T CA -0.269 61.883 62.100 0.086 0.000 1.039 154 T CB 1.785 70.628 68.868 -0.042 0.000 1.068 154 T HN 0.228 nan 8.240 nan 0.000 0.497 155 S N 0.393 116.094 115.700 0.002 0.000 2.383 155 S HA -0.180 4.288 4.470 -0.004 0.000 0.229 155 S C 1.757 176.352 174.600 -0.008 0.000 1.030 155 S CA 1.306 59.509 58.200 0.005 0.000 1.002 155 S CB -0.709 62.487 63.200 -0.007 0.000 0.829 155 S HN 0.822 nan 8.310 nan 0.000 0.467 156 E N 0.784 120.927 120.200 -0.095 0.000 2.047 156 E HA -0.068 4.279 4.350 -0.004 0.000 0.191 156 E C 1.665 178.249 176.600 -0.027 0.000 0.987 156 E CA 1.325 57.648 56.400 -0.129 0.000 0.799 156 E CB -0.484 29.044 29.700 -0.287 0.000 0.752 156 E HN 0.682 nan 8.360 nan 0.000 0.449 157 Y N -0.778 119.574 120.300 0.087 0.000 2.263 157 Y HA -0.063 4.484 4.550 -0.004 0.000 0.292 157 Y C 2.399 178.368 175.900 0.116 0.000 1.130 157 Y CA 0.652 58.824 58.100 0.120 0.000 1.179 157 Y CB -0.531 38.025 38.460 0.159 0.000 0.998 157 Y HN 0.196 nan 8.280 nan 0.000 0.532 158 c N -2.329 116.409 118.600 0.229 0.000 2.696 158 c HA 0.177 4.745 4.570 -0.004 0.000 0.264 158 c C 1.224 175.382 174.090 0.113 0.000 1.288 158 c CA -0.479 55.939 56.329 0.149 0.000 1.717 158 c CB -1.512 41.065 42.510 0.112 0.000 1.893 158 c HN 0.683 nan 8.230 nan 0.000 0.577 159 c N 1.742 120.413 118.600 0.118 0.000 4.365 159 c HA -0.175 4.392 4.570 -0.004 0.000 0.299 159 c C 1.729 175.856 174.090 0.061 0.000 1.409 159 c CA 1.029 57.419 56.329 0.101 0.000 2.007 159 c CB -3.278 39.311 42.510 0.132 0.000 1.264 159 c HN 0.752 nan 8.230 nan 0.000 0.777 160 T N 0.229 114.813 114.554 0.049 0.000 2.833 160 T HA -0.153 4.194 4.350 -0.004 0.000 0.269 160 T C 1.657 176.372 174.700 0.025 0.000 1.054 160 T CA 2.202 64.321 62.100 0.033 0.000 1.135 160 T CB -0.153 68.733 68.868 0.030 0.000 0.869 160 T HN 0.943 nan 8.240 nan 0.000 0.466 161 T N -1.390 113.179 114.554 0.025 0.000 3.107 161 T HA 0.421 4.768 4.350 -0.004 0.000 0.249 161 T C 1.773 176.486 174.700 0.022 0.000 1.096 161 T CA 0.639 62.750 62.100 0.019 0.000 1.012 161 T CB -0.073 68.803 68.868 0.015 0.000 0.977 161 T HN 0.490 nan 8.240 nan 0.000 0.527 162 G N 1.619 110.436 108.800 0.029 0.000 2.159 162 G HA2 -0.202 3.755 3.960 -0.004 0.000 0.256 162 G HA3 -0.202 3.755 3.960 -0.004 0.000 0.256 162 G C -0.158 174.766 174.900 0.041 0.000 0.977 162 G CA 0.097 45.215 45.100 0.031 0.000 0.652 162 G HN 0.645 nan 8.290 nan 0.000 0.531 163 K N 0.310 120.738 120.400 0.047 0.000 2.545 163 K HA 0.698 5.016 4.320 -0.004 0.000 0.252 163 K C 0.033 176.672 176.600 0.064 0.000 0.948 163 K CA 0.097 56.416 56.287 0.052 0.000 0.827 163 K CB 1.448 33.968 32.500 0.033 0.000 1.128 163 K HN 0.987 nan 8.250 nan 0.000 0.429 164 c N -1.238 117.423 118.600 0.101 0.000 3.312 164 c HA 0.895 5.462 4.570 -0.004 0.000 0.332 164 c C 0.234 174.410 174.090 0.144 0.000 1.340 164 c CA -0.871 55.521 56.329 0.106 0.000 1.265 164 c CB 1.361 43.961 42.510 0.150 0.000 1.563 164 c HN 0.829 nan 8.230 nan 0.000 0.471 165 G N 0.215 109.037 108.800 0.037 0.000 2.735 165 G HA2 0.896 4.854 3.960 -0.004 0.000 0.301 165 G HA3 0.896 4.854 3.960 -0.004 0.000 0.301 165 G C -3.045 171.606 174.900 -0.414 0.000 1.279 165 G CA -1.426 43.647 45.100 -0.045 0.000 1.019 165 G HN 0.775 nan 8.290 nan 0.000 0.497 166 P HA 0.275 nan 4.420 nan 0.000 0.272 166 P C -0.028 177.105 177.300 -0.278 0.000 1.240 166 P CA 0.058 62.737 63.100 -0.701 0.000 0.791 166 P CB 1.088 32.587 31.700 -0.335 0.000 0.978 167 T N -3.151 111.315 114.554 -0.147 0.000 2.864 167 T HA 0.307 4.655 4.350 -0.004 0.000 0.289 167 T C 0.978 175.679 174.700 0.001 0.000 1.082 167 T CA -0.640 61.462 62.100 0.002 0.000 1.009 167 T CB 1.189 70.194 68.868 0.228 0.000 1.234 167 T HN 0.160 nan 8.240 nan 0.000 0.526 168 E N 0.047 120.199 120.200 -0.081 0.000 2.118 168 E HA -0.093 4.254 4.350 -0.004 0.000 0.195 168 E C 1.593 178.148 176.600 -0.075 0.000 0.992 168 E CA 1.610 57.917 56.400 -0.155 0.000 0.804 168 E CB -0.441 29.066 29.700 -0.323 0.000 0.741 168 E HN 0.744 nan 8.360 nan 0.000 0.458 169 Y N 0.969 121.336 120.300 0.112 0.000 2.220 169 Y HA -0.152 4.395 4.550 -0.004 0.000 0.291 169 Y C 2.793 178.893 175.900 0.335 0.000 1.129 169 Y CA 1.254 59.455 58.100 0.169 0.000 1.161 169 Y CB -0.910 37.587 38.460 0.062 0.000 0.997 169 Y HN 0.074 nan 8.280 nan 0.000 0.522 170 S N 0.370 116.314 115.700 0.407 0.000 2.382 170 S HA -0.186 4.281 4.470 -0.004 0.000 0.228 170 S C 1.978 176.773 174.600 0.325 0.000 1.027 170 S CA 1.049 59.479 58.200 0.383 0.000 0.991 170 S CB -0.445 62.883 63.200 0.214 0.000 0.823 170 S HN 0.414 nan 8.310 nan 0.000 0.469 171 R N -0.286 120.336 120.500 0.204 0.000 2.148 171 R HA 0.071 4.409 4.340 -0.004 0.000 0.227 171 R C 2.071 178.453 176.300 0.136 0.000 1.103 171 R CA 1.240 57.422 56.100 0.137 0.000 0.983 171 R CB -0.505 29.838 30.300 0.073 0.000 0.874 171 R HN 0.586 nan 8.270 nan 0.000 0.451 172 F N 0.835 120.818 119.950 0.054 0.000 2.075 172 F HA -0.199 4.325 4.527 -0.004 0.000 0.297 172 F C 1.577 177.330 175.800 -0.079 0.000 1.113 172 F CA 1.435 59.402 58.000 -0.056 0.000 1.218 172 F CB -0.430 38.487 39.000 -0.138 0.000 0.984 172 F HN -0.172 nan 8.300 nan 0.000 0.472 173 F N 0.744 120.559 119.950 -0.225 0.000 2.171 173 F HA -0.137 4.387 4.527 -0.004 0.000 0.300 173 F C 2.417 178.099 175.800 -0.198 0.000 1.090 173 F CA 1.783 59.607 58.000 -0.294 0.000 1.293 173 F CB -0.835 38.175 39.000 0.017 0.000 1.013 173 F HN -0.057 nan 8.300 nan 0.000 0.486 174 K N 0.677 121.138 120.400 0.102 0.000 2.097 174 K HA -0.129 4.189 4.320 -0.004 0.000 0.205 174 K C 2.178 178.767 176.600 -0.019 0.000 1.050 174 K CA 1.066 57.392 56.287 0.065 0.000 0.938 174 K CB -0.227 32.339 32.500 0.111 0.000 0.718 174 K HN 0.066 nan 8.250 nan 0.000 0.442 175 R N -0.407 120.050 120.500 -0.072 0.000 2.081 175 R HA -0.083 4.254 4.340 -0.004 0.000 0.235 175 R C 1.599 177.821 176.300 -0.129 0.000 1.131 175 R CA 1.375 57.423 56.100 -0.085 0.000 0.960 175 R CB -0.143 30.108 30.300 -0.080 0.000 0.856 175 R HN 0.115 nan 8.270 nan 0.000 0.436 176 L N -0.630 120.447 121.223 -0.243 0.000 2.209 176 L HA 0.031 4.369 4.340 -0.004 0.000 0.207 176 L C 0.333 177.125 176.870 -0.129 0.000 1.094 176 L CA 0.934 55.633 54.840 -0.234 0.000 0.790 176 L CB 0.379 42.180 42.059 -0.430 0.000 0.932 176 L HN 0.191 nan 8.230 nan 0.000 0.447 177 c N 0.388 118.940 118.600 -0.080 0.000 3.164 177 c HA 0.313 4.881 4.570 -0.004 0.000 0.250 177 c C -1.275 172.829 174.090 0.024 0.000 1.151 177 c CA -0.860 55.471 56.329 0.004 0.000 1.449 177 c CB 0.721 43.271 42.510 0.066 0.000 1.825 177 c HN 0.193 nan 8.230 nan 0.000 0.478 178 P HA -0.062 nan 4.420 nan 0.000 0.222 178 P C 0.702 177.999 177.300 -0.006 0.000 1.147 178 P CA 1.505 64.607 63.100 0.003 0.000 0.790 178 P CB 0.273 31.971 31.700 -0.003 0.000 0.780 179 D N -0.917 119.490 120.400 0.012 0.000 2.328 179 D HA 0.216 4.854 4.640 -0.004 0.000 0.221 179 D C 0.604 176.915 176.300 0.019 0.000 1.072 179 D CA 0.207 54.209 54.000 0.004 0.000 0.850 179 D CB 0.085 40.903 40.800 0.031 0.000 0.922 179 D HN 0.098 nan 8.370 nan 0.000 0.516 180 A N -0.059 122.788 122.820 0.045 0.000 2.355 180 A HA 0.546 4.863 4.320 -0.004 0.000 0.324 180 A C -0.530 177.095 177.584 0.068 0.000 1.117 180 A CA -0.620 51.483 52.037 0.109 0.000 0.785 180 A CB 0.803 19.914 19.000 0.186 0.000 1.254 180 A HN -0.056 nan 8.150 nan 0.000 0.453 181 F N 1.529 121.505 119.950 0.044 0.000 2.578 181 F HA 0.141 4.665 4.527 -0.005 0.000 0.376 181 F C 1.817 177.631 175.800 0.025 0.000 1.085 181 F CA 1.469 59.474 58.000 0.007 0.000 1.260 181 F CB 1.048 40.029 39.000 -0.032 0.000 1.095 181 F HN 0.650 nan 8.300 nan 0.000 0.573 182 S N 2.561 118.397 115.700 0.227 0.000 2.505 182 S HA 0.198 4.665 4.470 -0.004 0.000 0.216 182 S C -0.442 174.354 174.600 0.327 0.000 1.018 182 S CA 0.031 58.377 58.200 0.243 0.000 0.911 182 S CB -0.124 63.262 63.200 0.310 0.000 0.818 182 S HN 0.644 nan 8.310 nan 0.000 0.497 183 Y N -2.817 117.568 120.300 0.142 0.000 2.750 183 Y HA 0.672 5.219 4.550 -0.004 0.000 0.335 183 Y C 0.491 176.476 175.900 0.142 0.000 1.252 183 Y CA -1.478 56.695 58.100 0.122 0.000 1.064 183 Y CB 0.609 39.153 38.460 0.141 0.000 1.321 183 Y HN -0.264 nan 8.280 nan 0.000 0.451 184 V N 1.180 121.116 119.914 0.036 0.000 2.407 184 V HA -0.211 3.906 4.120 -0.004 0.000 0.248 184 V C 1.491 177.465 176.094 -0.201 0.000 1.055 184 V CA 2.245 64.502 62.300 -0.071 0.000 1.049 184 V CB -0.519 31.312 31.823 0.014 0.000 0.662 184 V HN 0.764 nan 8.190 nan 0.000 0.455 185 L N -0.163 120.796 121.223 -0.439 0.000 2.791 185 L HA 0.262 4.600 4.340 -0.004 0.000 0.239 185 L C 0.416 176.904 176.870 -0.636 0.000 1.203 185 L CA -0.324 54.304 54.840 -0.354 0.000 1.002 185 L CB -0.020 42.024 42.059 -0.025 0.000 1.295 185 L HN 0.240 nan 8.230 nan 0.000 0.504 186 D N 1.602 121.428 120.400 -0.958 0.000 2.419 186 D HA -0.063 4.574 4.640 -0.004 0.000 0.236 186 D C 0.338 176.518 176.300 -0.202 0.000 1.165 186 D CA 0.184 53.853 54.000 -0.551 0.000 0.882 186 D CB 0.871 41.484 40.800 -0.311 0.000 1.201 186 D HN -0.156 nan 8.370 nan 0.000 0.443 187 K N 3.172 123.499 120.400 -0.122 0.000 2.453 187 K HA 0.113 4.430 4.320 -0.004 0.000 0.280 187 K C -2.305 174.157 176.600 -0.230 0.000 1.045 187 K CA -0.754 55.471 56.287 -0.103 0.000 1.059 187 K CB 0.294 32.760 32.500 -0.057 0.000 0.901 187 K HN 0.184 nan 8.250 nan 0.000 0.475 188 P HA 0.012 nan 4.420 nan 0.000 0.268 188 P C -0.453 176.631 177.300 -0.361 0.000 1.205 188 P CA -0.110 62.810 63.100 -0.300 0.000 0.771 188 P CB 0.848 32.572 31.700 0.039 0.000 0.858 189 T N -2.221 111.956 114.554 -0.629 0.000 3.215 189 T HA 0.134 4.482 4.350 -0.004 0.000 0.271 189 T C 0.396 175.058 174.700 -0.063 0.000 1.012 189 T CA -0.327 61.586 62.100 -0.311 0.000 0.899 189 T CB -0.870 67.794 68.868 -0.339 0.000 1.089 189 T HN 0.172 nan 8.240 nan 0.000 0.552 190 T N 2.588 117.183 114.554 0.069 0.000 2.919 190 T HA 0.406 4.753 4.350 -0.004 0.000 0.302 190 T C 0.123 174.903 174.700 0.133 0.000 1.031 190 T CA -0.270 61.949 62.100 0.197 0.000 1.127 190 T CB 1.136 70.165 68.868 0.269 0.000 0.952 190 T HN 0.162 nan 8.240 nan 0.000 0.540 191 V N 3.636 123.618 119.914 0.114 0.000 2.427 191 V HA 0.332 4.449 4.120 -0.004 0.000 0.286 191 V C 0.540 176.674 176.094 0.067 0.000 1.034 191 V CA -0.748 61.588 62.300 0.060 0.000 0.893 191 V CB 1.787 33.607 31.823 -0.005 0.000 0.982 191 V HN 0.950 nan 8.190 nan 0.000 0.452 192 T N 4.228 118.801 114.554 0.032 0.000 2.744 192 T HA 0.394 4.742 4.350 -0.004 0.000 0.291 192 T C -0.193 174.441 174.700 -0.110 0.000 0.957 192 T CA -0.148 61.896 62.100 -0.094 0.000 1.002 192 T CB 0.453 69.299 68.868 -0.036 0.000 0.919 192 T HN 0.744 nan 8.240 nan 0.000 0.468 193 c N 5.016 123.528 118.600 -0.147 0.000 2.486 193 c HA 0.611 5.179 4.570 -0.004 0.000 0.348 193 c C -2.194 171.828 174.090 -0.115 0.000 1.203 193 c CA -1.893 54.382 56.329 -0.091 0.000 1.911 193 c CB 1.323 43.827 42.510 -0.011 0.000 2.340 193 c HN 0.590 nan 8.230 nan 0.000 0.511 194 P HA 0.159 nan 4.420 nan 0.000 0.266 194 P C 0.035 177.292 177.300 -0.071 0.000 1.195 194 P CA 0.582 63.633 63.100 -0.082 0.000 0.768 194 P CB 0.231 31.883 31.700 -0.081 0.000 0.838 195 G N 1.325 110.093 108.800 -0.053 0.000 2.414 195 G HA2 0.203 4.161 3.960 -0.004 0.000 0.236 195 G HA3 0.203 4.161 3.960 -0.004 0.000 0.236 195 G C 0.144 175.027 174.900 -0.027 0.000 1.293 195 G CA -0.021 45.065 45.100 -0.024 0.000 0.869 195 G HN 0.554 nan 8.290 nan 0.000 0.556 196 S N -0.287 115.411 115.700 -0.003 0.000 3.672 196 S HA -0.187 4.281 4.470 -0.004 0.000 0.319 196 S C 1.008 175.549 174.600 -0.098 0.000 1.151 196 S CA 0.701 58.888 58.200 -0.022 0.000 0.911 196 S CB -1.678 61.506 63.200 -0.026 0.000 0.939 196 S HN 0.922 nan 8.310 nan 0.000 0.524 197 S N 2.000 117.609 115.700 -0.151 0.000 2.600 197 S HA 0.426 4.893 4.470 -0.004 0.000 0.265 197 S C 0.598 174.844 174.600 -0.589 0.000 1.325 197 S CA -0.561 57.404 58.200 -0.391 0.000 1.002 197 S CB 0.408 63.290 63.200 -0.531 0.000 0.921 197 S HN 0.492 nan 8.310 nan 0.000 0.554 198 N N -0.188 118.055 118.700 -0.761 0.000 2.404 198 N HA 0.582 5.320 4.740 -0.004 0.000 0.297 198 N C -1.489 173.364 175.510 -1.095 0.000 1.163 198 N CA -0.312 52.286 53.050 -0.755 0.000 0.864 198 N CB 1.120 39.373 38.487 -0.390 0.000 1.247 198 N HN 0.501 nan 8.380 nan 0.000 0.510 199 Y N -0.614 119.359 120.300 -0.545 0.000 2.615 199 Y HA 0.493 5.041 4.550 -0.003 0.000 0.341 199 Y C 0.004 175.753 175.900 -0.251 0.000 1.089 199 Y CA -0.985 56.857 58.100 -0.430 0.000 1.049 199 Y CB 1.981 40.082 38.460 -0.598 0.000 1.296 199 Y HN 0.253 nan 8.280 nan 0.000 0.470 200 R N 0.997 121.557 120.500 0.101 0.000 2.575 200 R HA 0.795 5.133 4.340 -0.004 0.000 0.293 200 R C -2.341 174.033 176.300 0.124 0.000 0.983 200 R CA -0.656 55.483 56.100 0.064 0.000 0.887 200 R CB 1.649 31.954 30.300 0.008 0.000 1.184 200 R HN 0.567 nan 8.270 nan 0.000 0.445 201 V N 3.603 123.508 119.914 -0.015 0.000 2.384 201 V HA 0.389 4.506 4.120 -0.004 0.000 0.287 201 V C -0.414 175.483 176.094 -0.329 0.000 1.020 201 V CA -0.484 61.709 62.300 -0.179 0.000 0.850 201 V CB 1.816 33.422 31.823 -0.361 0.000 0.987 201 V HN 0.808 nan 8.190 nan 0.000 0.436 202 T N 5.836 120.232 114.554 -0.263 0.000 2.786 202 T HA 0.592 4.939 4.350 -0.004 0.000 0.283 202 T C -0.509 174.057 174.700 -0.222 0.000 0.992 202 T CA -0.195 61.765 62.100 -0.233 0.000 0.954 202 T CB 0.481 69.312 68.868 -0.061 0.000 0.934 202 T HN 0.246 nan 8.240 nan 0.000 0.440 203 F N 1.073 121.033 119.950 0.017 0.000 2.412 203 F HA 0.334 4.859 4.527 -0.004 0.000 0.348 203 F C 1.252 177.042 175.800 -0.017 0.000 1.102 203 F CA -1.376 56.626 58.000 0.002 0.000 1.196 203 F CB 0.005 38.991 39.000 -0.024 0.000 1.144 203 F HN 0.672 nan 8.300 nan 0.000 0.541 204 c N 3.508 122.229 118.600 0.201 0.000 3.690 204 c HA -0.131 4.436 4.570 -0.004 0.000 0.295 204 c C -0.852 173.290 174.090 0.087 0.000 1.283 204 c CA -0.633 55.767 56.329 0.118 0.000 2.212 204 c CB -2.231 40.296 42.510 0.028 0.000 1.407 204 c HN 0.692 nan 8.230 nan 0.000 0.595 205 P HA -0.085 nan 4.420 nan 0.000 0.223 205 P C 1.138 178.474 177.300 0.059 0.000 1.151 205 P CA 2.439 65.579 63.100 0.067 0.000 0.787 205 P CB -0.086 31.659 31.700 0.075 0.000 0.788 206 T N -4.242 110.355 114.554 0.071 0.000 3.134 206 T HA 0.671 5.019 4.350 -0.004 0.000 0.260 206 T C 0.496 175.229 174.700 0.054 0.000 1.027 206 T CA -0.092 62.043 62.100 0.059 0.000 0.913 206 T CB 0.125 69.033 68.868 0.066 0.000 1.046 206 T HN 0.176 nan 8.240 nan 0.000 0.553 207 A N 0.000 122.851 122.820 0.052 0.000 2.254 207 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 207 A CA 0.000 52.060 52.037 0.039 0.000 0.836 207 A CB 0.000 19.032 19.000 0.054 0.000 0.831 207 A HN 0.000 nan 8.150 nan 0.000 0.486