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 3dzp_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATFEIVNRcS YTVWAAASKG DAALDAGGRQ LNSGESWTIN VEPGTKGGKI DATA SEQUENCE WARTDcYFDD SGSGIcKTGD cGGLLRcKRF GRPPTTLAEF SLNQYGKDYI DATA SEQUENCE DISNIKGFNV PMDFSPTTRG 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 0.000 177.655 177.584 0.119 0.000 1.274 1 A CA 0.000 52.091 52.037 0.090 0.000 0.836 1 A CB 0.000 19.112 19.000 0.187 0.000 0.831 2 T N -0.754 113.800 114.554 -0.001 0.000 2.829 2 T HA 0.761 5.108 4.350 -0.004 0.000 0.282 2 T C -0.837 173.835 174.700 -0.046 0.000 0.990 2 T CA -0.309 61.798 62.100 0.012 0.000 1.028 2 T CB 0.433 69.268 68.868 -0.055 0.000 0.951 2 T HN 0.540 nan 8.240 nan 0.000 0.460 3 F N 1.300 121.174 119.950 -0.127 0.000 2.460 3 F HA 0.407 4.932 4.527 -0.003 0.000 0.341 3 F C 0.495 176.189 175.800 -0.177 0.000 1.130 3 F CA -1.142 56.780 58.000 -0.129 0.000 0.962 3 F CB 1.855 40.719 39.000 -0.227 0.000 1.171 3 F HN 0.724 nan 8.300 nan 0.000 0.436 4 E N 4.751 124.951 120.200 -0.000 0.000 2.194 4 E HA 0.419 4.767 4.350 -0.004 0.000 0.284 4 E C -0.893 175.690 176.600 -0.029 0.000 1.035 4 E CA -0.268 56.113 56.400 -0.031 0.000 0.836 4 E CB 0.695 30.375 29.700 -0.032 0.000 1.070 4 E HN 0.550 nan 8.360 nan 0.000 0.401 5 I N 5.153 125.703 120.570 -0.033 0.000 2.330 5 I HA 0.240 4.408 4.170 -0.004 0.000 0.289 5 I C -0.734 175.396 176.117 0.022 0.000 1.001 5 I CA -0.880 60.395 61.300 -0.041 0.000 1.193 5 I CB 1.545 39.568 38.000 0.038 0.000 1.345 5 I HN 0.255 nan 8.210 nan 0.000 0.461 6 V N 5.325 125.198 119.914 -0.068 0.000 2.487 6 V HA 0.314 4.432 4.120 -0.004 0.000 0.298 6 V C -0.195 175.925 176.094 0.043 0.000 1.028 6 V CA -0.751 61.548 62.300 -0.001 0.000 0.860 6 V CB 1.922 33.731 31.823 -0.023 0.000 0.991 6 V HN 0.662 nan 8.190 nan 0.000 0.427 7 N N 3.618 122.389 118.700 0.119 0.000 2.527 7 N HA 0.257 4.995 4.740 -0.004 0.000 0.236 7 N C 0.566 176.099 175.510 0.039 0.000 0.999 7 N CA -0.237 52.909 53.050 0.161 0.000 0.935 7 N CB 0.714 39.263 38.487 0.104 0.000 1.132 7 N HN 0.613 nan 8.380 nan 0.000 0.511 8 R N 2.320 122.841 120.500 0.035 0.000 2.334 8 R HA 0.257 4.595 4.340 -0.004 0.000 0.216 8 R C -0.164 176.096 176.300 -0.066 0.000 0.905 8 R CA -0.234 55.861 56.100 -0.008 0.000 1.064 8 R CB -0.166 30.141 30.300 0.012 0.000 1.046 8 R HN 0.521 nan 8.270 nan 0.000 0.508 9 c N 0.586 119.091 118.600 -0.158 0.000 2.700 9 c HA 0.028 4.596 4.570 -0.004 0.000 0.397 9 c C 2.133 176.017 174.090 -0.343 0.000 1.301 9 c CA -0.210 55.876 56.329 -0.406 0.000 2.219 9 c CB 1.383 43.286 42.510 -1.012 0.000 2.699 9 c HN 0.558 nan 8.230 nan 0.000 0.669 10 S N -0.065 115.471 115.700 -0.274 0.000 2.561 10 S HA 0.002 4.470 4.470 -0.004 0.000 0.225 10 S C 0.004 174.604 174.600 -0.000 0.000 0.977 10 S CA 0.310 58.471 58.200 -0.065 0.000 0.926 10 S CB -0.465 62.770 63.200 0.058 0.000 0.769 10 S HN 0.817 nan 8.310 nan 0.000 0.533 11 Y N -0.407 119.905 120.300 0.021 0.000 2.549 11 Y HA 0.753 5.301 4.550 -0.003 0.000 0.339 11 Y C 0.059 175.937 175.900 -0.036 0.000 1.053 11 Y CA -1.534 56.572 58.100 0.010 0.000 1.105 11 Y CB 0.050 38.532 38.460 0.037 0.000 1.258 11 Y HN -0.230 nan 8.280 nan 0.000 0.478 12 T N 2.956 117.563 114.554 0.088 0.000 2.930 12 T HA 0.422 4.769 4.350 -0.004 0.000 0.306 12 T C -0.019 174.621 174.700 -0.099 0.000 1.045 12 T CA -0.243 61.762 62.100 -0.159 0.000 1.134 12 T CB 0.398 69.058 68.868 -0.347 0.000 0.961 12 T HN 0.792 nan 8.240 nan 0.000 0.545 13 V N 0.102 119.849 119.914 -0.279 0.000 3.074 13 V HA 0.687 4.805 4.120 -0.004 0.000 0.314 13 V C -1.293 174.620 176.094 -0.302 0.000 1.117 13 V CA -1.353 60.879 62.300 -0.114 0.000 1.014 13 V CB 2.233 33.945 31.823 -0.187 0.000 1.057 13 V HN 0.905 nan 8.190 nan 0.000 0.438 14 W N 1.925 123.194 121.300 -0.051 0.000 2.299 14 W HA 0.735 5.394 4.660 -0.002 0.000 0.319 14 W C 0.325 176.772 176.519 -0.121 0.000 1.008 14 W CA -0.373 56.941 57.345 -0.051 0.000 1.384 14 W CB 1.833 31.330 29.460 0.063 0.000 1.220 14 W HN 1.031 nan 8.180 nan 0.000 0.402 15 A N 2.869 125.716 122.820 0.045 0.000 2.425 15 A HA 0.695 5.013 4.320 -0.004 0.000 0.242 15 A C -0.152 177.408 177.584 -0.039 0.000 1.077 15 A CA 0.031 52.124 52.037 0.094 0.000 0.781 15 A CB 0.560 19.811 19.000 0.419 0.000 1.020 15 A HN 0.666 nan 8.150 nan 0.000 0.494 16 A N 0.194 122.808 122.820 -0.343 0.000 2.475 16 A HA 0.845 5.162 4.320 -0.004 0.000 0.301 16 A C -0.416 176.781 177.584 -0.645 0.000 1.059 16 A CA 0.047 51.660 52.037 -0.707 0.000 0.710 16 A CB 1.534 19.537 19.000 -1.660 0.000 1.288 16 A HN 2.487 nan 8.150 nan 0.000 0.408 17 A N 0.702 123.312 122.820 -0.349 0.000 2.429 17 A HA 0.838 5.155 4.320 -0.004 0.000 0.289 17 A C -0.553 177.068 177.584 0.062 0.000 1.043 17 A CA 0.190 52.174 52.037 -0.089 0.000 0.722 17 A CB 1.201 20.142 19.000 -0.099 0.000 1.243 17 A HN 2.066 nan 8.150 nan 0.000 0.415 18 S N 1.040 116.901 115.700 0.268 0.000 2.570 18 S HA 0.601 5.069 4.470 -0.004 0.000 0.270 18 S C -0.261 174.458 174.600 0.199 0.000 1.149 18 S CA -0.059 58.273 58.200 0.220 0.000 0.837 18 S CB 1.314 64.699 63.200 0.308 0.000 1.124 18 S HN 0.998 nan 8.310 nan 0.000 0.465 19 K N 1.251 121.642 120.400 -0.016 0.000 2.478 19 K HA 0.545 4.863 4.320 -0.004 0.000 0.205 19 K C 1.079 177.468 176.600 -0.351 0.000 1.033 19 K CA 0.196 56.463 56.287 -0.034 0.000 1.091 19 K CB 0.376 32.864 32.500 -0.019 0.000 0.844 19 K HN 1.156 nan 8.250 nan 0.000 0.507 20 G N 2.480 110.706 108.800 -0.956 0.000 2.399 20 G HA2 -0.309 3.649 3.960 -0.004 0.000 0.216 20 G HA3 -0.309 3.649 3.960 -0.004 0.000 0.216 20 G C 0.490 175.048 174.900 -0.570 0.000 1.096 20 G CA 0.373 44.645 45.100 -1.380 0.000 0.650 20 G HN 0.561 nan 8.290 nan 0.000 0.512 21 D N 0.635 120.843 120.400 -0.319 0.000 2.503 21 D HA 0.666 5.304 4.640 -0.004 0.000 0.218 21 D C 0.628 176.855 176.300 -0.121 0.000 1.183 21 D CA 1.105 54.999 54.000 -0.177 0.000 0.827 21 D CB 0.327 41.056 40.800 -0.118 0.000 1.034 21 D HN 1.566 nan 8.370 nan 0.000 0.510 22 A N -0.152 122.592 122.820 -0.126 0.000 2.599 22 A HA 0.697 5.015 4.320 -0.004 0.000 0.294 22 A C -0.955 176.601 177.584 -0.047 0.000 1.055 22 A CA -0.503 51.494 52.037 -0.067 0.000 0.683 22 A CB 0.866 19.839 19.000 -0.044 0.000 1.278 22 A HN 0.357 nan 8.150 nan 0.000 0.412 23 A N 0.639 123.449 122.820 -0.016 0.000 2.425 23 A HA 0.594 4.912 4.320 -0.004 0.000 0.242 23 A C -0.151 177.439 177.584 0.011 0.000 1.077 23 A CA 0.048 52.090 52.037 0.009 0.000 0.781 23 A CB -0.202 18.808 19.000 0.016 0.000 1.020 23 A HN 0.948 nan 8.150 nan 0.000 0.494 24 L N 2.351 123.584 121.223 0.017 0.000 2.275 24 L HA 0.295 4.632 4.340 -0.004 0.000 0.288 24 L C 0.879 177.738 176.870 -0.017 0.000 1.046 24 L CA -0.366 54.473 54.840 -0.001 0.000 0.805 24 L CB 0.760 42.814 42.059 -0.008 0.000 1.193 24 L HN 1.076 nan 8.230 nan 0.000 0.426 25 D N 2.383 122.774 120.400 -0.015 0.000 3.321 25 D HA -0.334 4.304 4.640 -0.004 0.000 0.178 25 D C 1.061 177.401 176.300 0.067 0.000 1.208 25 D CA 1.646 55.647 54.000 0.002 0.000 1.074 25 D CB 0.027 40.777 40.800 -0.083 0.000 0.560 25 D HN 0.692 nan 8.370 nan 0.000 0.618 26 A N 0.094 123.014 122.820 0.166 0.000 2.168 26 A HA 0.348 4.666 4.320 -0.004 0.000 0.215 26 A C 1.958 179.631 177.584 0.148 0.000 1.152 26 A CA 2.531 54.676 52.037 0.181 0.000 0.716 26 A CB -0.478 18.681 19.000 0.265 0.000 0.794 26 A HN 1.647 nan 8.150 nan 0.000 0.465 27 G N -2.527 106.380 108.800 0.178 0.000 2.363 27 G HA2 0.144 4.102 3.960 -0.004 0.000 0.238 27 G HA3 0.144 4.102 3.960 -0.004 0.000 0.238 27 G C 0.859 175.824 174.900 0.110 0.000 1.062 27 G CA 0.369 45.529 45.100 0.099 0.000 0.629 27 G HN 2.080 nan 8.290 nan 0.000 0.514 28 G N -1.289 107.606 108.800 0.159 0.000 2.579 28 G HA2 0.733 4.691 3.960 -0.004 0.000 0.292 28 G HA3 0.733 4.691 3.960 -0.004 0.000 0.292 28 G C -1.358 173.315 174.900 -0.378 0.000 1.484 28 G CA 0.313 45.405 45.100 -0.013 0.000 0.813 28 G HN 0.720 nan 8.290 nan 0.000 0.515 29 R N -0.213 119.942 120.500 -0.576 0.000 2.664 29 R HA 0.300 4.638 4.340 -0.004 0.000 0.266 29 R C -1.111 174.909 176.300 -0.467 0.000 1.046 29 R CA -0.746 54.896 56.100 -0.764 0.000 0.885 29 R CB 1.956 31.225 30.300 -1.719 0.000 1.254 29 R HN 0.700 nan 8.270 nan 0.000 0.465 30 Q N 3.094 122.651 119.800 -0.405 0.000 2.313 30 Q HA 0.264 4.602 4.340 -0.004 0.000 0.266 30 Q C -1.120 174.577 176.000 -0.506 0.000 0.989 30 Q CA 0.191 55.615 55.803 -0.633 0.000 0.890 30 Q CB 0.683 29.111 28.738 -0.518 0.000 1.200 30 Q HN 0.422 nan 8.270 nan 0.000 0.396 31 L N 4.944 125.868 121.223 -0.498 0.000 2.345 31 L HA 0.399 4.737 4.340 -0.004 0.000 0.274 31 L C -0.344 176.346 176.870 -0.300 0.000 0.999 31 L CA -0.544 54.130 54.840 -0.276 0.000 0.849 31 L CB 1.447 43.457 42.059 -0.082 0.000 1.220 31 L HN 0.755 nan 8.230 nan 0.000 0.422 32 N N 0.711 119.265 118.700 -0.243 0.000 2.326 32 N HA 0.026 4.763 4.740 -0.004 0.000 0.239 32 N C 0.225 175.661 175.510 -0.124 0.000 1.301 32 N CA -0.183 52.754 53.050 -0.188 0.000 0.909 32 N CB 0.555 38.962 38.487 -0.132 0.000 1.156 32 N HN 0.456 nan 8.380 nan 0.000 0.462 33 S N -0.092 115.547 115.700 -0.100 0.000 2.546 33 S HA 0.212 4.680 4.470 -0.004 0.000 0.290 33 S C 1.196 175.765 174.600 -0.053 0.000 1.262 33 S CA 0.704 58.854 58.200 -0.082 0.000 1.083 33 S CB -0.914 62.247 63.200 -0.065 0.000 0.859 33 S HN 0.794 nan 8.310 nan 0.000 0.495 34 G N 3.747 112.523 108.800 -0.039 0.000 2.213 34 G HA2 -0.192 3.766 3.960 -0.004 0.000 0.236 34 G HA3 -0.192 3.766 3.960 -0.004 0.000 0.236 34 G C -0.103 174.792 174.900 -0.009 0.000 0.991 34 G CA 0.140 45.229 45.100 -0.019 0.000 0.629 34 G HN 0.694 nan 8.290 nan 0.000 0.517 35 E N 0.789 120.980 120.200 -0.016 0.000 2.390 35 E HA 0.527 4.875 4.350 -0.004 0.000 0.261 35 E C -0.281 176.343 176.600 0.039 0.000 1.076 35 E CA 0.331 56.730 56.400 -0.002 0.000 0.905 35 E CB 0.953 30.632 29.700 -0.035 0.000 0.984 35 E HN 0.219 nan 8.360 nan 0.000 0.427 36 S N 1.515 117.251 115.700 0.061 0.000 2.500 36 S HA 0.405 4.873 4.470 -0.004 0.000 0.301 36 S C -1.570 173.146 174.600 0.193 0.000 1.092 36 S CA -0.787 57.474 58.200 0.102 0.000 1.030 36 S CB 0.973 64.208 63.200 0.059 0.000 1.031 36 S HN 0.477 nan 8.310 nan 0.000 0.483 37 W N 2.935 124.228 121.300 -0.012 0.000 2.715 37 W HA 0.534 5.191 4.660 -0.005 0.000 0.331 37 W C -1.191 175.330 176.519 0.003 0.000 1.031 37 W CA -0.599 56.740 57.345 -0.010 0.000 1.237 37 W CB 0.951 30.403 29.460 -0.014 0.000 1.378 37 W HN 0.469 nan 8.180 nan 0.000 0.454 38 T N 7.741 122.244 114.554 -0.084 0.000 2.767 38 T HA 0.542 4.890 4.350 -0.004 0.000 0.284 38 T C 0.073 174.516 174.700 -0.429 0.000 0.973 38 T CA -0.363 61.605 62.100 -0.221 0.000 0.996 38 T CB 0.340 69.164 68.868 -0.073 0.000 0.927 38 T HN 0.407 nan 8.240 nan 0.000 0.456 39 I N 0.793 121.070 120.570 -0.488 0.000 2.750 39 I HA 0.655 4.823 4.170 -0.004 0.000 0.308 39 I C -0.539 175.481 176.117 -0.162 0.000 1.016 39 I CA -1.088 59.941 61.300 -0.452 0.000 1.098 39 I CB 1.801 39.377 38.000 -0.708 0.000 1.279 39 I HN 0.293 nan 8.210 nan 0.000 0.454 40 N N 3.403 122.040 118.700 -0.106 0.000 2.408 40 N HA 0.450 5.188 4.740 -0.004 0.000 0.280 40 N C -1.161 174.347 175.510 -0.002 0.000 1.002 40 N CA -0.388 52.654 53.050 -0.013 0.000 0.907 40 N CB 2.697 41.181 38.487 -0.006 0.000 1.161 40 N HN 0.388 nan 8.380 nan 0.000 0.488 41 V N 1.548 121.504 119.914 0.070 0.000 2.459 41 V HA 0.178 4.296 4.120 -0.004 0.000 0.295 41 V C 0.547 176.707 176.094 0.111 0.000 1.029 41 V CA -0.858 61.483 62.300 0.068 0.000 0.874 41 V CB 1.873 33.723 31.823 0.046 0.000 0.985 41 V HN 0.604 nan 8.190 nan 0.000 0.438 42 E N 6.070 126.320 120.200 0.084 0.000 2.414 42 E HA 0.134 4.482 4.350 -0.004 0.000 0.263 42 E C -2.319 174.344 176.600 0.103 0.000 1.000 42 E CA -1.363 55.083 56.400 0.076 0.000 0.914 42 E CB 0.885 30.617 29.700 0.053 0.000 0.948 42 E HN 0.415 nan 8.360 nan 0.000 0.444 43 P HA 0.009 nan 4.420 nan 0.000 0.266 43 P C 0.261 177.610 177.300 0.082 0.000 1.193 43 P CA 1.057 64.212 63.100 0.091 0.000 0.770 43 P CB 0.519 32.254 31.700 0.058 0.000 0.836 44 G N 0.860 109.714 108.800 0.092 0.000 2.179 44 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.260 44 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.260 44 G C 0.329 175.280 174.900 0.086 0.000 0.977 44 G CA 0.197 45.338 45.100 0.067 0.000 0.641 44 G HN 0.623 nan 8.290 nan 0.000 0.533 45 T N 0.971 115.604 114.554 0.131 0.000 2.829 45 T HA 0.383 4.731 4.350 -0.004 0.000 0.293 45 T C 0.393 175.171 174.700 0.130 0.000 0.970 45 T CA 0.972 63.153 62.100 0.134 0.000 1.168 45 T CB 1.037 70.025 68.868 0.200 0.000 0.911 45 T HN 0.498 nan 8.240 nan 0.000 0.535 46 K N 2.237 122.677 120.400 0.067 0.000 2.206 46 K HA 0.539 4.857 4.320 -0.004 0.000 0.264 46 K C 0.805 177.404 176.600 -0.001 0.000 0.967 46 K CA 0.049 56.362 56.287 0.045 0.000 0.844 46 K CB 0.844 33.362 32.500 0.031 0.000 1.099 46 K HN 0.648 nan 8.250 nan 0.000 0.441 47 G N 2.457 111.231 108.800 -0.044 0.000 2.225 47 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.264 47 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.264 47 G C 0.368 175.185 174.900 -0.138 0.000 1.060 47 G CA -0.003 45.050 45.100 -0.079 0.000 0.833 47 G HN 0.899 nan 8.290 nan 0.000 0.498 48 G N -0.652 107.886 108.800 -0.437 0.000 2.503 48 G HA2 0.587 4.545 3.960 -0.004 0.000 0.257 48 G HA3 0.587 4.545 3.960 -0.004 0.000 0.257 48 G C -0.069 174.206 174.900 -1.042 0.000 1.214 48 G CA -0.300 44.342 45.100 -0.763 0.000 0.839 48 G HN 0.490 nan 8.290 nan 0.000 0.559 49 K N 0.511 120.668 120.400 -0.404 0.000 2.498 49 K HA 0.498 4.815 4.320 -0.004 0.000 0.254 49 K C -1.206 175.574 176.600 0.301 0.000 0.933 49 K CA -0.658 55.560 56.287 -0.115 0.000 0.806 49 K CB 2.832 35.267 32.500 -0.108 0.000 1.301 49 K HN 0.343 nan 8.250 nan 0.000 0.432 50 I N 2.043 122.812 120.570 0.332 0.000 2.509 50 I HA 0.559 4.727 4.170 -0.004 0.000 0.293 50 I C -1.166 175.229 176.117 0.463 0.000 1.020 50 I CA -0.613 60.863 61.300 0.293 0.000 1.088 50 I CB 1.247 39.286 38.000 0.065 0.000 1.267 50 I HN 0.731 nan 8.210 nan 0.000 0.430 51 W N 4.853 126.265 121.300 0.186 0.000 3.042 51 W HA 0.879 5.538 4.660 -0.003 0.000 0.342 51 W C -1.649 174.967 176.519 0.163 0.000 1.240 51 W CA -1.115 56.342 57.345 0.187 0.000 1.166 51 W CB 0.851 30.354 29.460 0.071 0.000 1.469 51 W HN 0.526 nan 8.180 nan 0.000 0.579 52 A N 1.948 124.794 122.820 0.043 0.000 2.312 52 A HA 0.893 5.210 4.320 -0.004 0.000 0.328 52 A C -0.645 176.952 177.584 0.023 0.000 1.158 52 A CA -1.073 50.746 52.037 -0.363 0.000 0.821 52 A CB 0.825 19.239 19.000 -0.977 0.000 1.170 52 A HN 0.690 nan 8.150 nan 0.000 0.490 53 R N 0.435 120.970 120.500 0.059 0.000 2.637 53 R HA 0.639 4.977 4.340 -0.004 0.000 0.291 53 R C -0.541 175.910 176.300 0.252 0.000 0.963 53 R CA -0.423 55.796 56.100 0.197 0.000 0.901 53 R CB 2.061 32.498 30.300 0.229 0.000 1.160 53 R HN 0.833 nan 8.270 nan 0.000 0.457 54 T N -1.678 112.980 114.554 0.175 0.000 2.912 54 T HA 0.274 4.622 4.350 -0.004 0.000 0.288 54 T C -0.510 174.233 174.700 0.072 0.000 1.030 54 T CA -0.921 61.295 62.100 0.194 0.000 1.020 54 T CB 1.310 70.222 68.868 0.074 0.000 1.056 54 T HN 0.618 nan 8.240 nan 0.000 0.480 55 D N -0.016 120.457 120.400 0.121 0.000 2.746 55 D HA -0.130 4.508 4.640 -0.004 0.000 0.241 55 D C -0.313 175.809 176.300 -0.297 0.000 1.140 55 D CA 0.263 54.241 54.000 -0.037 0.000 0.707 55 D CB -1.887 38.886 40.800 -0.045 0.000 1.034 55 D HN 0.743 nan 8.370 nan 0.000 0.423 56 c N 0.957 119.097 118.600 -0.767 0.000 2.365 56 c HA 0.660 5.227 4.570 -0.004 0.000 0.349 56 c C 0.288 173.806 174.090 -0.953 0.000 1.191 56 c CA -0.802 54.841 56.329 -1.144 0.000 2.114 56 c CB 0.962 42.323 42.510 -1.915 0.000 2.367 56 c HN 0.444 nan 8.230 nan 0.000 0.530 57 Y N 1.452 121.123 120.300 -1.049 0.000 2.373 57 Y HA 0.730 5.278 4.550 -0.004 0.000 0.336 57 Y C -1.568 173.783 175.900 -0.916 0.000 0.979 57 Y CA -1.149 56.525 58.100 -0.710 0.000 1.080 57 Y CB 0.624 38.851 38.460 -0.389 0.000 1.190 57 Y HN 0.622 nan 8.280 nan 0.000 0.446 58 F N 4.512 123.904 119.950 -0.931 0.000 2.565 58 F HA 0.354 4.879 4.527 -0.004 0.000 0.313 58 F C -0.153 175.148 175.800 -0.831 0.000 1.091 58 F CA -1.070 56.485 58.000 -0.741 0.000 0.915 58 F CB 1.448 40.224 39.000 -0.373 0.000 1.208 58 F HN 0.595 nan 8.300 nan 0.000 0.453 59 D N -0.097 120.084 120.400 -0.365 0.000 2.447 59 D HA 0.073 4.711 4.640 -0.004 0.000 0.265 59 D C 0.852 177.108 176.300 -0.074 0.000 1.250 59 D CA -0.320 53.564 54.000 -0.193 0.000 1.046 59 D CB 0.316 41.078 40.800 -0.063 0.000 1.095 59 D HN 0.545 nan 8.370 nan 0.000 0.555 60 D N -1.281 119.100 120.400 -0.032 0.000 2.310 60 D HA -0.176 4.461 4.640 -0.004 0.000 0.212 60 D C 1.374 177.657 176.300 -0.029 0.000 0.965 60 D CA 1.306 55.293 54.000 -0.021 0.000 0.879 60 D CB -0.580 40.217 40.800 -0.005 0.000 0.921 60 D HN 0.317 nan 8.370 nan 0.000 0.510 61 S N -1.334 114.349 115.700 -0.028 0.000 2.575 61 S HA 0.356 4.824 4.470 -0.004 0.000 0.215 61 S C 1.718 176.287 174.600 -0.052 0.000 0.966 61 S CA 0.265 58.447 58.200 -0.031 0.000 0.911 61 S CB -0.171 63.020 63.200 -0.016 0.000 0.780 61 S HN 0.555 nan 8.310 nan 0.000 0.514 62 G N 0.404 109.165 108.800 -0.064 0.000 2.149 62 G HA2 -0.193 3.764 3.960 -0.004 0.000 0.235 62 G HA3 -0.193 3.764 3.960 -0.004 0.000 0.235 62 G C -0.073 174.789 174.900 -0.063 0.000 1.018 62 G CA 0.089 45.105 45.100 -0.141 0.000 0.728 62 G HN 0.629 nan 8.290 nan 0.000 0.508 63 S N -0.679 115.056 115.700 0.059 0.000 2.501 63 S HA 0.931 5.399 4.470 -0.004 0.000 0.301 63 S C 0.736 175.438 174.600 0.170 0.000 1.096 63 S CA 0.407 58.684 58.200 0.129 0.000 1.063 63 S CB 2.150 65.381 63.200 0.051 0.000 1.042 63 S HN 1.739 nan 8.310 nan 0.000 0.494 64 G N 1.324 110.222 108.800 0.164 0.000 2.539 64 G HA2 0.505 4.462 3.960 -0.004 0.000 0.138 64 G HA3 0.505 4.462 3.960 -0.004 0.000 0.138 64 G C -1.843 172.971 174.900 -0.144 0.000 1.148 64 G CA -0.343 44.700 45.100 -0.094 0.000 1.057 64 G HN 0.739 nan 8.290 nan 0.000 0.511 65 I N -0.712 119.624 120.570 -0.389 0.000 2.842 65 I HA 0.608 4.776 4.170 -0.004 0.000 0.297 65 I C -1.346 174.518 176.117 -0.421 0.000 1.380 65 I CA -0.693 60.449 61.300 -0.264 0.000 1.018 65 I CB 1.924 39.842 38.000 -0.136 0.000 1.311 65 I HN 0.718 nan 8.210 nan 0.000 0.439 66 c N 5.102 123.552 118.600 -0.249 0.000 2.614 66 c HA 0.443 5.010 4.570 -0.004 0.000 0.320 66 c C 1.277 175.299 174.090 -0.112 0.000 1.200 66 c CA -0.710 55.481 56.329 -0.230 0.000 1.700 66 c CB 2.052 44.489 42.510 -0.121 0.000 2.275 66 c HN 0.827 nan 8.230 nan 0.000 0.492 67 K N 0.330 120.671 120.400 -0.098 0.000 2.228 67 K HA -0.001 4.317 4.320 -0.004 0.000 0.202 67 K C 0.745 177.335 176.600 -0.017 0.000 1.051 67 K CA 1.102 57.355 56.287 -0.055 0.000 0.960 67 K CB 0.047 32.513 32.500 -0.056 0.000 0.743 67 K HN 0.897 nan 8.250 nan 0.000 0.458 68 T N -3.600 110.961 114.554 0.012 0.000 2.893 68 T HA 0.506 4.854 4.350 -0.004 0.000 0.293 68 T C 0.635 175.404 174.700 0.116 0.000 1.027 68 T CA -0.194 61.935 62.100 0.049 0.000 0.988 68 T CB 1.992 70.891 68.868 0.052 0.000 1.043 68 T HN 0.280 nan 8.240 nan 0.000 0.461 69 G N 1.925 110.803 108.800 0.130 0.000 2.148 69 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.254 69 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.254 69 G C -0.168 174.951 174.900 0.364 0.000 0.981 69 G CA 0.145 45.410 45.100 0.274 0.000 0.670 69 G HN 1.173 nan 8.290 nan 0.000 0.528 70 D N 0.254 120.768 120.400 0.191 0.000 2.493 70 D HA 0.337 4.975 4.640 -0.004 0.000 0.240 70 D C 1.291 177.717 176.300 0.210 0.000 1.142 70 D CA 0.818 54.923 54.000 0.176 0.000 0.872 70 D CB 0.158 41.001 40.800 0.072 0.000 1.173 70 D HN 0.760 nan 8.370 nan 0.000 0.467 71 c N 3.040 121.791 118.600 0.252 0.000 2.376 71 c HA 0.796 5.364 4.570 -0.004 0.000 0.341 71 c C 1.254 175.431 174.090 0.144 0.000 1.106 71 c CA -0.297 56.174 56.329 0.237 0.000 1.631 71 c CB -0.502 42.222 42.510 0.358 0.000 1.649 71 c HN 0.810 nan 8.230 nan 0.000 0.456 72 G N 1.386 110.246 108.800 0.099 0.000 2.258 72 G HA2 0.201 4.159 3.960 -0.004 0.000 0.274 72 G HA3 0.201 4.159 3.960 -0.004 0.000 0.274 72 G C 1.200 176.144 174.900 0.074 0.000 1.021 72 G CA 0.781 45.921 45.100 0.067 0.000 0.798 72 G HN 2.697 nan 8.290 nan 0.000 0.507 73 G N -1.973 106.889 108.800 0.103 0.000 2.143 73 G HA2 -0.211 3.746 3.960 -0.004 0.000 0.248 73 G HA3 -0.211 3.746 3.960 -0.004 0.000 0.248 73 G C 0.312 175.336 174.900 0.206 0.000 0.991 73 G CA 0.629 45.806 45.100 0.129 0.000 0.689 73 G HN 1.363 nan 8.290 nan 0.000 0.522 74 L N -0.316 121.002 121.223 0.158 0.000 2.322 74 L HA 0.538 4.876 4.340 -0.004 0.000 0.279 74 L C 1.711 178.488 176.870 -0.156 0.000 1.036 74 L CA -1.110 53.749 54.840 0.032 0.000 0.807 74 L CB 1.323 43.378 42.059 -0.007 0.000 1.226 74 L HN 0.094 nan 8.230 nan 0.000 0.433 75 L N 2.672 123.506 121.223 -0.647 0.000 2.027 75 L HA -0.024 4.314 4.340 -0.004 0.000 0.206 75 L C 1.133 177.750 176.870 -0.420 0.000 1.074 75 L CA 1.668 55.861 54.840 -1.079 0.000 0.745 75 L CB -0.215 41.153 42.059 -1.152 0.000 0.898 75 L HN 0.484 nan 8.230 nan 0.000 0.433 76 R N 0.062 120.405 120.500 -0.261 0.000 2.408 76 R HA 0.248 4.586 4.340 -0.004 0.000 0.308 76 R C -0.457 175.809 176.300 -0.057 0.000 1.210 76 R CA -0.572 55.453 56.100 -0.126 0.000 1.115 76 R CB -0.124 30.121 30.300 -0.093 0.000 1.127 76 R HN 0.241 nan 8.270 nan 0.000 0.523 77 c N 2.698 121.282 118.600 -0.027 0.000 2.642 77 c HA 0.040 4.608 4.570 -0.004 0.000 0.420 77 c C 1.421 175.540 174.090 0.048 0.000 1.349 77 c CA -0.027 56.330 56.329 0.047 0.000 1.821 77 c CB 0.104 42.669 42.510 0.091 0.000 2.637 77 c HN 0.755 nan 8.230 nan 0.000 0.605 78 K N 0.981 121.409 120.400 0.047 0.000 2.380 78 K HA 0.211 4.529 4.320 -0.004 0.000 0.198 78 K C 0.778 177.359 176.600 -0.032 0.000 1.070 78 K CA 0.388 56.678 56.287 0.005 0.000 1.040 78 K CB 0.248 32.741 32.500 -0.013 0.000 0.903 78 K HN 0.509 nan 8.250 nan 0.000 0.549 79 R N -0.522 119.988 120.500 0.017 0.000 2.905 79 R HA 0.382 4.719 4.340 -0.004 0.000 0.260 79 R C -0.601 175.743 176.300 0.073 0.000 1.086 79 R CA -0.884 55.167 56.100 -0.082 0.000 0.978 79 R CB 0.435 30.709 30.300 -0.043 0.000 1.215 79 R HN -0.135 nan 8.270 nan 0.000 0.480 80 F N -0.058 119.901 119.950 0.016 0.000 2.444 80 F HA 0.328 4.853 4.527 -0.004 0.000 0.331 80 F C 1.590 177.250 175.800 -0.234 0.000 1.167 80 F CA 0.015 57.878 58.000 -0.228 0.000 1.262 80 F CB 0.162 38.966 39.000 -0.326 0.000 1.196 80 F HN 0.504 nan 8.300 nan 0.000 0.583 81 G N 0.551 109.104 108.800 -0.413 0.000 2.451 81 G HA2 0.407 4.365 3.960 -0.004 0.000 0.303 81 G HA3 0.407 4.365 3.960 -0.004 0.000 0.303 81 G C -0.730 174.061 174.900 -0.182 0.000 1.166 81 G CA -0.963 44.037 45.100 -0.166 0.000 0.884 81 G HN 0.622 nan 8.290 nan 0.000 0.514 82 R N 1.494 121.970 120.500 -0.040 0.000 2.401 82 R HA 0.221 4.559 4.340 -0.004 0.000 0.299 82 R C -2.171 174.085 176.300 -0.074 0.000 1.064 82 R CA -1.007 55.065 56.100 -0.047 0.000 1.000 82 R CB 0.402 30.701 30.300 -0.002 0.000 0.973 82 R HN 0.213 nan 8.270 nan 0.000 0.438 83 P HA 0.027 nan 4.420 nan 0.000 0.269 83 P C -2.522 174.757 177.300 -0.035 0.000 1.217 83 P CA -0.868 62.184 63.100 -0.081 0.000 0.783 83 P CB 0.227 31.877 31.700 -0.084 0.000 0.898 84 P HA 0.173 nan 4.420 nan 0.000 0.285 84 P C -1.032 176.267 177.300 -0.001 0.000 1.259 84 P CA -0.053 63.056 63.100 0.014 0.000 0.794 84 P CB 0.547 32.300 31.700 0.089 0.000 0.940 85 T N -1.442 113.086 114.554 -0.043 0.000 3.031 85 T HA 0.317 4.665 4.350 -0.004 0.000 0.305 85 T C -0.208 174.460 174.700 -0.053 0.000 0.985 85 T CA -0.629 61.435 62.100 -0.060 0.000 1.008 85 T CB 0.080 68.813 68.868 -0.225 0.000 1.005 85 T HN 0.188 nan 8.240 nan 0.000 0.444 86 T N 4.586 119.107 114.554 -0.055 0.000 2.888 86 T HA 0.409 4.757 4.350 -0.004 0.000 0.301 86 T C 0.067 174.807 174.700 0.067 0.000 1.001 86 T CA -0.339 61.748 62.100 -0.022 0.000 1.147 86 T CB 0.031 68.792 68.868 -0.178 0.000 0.931 86 T HN 0.535 nan 8.240 nan 0.000 0.541 87 L N 2.444 123.703 121.223 0.059 0.000 2.333 87 L HA 0.622 4.959 4.340 -0.004 0.000 0.280 87 L C 0.295 177.222 176.870 0.095 0.000 1.004 87 L CA -1.193 53.678 54.840 0.052 0.000 0.820 87 L CB 1.501 43.501 42.059 -0.099 0.000 1.247 87 L HN 0.690 nan 8.230 nan 0.000 0.416 88 A N 3.731 126.601 122.820 0.084 0.000 2.302 88 A HA 0.557 4.875 4.320 -0.004 0.000 0.295 88 A C -0.295 177.343 177.584 0.090 0.000 1.235 88 A CA -0.327 51.702 52.037 -0.013 0.000 0.876 88 A CB 0.198 18.898 19.000 -0.500 0.000 1.133 88 A HN 0.758 nan 8.150 nan 0.000 0.533 89 E N 1.315 121.679 120.200 0.274 0.000 2.238 89 E HA 0.670 5.018 4.350 -0.004 0.000 0.267 89 E C -1.401 175.426 176.600 0.378 0.000 0.887 89 E CA -0.427 56.036 56.400 0.106 0.000 0.769 89 E CB 2.103 31.789 29.700 -0.024 0.000 1.187 89 E HN 0.637 nan 8.360 nan 0.000 0.416 90 F N -1.611 118.443 119.950 0.174 0.000 2.641 90 F HA 0.622 5.148 4.527 -0.002 0.000 0.308 90 F C -0.893 174.999 175.800 0.154 0.000 1.105 90 F CA -0.950 57.171 58.000 0.203 0.000 0.964 90 F CB 1.540 40.711 39.000 0.285 0.000 1.294 90 F HN 0.109 nan 8.300 nan 0.000 0.442 91 S N 3.022 118.929 115.700 0.346 0.000 2.561 91 S HA 0.764 5.232 4.470 -0.004 0.000 0.303 91 S C -0.926 173.882 174.600 0.347 0.000 1.110 91 S CA -0.693 57.676 58.200 0.281 0.000 1.034 91 S CB 1.325 64.640 63.200 0.193 0.000 1.010 91 S HN 0.622 nan 8.310 nan 0.000 0.482 92 L N 2.695 124.103 121.223 0.308 0.000 2.331 92 L HA 0.544 4.882 4.340 -0.004 0.000 0.275 92 L C -0.004 176.974 176.870 0.180 0.000 1.022 92 L CA -1.010 53.990 54.840 0.266 0.000 0.812 92 L CB 0.776 43.013 42.059 0.297 0.000 1.257 92 L HN 0.753 nan 8.230 nan 0.000 0.435 93 N N 1.244 120.028 118.700 0.141 0.000 2.714 93 N HA -0.175 4.562 4.740 -0.004 0.000 0.253 93 N C -0.898 174.647 175.510 0.058 0.000 1.024 93 N CA 0.314 53.414 53.050 0.083 0.000 0.726 93 N CB -0.857 37.663 38.487 0.055 0.000 0.908 93 N HN 0.508 nan 8.380 nan 0.000 0.542 94 Q N 0.792 120.681 119.800 0.147 0.000 2.421 94 Q HA 0.191 4.529 4.340 -0.004 0.000 0.242 94 Q C -0.190 175.955 176.000 0.243 0.000 1.024 94 Q CA -0.426 55.460 55.803 0.139 0.000 0.891 94 Q CB 0.122 29.055 28.738 0.325 0.000 1.222 94 Q HN 0.444 nan 8.270 nan 0.000 0.483 95 Y N 0.956 121.330 120.300 0.124 0.000 3.108 95 Y HA -0.311 4.237 4.550 -0.004 0.000 0.208 95 Y C 1.328 177.285 175.900 0.094 0.000 1.245 95 Y CA 1.143 59.303 58.100 0.099 0.000 1.171 95 Y CB -1.964 36.553 38.460 0.095 0.000 1.331 95 Y HN 0.930 nan 8.280 nan 0.000 0.534 96 G N -1.902 106.984 108.800 0.143 0.000 2.195 96 G HA2 -0.252 3.705 3.960 -0.004 0.000 0.246 96 G HA3 -0.252 3.705 3.960 -0.004 0.000 0.246 96 G C 0.210 175.147 174.900 0.061 0.000 0.984 96 G CA 0.184 45.340 45.100 0.094 0.000 0.633 96 G HN 0.275 nan 8.290 nan 0.000 0.525 97 K N 0.425 120.872 120.400 0.078 0.000 2.400 97 K HA 0.633 4.951 4.320 -0.004 0.000 0.246 97 K C -1.293 175.248 176.600 -0.098 0.000 0.995 97 K CA -0.803 55.441 56.287 -0.072 0.000 0.840 97 K CB 1.676 34.045 32.500 -0.218 0.000 1.293 97 K HN 0.077 nan 8.250 nan 0.000 0.445 98 D N 0.480 120.758 120.400 -0.203 0.000 2.217 98 D HA 0.396 5.034 4.640 -0.004 0.000 0.248 98 D C -0.832 175.249 176.300 -0.366 0.000 1.008 98 D CA -0.037 53.917 54.000 -0.076 0.000 0.914 98 D CB 0.758 41.625 40.800 0.112 0.000 1.182 98 D HN 0.224 nan 8.370 nan 0.000 0.451 99 Y N 0.498 120.877 120.300 0.132 0.000 2.373 99 Y HA 0.439 4.988 4.550 -0.003 0.000 0.336 99 Y C 0.078 176.041 175.900 0.107 0.000 0.979 99 Y CA -1.019 57.144 58.100 0.105 0.000 1.080 99 Y CB 1.344 39.867 38.460 0.106 0.000 1.190 99 Y HN 0.213 nan 8.280 nan 0.000 0.446 100 I N 0.310 120.970 120.570 0.150 0.000 2.785 100 I HA 0.954 5.122 4.170 -0.004 0.000 0.302 100 I C -1.481 174.727 176.117 0.151 0.000 1.069 100 I CA -0.797 60.544 61.300 0.068 0.000 1.045 100 I CB 2.636 40.342 38.000 -0.491 0.000 1.236 100 I HN 0.641 nan 8.210 nan 0.000 0.429 101 D N 3.603 124.182 120.400 0.298 0.000 2.671 101 D HA 0.570 5.207 4.640 -0.004 0.000 0.273 101 D C -1.366 175.192 176.300 0.431 0.000 1.264 101 D CA -0.630 53.575 54.000 0.342 0.000 0.788 101 D CB 1.638 42.710 40.800 0.453 0.000 1.324 101 D HN 0.615 nan 8.370 nan 0.000 0.424 102 I N 0.378 121.173 120.570 0.376 0.000 2.493 102 I HA 0.556 4.723 4.170 -0.004 0.000 0.298 102 I C -0.558 175.749 176.117 0.316 0.000 0.998 102 I CA -0.842 60.654 61.300 0.326 0.000 1.137 102 I CB 1.950 40.128 38.000 0.296 0.000 1.310 102 I HN 0.413 nan 8.210 nan 0.000 0.445 103 S N 3.494 119.321 115.700 0.212 0.000 2.521 103 S HA 0.425 4.893 4.470 -0.004 0.000 0.295 103 S C -0.199 174.459 174.600 0.097 0.000 1.098 103 S CA -0.659 57.641 58.200 0.167 0.000 0.999 103 S CB 1.050 64.251 63.200 0.001 0.000 1.034 103 S HN 0.687 nan 8.310 nan 0.000 0.483 104 N N 3.610 122.354 118.700 0.072 0.000 2.238 104 N HA 0.307 5.045 4.740 -0.004 0.000 0.222 104 N C 1.024 176.374 175.510 -0.266 0.000 1.133 104 N CA 0.028 53.033 53.050 -0.075 0.000 0.854 104 N CB 0.172 38.596 38.487 -0.105 0.000 1.041 104 N HN 0.581 nan 8.380 nan 0.000 0.510 105 I N 0.558 121.045 120.570 -0.137 0.000 2.454 105 I HA -0.173 3.994 4.170 -0.004 0.000 0.254 105 I C 1.266 177.285 176.117 -0.164 0.000 1.156 105 I CA 1.096 62.315 61.300 -0.135 0.000 1.433 105 I CB 0.130 38.073 38.000 -0.094 0.000 1.082 105 I HN 0.049 nan 8.210 nan 0.000 0.432 106 K N 1.389 121.685 120.400 -0.173 0.000 2.576 106 K HA 0.352 4.670 4.320 -0.004 0.000 0.209 106 K C 0.475 177.001 176.600 -0.123 0.000 1.049 106 K CA 0.303 56.494 56.287 -0.160 0.000 1.140 106 K CB 0.285 32.661 32.500 -0.206 0.000 0.871 106 K HN 0.347 nan 8.250 nan 0.000 0.479 107 G N 1.474 110.179 108.800 -0.159 0.000 2.660 107 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.215 107 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.215 107 G C -1.186 173.820 174.900 0.177 0.000 1.345 107 G CA -0.694 44.398 45.100 -0.014 0.000 0.877 107 G HN 0.210 nan 8.290 nan 0.000 0.549 108 F N 1.630 121.700 119.950 0.199 0.000 2.561 108 F HA 0.648 5.173 4.527 -0.004 0.000 0.313 108 F C 0.687 176.600 175.800 0.188 0.000 1.126 108 F CA -0.162 57.977 58.000 0.231 0.000 0.918 108 F CB 1.767 40.995 39.000 0.381 0.000 1.199 108 F HN 0.695 nan 8.300 nan 0.000 0.444 109 N N 3.005 121.549 118.700 -0.259 0.000 2.529 109 N HA 0.183 4.921 4.740 -0.004 0.000 0.231 109 N C -1.145 174.227 175.510 -0.229 0.000 1.072 109 N CA 0.361 53.355 53.050 -0.094 0.000 0.854 109 N CB 0.918 39.400 38.487 -0.009 0.000 1.465 109 N HN 0.232 nan 8.380 nan 0.000 0.452 110 V N 2.695 122.294 119.914 -0.526 0.000 2.709 110 V HA 0.516 4.634 4.120 -0.004 0.000 0.308 110 V C -2.554 173.331 176.094 -0.350 0.000 1.062 110 V CA -1.715 60.453 62.300 -0.219 0.000 0.901 110 V CB 2.687 34.488 31.823 -0.036 0.000 1.003 110 V HN 0.069 nan 8.190 nan 0.000 0.425 111 P HA 0.350 nan 4.420 nan 0.000 0.272 111 P C -0.987 176.467 177.300 0.257 0.000 1.223 111 P CA -0.218 63.071 63.100 0.314 0.000 0.784 111 P CB 0.755 32.699 31.700 0.407 0.000 0.923 112 M N -0.450 119.302 119.600 0.253 0.000 2.465 112 M HA 0.543 5.021 4.480 -0.004 0.000 0.284 112 M C -1.583 174.820 176.300 0.171 0.000 1.212 112 M CA -0.745 54.675 55.300 0.201 0.000 0.910 112 M CB 2.990 35.713 32.600 0.206 0.000 1.725 112 M HN 0.073 nan 8.290 nan 0.000 0.477 113 D N 2.031 122.501 120.400 0.115 0.000 2.362 113 D HA 0.512 5.150 4.640 -0.004 0.000 0.247 113 D C -2.069 174.348 176.300 0.196 0.000 1.050 113 D CA -0.195 53.890 54.000 0.141 0.000 0.839 113 D CB 2.289 43.147 40.800 0.096 0.000 1.283 113 D HN 0.608 nan 8.370 nan 0.000 0.477 114 F N 2.784 122.761 119.950 0.045 0.000 2.577 114 F HA 0.422 4.946 4.527 -0.004 0.000 0.344 114 F C -1.402 174.437 175.800 0.066 0.000 1.145 114 F CA -0.994 57.036 58.000 0.049 0.000 0.996 114 F CB 1.029 40.078 39.000 0.081 0.000 1.248 114 F HN 0.096 nan 8.300 nan 0.000 0.447 115 S N 6.940 122.778 115.700 0.230 0.000 2.548 115 S HA 0.637 5.104 4.470 -0.004 0.000 0.286 115 S C -2.850 171.790 174.600 0.066 0.000 1.098 115 S CA -1.304 56.927 58.200 0.053 0.000 0.930 115 S CB 2.861 66.084 63.200 0.038 0.000 1.070 115 S HN 0.399 nan 8.310 nan 0.000 0.480 116 P HA 0.178 nan 4.420 nan 0.000 0.275 116 P C 0.311 177.481 177.300 -0.217 0.000 1.228 116 P CA -0.204 62.749 63.100 -0.245 0.000 0.786 116 P CB 0.448 31.987 31.700 -0.268 0.000 0.927 117 T N -2.679 111.694 114.554 -0.303 0.000 3.054 117 T HA 0.143 4.491 4.350 -0.004 0.000 0.255 117 T C 0.721 175.296 174.700 -0.208 0.000 1.035 117 T CA 0.030 62.007 62.100 -0.205 0.000 0.941 117 T CB -0.624 68.133 68.868 -0.184 0.000 1.026 117 T HN 0.543 nan 8.240 nan 0.000 0.533 118 T N -0.506 113.888 114.554 -0.267 0.000 2.927 118 T HA 0.653 5.000 4.350 -0.004 0.000 0.286 118 T C -0.168 174.421 174.700 -0.184 0.000 1.040 118 T CA -1.246 60.723 62.100 -0.219 0.000 1.010 118 T CB 1.787 70.502 68.868 -0.256 0.000 1.177 118 T HN 0.160 nan 8.240 nan 0.000 0.546 119 R N -0.501 119.914 120.500 -0.142 0.000 2.637 119 R HA 0.521 4.859 4.340 -0.004 0.000 0.269 119 R C 1.231 177.464 176.300 -0.111 0.000 1.089 119 R CA 0.362 56.396 56.100 -0.110 0.000 1.177 119 R CB 0.224 30.474 30.300 -0.084 0.000 1.091 119 R HN 1.172 nan 8.270 nan 0.000 0.540 120 G N -0.586 108.161 108.800 -0.088 0.000 2.192 120 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.193 120 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.193 120 G C -0.131 174.726 174.900 -0.072 0.000 0.999 120 G CA -0.257 44.797 45.100 -0.076 0.000 0.659 120 G HN 0.877 nan 8.290 nan 0.000 0.503 121 c N -1.096 117.457 118.600 -0.077 0.000 3.306 121 c HA 0.890 5.458 4.570 -0.004 0.000 0.335 121 c C 0.023 174.076 174.090 -0.061 0.000 1.382 121 c CA -0.650 55.640 56.329 -0.065 0.000 1.254 121 c CB 1.076 43.544 42.510 -0.070 0.000 1.555 121 c HN 1.169 nan 8.230 nan 0.000 0.463 122 R N 1.512 121.983 120.500 -0.047 0.000 2.607 122 R HA 0.802 5.140 4.340 -0.004 0.000 0.261 122 R C 0.226 176.498 176.300 -0.046 0.000 1.051 122 R CA 0.204 56.281 56.100 -0.039 0.000 1.110 122 R CB 0.756 31.042 30.300 -0.024 0.000 1.158 122 R HN 1.268 nan 8.270 nan 0.000 0.543 123 G N -0.106 108.675 108.800 -0.032 0.000 2.531 123 G HA2 0.504 4.462 3.960 -0.004 0.000 0.313 123 G HA3 0.504 4.462 3.960 -0.004 0.000 0.313 123 G C -0.617 174.282 174.900 -0.001 0.000 1.238 123 G CA -0.626 44.455 45.100 -0.031 0.000 0.994 123 G HN 0.619 nan 8.290 nan 0.000 0.493 124 V N -2.394 117.538 119.914 0.030 0.000 2.914 124 V HA 0.912 5.029 4.120 -0.004 0.000 0.314 124 V C -0.466 175.708 176.094 0.133 0.000 1.084 124 V CA -1.318 61.029 62.300 0.079 0.000 0.963 124 V CB 1.914 33.796 31.823 0.098 0.000 1.025 124 V HN 0.936 nan 8.190 nan 0.000 0.432 125 R N 1.593 122.169 120.500 0.126 0.000 2.604 125 R HA 0.724 5.061 4.340 -0.004 0.000 0.281 125 R C -1.897 174.498 176.300 0.158 0.000 1.020 125 R CA -0.366 55.821 56.100 0.145 0.000 0.899 125 R CB 1.980 32.346 30.300 0.110 0.000 1.205 125 R HN 1.057 nan 8.270 nan 0.000 0.450 126 c N 4.137 122.862 118.600 0.208 0.000 2.534 126 c HA 0.724 5.292 4.570 -0.004 0.000 0.309 126 c C 0.328 174.604 174.090 0.309 0.000 1.072 126 c CA -0.007 56.470 56.329 0.247 0.000 1.441 126 c CB 0.166 42.870 42.510 0.325 0.000 1.906 126 c HN 0.876 nan 8.230 nan 0.000 0.429 127 A N 3.630 126.581 122.820 0.217 0.000 2.545 127 A HA 0.716 5.034 4.320 -0.004 0.000 0.263 127 A C 1.028 178.713 177.584 0.169 0.000 1.202 127 A CA 0.604 52.776 52.037 0.224 0.000 0.959 127 A CB -0.122 18.975 19.000 0.161 0.000 1.124 127 A HN 1.240 nan 8.150 nan 0.000 0.543 128 A N 0.037 122.909 122.820 0.086 0.000 2.346 128 A HA 0.406 4.724 4.320 -0.004 0.000 0.252 128 A C 0.127 177.688 177.584 -0.040 0.000 1.089 128 A CA 0.064 52.098 52.037 -0.004 0.000 0.797 128 A CB 0.060 19.009 19.000 -0.085 0.000 1.047 128 A HN 0.170 nan 8.150 nan 0.000 0.494 129 D N 1.010 121.390 120.400 -0.033 0.000 2.688 129 D HA 0.202 4.840 4.640 -0.004 0.000 0.228 129 D C 0.936 177.174 176.300 -0.103 0.000 1.116 129 D CA 0.063 54.059 54.000 -0.006 0.000 1.023 129 D CB -0.667 40.158 40.800 0.043 0.000 1.100 129 D HN 0.418 nan 8.370 nan 0.000 0.487 130 I N 0.569 120.909 120.570 -0.384 0.000 2.286 130 I HA -0.247 3.921 4.170 -0.004 0.000 0.248 130 I C 2.119 178.196 176.117 -0.066 0.000 1.115 130 I CA 0.468 61.513 61.300 -0.425 0.000 1.392 130 I CB 0.177 37.511 38.000 -1.109 0.000 1.065 130 I HN 0.190 nan 8.210 nan 0.000 0.418 131 V N 0.877 120.817 119.914 0.044 0.000 2.307 131 V HA -0.204 3.913 4.120 -0.004 0.000 0.245 131 V C 2.602 178.746 176.094 0.084 0.000 1.045 131 V CA 2.160 64.554 62.300 0.156 0.000 1.024 131 V CB -1.393 30.573 31.823 0.238 0.000 0.651 131 V HN 0.558 nan 8.190 nan 0.000 0.449 132 G N -0.894 107.950 108.800 0.074 0.000 2.422 132 G HA2 -0.209 3.748 3.960 -0.004 0.000 0.218 132 G HA3 -0.209 3.748 3.960 -0.004 0.000 0.218 132 G C 1.403 176.324 174.900 0.035 0.000 1.146 132 G CA 0.502 45.632 45.100 0.051 0.000 0.769 132 G HN 0.501 nan 8.290 nan 0.000 0.547 133 Q N -0.643 119.193 119.800 0.060 0.000 2.319 133 Q HA 0.104 4.442 4.340 -0.004 0.000 0.202 133 Q C 0.933 176.919 176.000 -0.023 0.000 0.896 133 Q CA -0.361 55.490 55.803 0.081 0.000 0.942 133 Q CB -0.249 28.593 28.738 0.174 0.000 1.083 133 Q HN 0.384 nan 8.270 nan 0.000 0.510 134 c N 3.872 122.422 118.600 -0.082 0.000 2.538 134 c HA 0.066 4.633 4.570 -0.004 0.000 0.408 134 c C -1.894 171.917 174.090 -0.465 0.000 1.421 134 c CA -1.101 54.995 56.329 -0.388 0.000 1.642 134 c CB -0.160 42.267 42.510 -0.139 0.000 2.553 134 c HN 0.193 nan 8.230 nan 0.000 0.604 135 P HA 0.123 nan 4.420 nan 0.000 0.266 135 P C 0.348 177.540 177.300 -0.180 0.000 1.195 135 P CA 0.634 63.516 63.100 -0.362 0.000 0.768 135 P CB 0.471 32.000 31.700 -0.285 0.000 0.838 136 A N 4.462 127.225 122.820 -0.094 0.000 1.903 136 A HA -0.277 4.041 4.320 -0.004 0.000 0.219 136 A C 1.776 179.336 177.584 -0.039 0.000 1.191 136 A CA 1.802 53.808 52.037 -0.052 0.000 0.638 136 A CB -1.010 17.977 19.000 -0.021 0.000 0.823 136 A HN 0.560 nan 8.150 nan 0.000 0.451 137 K N -0.766 119.638 120.400 0.006 0.000 2.365 137 K HA 0.126 4.444 4.320 -0.004 0.000 0.199 137 K C 1.242 177.769 176.600 -0.122 0.000 1.045 137 K CA 0.691 56.988 56.287 0.017 0.000 0.962 137 K CB -0.145 32.484 32.500 0.215 0.000 0.759 137 K HN 0.503 nan 8.250 nan 0.000 0.469 138 L N 0.423 121.556 121.223 -0.151 0.000 2.616 138 L HA 0.085 4.423 4.340 -0.004 0.000 0.229 138 L C 0.131 176.939 176.870 -0.103 0.000 1.110 138 L CA -0.045 54.686 54.840 -0.182 0.000 0.884 138 L CB 0.115 42.068 42.059 -0.177 0.000 1.115 138 L HN -0.031 nan 8.230 nan 0.000 0.481 139 K N 1.884 122.230 120.400 -0.090 0.000 2.451 139 K HA 0.236 4.554 4.320 -0.004 0.000 0.280 139 K C 0.218 176.791 176.600 -0.045 0.000 1.020 139 K CA -0.233 56.024 56.287 -0.051 0.000 1.008 139 K CB 0.855 33.326 32.500 -0.048 0.000 0.917 139 K HN 0.045 nan 8.250 nan 0.000 0.478 140 A N 5.582 128.393 122.820 -0.016 0.000 2.269 140 A HA 0.286 4.604 4.320 -0.004 0.000 0.302 140 A C -1.801 175.771 177.584 -0.021 0.000 1.266 140 A CA -1.555 50.469 52.037 -0.023 0.000 0.894 140 A CB 0.473 19.471 19.000 -0.002 0.000 1.147 140 A HN 0.511 nan 8.150 nan 0.000 0.537 141 P HA -0.107 nan 4.420 nan 0.000 0.218 141 P C 1.530 178.814 177.300 -0.027 0.000 1.148 141 P CA 1.720 64.802 63.100 -0.030 0.000 0.822 141 P CB 0.285 31.963 31.700 -0.035 0.000 0.784 142 G N -1.463 107.321 108.800 -0.028 0.000 2.744 142 G HA2 0.332 4.290 3.960 -0.004 0.000 0.211 142 G HA3 0.332 4.290 3.960 -0.004 0.000 0.211 142 G C 0.552 175.439 174.900 -0.021 0.000 1.143 142 G CA 0.460 45.543 45.100 -0.028 0.000 0.788 142 G HN 0.595 nan 8.290 nan 0.000 0.534 143 G N -2.141 106.654 108.800 -0.009 0.000 2.697 143 G HA2 0.543 4.500 3.960 -0.004 0.000 0.684 143 G HA3 0.543 4.500 3.960 -0.004 0.000 0.684 143 G C 0.194 175.116 174.900 0.036 0.000 1.274 143 G CA -0.037 45.066 45.100 0.003 0.000 0.806 143 G HN 2.049 nan 8.290 nan 0.000 0.644 144 G N -1.225 107.620 108.800 0.075 0.000 2.685 144 G HA2 0.306 4.264 3.960 -0.004 0.000 0.387 144 G HA3 0.306 4.264 3.960 -0.004 0.000 0.387 144 G C 0.142 175.140 174.900 0.163 0.000 1.324 144 G CA 0.448 45.637 45.100 0.148 0.000 0.878 144 G HN 2.466 nan 8.290 nan 0.000 0.527 145 c N 1.634 120.391 118.600 0.262 0.000 2.316 145 c HA 0.645 5.213 4.570 -0.004 0.000 0.324 145 c C 0.317 174.595 174.090 0.314 0.000 1.226 145 c CA -1.301 55.185 56.329 0.262 0.000 1.450 145 c CB -0.675 42.035 42.510 0.333 0.000 2.123 145 c HN 0.705 nan 8.230 nan 0.000 0.454 146 N N 3.704 122.500 118.700 0.161 0.000 2.453 146 N HA 0.139 4.877 4.740 -0.004 0.000 0.253 146 N C -0.062 175.553 175.510 0.175 0.000 1.252 146 N CA 0.360 53.467 53.050 0.095 0.000 0.917 146 N CB 0.882 39.342 38.487 -0.045 0.000 1.117 146 N HN 0.780 nan 8.380 nan 0.000 0.442 147 D N -0.505 119.916 120.400 0.035 0.000 2.358 147 D HA 0.110 4.747 4.640 -0.004 0.000 0.244 147 D C 0.545 176.793 176.300 -0.086 0.000 1.163 147 D CA -0.503 53.474 54.000 -0.038 0.000 0.945 147 D CB 0.894 41.605 40.800 -0.150 0.000 1.152 147 D HN 0.404 nan 8.370 nan 0.000 0.451 148 A N 1.151 123.892 122.820 -0.132 0.000 1.969 148 A HA -0.134 4.184 4.320 -0.004 0.000 0.218 148 A C 2.361 179.874 177.584 -0.118 0.000 1.169 148 A CA 1.245 53.073 52.037 -0.349 0.000 0.635 148 A CB -1.007 17.475 19.000 -0.862 0.000 0.810 148 A HN 0.781 nan 8.150 nan 0.000 0.445 149 c N -0.934 117.681 118.600 0.025 0.000 2.432 149 c HA -0.103 4.465 4.570 -0.004 0.000 0.277 149 c C 2.869 176.991 174.090 0.053 0.000 1.249 149 c CA 2.066 58.483 56.329 0.147 0.000 1.725 149 c CB -1.481 41.104 42.510 0.125 0.000 2.028 149 c HN 0.582 nan 8.230 nan 0.000 0.477 150 T N 0.624 115.161 114.554 -0.029 0.000 2.720 150 T HA -0.157 4.191 4.350 -0.004 0.000 0.268 150 T C 1.755 176.375 174.700 -0.134 0.000 1.037 150 T CA 2.086 64.144 62.100 -0.070 0.000 1.144 150 T CB -0.294 68.523 68.868 -0.084 0.000 0.864 150 T HN 0.486 nan 8.240 nan 0.000 0.444 151 V N -0.107 119.657 119.914 -0.250 0.000 2.323 151 V HA 0.001 4.118 4.120 -0.004 0.000 0.244 151 V C 1.822 177.578 176.094 -0.563 0.000 1.041 151 V CA 1.556 63.537 62.300 -0.531 0.000 1.025 151 V CB -0.490 30.785 31.823 -0.913 0.000 0.656 151 V HN 0.420 nan 8.190 nan 0.000 0.451 152 F N -1.530 118.429 119.950 0.016 0.000 2.694 152 F HA 0.313 4.838 4.527 -0.004 0.000 0.292 152 F C 1.093 176.976 175.800 0.139 0.000 1.121 152 F CA -0.414 57.657 58.000 0.119 0.000 1.352 152 F CB 0.049 39.216 39.000 0.278 0.000 1.107 152 F HN -0.027 nan 8.300 nan 0.000 0.597 153 Q N 1.626 121.590 119.800 0.273 0.000 2.463 153 Q HA -0.174 4.163 4.340 -0.004 0.000 0.299 153 Q C 0.111 176.217 176.000 0.176 0.000 1.353 153 Q CA 1.146 57.056 55.803 0.178 0.000 0.828 153 Q CB -2.417 26.381 28.738 0.100 0.000 1.157 153 Q HN 0.523 nan 8.270 nan 0.000 0.436 154 T N -5.053 109.632 114.554 0.217 0.000 2.945 154 T HA 0.506 4.854 4.350 -0.004 0.000 0.286 154 T C 1.083 175.810 174.700 0.044 0.000 1.025 154 T CA -0.046 62.102 62.100 0.080 0.000 1.039 154 T CB 2.110 70.946 68.868 -0.053 0.000 1.068 154 T HN 0.066 nan 8.240 nan 0.000 0.497 155 S N -0.027 115.673 115.700 0.001 0.000 2.383 155 S HA -0.177 4.291 4.470 -0.004 0.000 0.229 155 S C 1.834 176.427 174.600 -0.012 0.000 1.030 155 S CA 1.915 60.117 58.200 0.003 0.000 1.002 155 S CB -0.667 62.528 63.200 -0.008 0.000 0.829 155 S HN 0.861 nan 8.310 nan 0.000 0.467 156 E N -0.194 119.943 120.200 -0.104 0.000 2.072 156 E HA -0.092 4.256 4.350 -0.004 0.000 0.191 156 E C 1.569 178.144 176.600 -0.042 0.000 0.985 156 E CA 1.550 57.863 56.400 -0.144 0.000 0.801 156 E CB -0.392 29.119 29.700 -0.315 0.000 0.750 156 E HN 0.708 nan 8.360 nan 0.000 0.452 157 Y N -1.005 119.352 120.300 0.094 0.000 2.337 157 Y HA -0.013 4.535 4.550 -0.004 0.000 0.293 157 Y C 2.326 178.296 175.900 0.116 0.000 1.123 157 Y CA 0.464 58.640 58.100 0.126 0.000 1.201 157 Y CB -0.424 38.137 38.460 0.168 0.000 1.011 157 Y HN 0.190 nan 8.280 nan 0.000 0.545 158 c N -2.477 116.261 118.600 0.230 0.000 2.673 158 c HA 0.194 4.762 4.570 -0.004 0.000 0.264 158 c C 1.533 175.690 174.090 0.112 0.000 1.304 158 c CA -0.490 55.929 56.329 0.150 0.000 1.727 158 c CB -1.402 41.176 42.510 0.113 0.000 1.932 158 c HN 0.694 nan 8.230 nan 0.000 0.563 159 c N 2.143 120.814 118.600 0.117 0.000 4.235 159 c HA -0.204 4.364 4.570 -0.004 0.000 0.301 159 c C 1.762 175.888 174.090 0.061 0.000 1.409 159 c CA 0.999 57.388 56.329 0.099 0.000 2.024 159 c CB -2.762 39.825 42.510 0.128 0.000 1.286 159 c HN 0.778 nan 8.230 nan 0.000 0.746 160 T N 0.158 114.741 114.554 0.049 0.000 2.759 160 T HA -0.195 4.153 4.350 -0.004 0.000 0.269 160 T C 1.648 176.363 174.700 0.025 0.000 1.042 160 T CA 2.395 64.514 62.100 0.033 0.000 1.140 160 T CB -0.208 68.677 68.868 0.029 0.000 0.864 160 T HN 0.982 nan 8.240 nan 0.000 0.455 161 T N -1.565 113.004 114.554 0.025 0.000 3.081 161 T HA 0.420 4.768 4.350 -0.004 0.000 0.250 161 T C 1.808 176.522 174.700 0.023 0.000 1.100 161 T CA 0.705 62.817 62.100 0.020 0.000 1.038 161 T CB -0.012 68.865 68.868 0.016 0.000 0.962 161 T HN 0.527 nan 8.240 nan 0.000 0.516 162 G N 1.616 110.435 108.800 0.031 0.000 2.159 162 G HA2 -0.268 3.690 3.960 -0.004 0.000 0.256 162 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.256 162 G C -0.015 174.912 174.900 0.045 0.000 0.977 162 G CA 0.319 45.439 45.100 0.034 0.000 0.652 162 G HN 0.848 nan 8.290 nan 0.000 0.531 163 K N 0.366 120.794 120.400 0.046 0.000 2.527 163 K HA 0.585 4.903 4.320 -0.004 0.000 0.240 163 K C 0.110 176.746 176.600 0.060 0.000 0.989 163 K CA -0.199 56.118 56.287 0.049 0.000 0.985 163 K CB 0.336 32.854 32.500 0.029 0.000 1.221 163 K HN 0.757 nan 8.250 nan 0.000 0.458 164 c N 0.114 118.775 118.600 0.101 0.000 3.241 164 c HA 0.950 5.518 4.570 -0.004 0.000 0.312 164 c C 0.256 174.433 174.090 0.145 0.000 1.350 164 c CA -0.683 55.711 56.329 0.108 0.000 1.415 164 c CB 0.925 43.526 42.510 0.153 0.000 1.770 164 c HN 0.809 nan 8.230 nan 0.000 0.466 165 G N 0.238 109.062 108.800 0.039 0.000 2.788 165 G HA2 0.874 4.832 3.960 -0.004 0.000 0.293 165 G HA3 0.874 4.832 3.960 -0.004 0.000 0.293 165 G C -3.052 171.594 174.900 -0.423 0.000 1.305 165 G CA -1.375 43.698 45.100 -0.044 0.000 1.005 165 G HN 0.789 nan 8.290 nan 0.000 0.496 166 P HA 0.263 nan 4.420 nan 0.000 0.270 166 P C -0.082 177.051 177.300 -0.278 0.000 1.223 166 P CA 0.140 62.813 63.100 -0.712 0.000 0.785 166 P CB 1.107 32.608 31.700 -0.330 0.000 0.923 167 T N -3.690 110.776 114.554 -0.147 0.000 2.838 167 T HA 0.260 4.607 4.350 -0.004 0.000 0.292 167 T C 1.013 175.716 174.700 0.006 0.000 1.113 167 T CA -0.664 61.439 62.100 0.006 0.000 1.008 167 T CB 1.591 70.603 68.868 0.240 0.000 1.259 167 T HN 0.399 nan 8.240 nan 0.000 0.520 168 E N -0.530 119.625 120.200 -0.075 0.000 2.118 168 E HA -0.182 4.166 4.350 -0.004 0.000 0.195 168 E C 1.081 177.641 176.600 -0.068 0.000 0.992 168 E CA 1.584 57.895 56.400 -0.149 0.000 0.804 168 E CB -0.236 29.271 29.700 -0.321 0.000 0.741 168 E HN 0.705 nan 8.360 nan 0.000 0.458 169 Y N 0.405 120.774 120.300 0.114 0.000 2.184 169 Y HA -0.157 4.391 4.550 -0.004 0.000 0.290 169 Y C 2.903 179.010 175.900 0.345 0.000 1.129 169 Y CA 1.280 59.481 58.100 0.169 0.000 1.144 169 Y CB -0.848 37.650 38.460 0.064 0.000 0.995 169 Y HN 0.163 nan 8.280 nan 0.000 0.513 170 S N 0.407 116.357 115.700 0.416 0.000 2.382 170 S HA -0.199 4.269 4.470 -0.004 0.000 0.228 170 S C 1.977 176.786 174.600 0.348 0.000 1.027 170 S CA 1.086 59.530 58.200 0.407 0.000 0.991 170 S CB -0.452 62.882 63.200 0.222 0.000 0.823 170 S HN 0.419 nan 8.310 nan 0.000 0.469 171 R N -0.288 120.343 120.500 0.218 0.000 2.148 171 R HA 0.050 4.388 4.340 -0.004 0.000 0.227 171 R C 2.087 178.479 176.300 0.153 0.000 1.103 171 R CA 1.330 57.519 56.100 0.149 0.000 0.983 171 R CB -0.514 29.833 30.300 0.079 0.000 0.874 171 R HN 0.599 nan 8.270 nan 0.000 0.451 172 F N 0.753 120.740 119.950 0.061 0.000 2.075 172 F HA -0.183 4.341 4.527 -0.003 0.000 0.297 172 F C 1.593 177.348 175.800 -0.075 0.000 1.113 172 F CA 1.401 59.368 58.000 -0.055 0.000 1.218 172 F CB -0.425 38.484 39.000 -0.152 0.000 0.984 172 F HN -0.174 nan 8.300 nan 0.000 0.472 173 F N 0.756 120.597 119.950 -0.182 0.000 2.171 173 F HA -0.116 4.409 4.527 -0.004 0.000 0.300 173 F C 2.396 178.075 175.800 -0.202 0.000 1.090 173 F CA 1.715 59.535 58.000 -0.299 0.000 1.293 173 F CB -0.783 38.232 39.000 0.026 0.000 1.013 173 F HN -0.064 nan 8.300 nan 0.000 0.486 174 K N 0.670 121.141 120.400 0.118 0.000 2.148 174 K HA -0.124 4.194 4.320 -0.004 0.000 0.204 174 K C 2.167 178.758 176.600 -0.016 0.000 1.050 174 K CA 1.029 57.359 56.287 0.072 0.000 0.942 174 K CB -0.226 32.343 32.500 0.116 0.000 0.724 174 K HN 0.083 nan 8.250 nan 0.000 0.446 175 R N -0.225 120.234 120.500 -0.068 0.000 2.066 175 R HA -0.039 4.299 4.340 -0.004 0.000 0.232 175 R C 1.814 178.032 176.300 -0.137 0.000 1.131 175 R CA 1.205 57.254 56.100 -0.085 0.000 0.955 175 R CB -0.170 30.087 30.300 -0.072 0.000 0.851 175 R HN 0.153 nan 8.270 nan 0.000 0.432 176 L N -0.166 120.891 121.223 -0.277 0.000 2.109 176 L HA -0.049 4.289 4.340 -0.004 0.000 0.207 176 L C 0.538 177.318 176.870 -0.148 0.000 1.086 176 L CA 0.928 55.603 54.840 -0.276 0.000 0.760 176 L CB -0.098 41.644 42.059 -0.529 0.000 0.910 176 L HN 0.331 nan 8.230 nan 0.000 0.437 177 c N 0.111 118.652 118.600 -0.099 0.000 3.164 177 c HA 0.260 4.828 4.570 -0.004 0.000 0.250 177 c C -1.108 172.994 174.090 0.020 0.000 1.151 177 c CA -0.772 55.555 56.329 -0.003 0.000 1.449 177 c CB 0.812 43.360 42.510 0.062 0.000 1.825 177 c HN 0.136 nan 8.230 nan 0.000 0.478 178 P HA -0.076 nan 4.420 nan 0.000 0.222 178 P C 0.677 177.973 177.300 -0.007 0.000 1.147 178 P CA 1.531 64.631 63.100 0.001 0.000 0.790 178 P CB 0.218 31.916 31.700 -0.004 0.000 0.780 179 D N -1.260 119.149 120.400 0.014 0.000 2.342 179 D HA 0.254 4.892 4.640 -0.004 0.000 0.221 179 D C 0.510 176.827 176.300 0.027 0.000 1.101 179 D CA 0.162 54.167 54.000 0.008 0.000 0.837 179 D CB 0.094 40.913 40.800 0.031 0.000 0.938 179 D HN 0.081 nan 8.370 nan 0.000 0.508 180 A N -0.084 122.764 122.820 0.045 0.000 2.374 180 A HA 0.565 4.883 4.320 -0.004 0.000 0.317 180 A C -0.603 177.016 177.584 0.058 0.000 1.094 180 A CA -0.640 51.464 52.037 0.112 0.000 0.765 180 A CB 0.876 19.991 19.000 0.192 0.000 1.268 180 A HN -0.051 nan 8.150 nan 0.000 0.438 181 F N 1.566 121.542 119.950 0.044 0.000 2.578 181 F HA 0.133 4.658 4.527 -0.004 0.000 0.376 181 F C 1.812 177.625 175.800 0.021 0.000 1.085 181 F CA 1.447 59.449 58.000 0.005 0.000 1.260 181 F CB 0.966 39.944 39.000 -0.037 0.000 1.095 181 F HN 0.637 nan 8.300 nan 0.000 0.573 182 S N 2.564 118.393 115.700 0.216 0.000 2.505 182 S HA 0.192 4.660 4.470 -0.004 0.000 0.216 182 S C -0.423 174.374 174.600 0.328 0.000 1.018 182 S CA -0.001 58.345 58.200 0.243 0.000 0.911 182 S CB -0.159 63.237 63.200 0.326 0.000 0.818 182 S HN 0.629 nan 8.310 nan 0.000 0.497 183 Y N -2.815 117.572 120.300 0.145 0.000 2.689 183 Y HA 0.689 5.236 4.550 -0.004 0.000 0.333 183 Y C 0.577 176.568 175.900 0.152 0.000 1.208 183 Y CA -1.554 56.623 58.100 0.127 0.000 1.055 183 Y CB 0.583 39.132 38.460 0.148 0.000 1.304 183 Y HN -0.258 nan 8.280 nan 0.000 0.455 184 V N 1.207 121.158 119.914 0.062 0.000 2.332 184 V HA -0.249 3.869 4.120 -0.004 0.000 0.248 184 V C 1.591 177.584 176.094 -0.167 0.000 1.055 184 V CA 2.347 64.619 62.300 -0.047 0.000 1.038 184 V CB -0.558 31.281 31.823 0.027 0.000 0.651 184 V HN 0.772 nan 8.190 nan 0.000 0.450 185 L N 0.005 121.015 121.223 -0.355 0.000 2.728 185 L HA 0.242 4.580 4.340 -0.004 0.000 0.235 185 L C 0.447 176.943 176.870 -0.623 0.000 1.197 185 L CA -0.326 54.326 54.840 -0.313 0.000 0.992 185 L CB -0.218 41.839 42.059 -0.004 0.000 1.263 185 L HN 0.264 nan 8.230 nan 0.000 0.484 186 D N 2.047 121.872 120.400 -0.958 0.000 2.419 186 D HA -0.076 4.562 4.640 -0.004 0.000 0.236 186 D C 0.378 176.542 176.300 -0.225 0.000 1.165 186 D CA 0.196 53.821 54.000 -0.626 0.000 0.882 186 D CB 0.839 41.421 40.800 -0.363 0.000 1.201 186 D HN -0.034 nan 8.370 nan 0.000 0.443 187 K N 3.478 123.797 120.400 -0.136 0.000 2.453 187 K HA 0.071 4.389 4.320 -0.004 0.000 0.280 187 K C -2.232 174.221 176.600 -0.244 0.000 1.045 187 K CA -1.005 55.217 56.287 -0.109 0.000 1.059 187 K CB 0.227 32.692 32.500 -0.058 0.000 0.901 187 K HN 0.196 nan 8.250 nan 0.000 0.475 188 P HA -0.031 nan 4.420 nan 0.000 0.265 188 P C -0.380 176.720 177.300 -0.333 0.000 1.193 188 P CA 0.081 63.026 63.100 -0.260 0.000 0.765 188 P CB 0.681 32.435 31.700 0.091 0.000 0.823 189 T N -2.026 112.188 114.554 -0.567 0.000 3.266 189 T HA 0.142 4.490 4.350 -0.004 0.000 0.278 189 T C 0.313 175.003 174.700 -0.016 0.000 1.010 189 T CA -0.389 61.555 62.100 -0.260 0.000 0.909 189 T CB -0.850 67.832 68.868 -0.310 0.000 1.122 189 T HN 0.171 nan 8.240 nan 0.000 0.536 190 T N 2.530 117.161 114.554 0.128 0.000 2.901 190 T HA 0.404 4.752 4.350 -0.004 0.000 0.301 190 T C 0.163 174.959 174.700 0.160 0.000 1.012 190 T CA -0.269 61.976 62.100 0.242 0.000 1.135 190 T CB 1.150 70.209 68.868 0.319 0.000 0.936 190 T HN 0.165 nan 8.240 nan 0.000 0.539 191 V N 3.843 123.833 119.914 0.127 0.000 2.427 191 V HA 0.313 4.431 4.120 -0.004 0.000 0.286 191 V C 0.575 176.694 176.094 0.042 0.000 1.034 191 V CA -0.756 61.580 62.300 0.059 0.000 0.893 191 V CB 1.789 33.609 31.823 -0.006 0.000 0.982 191 V HN 0.961 nan 8.190 nan 0.000 0.452 192 T N 4.246 118.796 114.554 -0.006 0.000 2.743 192 T HA 0.370 4.718 4.350 -0.004 0.000 0.293 192 T C -0.178 174.419 174.700 -0.172 0.000 0.945 192 T CA -0.149 61.839 62.100 -0.187 0.000 1.030 192 T CB 0.377 69.179 68.868 -0.111 0.000 0.912 192 T HN 0.730 nan 8.240 nan 0.000 0.483 193 c N 5.136 123.606 118.600 -0.218 0.000 2.562 193 c HA 0.595 5.163 4.570 -0.004 0.000 0.332 193 c C -2.190 171.816 174.090 -0.139 0.000 1.201 193 c CA -1.885 54.368 56.329 -0.127 0.000 1.803 193 c CB 1.361 43.851 42.510 -0.033 0.000 2.328 193 c HN 0.595 nan 8.230 nan 0.000 0.500 194 P HA 0.144 nan 4.420 nan 0.000 0.266 194 P C 0.046 177.302 177.300 -0.073 0.000 1.193 194 P CA 0.589 63.636 63.100 -0.089 0.000 0.770 194 P CB 0.263 31.910 31.700 -0.088 0.000 0.836 195 G N 1.268 110.040 108.800 -0.046 0.000 2.414 195 G HA2 0.201 4.159 3.960 -0.004 0.000 0.236 195 G HA3 0.201 4.159 3.960 -0.004 0.000 0.236 195 G C 0.158 175.047 174.900 -0.019 0.000 1.293 195 G CA -0.006 45.087 45.100 -0.011 0.000 0.869 195 G HN 0.557 nan 8.290 nan 0.000 0.556 196 S N -0.211 115.495 115.700 0.009 0.000 3.672 196 S HA -0.192 4.276 4.470 -0.004 0.000 0.319 196 S C 1.043 175.586 174.600 -0.096 0.000 1.151 196 S CA 0.724 58.916 58.200 -0.014 0.000 0.911 196 S CB -1.705 61.484 63.200 -0.019 0.000 0.939 196 S HN 0.929 nan 8.310 nan 0.000 0.524 197 S N 2.068 117.678 115.700 -0.151 0.000 2.600 197 S HA 0.404 4.872 4.470 -0.004 0.000 0.265 197 S C 0.631 174.862 174.600 -0.615 0.000 1.325 197 S CA -0.517 57.441 58.200 -0.403 0.000 1.002 197 S CB 0.386 63.256 63.200 -0.549 0.000 0.921 197 S HN 0.498 nan 8.310 nan 0.000 0.554 198 N N -0.251 117.979 118.700 -0.783 0.000 2.402 198 N HA 0.591 5.328 4.740 -0.004 0.000 0.294 198 N C -1.476 173.368 175.510 -1.110 0.000 1.203 198 N CA -0.331 52.254 53.050 -0.775 0.000 0.838 198 N CB 1.073 39.321 38.487 -0.398 0.000 1.306 198 N HN 0.510 nan 8.380 nan 0.000 0.510 199 Y N -0.672 119.302 120.300 -0.544 0.000 2.615 199 Y HA 0.490 5.038 4.550 -0.003 0.000 0.341 199 Y C -0.031 175.718 175.900 -0.251 0.000 1.089 199 Y CA -0.991 56.846 58.100 -0.437 0.000 1.049 199 Y CB 1.993 40.084 38.460 -0.614 0.000 1.296 199 Y HN 0.251 nan 8.280 nan 0.000 0.470 200 R N 1.044 121.604 120.500 0.100 0.000 2.575 200 R HA 0.781 5.119 4.340 -0.004 0.000 0.293 200 R C -2.341 174.038 176.300 0.131 0.000 0.983 200 R CA -0.646 55.492 56.100 0.064 0.000 0.887 200 R CB 1.628 31.933 30.300 0.007 0.000 1.184 200 R HN 0.571 nan 8.270 nan 0.000 0.445 201 V N 3.749 123.662 119.914 -0.001 0.000 2.370 201 V HA 0.366 4.484 4.120 -0.004 0.000 0.283 201 V C -0.347 175.546 176.094 -0.336 0.000 1.023 201 V CA -0.440 61.760 62.300 -0.167 0.000 0.857 201 V CB 1.745 33.357 31.823 -0.351 0.000 0.985 201 V HN 0.799 nan 8.190 nan 0.000 0.443 202 T N 5.941 120.336 114.554 -0.266 0.000 2.770 202 T HA 0.588 4.935 4.350 -0.004 0.000 0.283 202 T C -0.470 174.083 174.700 -0.244 0.000 0.988 202 T CA -0.186 61.771 62.100 -0.239 0.000 0.957 202 T CB 0.463 69.294 68.868 -0.063 0.000 0.930 202 T HN 0.248 nan 8.240 nan 0.000 0.443 203 F N 1.053 121.019 119.950 0.028 0.000 2.412 203 F HA 0.325 4.850 4.527 -0.003 0.000 0.348 203 F C 1.283 177.081 175.800 -0.003 0.000 1.102 203 F CA -1.326 56.683 58.000 0.015 0.000 1.196 203 F CB -0.003 38.992 39.000 -0.009 0.000 1.144 203 F HN 0.672 nan 8.300 nan 0.000 0.541 204 c N 3.406 122.136 118.600 0.216 0.000 3.896 204 c HA -0.135 4.433 4.570 -0.004 0.000 0.300 204 c C -0.821 173.326 174.090 0.095 0.000 1.322 204 c CA -0.584 55.824 56.329 0.133 0.000 2.130 204 c CB -2.264 40.273 42.510 0.046 0.000 1.363 204 c HN 0.694 nan 8.230 nan 0.000 0.642 205 P HA -0.105 nan 4.420 nan 0.000 0.220 205 P C 1.281 178.619 177.300 0.062 0.000 1.148 205 P CA 2.542 65.684 63.100 0.069 0.000 0.803 205 P CB -0.096 31.649 31.700 0.075 0.000 0.782 206 T N -4.655 109.945 114.554 0.076 0.000 3.069 206 T HA 0.603 4.951 4.350 -0.004 0.000 0.252 206 T C 0.673 175.409 174.700 0.060 0.000 1.053 206 T CA 0.109 62.248 62.100 0.065 0.000 0.964 206 T CB 0.119 69.029 68.868 0.071 0.000 1.005 206 T HN 0.140 nan 8.240 nan 0.000 0.532 207 A N 0.000 122.858 122.820 0.063 0.000 2.254 207 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 207 A CA 0.000 52.070 52.037 0.055 0.000 0.836 207 A CB 0.000 19.045 19.000 0.074 0.000 0.831 207 A HN 0.000 nan 8.150 nan 0.000 0.486