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 2ejg_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLGLKTSIIG RRVIYFQEIT STNEFAKTSY LEEGTVIVAD KQTMGHGALN DATA SEQUENCE RKWESPEGGL WLSIVLSPKV PQKDLPKIVF LGAVGVVETL KEFSIDGRIK DATA SEQUENCE WPNDVLVNYK KIAGVLVEGK GDKIVLGIGL NVNNKVPNGA TSMKLELGSE DATA SEQUENCE VPLLSVFRSL ITNLDRLYLN FLKNPMDILN LVRDNMILGV RVKIXXXXXF DATA SEQUENCE EGIAEDIDDF GRLIIRLXXX EVKKVIYGDV S 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.034 0.000 1.302 2 L N 2.041 123.267 121.223 0.007 0.000 2.141 2 L HA 0.209 4.541 4.340 -0.013 0.000 0.209 2 L C 1.298 178.201 176.870 0.054 0.000 1.094 2 L CA 1.504 56.369 54.840 0.041 0.000 0.763 2 L CB -0.737 41.373 42.059 0.084 0.000 0.908 2 L HN 0.845 nan 8.230 nan 0.000 0.437 3 G N 1.320 110.143 108.800 0.039 0.000 2.333 3 G HA2 -0.272 3.681 3.960 -0.013 0.000 0.296 3 G HA3 -0.272 3.681 3.960 -0.013 0.000 0.296 3 G C -0.107 174.817 174.900 0.039 0.000 1.059 3 G CA -0.069 45.050 45.100 0.033 0.000 1.050 3 G HN 0.199 nan 8.290 nan 0.000 0.508 4 L N -0.971 120.279 121.223 0.046 0.000 2.399 4 L HA 0.576 4.908 4.340 -0.013 0.000 0.265 4 L C 1.282 178.166 176.870 0.024 0.000 1.089 4 L CA -0.598 54.265 54.840 0.037 0.000 0.802 4 L CB 1.270 43.358 42.059 0.048 0.000 1.180 4 L HN 0.194 nan 8.230 nan 0.000 0.454 5 K N 0.341 120.750 120.400 0.014 0.000 2.706 5 K HA 0.159 4.471 4.320 -0.013 0.000 0.203 5 K C -0.201 176.405 176.600 0.011 0.000 1.102 5 K CA -0.162 56.133 56.287 0.012 0.000 1.058 5 K CB 0.886 33.392 32.500 0.010 0.000 0.779 5 K HN 0.737 nan 8.250 nan 0.000 0.483 6 T N -2.001 112.558 114.554 0.009 0.000 2.766 6 T HA 0.155 4.498 4.350 -0.013 0.000 0.295 6 T C 1.226 175.939 174.700 0.022 0.000 1.024 6 T CA -0.385 61.721 62.100 0.011 0.000 1.018 6 T CB 1.576 70.443 68.868 -0.001 0.000 1.002 6 T HN -0.133 nan 8.240 nan 0.000 0.532 7 S N -0.128 115.591 115.700 0.032 0.000 2.468 7 S HA 0.268 4.730 4.470 -0.013 0.000 0.226 7 S C 1.559 176.189 174.600 0.050 0.000 1.051 7 S CA -0.036 58.188 58.200 0.039 0.000 0.943 7 S CB -0.203 63.023 63.200 0.043 0.000 0.810 7 S HN 0.699 nan 8.310 nan 0.000 0.509 8 I N -0.193 120.417 120.570 0.066 0.000 4.046 8 I HA 0.301 4.463 4.170 -0.013 0.000 0.285 8 I C -0.395 175.742 176.117 0.035 0.000 1.183 8 I CA 0.197 61.542 61.300 0.075 0.000 1.337 8 I CB 0.528 38.624 38.000 0.159 0.000 1.478 8 I HN 0.036 nan 8.210 nan 0.000 0.452 9 I N 2.144 122.725 120.570 0.019 0.000 2.337 9 I HA 0.287 4.450 4.170 -0.013 0.000 0.291 9 I C 0.971 177.073 176.117 -0.024 0.000 1.046 9 I CA 0.394 61.672 61.300 -0.036 0.000 1.324 9 I CB 0.895 38.852 38.000 -0.072 0.000 1.409 9 I HN 0.442 nan 8.210 nan 0.000 0.494 10 G N 5.007 113.803 108.800 -0.006 0.000 2.179 10 G HA2 -0.245 3.707 3.960 -0.013 0.000 0.220 10 G HA3 -0.245 3.707 3.960 -0.013 0.000 0.220 10 G C 1.119 176.044 174.900 0.042 0.000 0.990 10 G CA -0.189 44.926 45.100 0.024 0.000 0.646 10 G HN 0.623 nan 8.290 nan 0.000 0.517 11 R N -0.509 120.008 120.500 0.029 0.000 2.127 11 R HA 0.057 4.389 4.340 -0.013 0.000 0.238 11 R C 1.312 177.635 176.300 0.038 0.000 1.134 11 R CA 1.278 57.397 56.100 0.031 0.000 0.975 11 R CB 0.041 30.355 30.300 0.023 0.000 0.865 11 R HN 0.346 nan 8.270 nan 0.000 0.447 12 R N -0.310 120.216 120.500 0.043 0.000 2.575 12 R HA 0.349 4.682 4.340 -0.013 0.000 0.293 12 R C -1.750 174.601 176.300 0.085 0.000 0.983 12 R CA -0.395 55.736 56.100 0.053 0.000 0.887 12 R CB 2.299 32.620 30.300 0.035 0.000 1.184 12 R HN -0.163 nan 8.270 nan 0.000 0.445 13 V N 5.621 125.594 119.914 0.099 0.000 2.531 13 V HA 0.494 4.606 4.120 -0.013 0.000 0.301 13 V C -0.333 175.823 176.094 0.103 0.000 1.034 13 V CA -0.678 61.704 62.300 0.136 0.000 0.865 13 V CB 1.924 33.854 31.823 0.178 0.000 0.995 13 V HN 0.658 nan 8.190 nan 0.000 0.424 14 I N 5.420 126.072 120.570 0.136 0.000 2.354 14 I HA 0.375 4.538 4.170 -0.013 0.000 0.286 14 I C -0.886 175.289 176.117 0.097 0.000 1.007 14 I CA -0.645 60.709 61.300 0.089 0.000 1.167 14 I CB 1.075 39.174 38.000 0.165 0.000 1.320 14 I HN 0.690 nan 8.210 nan 0.000 0.458 15 Y N 7.854 128.061 120.300 -0.156 0.000 2.361 15 Y HA 0.640 5.188 4.550 -0.004 0.000 0.332 15 Y C -1.644 174.078 175.900 -0.297 0.000 1.101 15 Y CA -0.991 57.036 58.100 -0.122 0.000 1.137 15 Y CB 1.058 39.429 38.460 -0.149 0.000 1.207 15 Y HN 0.293 nan 8.280 nan 0.000 0.463 16 F N 4.131 123.471 119.950 -1.017 0.000 2.540 16 F HA 0.370 4.894 4.527 -0.005 0.000 0.317 16 F C 1.051 176.160 175.800 -1.151 0.000 1.104 16 F CA -0.678 56.792 58.000 -0.884 0.000 0.913 16 F CB 2.313 41.016 39.000 -0.496 0.000 1.170 16 F HN 0.613 nan 8.300 nan 0.000 0.450 17 Q N 0.681 120.139 119.800 -0.571 0.000 2.050 17 Q HA -0.091 4.241 4.340 -0.013 0.000 0.202 17 Q C 0.120 176.055 176.000 -0.107 0.000 0.980 17 Q CA 1.407 57.071 55.803 -0.233 0.000 0.840 17 Q CB 0.337 29.070 28.738 -0.009 0.000 0.898 17 Q HN 0.646 nan 8.270 nan 0.000 0.424 18 E N -0.434 119.729 120.200 -0.062 0.000 2.356 18 E HA 0.603 4.945 4.350 -0.013 0.000 0.275 18 E C -1.739 174.815 176.600 -0.077 0.000 0.904 18 E CA -0.399 55.976 56.400 -0.042 0.000 0.757 18 E CB 1.817 31.504 29.700 -0.022 0.000 1.232 18 E HN 0.087 nan 8.360 nan 0.000 0.442 19 I N 1.372 121.858 120.570 -0.140 0.000 3.066 19 I HA 0.216 4.378 4.170 -0.013 0.000 0.307 19 I C 0.933 176.937 176.117 -0.188 0.000 1.366 19 I CA -0.300 60.839 61.300 -0.269 0.000 0.972 19 I CB 2.210 39.876 38.000 -0.556 0.000 1.307 19 I HN 0.801 nan 8.210 nan 0.000 0.470 20 T N 0.208 114.652 114.554 -0.183 0.000 2.706 20 T HA 0.055 4.398 4.350 -0.013 0.000 0.255 20 T C 0.669 175.302 174.700 -0.111 0.000 1.048 20 T CA 0.767 62.801 62.100 -0.110 0.000 1.153 20 T CB -0.205 68.622 68.868 -0.068 0.000 0.865 20 T HN 0.449 nan 8.240 nan 0.000 0.414 21 S N 0.919 116.548 115.700 -0.119 0.000 2.750 21 S HA 0.406 4.868 4.470 -0.013 0.000 0.276 21 S C 0.943 175.475 174.600 -0.113 0.000 1.165 21 S CA -0.026 58.102 58.200 -0.121 0.000 1.047 21 S CB 1.263 64.428 63.200 -0.058 0.000 1.056 21 S HN 0.597 nan 8.310 nan 0.000 0.481 22 T N 2.794 117.272 114.554 -0.126 0.000 2.918 22 T HA -0.142 4.201 4.350 -0.013 0.000 0.271 22 T C 1.333 176.045 174.700 0.020 0.000 1.104 22 T CA 1.845 63.906 62.100 -0.064 0.000 1.114 22 T CB -0.479 68.385 68.868 -0.006 0.000 0.855 22 T HN 0.533 nan 8.240 nan 0.000 0.518 23 N N 0.854 119.534 118.700 -0.034 0.000 2.207 23 N HA 0.022 4.754 4.740 -0.013 0.000 0.182 23 N C 2.033 177.562 175.510 0.032 0.000 1.020 23 N CA 0.853 53.892 53.050 -0.019 0.000 0.858 23 N CB -0.127 38.310 38.487 -0.083 0.000 0.991 23 N HN 0.365 nan 8.380 nan 0.000 0.427 24 E N -0.685 119.550 120.200 0.058 0.000 2.274 24 E HA -0.102 4.240 4.350 -0.013 0.000 0.194 24 E C 1.377 178.012 176.600 0.058 0.000 0.996 24 E CA 0.277 56.714 56.400 0.063 0.000 0.840 24 E CB -0.089 29.656 29.700 0.075 0.000 0.772 24 E HN 0.358 nan 8.360 nan 0.000 0.491 25 F N 1.326 121.227 119.950 -0.082 0.000 2.163 25 F HA -0.043 4.475 4.527 -0.014 0.000 0.297 25 F C 2.170 177.953 175.800 -0.028 0.000 1.094 25 F CA 1.348 59.300 58.000 -0.081 0.000 1.290 25 F CB -0.269 38.620 39.000 -0.185 0.000 1.017 25 F HN -0.055 nan 8.300 nan 0.000 0.483 26 A N -0.007 122.800 122.820 -0.021 0.000 2.015 26 A HA -0.145 4.168 4.320 -0.013 0.000 0.219 26 A C 2.183 179.692 177.584 -0.126 0.000 1.163 26 A CA 1.585 53.564 52.037 -0.097 0.000 0.646 26 A CB -0.579 18.423 19.000 0.003 0.000 0.806 26 A HN 0.456 nan 8.150 nan 0.000 0.448 27 K N -0.687 119.663 120.400 -0.083 0.000 2.076 27 K HA -0.061 4.251 4.320 -0.013 0.000 0.204 27 K C 1.918 178.470 176.600 -0.079 0.000 1.051 27 K CA 1.641 57.891 56.287 -0.063 0.000 0.949 27 K CB -0.125 32.359 32.500 -0.027 0.000 0.726 27 K HN 0.650 nan 8.250 nan 0.000 0.443 28 T N -2.137 112.351 114.554 -0.111 0.000 3.081 28 T HA 0.161 4.503 4.350 -0.013 0.000 0.250 28 T C 0.653 175.259 174.700 -0.157 0.000 1.100 28 T CA -0.406 61.633 62.100 -0.101 0.000 1.038 28 T CB 0.323 69.153 68.868 -0.064 0.000 0.962 28 T HN -0.188 nan 8.240 nan 0.000 0.516 29 S N 1.019 116.544 115.700 -0.292 0.000 2.549 29 S HA 0.490 4.953 4.470 -0.013 0.000 0.297 29 S C -1.258 173.255 174.600 -0.145 0.000 1.115 29 S CA -0.792 57.218 58.200 -0.317 0.000 1.059 29 S CB 0.875 63.606 63.200 -0.783 0.000 1.046 29 S HN 0.434 nan 8.310 nan 0.000 0.506 30 Y N 3.810 124.025 120.300 -0.142 0.000 2.556 30 Y HA 0.542 5.085 4.550 -0.012 0.000 0.352 30 Y C -0.997 174.865 175.900 -0.064 0.000 1.006 30 Y CA -0.406 57.646 58.100 -0.080 0.000 1.277 30 Y CB -0.390 38.041 38.460 -0.047 0.000 1.136 30 Y HN 0.461 nan 8.280 nan 0.000 0.523 31 L N 4.556 125.442 121.223 -0.561 0.000 2.301 31 L HA 0.460 4.793 4.340 -0.013 0.000 0.264 31 L C -0.105 176.481 176.870 -0.472 0.000 1.016 31 L CA -1.346 53.229 54.840 -0.442 0.000 0.821 31 L CB 1.944 43.876 42.059 -0.211 0.000 1.346 31 L HN 0.484 nan 8.230 nan 0.000 0.429 32 E N 1.183 121.210 120.200 -0.289 0.000 2.404 32 E HA 0.010 4.352 4.350 -0.013 0.000 0.261 32 E C -0.431 176.093 176.600 -0.125 0.000 1.074 32 E CA -0.402 55.885 56.400 -0.189 0.000 0.917 32 E CB 0.852 30.496 29.700 -0.094 0.000 0.965 32 E HN 0.444 nan 8.360 nan 0.000 0.433 33 E N 1.773 121.926 120.200 -0.079 0.000 2.376 33 E HA 0.087 4.429 4.350 -0.013 0.000 0.266 33 E C 0.056 176.629 176.600 -0.044 0.000 1.009 33 E CA 0.936 57.306 56.400 -0.050 0.000 0.902 33 E CB 0.425 30.126 29.700 0.001 0.000 0.972 33 E HN 0.838 nan 8.360 nan 0.000 0.439 34 G N 3.595 112.347 108.800 -0.080 0.000 2.149 34 G HA2 -0.213 3.740 3.960 -0.013 0.000 0.235 34 G HA3 -0.213 3.740 3.960 -0.013 0.000 0.235 34 G C 0.072 174.943 174.900 -0.049 0.000 1.018 34 G CA 0.316 45.363 45.100 -0.090 0.000 0.728 34 G HN 0.525 nan 8.290 nan 0.000 0.508 35 T N 0.645 115.175 114.554 -0.040 0.000 2.743 35 T HA 0.502 4.845 4.350 -0.013 0.000 0.293 35 T C 0.546 175.269 174.700 0.039 0.000 0.945 35 T CA -0.336 61.767 62.100 0.006 0.000 1.030 35 T CB 2.188 71.054 68.868 -0.003 0.000 0.912 35 T HN 0.466 nan 8.240 nan 0.000 0.483 36 V N 5.573 125.540 119.914 0.089 0.000 2.385 36 V HA 0.296 4.409 4.120 -0.013 0.000 0.269 36 V C 0.125 176.337 176.094 0.196 0.000 1.043 36 V CA -0.789 61.596 62.300 0.141 0.000 0.906 36 V CB 0.522 32.472 31.823 0.212 0.000 0.995 36 V HN 0.713 nan 8.190 nan 0.000 0.467 37 I N 6.062 126.750 120.570 0.197 0.000 2.307 37 I HA 0.441 4.603 4.170 -0.013 0.000 0.289 37 I C -0.117 176.122 176.117 0.204 0.000 1.021 37 I CA -0.111 61.340 61.300 0.251 0.000 1.224 37 I CB 1.267 39.442 38.000 0.292 0.000 1.376 37 I HN 0.374 nan 8.210 nan 0.000 0.470 38 V N 6.228 126.266 119.914 0.206 0.000 2.789 38 V HA 0.921 5.033 4.120 -0.013 0.000 0.311 38 V C -0.686 175.479 176.094 0.119 0.000 1.073 38 V CA -0.284 62.111 62.300 0.160 0.000 0.921 38 V CB 2.059 33.951 31.823 0.116 0.000 1.009 38 V HN 0.882 nan 8.190 nan 0.000 0.426 39 A N 3.753 126.633 122.820 0.100 0.000 2.539 39 A HA 0.614 4.926 4.320 -0.013 0.000 0.296 39 A C 0.299 177.966 177.584 0.138 0.000 1.073 39 A CA -0.409 51.634 52.037 0.011 0.000 0.700 39 A CB 1.524 20.514 19.000 -0.016 0.000 1.296 39 A HN 0.782 nan 8.150 nan 0.000 0.405 40 D N 0.650 121.099 120.400 0.082 0.000 2.144 40 D HA -0.065 4.568 4.640 -0.013 0.000 0.199 40 D C 0.422 176.921 176.300 0.332 0.000 0.984 40 D CA 1.907 56.008 54.000 0.168 0.000 0.834 40 D CB 0.196 41.078 40.800 0.136 0.000 0.955 40 D HN 0.659 nan 8.370 nan 0.000 0.465 41 K N 0.132 120.681 120.400 0.249 0.000 2.561 41 K HA 0.283 4.595 4.320 -0.013 0.000 0.254 41 K C -1.318 175.292 176.600 0.017 0.000 0.942 41 K CA -0.714 55.687 56.287 0.190 0.000 0.818 41 K CB 1.790 34.357 32.500 0.110 0.000 1.306 41 K HN -0.233 nan 8.250 nan 0.000 0.435 42 Q N 2.161 121.889 119.800 -0.121 0.000 2.278 42 Q HA 0.136 4.468 4.340 -0.013 0.000 0.257 42 Q C 0.684 176.604 176.000 -0.134 0.000 0.928 42 Q CA -0.352 55.361 55.803 -0.150 0.000 0.932 42 Q CB 1.766 30.377 28.738 -0.212 0.000 1.221 42 Q HN 0.873 nan 8.270 nan 0.000 0.434 43 T N -0.612 113.884 114.554 -0.098 0.000 3.088 43 T HA 0.092 4.434 4.350 -0.013 0.000 0.259 43 T C 0.888 175.548 174.700 -0.067 0.000 1.122 43 T CA 0.611 62.666 62.100 -0.075 0.000 1.095 43 T CB 0.164 68.999 68.868 -0.056 0.000 0.930 43 T HN 0.557 nan 8.240 nan 0.000 0.508 44 M N 1.563 121.123 119.600 -0.067 0.000 3.951 44 M HA 0.377 4.850 4.480 -0.013 0.000 0.444 44 M C 0.349 176.637 176.300 -0.020 0.000 1.957 44 M CA -0.768 54.516 55.300 -0.027 0.000 0.521 44 M CB 1.344 33.943 32.600 -0.001 0.000 1.436 44 M HN 0.220 nan 8.290 nan 0.000 0.525 45 G N 0.805 109.563 108.800 -0.071 0.000 2.527 45 G HA2 0.444 4.397 3.960 -0.013 0.000 0.248 45 G HA3 0.444 4.397 3.960 -0.013 0.000 0.248 45 G C -0.725 174.180 174.900 0.008 0.000 1.231 45 G CA 0.176 45.212 45.100 -0.107 0.000 0.838 45 G HN 0.742 nan 8.290 nan 0.000 0.570 46 H N -1.457 117.629 119.070 0.028 0.000 3.016 46 H HA 0.771 5.320 4.556 -0.012 0.000 0.362 46 H C 0.274 175.594 175.328 -0.013 0.000 1.233 46 H CA -0.485 55.587 56.048 0.041 0.000 1.124 46 H CB 1.247 31.006 29.762 -0.004 0.000 1.850 46 H HN 0.733 nan 8.280 nan 0.000 0.549 47 G N -0.270 108.659 108.800 0.214 0.000 3.247 47 G HA2 0.594 4.547 3.960 -0.013 0.000 0.163 47 G HA3 0.594 4.547 3.960 -0.013 0.000 0.163 47 G C -0.665 174.299 174.900 0.107 0.000 1.206 47 G CA -0.712 44.434 45.100 0.078 0.000 0.918 47 G HN 0.922 nan 8.290 nan 0.000 0.625 48 A N -0.699 122.148 122.820 0.045 0.000 2.401 48 A HA 0.569 4.881 4.320 -0.013 0.000 0.259 48 A C 0.784 178.388 177.584 0.034 0.000 1.103 48 A CA -0.128 51.923 52.037 0.023 0.000 0.789 48 A CB -0.495 18.509 19.000 0.006 0.000 1.035 48 A HN 1.405 nan 8.150 nan 0.000 0.491 49 L N 0.764 121.993 121.223 0.009 0.000 3.898 49 L HA -0.272 4.060 4.340 -0.013 0.000 0.407 49 L C 0.511 177.379 176.870 -0.003 0.000 1.207 49 L CA 0.400 55.240 54.840 0.001 0.000 0.931 49 L CB -2.532 39.538 42.059 0.018 0.000 2.014 49 L HN 1.003 nan 8.230 nan 0.000 0.858 50 N N -0.617 118.071 118.700 -0.020 0.000 2.681 50 N HA -0.218 4.514 4.740 -0.013 0.000 0.250 50 N C 0.887 176.426 175.510 0.049 0.000 1.133 50 N CA 1.634 54.663 53.050 -0.034 0.000 0.732 50 N CB -0.365 38.062 38.487 -0.099 0.000 1.107 50 N HN 0.789 nan 8.380 nan 0.000 0.559 51 R N 0.680 121.228 120.500 0.081 0.000 2.861 51 R HA 0.007 4.340 4.340 -0.013 0.000 0.268 51 R C 0.091 176.467 176.300 0.127 0.000 1.027 51 R CA 0.152 56.307 56.100 0.092 0.000 1.163 51 R CB 0.499 30.864 30.300 0.109 0.000 1.060 51 R HN 0.184 nan 8.270 nan 0.000 0.483 52 K N 2.473 122.926 120.400 0.088 0.000 2.285 52 K HA 0.040 4.353 4.320 -0.013 0.000 0.286 52 K C -1.115 175.533 176.600 0.080 0.000 1.072 52 K CA -0.502 55.829 56.287 0.073 0.000 0.913 52 K CB 0.565 33.070 32.500 0.008 0.000 1.067 52 K HN 0.592 nan 8.250 nan 0.000 0.479 53 W N 6.331 127.572 121.300 -0.098 0.000 2.316 53 W HA 0.163 4.815 4.660 -0.014 0.000 0.308 53 W C -0.726 175.640 176.519 -0.254 0.000 1.106 53 W CA -0.578 56.668 57.345 -0.166 0.000 1.262 53 W CB 1.019 30.358 29.460 -0.201 0.000 1.233 53 W HN 0.545 nan 8.180 nan 0.000 0.447 54 E N 3.668 123.415 120.200 -0.755 0.000 2.220 54 E HA 0.044 4.386 4.350 -0.013 0.000 0.272 54 E C -0.272 175.843 176.600 -0.807 0.000 1.099 54 E CA 0.277 56.311 56.400 -0.610 0.000 0.907 54 E CB 0.910 30.321 29.700 -0.482 0.000 1.022 54 E HN 0.206 nan 8.360 nan 0.000 0.428 55 S N 5.398 120.707 115.700 -0.651 0.000 2.222 55 S HA 0.252 4.714 4.470 -0.013 0.000 0.173 55 S C -2.143 172.236 174.600 -0.369 0.000 1.466 55 S CA -1.103 56.468 58.200 -1.048 0.000 1.184 55 S CB 0.579 63.133 63.200 -1.076 0.000 1.168 55 S HN 0.369 nan 8.310 nan 0.000 0.475 56 P HA 0.193 nan 4.420 nan 0.000 0.278 56 P C -0.282 177.260 177.300 0.404 0.000 1.266 56 P CA -0.563 62.631 63.100 0.156 0.000 0.807 56 P CB 0.682 32.433 31.700 0.085 0.000 1.094 57 E N -0.327 120.017 120.200 0.239 0.000 2.373 57 E HA 0.316 4.658 4.350 -0.013 0.000 0.267 57 E C 0.639 177.315 176.600 0.128 0.000 1.032 57 E CA 0.047 56.565 56.400 0.197 0.000 0.889 57 E CB -0.462 29.306 29.700 0.113 0.000 0.984 57 E HN 0.773 nan 8.360 nan 0.000 0.425 58 G N 2.255 111.079 108.800 0.041 0.000 2.253 58 G HA2 -0.166 3.786 3.960 -0.013 0.000 0.209 58 G HA3 -0.166 3.786 3.960 -0.013 0.000 0.209 58 G C 0.302 175.120 174.900 -0.136 0.000 0.997 58 G CA -0.223 44.861 45.100 -0.027 0.000 0.640 58 G HN 0.961 nan 8.290 nan 0.000 0.496 59 G N -0.739 107.908 108.800 -0.255 0.000 2.597 59 G HA2 0.704 4.656 3.960 -0.013 0.000 0.317 59 G HA3 0.704 4.656 3.960 -0.013 0.000 0.317 59 G C -1.029 173.067 174.900 -1.339 0.000 1.230 59 G CA -0.823 43.837 45.100 -0.733 0.000 0.996 59 G HN 0.754 nan 8.290 nan 0.000 0.490 60 L N 0.530 120.986 121.223 -1.279 0.000 2.255 60 L HA 0.567 4.900 4.340 -0.013 0.000 0.289 60 L C -1.261 175.191 176.870 -0.697 0.000 1.046 60 L CA -1.064 53.288 54.840 -0.813 0.000 0.816 60 L CB 0.236 42.098 42.059 -0.327 0.000 1.197 60 L HN 0.520 nan 8.230 nan 0.000 0.427 61 W N 7.883 129.229 121.300 0.077 0.000 2.391 61 W HA 0.583 5.236 4.660 -0.011 0.000 0.312 61 W C -0.912 175.626 176.519 0.032 0.000 1.003 61 W CA -1.000 56.374 57.345 0.047 0.000 1.375 61 W CB 0.841 30.328 29.460 0.045 0.000 1.253 61 W HN 0.313 nan 8.180 nan 0.000 0.416 62 L N 0.351 121.699 121.223 0.208 0.000 2.403 62 L HA 0.942 5.275 4.340 -0.013 0.000 0.253 62 L C -0.319 176.595 176.870 0.074 0.000 1.045 62 L CA -1.346 53.584 54.840 0.150 0.000 0.845 62 L CB 1.744 43.919 42.059 0.194 0.000 1.447 62 L HN 0.004 nan 8.230 nan 0.000 0.411 63 S N 0.321 116.063 115.700 0.071 0.000 2.546 63 S HA 0.864 5.326 4.470 -0.013 0.000 0.274 63 S C -0.939 173.670 174.600 0.016 0.000 1.121 63 S CA -0.409 57.801 58.200 0.018 0.000 0.887 63 S CB 1.587 64.797 63.200 0.017 0.000 1.094 63 S HN 0.582 nan 8.310 nan 0.000 0.474 64 I N 1.818 122.362 120.570 -0.044 0.000 2.447 64 I HA 0.392 4.555 4.170 -0.013 0.000 0.287 64 I C -0.696 175.356 176.117 -0.109 0.000 1.023 64 I CA -1.018 60.236 61.300 -0.077 0.000 1.083 64 I CB 1.822 39.740 38.000 -0.136 0.000 1.245 64 I HN 0.241 nan 8.210 nan 0.000 0.434 65 V N 7.277 127.136 119.914 -0.092 0.000 2.508 65 V HA 0.328 4.440 4.120 -0.013 0.000 0.281 65 V C 0.150 176.159 176.094 -0.142 0.000 1.041 65 V CA 0.000 62.240 62.300 -0.101 0.000 1.016 65 V CB 0.901 32.670 31.823 -0.089 0.000 0.984 65 V HN 0.459 nan 8.190 nan 0.000 0.478 66 L N 3.889 125.031 121.223 -0.135 0.000 2.388 66 L HA 0.584 4.917 4.340 -0.013 0.000 0.264 66 L C 0.121 176.982 176.870 -0.015 0.000 0.998 66 L CA -0.299 54.454 54.840 -0.144 0.000 0.817 66 L CB 2.247 44.151 42.059 -0.258 0.000 1.338 66 L HN 0.544 nan 8.230 nan 0.000 0.414 67 S N 2.041 117.783 115.700 0.070 0.000 2.526 67 S HA 0.320 4.782 4.470 -0.013 0.000 0.220 67 S C -2.476 172.226 174.600 0.170 0.000 1.159 67 S CA -1.086 57.172 58.200 0.098 0.000 1.196 67 S CB 0.245 63.486 63.200 0.069 0.000 1.225 67 S HN 0.374 nan 8.310 nan 0.000 0.432 68 P HA 0.172 nan 4.420 nan 0.000 0.262 68 P C -0.716 176.675 177.300 0.151 0.000 1.199 68 P CA -0.199 63.064 63.100 0.272 0.000 0.763 68 P CB 0.489 32.437 31.700 0.412 0.000 0.790 69 K N 3.097 123.555 120.400 0.096 0.000 2.758 69 K HA 0.249 4.561 4.320 -0.013 0.000 0.250 69 K C 0.208 176.826 176.600 0.029 0.000 1.268 69 K CA -0.307 56.014 56.287 0.058 0.000 1.228 69 K CB -0.485 32.040 32.500 0.042 0.000 1.715 69 K HN 0.358 nan 8.250 nan 0.000 0.334 70 V N -2.650 117.288 119.914 0.040 0.000 3.158 70 V HA 0.733 4.845 4.120 -0.013 0.000 0.311 70 V C -2.541 173.572 176.094 0.031 0.000 1.181 70 V CA -2.913 59.388 62.300 0.001 0.000 1.054 70 V CB 1.563 33.346 31.823 -0.066 0.000 1.085 70 V HN 0.072 nan 8.190 nan 0.000 0.446 71 P HA 0.144 nan 4.420 nan 0.000 0.261 71 P C 0.565 177.915 177.300 0.084 0.000 1.183 71 P CA 0.273 63.400 63.100 0.045 0.000 0.761 71 P CB 0.387 32.110 31.700 0.038 0.000 0.785 72 Q N 2.880 122.732 119.800 0.087 0.000 2.234 72 Q HA -0.208 4.124 4.340 -0.013 0.000 0.206 72 Q C 1.502 177.595 176.000 0.154 0.000 0.980 72 Q CA 1.615 57.481 55.803 0.106 0.000 0.869 72 Q CB -0.144 28.645 28.738 0.084 0.000 0.912 72 Q HN 0.579 nan 8.270 nan 0.000 0.436 73 K N 0.071 120.576 120.400 0.176 0.000 2.504 73 K HA -0.069 4.243 4.320 -0.013 0.000 0.195 73 K C 0.947 177.760 176.600 0.354 0.000 1.036 73 K CA 1.211 57.687 56.287 0.316 0.000 0.984 73 K CB 0.236 32.872 32.500 0.227 0.000 0.788 73 K HN -0.026 nan 8.250 nan 0.000 0.488 74 D N 0.385 120.910 120.400 0.209 0.000 2.366 74 D HA 0.097 4.729 4.640 -0.013 0.000 0.205 74 D C 1.635 178.067 176.300 0.219 0.000 1.022 74 D CA 0.241 54.350 54.000 0.182 0.000 0.868 74 D CB 0.181 41.036 40.800 0.093 0.000 0.953 74 D HN 0.175 nan 8.370 nan 0.000 0.514 75 L N 1.200 122.533 121.223 0.184 0.000 2.043 75 L HA -0.157 4.175 4.340 -0.013 0.000 0.212 75 L C -0.530 176.344 176.870 0.008 0.000 1.075 75 L CA 1.481 56.410 54.840 0.148 0.000 0.752 75 L CB -1.490 40.628 42.059 0.099 0.000 0.891 75 L HN 0.015 nan 8.230 nan 0.000 0.432 76 P HA -0.209 nan 4.420 nan 0.000 0.218 76 P C 1.160 178.210 177.300 -0.417 0.000 1.146 76 P CA 1.348 64.286 63.100 -0.270 0.000 0.813 76 P CB -0.043 31.431 31.700 -0.376 0.000 0.778 77 K N -0.781 119.478 120.400 -0.236 0.000 2.362 77 K HA -0.043 4.270 4.320 -0.013 0.000 0.200 77 K C 1.848 178.300 176.600 -0.245 0.000 1.046 77 K CA 0.784 56.972 56.287 -0.164 0.000 0.952 77 K CB -0.485 32.194 32.500 0.297 0.000 0.753 77 K HN 0.241 nan 8.250 nan 0.000 0.466 78 I N 0.738 121.110 120.570 -0.329 0.000 2.567 78 I HA -0.256 3.906 4.170 -0.013 0.000 0.257 78 I C 1.925 177.842 176.117 -0.334 0.000 1.184 78 I CA 0.819 61.856 61.300 -0.438 0.000 1.451 78 I CB -0.213 37.572 38.000 -0.358 0.000 1.089 78 I HN -0.071 nan 8.210 nan 0.000 0.441 79 V N 0.501 120.172 119.914 -0.406 0.000 2.407 79 V HA -0.261 3.851 4.120 -0.013 0.000 0.248 79 V C 2.203 178.121 176.094 -0.294 0.000 1.055 79 V CA 1.792 63.847 62.300 -0.407 0.000 1.049 79 V CB -0.682 30.790 31.823 -0.584 0.000 0.662 79 V HN 0.240 nan 8.190 nan 0.000 0.455 80 F N 0.707 120.556 119.950 -0.167 0.000 2.146 80 F HA -0.073 4.446 4.527 -0.013 0.000 0.298 80 F C 2.140 177.881 175.800 -0.099 0.000 1.096 80 F CA 1.290 59.217 58.000 -0.121 0.000 1.275 80 F CB -1.307 37.647 39.000 -0.077 0.000 1.008 80 F HN 0.222 nan 8.300 nan 0.000 0.480 81 L N -0.476 120.780 121.223 0.055 0.000 2.191 81 L HA 0.155 4.487 4.340 -0.013 0.000 0.212 81 L C 2.166 179.014 176.870 -0.036 0.000 1.103 81 L CA 2.039 56.877 54.840 -0.004 0.000 0.769 81 L CB -1.756 40.246 42.059 -0.094 0.000 0.908 81 L HN 0.043 nan 8.230 nan 0.000 0.438 82 G N -0.314 108.440 108.800 -0.077 0.000 2.414 82 G HA2 -0.124 3.828 3.960 -0.013 0.000 0.215 82 G HA3 -0.124 3.828 3.960 -0.013 0.000 0.215 82 G C 1.614 176.489 174.900 -0.041 0.000 1.188 82 G CA 0.971 46.022 45.100 -0.083 0.000 0.783 82 G HN 0.657 nan 8.290 nan 0.000 0.537 83 A N 0.263 123.074 122.820 -0.014 0.000 1.865 83 A HA -0.011 4.301 4.320 -0.013 0.000 0.217 83 A C 2.624 180.224 177.584 0.025 0.000 1.191 83 A CA 2.105 54.152 52.037 0.017 0.000 0.623 83 A CB -0.927 18.112 19.000 0.064 0.000 0.826 83 A HN 0.287 nan 8.150 nan 0.000 0.444 84 V N 0.047 119.984 119.914 0.039 0.000 2.282 84 V HA -0.252 3.860 4.120 -0.013 0.000 0.249 84 V C 2.837 178.941 176.094 0.017 0.000 1.057 84 V CA 2.163 64.481 62.300 0.031 0.000 1.032 84 V CB -1.585 30.263 31.823 0.041 0.000 0.645 84 V HN 0.657 nan 8.190 nan 0.000 0.447 85 G N -0.360 108.443 108.800 0.005 0.000 2.469 85 G HA2 -0.230 3.722 3.960 -0.013 0.000 0.219 85 G HA3 -0.230 3.722 3.960 -0.013 0.000 0.219 85 G C 1.647 176.544 174.900 -0.004 0.000 1.150 85 G CA 1.363 46.459 45.100 -0.006 0.000 0.763 85 G HN 0.403 nan 8.290 nan 0.000 0.561 86 V N 0.385 120.296 119.914 -0.005 0.000 2.261 86 V HA -0.176 3.936 4.120 -0.013 0.000 0.246 86 V C 2.998 179.102 176.094 0.017 0.000 1.047 86 V CA 1.515 63.815 62.300 -0.000 0.000 1.015 86 V CB -0.673 31.151 31.823 0.002 0.000 0.642 86 V HN 0.241 nan 8.190 nan 0.000 0.446 87 V N -0.173 119.753 119.914 0.021 0.000 2.282 87 V HA -0.373 3.739 4.120 -0.013 0.000 0.249 87 V C 2.482 178.596 176.094 0.032 0.000 1.057 87 V CA 2.566 64.882 62.300 0.027 0.000 1.032 87 V CB -0.610 31.227 31.823 0.024 0.000 0.645 87 V HN 0.633 nan 8.190 nan 0.000 0.447 88 E N -0.463 119.754 120.200 0.029 0.000 2.070 88 E HA -0.243 4.100 4.350 -0.013 0.000 0.197 88 E C 2.248 178.880 176.600 0.054 0.000 1.004 88 E CA 2.039 58.459 56.400 0.032 0.000 0.805 88 E CB -0.190 29.524 29.700 0.023 0.000 0.744 88 E HN 0.612 nan 8.360 nan 0.000 0.451 89 T N 0.740 115.330 114.554 0.061 0.000 2.951 89 T HA -0.050 4.292 4.350 -0.013 0.000 0.268 89 T C 1.765 176.579 174.700 0.191 0.000 1.073 89 T CA 0.508 62.680 62.100 0.119 0.000 1.134 89 T CB -0.042 68.866 68.868 0.066 0.000 0.884 89 T HN 0.120 nan 8.240 nan 0.000 0.479 90 L N 0.541 121.828 121.223 0.108 0.000 2.056 90 L HA -0.044 4.288 4.340 -0.013 0.000 0.207 90 L C 2.738 179.690 176.870 0.136 0.000 1.078 90 L CA 1.263 56.170 54.840 0.113 0.000 0.749 90 L CB -0.356 41.736 42.059 0.055 0.000 0.901 90 L HN 0.165 nan 8.230 nan 0.000 0.433 91 K N 0.131 120.585 120.400 0.090 0.000 2.147 91 K HA -0.189 4.123 4.320 -0.013 0.000 0.205 91 K C 1.831 178.463 176.600 0.054 0.000 1.049 91 K CA 1.219 57.541 56.287 0.059 0.000 0.936 91 K CB 0.092 32.611 32.500 0.033 0.000 0.722 91 K HN 0.404 nan 8.250 nan 0.000 0.446 92 E N -0.749 119.500 120.200 0.082 0.000 2.204 92 E HA -0.141 4.201 4.350 -0.013 0.000 0.194 92 E C 0.423 176.927 176.600 -0.158 0.000 0.989 92 E CA 0.755 57.141 56.400 -0.024 0.000 0.824 92 E CB 0.072 29.774 29.700 0.003 0.000 0.756 92 E HN 0.222 nan 8.360 nan 0.000 0.477 93 F N 0.359 120.304 119.950 -0.008 0.000 2.925 93 F HA 0.216 4.734 4.527 -0.015 0.000 0.302 93 F C 0.605 176.401 175.800 -0.007 0.000 1.189 93 F CA -0.251 57.745 58.000 -0.007 0.000 1.346 93 F CB 0.377 39.373 39.000 -0.007 0.000 0.954 93 F HN -0.248 nan 8.300 nan 0.000 0.506 94 S N 0.299 116.048 115.700 0.083 0.000 3.358 94 S HA -0.230 4.232 4.470 -0.013 0.000 0.309 94 S C 0.313 174.948 174.600 0.058 0.000 1.247 94 S CA 0.529 58.759 58.200 0.050 0.000 0.961 94 S CB -1.815 61.405 63.200 0.033 0.000 1.074 94 S HN 0.372 nan 8.310 nan 0.000 0.625 95 I N 1.100 121.717 120.570 0.079 0.000 2.460 95 I HA 0.343 4.505 4.170 -0.013 0.000 0.298 95 I C 0.133 176.272 176.117 0.035 0.000 0.989 95 I CA -0.528 60.803 61.300 0.052 0.000 1.173 95 I CB 1.606 39.639 38.000 0.056 0.000 1.338 95 I HN -0.031 nan 8.210 nan 0.000 0.456 96 D N 4.391 124.800 120.400 0.014 0.000 2.467 96 D HA 0.407 5.039 4.640 -0.013 0.000 0.220 96 D C 0.025 176.322 176.300 -0.005 0.000 1.103 96 D CA -0.028 53.973 54.000 0.002 0.000 0.886 96 D CB 0.925 41.717 40.800 -0.013 0.000 1.025 96 D HN 0.663 nan 8.370 nan 0.000 0.514 97 G N 3.043 111.847 108.800 0.007 0.000 2.356 97 G HA2 0.525 4.478 3.960 -0.013 0.000 0.322 97 G HA3 0.525 4.478 3.960 -0.013 0.000 0.322 97 G C -0.427 174.477 174.900 0.008 0.000 1.125 97 G CA -0.719 44.386 45.100 0.009 0.000 0.885 97 G HN 0.411 nan 8.290 nan 0.000 0.467 98 R N 1.277 121.782 120.500 0.007 0.000 2.670 98 R HA 0.381 4.714 4.340 -0.013 0.000 0.289 98 R C -0.435 175.895 176.300 0.050 0.000 0.965 98 R CA -0.837 55.274 56.100 0.019 0.000 0.899 98 R CB 2.486 32.787 30.300 0.001 0.000 1.173 98 R HN 0.434 nan 8.270 nan 0.000 0.456 99 I N 2.629 123.233 120.570 0.057 0.000 2.471 99 I HA 0.083 4.246 4.170 -0.013 0.000 0.286 99 I C 0.421 176.609 176.117 0.120 0.000 1.079 99 I CA 0.191 61.538 61.300 0.079 0.000 1.398 99 I CB 0.594 38.631 38.000 0.061 0.000 1.403 99 I HN 0.299 nan 8.210 nan 0.000 0.530 100 K N 7.401 127.884 120.400 0.138 0.000 2.263 100 K HA 0.136 4.448 4.320 -0.013 0.000 0.272 100 K C -0.744 175.992 176.600 0.227 0.000 1.033 100 K CA -0.671 55.727 56.287 0.184 0.000 0.884 100 K CB 0.737 33.338 32.500 0.168 0.000 1.107 100 K HN 0.524 nan 8.250 nan 0.000 0.460 101 W N 7.773 129.119 121.300 0.076 0.000 2.409 101 W HA -0.036 4.617 4.660 -0.012 0.000 0.338 101 W C -1.770 174.807 176.519 0.098 0.000 1.273 101 W CA -0.734 56.675 57.345 0.107 0.000 1.299 101 W CB 0.897 30.402 29.460 0.075 0.000 1.192 101 W HN 0.569 nan 8.180 nan 0.000 0.565 102 P HA 0.017 nan 4.420 nan 0.000 0.286 102 P C 0.126 177.274 177.300 -0.254 0.000 1.269 102 P CA 0.685 63.351 63.100 -0.724 0.000 0.908 102 P CB 0.601 31.333 31.700 -1.613 0.000 1.395 103 N N -0.642 117.947 118.700 -0.186 0.000 2.197 103 N HA 0.087 4.820 4.740 -0.013 0.000 0.228 103 N C -0.790 174.691 175.510 -0.048 0.000 1.212 103 N CA -0.103 52.865 53.050 -0.136 0.000 0.883 103 N CB 0.125 38.495 38.487 -0.196 0.000 1.107 103 N HN -0.118 nan 8.380 nan 0.000 0.519 104 D N 0.639 121.048 120.400 0.015 0.000 2.248 104 D HA 0.352 4.984 4.640 -0.013 0.000 0.246 104 D C -0.586 175.761 176.300 0.077 0.000 1.027 104 D CA -0.436 53.601 54.000 0.061 0.000 0.853 104 D CB 3.218 44.077 40.800 0.099 0.000 1.243 104 D HN -0.195 nan 8.370 nan 0.000 0.462 105 V N 2.782 122.746 119.914 0.082 0.000 2.384 105 V HA 0.342 4.454 4.120 -0.013 0.000 0.287 105 V C -0.324 175.822 176.094 0.087 0.000 1.020 105 V CA -0.669 61.676 62.300 0.075 0.000 0.850 105 V CB 1.218 33.075 31.823 0.058 0.000 0.987 105 V HN 0.300 nan 8.190 nan 0.000 0.436 106 L N 5.294 126.564 121.223 0.080 0.000 2.330 106 L HA 0.693 5.025 4.340 -0.013 0.000 0.271 106 L C -0.184 176.701 176.870 0.026 0.000 1.013 106 L CA -0.483 54.402 54.840 0.076 0.000 0.816 106 L CB 2.086 44.216 42.059 0.119 0.000 1.287 106 L HN 0.365 nan 8.230 nan 0.000 0.435 107 V N 2.696 122.619 119.914 0.015 0.000 2.340 107 V HA 0.401 4.514 4.120 -0.013 0.000 0.277 107 V C -0.228 175.839 176.094 -0.046 0.000 1.017 107 V CA -0.688 61.599 62.300 -0.021 0.000 0.820 107 V CB 0.765 32.589 31.823 0.003 0.000 1.028 107 V HN 0.832 nan 8.190 nan 0.000 0.436 108 N N 4.563 123.175 118.700 -0.146 0.000 2.780 108 N HA -0.216 4.516 4.740 -0.013 0.000 0.247 108 N C 0.032 175.494 175.510 -0.081 0.000 1.076 108 N CA 0.798 53.730 53.050 -0.196 0.000 0.688 108 N CB -0.788 37.656 38.487 -0.072 0.000 0.957 108 N HN 0.861 nan 8.380 nan 0.000 0.551 109 Y N -3.126 117.193 120.300 0.032 0.000 4.851 109 Y HA -0.303 4.240 4.550 -0.013 0.000 0.235 109 Y C 0.829 176.751 175.900 0.036 0.000 0.998 109 Y CA 1.274 59.394 58.100 0.034 0.000 1.980 109 Y CB -1.805 36.672 38.460 0.028 0.000 1.561 109 Y HN 0.284 nan 8.280 nan 0.000 0.585 110 K N 0.835 121.320 120.400 0.142 0.000 2.138 110 K HA 0.350 4.663 4.320 -0.013 0.000 0.263 110 K C 0.275 176.933 176.600 0.096 0.000 0.965 110 K CA -0.985 55.364 56.287 0.103 0.000 0.868 110 K CB 1.122 33.663 32.500 0.069 0.000 1.083 110 K HN -0.024 nan 8.250 nan 0.000 0.443 111 K N 3.935 124.393 120.400 0.097 0.000 2.349 111 K HA 0.094 4.406 4.320 -0.013 0.000 0.289 111 K C 0.407 177.077 176.600 0.117 0.000 1.064 111 K CA 0.103 56.460 56.287 0.117 0.000 0.947 111 K CB 0.408 32.988 32.500 0.133 0.000 1.007 111 K HN 0.602 nan 8.250 nan 0.000 0.478 112 I N 2.556 123.202 120.570 0.125 0.000 4.035 112 I HA 0.174 4.337 4.170 -0.013 0.000 0.321 112 I C -0.284 175.947 176.117 0.189 0.000 1.289 112 I CA 0.119 61.493 61.300 0.123 0.000 1.236 112 I CB 0.610 38.656 38.000 0.076 0.000 1.076 112 I HN 0.627 nan 8.210 nan 0.000 0.418 113 A N -0.432 122.519 122.820 0.218 0.000 2.604 113 A HA 0.716 5.028 4.320 -0.013 0.000 0.295 113 A C -0.712 176.986 177.584 0.190 0.000 1.067 113 A CA -0.123 52.062 52.037 0.246 0.000 0.683 113 A CB 0.928 20.004 19.000 0.127 0.000 1.281 113 A HN 0.179 nan 8.150 nan 0.000 0.407 114 G N -0.568 108.261 108.800 0.048 0.000 2.574 114 G HA2 0.657 4.610 3.960 -0.013 0.000 0.299 114 G HA3 0.657 4.610 3.960 -0.013 0.000 0.299 114 G C -1.558 173.171 174.900 -0.284 0.000 1.298 114 G CA -0.630 44.358 45.100 -0.187 0.000 0.952 114 G HN 1.196 nan 8.290 nan 0.000 0.477 115 V N 0.880 120.649 119.914 -0.241 0.000 2.656 115 V HA 0.640 4.752 4.120 -0.013 0.000 0.307 115 V C -1.033 174.916 176.094 -0.241 0.000 1.051 115 V CA -0.733 61.430 62.300 -0.229 0.000 0.893 115 V CB 1.800 33.520 31.823 -0.173 0.000 0.999 115 V HN 0.703 nan 8.190 nan 0.000 0.426 116 L N 6.128 127.211 121.223 -0.233 0.000 2.471 116 L HA 0.635 4.967 4.340 -0.013 0.000 0.263 116 L C -0.893 175.884 176.870 -0.155 0.000 0.985 116 L CA -0.028 54.699 54.840 -0.188 0.000 0.868 116 L CB 1.699 43.647 42.059 -0.185 0.000 1.203 116 L HN 0.421 nan 8.230 nan 0.000 0.429 117 V N 4.409 124.228 119.914 -0.157 0.000 2.383 117 V HA 0.462 4.574 4.120 -0.013 0.000 0.275 117 V C -0.009 176.027 176.094 -0.097 0.000 1.036 117 V CA -0.412 61.805 62.300 -0.140 0.000 0.889 117 V CB 1.232 32.950 31.823 -0.175 0.000 0.985 117 V HN 0.698 nan 8.190 nan 0.000 0.459 118 E N 3.203 123.362 120.200 -0.070 0.000 2.191 118 E HA 0.648 4.991 4.350 -0.013 0.000 0.263 118 E C 0.032 176.610 176.600 -0.037 0.000 0.881 118 E CA -0.354 56.021 56.400 -0.042 0.000 0.757 118 E CB 2.311 32.001 29.700 -0.017 0.000 1.147 118 E HN 0.825 nan 8.360 nan 0.000 0.414 119 G N 2.088 110.872 108.800 -0.027 0.000 2.630 119 G HA2 0.609 4.561 3.960 -0.013 0.000 0.296 119 G HA3 0.609 4.561 3.960 -0.013 0.000 0.296 119 G C -1.193 173.704 174.900 -0.006 0.000 1.285 119 G CA -0.583 44.508 45.100 -0.015 0.000 0.958 119 G HN 0.306 nan 8.290 nan 0.000 0.479 120 K N 0.369 120.770 120.400 0.001 0.000 2.731 120 K HA 0.508 4.821 4.320 -0.013 0.000 0.257 120 K C 0.544 177.152 176.600 0.013 0.000 1.032 120 K CA 0.372 56.662 56.287 0.005 0.000 0.983 120 K CB 0.598 33.097 32.500 -0.001 0.000 1.248 120 K HN 1.723 nan 8.250 nan 0.000 0.484 121 G N 3.953 112.764 108.800 0.018 0.000 2.536 121 G HA2 -0.362 3.591 3.960 -0.013 0.000 0.280 121 G HA3 -0.362 3.591 3.960 -0.013 0.000 0.280 121 G C 0.236 175.155 174.900 0.031 0.000 1.152 121 G CA 0.593 45.708 45.100 0.024 0.000 0.970 121 G HN 0.662 nan 8.290 nan 0.000 0.549 122 D N 0.990 121.410 120.400 0.034 0.000 2.305 122 D HA 0.182 4.814 4.640 -0.013 0.000 0.206 122 D C 1.328 177.652 176.300 0.040 0.000 0.974 122 D CA 1.002 55.028 54.000 0.044 0.000 0.871 122 D CB 0.185 41.013 40.800 0.047 0.000 0.947 122 D HN 0.532 nan 8.370 nan 0.000 0.516 123 K N 0.896 121.313 120.400 0.027 0.000 2.322 123 K HA 0.324 4.636 4.320 -0.013 0.000 0.283 123 K C -0.948 175.652 176.600 -0.000 0.000 1.042 123 K CA -0.186 56.108 56.287 0.012 0.000 0.958 123 K CB 0.417 32.920 32.500 0.005 0.000 0.984 123 K HN -0.160 nan 8.250 nan 0.000 0.473 124 I N 3.681 124.241 120.570 -0.016 0.000 2.647 124 I HA 0.231 4.394 4.170 -0.013 0.000 0.295 124 I C -1.097 174.981 176.117 -0.065 0.000 1.078 124 I CA -0.698 60.581 61.300 -0.034 0.000 1.048 124 I CB 2.324 40.307 38.000 -0.028 0.000 1.239 124 I HN 0.269 nan 8.210 nan 0.000 0.421 125 V N 6.181 126.054 119.914 -0.069 0.000 2.376 125 V HA 0.384 4.496 4.120 -0.013 0.000 0.287 125 V C -0.682 175.352 176.094 -0.100 0.000 1.015 125 V CA -0.699 61.554 62.300 -0.078 0.000 0.834 125 V CB 1.627 33.418 31.823 -0.053 0.000 1.001 125 V HN 0.473 nan 8.190 nan 0.000 0.428 126 L N 5.790 126.939 121.223 -0.125 0.000 2.268 126 L HA 0.768 5.101 4.340 -0.013 0.000 0.289 126 L C 0.616 177.412 176.870 -0.124 0.000 1.064 126 L CA 0.374 55.127 54.840 -0.145 0.000 0.824 126 L CB 0.614 42.564 42.059 -0.182 0.000 1.202 126 L HN 0.638 nan 8.230 nan 0.000 0.433 127 G N 6.493 115.212 108.800 -0.134 0.000 2.322 127 G HA2 0.607 4.560 3.960 -0.013 0.000 0.309 127 G HA3 0.607 4.560 3.960 -0.013 0.000 0.309 127 G C -0.783 174.016 174.900 -0.169 0.000 1.121 127 G CA -0.445 44.570 45.100 -0.141 0.000 0.886 127 G HN 0.601 nan 8.290 nan 0.000 0.447 128 I N 2.105 122.602 120.570 -0.121 0.000 2.468 128 I HA 0.403 4.566 4.170 -0.013 0.000 0.285 128 I C 0.369 176.472 176.117 -0.023 0.000 1.039 128 I CA -0.841 60.394 61.300 -0.108 0.000 1.074 128 I CB 2.431 40.390 38.000 -0.069 0.000 1.228 128 I HN 0.552 nan 8.210 nan 0.000 0.436 129 G N 6.669 115.431 108.800 -0.064 0.000 2.384 129 G HA2 0.604 4.557 3.960 -0.013 0.000 0.316 129 G HA3 0.604 4.557 3.960 -0.013 0.000 0.316 129 G C -1.402 173.772 174.900 0.456 0.000 1.160 129 G CA -0.326 44.976 45.100 0.337 0.000 0.936 129 G HN 0.372 nan 8.290 nan 0.000 0.455 130 L N 2.430 123.832 121.223 0.299 0.000 2.333 130 L HA 0.517 4.849 4.340 -0.013 0.000 0.280 130 L C -0.752 176.119 176.870 0.001 0.000 1.004 130 L CA -1.121 53.800 54.840 0.135 0.000 0.820 130 L CB 1.657 43.705 42.059 -0.018 0.000 1.247 130 L HN 0.323 nan 8.230 nan 0.000 0.416 131 N N 3.901 122.684 118.700 0.138 0.000 2.420 131 N HA 0.261 4.993 4.740 -0.013 0.000 0.262 131 N C 0.288 175.774 175.510 -0.040 0.000 1.144 131 N CA -0.038 53.060 53.050 0.081 0.000 0.952 131 N CB 1.838 40.404 38.487 0.131 0.000 1.081 131 N HN 0.556 nan 8.380 nan 0.000 0.480 132 V N 2.344 122.194 119.914 -0.106 0.000 3.430 132 V HA 0.137 4.250 4.120 -0.013 0.000 0.211 132 V C 1.192 177.239 176.094 -0.077 0.000 1.173 132 V CA 0.248 62.473 62.300 -0.126 0.000 1.310 132 V CB 0.045 31.749 31.823 -0.197 0.000 1.361 132 V HN 0.567 nan 8.190 nan 0.000 0.512 133 N N 1.250 119.906 118.700 -0.074 0.000 2.184 133 N HA 0.096 4.828 4.740 -0.013 0.000 0.206 133 N C 0.169 175.676 175.510 -0.005 0.000 1.151 133 N CA -0.065 52.964 53.050 -0.036 0.000 0.878 133 N CB 0.161 38.623 38.487 -0.041 0.000 1.014 133 N HN 0.666 nan 8.380 nan 0.000 0.512 134 N N 1.229 119.937 118.700 0.015 0.000 2.467 134 N HA 0.045 4.777 4.740 -0.013 0.000 0.262 134 N C -0.344 175.198 175.510 0.053 0.000 1.234 134 N CA 0.136 53.227 53.050 0.068 0.000 0.952 134 N CB 1.233 39.827 38.487 0.180 0.000 1.158 134 N HN -0.138 nan 8.380 nan 0.000 0.463 135 K N 0.319 120.746 120.400 0.044 0.000 2.322 135 K HA 0.240 4.552 4.320 -0.013 0.000 0.283 135 K C 0.212 176.816 176.600 0.006 0.000 1.042 135 K CA -0.691 55.606 56.287 0.017 0.000 0.958 135 K CB 1.162 33.666 32.500 0.007 0.000 0.984 135 K HN 0.543 nan 8.250 nan 0.000 0.473 136 V N 0.334 120.242 119.914 -0.011 0.000 3.234 136 V HA 0.631 4.743 4.120 -0.013 0.000 0.317 136 V C -2.372 173.682 176.094 -0.066 0.000 1.147 136 V CA -1.922 60.351 62.300 -0.044 0.000 1.037 136 V CB 0.732 32.538 31.823 -0.028 0.000 1.148 136 V HN 0.601 nan 8.190 nan 0.000 0.455 137 P HA 0.385 nan 4.420 nan 0.000 0.279 137 P C -0.832 176.435 177.300 -0.054 0.000 1.276 137 P CA -0.762 62.283 63.100 -0.090 0.000 0.801 137 P CB 0.296 31.916 31.700 -0.133 0.000 1.127 138 N N 0.275 118.951 118.700 -0.041 0.000 2.492 138 N HA 0.235 4.968 4.740 -0.013 0.000 0.262 138 N C 1.275 176.776 175.510 -0.014 0.000 1.202 138 N CA 1.472 54.509 53.050 -0.022 0.000 0.926 138 N CB 0.595 39.071 38.487 -0.017 0.000 1.078 138 N HN 0.790 nan 8.380 nan 0.000 0.454 139 G N 0.051 108.852 108.800 0.001 0.000 2.217 139 G HA2 -0.241 3.711 3.960 -0.013 0.000 0.246 139 G HA3 -0.241 3.711 3.960 -0.013 0.000 0.246 139 G C 0.244 175.158 174.900 0.023 0.000 0.990 139 G CA 0.340 45.449 45.100 0.016 0.000 0.627 139 G HN 0.885 nan 8.290 nan 0.000 0.522 140 A N -1.044 121.779 122.820 0.006 0.000 2.239 140 A HA 0.959 5.271 4.320 -0.013 0.000 0.303 140 A C 0.407 178.003 177.584 0.020 0.000 1.114 140 A CA 0.895 52.940 52.037 0.012 0.000 0.871 140 A CB 1.424 20.410 19.000 -0.023 0.000 1.201 140 A HN 1.440 nan 8.150 nan 0.000 0.506 141 T N -1.597 112.975 114.554 0.030 0.000 2.787 141 T HA 0.667 5.009 4.350 -0.013 0.000 0.297 141 T C -0.787 173.933 174.700 0.033 0.000 1.221 141 T CA 0.222 62.339 62.100 0.028 0.000 1.006 141 T CB 1.207 70.094 68.868 0.031 0.000 1.328 141 T HN 1.936 nan 8.240 nan 0.000 0.509 142 S N 1.042 116.756 115.700 0.024 0.000 2.638 142 S HA 0.459 4.922 4.470 -0.013 0.000 0.274 142 S C 1.215 175.816 174.600 0.002 0.000 1.157 142 S CA -0.897 57.314 58.200 0.018 0.000 0.826 142 S CB 1.165 64.374 63.200 0.015 0.000 1.139 142 S HN 0.743 nan 8.310 nan 0.000 0.474 143 M N 1.332 120.920 119.600 -0.020 0.000 2.080 143 M HA -0.116 4.356 4.480 -0.013 0.000 0.260 143 M C 2.258 178.549 176.300 -0.014 0.000 1.068 143 M CA 2.319 57.600 55.300 -0.031 0.000 1.109 143 M CB -0.797 31.747 32.600 -0.094 0.000 1.342 143 M HN 0.922 nan 8.290 nan 0.000 0.405 144 K N 1.098 121.487 120.400 -0.019 0.000 2.097 144 K HA -0.093 4.219 4.320 -0.013 0.000 0.205 144 K C 1.684 178.287 176.600 0.004 0.000 1.050 144 K CA 1.298 57.582 56.287 -0.006 0.000 0.938 144 K CB -0.401 32.092 32.500 -0.010 0.000 0.718 144 K HN 0.313 nan 8.250 nan 0.000 0.442 145 L N 0.825 122.050 121.223 0.004 0.000 2.201 145 L HA -0.084 4.249 4.340 -0.013 0.000 0.212 145 L C 2.282 179.159 176.870 0.011 0.000 1.105 145 L CA 0.938 55.783 54.840 0.008 0.000 0.775 145 L CB -0.264 41.800 42.059 0.009 0.000 0.913 145 L HN 0.318 nan 8.230 nan 0.000 0.440 146 E N -0.117 120.090 120.200 0.012 0.000 2.170 146 E HA -0.034 4.309 4.350 -0.013 0.000 0.191 146 E C 2.182 178.793 176.600 0.019 0.000 0.981 146 E CA 0.830 57.239 56.400 0.015 0.000 0.830 146 E CB 0.216 29.926 29.700 0.016 0.000 0.775 146 E HN 0.489 nan 8.360 nan 0.000 0.470 147 L N -0.951 120.286 121.223 0.023 0.000 2.513 147 L HA 0.204 4.536 4.340 -0.013 0.000 0.222 147 L C 1.516 178.400 176.870 0.024 0.000 1.096 147 L CA 0.538 55.396 54.840 0.031 0.000 0.857 147 L CB 0.193 42.281 42.059 0.048 0.000 1.026 147 L HN 0.218 nan 8.230 nan 0.000 0.469 148 G N 0.382 109.192 108.800 0.018 0.000 2.176 148 G HA2 -0.281 3.671 3.960 -0.013 0.000 0.253 148 G HA3 -0.281 3.671 3.960 -0.013 0.000 0.253 148 G C 0.270 175.179 174.900 0.015 0.000 0.979 148 G CA 0.317 45.426 45.100 0.014 0.000 0.641 148 G HN 0.489 nan 8.290 nan 0.000 0.530 149 S N -0.955 114.756 115.700 0.018 0.000 2.556 149 S HA 0.696 5.158 4.470 -0.013 0.000 0.271 149 S C -0.700 173.910 174.600 0.017 0.000 1.135 149 S CA -0.750 57.461 58.200 0.018 0.000 0.858 149 S CB 2.351 65.566 63.200 0.024 0.000 1.114 149 S HN 0.317 nan 8.310 nan 0.000 0.468 150 E N 0.803 121.009 120.200 0.011 0.000 2.383 150 E HA 0.384 4.727 4.350 -0.013 0.000 0.264 150 E C -0.614 175.992 176.600 0.010 0.000 1.050 150 E CA -0.425 55.977 56.400 0.002 0.000 0.896 150 E CB 1.100 30.798 29.700 -0.002 0.000 0.982 150 E HN 0.476 nan 8.360 nan 0.000 0.424 151 V N 3.910 123.816 119.914 -0.013 0.000 2.532 151 V HA 0.219 4.331 4.120 -0.013 0.000 0.295 151 V C -2.228 173.854 176.094 -0.021 0.000 1.041 151 V CA -2.112 60.183 62.300 -0.008 0.000 0.926 151 V CB 1.296 33.053 31.823 -0.110 0.000 0.992 151 V HN 0.578 nan 8.190 nan 0.000 0.457 152 P HA 0.103 nan 4.420 nan 0.000 0.269 152 P C 0.595 177.885 177.300 -0.016 0.000 1.263 152 P CA -0.182 62.933 63.100 0.025 0.000 0.813 152 P CB 0.575 32.322 31.700 0.077 0.000 0.868 153 L N 4.694 125.888 121.223 -0.050 0.000 2.189 153 L HA -0.161 4.171 4.340 -0.013 0.000 0.214 153 L C 1.628 178.489 176.870 -0.015 0.000 1.097 153 L CA 1.745 56.540 54.840 -0.075 0.000 0.764 153 L CB -0.926 41.077 42.059 -0.093 0.000 0.900 153 L HN 0.329 nan 8.230 nan 0.000 0.436 154 L N -2.124 119.111 121.223 0.019 0.000 2.209 154 L HA -0.041 4.291 4.340 -0.013 0.000 0.207 154 L C 2.391 179.359 176.870 0.163 0.000 1.094 154 L CA 1.226 56.123 54.840 0.094 0.000 0.790 154 L CB -0.293 41.793 42.059 0.044 0.000 0.932 154 L HN 0.133 nan 8.230 nan 0.000 0.447 155 S N -0.727 115.055 115.700 0.136 0.000 2.359 155 S HA -0.197 4.265 4.470 -0.013 0.000 0.224 155 S C 1.905 176.644 174.600 0.232 0.000 1.035 155 S CA 1.677 60.014 58.200 0.229 0.000 1.018 155 S CB -0.481 62.932 63.200 0.355 0.000 0.876 155 S HN 0.350 nan 8.310 nan 0.000 0.448 156 V N 1.449 121.371 119.914 0.014 0.000 2.295 156 V HA -0.172 3.940 4.120 -0.013 0.000 0.246 156 V C 1.873 177.964 176.094 -0.006 0.000 1.049 156 V CA 1.957 64.153 62.300 -0.174 0.000 1.024 156 V CB -0.886 30.724 31.823 -0.355 0.000 0.648 156 V HN 0.466 nan 8.190 nan 0.000 0.447 157 F N 1.479 121.381 119.950 -0.079 0.000 2.025 157 F HA -0.236 4.282 4.527 -0.016 0.000 0.297 157 F C 2.645 178.438 175.800 -0.012 0.000 1.132 157 F CA 2.017 59.986 58.000 -0.051 0.000 1.191 157 F CB -0.474 38.499 39.000 -0.045 0.000 0.963 157 F HN -0.050 nan 8.300 nan 0.000 0.481 158 R N -0.034 120.453 120.500 -0.021 0.000 2.113 158 R HA -0.240 4.093 4.340 -0.013 0.000 0.231 158 R C 2.533 178.757 176.300 -0.127 0.000 1.129 158 R CA 1.875 57.912 56.100 -0.104 0.000 0.915 158 R CB -1.424 28.916 30.300 0.067 0.000 0.837 158 R HN 0.427 nan 8.270 nan 0.000 0.430 159 S N 0.936 116.639 115.700 0.005 0.000 2.390 159 S HA -0.231 4.232 4.470 -0.013 0.000 0.234 159 S C 1.963 176.545 174.600 -0.031 0.000 1.063 159 S CA 1.906 60.129 58.200 0.039 0.000 1.108 159 S CB -0.373 62.950 63.200 0.205 0.000 0.975 159 S HN 0.294 nan 8.310 nan 0.000 0.442 160 L N 1.586 122.763 121.223 -0.078 0.000 1.976 160 L HA -0.019 4.313 4.340 -0.013 0.000 0.209 160 L C 2.182 178.950 176.870 -0.171 0.000 1.071 160 L CA 1.872 56.645 54.840 -0.111 0.000 0.746 160 L CB -0.745 41.238 42.059 -0.127 0.000 0.890 160 L HN 0.359 nan 8.230 nan 0.000 0.432 161 I N -0.223 120.152 120.570 -0.325 0.000 2.315 161 I HA -0.292 3.870 4.170 -0.013 0.000 0.251 161 I C 2.314 178.320 176.117 -0.186 0.000 1.125 161 I CA 1.785 62.885 61.300 -0.334 0.000 1.392 161 I CB -2.031 35.606 38.000 -0.605 0.000 1.065 161 I HN 0.379 nan 8.210 nan 0.000 0.424 162 T N 0.758 115.225 114.554 -0.146 0.000 2.857 162 T HA -0.059 4.283 4.350 -0.013 0.000 0.266 162 T C 1.750 176.426 174.700 -0.040 0.000 1.048 162 T CA 0.899 62.956 62.100 -0.072 0.000 1.139 162 T CB -0.151 68.688 68.868 -0.048 0.000 0.874 162 T HN 0.301 nan 8.240 nan 0.000 0.455 163 N N 1.475 120.151 118.700 -0.040 0.000 2.142 163 N HA 0.066 4.799 4.740 -0.013 0.000 0.186 163 N C 1.904 177.409 175.510 -0.009 0.000 1.023 163 N CA 0.804 53.846 53.050 -0.015 0.000 0.852 163 N CB -0.446 38.035 38.487 -0.010 0.000 0.998 163 N HN 0.332 nan 8.380 nan 0.000 0.424 164 L N 0.798 121.999 121.223 -0.036 0.000 2.127 164 L HA -0.196 4.136 4.340 -0.013 0.000 0.211 164 L C 2.015 178.896 176.870 0.019 0.000 1.089 164 L CA 1.127 55.948 54.840 -0.031 0.000 0.757 164 L CB -0.375 41.632 42.059 -0.086 0.000 0.899 164 L HN 0.114 nan 8.230 nan 0.000 0.434 165 D N -0.088 120.319 120.400 0.012 0.000 2.097 165 D HA -0.214 4.419 4.640 -0.013 0.000 0.197 165 D C 2.288 178.645 176.300 0.095 0.000 0.984 165 D CA 0.967 55.002 54.000 0.060 0.000 0.826 165 D CB 0.147 40.961 40.800 0.023 0.000 0.973 165 D HN -0.085 nan 8.370 nan 0.000 0.460 166 R N 0.029 120.564 120.500 0.059 0.000 2.075 166 R HA 0.094 4.426 4.340 -0.013 0.000 0.232 166 R C 2.277 178.623 176.300 0.077 0.000 1.126 166 R CA 1.013 57.147 56.100 0.056 0.000 0.963 166 R CB -0.752 29.568 30.300 0.034 0.000 0.858 166 R HN 0.281 nan 8.270 nan 0.000 0.435 167 L N -0.692 120.581 121.223 0.084 0.000 2.131 167 L HA -0.173 4.159 4.340 -0.013 0.000 0.210 167 L C 2.018 178.992 176.870 0.173 0.000 1.092 167 L CA 1.262 56.165 54.840 0.105 0.000 0.759 167 L CB -0.492 41.611 42.059 0.073 0.000 0.903 167 L HN 0.233 nan 8.230 nan 0.000 0.435 168 Y N 0.299 120.625 120.300 0.044 0.000 2.286 168 Y HA -0.112 4.430 4.550 -0.013 0.000 0.293 168 Y C 2.239 178.235 175.900 0.160 0.000 1.124 168 Y CA 1.057 59.205 58.100 0.079 0.000 1.178 168 Y CB -0.073 38.390 38.460 0.005 0.000 1.010 168 Y HN -0.031 nan 8.280 nan 0.000 0.536 169 L N 0.049 121.285 121.223 0.022 0.000 1.994 169 L HA -0.284 4.048 4.340 -0.013 0.000 0.208 169 L C 2.126 178.965 176.870 -0.053 0.000 1.071 169 L CA 1.613 56.419 54.840 -0.056 0.000 0.745 169 L CB -0.715 41.353 42.059 0.014 0.000 0.892 169 L HN 0.219 nan 8.230 nan 0.000 0.431 170 N N -0.075 118.633 118.700 0.014 0.000 2.166 170 N HA -0.230 4.502 4.740 -0.013 0.000 0.186 170 N C 1.690 177.213 175.510 0.021 0.000 1.019 170 N CA 1.285 54.345 53.050 0.018 0.000 0.856 170 N CB -0.516 37.999 38.487 0.046 0.000 0.993 170 N HN 0.241 nan 8.380 nan 0.000 0.426 171 F N 1.787 121.682 119.950 -0.093 0.000 2.126 171 F HA -0.065 4.454 4.527 -0.013 0.000 0.299 171 F C 1.945 177.658 175.800 -0.144 0.000 1.096 171 F CA 1.092 59.039 58.000 -0.089 0.000 1.255 171 F CB -0.245 38.721 39.000 -0.057 0.000 0.997 171 F HN -0.058 nan 8.300 nan 0.000 0.479 172 L N 0.000 121.083 121.223 -0.233 0.000 2.201 172 L HA -0.180 4.152 4.340 -0.013 0.000 0.212 172 L C 2.279 179.005 176.870 -0.240 0.000 1.105 172 L CA 1.245 55.903 54.840 -0.304 0.000 0.775 172 L CB -0.654 41.240 42.059 -0.276 0.000 0.913 172 L HN 0.123 nan 8.230 nan 0.000 0.440 173 K N -0.412 119.883 120.400 -0.176 0.000 2.116 173 K HA -0.021 4.291 4.320 -0.013 0.000 0.203 173 K C 0.428 176.943 176.600 -0.141 0.000 1.052 173 K CA 0.568 56.780 56.287 -0.124 0.000 0.952 173 K CB 0.103 32.557 32.500 -0.076 0.000 0.729 173 K HN 0.086 nan 8.250 nan 0.000 0.446 174 N N -0.771 117.818 118.700 -0.185 0.000 2.976 174 N HA 0.116 4.848 4.740 -0.013 0.000 0.249 174 N C -2.765 172.607 175.510 -0.230 0.000 1.258 174 N CA -1.224 51.722 53.050 -0.174 0.000 0.864 174 N CB 1.479 39.915 38.487 -0.086 0.000 1.551 174 N HN -0.284 nan 8.380 nan 0.000 0.607 175 P HA -0.034 nan 4.420 nan 0.000 0.226 175 P C 1.115 178.395 177.300 -0.034 0.000 1.146 175 P CA 0.918 63.755 63.100 -0.438 0.000 0.773 175 P CB 0.344 31.774 31.700 -0.450 0.000 0.772 176 M N -1.348 118.240 119.600 -0.020 0.000 2.394 176 M HA -0.022 4.450 4.480 -0.013 0.000 0.266 176 M C 1.140 177.472 176.300 0.054 0.000 1.098 176 M CA 1.268 56.592 55.300 0.041 0.000 1.149 176 M CB -0.927 31.687 32.600 0.024 0.000 1.369 176 M HN -0.241 nan 8.290 nan 0.000 0.450 177 D N 0.076 120.499 120.400 0.038 0.000 2.228 177 D HA -0.188 4.444 4.640 -0.013 0.000 0.203 177 D C 1.763 178.107 176.300 0.072 0.000 0.988 177 D CA 1.037 55.063 54.000 0.044 0.000 0.864 177 D CB -0.370 40.451 40.800 0.035 0.000 0.928 177 D HN 0.292 nan 8.370 nan 0.000 0.469 178 I N 0.112 120.760 120.570 0.129 0.000 2.546 178 I HA -0.115 4.048 4.170 -0.013 0.000 0.255 178 I C 1.838 178.003 176.117 0.080 0.000 1.163 178 I CA 0.787 62.178 61.300 0.150 0.000 1.457 178 I CB -0.027 38.142 38.000 0.282 0.000 1.092 178 I HN -0.042 nan 8.210 nan 0.000 0.434 179 L N 0.128 121.389 121.223 0.064 0.000 2.201 179 L HA -0.174 4.159 4.340 -0.013 0.000 0.212 179 L C 2.042 178.886 176.870 -0.043 0.000 1.105 179 L CA 0.931 55.758 54.840 -0.022 0.000 0.775 179 L CB -0.703 41.368 42.059 0.020 0.000 0.913 179 L HN 0.274 nan 8.230 nan 0.000 0.440 180 N N -0.092 118.605 118.700 -0.006 0.000 2.106 180 N HA -0.116 4.616 4.740 -0.013 0.000 0.188 180 N C 1.864 177.364 175.510 -0.016 0.000 1.029 180 N CA 1.091 54.136 53.050 -0.009 0.000 0.848 180 N CB -0.269 38.221 38.487 0.005 0.000 1.007 180 N HN 0.180 nan 8.380 nan 0.000 0.423 181 L N -0.159 121.060 121.223 -0.006 0.000 2.017 181 L HA -0.138 4.194 4.340 -0.013 0.000 0.208 181 L C 2.136 178.987 176.870 -0.031 0.000 1.073 181 L CA 0.807 55.644 54.840 -0.006 0.000 0.745 181 L CB -0.584 41.484 42.059 0.016 0.000 0.894 181 L HN 0.022 nan 8.230 nan 0.000 0.432 182 V N -0.049 119.821 119.914 -0.074 0.000 2.287 182 V HA -0.334 3.778 4.120 -0.013 0.000 0.248 182 V C 2.685 178.714 176.094 -0.109 0.000 1.053 182 V CA 1.879 64.091 62.300 -0.146 0.000 1.027 182 V CB -0.573 31.006 31.823 -0.407 0.000 0.646 182 V HN 0.424 nan 8.190 nan 0.000 0.447 183 R N 0.063 120.504 120.500 -0.097 0.000 2.122 183 R HA -0.221 4.111 4.340 -0.013 0.000 0.236 183 R C 2.000 178.284 176.300 -0.026 0.000 1.129 183 R CA 2.041 58.109 56.100 -0.054 0.000 0.925 183 R CB -0.799 29.478 30.300 -0.037 0.000 0.850 183 R HN 0.526 nan 8.270 nan 0.000 0.431 184 D N -0.139 120.249 120.400 -0.020 0.000 2.354 184 D HA -0.116 4.517 4.640 -0.013 0.000 0.216 184 D C 0.949 177.247 176.300 -0.003 0.000 0.970 184 D CA 1.018 55.014 54.000 -0.008 0.000 0.905 184 D CB -0.121 40.676 40.800 -0.005 0.000 0.903 184 D HN 0.326 nan 8.370 nan 0.000 0.508 185 N N -0.707 117.989 118.700 -0.006 0.000 2.168 185 N HA 0.056 4.788 4.740 -0.013 0.000 0.216 185 N C 0.553 176.073 175.510 0.015 0.000 1.259 185 N CA -0.176 52.877 53.050 0.004 0.000 0.902 185 N CB 1.221 39.710 38.487 0.004 0.000 1.079 185 N HN 0.194 nan 8.380 nan 0.000 0.507 186 M N 1.267 120.873 119.600 0.011 0.000 2.226 186 M HA 0.221 4.694 4.480 -0.013 0.000 0.324 186 M C -0.301 176.035 176.300 0.060 0.000 1.112 186 M CA 0.176 55.501 55.300 0.041 0.000 1.176 186 M CB 0.851 33.470 32.600 0.032 0.000 1.430 186 M HN -0.128 nan 8.290 nan 0.000 0.462 187 I N 5.582 126.209 120.570 0.096 0.000 2.256 187 I HA 0.168 4.330 4.170 -0.013 0.000 0.294 187 I C -0.708 175.463 176.117 0.090 0.000 1.127 187 I CA -0.194 61.173 61.300 0.110 0.000 1.247 187 I CB -0.214 37.890 38.000 0.174 0.000 1.460 187 I HN 0.605 nan 8.210 nan 0.000 0.511 188 L N 3.665 124.924 121.223 0.060 0.000 2.464 188 L HA 0.699 5.031 4.340 -0.013 0.000 0.264 188 L C 1.378 178.266 176.870 0.030 0.000 1.062 188 L CA -0.762 54.098 54.840 0.033 0.000 0.935 188 L CB 0.540 42.608 42.059 0.015 0.000 1.603 188 L HN 0.600 nan 8.230 nan 0.000 0.528 189 G N -0.054 108.753 108.800 0.012 0.000 2.283 189 G HA2 -0.179 3.774 3.960 -0.013 0.000 0.280 189 G HA3 -0.179 3.774 3.960 -0.013 0.000 0.280 189 G C -0.495 174.414 174.900 0.016 0.000 1.029 189 G CA 0.677 45.784 45.100 0.012 0.000 0.840 189 G HN 0.405 nan 8.290 nan 0.000 0.505 190 V N -1.310 118.610 119.914 0.010 0.000 3.160 190 V HA 0.817 4.930 4.120 -0.013 0.000 0.310 190 V C 0.344 176.429 176.094 -0.015 0.000 1.181 190 V CA -1.229 61.074 62.300 0.005 0.000 1.047 190 V CB 1.941 33.774 31.823 0.017 0.000 1.068 190 V HN 0.469 nan 8.190 nan 0.000 0.441 191 R N 1.396 121.881 120.500 -0.025 0.000 2.357 191 R HA 0.713 5.045 4.340 -0.013 0.000 0.296 191 R C -1.012 175.255 176.300 -0.055 0.000 1.052 191 R CA 0.002 56.082 56.100 -0.034 0.000 0.988 191 R CB 1.388 31.672 30.300 -0.027 0.000 1.025 191 R HN 0.811 nan 8.270 nan 0.000 0.469 192 V N 0.064 119.937 119.914 -0.068 0.000 3.159 192 V HA 0.608 4.720 4.120 -0.013 0.000 0.308 192 V C -1.354 174.662 176.094 -0.129 0.000 1.190 192 V CA -1.137 61.110 62.300 -0.089 0.000 1.037 192 V CB 1.961 33.734 31.823 -0.084 0.000 1.060 192 V HN 0.801 nan 8.190 nan 0.000 0.437 193 K N 1.444 121.764 120.400 -0.135 0.000 2.203 193 K HA 0.781 5.093 4.320 -0.013 0.000 0.251 193 K C -1.336 175.118 176.600 -0.244 0.000 0.944 193 K CA -0.802 55.373 56.287 -0.186 0.000 0.829 193 K CB 1.696 34.131 32.500 -0.107 0.000 1.125 193 K HN 0.732 nan 8.250 nan 0.000 0.430 201 E N 0.231 120.480 120.200 0.082 0.000 2.227 201 E HA 0.728 5.071 4.350 -0.013 0.000 0.268 201 E C -0.366 176.290 176.600 0.093 0.000 0.907 201 E CA -0.983 55.391 56.400 -0.043 0.000 0.786 201 E CB 2.410 32.109 29.700 -0.000 0.000 1.191 201 E HN 1.042 nan 8.360 nan 0.000 0.411 202 G N 1.025 109.823 108.800 -0.003 0.000 2.731 202 G HA2 0.525 4.477 3.960 -0.013 0.000 0.309 202 G HA3 0.525 4.477 3.960 -0.013 0.000 0.309 202 G C -1.726 173.177 174.900 0.004 0.000 1.273 202 G CA -0.582 44.560 45.100 0.069 0.000 0.798 202 G HN 0.352 nan 8.290 nan 0.000 0.509 203 I N 1.271 121.848 120.570 0.011 0.000 2.382 203 I HA 0.646 4.809 4.170 -0.013 0.000 0.286 203 I C 0.578 176.678 176.117 -0.028 0.000 1.002 203 I CA -0.620 60.674 61.300 -0.010 0.000 1.135 203 I CB 1.333 39.334 38.000 0.001 0.000 1.288 203 I HN 0.692 nan 8.210 nan 0.000 0.448 204 A N 6.662 129.456 122.820 -0.044 0.000 2.444 204 A HA 0.281 4.593 4.320 -0.013 0.000 0.287 204 A C 0.785 178.344 177.584 -0.042 0.000 1.195 204 A CA 0.109 52.108 52.037 -0.065 0.000 0.858 204 A CB -0.104 18.861 19.000 -0.059 0.000 1.117 204 A HN 0.877 nan 8.150 nan 0.000 0.521 205 E N 1.338 121.509 120.200 -0.048 0.000 2.075 205 E HA 0.046 4.389 4.350 -0.013 0.000 0.193 205 E C 0.005 176.586 176.600 -0.030 0.000 0.950 205 E CA 0.257 56.639 56.400 -0.030 0.000 0.859 205 E CB 0.238 29.924 29.700 -0.023 0.000 0.846 205 E HN 0.814 nan 8.360 nan 0.000 0.467 206 D N -0.880 119.494 120.400 -0.042 0.000 2.958 206 D HA 0.402 5.035 4.640 -0.013 0.000 0.306 206 D C -1.310 174.962 176.300 -0.047 0.000 1.226 206 D CA -0.656 53.325 54.000 -0.032 0.000 1.032 206 D CB 1.549 42.340 40.800 -0.016 0.000 1.400 206 D HN 0.071 nan 8.370 nan 0.000 0.587 207 I N -0.932 119.629 120.570 -0.015 0.000 2.722 207 I HA 0.519 4.682 4.170 -0.013 0.000 0.295 207 I C -0.947 175.201 176.117 0.052 0.000 1.161 207 I CA -1.004 60.307 61.300 0.019 0.000 1.032 207 I CB 2.158 40.191 38.000 0.055 0.000 1.244 207 I HN 0.178 nan 8.210 nan 0.000 0.421 208 D N 3.238 123.697 120.400 0.097 0.000 2.451 208 D HA 0.108 4.741 4.640 -0.013 0.000 0.259 208 D C 0.916 177.309 176.300 0.156 0.000 1.201 208 D CA -0.180 53.889 54.000 0.115 0.000 1.028 208 D CB 0.560 41.438 40.800 0.129 0.000 1.095 208 D HN 0.724 nan 8.370 nan 0.000 0.539 209 D N -0.230 120.262 120.400 0.153 0.000 2.149 209 D HA -0.289 4.344 4.640 -0.013 0.000 0.194 209 D C 1.479 177.933 176.300 0.256 0.000 1.001 209 D CA 0.999 55.100 54.000 0.169 0.000 0.849 209 D CB -0.570 40.318 40.800 0.146 0.000 0.939 209 D HN 0.383 nan 8.370 nan 0.000 0.449 210 F N 1.204 121.237 119.950 0.138 0.000 2.802 210 F HA 0.276 4.796 4.527 -0.012 0.000 0.300 210 F C 1.677 177.641 175.800 0.274 0.000 1.168 210 F CA 0.744 58.848 58.000 0.172 0.000 1.433 210 F CB -0.014 39.068 39.000 0.136 0.000 1.115 210 F HN 0.237 nan 8.300 nan 0.000 0.582 211 G N 1.663 110.625 108.800 0.271 0.000 2.143 211 G HA2 -0.326 3.626 3.960 -0.013 0.000 0.248 211 G HA3 -0.326 3.626 3.960 -0.013 0.000 0.248 211 G C 0.514 175.762 174.900 0.579 0.000 0.991 211 G CA -0.006 45.350 45.100 0.426 0.000 0.689 211 G HN 0.432 nan 8.290 nan 0.000 0.522 212 R N -0.848 119.910 120.500 0.429 0.000 2.539 212 R HA 0.512 4.844 4.340 -0.013 0.000 0.275 212 R C 0.266 176.597 176.300 0.053 0.000 1.077 212 R CA -0.764 55.554 56.100 0.364 0.000 1.097 212 R CB 0.719 31.188 30.300 0.281 0.000 1.018 212 R HN 0.172 nan 8.270 nan 0.000 0.483 213 L N 4.784 125.722 121.223 -0.475 0.000 2.325 213 L HA 0.248 4.580 4.340 -0.013 0.000 0.284 213 L C -0.592 176.043 176.870 -0.392 0.000 1.089 213 L CA 0.319 54.695 54.840 -0.774 0.000 0.836 213 L CB 0.502 41.553 42.059 -1.680 0.000 1.184 213 L HN 0.492 nan 8.230 nan 0.000 0.444 214 I N 6.639 127.080 120.570 -0.215 0.000 2.347 214 I HA 0.179 4.342 4.170 -0.013 0.000 0.294 214 I C -0.274 175.778 176.117 -0.109 0.000 1.090 214 I CA 0.003 61.232 61.300 -0.118 0.000 1.314 214 I CB 0.190 38.154 38.000 -0.060 0.000 1.423 214 I HN 0.362 nan 8.210 nan 0.000 0.503 215 I N 6.501 127.025 120.570 -0.077 0.000 2.339 215 I HA 0.303 4.465 4.170 -0.013 0.000 0.290 215 I C 0.249 176.379 176.117 0.022 0.000 0.994 215 I CA -0.767 60.515 61.300 -0.029 0.000 1.191 215 I CB 1.367 39.373 38.000 0.010 0.000 1.343 215 I HN 0.473 nan 8.210 nan 0.000 0.458 216 R N 5.707 126.214 120.500 0.012 0.000 2.210 216 R HA 0.428 4.760 4.340 -0.013 0.000 0.338 216 R C -0.304 176.022 176.300 0.042 0.000 1.062 216 R CA -0.157 55.953 56.100 0.017 0.000 0.902 216 R CB 0.156 30.458 30.300 0.004 0.000 1.050 216 R HN 0.569 nan 8.270 nan 0.000 0.461 222 V N 1.440 121.341 119.914 -0.023 0.000 2.439 222 V HA 0.302 4.414 4.120 -0.013 0.000 0.271 222 V C -0.335 175.742 176.094 -0.029 0.000 1.040 222 V CA -0.052 62.236 62.300 -0.020 0.000 1.002 222 V CB 0.076 31.889 31.823 -0.016 0.000 1.000 222 V HN 0.511 nan 8.190 nan 0.000 0.477 223 K N 4.249 124.636 120.400 -0.022 0.000 2.502 223 K HA 0.473 4.785 4.320 -0.013 0.000 0.254 223 K C -0.625 175.967 176.600 -0.012 0.000 0.947 223 K CA -0.492 55.779 56.287 -0.027 0.000 0.834 223 K CB 1.572 34.034 32.500 -0.064 0.000 1.112 223 K HN 0.569 nan 8.250 nan 0.000 0.427 224 K N 1.962 122.344 120.400 -0.029 0.000 2.276 224 K HA 0.352 4.664 4.320 -0.013 0.000 0.285 224 K C -0.307 176.243 176.600 -0.083 0.000 1.062 224 K CA -0.648 55.607 56.287 -0.053 0.000 0.918 224 K CB 1.147 33.638 32.500 -0.015 0.000 1.055 224 K HN 0.159 nan 8.250 nan 0.000 0.477 225 V N 4.355 124.161 119.914 -0.181 0.000 2.743 225 V HA 0.264 4.376 4.120 -0.013 0.000 0.301 225 V C 0.885 176.871 176.094 -0.179 0.000 1.057 225 V CA -0.219 61.929 62.300 -0.254 0.000 1.006 225 V CB 1.427 33.022 31.823 -0.379 0.000 1.024 225 V HN 0.832 nan 8.190 nan 0.000 0.473 226 I N 1.222 121.714 120.570 -0.130 0.000 4.922 226 I HA 0.228 4.391 4.170 -0.013 0.000 0.331 226 I C -0.664 175.670 176.117 0.362 0.000 1.260 226 I CA -0.022 61.413 61.300 0.225 0.000 1.366 226 I CB 1.014 39.099 38.000 0.141 0.000 1.386 226 I HN 0.769 nan 8.210 nan 0.000 0.483 227 Y N -0.209 120.320 120.300 0.382 0.000 2.581 227 Y HA 0.874 5.416 4.550 -0.013 0.000 0.345 227 Y C -0.059 175.993 175.900 0.254 0.000 1.036 227 Y CA -1.042 57.228 58.100 0.283 0.000 1.042 227 Y CB 0.621 39.187 38.460 0.175 0.000 1.289 227 Y HN 0.060 nan 8.280 nan 0.000 0.471 228 G N 1.066 110.126 108.800 0.434 0.000 2.331 228 G HA2 0.236 4.189 3.960 -0.013 0.000 0.479 228 G HA3 0.236 4.189 3.960 -0.013 0.000 0.479 228 G C -2.083 172.958 174.900 0.234 0.000 1.262 228 G CA -0.690 44.593 45.100 0.303 0.000 1.029 228 G HN 0.795 nan 8.290 nan 0.000 0.487 229 D N -1.623 118.873 120.400 0.160 0.000 2.477 229 D HA 0.739 5.371 4.640 -0.013 0.000 0.234 229 D C -0.229 176.123 176.300 0.087 0.000 1.048 229 D CA -0.244 53.833 54.000 0.129 0.000 0.959 229 D CB 2.400 43.253 40.800 0.088 0.000 1.408 229 D HN 0.494 nan 8.370 nan 0.000 0.496 230 V N 0.151 120.117 119.914 0.087 0.000 3.078 230 V HA 0.795 4.908 4.120 -0.013 0.000 0.311 230 V C -0.445 175.661 176.094 0.019 0.000 1.138 230 V CA -0.588 61.733 62.300 0.036 0.000 1.007 230 V CB 1.976 33.848 31.823 0.081 0.000 1.045 230 V HN 0.560 nan 8.190 nan 0.000 0.432 231 S N 0.000 115.687 115.700 -0.021 0.000 2.498 231 S HA 0.000 4.462 4.470 -0.013 0.000 0.327 231 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 231 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517