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 2c9i_1_G DATA FIRST_RESID 1 DATA SEQUENCE MYPSIKETMR VQLSMEGSVN YHAFKCTGKG EGKPYEGTQS LNITITEGGP DATA SEQUENCE LPFAFDILSH AFXXXIKVFA KYPKEIPDFF KQSLPGGFSW ERVSTYEDGG DATA SEQUENCE VLSATQETSL QGDCIICKVK VLGTNFPANG PVMQKKTCGW EPSTETVIPR DATA SEQUENCE DGGLLLRDTP ALMLADGGHL SCFMETTYKS KKEVKLPELH FHHLRMEKLN DATA SEQUENCE ISDDWKTVEQ HESVVASYSQ VPSKLGHN 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 0.000 176.212 176.300 -0.147 0.000 1.140 1 M CA 0.000 55.225 55.300 -0.126 0.000 0.988 1 M CB 0.000 32.493 32.600 -0.178 0.000 1.302 2 Y N 2.199 122.614 120.300 0.190 0.000 2.429 2 Y HA 0.742 5.291 4.550 -0.001 0.000 0.342 2 Y C -2.407 173.548 175.900 0.091 0.000 1.004 2 Y CA -1.988 56.185 58.100 0.122 0.000 1.075 2 Y CB 1.186 39.708 38.460 0.104 0.000 1.214 2 Y HN -0.061 nan 8.280 nan 0.000 0.455 3 P HA 0.037 nan 4.420 nan 0.000 0.264 3 P C 0.173 177.537 177.300 0.107 0.000 1.193 3 P CA 0.952 64.117 63.100 0.108 0.000 0.763 3 P CB 0.694 32.437 31.700 0.072 0.000 0.810 4 S N 0.068 115.820 115.700 0.087 0.000 2.769 4 S HA -0.126 4.343 4.470 -0.000 0.000 0.264 4 S C 0.428 175.073 174.600 0.076 0.000 1.288 4 S CA 0.798 59.039 58.200 0.068 0.000 1.378 4 S CB -1.374 61.853 63.200 0.046 0.000 1.702 4 S HN 0.467 nan 8.310 nan 0.000 0.656 5 I N 2.650 123.290 120.570 0.117 0.000 2.287 5 I HA 0.330 4.499 4.170 -0.000 0.000 0.290 5 I C 0.682 176.939 176.117 0.233 0.000 1.069 5 I CA -0.154 61.208 61.300 0.102 0.000 1.237 5 I CB 0.418 38.422 38.000 0.006 0.000 1.418 5 I HN 0.122 nan 8.210 nan 0.000 0.481 6 K N 4.233 124.736 120.400 0.172 0.000 2.120 6 K HA 0.187 4.507 4.320 -0.000 0.000 0.245 6 K C 1.042 177.824 176.600 0.302 0.000 1.024 6 K CA -0.566 55.845 56.287 0.208 0.000 0.906 6 K CB 1.350 33.930 32.500 0.133 0.000 1.051 6 K HN 0.423 nan 8.250 nan 0.000 0.491 7 E N 0.112 120.476 120.200 0.273 0.000 2.265 7 E HA -0.118 4.231 4.350 -0.000 0.000 0.196 7 E C 0.213 176.959 176.600 0.242 0.000 0.996 7 E CA 0.948 57.529 56.400 0.302 0.000 0.832 7 E CB 0.283 30.090 29.700 0.178 0.000 0.756 7 E HN 0.381 nan 8.360 nan 0.000 0.491 8 T N 0.078 114.746 114.554 0.190 0.000 2.928 8 T HA 0.442 4.792 4.350 -0.000 0.000 0.296 8 T C -0.916 173.889 174.700 0.175 0.000 1.000 8 T CA -0.744 61.465 62.100 0.183 0.000 0.989 8 T CB 0.856 69.807 68.868 0.138 0.000 1.005 8 T HN -0.146 nan 8.240 nan 0.000 0.442 9 M N 3.435 123.178 119.600 0.238 0.000 2.602 9 M HA 0.577 5.057 4.480 -0.000 0.000 0.312 9 M C -0.253 176.196 176.300 0.249 0.000 1.181 9 M CA -0.876 54.557 55.300 0.221 0.000 0.910 9 M CB 2.608 35.319 32.600 0.185 0.000 1.723 9 M HN 0.534 nan 8.290 nan 0.000 0.459 10 R N 0.102 120.711 120.500 0.182 0.000 2.720 10 R HA 0.809 5.148 4.340 -0.000 0.000 0.272 10 R C -1.164 175.237 176.300 0.168 0.000 0.991 10 R CA -0.602 55.587 56.100 0.147 0.000 1.010 10 R CB 1.956 32.313 30.300 0.096 0.000 1.141 10 R HN 0.475 nan 8.270 nan 0.000 0.494 11 V N 1.972 121.968 119.914 0.136 0.000 2.531 11 V HA 0.311 4.431 4.120 -0.000 0.000 0.301 11 V C -1.008 175.146 176.094 0.101 0.000 1.034 11 V CA -0.753 61.632 62.300 0.143 0.000 0.865 11 V CB 1.691 33.611 31.823 0.161 0.000 0.995 11 V HN 0.619 nan 8.190 nan 0.000 0.424 12 Q N 4.283 124.140 119.800 0.094 0.000 2.333 12 Q HA 0.734 5.074 4.340 -0.000 0.000 0.268 12 Q C -1.656 174.396 176.000 0.088 0.000 1.007 12 Q CA -0.154 55.696 55.803 0.079 0.000 0.810 12 Q CB 1.838 30.611 28.738 0.058 0.000 1.264 12 Q HN 0.785 nan 8.270 nan 0.000 0.452 13 L N 2.923 124.211 121.223 0.108 0.000 2.386 13 L HA 0.820 5.160 4.340 -0.000 0.000 0.271 13 L C -1.300 175.651 176.870 0.135 0.000 0.993 13 L CA -0.341 54.580 54.840 0.135 0.000 0.819 13 L CB 2.127 44.315 42.059 0.215 0.000 1.294 13 L HN 0.877 nan 8.230 nan 0.000 0.414 14 S N 5.015 120.776 115.700 0.102 0.000 2.521 14 S HA 0.731 5.201 4.470 -0.000 0.000 0.295 14 S C -0.745 173.897 174.600 0.070 0.000 1.098 14 S CA -0.784 57.471 58.200 0.091 0.000 0.999 14 S CB 1.826 65.049 63.200 0.040 0.000 1.034 14 S HN 0.758 nan 8.310 nan 0.000 0.483 15 M N 3.104 122.764 119.600 0.100 0.000 2.327 15 M HA 0.495 4.975 4.480 -0.000 0.000 0.298 15 M C -1.711 174.565 176.300 -0.040 0.000 1.065 15 M CA -0.241 55.073 55.300 0.023 0.000 0.916 15 M CB 1.943 34.573 32.600 0.051 0.000 1.630 15 M HN 1.017 nan 8.290 nan 0.000 0.442 16 E N 3.600 123.693 120.200 -0.179 0.000 2.340 16 E HA 0.899 5.248 4.350 -0.000 0.000 0.273 16 E C -0.884 175.431 176.600 -0.475 0.000 0.891 16 E CA -1.003 55.198 56.400 -0.332 0.000 0.757 16 E CB 2.636 32.217 29.700 -0.198 0.000 1.231 16 E HN 0.865 nan 8.360 nan 0.000 0.439 17 G N 0.857 109.197 108.800 -0.768 0.000 2.356 17 G HA2 0.483 4.443 3.960 -0.000 0.000 0.281 17 G HA3 0.483 4.443 3.960 -0.000 0.000 0.281 17 G C -1.366 173.218 174.900 -0.527 0.000 1.246 17 G CA -0.219 44.539 45.100 -0.570 0.000 0.889 17 G HN 1.145 nan 8.290 nan 0.000 0.486 18 S N -1.736 113.883 115.700 -0.136 0.000 2.537 18 S HA 0.719 5.189 4.470 -0.000 0.000 0.271 18 S C -1.537 173.125 174.600 0.104 0.000 1.148 18 S CA -0.638 57.631 58.200 0.115 0.000 0.868 18 S CB 1.808 65.027 63.200 0.032 0.000 1.115 18 S HN 1.486 nan 8.310 nan 0.000 0.461 19 V N 2.339 122.271 119.914 0.029 0.000 2.577 19 V HA 0.536 4.656 4.120 -0.000 0.000 0.303 19 V C 0.166 176.131 176.094 -0.215 0.000 1.042 19 V CA -0.818 61.277 62.300 -0.341 0.000 0.872 19 V CB 1.133 32.219 31.823 -1.228 0.000 0.998 19 V HN 1.138 nan 8.190 nan 0.000 0.423 20 N N 4.494 123.089 118.700 -0.175 0.000 2.667 20 N HA -0.240 4.500 4.740 -0.000 0.000 0.263 20 N C -0.036 175.482 175.510 0.013 0.000 1.038 20 N CA 1.040 53.988 53.050 -0.170 0.000 0.749 20 N CB -0.636 37.838 38.487 -0.022 0.000 0.892 20 N HN 0.990 nan 8.380 nan 0.000 0.546 21 Y N -4.287 116.071 120.300 0.097 0.000 4.897 21 Y HA -0.332 4.218 4.550 -0.000 0.000 0.263 21 Y C 0.707 176.699 175.900 0.154 0.000 0.945 21 Y CA 1.319 59.482 58.100 0.105 0.000 1.858 21 Y CB -1.413 37.103 38.460 0.093 0.000 1.296 21 Y HN 0.621 nan 8.280 nan 0.000 0.490 22 H N 1.309 120.517 119.070 0.231 0.000 2.597 22 H HA 0.722 5.278 4.556 -0.000 0.000 0.303 22 H C -0.075 175.446 175.328 0.321 0.000 1.057 22 H CA 0.270 56.482 56.048 0.273 0.000 1.261 22 H CB 1.029 30.992 29.762 0.336 0.000 1.397 22 H HN 0.318 nan 8.280 nan 0.000 0.461 23 A N 5.376 128.158 122.820 -0.063 0.000 2.340 23 A HA 0.519 4.839 4.320 -0.000 0.000 0.268 23 A C -0.877 176.749 177.584 0.070 0.000 1.100 23 A CA -0.349 51.685 52.037 -0.005 0.000 0.803 23 A CB -0.025 18.932 19.000 -0.072 0.000 1.043 23 A HN 0.684 nan 8.150 nan 0.000 0.488 24 F N -0.806 119.177 119.950 0.054 0.000 2.686 24 F HA 0.802 5.329 4.527 -0.000 0.000 0.311 24 F C -0.898 174.962 175.800 0.099 0.000 1.128 24 F CA -1.081 56.986 58.000 0.113 0.000 0.946 24 F CB 1.555 40.707 39.000 0.253 0.000 1.336 24 F HN 0.455 nan 8.300 nan 0.000 0.457 25 K N 1.539 122.092 120.400 0.255 0.000 2.464 25 K HA 0.757 5.077 4.320 -0.000 0.000 0.253 25 K C -1.946 174.857 176.600 0.338 0.000 0.933 25 K CA -0.718 55.666 56.287 0.161 0.000 0.801 25 K CB 2.380 34.922 32.500 0.069 0.000 1.271 25 K HN 0.862 nan 8.250 nan 0.000 0.430 26 C N 1.138 120.639 119.300 0.335 0.000 2.698 26 C HA 0.624 5.084 4.460 -0.000 0.000 0.309 26 C C -0.131 175.038 174.990 0.298 0.000 1.186 26 C CA -0.714 58.541 59.018 0.395 0.000 1.474 26 C CB 1.702 29.852 27.740 0.683 0.000 2.020 26 C HN 0.922 nan 8.230 nan 0.000 0.474 27 T N -0.344 114.350 114.554 0.232 0.000 2.908 27 T HA 0.876 5.226 4.350 -0.000 0.000 0.290 27 T C -0.375 174.415 174.700 0.150 0.000 1.034 27 T CA -0.423 61.782 62.100 0.175 0.000 1.010 27 T CB 1.995 70.929 68.868 0.111 0.000 1.068 27 T HN 1.210 nan 8.240 nan 0.000 0.481 28 G N 1.195 110.078 108.800 0.137 0.000 2.732 28 G HA2 0.613 4.572 3.960 -0.000 0.000 0.295 28 G HA3 0.613 4.572 3.960 -0.000 0.000 0.295 28 G C -1.446 173.498 174.900 0.074 0.000 1.456 28 G CA -1.024 44.129 45.100 0.089 0.000 1.050 28 G HN 0.742 nan 8.290 nan 0.000 0.525 29 K N 1.133 121.558 120.400 0.041 0.000 2.345 29 K HA 0.782 5.102 4.320 -0.000 0.000 0.255 29 K C -0.039 176.574 176.600 0.023 0.000 0.934 29 K CA -0.707 55.603 56.287 0.039 0.000 0.801 29 K CB 2.691 35.209 32.500 0.031 0.000 1.137 29 K HN 0.740 nan 8.250 nan 0.000 0.424 30 G N 1.262 110.078 108.800 0.028 0.000 2.619 30 G HA2 0.535 4.495 3.960 -0.000 0.000 0.305 30 G HA3 0.535 4.495 3.960 -0.000 0.000 0.305 30 G C -1.698 173.203 174.900 0.002 0.000 1.330 30 G CA -0.504 44.596 45.100 -0.000 0.000 0.789 30 G HN 0.529 nan 8.290 nan 0.000 0.487 31 E N -1.311 118.856 120.200 -0.055 0.000 2.437 31 E HA 0.714 5.064 4.350 -0.000 0.000 0.280 31 E C -0.460 176.015 176.600 -0.209 0.000 1.044 31 E CA -0.373 56.000 56.400 -0.045 0.000 0.826 31 E CB 1.410 31.120 29.700 0.016 0.000 1.358 31 E HN 1.900 nan 8.360 nan 0.000 0.459 32 G N 0.183 108.901 108.800 -0.136 0.000 2.441 32 G HA2 0.434 4.394 3.960 -0.000 0.000 0.294 32 G HA3 0.434 4.394 3.960 -0.000 0.000 0.294 32 G C -1.603 173.413 174.900 0.194 0.000 1.393 32 G CA -0.918 44.054 45.100 -0.213 0.000 0.796 32 G HN 0.261 nan 8.290 nan 0.000 0.494 33 K N 1.225 121.758 120.400 0.222 0.000 2.404 33 K HA 0.332 4.652 4.320 -0.000 0.000 0.257 33 K C -2.137 174.679 176.600 0.360 0.000 1.026 33 K CA -1.744 54.715 56.287 0.286 0.000 0.951 33 K CB 2.559 35.177 32.500 0.197 0.000 1.203 33 K HN 0.054 nan 8.250 nan 0.000 0.446 34 P HA -0.125 nan 4.420 nan 0.000 0.215 34 P C 0.813 178.040 177.300 -0.122 0.000 1.153 34 P CA 1.312 64.362 63.100 -0.084 0.000 0.853 34 P CB 0.052 31.459 31.700 -0.487 0.000 0.788 35 Y N -0.390 119.980 120.300 0.116 0.000 2.457 35 Y HA -0.008 4.542 4.550 -0.001 0.000 0.292 35 Y C 2.156 178.125 175.900 0.114 0.000 1.125 35 Y CA 0.806 58.974 58.100 0.114 0.000 1.254 35 Y CB -0.634 37.892 38.460 0.110 0.000 1.012 35 Y HN 0.046 nan 8.280 nan 0.000 0.555 36 E N -0.719 119.629 120.200 0.247 0.000 2.385 36 E HA 0.106 4.455 4.350 -0.000 0.000 0.194 36 E C 1.415 178.097 176.600 0.137 0.000 1.013 36 E CA 0.494 56.998 56.400 0.175 0.000 0.866 36 E CB 0.109 29.903 29.700 0.157 0.000 0.832 36 E HN 0.457 nan 8.360 nan 0.000 0.500 37 G N 1.966 110.854 108.800 0.148 0.000 2.182 37 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.248 37 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.248 37 G C 0.092 175.042 174.900 0.084 0.000 1.042 37 G CA 0.643 45.812 45.100 0.114 0.000 0.775 37 G HN 0.266 nan 8.290 nan 0.000 0.501 38 T N -0.538 114.070 114.554 0.089 0.000 2.893 38 T HA 0.747 5.096 4.350 -0.000 0.000 0.291 38 T C -0.461 174.110 174.700 -0.215 0.000 1.028 38 T CA 0.468 62.539 62.100 -0.048 0.000 0.995 38 T CB 1.531 70.439 68.868 0.065 0.000 1.051 38 T HN 1.135 nan 8.240 nan 0.000 0.470 39 Q N 1.113 120.640 119.800 -0.454 0.000 2.472 39 Q HA 0.693 5.033 4.340 -0.000 0.000 0.281 39 Q C -1.661 174.086 176.000 -0.421 0.000 0.997 39 Q CA -1.084 54.355 55.803 -0.606 0.000 0.828 39 Q CB 1.618 29.758 28.738 -0.997 0.000 1.443 39 Q HN 0.513 nan 8.270 nan 0.000 0.390 40 S N 1.229 116.776 115.700 -0.256 0.000 2.548 40 S HA 0.798 5.268 4.470 -0.000 0.000 0.286 40 S C -1.908 172.639 174.600 -0.089 0.000 1.098 40 S CA -0.631 57.518 58.200 -0.086 0.000 0.930 40 S CB 1.565 64.785 63.200 0.035 0.000 1.070 40 S HN 0.583 nan 8.310 nan 0.000 0.480 41 L N 4.350 125.547 121.223 -0.044 0.000 2.439 41 L HA 0.582 4.921 4.340 -0.000 0.000 0.270 41 L C -1.326 175.517 176.870 -0.045 0.000 0.972 41 L CA -0.329 54.490 54.840 -0.035 0.000 0.836 41 L CB 1.931 43.981 42.059 -0.014 0.000 1.255 41 L HN 0.656 nan 8.230 nan 0.000 0.404 42 N N 6.549 125.226 118.700 -0.038 0.000 2.420 42 N HA 0.416 5.156 4.740 -0.000 0.000 0.249 42 N C -0.874 174.595 175.510 -0.069 0.000 1.033 42 N CA -0.011 53.009 53.050 -0.050 0.000 0.944 42 N CB 1.311 39.781 38.487 -0.027 0.000 1.113 42 N HN 0.507 nan 8.380 nan 0.000 0.502 43 I N 0.875 121.370 120.570 -0.125 0.000 2.354 43 I HA 0.182 4.352 4.170 -0.000 0.000 0.292 43 I C 0.683 176.747 176.117 -0.088 0.000 0.989 43 I CA -0.466 60.738 61.300 -0.159 0.000 1.188 43 I CB 1.827 39.607 38.000 -0.367 0.000 1.342 43 I HN 0.224 nan 8.210 nan 0.000 0.457 44 T N 7.045 121.595 114.554 -0.007 0.000 2.812 44 T HA 0.559 4.909 4.350 -0.000 0.000 0.282 44 T C -0.397 174.362 174.700 0.100 0.000 0.990 44 T CA -0.540 61.576 62.100 0.026 0.000 0.960 44 T CB 0.573 69.456 68.868 0.026 0.000 0.948 44 T HN 0.352 nan 8.240 nan 0.000 0.438 45 I N 6.010 126.644 120.570 0.106 0.000 2.311 45 I HA 0.146 4.316 4.170 -0.000 0.000 0.297 45 I C 1.990 178.192 176.117 0.143 0.000 1.131 45 I CA -0.365 61.038 61.300 0.173 0.000 1.289 45 I CB 0.805 38.898 38.000 0.154 0.000 1.446 45 I HN 0.842 nan 8.210 nan 0.000 0.524 46 T N 1.439 116.085 114.554 0.153 0.000 2.942 46 T HA 0.097 4.447 4.350 -0.000 0.000 0.265 46 T C 0.651 175.418 174.700 0.110 0.000 1.062 46 T CA 0.586 62.753 62.100 0.112 0.000 1.139 46 T CB 0.061 68.988 68.868 0.099 0.000 0.883 46 T HN 0.536 nan 8.240 nan 0.000 0.468 47 E N -0.447 119.840 120.200 0.146 0.000 2.314 47 E HA 0.528 4.878 4.350 -0.000 0.000 0.272 47 E C 0.064 176.782 176.600 0.198 0.000 0.884 47 E CA -0.598 55.883 56.400 0.134 0.000 0.753 47 E CB 1.939 31.695 29.700 0.093 0.000 1.213 47 E HN 0.257 nan 8.360 nan 0.000 0.432 48 G N 1.663 110.564 108.800 0.169 0.000 2.148 48 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.203 48 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.203 48 G C 0.699 175.763 174.900 0.274 0.000 0.993 48 G CA 0.004 45.253 45.100 0.248 0.000 0.661 48 G HN 1.192 nan 8.290 nan 0.000 0.518 49 G N 0.262 109.163 108.800 0.168 0.000 2.594 49 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.297 49 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.297 49 G C -1.387 173.569 174.900 0.093 0.000 1.273 49 G CA 0.751 45.925 45.100 0.122 0.000 0.974 49 G HN 1.216 nan 8.290 nan 0.000 0.552 50 P HA 0.499 nan 4.420 nan 0.000 0.287 50 P C -0.255 176.969 177.300 -0.128 0.000 1.281 50 P CA -0.648 62.478 63.100 0.043 0.000 0.781 50 P CB 1.027 32.828 31.700 0.168 0.000 0.903 51 L N 7.246 128.271 121.223 -0.330 0.000 2.499 51 L HA 0.065 4.405 4.340 -0.000 0.000 0.273 51 L C -0.890 175.555 176.870 -0.708 0.000 1.195 51 L CA -0.890 53.521 54.840 -0.715 0.000 0.882 51 L CB -0.580 40.784 42.059 -1.158 0.000 1.133 51 L HN 0.359 nan 8.230 nan 0.000 0.483 52 P HA -0.029 nan 4.420 nan 0.000 0.245 52 P C -0.393 176.751 177.300 -0.259 0.000 1.212 52 P CA 0.509 63.386 63.100 -0.371 0.000 0.774 52 P CB -0.063 31.470 31.700 -0.278 0.000 0.999 53 F N -1.540 118.205 119.950 -0.342 0.000 2.598 53 F HA 0.818 5.345 4.527 -0.000 0.000 0.327 53 F C -0.110 175.473 175.800 -0.362 0.000 1.057 53 F CA -2.411 55.386 58.000 -0.339 0.000 0.957 53 F CB 0.296 39.069 39.000 -0.377 0.000 1.278 53 F HN -0.225 nan 8.300 nan 0.000 0.484 54 A N 1.746 124.497 122.820 -0.114 0.000 2.548 54 A HA 0.110 4.430 4.320 -0.000 0.000 0.247 54 A C 0.611 178.151 177.584 -0.074 0.000 1.067 54 A CA -0.214 51.721 52.037 -0.169 0.000 0.757 54 A CB -0.724 18.196 19.000 -0.133 0.000 0.996 54 A HN 0.983 nan 8.150 nan 0.000 0.504 55 F N 1.903 121.674 119.950 -0.300 0.000 2.269 55 F HA -0.181 4.346 4.527 -0.000 0.000 0.301 55 F C 1.501 177.325 175.800 0.040 0.000 1.082 55 F CA 2.159 60.053 58.000 -0.176 0.000 1.360 55 F CB 0.110 38.972 39.000 -0.231 0.000 1.041 55 F HN 0.700 nan 8.300 nan 0.000 0.512 56 D N 1.023 121.484 120.400 0.102 0.000 2.190 56 D HA -0.228 4.412 4.640 -0.000 0.000 0.200 56 D C 2.160 178.676 176.300 0.361 0.000 0.992 56 D CA 1.920 56.037 54.000 0.196 0.000 0.854 56 D CB -0.557 40.245 40.800 0.003 0.000 0.936 56 D HN 0.615 nan 8.370 nan 0.000 0.462 57 I N -2.403 118.293 120.570 0.210 0.000 3.334 57 I HA -0.032 4.138 4.170 -0.000 0.000 0.282 57 I C 1.511 177.728 176.117 0.166 0.000 1.313 57 I CA 0.683 62.167 61.300 0.307 0.000 1.396 57 I CB -0.140 37.897 38.000 0.062 0.000 1.054 57 I HN -0.111 nan 8.210 nan 0.000 0.495 58 L N -0.355 120.852 121.223 -0.027 0.000 2.638 58 L HA 0.205 4.544 4.340 -0.000 0.000 0.232 58 L C 2.325 179.141 176.870 -0.090 0.000 1.099 58 L CA 0.061 54.820 54.840 -0.136 0.000 0.883 58 L CB -0.124 41.762 42.059 -0.288 0.000 1.136 58 L HN 0.103 nan 8.230 nan 0.000 0.492 59 S N -0.402 115.269 115.700 -0.049 0.000 2.370 59 S HA -0.211 4.259 4.470 -0.000 0.000 0.226 59 S C 1.745 176.343 174.600 -0.003 0.000 1.033 59 S CA 1.521 59.749 58.200 0.047 0.000 1.011 59 S CB -0.341 62.882 63.200 0.040 0.000 0.852 59 S HN 0.538 nan 8.310 nan 0.000 0.457 60 H N 0.805 119.839 119.070 -0.059 0.000 2.421 60 H HA 0.095 4.651 4.556 -0.000 0.000 0.298 60 H C 2.272 177.585 175.328 -0.026 0.000 1.087 60 H CA 1.049 57.012 56.048 -0.141 0.000 1.330 60 H CB -0.097 29.500 29.762 -0.276 0.000 1.388 60 H HN 0.441 nan 8.280 nan 0.000 0.526 61 A N 0.530 123.444 122.820 0.156 0.000 2.016 61 A HA 0.027 4.346 4.320 -0.000 0.000 0.217 61 A C 0.548 178.236 177.584 0.174 0.000 1.162 61 A CA 0.290 52.475 52.037 0.247 0.000 0.662 61 A CB -0.242 18.804 19.000 0.076 0.000 0.812 61 A HN 0.101 nan 8.150 nan 0.000 0.450 67 K N 2.000 122.404 120.400 0.006 0.000 2.525 67 K HA 0.146 4.466 4.320 -0.000 0.000 0.192 67 K C 1.617 178.023 176.600 -0.324 0.000 1.029 67 K CA 0.430 56.473 56.287 -0.406 0.000 1.029 67 K CB 0.208 31.912 32.500 -1.328 0.000 0.814 67 K HN 0.480 nan 8.250 nan 0.000 0.503 68 V N 0.336 120.186 119.914 -0.107 0.000 2.490 68 V HA -0.157 3.962 4.120 -0.000 0.000 0.250 68 V C 0.979 176.836 176.094 -0.394 0.000 1.061 68 V CA 1.202 63.354 62.300 -0.247 0.000 1.064 68 V CB -0.603 31.001 31.823 -0.365 0.000 0.670 68 V HN 0.120 nan 8.190 nan 0.000 0.461 69 F N 1.300 121.219 119.950 -0.051 0.000 2.605 69 F HA 0.600 5.127 4.527 0.000 0.000 0.352 69 F C 0.433 176.188 175.800 -0.075 0.000 1.236 69 F CA 0.154 58.117 58.000 -0.062 0.000 1.267 69 F CB -0.191 38.779 39.000 -0.050 0.000 1.632 69 F HN 0.042 nan 8.300 nan 0.000 0.639 70 A N 2.496 125.349 122.820 0.056 0.000 2.437 70 A HA 0.481 4.801 4.320 -0.000 0.000 0.293 70 A C -0.733 176.925 177.584 0.123 0.000 1.038 70 A CA -1.052 51.005 52.037 0.033 0.000 0.708 70 A CB 1.086 20.095 19.000 0.015 0.000 1.251 70 A HN 0.433 nan 8.150 nan 0.000 0.409 71 K N 2.429 122.857 120.400 0.047 0.000 2.315 71 K HA 0.367 4.687 4.320 -0.000 0.000 0.291 71 K C -1.541 175.082 176.600 0.039 0.000 1.074 71 K CA 0.239 56.579 56.287 0.088 0.000 0.936 71 K CB -0.003 32.533 32.500 0.059 0.000 1.049 71 K HN 0.617 nan 8.250 nan 0.000 0.471 72 Y N 4.940 125.269 120.300 0.048 0.000 2.360 72 Y HA 0.311 4.861 4.550 0.000 0.000 0.337 72 Y C -1.632 174.301 175.900 0.056 0.000 1.039 72 Y CA -2.029 56.092 58.100 0.036 0.000 1.109 72 Y CB 1.128 39.609 38.460 0.035 0.000 1.201 72 Y HN 0.633 nan 8.280 nan 0.000 0.458 73 P HA 0.065 nan 4.420 nan 0.000 0.276 73 P C 0.465 177.846 177.300 0.134 0.000 1.252 73 P CA -0.499 62.658 63.100 0.094 0.000 0.802 73 P CB 1.230 32.943 31.700 0.022 0.000 1.035 74 K N 1.798 122.262 120.400 0.106 0.000 2.063 74 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 74 K C 1.288 177.939 176.600 0.085 0.000 1.048 74 K CA 1.748 58.091 56.287 0.094 0.000 0.928 74 K CB -0.089 32.447 32.500 0.060 0.000 0.713 74 K HN 0.567 nan 8.250 nan 0.000 0.442 75 E N 0.542 120.790 120.200 0.079 0.000 2.481 75 E HA -0.029 4.321 4.350 -0.000 0.000 0.195 75 E C 0.600 177.242 176.600 0.071 0.000 1.047 75 E CA 0.209 56.662 56.400 0.088 0.000 0.867 75 E CB -0.088 29.690 29.700 0.129 0.000 0.858 75 E HN 0.339 nan 8.360 nan 0.000 0.513 76 I N 2.988 123.570 120.570 0.020 0.000 2.355 76 I HA 0.250 4.420 4.170 -0.000 0.000 0.288 76 I C -2.395 173.748 176.117 0.044 0.000 0.999 76 I CA -2.664 58.599 61.300 -0.063 0.000 1.163 76 I CB 1.436 39.220 38.000 -0.360 0.000 1.316 76 I HN -0.310 nan 8.210 nan 0.000 0.454 77 P HA -0.074 nan 4.420 nan 0.000 0.262 77 P C -0.609 176.574 177.300 -0.194 0.000 1.182 77 P CA 0.110 63.203 63.100 -0.013 0.000 0.761 77 P CB 0.430 32.130 31.700 -0.000 0.000 0.795 78 D N 3.202 123.390 120.400 -0.353 0.000 2.479 78 D HA 0.050 4.690 4.640 -0.000 0.000 0.218 78 D C 0.766 176.673 176.300 -0.655 0.000 1.131 78 D CA -0.454 53.020 54.000 -0.877 0.000 0.916 78 D CB -0.201 39.968 40.800 -1.052 0.000 1.022 78 D HN 0.207 nan 8.370 nan 0.000 0.515 79 F N 3.300 122.771 119.950 -0.799 0.000 2.120 79 F HA -0.232 4.295 4.527 -0.001 0.000 0.300 79 F C 1.221 176.496 175.800 -0.875 0.000 1.095 79 F CA 1.684 59.183 58.000 -0.835 0.000 1.249 79 F CB -0.101 38.256 39.000 -1.073 0.000 0.995 79 F HN 0.302 nan 8.300 nan 0.000 0.480 80 F N 0.243 119.903 119.950 -0.483 0.000 2.206 80 F HA -0.032 4.495 4.527 0.000 0.000 0.298 80 F C 2.278 177.759 175.800 -0.532 0.000 1.090 80 F CA 1.049 58.659 58.000 -0.650 0.000 1.323 80 F CB -0.732 38.019 39.000 -0.416 0.000 1.028 80 F HN -0.214 nan 8.300 nan 0.000 0.492 81 K N 0.223 120.369 120.400 -0.424 0.000 2.155 81 K HA -0.125 4.195 4.320 -0.000 0.000 0.203 81 K C 2.016 178.379 176.600 -0.396 0.000 1.052 81 K CA 1.027 57.023 56.287 -0.485 0.000 0.948 81 K CB -0.252 31.735 32.500 -0.855 0.000 0.728 81 K HN 0.360 nan 8.250 nan 0.000 0.448 82 Q N 0.025 119.549 119.800 -0.460 0.000 2.119 82 Q HA -0.064 4.276 4.340 -0.000 0.000 0.201 82 Q C 1.753 177.590 176.000 -0.273 0.000 0.972 82 Q CA 1.320 56.961 55.803 -0.270 0.000 0.847 82 Q CB 0.163 28.733 28.738 -0.280 0.000 0.903 82 Q HN 0.140 nan 8.270 nan 0.000 0.433 83 S N 0.466 115.913 115.700 -0.422 0.000 2.528 83 S HA 0.077 4.547 4.470 -0.000 0.000 0.219 83 S C 1.640 176.287 174.600 0.079 0.000 0.985 83 S CA -0.061 57.954 58.200 -0.308 0.000 0.914 83 S CB 0.170 62.943 63.200 -0.713 0.000 0.776 83 S HN 0.294 nan 8.310 nan 0.000 0.526 84 L N 1.999 123.283 121.223 0.102 0.000 1.994 84 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 84 L C -1.002 175.917 176.870 0.080 0.000 1.071 84 L CA 1.647 56.602 54.840 0.192 0.000 0.745 84 L CB -1.306 40.817 42.059 0.107 0.000 0.892 84 L HN 0.200 nan 8.230 nan 0.000 0.431 85 P HA -0.121 nan 4.420 nan 0.000 0.215 85 P C 1.339 178.650 177.300 0.019 0.000 1.153 85 P CA 1.651 64.764 63.100 0.022 0.000 0.853 85 P CB -0.209 31.501 31.700 0.016 0.000 0.788 86 G N -1.665 107.146 108.800 0.018 0.000 2.511 86 G HA2 0.331 4.291 3.960 -0.000 0.000 0.217 86 G HA3 0.331 4.291 3.960 -0.000 0.000 0.217 86 G C 0.580 175.498 174.900 0.030 0.000 1.133 86 G CA 0.516 45.625 45.100 0.016 0.000 0.792 86 G HN 0.615 nan 8.290 nan 0.000 0.539 87 G N -0.936 107.901 108.800 0.062 0.000 2.712 87 G HA2 0.368 4.327 3.960 -0.000 0.000 0.686 87 G HA3 0.368 4.327 3.960 -0.000 0.000 0.686 87 G C -0.509 174.491 174.900 0.167 0.000 1.181 87 G CA -0.372 44.759 45.100 0.052 0.000 0.762 87 G HN 1.319 nan 8.290 nan 0.000 0.641 88 F N -0.953 119.027 119.950 0.050 0.000 2.662 88 F HA 0.924 5.450 4.527 -0.001 0.000 0.312 88 F C -0.198 175.688 175.800 0.144 0.000 1.113 88 F CA -0.983 57.087 58.000 0.117 0.000 0.951 88 F CB 1.477 40.583 39.000 0.177 0.000 1.344 88 F HN 0.718 nan 8.300 nan 0.000 0.462 89 S N 1.345 117.251 115.700 0.342 0.000 2.568 89 S HA 0.652 5.121 4.470 -0.000 0.000 0.293 89 S C -1.744 173.046 174.600 0.316 0.000 1.089 89 S CA -0.691 57.587 58.200 0.130 0.000 0.945 89 S CB 1.700 64.907 63.200 0.012 0.000 1.077 89 S HN 0.895 nan 8.310 nan 0.000 0.485 90 W N 1.080 122.393 121.300 0.022 0.000 3.033 90 W HA 0.768 5.427 4.660 -0.001 0.000 0.336 90 W C -1.402 175.007 176.519 -0.182 0.000 1.173 90 W CA -0.718 56.504 57.345 -0.204 0.000 1.185 90 W CB 0.799 29.927 29.460 -0.552 0.000 1.425 90 W HN 0.553 nan 8.180 nan 0.000 0.536 91 E N 1.874 122.205 120.200 0.218 0.000 2.340 91 E HA 0.540 4.890 4.350 -0.000 0.000 0.273 91 E C -1.429 175.313 176.600 0.238 0.000 0.891 91 E CA -1.127 55.365 56.400 0.153 0.000 0.757 91 E CB 3.759 33.466 29.700 0.011 0.000 1.231 91 E HN 0.417 nan 8.360 nan 0.000 0.439 92 R N 1.457 122.093 120.500 0.227 0.000 2.604 92 R HA 0.465 4.805 4.340 -0.000 0.000 0.281 92 R C -1.817 174.534 176.300 0.085 0.000 1.020 92 R CA -0.540 55.648 56.100 0.146 0.000 0.899 92 R CB 1.776 32.192 30.300 0.194 0.000 1.205 92 R HN 0.304 nan 8.270 nan 0.000 0.450 93 V N 2.569 122.505 119.914 0.036 0.000 2.417 93 V HA 0.431 4.551 4.120 -0.000 0.000 0.291 93 V C -0.444 175.663 176.094 0.022 0.000 1.024 93 V CA -0.643 61.677 62.300 0.033 0.000 0.861 93 V CB 1.735 33.567 31.823 0.015 0.000 0.985 93 V HN 0.737 nan 8.190 nan 0.000 0.436 94 S N 2.904 118.637 115.700 0.054 0.000 2.566 94 S HA 0.479 4.949 4.470 -0.000 0.000 0.324 94 S C 0.050 174.680 174.600 0.050 0.000 1.081 94 S CA -0.470 57.743 58.200 0.022 0.000 1.105 94 S CB 1.222 64.464 63.200 0.069 0.000 0.981 94 S HN 0.794 nan 8.310 nan 0.000 0.464 95 T N 3.942 118.493 114.554 -0.005 0.000 2.770 95 T HA 0.380 4.730 4.350 -0.000 0.000 0.297 95 T C -0.560 174.115 174.700 -0.041 0.000 0.997 95 T CA -0.244 61.875 62.100 0.033 0.000 0.949 95 T CB 0.024 68.941 68.868 0.082 0.000 0.941 95 T HN 0.405 nan 8.240 nan 0.000 0.457 96 Y N 2.009 122.285 120.300 -0.039 0.000 2.304 96 Y HA 0.151 4.701 4.550 -0.000 0.000 0.327 96 Y C 1.989 177.861 175.900 -0.047 0.000 1.209 96 Y CA -0.715 57.371 58.100 -0.023 0.000 1.299 96 Y CB 0.869 39.328 38.460 -0.001 0.000 1.249 96 Y HN 0.727 nan 8.280 nan 0.000 0.519 97 E N -0.129 120.117 120.200 0.077 0.000 2.333 97 E HA -0.208 4.142 4.350 -0.000 0.000 0.198 97 E C 0.223 176.853 176.600 0.050 0.000 1.007 97 E CA 1.512 57.929 56.400 0.028 0.000 0.845 97 E CB -0.131 29.559 29.700 -0.017 0.000 0.766 97 E HN 0.764 nan 8.360 nan 0.000 0.507 98 D N -0.814 119.630 120.400 0.073 0.000 2.368 98 D HA 0.163 4.802 4.640 -0.000 0.000 0.218 98 D C 1.252 177.555 176.300 0.005 0.000 1.112 98 D CA 0.378 54.403 54.000 0.042 0.000 0.834 98 D CB 0.808 41.639 40.800 0.051 0.000 0.953 98 D HN 0.325 nan 8.370 nan 0.000 0.505 99 G N -0.580 108.208 108.800 -0.019 0.000 2.481 99 G HA2 -0.110 3.849 3.960 -0.000 0.000 0.200 99 G HA3 -0.110 3.849 3.960 -0.000 0.000 0.200 99 G C 0.724 175.496 174.900 -0.214 0.000 1.012 99 G CA -0.199 44.853 45.100 -0.079 0.000 0.676 99 G HN 0.685 nan 8.290 nan 0.000 0.488 100 G N -0.013 108.536 108.800 -0.419 0.000 2.432 100 G HA2 0.542 4.502 3.960 -0.000 0.000 0.239 100 G HA3 0.542 4.502 3.960 -0.000 0.000 0.239 100 G C -0.378 174.088 174.900 -0.723 0.000 1.291 100 G CA 0.666 45.059 45.100 -1.179 0.000 0.863 100 G HN 1.108 nan 8.290 nan 0.000 0.560 101 V N 3.996 123.506 119.914 -0.672 0.000 2.525 101 V HA 0.311 4.431 4.120 -0.000 0.000 0.299 101 V C -0.533 175.572 176.094 0.017 0.000 1.034 101 V CA -0.924 61.274 62.300 -0.170 0.000 0.863 101 V CB 1.723 33.491 31.823 -0.092 0.000 0.999 101 V HN 0.633 nan 8.190 nan 0.000 0.423 102 L N 4.627 125.980 121.223 0.216 0.000 2.294 102 L HA 0.624 4.964 4.340 -0.000 0.000 0.283 102 L C 0.007 176.973 176.870 0.160 0.000 1.015 102 L CA 0.437 55.442 54.840 0.275 0.000 0.831 102 L CB 1.485 43.801 42.059 0.428 0.000 1.217 102 L HN 0.691 nan 8.230 nan 0.000 0.420 103 S N 3.770 119.532 115.700 0.103 0.000 2.541 103 S HA 0.888 5.358 4.470 -0.000 0.000 0.283 103 S C -0.126 174.506 174.600 0.054 0.000 1.196 103 S CA -0.514 57.724 58.200 0.064 0.000 1.062 103 S CB 1.732 64.948 63.200 0.026 0.000 1.009 103 S HN 0.804 nan 8.310 nan 0.000 0.502 104 A N 1.847 124.701 122.820 0.055 0.000 2.520 104 A HA 0.807 5.127 4.320 -0.000 0.000 0.298 104 A C -0.510 177.014 177.584 -0.099 0.000 1.051 104 A CA -0.679 51.360 52.037 0.004 0.000 0.690 104 A CB 1.957 21.025 19.000 0.113 0.000 1.281 104 A HN 0.611 nan 8.150 nan 0.000 0.402 105 T N 0.644 115.047 114.554 -0.251 0.000 2.900 105 T HA 0.669 5.019 4.350 -0.000 0.000 0.295 105 T C -1.321 173.021 174.700 -0.596 0.000 1.044 105 T CA -0.362 61.515 62.100 -0.371 0.000 0.995 105 T CB 1.468 70.205 68.868 -0.219 0.000 1.072 105 T HN 0.783 nan 8.240 nan 0.000 0.473 106 Q N 2.397 121.719 119.800 -0.797 0.000 2.377 106 Q HA 0.393 4.733 4.340 -0.000 0.000 0.279 106 Q C -1.781 173.876 176.000 -0.571 0.000 1.049 106 Q CA -0.548 54.737 55.803 -0.863 0.000 0.825 106 Q CB 2.514 30.259 28.738 -1.656 0.000 1.401 106 Q HN 0.849 nan 8.270 nan 0.000 0.404 107 E N 1.254 121.218 120.200 -0.393 0.000 2.218 107 E HA 0.476 4.826 4.350 -0.000 0.000 0.263 107 E C -1.451 174.983 176.600 -0.278 0.000 0.879 107 E CA -0.281 55.951 56.400 -0.281 0.000 0.762 107 E CB 1.674 31.260 29.700 -0.190 0.000 1.166 107 E HN 0.483 nan 8.360 nan 0.000 0.415 108 T N 2.250 116.579 114.554 -0.375 0.000 2.797 108 T HA 0.525 4.875 4.350 -0.000 0.000 0.279 108 T C -0.661 173.855 174.700 -0.306 0.000 0.991 108 T CA -0.672 61.178 62.100 -0.416 0.000 0.979 108 T CB 1.333 69.694 68.868 -0.845 0.000 0.943 108 T HN 0.490 nan 8.240 nan 0.000 0.444 109 S N 2.302 117.902 115.700 -0.167 0.000 2.651 109 S HA 0.836 5.306 4.470 -0.000 0.000 0.279 109 S C -1.625 172.950 174.600 -0.042 0.000 1.148 109 S CA -0.996 57.151 58.200 -0.088 0.000 0.837 109 S CB 1.590 64.753 63.200 -0.063 0.000 1.138 109 S HN 0.507 nan 8.310 nan 0.000 0.478 110 L N 0.709 121.922 121.223 -0.016 0.000 2.385 110 L HA 0.622 4.961 4.340 -0.000 0.000 0.273 110 L C -1.240 175.635 176.870 0.008 0.000 0.990 110 L CA -0.154 54.688 54.840 0.003 0.000 0.821 110 L CB 1.718 43.783 42.059 0.011 0.000 1.279 110 L HN 0.898 nan 8.230 nan 0.000 0.412 111 Q N 4.074 123.883 119.800 0.015 0.000 2.397 111 Q HA 0.590 4.929 4.340 -0.000 0.000 0.260 111 Q C 0.432 176.447 176.000 0.025 0.000 1.002 111 Q CA 0.006 55.819 55.803 0.017 0.000 0.716 111 Q CB 1.753 30.500 28.738 0.014 0.000 1.258 111 Q HN 1.050 nan 8.270 nan 0.000 0.477 112 G N 3.037 111.852 108.800 0.025 0.000 2.574 112 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.301 112 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.301 112 G C 0.286 175.209 174.900 0.038 0.000 1.166 112 G CA 0.488 45.607 45.100 0.031 0.000 0.971 112 G HN 0.778 nan 8.290 nan 0.000 0.542 113 D N 0.237 120.665 120.400 0.045 0.000 2.402 113 D HA 0.235 4.875 4.640 -0.000 0.000 0.216 113 D C 0.595 176.935 176.300 0.066 0.000 1.128 113 D CA 0.558 54.593 54.000 0.057 0.000 0.833 113 D CB -0.353 40.486 40.800 0.065 0.000 0.971 113 D HN 0.608 nan 8.370 nan 0.000 0.503 114 C N 1.700 121.034 119.300 0.056 0.000 2.255 114 C HA 0.518 4.978 4.460 -0.000 0.000 0.326 114 C C 0.331 175.355 174.990 0.057 0.000 1.258 114 C CA -0.876 58.180 59.018 0.064 0.000 1.676 114 C CB -1.156 26.614 27.740 0.051 0.000 2.314 114 C HN 0.228 nan 8.230 nan 0.000 0.509 115 I N 7.913 128.532 120.570 0.081 0.000 2.308 115 I HA 0.215 4.385 4.170 -0.000 0.000 0.293 115 I C 0.361 176.519 176.117 0.067 0.000 1.078 115 I CA 0.115 61.456 61.300 0.069 0.000 1.292 115 I CB 0.338 38.399 38.000 0.102 0.000 1.423 115 I HN 0.633 nan 8.210 nan 0.000 0.493 116 I N 6.467 127.052 120.570 0.025 0.000 2.359 116 I HA 0.477 4.647 4.170 -0.000 0.000 0.294 116 I C -0.683 175.428 176.117 -0.011 0.000 0.987 116 I CA 0.175 61.486 61.300 0.018 0.000 1.225 116 I CB 1.139 39.144 38.000 0.007 0.000 1.366 116 I HN 0.465 nan 8.210 nan 0.000 0.466 117 C N 5.878 125.184 119.300 0.011 0.000 2.396 117 C HA 0.572 5.032 4.460 -0.000 0.000 0.321 117 C C -0.347 174.625 174.990 -0.030 0.000 1.233 117 C CA -0.866 58.144 59.018 -0.014 0.000 1.440 117 C CB 0.837 28.614 27.740 0.062 0.000 2.110 117 C HN 0.748 nan 8.230 nan 0.000 0.473 118 K N 2.530 122.873 120.400 -0.095 0.000 2.367 118 K HA 0.685 5.004 4.320 -0.000 0.000 0.263 118 K C -0.980 175.516 176.600 -0.173 0.000 1.000 118 K CA -0.327 55.898 56.287 -0.104 0.000 0.891 118 K CB 1.555 33.992 32.500 -0.105 0.000 1.117 118 K HN 0.478 nan 8.250 nan 0.000 0.443 119 V N 2.566 122.390 119.914 -0.151 0.000 2.581 119 V HA 0.445 4.565 4.120 -0.000 0.000 0.303 119 V C -0.398 175.580 176.094 -0.193 0.000 1.041 119 V CA -0.934 61.235 62.300 -0.218 0.000 0.907 119 V CB 1.689 33.399 31.823 -0.189 0.000 0.994 119 V HN 0.639 nan 8.190 nan 0.000 0.442 120 K N 2.294 122.563 120.400 -0.219 0.000 2.471 120 K HA 0.787 5.106 4.320 -0.000 0.000 0.252 120 K C -1.713 174.796 176.600 -0.151 0.000 0.938 120 K CA -0.411 55.767 56.287 -0.181 0.000 0.796 120 K CB 2.266 34.667 32.500 -0.164 0.000 1.161 120 K HN 0.516 nan 8.250 nan 0.000 0.425 121 V N 4.541 124.376 119.914 -0.131 0.000 2.680 121 V HA 0.525 4.645 4.120 -0.000 0.000 0.309 121 V C -1.192 174.876 176.094 -0.044 0.000 1.052 121 V CA -0.935 61.336 62.300 -0.049 0.000 0.908 121 V CB 1.921 33.774 31.823 0.050 0.000 1.001 121 V HN 0.574 nan 8.190 nan 0.000 0.431 122 L N 4.016 125.239 121.223 -0.001 0.000 2.568 122 L HA 0.679 5.018 4.340 -0.000 0.000 0.262 122 L C -0.055 176.838 176.870 0.038 0.000 0.980 122 L CA 0.102 54.940 54.840 -0.003 0.000 0.882 122 L CB 1.169 43.213 42.059 -0.024 0.000 1.198 122 L HN 0.800 nan 8.230 nan 0.000 0.425 123 G N 2.107 110.935 108.800 0.046 0.000 2.416 123 G HA2 0.682 4.642 3.960 -0.000 0.000 0.324 123 G HA3 0.682 4.642 3.960 -0.000 0.000 0.324 123 G C -0.316 174.650 174.900 0.111 0.000 1.194 123 G CA -0.107 45.086 45.100 0.155 0.000 0.922 123 G HN 0.583 nan 8.290 nan 0.000 0.467 124 T N -0.924 113.696 114.554 0.110 0.000 2.838 124 T HA 0.483 4.833 4.350 -0.000 0.000 0.292 124 T C 0.415 175.073 174.700 -0.069 0.000 1.113 124 T CA -0.675 61.419 62.100 -0.009 0.000 1.008 124 T CB 1.507 70.324 68.868 -0.086 0.000 1.259 124 T HN 0.511 nan 8.240 nan 0.000 0.520 125 N N -1.218 117.435 118.700 -0.078 0.000 2.713 125 N HA -0.147 4.593 4.740 -0.000 0.000 0.251 125 N C -0.938 174.487 175.510 -0.142 0.000 1.117 125 N CA 0.686 53.676 53.050 -0.100 0.000 0.770 125 N CB -1.841 36.573 38.487 -0.122 0.000 1.137 125 N HN 0.595 nan 8.380 nan 0.000 0.566 126 F N 1.380 121.275 119.950 -0.091 0.000 2.538 126 F HA 0.196 4.723 4.527 -0.001 0.000 0.371 126 F C -1.284 174.483 175.800 -0.055 0.000 1.087 126 F CA -1.680 56.260 58.000 -0.100 0.000 1.250 126 F CB 0.271 39.171 39.000 -0.166 0.000 1.110 126 F HN -0.100 nan 8.300 nan 0.000 0.570 127 P HA -0.012 nan 4.420 nan 0.000 0.262 127 P C 0.046 177.397 177.300 0.086 0.000 1.199 127 P CA 0.185 63.331 63.100 0.076 0.000 0.763 127 P CB 0.895 32.625 31.700 0.051 0.000 0.790 128 A N 4.478 127.347 122.820 0.081 0.000 2.032 128 A HA -0.219 4.100 4.320 -0.000 0.000 0.221 128 A C 1.485 179.100 177.584 0.051 0.000 1.165 128 A CA 1.799 53.882 52.037 0.077 0.000 0.645 128 A CB -1.015 18.034 19.000 0.081 0.000 0.807 128 A HN 0.648 nan 8.150 nan 0.000 0.453 129 N N -1.167 117.558 118.700 0.042 0.000 2.187 129 N HA 0.288 5.028 4.740 -0.000 0.000 0.212 129 N C 0.718 176.241 175.510 0.022 0.000 1.152 129 N CA 0.170 53.237 53.050 0.028 0.000 0.872 129 N CB 0.638 39.140 38.487 0.025 0.000 1.025 129 N HN 0.416 nan 8.380 nan 0.000 0.514 130 G N 1.348 110.165 108.800 0.028 0.000 2.599 130 G HA2 0.122 4.082 3.960 -0.000 0.000 0.264 130 G HA3 0.122 4.082 3.960 -0.000 0.000 0.264 130 G C -1.306 173.595 174.900 0.002 0.000 1.200 130 G CA -0.920 44.194 45.100 0.022 0.000 0.896 130 G HN -0.088 nan 8.290 nan 0.000 0.536 131 P HA -0.096 nan 4.420 nan 0.000 0.220 131 P C 1.926 179.187 177.300 -0.066 0.000 1.148 131 P CA 0.569 63.647 63.100 -0.037 0.000 0.803 131 P CB 0.135 31.810 31.700 -0.042 0.000 0.782 132 V N -0.013 119.857 119.914 -0.074 0.000 2.270 132 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 132 V C 2.587 178.607 176.094 -0.123 0.000 1.043 132 V CA 1.729 63.943 62.300 -0.143 0.000 1.014 132 V CB -1.035 30.643 31.823 -0.242 0.000 0.645 132 V HN 0.035 nan 8.190 nan 0.000 0.447 133 M N -0.713 118.842 119.600 -0.075 0.000 2.492 133 M HA 0.017 4.496 4.480 -0.000 0.000 0.262 133 M C 1.707 177.987 176.300 -0.032 0.000 1.090 133 M CA 1.107 56.384 55.300 -0.038 0.000 1.110 133 M CB -0.728 31.876 32.600 0.006 0.000 1.407 133 M HN 0.338 nan 8.290 nan 0.000 0.470 134 Q N 0.325 120.103 119.800 -0.037 0.000 2.282 134 Q HA 0.150 4.490 4.340 -0.000 0.000 0.206 134 Q C -0.106 175.862 176.000 -0.052 0.000 0.878 134 Q CA -0.007 55.777 55.803 -0.031 0.000 0.944 134 Q CB 0.367 29.097 28.738 -0.014 0.000 1.100 134 Q HN 0.419 nan 8.270 nan 0.000 0.509 135 K N 1.168 121.512 120.400 -0.093 0.000 3.244 135 K HA -0.167 4.152 4.320 -0.000 0.000 0.270 135 K C -0.364 176.189 176.600 -0.079 0.000 1.016 135 K CA 0.505 56.710 56.287 -0.137 0.000 0.754 135 K CB -0.840 31.526 32.500 -0.225 0.000 1.326 135 K HN 0.155 nan 8.250 nan 0.000 0.465 136 K N 0.722 121.080 120.400 -0.070 0.000 3.010 136 K HA 0.057 4.376 4.320 -0.000 0.000 0.211 136 K C 0.238 176.793 176.600 -0.076 0.000 1.146 136 K CA -0.013 56.244 56.287 -0.051 0.000 1.070 136 K CB 0.913 33.391 32.500 -0.037 0.000 0.908 136 K HN 0.377 nan 8.250 nan 0.000 0.463 137 T N -2.765 111.730 114.554 -0.098 0.000 2.918 137 T HA 0.326 4.675 4.350 -0.000 0.000 0.286 137 T C 0.443 175.079 174.700 -0.106 0.000 1.026 137 T CA -0.673 61.346 62.100 -0.135 0.000 1.031 137 T CB 1.450 70.204 68.868 -0.191 0.000 1.046 137 T HN 0.202 nan 8.240 nan 0.000 0.479 138 C N 2.057 121.283 119.300 -0.124 0.000 2.778 138 C HA 0.825 5.285 4.460 -0.000 0.000 0.252 138 C C 1.316 176.272 174.990 -0.058 0.000 1.693 138 C CA -0.217 58.760 59.018 -0.070 0.000 1.724 138 C CB -1.408 26.294 27.740 -0.064 0.000 3.153 138 C HN 1.534 nan 8.230 nan 0.000 0.493 139 G N 0.467 109.214 108.800 -0.088 0.000 2.730 139 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.686 139 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.686 139 G C -0.827 174.022 174.900 -0.086 0.000 1.343 139 G CA -0.849 44.237 45.100 -0.024 0.000 0.826 139 G HN 0.431 nan 8.290 nan 0.000 0.582 140 W N 0.819 122.155 121.300 0.061 0.000 2.313 140 W HA 0.580 5.240 4.660 0.000 0.000 0.328 140 W C 0.997 177.576 176.519 0.099 0.000 1.197 140 W CA -0.516 56.879 57.345 0.083 0.000 1.235 140 W CB 0.725 30.216 29.460 0.052 0.000 1.158 140 W HN 0.554 nan 8.180 nan 0.000 0.578 141 E N 2.969 123.395 120.200 0.377 0.000 2.392 141 E HA 0.117 4.466 4.350 -0.000 0.000 0.256 141 E C -1.813 174.936 176.600 0.249 0.000 1.145 141 E CA -1.271 55.289 56.400 0.268 0.000 0.929 141 E CB -0.277 29.560 29.700 0.228 0.000 0.998 141 E HN 0.073 nan 8.360 nan 0.000 0.442 142 P HA 0.002 nan 4.420 nan 0.000 0.270 142 P C -0.521 176.860 177.300 0.134 0.000 1.223 142 P CA -0.008 63.179 63.100 0.145 0.000 0.785 142 P CB 0.727 32.495 31.700 0.115 0.000 0.923 143 S N -0.576 115.193 115.700 0.115 0.000 2.671 143 S HA 0.659 5.129 4.470 -0.000 0.000 0.277 143 S C -1.012 173.633 174.600 0.075 0.000 1.165 143 S CA -0.641 57.612 58.200 0.088 0.000 0.822 143 S CB 1.287 64.527 63.200 0.067 0.000 1.150 143 S HN 0.351 nan 8.310 nan 0.000 0.479 144 T N 1.236 115.815 114.554 0.041 0.000 2.841 144 T HA 0.553 4.903 4.350 -0.000 0.000 0.285 144 T C -1.031 173.666 174.700 -0.004 0.000 0.991 144 T CA -0.449 61.640 62.100 -0.018 0.000 0.966 144 T CB 1.437 70.272 68.868 -0.055 0.000 0.962 144 T HN 0.697 nan 8.240 nan 0.000 0.438 145 E N 1.674 121.863 120.200 -0.019 0.000 2.204 145 E HA 0.458 4.808 4.350 -0.000 0.000 0.276 145 E C -0.671 175.899 176.600 -0.051 0.000 0.974 145 E CA -0.618 55.754 56.400 -0.048 0.000 0.815 145 E CB 0.915 30.554 29.700 -0.102 0.000 1.119 145 E HN 0.452 nan 8.360 nan 0.000 0.393 146 T N 2.720 117.213 114.554 -0.102 0.000 2.733 146 T HA 0.252 4.601 4.350 -0.000 0.000 0.294 146 T C -0.533 173.933 174.700 -0.391 0.000 0.956 146 T CA -0.578 61.370 62.100 -0.255 0.000 0.987 146 T CB 0.775 69.551 68.868 -0.154 0.000 0.920 146 T HN 0.163 nan 8.240 nan 0.000 0.470 147 V N 6.068 125.621 119.914 -0.602 0.000 2.385 147 V HA 0.383 4.502 4.120 -0.000 0.000 0.269 147 V C 0.078 175.880 176.094 -0.487 0.000 1.043 147 V CA -0.505 61.420 62.300 -0.625 0.000 0.906 147 V CB 0.196 31.431 31.823 -0.979 0.000 0.995 147 V HN 0.767 nan 8.190 nan 0.000 0.467 148 I N 7.935 128.299 120.570 -0.342 0.000 2.389 148 I HA 0.398 4.568 4.170 -0.000 0.000 0.288 148 I C -2.318 173.665 176.117 -0.223 0.000 0.999 148 I CA -2.206 58.946 61.300 -0.248 0.000 1.129 148 I CB 2.460 40.346 38.000 -0.190 0.000 1.288 148 I HN 0.400 nan 8.210 nan 0.000 0.444 149 P HA 0.168 nan 4.420 nan 0.000 0.271 149 P C -0.874 176.350 177.300 -0.125 0.000 1.226 149 P CA -0.302 62.700 63.100 -0.164 0.000 0.765 149 P CB 0.874 32.511 31.700 -0.105 0.000 0.835 150 R N 3.393 123.820 120.500 -0.122 0.000 2.518 150 R HA 0.190 4.530 4.340 -0.000 0.000 0.287 150 R C -0.938 175.327 176.300 -0.059 0.000 1.135 150 R CA -0.427 55.624 56.100 -0.082 0.000 0.967 150 R CB 0.536 30.788 30.300 -0.080 0.000 1.212 150 R HN 0.458 nan 8.270 nan 0.000 0.422 151 D N 3.333 123.710 120.400 -0.039 0.000 2.971 151 D HA -0.189 4.451 4.640 -0.000 0.000 0.212 151 D C 0.863 177.161 176.300 -0.004 0.000 1.243 151 D CA 1.468 55.457 54.000 -0.018 0.000 0.781 151 D CB -1.103 39.689 40.800 -0.013 0.000 0.894 151 D HN 1.030 nan 8.370 nan 0.000 0.392 152 G N -0.764 108.038 108.800 0.002 0.000 2.212 152 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.266 152 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.266 152 G C 0.712 175.653 174.900 0.067 0.000 0.978 152 G CA 0.547 45.669 45.100 0.037 0.000 0.632 152 G HN 1.505 nan 8.290 nan 0.000 0.537 153 G N -1.482 107.310 108.800 -0.013 0.000 3.183 153 G HA2 0.759 4.719 3.960 -0.000 0.000 0.247 153 G HA3 0.759 4.719 3.960 -0.000 0.000 0.247 153 G C -1.597 173.101 174.900 -0.337 0.000 1.211 153 G CA -0.588 44.446 45.100 -0.111 0.000 0.835 153 G HN 0.707 nan 8.290 nan 0.000 0.604 154 L N -0.229 120.761 121.223 -0.389 0.000 2.370 154 L HA 0.659 4.998 4.340 -0.000 0.000 0.266 154 L C -0.809 175.997 176.870 -0.107 0.000 1.002 154 L CA -0.622 53.988 54.840 -0.384 0.000 0.818 154 L CB 2.097 43.715 42.059 -0.735 0.000 1.325 154 L HN 0.438 nan 8.230 nan 0.000 0.418 155 L N 3.630 124.778 121.223 -0.125 0.000 2.343 155 L HA 0.570 4.909 4.340 -0.000 0.000 0.278 155 L C -1.622 175.188 176.870 -0.100 0.000 0.996 155 L CA -0.685 54.117 54.840 -0.064 0.000 0.831 155 L CB 1.453 43.461 42.059 -0.084 0.000 1.232 155 L HN 0.453 nan 8.230 nan 0.000 0.413 156 L N 5.467 126.671 121.223 -0.031 0.000 2.296 156 L HA 0.540 4.879 4.340 -0.000 0.000 0.286 156 L C -0.214 176.598 176.870 -0.098 0.000 1.023 156 L CA -0.024 54.756 54.840 -0.098 0.000 0.812 156 L CB 1.698 43.723 42.059 -0.057 0.000 1.223 156 L HN 0.509 nan 8.230 nan 0.000 0.421 157 R N 1.677 122.106 120.500 -0.118 0.000 2.599 157 R HA 0.669 5.008 4.340 -0.000 0.000 0.295 157 R C -1.424 174.837 176.300 -0.066 0.000 0.963 157 R CA -0.859 55.189 56.100 -0.087 0.000 0.883 157 R CB 2.134 32.385 30.300 -0.082 0.000 1.171 157 R HN 0.470 nan 8.270 nan 0.000 0.450 158 D N -0.100 120.274 120.400 -0.042 0.000 2.602 158 D HA 0.169 4.808 4.640 -0.000 0.000 0.236 158 D C -1.316 175.015 176.300 0.051 0.000 1.209 158 D CA -0.222 53.761 54.000 -0.029 0.000 0.831 158 D CB 2.607 43.333 40.800 -0.123 0.000 1.478 158 D HN 0.358 nan 8.370 nan 0.000 0.438 159 T N 2.217 116.805 114.554 0.058 0.000 3.401 159 T HA 0.451 4.801 4.350 -0.000 0.000 0.341 159 T C -2.629 172.063 174.700 -0.014 0.000 1.674 159 T CA -1.317 60.805 62.100 0.037 0.000 1.600 159 T CB 0.315 69.255 68.868 0.121 0.000 0.974 159 T HN 0.170 nan 8.240 nan 0.000 0.672 160 P HA 0.479 nan 4.420 nan 0.000 0.272 160 P C -0.957 176.529 177.300 0.310 0.000 1.223 160 P CA -0.396 62.782 63.100 0.130 0.000 0.784 160 P CB 0.905 32.604 31.700 -0.002 0.000 0.923 161 A N 2.900 125.942 122.820 0.370 0.000 2.304 161 A HA 0.497 4.817 4.320 -0.000 0.000 0.314 161 A C -0.851 176.932 177.584 0.331 0.000 1.187 161 A CA -0.688 51.515 52.037 0.278 0.000 0.810 161 A CB 0.433 19.464 19.000 0.051 0.000 1.183 161 A HN 0.517 nan 8.150 nan 0.000 0.487 162 L N 3.598 124.826 121.223 0.008 0.000 2.264 162 L HA 0.512 4.852 4.340 -0.000 0.000 0.289 162 L C 0.057 176.823 176.870 -0.174 0.000 1.044 162 L CA -0.185 54.378 54.840 -0.462 0.000 0.807 162 L CB 0.639 42.079 42.059 -1.031 0.000 1.192 162 L HN 0.768 nan 8.230 nan 0.000 0.425 163 M N 5.741 125.235 119.600 -0.177 0.000 2.228 163 M HA 0.244 4.724 4.480 -0.000 0.000 0.351 163 M C -0.559 175.593 176.300 -0.246 0.000 1.233 163 M CA 0.457 55.599 55.300 -0.262 0.000 1.129 163 M CB 0.456 32.954 32.600 -0.169 0.000 1.604 163 M HN 0.492 nan 8.290 nan 0.000 0.457 164 L N 1.430 122.497 121.223 -0.259 0.000 2.332 164 L HA 0.515 4.855 4.340 -0.000 0.000 0.269 164 L C 1.148 177.941 176.870 -0.130 0.000 1.016 164 L CA -0.616 54.124 54.840 -0.166 0.000 0.809 164 L CB 1.480 43.461 42.059 -0.130 0.000 1.280 164 L HN 0.862 nan 8.230 nan 0.000 0.447 165 A N 0.521 123.289 122.820 -0.087 0.000 1.969 165 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 165 A C 1.552 179.104 177.584 -0.053 0.000 1.169 165 A CA 1.607 53.608 52.037 -0.059 0.000 0.635 165 A CB -0.549 18.429 19.000 -0.037 0.000 0.810 165 A HN 0.926 nan 8.150 nan 0.000 0.445 166 D N -2.009 118.358 120.400 -0.055 0.000 2.363 166 D HA 0.222 4.862 4.640 -0.000 0.000 0.220 166 D C 1.196 177.466 176.300 -0.050 0.000 0.994 166 D CA 1.118 55.093 54.000 -0.043 0.000 0.890 166 D CB -0.529 40.252 40.800 -0.032 0.000 0.906 166 D HN 0.818 nan 8.370 nan 0.000 0.530 167 G N -1.228 107.523 108.800 -0.081 0.000 2.179 167 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.220 167 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.220 167 G C 0.585 175.409 174.900 -0.125 0.000 0.990 167 G CA 0.070 45.116 45.100 -0.091 0.000 0.646 167 G HN 0.805 nan 8.290 nan 0.000 0.517 168 G N -1.106 107.612 108.800 -0.136 0.000 2.606 168 G HA2 0.668 4.628 3.960 -0.000 0.000 0.262 168 G HA3 0.668 4.628 3.960 -0.000 0.000 0.262 168 G C -0.719 174.000 174.900 -0.302 0.000 1.394 168 G CA -0.559 44.472 45.100 -0.114 0.000 1.044 168 G HN 0.476 nan 8.290 nan 0.000 0.553 169 H N -2.119 116.941 119.070 -0.018 0.000 2.768 169 H HA 0.567 5.123 4.556 -0.000 0.000 0.371 169 H C -1.236 174.078 175.328 -0.024 0.000 1.151 169 H CA -0.515 55.517 56.048 -0.027 0.000 1.165 169 H CB 2.440 32.195 29.762 -0.012 0.000 1.722 169 H HN 0.375 nan 8.280 nan 0.000 0.543 170 L N 2.499 123.776 121.223 0.089 0.000 2.342 170 L HA 0.472 4.812 4.340 -0.000 0.000 0.276 170 L C -0.497 176.427 176.870 0.089 0.000 0.997 170 L CA -0.338 54.549 54.840 0.079 0.000 0.838 170 L CB 0.934 43.036 42.059 0.071 0.000 1.224 170 L HN 0.743 nan 8.230 nan 0.000 0.416 171 S N 3.624 119.350 115.700 0.043 0.000 2.617 171 S HA 0.801 5.270 4.470 -0.000 0.000 0.283 171 S C -0.078 174.431 174.600 -0.152 0.000 1.189 171 S CA -0.497 57.680 58.200 -0.038 0.000 1.036 171 S CB 1.344 64.462 63.200 -0.138 0.000 1.014 171 S HN 0.932 nan 8.310 nan 0.000 0.522 172 C N 1.006 120.155 119.300 -0.252 0.000 2.994 172 C HA 0.838 5.298 4.460 -0.000 0.000 0.304 172 C C -1.053 173.675 174.990 -0.437 0.000 1.273 172 C CA -1.396 57.351 59.018 -0.452 0.000 1.537 172 C CB -0.196 27.036 27.740 -0.847 0.000 2.001 172 C HN 0.819 nan 8.230 nan 0.000 0.471 173 F N 2.177 122.034 119.950 -0.156 0.000 2.420 173 F HA 0.647 5.174 4.527 -0.000 0.000 0.342 173 F C 0.686 176.387 175.800 -0.164 0.000 1.113 173 F CA -0.552 57.371 58.000 -0.128 0.000 1.059 173 F CB 1.483 40.431 39.000 -0.086 0.000 1.128 173 F HN 0.377 nan 8.300 nan 0.000 0.475 174 M N 3.402 123.018 119.600 0.026 0.000 2.243 174 M HA 0.286 4.766 4.480 -0.000 0.000 0.324 174 M C -0.876 175.382 176.300 -0.070 0.000 1.031 174 M CA -0.346 54.895 55.300 -0.098 0.000 0.949 174 M CB 2.025 34.469 32.600 -0.260 0.000 1.615 174 M HN 0.577 nan 8.290 nan 0.000 0.430 175 E N 2.244 122.407 120.200 -0.063 0.000 2.182 175 E HA 0.358 4.708 4.350 -0.000 0.000 0.258 175 E C -1.438 175.127 176.600 -0.057 0.000 0.879 175 E CA -0.176 56.188 56.400 -0.060 0.000 0.754 175 E CB 1.788 31.458 29.700 -0.049 0.000 1.162 175 E HN 0.599 nan 8.360 nan 0.000 0.419 176 T N 2.441 116.954 114.554 -0.069 0.000 2.824 176 T HA 0.428 4.778 4.350 -0.000 0.000 0.282 176 T C -0.535 174.130 174.700 -0.059 0.000 0.993 176 T CA -0.471 61.576 62.100 -0.088 0.000 0.967 176 T CB 1.240 69.975 68.868 -0.222 0.000 0.960 176 T HN 0.453 nan 8.240 nan 0.000 0.441 177 T N 2.499 117.005 114.554 -0.080 0.000 2.895 177 T HA 0.703 5.053 4.350 -0.000 0.000 0.283 177 T C -1.231 173.413 174.700 -0.093 0.000 1.014 177 T CA -0.624 61.465 62.100 -0.018 0.000 1.037 177 T CB 0.892 69.764 68.868 0.007 0.000 1.006 177 T HN 0.555 nan 8.240 nan 0.000 0.468 178 Y N 0.540 120.888 120.300 0.081 0.000 2.361 178 Y HA 0.606 5.156 4.550 -0.001 0.000 0.337 178 Y C 0.221 176.231 175.900 0.183 0.000 0.965 178 Y CA -0.990 57.230 58.100 0.199 0.000 1.091 178 Y CB 2.286 40.797 38.460 0.084 0.000 1.182 178 Y HN 0.709 nan 8.280 nan 0.000 0.450 179 K N 2.091 122.755 120.400 0.440 0.000 2.426 179 K HA 0.572 4.891 4.320 -0.000 0.000 0.254 179 K C -0.905 175.945 176.600 0.416 0.000 0.936 179 K CA -0.474 56.027 56.287 0.356 0.000 0.801 179 K CB 1.614 34.234 32.500 0.199 0.000 1.139 179 K HN 0.648 nan 8.250 nan 0.000 0.424 180 S N 2.810 118.732 115.700 0.370 0.000 2.585 180 S HA 0.229 4.699 4.470 -0.000 0.000 0.277 180 S C 0.868 175.541 174.600 0.122 0.000 1.241 180 S CA -0.566 57.748 58.200 0.190 0.000 1.041 180 S CB 1.016 64.180 63.200 -0.061 0.000 0.987 180 S HN 0.647 nan 8.310 nan 0.000 0.512 181 K N 2.120 122.574 120.400 0.091 0.000 2.007 181 K HA 0.090 4.410 4.320 -0.000 0.000 0.206 181 K C 0.349 176.966 176.600 0.028 0.000 1.047 181 K CA 1.144 57.464 56.287 0.054 0.000 0.937 181 K CB -0.193 32.332 32.500 0.041 0.000 0.718 181 K HN 0.491 nan 8.250 nan 0.000 0.438 182 K N 2.049 122.452 120.400 0.005 0.000 2.098 182 K HA 0.073 4.393 4.320 -0.000 0.000 0.257 182 K C 0.210 176.798 176.600 -0.020 0.000 0.999 182 K CA -0.202 56.079 56.287 -0.010 0.000 0.924 182 K CB 0.650 33.136 32.500 -0.023 0.000 1.028 182 K HN 0.264 nan 8.250 nan 0.000 0.466 183 E N 0.355 120.548 120.200 -0.012 0.000 2.344 183 E HA 0.262 4.611 4.350 -0.000 0.000 0.270 183 E C -0.689 175.891 176.600 -0.034 0.000 1.021 183 E CA -0.575 55.821 56.400 -0.007 0.000 0.887 183 E CB 0.832 30.535 29.700 0.004 0.000 0.997 183 E HN 0.015 nan 8.360 nan 0.000 0.429 184 V N 3.067 122.960 119.914 -0.035 0.000 2.823 184 V HA 0.192 4.312 4.120 -0.000 0.000 0.312 184 V C -0.068 176.020 176.094 -0.010 0.000 1.072 184 V CA -1.099 61.155 62.300 -0.078 0.000 0.937 184 V CB 2.160 33.826 31.823 -0.261 0.000 1.013 184 V HN 0.669 nan 8.190 nan 0.000 0.430 185 K N 3.399 123.790 120.400 -0.015 0.000 2.363 185 K HA 0.219 4.538 4.320 -0.000 0.000 0.289 185 K C -0.871 175.747 176.600 0.030 0.000 1.063 185 K CA -0.357 55.937 56.287 0.010 0.000 0.967 185 K CB 0.353 32.858 32.500 0.008 0.000 0.987 185 K HN 0.366 nan 8.250 nan 0.000 0.473 186 L N 7.484 128.733 121.223 0.043 0.000 2.397 186 L HA 0.247 4.587 4.340 -0.000 0.000 0.271 186 L C -1.706 175.178 176.870 0.023 0.000 1.148 186 L CA -1.389 53.474 54.840 0.039 0.000 0.825 186 L CB 0.394 42.459 42.059 0.011 0.000 1.117 186 L HN 0.584 nan 8.230 nan 0.000 0.456 187 P HA 0.243 nan 4.420 nan 0.000 0.278 187 P C -0.707 176.640 177.300 0.078 0.000 1.258 187 P CA -0.698 62.435 63.100 0.056 0.000 0.811 187 P CB 0.883 32.644 31.700 0.101 0.000 1.063 188 E N -0.258 120.023 120.200 0.135 0.000 2.369 188 E HA 0.242 4.592 4.350 -0.000 0.000 0.255 188 E C -0.070 176.655 176.600 0.209 0.000 1.172 188 E CA -0.640 55.851 56.400 0.152 0.000 0.932 188 E CB 0.147 29.966 29.700 0.199 0.000 1.040 188 E HN 0.342 nan 8.360 nan 0.000 0.454 189 L N 2.768 124.048 121.223 0.095 0.000 2.540 189 L HA 0.087 4.427 4.340 -0.000 0.000 0.276 189 L C -0.260 176.648 176.870 0.063 0.000 1.212 189 L CA 0.650 55.468 54.840 -0.037 0.000 0.893 189 L CB -0.185 41.797 42.059 -0.129 0.000 1.138 189 L HN 0.726 nan 8.230 nan 0.000 0.491 190 H N 1.721 120.596 119.070 -0.325 0.000 3.054 190 H HA 0.613 5.169 4.556 -0.001 0.000 0.271 190 H C -1.687 173.210 175.328 -0.718 0.000 1.551 190 H CA -1.146 54.665 56.048 -0.396 0.000 1.196 190 H CB 0.651 30.256 29.762 -0.261 0.000 1.867 190 H HN 0.289 nan 8.280 nan 0.000 0.637 191 F N -0.616 119.320 119.950 -0.024 0.000 2.577 191 F HA 0.441 4.968 4.527 0.000 0.000 0.318 191 F C -0.256 175.509 175.800 -0.059 0.000 1.065 191 F CA -0.658 57.247 58.000 -0.158 0.000 0.929 191 F CB 2.223 41.097 39.000 -0.209 0.000 1.237 191 F HN 0.451 nan 8.300 nan 0.000 0.468 192 H N 1.588 120.565 119.070 -0.156 0.000 2.481 192 H HA 0.308 4.864 4.556 -0.000 0.000 0.333 192 H C -0.902 174.270 175.328 -0.260 0.000 1.066 192 H CA -0.806 55.144 56.048 -0.163 0.000 1.209 192 H CB 1.124 30.810 29.762 -0.128 0.000 1.445 192 H HN 0.508 nan 8.280 nan 0.000 0.488 193 H N 4.956 124.070 119.070 0.073 0.000 2.581 193 H HA 0.163 4.718 4.556 -0.000 0.000 0.308 193 H C -0.403 174.932 175.328 0.012 0.000 1.040 193 H CA -0.656 55.416 56.048 0.040 0.000 1.231 193 H CB 1.156 30.928 29.762 0.018 0.000 1.396 193 H HN 0.297 nan 8.280 nan 0.000 0.467 194 L N 2.339 123.629 121.223 0.112 0.000 2.330 194 L HA 0.557 4.897 4.340 -0.000 0.000 0.271 194 L C 0.412 177.336 176.870 0.090 0.000 1.013 194 L CA -0.718 54.164 54.840 0.071 0.000 0.816 194 L CB 1.889 43.975 42.059 0.046 0.000 1.287 194 L HN 0.501 nan 8.230 nan 0.000 0.435 195 R N 2.720 123.269 120.500 0.082 0.000 2.531 195 R HA 0.529 4.869 4.340 -0.000 0.000 0.293 195 R C -1.510 174.853 176.300 0.105 0.000 1.124 195 R CA -0.338 55.826 56.100 0.106 0.000 0.945 195 R CB 1.868 32.235 30.300 0.111 0.000 1.195 195 R HN 0.808 nan 8.270 nan 0.000 0.433 196 M N 4.099 123.768 119.600 0.115 0.000 2.190 196 M HA 0.415 4.894 4.480 -0.000 0.000 0.312 196 M C -1.508 174.886 176.300 0.156 0.000 0.990 196 M CA -0.233 55.129 55.300 0.104 0.000 0.927 196 M CB 1.605 34.233 32.600 0.047 0.000 1.571 196 M HN 0.584 nan 8.290 nan 0.000 0.427 197 E N 3.680 123.979 120.200 0.165 0.000 2.293 197 E HA 0.409 4.759 4.350 -0.000 0.000 0.270 197 E C -1.401 175.290 176.600 0.152 0.000 0.879 197 E CA -0.979 55.519 56.400 0.163 0.000 0.756 197 E CB 2.562 32.346 29.700 0.142 0.000 1.208 197 E HN 0.564 nan 8.360 nan 0.000 0.428 198 K N 2.682 123.165 120.400 0.137 0.000 2.258 198 K HA 0.273 4.592 4.320 -0.000 0.000 0.284 198 K C 0.472 177.109 176.600 0.061 0.000 1.051 198 K CA -0.064 56.285 56.287 0.103 0.000 0.923 198 K CB 1.078 33.639 32.500 0.103 0.000 1.046 198 K HN 0.413 nan 8.250 nan 0.000 0.474 199 L N 1.359 122.604 121.223 0.038 0.000 2.286 199 L HA 0.105 4.445 4.340 -0.000 0.000 0.203 199 L C 0.328 177.194 176.870 -0.007 0.000 1.068 199 L CA 0.426 55.273 54.840 0.012 0.000 0.811 199 L CB 0.101 42.161 42.059 0.002 0.000 0.989 199 L HN 0.580 nan 8.230 nan 0.000 0.467 200 N N 0.107 118.796 118.700 -0.019 0.000 2.336 200 N HA 0.547 5.287 4.740 -0.000 0.000 0.290 200 N C -1.306 174.172 175.510 -0.054 0.000 1.058 200 N CA -0.258 52.772 53.050 -0.034 0.000 0.865 200 N CB 3.146 41.611 38.487 -0.036 0.000 1.581 200 N HN -0.066 nan 8.380 nan 0.000 0.480 201 I N 0.799 121.340 120.570 -0.049 0.000 2.533 201 I HA 0.278 4.448 4.170 -0.000 0.000 0.290 201 I C 0.748 176.824 176.117 -0.068 0.000 1.056 201 I CA -0.784 60.484 61.300 -0.052 0.000 1.057 201 I CB 1.979 39.988 38.000 0.016 0.000 1.240 201 I HN 0.427 nan 8.210 nan 0.000 0.423 202 S N 2.522 118.177 115.700 -0.075 0.000 2.600 202 S HA 0.152 4.621 4.470 -0.000 0.000 0.265 202 S C 0.599 175.092 174.600 -0.178 0.000 1.325 202 S CA -0.501 57.640 58.200 -0.099 0.000 1.002 202 S CB 1.215 64.370 63.200 -0.074 0.000 0.921 202 S HN 0.634 nan 8.310 nan 0.000 0.554 203 D N 0.935 121.219 120.400 -0.194 0.000 2.178 203 D HA -0.103 4.536 4.640 -0.000 0.000 0.202 203 D C 1.206 177.304 176.300 -0.337 0.000 0.974 203 D CA 1.382 55.208 54.000 -0.290 0.000 0.841 203 D CB -0.245 40.430 40.800 -0.208 0.000 0.953 203 D HN 0.846 nan 8.370 nan 0.000 0.478 204 D N -1.459 118.830 120.400 -0.185 0.000 2.349 204 D HA -0.166 4.474 4.640 -0.000 0.000 0.224 204 D C 0.392 176.711 176.300 0.032 0.000 1.029 204 D CA -0.048 53.892 54.000 -0.100 0.000 0.879 204 D CB -0.472 40.303 40.800 -0.043 0.000 0.906 204 D HN 0.145 nan 8.370 nan 0.000 0.528 205 W N 0.279 121.513 121.300 -0.109 0.000 4.435 205 W HA -0.233 4.427 4.660 -0.000 0.000 0.351 205 W C 0.566 176.993 176.519 -0.154 0.000 1.319 205 W CA 0.133 57.388 57.345 -0.151 0.000 0.791 205 W CB -2.015 27.358 29.460 -0.146 0.000 2.419 205 W HN 0.161 nan 8.180 nan 0.000 1.406 206 K N -0.973 119.466 120.400 0.064 0.000 2.244 206 K HA 0.116 4.435 4.320 -0.000 0.000 0.200 206 K C 1.072 177.650 176.600 -0.036 0.000 1.052 206 K CA 1.380 57.678 56.287 0.019 0.000 0.980 206 K CB 0.057 32.571 32.500 0.023 0.000 0.838 206 K HN -0.082 nan 8.250 nan 0.000 0.481 207 T N 0.818 115.335 114.554 -0.063 0.000 2.770 207 T HA 0.530 4.880 4.350 -0.000 0.000 0.283 207 T C -1.042 173.560 174.700 -0.163 0.000 0.988 207 T CA -0.692 61.349 62.100 -0.098 0.000 0.957 207 T CB 1.771 70.602 68.868 -0.062 0.000 0.930 207 T HN -0.296 nan 8.240 nan 0.000 0.443 208 V N 2.993 122.757 119.914 -0.249 0.000 2.588 208 V HA 0.443 4.563 4.120 -0.000 0.000 0.304 208 V C -0.069 175.913 176.094 -0.186 0.000 1.042 208 V CA -0.951 61.163 62.300 -0.310 0.000 0.877 208 V CB 1.983 33.362 31.823 -0.741 0.000 0.996 208 V HN 0.862 nan 8.190 nan 0.000 0.425 209 E N 3.672 123.806 120.200 -0.109 0.000 2.146 209 E HA 0.435 4.785 4.350 -0.000 0.000 0.282 209 E C -0.867 175.732 176.600 -0.003 0.000 0.989 209 E CA -0.403 55.967 56.400 -0.050 0.000 0.799 209 E CB 1.400 31.082 29.700 -0.030 0.000 1.088 209 E HN 0.725 nan 8.360 nan 0.000 0.397 210 Q N 3.554 123.367 119.800 0.021 0.000 2.340 210 Q HA 0.209 4.549 4.340 -0.000 0.000 0.268 210 Q C -1.554 174.503 176.000 0.095 0.000 1.031 210 Q CA -0.761 55.089 55.803 0.079 0.000 0.804 210 Q CB 1.456 30.253 28.738 0.098 0.000 1.286 210 Q HN 0.606 nan 8.270 nan 0.000 0.448 211 H N 2.671 121.752 119.070 0.018 0.000 2.622 211 H HA 0.474 5.030 4.556 -0.000 0.000 0.363 211 H C -1.644 173.694 175.328 0.015 0.000 1.151 211 H CA -0.357 55.691 56.048 -0.001 0.000 1.184 211 H CB 2.151 31.912 29.762 -0.002 0.000 1.643 211 H HN 0.820 nan 8.280 nan 0.000 0.531 212 E N 2.607 122.465 120.200 -0.569 0.000 2.308 212 E HA 0.368 4.718 4.350 -0.000 0.000 0.275 212 E C -1.541 174.841 176.600 -0.363 0.000 0.890 212 E CA -0.655 55.572 56.400 -0.288 0.000 0.754 212 E CB 1.817 31.436 29.700 -0.136 0.000 1.207 212 E HN 0.486 nan 8.360 nan 0.000 0.426 213 S N 1.965 117.608 115.700 -0.094 0.000 2.502 213 S HA 0.574 5.044 4.470 -0.000 0.000 0.304 213 S C -1.191 173.408 174.600 -0.001 0.000 1.097 213 S CA -0.635 57.555 58.200 -0.016 0.000 1.045 213 S CB 1.678 64.934 63.200 0.094 0.000 1.019 213 S HN 0.331 nan 8.310 nan 0.000 0.481 214 V N 3.418 123.322 119.914 -0.017 0.000 2.577 214 V HA 0.555 4.675 4.120 -0.000 0.000 0.303 214 V C -0.857 175.192 176.094 -0.074 0.000 1.042 214 V CA -0.648 61.614 62.300 -0.063 0.000 0.872 214 V CB 1.959 33.698 31.823 -0.140 0.000 0.998 214 V HN 0.665 nan 8.190 nan 0.000 0.423 215 V N 3.748 123.626 119.914 -0.060 0.000 2.444 215 V HA 0.782 4.902 4.120 -0.000 0.000 0.294 215 V C 0.318 176.359 176.094 -0.089 0.000 1.022 215 V CA -0.553 61.715 62.300 -0.053 0.000 0.850 215 V CB 1.773 33.608 31.823 0.021 0.000 0.992 215 V HN 0.998 nan 8.190 nan 0.000 0.426 216 A N 3.721 126.369 122.820 -0.286 0.000 2.309 216 A HA 0.914 5.233 4.320 -0.000 0.000 0.298 216 A C 0.018 177.501 177.584 -0.169 0.000 1.165 216 A CA -0.236 51.598 52.037 -0.339 0.000 0.821 216 A CB 1.367 19.708 19.000 -1.097 0.000 1.102 216 A HN 0.976 nan 8.150 nan 0.000 0.500 217 S N 0.747 116.469 115.700 0.036 0.000 2.578 217 S HA 0.548 5.018 4.470 -0.000 0.000 0.272 217 S C -1.053 173.674 174.600 0.212 0.000 1.145 217 S CA -0.619 57.619 58.200 0.062 0.000 0.835 217 S CB 0.307 63.604 63.200 0.162 0.000 1.104 217 S HN 0.556 nan 8.310 nan 0.000 0.458 218 Y N 1.192 121.638 120.300 0.243 0.000 2.220 218 Y HA 0.314 4.864 4.550 -0.001 0.000 0.347 218 Y C 1.500 177.606 175.900 0.343 0.000 1.311 218 Y CA 0.346 58.636 58.100 0.317 0.000 1.593 218 Y CB 0.423 38.997 38.460 0.189 0.000 1.419 218 Y HN 0.628 nan 8.280 nan 0.000 0.614 219 S N 0.594 116.623 115.700 0.549 0.000 2.560 219 S HA -0.052 4.417 4.470 -0.000 0.000 0.284 219 S C 0.834 175.529 174.600 0.158 0.000 1.327 219 S CA -0.516 57.829 58.200 0.242 0.000 1.055 219 S CB 0.501 63.824 63.200 0.205 0.000 0.868 219 S HN 0.662 nan 8.310 nan 0.000 0.506 220 Q N 3.391 123.233 119.800 0.069 0.000 2.311 220 Q HA 0.106 4.446 4.340 -0.000 0.000 0.203 220 Q C 0.677 176.697 176.000 0.033 0.000 0.954 220 Q CA 0.492 56.322 55.803 0.044 0.000 0.885 220 Q CB -0.116 28.620 28.738 -0.003 0.000 0.963 220 Q HN 0.436 nan 8.270 nan 0.000 0.471 221 V N 3.001 122.932 119.914 0.028 0.000 2.488 221 V HA 0.254 4.374 4.120 -0.000 0.000 0.277 221 V C -2.137 173.976 176.094 0.032 0.000 1.046 221 V CA -2.117 60.196 62.300 0.022 0.000 0.986 221 V CB 0.741 32.571 31.823 0.011 0.000 0.989 221 V HN 0.213 nan 8.190 nan 0.000 0.475 222 P HA 0.166 nan 4.420 nan 0.000 0.268 222 P C -0.796 176.515 177.300 0.018 0.000 1.208 222 P CA 0.297 63.408 63.100 0.018 0.000 0.777 222 P CB 0.504 32.209 31.700 0.010 0.000 0.875 223 S N 0.686 116.392 115.700 0.010 0.000 2.537 223 S HA 0.311 4.781 4.470 -0.000 0.000 0.301 223 S C 0.543 175.130 174.600 -0.022 0.000 1.092 223 S CA -0.725 57.477 58.200 0.005 0.000 1.048 223 S CB 0.759 63.963 63.200 0.007 0.000 1.053 223 S HN 0.294 nan 8.310 nan 0.000 0.501 224 K N 2.611 122.995 120.400 -0.025 0.000 2.353 224 K HA 0.241 4.561 4.320 -0.000 0.000 0.195 224 K C 0.262 176.814 176.600 -0.080 0.000 1.031 224 K CA 0.095 56.358 56.287 -0.040 0.000 1.079 224 K CB 0.147 32.635 32.500 -0.020 0.000 0.857 224 K HN 0.371 nan 8.250 nan 0.000 0.535 225 L N -0.375 120.766 121.223 -0.136 0.000 2.693 225 L HA 0.240 4.580 4.340 -0.000 0.000 0.235 225 L C 0.919 177.515 176.870 -0.455 0.000 1.127 225 L CA 0.595 55.261 54.840 -0.291 0.000 0.914 225 L CB 0.433 42.289 42.059 -0.340 0.000 1.193 225 L HN 0.319 nan 8.230 nan 0.000 0.502 226 G N -0.563 108.069 108.800 -0.281 0.000 2.147 226 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.244 226 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.244 226 G C 0.229 175.008 174.900 -0.202 0.000 1.005 226 G CA 0.292 45.266 45.100 -0.210 0.000 0.713 226 G HN 0.495 nan 8.290 nan 0.000 0.515 227 H N -0.219 118.822 119.070 -0.047 0.000 2.488 227 H HA 0.471 5.027 4.556 -0.000 0.000 0.347 227 H C 1.086 176.344 175.328 -0.117 0.000 1.174 227 H CA -0.293 55.712 56.048 -0.072 0.000 1.307 227 H CB 0.652 30.387 29.762 -0.046 0.000 1.517 227 H HN 0.398 nan 8.280 nan 0.000 0.554 228 N N 0.000 118.651 118.700 -0.081 0.000 1.763 228 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 228 N CA 0.000 52.837 53.050 -0.354 0.000 0.885 228 N CB 0.000 37.876 38.487 -1.019 0.000 1.341 228 N HN 0.000 nan 8.380 nan 0.000 0.667