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 3iu3_1_D DATA FIRST_RESID 1 DATA SEQUENCE QIVSTQSPAI MSASPGEKVT MTcSASSSRS YMQWYQQKPG TSPKRWIYDT DATA SEQUENCE SKLASGVPAR FSGSGSGTSY SLTISSMEAE DAATYYcHQR SSYTFGGGTK DATA SEQUENCE LEIKRTVAAP SVFIFPPSDE QLKSGTASVV cLLNNFYPRE AKVQWKVDNA DATA SEQUENCE LQSGNSQESV TEQDSKDSTY SLSSTLTLSK ADYEKHKVYA cEVTHQGLSS DATA SEQUENCE PVTKSFNRG 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.987 176.000 -0.022 0.000 1.003 1 Q CA 0.000 55.795 55.803 -0.014 0.000 1.022 1 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 2 I N 0.930 121.475 120.570 -0.043 0.000 2.813 2 I HA 0.122 4.292 4.170 0.000 0.000 0.287 2 I C -0.021 176.069 176.117 -0.046 0.000 1.196 2 I CA 0.200 61.470 61.300 -0.050 0.000 1.421 2 I CB 0.959 38.911 38.000 -0.081 0.000 1.365 2 I HN 0.122 nan 8.210 nan 0.000 0.591 3 V N 5.309 125.206 119.914 -0.029 0.000 2.656 3 V HA 0.336 4.456 4.120 0.000 0.000 0.307 3 V C -0.428 175.660 176.094 -0.010 0.000 1.051 3 V CA -0.497 61.796 62.300 -0.012 0.000 0.893 3 V CB 2.197 34.025 31.823 0.008 0.000 0.999 3 V HN 0.744 nan 8.190 nan 0.000 0.426 4 S N 2.558 118.256 115.700 -0.003 0.000 2.451 4 S HA 0.653 5.123 4.470 0.000 0.000 0.301 4 S C -0.198 174.425 174.600 0.039 0.000 1.116 4 S CA -0.508 57.691 58.200 0.000 0.000 1.093 4 S CB 1.532 64.713 63.200 -0.031 0.000 1.017 4 S HN 0.774 nan 8.310 nan 0.000 0.482 5 T N 3.551 118.133 114.554 0.046 0.000 2.812 5 T HA 0.421 4.771 4.350 0.000 0.000 0.282 5 T C -0.615 174.135 174.700 0.082 0.000 0.990 5 T CA -0.595 61.544 62.100 0.065 0.000 0.960 5 T CB 1.237 70.140 68.868 0.058 0.000 0.948 5 T HN 0.514 nan 8.240 nan 0.000 0.438 6 Q N 1.328 121.185 119.800 0.095 0.000 2.309 6 Q HA 0.727 5.067 4.340 0.000 0.000 0.264 6 Q C -0.822 175.246 176.000 0.114 0.000 1.008 6 Q CA -0.685 55.193 55.803 0.125 0.000 0.853 6 Q CB 2.067 30.888 28.738 0.138 0.000 1.314 6 Q HN 0.575 nan 8.270 nan 0.000 0.448 7 S N 1.965 117.744 115.700 0.131 0.000 2.575 7 S HA 0.616 5.086 4.470 0.000 0.000 0.278 7 S C -2.660 172.003 174.600 0.106 0.000 1.139 7 S CA -1.355 56.906 58.200 0.102 0.000 0.954 7 S CB 1.266 64.516 63.200 0.085 0.000 1.054 7 S HN 0.333 nan 8.310 nan 0.000 0.483 8 P HA 0.448 nan 4.420 nan 0.000 0.279 8 P C 0.233 177.574 177.300 0.068 0.000 1.276 8 P CA -0.479 62.661 63.100 0.066 0.000 0.801 8 P CB 0.627 32.359 31.700 0.053 0.000 1.127 9 A N 0.530 123.382 122.820 0.053 0.000 1.872 9 A HA 0.073 4.393 4.320 0.000 0.000 0.214 9 A C 0.999 178.608 177.584 0.042 0.000 1.187 9 A CA 1.339 53.404 52.037 0.045 0.000 0.614 9 A CB -0.898 18.125 19.000 0.038 0.000 0.826 9 A HN 0.534 nan 8.150 nan 0.000 0.442 10 I N -0.692 119.904 120.570 0.042 0.000 2.689 10 I HA 0.599 4.769 4.170 0.000 0.000 0.299 10 I C -0.477 175.672 176.117 0.054 0.000 1.059 10 I CA -0.679 60.649 61.300 0.047 0.000 1.055 10 I CB 2.037 40.057 38.000 0.034 0.000 1.243 10 I HN 0.489 nan 8.210 nan 0.000 0.425 11 M N 1.897 121.538 119.600 0.069 0.000 2.603 11 M HA 0.654 5.134 4.480 0.000 0.000 0.275 11 M C -1.731 174.625 176.300 0.093 0.000 1.226 11 M CA -0.519 54.824 55.300 0.070 0.000 0.870 11 M CB 2.403 35.037 32.600 0.057 0.000 1.716 11 M HN 0.343 nan 8.290 nan 0.000 0.482 12 S N 0.942 116.700 115.700 0.098 0.000 2.500 12 S HA 0.950 5.420 4.470 0.000 0.000 0.301 12 S C -1.073 173.578 174.600 0.085 0.000 1.092 12 S CA -0.689 57.586 58.200 0.125 0.000 1.030 12 S CB 1.976 65.295 63.200 0.197 0.000 1.031 12 S HN 0.882 nan 8.310 nan 0.000 0.483 13 A N 1.998 124.858 122.820 0.067 0.000 2.371 13 A HA 0.781 5.101 4.320 0.000 0.000 0.311 13 A C -0.190 177.404 177.584 0.017 0.000 1.068 13 A CA -0.681 51.375 52.037 0.031 0.000 0.744 13 A CB 1.130 20.134 19.000 0.007 0.000 1.239 13 A HN 0.630 nan 8.150 nan 0.000 0.435 14 S N 2.742 118.444 115.700 0.003 0.000 2.580 14 S HA 0.431 4.901 4.470 0.000 0.000 0.274 14 S C -2.460 172.126 174.600 -0.023 0.000 1.329 14 S CA -0.651 57.539 58.200 -0.018 0.000 1.036 14 S CB 0.363 63.552 63.200 -0.018 0.000 0.919 14 S HN 0.562 nan 8.310 nan 0.000 0.515 15 P HA 0.119 nan 4.420 nan 0.000 0.262 15 P C 0.954 178.236 177.300 -0.029 0.000 1.182 15 P CA 1.158 64.242 63.100 -0.027 0.000 0.761 15 P CB 0.090 31.774 31.700 -0.028 0.000 0.795 16 G N 1.725 110.504 108.800 -0.035 0.000 2.199 16 G HA2 -0.237 3.723 3.960 0.000 0.000 0.254 16 G HA3 -0.237 3.723 3.960 0.000 0.000 0.254 16 G C 0.133 175.009 174.900 -0.041 0.000 0.982 16 G CA -0.291 44.787 45.100 -0.037 0.000 0.632 16 G HN 0.543 nan 8.290 nan 0.000 0.529 17 E N 0.529 120.705 120.200 -0.040 0.000 2.373 17 E HA 0.384 4.734 4.350 0.000 0.000 0.263 17 E C 0.385 176.950 176.600 -0.058 0.000 1.073 17 E CA -0.413 55.964 56.400 -0.039 0.000 0.894 17 E CB 0.803 30.488 29.700 -0.027 0.000 1.008 17 E HN 0.292 nan 8.360 nan 0.000 0.420 18 K N 2.006 122.373 120.400 -0.055 0.000 2.276 18 K HA 0.202 4.522 4.320 0.000 0.000 0.283 18 K C -0.770 175.790 176.600 -0.067 0.000 1.044 18 K CA -0.384 55.861 56.287 -0.070 0.000 0.944 18 K CB 0.791 33.256 32.500 -0.058 0.000 1.012 18 K HN 0.296 nan 8.250 nan 0.000 0.472 19 V N 1.551 121.409 119.914 -0.093 0.000 2.680 19 V HA 0.658 4.778 4.120 0.000 0.000 0.309 19 V C -1.142 174.893 176.094 -0.098 0.000 1.052 19 V CA -0.250 62.000 62.300 -0.083 0.000 0.908 19 V CB 2.018 33.789 31.823 -0.087 0.000 1.001 19 V HN 0.819 nan 8.190 nan 0.000 0.431 20 T N 7.782 122.295 114.554 -0.069 0.000 2.881 20 T HA 0.657 5.007 4.350 0.000 0.000 0.290 20 T C -0.405 174.270 174.700 -0.042 0.000 1.000 20 T CA -0.499 61.558 62.100 -0.071 0.000 0.978 20 T CB 1.363 70.205 68.868 -0.044 0.000 0.997 20 T HN 1.078 nan 8.240 nan 0.000 0.443 21 M N 1.158 120.722 119.600 -0.060 0.000 2.465 21 M HA 0.775 5.255 4.480 0.000 0.000 0.316 21 M C -0.360 176.010 176.300 0.115 0.000 1.121 21 M CA -0.826 54.490 55.300 0.027 0.000 0.934 21 M CB 2.033 34.653 32.600 0.033 0.000 1.692 21 M HN 0.579 nan 8.290 nan 0.000 0.444 22 T N -0.641 114.036 114.554 0.205 0.000 2.940 22 T HA 0.696 5.046 4.350 0.000 0.000 0.288 22 T C -0.835 174.095 174.700 0.382 0.000 1.033 22 T CA -0.742 61.531 62.100 0.287 0.000 1.033 22 T CB 1.825 70.796 68.868 0.173 0.000 1.079 22 T HN 0.957 nan 8.240 nan 0.000 0.496 23 c N 1.915 120.762 118.600 0.412 0.000 2.482 23 c HA 0.806 5.376 4.570 0.000 0.000 0.317 23 c C -0.499 173.724 174.090 0.221 0.000 1.197 23 c CA -0.236 56.243 56.329 0.251 0.000 1.432 23 c CB 0.677 43.219 42.510 0.053 0.000 2.062 23 c HN 1.035 nan 8.230 nan 0.000 0.471 24 S N 3.086 118.870 115.700 0.140 0.000 2.513 24 S HA 0.851 5.321 4.470 0.000 0.000 0.299 24 S C -0.261 174.392 174.600 0.089 0.000 1.087 24 S CA -0.394 57.882 58.200 0.127 0.000 1.012 24 S CB 1.727 64.981 63.200 0.091 0.000 1.044 24 S HN 1.194 nan 8.310 nan 0.000 0.485 25 A N 1.417 124.298 122.820 0.101 0.000 2.295 25 A HA 0.622 4.942 4.320 0.000 0.000 0.318 25 A C 1.156 178.763 177.584 0.038 0.000 1.134 25 A CA -0.441 51.629 52.037 0.056 0.000 0.827 25 A CB 0.521 19.569 19.000 0.079 0.000 1.136 25 A HN 0.907 nan 8.150 nan 0.000 0.493 26 S N 0.546 116.255 115.700 0.016 0.000 2.436 26 S HA 0.120 4.590 4.470 0.000 0.000 0.228 26 S C 0.693 175.299 174.600 0.009 0.000 1.014 26 S CA 0.980 59.187 58.200 0.012 0.000 0.950 26 S CB -0.232 62.971 63.200 0.005 0.000 0.784 26 S HN 0.742 nan 8.310 nan 0.000 0.504 27 S N 0.230 115.933 115.700 0.006 0.000 2.607 27 S HA 0.532 5.002 4.470 0.000 0.000 0.273 27 S C -0.683 173.924 174.600 0.011 0.000 1.148 27 S CA -0.783 57.419 58.200 0.003 0.000 0.833 27 S CB 1.680 64.875 63.200 -0.007 0.000 1.130 27 S HN 0.217 nan 8.310 nan 0.000 0.470 28 S N 1.277 116.982 115.700 0.008 0.000 2.593 28 S HA 0.082 4.552 4.470 0.000 0.000 0.300 28 S C 0.139 174.745 174.600 0.010 0.000 1.267 28 S CA 0.367 58.576 58.200 0.015 0.000 1.065 28 S CB -0.128 63.069 63.200 -0.005 0.000 0.807 28 S HN 0.396 nan 8.310 nan 0.000 0.499 29 R N 1.855 122.385 120.500 0.049 0.000 2.778 29 R HA 0.399 4.739 4.340 0.000 0.000 0.277 29 R C 0.840 177.137 176.300 -0.005 0.000 0.977 29 R CA -0.697 55.406 56.100 0.005 0.000 0.950 29 R CB 1.359 31.641 30.300 -0.031 0.000 1.165 29 R HN 0.509 nan 8.270 nan 0.000 0.474 30 S N 0.384 116.021 115.700 -0.104 0.000 2.388 30 S HA 0.062 4.532 4.470 0.000 0.000 0.223 30 S C -0.281 173.978 174.600 -0.569 0.000 1.034 30 S CA 0.916 58.908 58.200 -0.346 0.000 0.963 30 S CB 0.096 63.081 63.200 -0.358 0.000 0.827 30 S HN 0.423 nan 8.310 nan 0.000 0.481 31 Y N -0.503 119.790 120.300 -0.012 0.000 2.562 31 Y HA 0.670 5.220 4.550 0.000 0.000 0.345 31 Y C -0.479 175.251 175.900 -0.283 0.000 1.045 31 Y CA -1.216 56.851 58.100 -0.054 0.000 1.028 31 Y CB 1.262 39.715 38.460 -0.013 0.000 1.297 31 Y HN -0.026 nan 8.280 nan 0.000 0.463 32 M N 1.814 121.283 119.600 -0.218 0.000 2.456 32 M HA 0.530 5.010 4.480 0.000 0.000 0.324 32 M C -1.485 174.774 176.300 -0.068 0.000 1.124 32 M CA -0.620 54.437 55.300 -0.406 0.000 0.959 32 M CB 1.702 33.806 32.600 -0.827 0.000 1.692 32 M HN 0.689 nan 8.290 nan 0.000 0.444 33 Q N 2.261 122.003 119.800 -0.097 0.000 2.306 33 Q HA 0.661 5.001 4.340 0.000 0.000 0.265 33 Q C -1.943 174.068 176.000 0.018 0.000 1.022 33 Q CA 0.147 56.010 55.803 0.100 0.000 0.853 33 Q CB 1.756 30.633 28.738 0.230 0.000 1.327 33 Q HN 0.723 nan 8.270 nan 0.000 0.449 34 W N 1.637 123.040 121.300 0.171 0.000 2.785 34 W HA 0.544 5.204 4.660 -0.000 0.000 0.333 34 W C -1.127 175.515 176.519 0.206 0.000 1.062 34 W CA -0.429 57.088 57.345 0.288 0.000 1.233 34 W CB 1.007 30.638 29.460 0.285 0.000 1.413 34 W HN 0.505 nan 8.180 nan 0.000 0.489 35 Y N 1.267 121.886 120.300 0.531 0.000 2.468 35 Y HA 0.412 4.962 4.550 0.000 0.000 0.342 35 Y C 0.210 176.259 175.900 0.249 0.000 1.021 35 Y CA -1.307 57.024 58.100 0.386 0.000 1.079 35 Y CB 1.947 40.586 38.460 0.299 0.000 1.226 35 Y HN 0.307 nan 8.280 nan 0.000 0.460 36 Q N 2.379 122.251 119.800 0.121 0.000 2.266 36 Q HA 0.440 4.780 4.340 0.000 0.000 0.261 36 Q C -1.546 174.322 176.000 -0.220 0.000 0.985 36 Q CA -0.830 54.732 55.803 -0.401 0.000 0.873 36 Q CB 1.960 30.014 28.738 -1.139 0.000 1.306 36 Q HN 0.807 nan 8.270 nan 0.000 0.447 37 Q N 2.839 122.466 119.800 -0.287 0.000 2.271 37 Q HA 0.352 4.692 4.340 0.000 0.000 0.268 37 Q C -1.680 174.218 176.000 -0.171 0.000 1.021 37 Q CA -0.529 55.195 55.803 -0.130 0.000 0.802 37 Q CB 1.789 30.548 28.738 0.036 0.000 1.282 37 Q HN 0.522 nan 8.270 nan 0.000 0.431 38 K N 3.691 124.015 120.400 -0.127 0.000 2.164 38 K HA 0.527 4.847 4.320 0.000 0.000 0.258 38 K C -2.536 174.036 176.600 -0.048 0.000 0.951 38 K CA -1.941 54.291 56.287 -0.092 0.000 0.844 38 K CB 1.546 33.998 32.500 -0.080 0.000 1.099 38 K HN 0.402 nan 8.250 nan 0.000 0.435 39 P HA -0.052 nan 4.420 nan 0.000 0.267 39 P C 0.767 178.057 177.300 -0.017 0.000 1.200 39 P CA 0.701 63.791 63.100 -0.017 0.000 0.772 39 P CB 0.523 32.220 31.700 -0.005 0.000 0.855 40 G N 0.473 109.262 108.800 -0.017 0.000 2.417 40 G HA2 -0.265 3.695 3.960 0.000 0.000 0.233 40 G HA3 -0.265 3.695 3.960 0.000 0.000 0.233 40 G C 0.590 175.478 174.900 -0.020 0.000 1.103 40 G CA 0.652 45.742 45.100 -0.017 0.000 0.647 40 G HN 0.887 nan 8.290 nan 0.000 0.512 41 T N 0.053 114.594 114.554 -0.022 0.000 2.849 41 T HA 0.677 5.027 4.350 0.000 0.000 0.276 41 T C 0.828 175.509 174.700 -0.032 0.000 0.971 41 T CA 1.004 63.092 62.100 -0.021 0.000 0.949 41 T CB 1.377 70.237 68.868 -0.013 0.000 1.093 41 T HN 1.605 nan 8.240 nan 0.000 0.545 42 S N 0.764 116.447 115.700 -0.029 0.000 2.690 42 S HA 0.697 5.167 4.470 0.000 0.000 0.291 42 S C -2.877 171.706 174.600 -0.029 0.000 1.138 42 S CA -1.373 56.800 58.200 -0.045 0.000 1.013 42 S CB 0.665 63.839 63.200 -0.042 0.000 1.053 42 S HN 0.650 nan 8.310 nan 0.000 0.539 43 P HA 0.292 nan 4.420 nan 0.000 0.269 43 P C -0.957 176.419 177.300 0.127 0.000 1.209 43 P CA -0.239 62.868 63.100 0.013 0.000 0.776 43 P CB 0.350 31.995 31.700 -0.092 0.000 0.876 44 K N 2.311 122.840 120.400 0.214 0.000 2.397 44 K HA 0.342 4.662 4.320 0.000 0.000 0.253 44 K C -0.394 176.431 176.600 0.376 0.000 0.932 44 K CA -1.051 55.398 56.287 0.271 0.000 0.795 44 K CB 1.108 33.747 32.500 0.232 0.000 1.159 44 K HN 0.292 nan 8.250 nan 0.000 0.424 45 R N 2.445 123.107 120.500 0.271 0.000 2.583 45 R HA -0.071 4.269 4.340 0.000 0.000 0.274 45 R C 0.432 176.856 176.300 0.208 0.000 0.998 45 R CA 0.270 56.354 56.100 -0.028 0.000 1.081 45 R CB 0.307 30.556 30.300 -0.084 0.000 0.940 45 R HN 0.725 nan 8.270 nan 0.000 0.413 46 W N 2.188 123.408 121.300 -0.132 0.000 4.271 46 W HA 0.360 5.020 4.660 0.000 0.000 0.208 46 W C -0.338 176.190 176.519 0.015 0.000 0.940 46 W CA -0.048 57.270 57.345 -0.046 0.000 2.040 46 W CB 0.831 30.292 29.460 0.001 0.000 0.875 46 W HN 0.398 nan 8.180 nan 0.000 0.877 47 I N 1.408 122.147 120.570 0.282 0.000 2.533 47 I HA 0.254 4.425 4.170 0.000 0.000 0.290 47 I C -0.991 175.304 176.117 0.296 0.000 1.056 47 I CA -1.127 60.314 61.300 0.234 0.000 1.057 47 I CB 2.023 40.174 38.000 0.250 0.000 1.240 47 I HN -0.067 nan 8.210 nan 0.000 0.423 48 Y N 2.038 122.376 120.300 0.063 0.000 2.605 48 Y HA 0.545 5.095 4.550 0.000 0.000 0.343 48 Y C -0.207 175.726 175.900 0.055 0.000 1.036 48 Y CA -1.283 56.841 58.100 0.040 0.000 1.065 48 Y CB 1.030 39.475 38.460 -0.026 0.000 1.288 48 Y HN 0.538 nan 8.280 nan 0.000 0.481 49 D N 1.696 122.118 120.400 0.037 0.000 2.701 49 D HA -0.221 4.419 4.640 0.000 0.000 0.235 49 D C 0.692 177.094 176.300 0.170 0.000 1.155 49 D CA 1.756 55.750 54.000 -0.010 0.000 0.649 49 D CB -1.394 39.240 40.800 -0.277 0.000 1.050 49 D HN 0.978 nan 8.370 nan 0.000 0.425 50 T N -3.060 111.627 114.554 0.222 0.000 12.655 50 T HA -0.343 4.007 4.350 0.000 0.000 0.417 50 T C 1.204 176.034 174.700 0.217 0.000 1.457 50 T CA 2.881 65.160 62.100 0.299 0.000 2.398 50 T CB -1.383 67.716 68.868 0.384 0.000 2.819 50 T HN 0.614 nan 8.240 nan 0.000 0.750 51 S N 0.425 116.176 115.700 0.085 0.000 2.687 51 S HA 0.371 4.841 4.470 0.000 0.000 0.247 51 S C 0.012 174.561 174.600 -0.086 0.000 1.050 51 S CA -0.499 57.715 58.200 0.024 0.000 1.063 51 S CB 0.508 63.730 63.200 0.038 0.000 1.039 51 S HN 0.575 nan 8.310 nan 0.000 0.580 52 K N 2.271 122.524 120.400 -0.246 0.000 2.276 52 K HA 0.452 4.772 4.320 0.000 0.000 0.285 52 K C -0.712 175.678 176.600 -0.350 0.000 1.062 52 K CA -0.285 55.753 56.287 -0.416 0.000 0.918 52 K CB 1.048 33.031 32.500 -0.862 0.000 1.055 52 K HN 0.318 nan 8.250 nan 0.000 0.477 53 L N 2.838 123.966 121.223 -0.158 0.000 2.380 53 L HA 0.242 4.582 4.340 0.000 0.000 0.273 53 L C 0.736 177.627 176.870 0.036 0.000 1.138 53 L CA -0.541 54.241 54.840 -0.096 0.000 0.832 53 L CB 0.825 42.809 42.059 -0.126 0.000 1.124 53 L HN 0.701 nan 8.230 nan 0.000 0.454 54 A N 2.552 125.391 122.820 0.033 0.000 2.346 54 A HA 0.288 4.608 4.320 0.000 0.000 0.252 54 A C 0.442 177.976 177.584 -0.083 0.000 1.089 54 A CA -0.337 51.727 52.037 0.045 0.000 0.797 54 A CB 0.238 19.215 19.000 -0.038 0.000 1.047 54 A HN 0.701 nan 8.150 nan 0.000 0.494 55 S N -0.082 115.583 115.700 -0.058 0.000 2.546 55 S HA 0.401 4.871 4.470 0.000 0.000 0.290 55 S C 1.376 175.907 174.600 -0.114 0.000 1.262 55 S CA 1.043 59.202 58.200 -0.069 0.000 1.083 55 S CB 0.150 63.323 63.200 -0.044 0.000 0.859 55 S HN 2.110 nan 8.310 nan 0.000 0.495 56 G N 2.309 111.035 108.800 -0.123 0.000 2.234 56 G HA2 -0.244 3.716 3.960 0.000 0.000 0.235 56 G HA3 -0.244 3.716 3.960 0.000 0.000 0.235 56 G C 0.154 174.901 174.900 -0.254 0.000 0.997 56 G CA -0.155 44.865 45.100 -0.133 0.000 0.623 56 G HN 0.717 nan 8.290 nan 0.000 0.514 57 V N 3.310 122.955 119.914 -0.450 0.000 2.572 57 V HA 0.371 4.491 4.120 0.000 0.000 0.291 57 V C -1.076 174.840 176.094 -0.295 0.000 1.039 57 V CA -0.731 61.113 62.300 -0.760 0.000 1.055 57 V CB 0.977 32.142 31.823 -1.097 0.000 0.969 57 V HN 0.217 nan 8.190 nan 0.000 0.482 58 P HA 0.161 nan 4.420 nan 0.000 0.269 58 P C 0.460 177.845 177.300 0.141 0.000 1.215 58 P CA -0.136 63.043 63.100 0.132 0.000 0.780 58 P CB 0.721 32.612 31.700 0.319 0.000 0.898 59 A N 3.364 126.225 122.820 0.069 0.000 2.121 59 A HA -0.165 4.155 4.320 0.000 0.000 0.218 59 A C 1.874 179.480 177.584 0.036 0.000 1.154 59 A CA 1.006 53.066 52.037 0.040 0.000 0.679 59 A CB -0.812 18.195 19.000 0.012 0.000 0.795 59 A HN 0.667 nan 8.150 nan 0.000 0.458 60 R N -1.882 118.631 120.500 0.023 0.000 2.235 60 R HA 0.065 4.405 4.340 0.000 0.000 0.213 60 R C -0.424 175.786 176.300 -0.151 0.000 1.059 60 R CA 0.201 56.253 56.100 -0.080 0.000 0.997 60 R CB -0.454 29.763 30.300 -0.139 0.000 0.884 60 R HN 0.310 nan 8.270 nan 0.000 0.462 61 F N 2.081 122.026 119.950 -0.009 0.000 2.399 61 F HA 0.236 4.763 4.527 0.000 0.000 0.342 61 F C 0.687 176.452 175.800 -0.057 0.000 1.106 61 F CA 0.119 58.110 58.000 -0.015 0.000 1.196 61 F CB 1.490 40.515 39.000 0.042 0.000 1.163 61 F HN 0.122 nan 8.300 nan 0.000 0.547 62 S N 1.277 117.044 115.700 0.112 0.000 2.579 62 S HA 0.902 5.372 4.470 0.000 0.000 0.272 62 S C -0.782 173.806 174.600 -0.020 0.000 1.141 62 S CA -0.765 57.453 58.200 0.031 0.000 0.843 62 S CB 1.744 64.942 63.200 -0.003 0.000 1.122 62 S HN 0.952 nan 8.310 nan 0.000 0.468 63 G N 0.377 109.171 108.800 -0.011 0.000 2.617 63 G HA2 0.708 4.668 3.960 0.000 0.000 0.306 63 G HA3 0.708 4.668 3.960 0.000 0.000 0.306 63 G C -0.595 174.350 174.900 0.074 0.000 1.360 63 G CA -0.296 44.804 45.100 -0.001 0.000 0.983 63 G HN 1.507 nan 8.290 nan 0.000 0.496 64 S N 0.087 115.857 115.700 0.117 0.000 2.840 64 S HA 0.987 5.457 4.470 0.000 0.000 0.307 64 S C 0.125 174.833 174.600 0.181 0.000 1.180 64 S CA -0.067 58.205 58.200 0.121 0.000 0.846 64 S CB 1.643 64.869 63.200 0.044 0.000 1.233 64 S HN 2.577 nan 8.310 nan 0.000 0.548 65 G N -0.490 108.324 108.800 0.024 0.000 2.371 65 G HA2 0.428 4.388 3.960 0.000 0.000 0.663 65 G HA3 0.428 4.388 3.960 0.000 0.000 0.663 65 G C -0.658 173.984 174.900 -0.430 0.000 1.311 65 G CA -0.055 44.902 45.100 -0.239 0.000 0.985 65 G HN 1.903 nan 8.290 nan 0.000 0.566 66 S N -1.294 113.913 115.700 -0.822 0.000 2.580 66 S HA 0.701 5.171 4.470 0.000 0.000 0.281 66 S C 1.129 175.457 174.600 -0.453 0.000 1.129 66 S CA 1.269 59.177 58.200 -0.486 0.000 0.862 66 S CB 0.864 63.931 63.200 -0.221 0.000 1.090 66 S HN 2.983 nan 8.310 nan 0.000 0.451 67 G N 3.170 111.858 108.800 -0.188 0.000 4.230 67 G HA2 -0.341 3.619 3.960 0.000 0.000 0.340 67 G HA3 -0.341 3.619 3.960 0.000 0.000 0.340 67 G C 0.980 175.892 174.900 0.020 0.000 1.315 67 G CA 1.667 46.727 45.100 -0.067 0.000 1.033 67 G HN 1.660 nan 8.290 nan 0.000 0.741 68 T N -0.461 114.069 114.554 -0.041 0.000 3.058 68 T HA 0.544 4.894 4.350 0.000 0.000 0.278 68 T C 0.340 175.075 174.700 0.057 0.000 0.974 68 T CA 1.519 63.653 62.100 0.058 0.000 0.893 68 T CB -0.155 68.731 68.868 0.029 0.000 1.138 68 T HN 1.054 nan 8.240 nan 0.000 0.529 69 S N 0.622 116.240 115.700 -0.136 0.000 2.561 69 S HA 0.767 5.238 4.470 0.000 0.000 0.303 69 S C -1.779 172.639 174.600 -0.304 0.000 1.110 69 S CA -0.461 57.685 58.200 -0.091 0.000 1.034 69 S CB 0.608 63.762 63.200 -0.077 0.000 1.010 69 S HN 0.344 nan 8.310 nan 0.000 0.482 70 Y N 1.313 121.698 120.300 0.141 0.000 2.609 70 Y HA 0.672 5.223 4.550 0.000 0.000 0.342 70 Y C 0.120 176.221 175.900 0.334 0.000 1.058 70 Y CA -0.732 57.511 58.100 0.239 0.000 1.055 70 Y CB 2.562 41.193 38.460 0.284 0.000 1.292 70 Y HN 0.577 nan 8.280 nan 0.000 0.476 71 S N 1.702 117.703 115.700 0.502 0.000 2.566 71 S HA 0.500 4.970 4.470 0.000 0.000 0.273 71 S C -1.790 172.742 174.600 -0.113 0.000 1.157 71 S CA -0.654 57.674 58.200 0.214 0.000 0.938 71 S CB 1.551 64.801 63.200 0.083 0.000 1.087 71 S HN 0.582 nan 8.310 nan 0.000 0.474 72 L N 2.850 123.714 121.223 -0.597 0.000 2.309 72 L HA 0.761 5.101 4.340 0.000 0.000 0.282 72 L C -0.771 175.887 176.870 -0.353 0.000 1.036 72 L CA 0.143 54.535 54.840 -0.747 0.000 0.806 72 L CB 1.503 42.748 42.059 -1.357 0.000 1.220 72 L HN 0.626 nan 8.230 nan 0.000 0.429 73 T N 5.532 119.958 114.554 -0.214 0.000 2.861 73 T HA 0.559 4.909 4.350 0.000 0.000 0.287 73 T C -0.514 174.078 174.700 -0.180 0.000 1.003 73 T CA -0.280 61.723 62.100 -0.161 0.000 0.977 73 T CB 1.458 70.261 68.868 -0.109 0.000 0.996 73 T HN 0.376 nan 8.240 nan 0.000 0.448 74 I N 2.591 123.006 120.570 -0.258 0.000 2.354 74 I HA 0.221 4.391 4.170 0.000 0.000 0.286 74 I C 1.506 177.470 176.117 -0.255 0.000 1.007 74 I CA -0.610 60.444 61.300 -0.411 0.000 1.167 74 I CB 1.769 39.442 38.000 -0.545 0.000 1.320 74 I HN 0.780 nan 8.210 nan 0.000 0.458 75 S N 2.660 118.232 115.700 -0.213 0.000 2.447 75 S HA -0.036 4.434 4.470 0.000 0.000 0.233 75 S C 0.863 175.391 174.600 -0.119 0.000 1.006 75 S CA 0.326 58.447 58.200 -0.133 0.000 0.957 75 S CB 0.071 63.212 63.200 -0.099 0.000 0.773 75 S HN 0.586 nan 8.310 nan 0.000 0.507 76 S N 0.628 116.240 115.700 -0.148 0.000 2.609 76 S HA 0.483 4.953 4.470 0.000 0.000 0.250 76 S C -0.720 173.803 174.600 -0.128 0.000 1.112 76 S CA -0.702 57.432 58.200 -0.111 0.000 1.102 76 S CB 0.583 63.736 63.200 -0.078 0.000 1.124 76 S HN 0.471 nan 8.310 nan 0.000 0.460 77 M N 4.336 123.868 119.600 -0.112 0.000 2.260 77 M HA 0.320 4.800 4.480 0.000 0.000 0.348 77 M C -0.236 176.031 176.300 -0.055 0.000 1.342 77 M CA 1.278 56.519 55.300 -0.098 0.000 1.040 77 M CB 0.036 32.598 32.600 -0.064 0.000 1.810 77 M HN 0.634 nan 8.290 nan 0.000 0.453 78 E N 2.858 123.039 120.200 -0.031 0.000 2.336 78 E HA 0.598 4.948 4.350 0.000 0.000 0.267 78 E C 0.348 176.971 176.600 0.037 0.000 0.906 78 E CA -0.339 56.065 56.400 0.007 0.000 0.781 78 E CB 1.534 31.247 29.700 0.022 0.000 1.261 78 E HN 0.822 nan 8.360 nan 0.000 0.436 79 A N 1.401 124.240 122.820 0.032 0.000 1.940 79 A HA -0.234 4.086 4.320 0.000 0.000 0.219 79 A C 1.521 179.142 177.584 0.062 0.000 1.176 79 A CA 1.763 53.821 52.037 0.034 0.000 0.631 79 A CB -0.539 18.470 19.000 0.015 0.000 0.814 79 A HN 0.622 nan 8.150 nan 0.000 0.446 80 E N 0.578 120.829 120.200 0.086 0.000 2.463 80 E HA -0.092 4.258 4.350 0.000 0.000 0.201 80 E C 0.594 177.302 176.600 0.181 0.000 1.045 80 E CA 1.055 57.528 56.400 0.122 0.000 0.872 80 E CB -0.123 29.663 29.700 0.144 0.000 0.797 80 E HN 0.592 nan 8.360 nan 0.000 0.538 81 D N 0.011 120.530 120.400 0.198 0.000 2.360 81 D HA 0.093 4.733 4.640 0.000 0.000 0.210 81 D C 0.137 176.599 176.300 0.270 0.000 1.047 81 D CA 0.183 54.374 54.000 0.318 0.000 0.854 81 D CB 0.054 41.017 40.800 0.272 0.000 0.936 81 D HN 0.108 nan 8.370 nan 0.000 0.514 82 A N 0.931 123.839 122.820 0.146 0.000 2.496 82 A HA 0.503 4.823 4.320 0.000 0.000 0.278 82 A C 0.404 178.008 177.584 0.034 0.000 1.137 82 A CA 0.372 52.474 52.037 0.107 0.000 0.805 82 A CB -0.270 18.769 19.000 0.065 0.000 1.077 82 A HN 0.193 nan 8.150 nan 0.000 0.513 83 A N 2.340 125.164 122.820 0.007 0.000 2.493 83 A HA 0.802 5.122 4.320 0.000 0.000 0.300 83 A C -0.267 177.175 177.584 -0.237 0.000 1.152 83 A CA -0.462 51.442 52.037 -0.221 0.000 0.643 83 A CB 0.426 19.102 19.000 -0.540 0.000 1.316 83 A HN 0.741 nan 8.150 nan 0.000 0.469 84 T N 1.138 115.491 114.554 -0.335 0.000 2.771 84 T HA 0.606 4.956 4.350 0.000 0.000 0.281 84 T C -1.383 173.031 174.700 -0.477 0.000 0.982 84 T CA 0.338 62.260 62.100 -0.298 0.000 0.978 84 T CB 0.161 68.883 68.868 -0.243 0.000 0.930 84 T HN 0.338 nan 8.240 nan 0.000 0.447 85 Y N 1.785 121.980 120.300 -0.175 0.000 2.352 85 Y HA 0.515 5.065 4.550 0.000 0.000 0.339 85 Y C -0.453 175.440 175.900 -0.012 0.000 0.992 85 Y CA -1.112 56.997 58.100 0.015 0.000 1.100 85 Y CB 1.083 39.627 38.460 0.139 0.000 1.192 85 Y HN 0.585 nan 8.280 nan 0.000 0.458 86 Y N 1.971 122.524 120.300 0.421 0.000 2.352 86 Y HA 0.484 5.035 4.550 0.000 0.000 0.339 86 Y C 0.286 176.358 175.900 0.285 0.000 0.992 86 Y CA -1.380 56.918 58.100 0.329 0.000 1.100 86 Y CB 1.158 39.777 38.460 0.266 0.000 1.192 86 Y HN 0.731 nan 8.280 nan 0.000 0.458 87 c N 2.486 121.112 118.600 0.043 0.000 2.459 87 c HA 0.703 5.273 4.570 0.000 0.000 0.374 87 c C -0.273 173.796 174.090 -0.035 0.000 1.241 87 c CA -0.312 55.728 56.329 -0.482 0.000 2.352 87 c CB 0.512 42.306 42.510 -1.194 0.000 2.490 87 c HN 0.995 nan 8.230 nan 0.000 0.583 88 H N 1.133 120.056 119.070 -0.244 0.000 3.042 88 H HA 0.569 5.125 4.556 0.000 0.000 0.346 88 H C -1.684 173.489 175.328 -0.258 0.000 1.294 88 H CA -0.164 55.722 56.048 -0.269 0.000 1.141 88 H CB 2.278 31.909 29.762 -0.218 0.000 1.872 88 H HN 0.941 nan 8.280 nan 0.000 0.541 89 Q N 1.907 121.086 119.800 -1.036 0.000 2.418 89 Q HA 0.413 4.753 4.340 0.000 0.000 0.282 89 Q C -0.189 175.294 176.000 -0.861 0.000 1.044 89 Q CA -0.934 54.447 55.803 -0.703 0.000 0.813 89 Q CB 1.878 30.337 28.738 -0.464 0.000 1.428 89 Q HN 0.574 nan 8.270 nan 0.000 0.402 90 R N 0.290 120.433 120.500 -0.594 0.000 2.193 90 R HA 0.078 4.418 4.340 0.000 0.000 0.213 90 R C 1.329 177.075 176.300 -0.924 0.000 1.055 90 R CA 1.213 56.837 56.100 -0.793 0.000 0.995 90 R CB 0.044 30.154 30.300 -0.315 0.000 0.893 90 R HN 0.742 nan 8.270 nan 0.000 0.459 91 S N 0.281 115.663 115.700 -0.529 0.000 2.353 91 S HA -0.137 4.334 4.470 0.000 0.000 0.222 91 S C 1.763 176.160 174.600 -0.338 0.000 1.035 91 S CA 1.911 59.907 58.200 -0.339 0.000 1.025 91 S CB -0.009 63.068 63.200 -0.205 0.000 0.902 91 S HN 0.492 nan 8.310 nan 0.000 0.440 92 S N -1.690 113.790 115.700 -0.367 0.000 2.733 92 S HA 0.292 4.762 4.470 0.000 0.000 0.247 92 S C 0.228 174.789 174.600 -0.065 0.000 1.043 92 S CA -0.381 57.727 58.200 -0.153 0.000 1.066 92 S CB -0.299 62.846 63.200 -0.092 0.000 1.045 92 S HN 0.447 nan 8.310 nan 0.000 0.586 93 Y N 0.645 120.811 120.300 -0.223 0.000 4.409 93 Y HA -0.234 4.316 4.550 0.000 0.000 0.228 93 Y C 0.780 176.534 175.900 -0.243 0.000 1.108 93 Y CA 0.704 58.658 58.100 -0.242 0.000 1.955 93 Y CB -2.473 35.971 38.460 -0.026 0.000 1.615 93 Y HN 0.387 nan 8.280 nan 0.000 0.665 94 T N 0.415 114.851 114.554 -0.195 0.000 2.910 94 T HA 0.545 4.895 4.350 0.000 0.000 0.293 94 T C -0.059 174.542 174.700 -0.166 0.000 1.015 94 T CA -0.246 61.806 62.100 -0.079 0.000 1.094 94 T CB 0.336 69.185 68.868 -0.032 0.000 0.968 94 T HN 0.119 nan 8.240 nan 0.000 0.521 95 F N 1.128 121.134 119.950 0.094 0.000 2.432 95 F HA 0.581 5.108 4.527 0.000 0.000 0.329 95 F C 1.306 177.152 175.800 0.076 0.000 1.076 95 F CA -0.548 57.514 58.000 0.103 0.000 1.018 95 F CB 0.979 39.995 39.000 0.025 0.000 1.201 95 F HN 0.670 nan 8.300 nan 0.000 0.489 96 G N 0.234 109.209 108.800 0.291 0.000 2.631 96 G HA2 0.340 4.300 3.960 0.000 0.000 0.271 96 G HA3 0.340 4.300 3.960 0.000 0.000 0.271 96 G C 1.013 176.089 174.900 0.293 0.000 1.302 96 G CA -0.199 45.025 45.100 0.207 0.000 1.002 96 G HN 0.909 nan 8.290 nan 0.000 0.519 97 G N -1.559 107.363 108.800 0.204 0.000 2.650 97 G HA2 0.467 4.427 3.960 0.000 0.000 0.214 97 G HA3 0.467 4.427 3.960 0.000 0.000 0.214 97 G C 0.984 175.990 174.900 0.175 0.000 1.136 97 G CA 0.944 46.161 45.100 0.195 0.000 0.789 97 G HN 2.002 nan 8.290 nan 0.000 0.536 98 G N -1.507 107.338 108.800 0.075 0.000 2.777 98 G HA2 0.072 4.032 3.960 0.000 0.000 0.686 98 G HA3 0.072 4.032 3.960 0.000 0.000 0.686 98 G C -0.510 174.318 174.900 -0.120 0.000 1.177 98 G CA -0.318 44.580 45.100 -0.338 0.000 0.775 98 G HN 0.532 nan 8.290 nan 0.000 0.613 99 T N 2.465 116.984 114.554 -0.059 0.000 2.786 99 T HA 0.509 4.859 4.350 0.000 0.000 0.283 99 T C 0.361 175.091 174.700 0.051 0.000 0.992 99 T CA -0.507 61.625 62.100 0.053 0.000 0.954 99 T CB 1.430 70.389 68.868 0.151 0.000 0.934 99 T HN 0.676 nan 8.240 nan 0.000 0.440 100 K N 3.768 124.189 120.400 0.034 0.000 2.262 100 K HA 0.425 4.745 4.320 0.000 0.000 0.282 100 K C -0.786 175.877 176.600 0.106 0.000 1.066 100 K CA -0.761 55.556 56.287 0.050 0.000 0.901 100 K CB 0.446 32.963 32.500 0.027 0.000 1.089 100 K HN 0.318 nan 8.250 nan 0.000 0.476 101 L N 4.327 125.645 121.223 0.159 0.000 2.275 101 L HA 0.349 4.689 4.340 0.000 0.000 0.288 101 L C -0.884 176.068 176.870 0.138 0.000 1.046 101 L CA 0.399 55.338 54.840 0.165 0.000 0.805 101 L CB 1.093 43.298 42.059 0.244 0.000 1.193 101 L HN 0.709 nan 8.230 nan 0.000 0.426 102 E N 4.362 124.641 120.200 0.132 0.000 2.378 102 E HA 0.485 4.835 4.350 0.000 0.000 0.265 102 E C -1.117 175.561 176.600 0.129 0.000 0.932 102 E CA -1.070 55.417 56.400 0.144 0.000 0.795 102 E CB 2.049 31.875 29.700 0.210 0.000 1.296 102 E HN 0.392 nan 8.360 nan 0.000 0.438 103 I N 1.854 122.488 120.570 0.107 0.000 2.371 103 I HA 0.175 4.345 4.170 0.000 0.000 0.290 103 I C 0.231 176.381 176.117 0.055 0.000 1.028 103 I CA -0.260 61.067 61.300 0.046 0.000 1.345 103 I CB 0.508 38.494 38.000 -0.024 0.000 1.407 103 I HN 0.400 nan 8.210 nan 0.000 0.501 104 K N 7.736 128.151 120.400 0.025 0.000 2.234 104 K HA 0.494 4.814 4.320 0.000 0.000 0.282 104 K C -0.296 176.165 176.600 -0.232 0.000 1.039 104 K CA -0.441 55.839 56.287 -0.011 0.000 0.928 104 K CB 1.040 33.581 32.500 0.069 0.000 1.039 104 K HN 0.787 nan 8.250 nan 0.000 0.470 105 R N 0.413 120.578 120.500 -0.558 0.000 2.831 105 R HA 0.364 4.704 4.340 0.000 0.000 0.266 105 R C -0.879 175.216 176.300 -0.341 0.000 1.051 105 R CA -1.015 54.815 56.100 -0.451 0.000 0.943 105 R CB 0.360 30.354 30.300 -0.510 0.000 1.228 105 R HN 0.594 nan 8.270 nan 0.000 0.467 106 T N -1.030 113.433 114.554 -0.153 0.000 2.855 106 T HA 0.199 4.549 4.350 0.000 0.000 0.314 106 T C 0.627 175.378 174.700 0.085 0.000 1.077 106 T CA -0.748 61.345 62.100 -0.012 0.000 1.095 106 T CB 0.699 69.568 68.868 0.002 0.000 0.987 106 T HN 0.309 nan 8.240 nan 0.000 0.546 107 V N 1.860 121.878 119.914 0.173 0.000 2.599 107 V HA 0.449 4.569 4.120 0.000 0.000 0.300 107 V C 0.758 176.988 176.094 0.227 0.000 1.034 107 V CA 0.076 62.536 62.300 0.267 0.000 1.115 107 V CB -0.095 31.849 31.823 0.200 0.000 0.934 107 V HN 1.228 nan 8.190 nan 0.000 0.485 108 A N 4.820 127.826 122.820 0.309 0.000 2.335 108 A HA 0.825 5.145 4.320 0.000 0.000 0.304 108 A C 0.072 177.809 177.584 0.255 0.000 1.118 108 A CA -0.263 51.912 52.037 0.230 0.000 0.757 108 A CB 1.168 20.280 19.000 0.188 0.000 1.188 108 A HN 1.272 nan 8.150 nan 0.000 0.460 109 A N 4.394 127.313 122.820 0.164 0.000 2.425 109 A HA 0.653 4.973 4.320 0.000 0.000 0.249 109 A C -2.159 175.427 177.584 0.004 0.000 1.084 109 A CA -1.061 51.024 52.037 0.081 0.000 0.781 109 A CB -0.351 18.687 19.000 0.064 0.000 1.019 109 A HN 0.609 nan 8.150 nan 0.000 0.490 110 P HA 0.222 nan 4.420 nan 0.000 0.277 110 P C -0.494 176.751 177.300 -0.092 0.000 1.240 110 P CA -0.238 62.818 63.100 -0.072 0.000 0.798 110 P CB 0.921 32.416 31.700 -0.342 0.000 0.979 111 S N 0.397 116.063 115.700 -0.057 0.000 2.537 111 S HA 0.355 4.825 4.470 0.000 0.000 0.275 111 S C 0.033 174.358 174.600 -0.459 0.000 1.272 111 S CA -0.565 57.477 58.200 -0.264 0.000 1.050 111 S CB 0.545 63.638 63.200 -0.177 0.000 0.961 111 S HN 0.210 nan 8.310 nan 0.000 0.496 112 V N 4.226 123.744 119.914 -0.661 0.000 2.409 112 V HA 0.570 4.690 4.120 0.000 0.000 0.291 112 V C -0.958 174.701 176.094 -0.726 0.000 1.020 112 V CA -0.588 61.407 62.300 -0.509 0.000 0.848 112 V CB 0.339 31.986 31.823 -0.293 0.000 0.990 112 V HN 0.738 nan 8.190 nan 0.000 0.430 113 F N 4.293 124.208 119.950 -0.059 0.000 2.577 113 F HA 0.740 5.267 4.527 0.000 0.000 0.318 113 F C -0.178 175.496 175.800 -0.212 0.000 1.065 113 F CA -0.873 57.021 58.000 -0.177 0.000 0.929 113 F CB 2.048 40.925 39.000 -0.205 0.000 1.237 113 F HN 0.312 nan 8.300 nan 0.000 0.468 114 I N 1.493 121.946 120.570 -0.195 0.000 2.647 114 I HA 0.549 4.719 4.170 0.000 0.000 0.295 114 I C -1.827 174.016 176.117 -0.456 0.000 1.078 114 I CA -0.740 60.486 61.300 -0.122 0.000 1.048 114 I CB 1.914 39.987 38.000 0.120 0.000 1.239 114 I HN 0.447 nan 8.210 nan 0.000 0.421 115 F N 6.882 126.868 119.950 0.059 0.000 2.496 115 F HA 0.509 5.036 4.527 0.000 0.000 0.341 115 F C -2.317 173.364 175.800 -0.199 0.000 1.134 115 F CA -2.069 55.886 58.000 -0.074 0.000 0.968 115 F CB 1.233 40.221 39.000 -0.021 0.000 1.205 115 F HN 0.191 nan 8.300 nan 0.000 0.436 116 P HA 0.199 nan 4.420 nan 0.000 0.272 116 P C -2.532 174.670 177.300 -0.163 0.000 1.230 116 P CA -1.163 61.647 63.100 -0.484 0.000 0.788 116 P CB 0.068 31.330 31.700 -0.730 0.000 0.949 117 P HA 0.044 nan 4.420 nan 0.000 0.268 117 P C -0.170 177.050 177.300 -0.133 0.000 1.205 117 P CA 0.092 63.073 63.100 -0.199 0.000 0.771 117 P CB 0.148 31.602 31.700 -0.409 0.000 0.858 118 S N 0.823 116.460 115.700 -0.105 0.000 2.592 118 S HA 0.115 4.585 4.470 0.000 0.000 0.271 118 S C 0.500 175.059 174.600 -0.068 0.000 1.326 118 S CA -0.314 57.843 58.200 -0.071 0.000 1.024 118 S CB 0.539 63.700 63.200 -0.064 0.000 0.921 118 S HN 0.302 nan 8.310 nan 0.000 0.527 119 D N 1.372 121.748 120.400 -0.040 0.000 2.178 119 D HA -0.057 4.583 4.640 0.000 0.000 0.201 119 D C 1.575 177.856 176.300 -0.032 0.000 0.980 119 D CA 1.392 55.377 54.000 -0.026 0.000 0.842 119 D CB -0.210 40.585 40.800 -0.009 0.000 0.948 119 D HN 0.739 nan 8.370 nan 0.000 0.472 120 E N 0.423 120.601 120.200 -0.036 0.000 2.110 120 E HA -0.207 4.143 4.350 0.000 0.000 0.193 120 E C 1.930 178.503 176.600 -0.045 0.000 0.988 120 E CA 0.846 57.224 56.400 -0.036 0.000 0.804 120 E CB -0.144 29.534 29.700 -0.037 0.000 0.745 120 E HN 0.342 nan 8.360 nan 0.000 0.458 121 Q N 0.150 119.913 119.800 -0.062 0.000 2.123 121 Q HA -0.067 4.273 4.340 0.000 0.000 0.199 121 Q C 2.047 177.999 176.000 -0.079 0.000 0.966 121 Q CA 0.713 56.471 55.803 -0.076 0.000 0.845 121 Q CB 0.037 28.715 28.738 -0.101 0.000 0.907 121 Q HN 0.302 nan 8.270 nan 0.000 0.439 122 L N 0.529 121.704 121.223 -0.081 0.000 2.131 122 L HA -0.182 4.158 4.340 0.000 0.000 0.210 122 L C 2.515 179.367 176.870 -0.030 0.000 1.092 122 L CA 1.230 56.029 54.840 -0.069 0.000 0.759 122 L CB -0.248 41.781 42.059 -0.049 0.000 0.903 122 L HN 0.164 nan 8.230 nan 0.000 0.435 123 K N -0.437 119.949 120.400 -0.024 0.000 2.103 123 K HA -0.093 4.227 4.320 0.000 0.000 0.204 123 K C 2.224 178.815 176.600 -0.015 0.000 1.052 123 K CA 1.118 57.398 56.287 -0.012 0.000 0.945 123 K CB 0.137 32.630 32.500 -0.011 0.000 0.722 123 K HN 0.100 nan 8.250 nan 0.000 0.443 124 S N -0.708 114.977 115.700 -0.025 0.000 2.382 124 S HA -0.059 4.411 4.470 0.000 0.000 0.228 124 S C 1.389 175.976 174.600 -0.022 0.000 1.027 124 S CA 1.309 59.494 58.200 -0.025 0.000 0.991 124 S CB -0.005 63.175 63.200 -0.033 0.000 0.823 124 S HN 0.692 nan 8.310 nan 0.000 0.469 125 G N 0.322 109.107 108.800 -0.025 0.000 2.296 125 G HA2 -0.157 3.803 3.960 0.000 0.000 0.188 125 G HA3 -0.157 3.803 3.960 0.000 0.000 0.188 125 G C 0.213 175.097 174.900 -0.025 0.000 1.000 125 G CA 0.009 45.099 45.100 -0.016 0.000 0.672 125 G HN 0.693 nan 8.290 nan 0.000 0.483 126 T N -1.185 113.340 114.554 -0.048 0.000 2.950 126 T HA 0.875 5.225 4.350 0.000 0.000 0.288 126 T C -0.210 174.417 174.700 -0.122 0.000 1.035 126 T CA 0.034 62.094 62.100 -0.065 0.000 1.028 126 T CB 2.529 71.361 68.868 -0.060 0.000 1.109 126 T HN 1.731 nan 8.240 nan 0.000 0.514 127 A N 1.077 123.802 122.820 -0.157 0.000 2.414 127 A HA 0.673 4.993 4.320 0.000 0.000 0.286 127 A C -0.384 177.058 177.584 -0.237 0.000 1.073 127 A CA -0.775 51.086 52.037 -0.292 0.000 0.727 127 A CB 1.371 20.055 19.000 -0.527 0.000 1.215 127 A HN 0.688 nan 8.150 nan 0.000 0.430 128 S N 1.305 116.877 115.700 -0.213 0.000 2.530 128 S HA 0.493 4.963 4.470 0.000 0.000 0.322 128 S C -0.322 174.201 174.600 -0.130 0.000 1.085 128 S CA -0.394 57.712 58.200 -0.158 0.000 1.096 128 S CB 1.197 64.333 63.200 -0.107 0.000 0.988 128 S HN 0.620 nan 8.310 nan 0.000 0.466 129 V N 4.656 124.493 119.914 -0.129 0.000 2.406 129 V HA 0.391 4.511 4.120 0.000 0.000 0.272 129 V C -0.109 176.066 176.094 0.135 0.000 1.043 129 V CA -0.507 61.805 62.300 0.020 0.000 0.915 129 V CB 1.365 33.225 31.823 0.062 0.000 0.988 129 V HN 0.615 nan 8.190 nan 0.000 0.466 130 V N 4.680 124.781 119.914 0.312 0.000 2.417 130 V HA 0.342 4.462 4.120 0.000 0.000 0.291 130 V C -0.102 176.344 176.094 0.586 0.000 1.024 130 V CA -0.459 62.084 62.300 0.404 0.000 0.861 130 V CB 1.649 33.626 31.823 0.256 0.000 0.985 130 V HN 0.988 nan 8.190 nan 0.000 0.436 131 c N 7.215 126.165 118.600 0.583 0.000 2.298 131 c HA 0.770 5.341 4.570 0.000 0.000 0.323 131 c C -0.428 173.851 174.090 0.316 0.000 1.284 131 c CA -0.624 55.930 56.329 0.375 0.000 1.577 131 c CB 0.316 42.885 42.510 0.097 0.000 2.249 131 c HN 0.832 nan 8.230 nan 0.000 0.497 132 L N 6.894 128.321 121.223 0.341 0.000 2.313 132 L HA 0.735 5.075 4.340 0.000 0.000 0.283 132 L C -1.187 175.856 176.870 0.287 0.000 1.013 132 L CA -0.110 54.948 54.840 0.365 0.000 0.816 132 L CB 1.264 43.637 42.059 0.524 0.000 1.236 132 L HN 0.582 nan 8.230 nan 0.000 0.419 133 L N 5.883 127.247 121.223 0.234 0.000 2.276 133 L HA 0.484 4.824 4.340 0.000 0.000 0.286 133 L C -0.057 177.047 176.870 0.389 0.000 1.024 133 L CA 0.182 55.125 54.840 0.172 0.000 0.826 133 L CB 0.937 42.977 42.059 -0.032 0.000 1.211 133 L HN 0.651 nan 8.230 nan 0.000 0.422 134 N N 3.082 121.995 118.700 0.354 0.000 2.400 134 N HA 0.207 4.947 4.740 0.000 0.000 0.288 134 N C -0.740 174.956 175.510 0.309 0.000 1.024 134 N CA -0.517 52.750 53.050 0.362 0.000 0.894 134 N CB 0.861 39.615 38.487 0.445 0.000 1.173 134 N HN 0.515 nan 8.380 nan 0.000 0.487 135 N N 2.004 120.812 118.700 0.180 0.000 2.608 135 N HA -0.221 4.519 4.740 0.000 0.000 0.273 135 N C -1.452 174.137 175.510 0.133 0.000 1.133 135 N CA 0.999 54.091 53.050 0.069 0.000 0.726 135 N CB -1.407 37.128 38.487 0.081 0.000 0.890 135 N HN 0.462 nan 8.380 nan 0.000 0.548 136 F N -1.353 118.642 119.950 0.076 0.000 2.603 136 F HA 0.828 5.355 4.527 0.000 0.000 0.317 136 F C -0.672 175.291 175.800 0.271 0.000 1.066 136 F CA -1.416 56.615 58.000 0.052 0.000 0.941 136 F CB 1.529 40.381 39.000 -0.247 0.000 1.291 136 F HN 0.055 nan 8.300 nan 0.000 0.472 137 Y N 2.432 122.973 120.300 0.403 0.000 2.479 137 Y HA 0.616 5.166 4.550 0.000 0.000 0.338 137 Y C -2.935 173.265 175.900 0.500 0.000 1.055 137 Y CA -2.257 56.093 58.100 0.417 0.000 1.023 137 Y CB 2.717 41.298 38.460 0.202 0.000 1.287 137 Y HN 0.510 nan 8.280 nan 0.000 0.447 138 P HA 0.260 nan 4.420 nan 0.000 0.297 138 P C 0.256 177.557 177.300 0.002 0.000 1.307 138 P CA -0.256 62.478 63.100 -0.609 0.000 0.773 138 P CB 1.243 32.639 31.700 -0.507 0.000 1.265 139 R N -0.137 120.177 120.500 -0.310 0.000 2.096 139 R HA -0.100 4.240 4.340 0.000 0.000 0.235 139 R C 0.744 177.050 176.300 0.010 0.000 1.127 139 R CA 0.997 56.860 56.100 -0.394 0.000 0.968 139 R CB -0.377 29.404 30.300 -0.866 0.000 0.861 139 R HN 0.550 nan 8.270 nan 0.000 0.440 140 E N 0.549 120.712 120.200 -0.062 0.000 2.614 140 E HA 0.062 4.412 4.350 0.000 0.000 0.245 140 E C -1.436 175.169 176.600 0.007 0.000 1.039 140 E CA 0.103 56.474 56.400 -0.050 0.000 0.948 140 E CB 0.386 30.025 29.700 -0.101 0.000 0.937 140 E HN 0.368 nan 8.360 nan 0.000 0.498 141 A N 4.977 127.799 122.820 0.002 0.000 2.604 141 A HA 0.501 4.821 4.320 0.000 0.000 0.295 141 A C -1.309 176.242 177.584 -0.056 0.000 1.067 141 A CA -0.808 51.209 52.037 -0.033 0.000 0.683 141 A CB 1.770 20.670 19.000 -0.167 0.000 1.281 141 A HN 0.514 nan 8.150 nan 0.000 0.407 142 K N 1.312 121.667 120.400 -0.075 0.000 2.471 142 K HA 0.664 4.984 4.320 0.000 0.000 0.252 142 K C -1.894 174.650 176.600 -0.093 0.000 0.938 142 K CA -0.424 55.825 56.287 -0.064 0.000 0.796 142 K CB 1.959 34.426 32.500 -0.055 0.000 1.161 142 K HN 0.499 nan 8.250 nan 0.000 0.425 143 V N 4.698 124.561 119.914 -0.084 0.000 2.409 143 V HA 0.312 4.432 4.120 0.000 0.000 0.290 143 V C -0.668 175.340 176.094 -0.143 0.000 1.017 143 V CA -0.779 61.430 62.300 -0.152 0.000 0.841 143 V CB 1.508 33.239 31.823 -0.154 0.000 1.003 143 V HN 0.808 nan 8.190 nan 0.000 0.426 144 Q N 2.625 122.307 119.800 -0.196 0.000 2.297 144 Q HA 0.556 4.896 4.340 0.000 0.000 0.268 144 Q C -1.539 174.317 176.000 -0.241 0.000 1.045 144 Q CA -0.604 55.134 55.803 -0.109 0.000 0.861 144 Q CB 2.844 31.556 28.738 -0.043 0.000 1.344 144 Q HN 0.688 nan 8.270 nan 0.000 0.452 145 W N 0.979 122.289 121.300 0.016 0.000 2.606 145 W HA 0.463 5.123 4.660 0.000 0.000 0.332 145 W C -0.372 176.142 176.519 -0.009 0.000 1.052 145 W CA -0.498 56.862 57.345 0.025 0.000 1.223 145 W CB 1.395 30.888 29.460 0.055 0.000 1.383 145 W HN 0.195 nan 8.180 nan 0.000 0.524 146 K N 2.799 123.327 120.400 0.213 0.000 2.656 146 K HA 0.389 4.709 4.320 0.000 0.000 0.241 146 K C -1.279 175.309 176.600 -0.020 0.000 0.967 146 K CA -0.700 55.622 56.287 0.058 0.000 0.946 146 K CB 1.774 34.269 32.500 -0.008 0.000 1.164 146 K HN 0.174 nan 8.250 nan 0.000 0.459 147 V N 3.205 123.048 119.914 -0.118 0.000 2.406 147 V HA 0.032 4.152 4.120 0.000 0.000 0.272 147 V C 0.468 176.309 176.094 -0.422 0.000 1.043 147 V CA -0.186 61.875 62.300 -0.399 0.000 0.915 147 V CB 0.935 32.463 31.823 -0.492 0.000 0.988 147 V HN 0.828 nan 8.190 nan 0.000 0.466 148 D N 4.343 124.492 120.400 -0.418 0.000 2.792 148 D HA -0.236 4.404 4.640 0.000 0.000 0.231 148 D C 1.177 177.378 176.300 -0.165 0.000 1.160 148 D CA 1.462 55.308 54.000 -0.256 0.000 0.697 148 D CB -0.795 39.889 40.800 -0.194 0.000 1.070 148 D HN 0.889 nan 8.370 nan 0.000 0.426 149 N N -2.503 116.109 118.700 -0.146 0.000 2.941 149 N HA -0.221 4.519 4.740 0.000 0.000 0.201 149 N C -0.015 175.447 175.510 -0.081 0.000 0.944 149 N CA 1.480 54.474 53.050 -0.093 0.000 1.027 149 N CB -1.236 37.208 38.487 -0.072 0.000 0.992 149 N HN 0.515 nan 8.380 nan 0.000 0.585 150 A N 0.954 123.709 122.820 -0.109 0.000 2.409 150 A HA 0.470 4.790 4.320 0.000 0.000 0.267 150 A C 0.534 178.083 177.584 -0.058 0.000 1.127 150 A CA -0.201 51.785 52.037 -0.086 0.000 0.795 150 A CB 0.258 19.190 19.000 -0.113 0.000 1.061 150 A HN 0.382 nan 8.150 nan 0.000 0.502 151 L N 1.989 123.197 121.223 -0.023 0.000 2.467 151 L HA 0.212 4.552 4.340 0.000 0.000 0.270 151 L C 0.164 177.049 176.870 0.026 0.000 1.205 151 L CA 0.826 55.674 54.840 0.012 0.000 0.828 151 L CB 0.567 42.633 42.059 0.012 0.000 1.101 151 L HN 0.706 nan 8.230 nan 0.000 0.479 152 Q N 2.383 122.229 119.800 0.075 0.000 2.345 152 Q HA 0.594 4.934 4.340 0.000 0.000 0.268 152 Q C -1.248 174.800 176.000 0.080 0.000 1.054 152 Q CA -0.592 55.257 55.803 0.077 0.000 0.835 152 Q CB 2.067 30.874 28.738 0.115 0.000 1.339 152 Q HN 0.703 nan 8.270 nan 0.000 0.447 153 S N -0.814 114.917 115.700 0.052 0.000 2.546 153 S HA 0.615 5.085 4.470 0.000 0.000 0.272 153 S C 0.489 175.109 174.600 0.033 0.000 1.140 153 S CA 0.102 58.331 58.200 0.048 0.000 0.920 153 S CB 1.736 64.957 63.200 0.035 0.000 1.083 153 S HN 0.879 nan 8.310 nan 0.000 0.476 154 G N 3.056 111.877 108.800 0.036 0.000 2.377 154 G HA2 -0.335 3.625 3.960 0.000 0.000 0.250 154 G HA3 -0.335 3.625 3.960 0.000 0.000 0.250 154 G C 0.507 175.414 174.900 0.012 0.000 1.039 154 G CA 0.690 45.804 45.100 0.024 0.000 0.625 154 G HN 0.851 nan 8.290 nan 0.000 0.526 155 N N 0.801 119.500 118.700 -0.000 0.000 2.362 155 N HA 0.314 5.054 4.740 0.000 0.000 0.204 155 N C 0.421 175.885 175.510 -0.076 0.000 1.166 155 N CA 0.983 54.014 53.050 -0.032 0.000 0.831 155 N CB 0.199 38.664 38.487 -0.037 0.000 1.008 155 N HN 1.159 nan 8.380 nan 0.000 0.472 156 S N -1.321 114.357 115.700 -0.037 0.000 2.549 156 S HA 0.540 5.010 4.470 0.000 0.000 0.280 156 S C -1.052 173.575 174.600 0.044 0.000 1.109 156 S CA -0.841 57.337 58.200 -0.037 0.000 0.905 156 S CB 2.344 65.521 63.200 -0.039 0.000 1.081 156 S HN 0.142 nan 8.310 nan 0.000 0.477 157 Q N 0.896 120.729 119.800 0.054 0.000 2.377 157 Q HA 0.536 4.876 4.340 0.000 0.000 0.271 157 Q C -1.120 174.949 176.000 0.114 0.000 1.077 157 Q CA -0.752 55.095 55.803 0.073 0.000 0.820 157 Q CB 2.417 31.181 28.738 0.044 0.000 1.347 157 Q HN 0.866 nan 8.270 nan 0.000 0.444 158 E N -0.187 120.079 120.200 0.110 0.000 2.288 158 E HA 0.705 5.055 4.350 0.000 0.000 0.268 158 E C -1.338 175.320 176.600 0.097 0.000 0.885 158 E CA -0.924 55.551 56.400 0.125 0.000 0.767 158 E CB 1.840 31.622 29.700 0.136 0.000 1.220 158 E HN 0.466 nan 8.360 nan 0.000 0.427 159 S N 1.055 116.818 115.700 0.105 0.000 2.547 159 S HA 0.616 5.086 4.470 0.000 0.000 0.281 159 S C -0.685 173.981 174.600 0.110 0.000 1.118 159 S CA -0.826 57.428 58.200 0.090 0.000 0.947 159 S CB 1.524 64.767 63.200 0.072 0.000 1.053 159 S HN 0.392 nan 8.310 nan 0.000 0.482 160 V N 2.392 122.366 119.914 0.100 0.000 2.555 160 V HA 0.646 4.766 4.120 0.000 0.000 0.302 160 V C 0.772 176.931 176.094 0.108 0.000 1.038 160 V CA -0.722 61.650 62.300 0.120 0.000 0.887 160 V CB 1.744 33.626 31.823 0.098 0.000 0.991 160 V HN 1.115 nan 8.190 nan 0.000 0.434 161 T N 0.572 115.197 114.554 0.118 0.000 2.860 161 T HA 0.390 4.740 4.350 0.000 0.000 0.299 161 T C 0.005 174.793 174.700 0.148 0.000 1.045 161 T CA -0.401 61.758 62.100 0.098 0.000 1.071 161 T CB 1.195 70.100 68.868 0.061 0.000 0.985 161 T HN 0.722 nan 8.240 nan 0.000 0.537 162 E N 0.472 120.733 120.200 0.102 0.000 2.409 162 E HA 0.079 4.429 4.350 0.000 0.000 0.257 162 E C 0.239 176.865 176.600 0.043 0.000 1.150 162 E CA -0.168 56.298 56.400 0.111 0.000 0.942 162 E CB 0.444 30.178 29.700 0.056 0.000 0.979 162 E HN 0.691 nan 8.360 nan 0.000 0.447 163 Q N 1.655 121.444 119.800 -0.019 0.000 2.315 163 Q HA -0.083 4.257 4.340 0.000 0.000 0.289 163 Q C -0.433 175.456 176.000 -0.185 0.000 1.044 163 Q CA 0.162 55.783 55.803 -0.303 0.000 0.920 163 Q CB 0.520 29.099 28.738 -0.264 0.000 1.214 163 Q HN 0.528 nan 8.270 nan 0.000 0.392 164 D N 1.064 121.329 120.400 -0.225 0.000 2.372 164 D HA -0.032 4.608 4.640 0.000 0.000 0.243 164 D C 0.534 176.773 176.300 -0.102 0.000 1.121 164 D CA 0.380 54.302 54.000 -0.131 0.000 0.898 164 D CB 1.129 41.854 40.800 -0.126 0.000 1.202 164 D HN 0.697 nan 8.370 nan 0.000 0.428 165 S N 3.316 118.977 115.700 -0.064 0.000 2.436 165 S HA -0.068 4.402 4.470 0.000 0.000 0.228 165 S C 1.314 175.886 174.600 -0.045 0.000 1.014 165 S CA 0.462 58.634 58.200 -0.046 0.000 0.950 165 S CB 0.256 63.439 63.200 -0.028 0.000 0.784 165 S HN 0.410 nan 8.310 nan 0.000 0.504 166 K N 1.249 121.621 120.400 -0.048 0.000 2.225 166 K HA 0.242 4.562 4.320 0.000 0.000 0.204 166 K C 1.527 178.093 176.600 -0.056 0.000 1.047 166 K CA 0.810 57.071 56.287 -0.042 0.000 0.970 166 K CB -0.815 31.667 32.500 -0.030 0.000 0.939 166 K HN 0.233 nan 8.250 nan 0.000 0.472 167 D N 1.197 121.557 120.400 -0.066 0.000 2.097 167 D HA -0.049 4.591 4.640 0.000 0.000 0.197 167 D C 0.207 176.437 176.300 -0.117 0.000 0.984 167 D CA 0.975 54.929 54.000 -0.077 0.000 0.826 167 D CB 0.034 40.791 40.800 -0.071 0.000 0.973 167 D HN 0.006 nan 8.370 nan 0.000 0.460 168 S N -1.526 114.086 115.700 -0.147 0.000 3.482 168 S HA -0.140 4.330 4.470 0.000 0.000 0.294 168 S C 0.354 174.800 174.600 -0.257 0.000 1.244 168 S CA 0.814 58.891 58.200 -0.205 0.000 0.911 168 S CB -1.895 61.179 63.200 -0.210 0.000 1.070 168 S HN 0.528 nan 8.310 nan 0.000 0.614 169 T N -0.593 113.816 114.554 -0.242 0.000 2.943 169 T HA 0.749 5.099 4.350 0.000 0.000 0.284 169 T C -0.246 174.167 174.700 -0.479 0.000 1.015 169 T CA -0.617 61.337 62.100 -0.244 0.000 1.042 169 T CB 1.035 69.835 68.868 -0.114 0.000 1.055 169 T HN 0.166 nan 8.240 nan 0.000 0.500 170 Y N -0.127 119.930 120.300 -0.406 0.000 2.453 170 Y HA 0.635 5.185 4.550 0.000 0.000 0.326 170 Y C 0.760 176.195 175.900 -0.775 0.000 1.186 170 Y CA -0.822 56.937 58.100 -0.568 0.000 1.200 170 Y CB 1.982 40.053 38.460 -0.650 0.000 1.247 170 Y HN 0.710 nan 8.280 nan 0.000 0.482 171 S N 1.843 117.438 115.700 -0.175 0.000 2.548 171 S HA 0.699 5.169 4.470 0.000 0.000 0.286 171 S C -1.647 173.092 174.600 0.232 0.000 1.098 171 S CA -0.777 57.459 58.200 0.060 0.000 0.930 171 S CB 1.682 64.938 63.200 0.093 0.000 1.070 171 S HN 0.563 nan 8.310 nan 0.000 0.480 172 L N 2.569 124.029 121.223 0.395 0.000 2.431 172 L HA 0.711 5.051 4.340 0.000 0.000 0.266 172 L C -0.667 176.351 176.870 0.246 0.000 0.978 172 L CA -0.242 54.791 54.840 0.322 0.000 0.822 172 L CB 1.944 44.241 42.059 0.397 0.000 1.310 172 L HN 0.795 nan 8.230 nan 0.000 0.409 173 S N 2.090 117.908 115.700 0.198 0.000 2.501 173 S HA 0.725 5.195 4.470 0.000 0.000 0.301 173 S C -0.680 174.045 174.600 0.208 0.000 1.096 173 S CA -0.596 57.724 58.200 0.201 0.000 1.063 173 S CB 1.882 65.181 63.200 0.164 0.000 1.042 173 S HN 0.585 nan 8.310 nan 0.000 0.494 174 S N 1.552 117.417 115.700 0.275 0.000 2.605 174 S HA 0.645 5.115 4.470 0.000 0.000 0.308 174 S C -1.004 173.886 174.600 0.484 0.000 1.113 174 S CA -0.476 57.949 58.200 0.374 0.000 1.049 174 S CB 1.011 64.459 63.200 0.414 0.000 1.001 174 S HN 0.821 nan 8.310 nan 0.000 0.480 175 T N 5.759 120.482 114.554 0.281 0.000 2.770 175 T HA 0.394 4.744 4.350 0.000 0.000 0.283 175 T C -0.893 173.721 174.700 -0.144 0.000 0.988 175 T CA -0.534 61.629 62.100 0.104 0.000 0.957 175 T CB 0.981 69.879 68.868 0.050 0.000 0.930 175 T HN 0.551 nan 8.240 nan 0.000 0.443 176 L N 4.708 125.650 121.223 -0.468 0.000 2.264 176 L HA 0.429 4.769 4.340 0.000 0.000 0.287 176 L C -0.395 176.264 176.870 -0.352 0.000 1.039 176 L CA -0.209 54.206 54.840 -0.709 0.000 0.829 176 L CB 0.542 41.691 42.059 -1.517 0.000 1.211 176 L HN 0.666 nan 8.230 nan 0.000 0.427 177 T N 6.415 120.837 114.554 -0.220 0.000 2.767 177 T HA 0.654 5.004 4.350 0.000 0.000 0.284 177 T C 0.025 174.675 174.700 -0.084 0.000 0.973 177 T CA -0.341 61.680 62.100 -0.131 0.000 0.996 177 T CB 1.631 70.446 68.868 -0.088 0.000 0.927 177 T HN 0.443 nan 8.240 nan 0.000 0.456 178 L N 1.818 123.008 121.223 -0.055 0.000 2.415 178 L HA 0.541 4.882 4.340 0.000 0.000 0.256 178 L C 0.284 177.164 176.870 0.018 0.000 1.010 178 L CA -1.241 53.607 54.840 0.014 0.000 0.826 178 L CB 2.396 44.517 42.059 0.104 0.000 1.405 178 L HN 0.677 nan 8.230 nan 0.000 0.410 179 S N -0.042 115.686 115.700 0.047 0.000 2.564 179 S HA 0.116 4.586 4.470 0.000 0.000 0.278 179 S C 0.798 175.447 174.600 0.082 0.000 1.333 179 S CA -0.615 57.611 58.200 0.044 0.000 1.048 179 S CB 1.498 64.724 63.200 0.043 0.000 0.900 179 S HN 0.679 nan 8.310 nan 0.000 0.505 180 K N 1.656 122.090 120.400 0.055 0.000 2.113 180 K HA -0.207 4.113 4.320 0.000 0.000 0.208 180 K C 2.044 178.726 176.600 0.137 0.000 1.047 180 K CA 1.680 58.018 56.287 0.085 0.000 0.928 180 K CB -0.894 31.631 32.500 0.042 0.000 0.716 180 K HN 0.837 nan 8.250 nan 0.000 0.446 181 A N 0.736 123.613 122.820 0.094 0.000 1.929 181 A HA -0.154 4.166 4.320 0.000 0.000 0.216 181 A C 1.845 179.486 177.584 0.094 0.000 1.176 181 A CA 1.831 53.916 52.037 0.079 0.000 0.628 181 A CB -0.480 18.549 19.000 0.047 0.000 0.816 181 A HN 0.393 nan 8.150 nan 0.000 0.444 182 D N -2.133 118.340 120.400 0.123 0.000 2.178 182 D HA -0.141 4.499 4.640 0.000 0.000 0.202 182 D C 1.623 178.079 176.300 0.260 0.000 0.974 182 D CA 1.115 55.209 54.000 0.157 0.000 0.841 182 D CB -0.208 40.682 40.800 0.149 0.000 0.953 182 D HN 0.514 nan 8.370 nan 0.000 0.478 183 Y N 1.446 121.836 120.300 0.150 0.000 2.181 183 Y HA -0.073 4.477 4.550 0.000 0.000 0.288 183 Y C 1.682 177.725 175.900 0.238 0.000 1.146 183 Y CA 1.555 59.787 58.100 0.220 0.000 1.164 183 Y CB -0.012 38.498 38.460 0.083 0.000 0.982 183 Y HN 0.000 nan 8.280 nan 0.000 0.515 184 E N -0.249 120.024 120.200 0.122 0.000 2.482 184 E HA -0.101 4.249 4.350 0.000 0.000 0.196 184 E C 1.636 178.186 176.600 -0.085 0.000 1.047 184 E CA 0.317 56.717 56.400 0.001 0.000 0.869 184 E CB 0.007 29.750 29.700 0.071 0.000 0.836 184 E HN 0.495 nan 8.360 nan 0.000 0.520 185 K N 0.159 120.474 120.400 -0.142 0.000 2.439 185 K HA -0.019 4.302 4.320 0.000 0.000 0.197 185 K C 0.468 176.646 176.600 -0.703 0.000 1.041 185 K CA 0.696 56.736 56.287 -0.412 0.000 0.970 185 K CB 0.142 32.331 32.500 -0.518 0.000 0.773 185 K HN 0.164 nan 8.250 nan 0.000 0.479 186 H N -1.449 117.558 119.070 -0.106 0.000 2.949 186 H HA 0.234 4.791 4.556 0.000 0.000 0.356 186 H C 0.104 175.311 175.328 -0.202 0.000 1.212 186 H CA -0.655 55.277 56.048 -0.193 0.000 1.136 186 H CB 1.946 31.511 29.762 -0.328 0.000 1.869 186 H HN -0.241 nan 8.280 nan 0.000 0.556 187 K N 0.090 120.432 120.400 -0.097 0.000 2.325 187 K HA 0.208 4.528 4.320 0.000 0.000 0.203 187 K C 0.200 176.712 176.600 -0.148 0.000 1.128 187 K CA 0.331 56.569 56.287 -0.083 0.000 0.931 187 K CB 0.793 33.261 32.500 -0.053 0.000 1.125 187 K HN 0.112 nan 8.250 nan 0.000 0.487 188 V N 2.204 121.945 119.914 -0.287 0.000 2.394 188 V HA 0.306 4.426 4.120 0.000 0.000 0.282 188 V C -1.265 174.507 176.094 -0.537 0.000 1.031 188 V CA -0.667 61.450 62.300 -0.304 0.000 0.881 188 V CB 0.682 32.390 31.823 -0.193 0.000 0.982 188 V HN 0.127 nan 8.190 nan 0.000 0.451 189 Y N 2.892 122.941 120.300 -0.419 0.000 2.326 189 Y HA 0.722 5.272 4.550 0.000 0.000 0.331 189 Y C 0.298 176.112 175.900 -0.143 0.000 0.962 189 Y CA -0.461 57.457 58.100 -0.302 0.000 1.167 189 Y CB 2.011 40.183 38.460 -0.480 0.000 1.148 189 Y HN 0.712 nan 8.280 nan 0.000 0.463 190 A N 2.086 124.987 122.820 0.134 0.000 2.342 190 A HA 0.629 4.949 4.320 0.000 0.000 0.323 190 A C -1.241 176.341 177.584 -0.003 0.000 1.125 190 A CA -0.670 51.403 52.037 0.060 0.000 0.785 190 A CB 0.924 19.912 19.000 -0.020 0.000 1.221 190 A HN 0.849 nan 8.150 nan 0.000 0.463 191 c N 2.544 121.042 118.600 -0.170 0.000 2.251 191 c HA 0.584 5.154 4.570 0.000 0.000 0.323 191 c C 0.027 173.921 174.090 -0.328 0.000 1.241 191 c CA -0.377 55.650 56.329 -0.504 0.000 1.601 191 c CB -0.738 41.461 42.510 -0.520 0.000 2.251 191 c HN 0.874 nan 8.230 nan 0.000 0.488 192 E N 4.577 124.579 120.200 -0.330 0.000 2.109 192 E HA 0.558 4.908 4.350 0.000 0.000 0.278 192 E C -1.232 175.240 176.600 -0.214 0.000 0.954 192 E CA -0.257 56.017 56.400 -0.210 0.000 0.779 192 E CB 1.251 30.864 29.700 -0.145 0.000 1.093 192 E HN 0.626 nan 8.360 nan 0.000 0.401 193 V N 3.917 123.725 119.914 -0.176 0.000 2.495 193 V HA 0.364 4.484 4.120 0.000 0.000 0.298 193 V C -0.239 175.784 176.094 -0.118 0.000 1.031 193 V CA -0.677 61.523 62.300 -0.167 0.000 0.871 193 V CB 2.012 33.721 31.823 -0.189 0.000 0.988 193 V HN 0.693 nan 8.190 nan 0.000 0.432 194 T N 4.670 119.164 114.554 -0.101 0.000 2.809 194 T HA 0.569 4.919 4.350 0.000 0.000 0.284 194 T C -0.881 173.800 174.700 -0.032 0.000 0.992 194 T CA -0.344 61.716 62.100 -0.066 0.000 0.957 194 T CB 0.566 69.394 68.868 -0.067 0.000 0.942 194 T HN 0.794 nan 8.240 nan 0.000 0.439 195 H N 1.738 120.728 119.070 -0.134 0.000 3.046 195 H HA 0.223 4.779 4.556 0.000 0.000 0.363 195 H C 0.564 175.847 175.328 -0.075 0.000 1.203 195 H CA -0.465 55.500 56.048 -0.137 0.000 1.169 195 H CB 2.121 31.754 29.762 -0.215 0.000 1.851 195 H HN 0.670 nan 8.280 nan 0.000 0.546 196 Q N 2.402 121.831 119.800 -0.619 0.000 2.077 196 Q HA -0.095 4.245 4.340 0.000 0.000 0.206 196 Q C 1.367 177.324 176.000 -0.073 0.000 0.989 196 Q CA 2.178 57.795 55.803 -0.311 0.000 0.853 196 Q CB -0.332 28.198 28.738 -0.347 0.000 0.907 196 Q HN 0.814 nan 8.270 nan 0.000 0.418 197 G N -0.152 108.718 108.800 0.116 0.000 3.026 197 G HA2 0.138 4.099 3.960 0.000 0.000 0.208 197 G HA3 0.138 4.099 3.960 0.000 0.000 0.208 197 G C -0.027 174.955 174.900 0.137 0.000 1.169 197 G CA -0.160 45.055 45.100 0.191 0.000 0.788 197 G HN 0.093 nan 8.290 nan 0.000 0.533 198 L N -0.377 120.912 121.223 0.110 0.000 2.334 198 L HA 0.500 4.840 4.340 0.000 0.000 0.270 198 L C 0.785 177.660 176.870 0.009 0.000 1.018 198 L CA -0.554 54.311 54.840 0.041 0.000 0.811 198 L CB 1.987 44.059 42.059 0.021 0.000 1.271 198 L HN -0.126 nan 8.230 nan 0.000 0.443 199 S N 0.726 116.422 115.700 -0.006 0.000 4.069 199 S HA 0.173 4.643 4.470 0.000 0.000 0.192 199 S C 0.089 174.675 174.600 -0.024 0.000 1.441 199 S CA -0.361 57.831 58.200 -0.014 0.000 0.994 199 S CB -0.683 62.509 63.200 -0.014 0.000 1.456 199 S HN 0.653 nan 8.310 nan 0.000 0.458 200 S N 3.939 119.624 115.700 -0.026 0.000 2.569 200 S HA 0.217 4.687 4.470 0.000 0.000 0.274 200 S C -2.203 172.374 174.600 -0.038 0.000 1.353 200 S CA -0.617 57.561 58.200 -0.037 0.000 1.023 200 S CB 0.018 63.194 63.200 -0.040 0.000 0.876 200 S HN 0.510 nan 8.310 nan 0.000 0.540 201 P HA 0.410 nan 4.420 nan 0.000 0.300 201 P C -1.071 176.191 177.300 -0.063 0.000 1.356 201 P CA -0.581 62.484 63.100 -0.058 0.000 0.823 201 P CB 0.639 32.303 31.700 -0.060 0.000 0.934 202 V N 2.944 122.815 119.914 -0.072 0.000 2.614 202 V HA 0.271 4.391 4.120 0.000 0.000 0.291 202 V C 0.969 177.006 176.094 -0.095 0.000 1.049 202 V CA 0.319 62.572 62.300 -0.077 0.000 1.038 202 V CB 1.120 32.893 31.823 -0.083 0.000 0.980 202 V HN 0.661 nan 8.190 nan 0.000 0.481 203 T N 4.624 119.128 114.554 -0.083 0.000 2.807 203 T HA 0.540 4.890 4.350 0.000 0.000 0.279 203 T C -0.645 174.009 174.700 -0.076 0.000 0.993 203 T CA -0.746 61.300 62.100 -0.089 0.000 0.970 203 T CB 0.909 69.734 68.868 -0.072 0.000 0.950 203 T HN 0.677 nan 8.240 nan 0.000 0.441 204 K N 2.975 123.324 120.400 -0.084 0.000 2.358 204 K HA 0.641 4.961 4.320 0.000 0.000 0.260 204 K C -0.666 175.944 176.600 0.017 0.000 0.956 204 K CA -0.498 55.763 56.287 -0.044 0.000 0.834 204 K CB 1.150 33.606 32.500 -0.073 0.000 1.102 204 K HN 0.697 nan 8.250 nan 0.000 0.431 205 S N 3.047 118.785 115.700 0.063 0.000 2.667 205 S HA 0.841 5.311 4.470 0.000 0.000 0.292 205 S C -1.013 173.725 174.600 0.230 0.000 1.126 205 S CA -0.836 57.430 58.200 0.111 0.000 0.881 205 S CB 0.821 64.032 63.200 0.017 0.000 1.132 205 S HN 0.505 nan 8.310 nan 0.000 0.492 206 F N -0.435 119.589 119.950 0.124 0.000 2.631 206 F HA 0.773 5.300 4.527 0.000 0.000 0.308 206 F C -1.161 174.731 175.800 0.153 0.000 1.097 206 F CA -1.043 57.028 58.000 0.120 0.000 0.952 206 F CB 0.723 39.797 39.000 0.122 0.000 1.307 206 F HN 0.532 nan 8.300 nan 0.000 0.450 207 N N 1.450 120.276 118.700 0.209 0.000 2.509 207 N HA 0.384 5.124 4.740 0.000 0.000 0.287 207 N C 0.747 176.434 175.510 0.294 0.000 1.121 207 N CA -0.737 52.386 53.050 0.121 0.000 0.977 207 N CB 1.726 40.269 38.487 0.093 0.000 1.167 207 N HN 0.782 nan 8.380 nan 0.000 0.476 208 R N 1.033 121.651 120.500 0.197 0.000 2.115 208 R HA 0.025 4.365 4.340 0.000 0.000 0.230 208 R C 0.900 177.325 176.300 0.209 0.000 1.111 208 R CA 0.848 57.103 56.100 0.257 0.000 0.976 208 R CB -0.296 30.062 30.300 0.098 0.000 0.870 208 R HN 0.677 nan 8.270 nan 0.000 0.445 209 G N 0.000 108.885 108.800 0.142 0.000 5.446 209 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 209 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 209 G CA 0.000 45.166 45.100 0.110 0.000 0.502 209 G HN 0.000 nan 8.290 nan 0.000 0.925