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 1za3_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDVN TAVAWYQQKP GKAPKLLIYA DATA SEQUENCE ASYLYSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQS SSSPYTFGQG DATA SEQUENCE TKVEIKRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR GEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.283 176.300 -0.029 0.000 2.045 1 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 1 D CB 0.000 40.788 40.800 -0.019 0.000 0.688 2 I N 0.752 121.295 120.570 -0.044 0.000 2.945 2 I HA 0.306 4.476 4.170 -0.000 0.000 0.292 2 I C 0.385 176.481 176.117 -0.035 0.000 1.093 2 I CA -0.208 61.065 61.300 -0.045 0.000 1.336 2 I CB 0.761 38.716 38.000 -0.075 0.000 1.435 2 I HN 0.144 nan 8.210 nan 0.000 0.593 3 Q N 3.637 123.422 119.800 -0.026 0.000 2.263 3 Q HA 0.388 4.728 4.340 -0.000 0.000 0.262 3 Q C -1.639 174.354 176.000 -0.012 0.000 0.984 3 Q CA -0.791 55.005 55.803 -0.011 0.000 0.813 3 Q CB 1.653 30.394 28.738 0.005 0.000 1.299 3 Q HN 0.487 nan 8.270 nan 0.000 0.428 4 M N 2.504 122.094 119.600 -0.016 0.000 2.188 4 M HA 0.372 4.852 4.480 -0.000 0.000 0.357 4 M C -0.590 175.728 176.300 0.031 0.000 1.204 4 M CA -0.139 55.150 55.300 -0.019 0.000 1.095 4 M CB 0.959 33.519 32.600 -0.066 0.000 1.604 4 M HN 0.476 nan 8.290 nan 0.000 0.464 5 T N 3.654 118.236 114.554 0.046 0.000 2.791 5 T HA 0.481 4.831 4.350 -0.000 0.000 0.288 5 T C 0.060 174.818 174.700 0.098 0.000 0.999 5 T CA -0.635 61.508 62.100 0.071 0.000 0.952 5 T CB 1.629 70.537 68.868 0.066 0.000 0.938 5 T HN 0.518 nan 8.240 nan 0.000 0.444 6 Q N 1.263 121.131 119.800 0.113 0.000 2.180 6 Q HA 0.776 5.116 4.340 -0.000 0.000 0.241 6 Q C -0.532 175.545 176.000 0.128 0.000 0.970 6 Q CA -0.799 55.095 55.803 0.151 0.000 0.919 6 Q CB 1.531 30.373 28.738 0.175 0.000 1.222 6 Q HN 0.571 nan 8.270 nan 0.000 0.482 7 S N 0.825 116.609 115.700 0.140 0.000 2.605 7 S HA 0.414 4.884 4.470 -0.000 0.000 0.279 7 S C -2.669 171.988 174.600 0.096 0.000 1.166 7 S CA -0.884 57.378 58.200 0.104 0.000 0.975 7 S CB 1.326 64.582 63.200 0.094 0.000 1.111 7 S HN 0.344 nan 8.310 nan 0.000 0.465 8 P HA 0.504 nan 4.420 nan 0.000 0.306 8 P C 0.307 177.653 177.300 0.076 0.000 1.309 8 P CA -0.552 62.590 63.100 0.070 0.000 0.759 8 P CB 0.576 32.311 31.700 0.058 0.000 1.314 9 S N -1.587 114.153 115.700 0.066 0.000 2.436 9 S HA 0.054 4.523 4.470 -0.000 0.000 0.228 9 S C 0.776 175.412 174.600 0.060 0.000 1.014 9 S CA 0.799 59.035 58.200 0.061 0.000 0.950 9 S CB -0.480 62.753 63.200 0.056 0.000 0.784 9 S HN 0.688 nan 8.310 nan 0.000 0.504 10 S N 0.510 116.250 115.700 0.066 0.000 2.537 10 S HA 0.726 5.196 4.470 -0.000 0.000 0.270 10 S C -1.264 173.384 174.600 0.079 0.000 1.142 10 S CA -1.145 57.102 58.200 0.078 0.000 0.870 10 S CB 1.718 64.965 63.200 0.079 0.000 1.112 10 S HN 0.280 nan 8.310 nan 0.000 0.466 11 L N -1.111 120.168 121.223 0.094 0.000 2.469 11 L HA 0.970 5.309 4.340 -0.000 0.000 0.256 11 L C -0.790 176.148 176.870 0.113 0.000 1.006 11 L CA -0.631 54.261 54.840 0.086 0.000 0.832 11 L CB 1.782 43.877 42.059 0.060 0.000 1.421 11 L HN 0.596 nan 8.230 nan 0.000 0.410 12 S N 0.648 116.410 115.700 0.103 0.000 2.478 12 S HA 0.947 5.417 4.470 -0.000 0.000 0.312 12 S C -0.620 174.030 174.600 0.083 0.000 1.094 12 S CA -0.054 58.220 58.200 0.123 0.000 1.081 12 S CB 1.372 64.660 63.200 0.147 0.000 1.007 12 S HN 1.110 nan 8.310 nan 0.000 0.475 13 A N 2.648 125.510 122.820 0.071 0.000 2.475 13 A HA 0.810 5.130 4.320 -0.000 0.000 0.301 13 A C -0.300 177.293 177.584 0.016 0.000 1.059 13 A CA -0.593 51.464 52.037 0.032 0.000 0.710 13 A CB 1.715 20.721 19.000 0.010 0.000 1.288 13 A HN 0.593 nan 8.150 nan 0.000 0.408 14 S N -0.072 115.627 115.700 -0.002 0.000 2.632 14 S HA 0.490 4.959 4.470 -0.000 0.000 0.271 14 S C 0.295 174.877 174.600 -0.029 0.000 1.260 14 S CA -0.464 57.722 58.200 -0.022 0.000 1.010 14 S CB 0.855 64.042 63.200 -0.021 0.000 0.965 14 S HN 0.852 nan 8.310 nan 0.000 0.534 15 V N 2.793 122.684 119.914 -0.039 0.000 2.644 15 V HA 0.245 4.365 4.120 -0.000 0.000 0.305 15 V C 1.643 177.715 176.094 -0.037 0.000 1.053 15 V CA 1.049 63.327 62.300 -0.037 0.000 1.186 15 V CB -0.496 31.303 31.823 -0.039 0.000 0.895 15 V HN 1.285 nan 8.190 nan 0.000 0.490 16 G N 2.829 111.603 108.800 -0.043 0.000 2.184 16 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.264 16 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.264 16 G C -0.003 174.865 174.900 -0.053 0.000 0.975 16 G CA 0.244 45.315 45.100 -0.048 0.000 0.642 16 G HN 0.727 nan 8.290 nan 0.000 0.536 17 D N -0.273 120.096 120.400 -0.051 0.000 2.358 17 D HA 0.409 5.049 4.640 -0.000 0.000 0.244 17 D C 0.697 176.952 176.300 -0.075 0.000 1.163 17 D CA -0.292 53.677 54.000 -0.051 0.000 0.945 17 D CB 0.507 41.285 40.800 -0.037 0.000 1.152 17 D HN 0.142 nan 8.370 nan 0.000 0.451 18 R N 1.644 122.099 120.500 -0.075 0.000 2.198 18 R HA 0.295 4.635 4.340 -0.000 0.000 0.339 18 R C -1.271 174.969 176.300 -0.100 0.000 1.020 18 R CA -0.480 55.561 56.100 -0.099 0.000 0.864 18 R CB 0.195 30.442 30.300 -0.089 0.000 1.105 18 R HN 0.159 nan 8.270 nan 0.000 0.463 19 V N 3.740 123.573 119.914 -0.135 0.000 2.644 19 V HA 0.369 4.488 4.120 -0.000 0.000 0.295 19 V C 0.090 176.088 176.094 -0.160 0.000 1.053 19 V CA -0.187 62.032 62.300 -0.134 0.000 0.987 19 V CB 1.953 33.677 31.823 -0.164 0.000 1.006 19 V HN 0.789 nan 8.190 nan 0.000 0.472 20 T N 5.177 119.657 114.554 -0.124 0.000 2.985 20 T HA 0.575 4.925 4.350 -0.000 0.000 0.315 20 T C -0.586 174.057 174.700 -0.095 0.000 1.001 20 T CA -0.135 61.892 62.100 -0.121 0.000 1.016 20 T CB 0.598 69.421 68.868 -0.076 0.000 0.993 20 T HN 0.343 nan 8.240 nan 0.000 0.454 21 I N 2.916 123.399 120.570 -0.145 0.000 2.339 21 I HA 0.478 4.648 4.170 -0.000 0.000 0.290 21 I C 0.622 176.754 176.117 0.024 0.000 0.994 21 I CA -0.544 60.721 61.300 -0.058 0.000 1.191 21 I CB 1.740 39.684 38.000 -0.092 0.000 1.343 21 I HN 0.530 nan 8.210 nan 0.000 0.458 22 T N 4.921 119.562 114.554 0.146 0.000 2.940 22 T HA 0.622 4.971 4.350 -0.000 0.000 0.288 22 T C -1.057 173.845 174.700 0.337 0.000 1.033 22 T CA -0.512 61.733 62.100 0.243 0.000 1.033 22 T CB 1.604 70.562 68.868 0.150 0.000 1.079 22 T HN 0.779 nan 8.240 nan 0.000 0.496 23 c N 5.231 124.063 118.600 0.387 0.000 2.716 23 c HA 0.725 5.295 4.570 -0.000 0.000 0.366 23 c C -0.844 173.413 174.090 0.278 0.000 1.073 23 c CA -0.774 55.734 56.329 0.298 0.000 1.260 23 c CB 0.347 42.999 42.510 0.236 0.000 1.755 23 c HN 1.167 nan 8.230 nan 0.000 0.475 24 R N 4.881 125.493 120.500 0.188 0.000 2.360 24 R HA 0.714 5.054 4.340 -0.000 0.000 0.318 24 R C -0.138 176.235 176.300 0.120 0.000 0.950 24 R CA -0.049 56.165 56.100 0.189 0.000 0.837 24 R CB 1.414 31.795 30.300 0.135 0.000 1.165 24 R HN 0.994 nan 8.270 nan 0.000 0.458 25 A N 2.625 125.527 122.820 0.138 0.000 2.354 25 A HA 0.221 4.540 4.320 -0.000 0.000 0.269 25 A C 1.070 178.690 177.584 0.060 0.000 1.109 25 A CA -0.201 51.868 52.037 0.052 0.000 0.800 25 A CB 0.899 19.910 19.000 0.019 0.000 1.045 25 A HN 0.979 nan 8.150 nan 0.000 0.489 26 S N 1.390 117.105 115.700 0.025 0.000 2.428 26 S HA -0.009 4.461 4.470 -0.000 0.000 0.230 26 S C 0.765 175.378 174.600 0.022 0.000 1.014 26 S CA 0.899 59.113 58.200 0.024 0.000 0.957 26 S CB -0.154 63.054 63.200 0.012 0.000 0.784 26 S HN 0.766 nan 8.310 nan 0.000 0.499 27 Q N 0.870 120.679 119.800 0.015 0.000 2.359 27 Q HA 0.437 4.777 4.340 -0.000 0.000 0.275 27 Q C -1.347 174.674 176.000 0.035 0.000 1.082 27 Q CA -0.844 54.968 55.803 0.014 0.000 0.849 27 Q CB 1.399 30.133 28.738 -0.007 0.000 1.377 27 Q HN 0.233 nan 8.270 nan 0.000 0.452 28 D N 0.459 120.880 120.400 0.037 0.000 2.383 28 D HA 0.063 4.703 4.640 -0.000 0.000 0.252 28 D C -0.032 176.299 176.300 0.050 0.000 1.166 28 D CA -0.063 53.973 54.000 0.060 0.000 0.879 28 D CB 1.236 42.061 40.800 0.041 0.000 1.164 28 D HN 0.321 nan 8.370 nan 0.000 0.462 29 V N 0.963 120.933 119.914 0.094 0.000 3.070 29 V HA 0.325 4.445 4.120 -0.000 0.000 0.345 29 V C 0.895 177.043 176.094 0.089 0.000 1.403 29 V CA -0.492 61.837 62.300 0.049 0.000 1.155 29 V CB -0.729 31.078 31.823 -0.026 0.000 1.140 29 V HN 0.634 nan 8.190 nan 0.000 0.505 30 N N 2.125 120.893 118.700 0.113 0.000 1.504 30 N HA -0.213 4.526 4.740 -0.000 0.000 0.155 30 N C 0.653 176.272 175.510 0.182 0.000 0.736 30 N CA 2.918 56.029 53.050 0.103 0.000 1.095 30 N CB -1.467 37.052 38.487 0.053 0.000 1.315 30 N HN 0.988 nan 8.380 nan 0.000 0.467 31 T N -2.159 112.482 114.554 0.146 0.000 3.226 31 T HA 0.802 5.152 4.350 -0.000 0.000 0.378 31 T C -0.234 174.534 174.700 0.115 0.000 1.380 31 T CA 0.124 62.347 62.100 0.204 0.000 1.396 31 T CB 0.988 69.937 68.868 0.134 0.000 1.044 31 T HN 0.771 nan 8.240 nan 0.000 0.586 32 A N 1.919 124.780 122.820 0.069 0.000 2.579 32 A HA 0.631 4.951 4.320 -0.000 0.000 0.254 32 A C -0.125 177.379 177.584 -0.134 0.000 0.873 32 A CA -0.364 51.655 52.037 -0.029 0.000 1.106 32 A CB 0.405 19.378 19.000 -0.045 0.000 1.222 32 A HN 0.614 nan 8.150 nan 0.000 0.470 33 V N 0.508 120.309 119.914 -0.189 0.000 2.547 33 V HA 0.834 4.954 4.120 -0.000 0.000 0.299 33 V C 0.547 176.506 176.094 -0.225 0.000 1.040 33 V CA -0.084 61.988 62.300 -0.380 0.000 0.913 33 V CB 1.424 32.755 31.823 -0.819 0.000 0.992 33 V HN 0.650 nan 8.190 nan 0.000 0.449 34 A N 2.984 125.641 122.820 -0.272 0.000 2.344 34 A HA 0.940 5.260 4.320 -0.000 0.000 0.307 34 A C -1.780 175.594 177.584 -0.350 0.000 1.151 34 A CA -0.655 51.262 52.037 -0.199 0.000 0.842 34 A CB 1.276 20.143 19.000 -0.222 0.000 1.350 34 A HN 0.818 nan 8.150 nan 0.000 0.459 35 W N -0.983 120.206 121.300 -0.184 0.000 2.883 35 W HA 0.635 5.294 4.660 -0.000 0.000 0.335 35 W C -1.600 174.819 176.519 -0.166 0.000 1.083 35 W CA 0.036 57.373 57.345 -0.014 0.000 1.233 35 W CB 1.774 31.274 29.460 0.068 0.000 1.412 35 W HN 0.596 nan 8.180 nan 0.000 0.490 36 Y N 1.469 122.057 120.300 0.481 0.000 2.425 36 Y HA 0.331 4.881 4.550 -0.000 0.000 0.344 36 Y C -0.036 176.034 175.900 0.284 0.000 0.969 36 Y CA -1.247 57.042 58.100 0.315 0.000 1.052 36 Y CB 2.164 40.794 38.460 0.282 0.000 1.215 36 Y HN 0.250 nan 8.280 nan 0.000 0.451 37 Q N 3.592 123.529 119.800 0.228 0.000 2.314 37 Q HA 0.288 4.628 4.340 -0.000 0.000 0.259 37 Q C -1.273 174.674 176.000 -0.089 0.000 0.951 37 Q CA -0.610 55.136 55.803 -0.095 0.000 0.909 37 Q CB 1.320 29.972 28.738 -0.143 0.000 1.236 37 Q HN 0.755 nan 8.270 nan 0.000 0.444 38 Q N 3.731 123.430 119.800 -0.168 0.000 2.333 38 Q HA 0.383 4.723 4.340 -0.000 0.000 0.267 38 Q C -1.357 174.516 176.000 -0.212 0.000 1.012 38 Q CA -0.559 55.181 55.803 -0.105 0.000 0.824 38 Q CB 1.499 30.244 28.738 0.012 0.000 1.290 38 Q HN 0.498 nan 8.270 nan 0.000 0.449 39 K N 3.664 123.974 120.400 -0.151 0.000 2.208 39 K HA 0.499 4.819 4.320 -0.000 0.000 0.247 39 K C -2.543 174.013 176.600 -0.073 0.000 0.953 39 K CA -2.109 54.083 56.287 -0.159 0.000 0.837 39 K CB 1.468 33.920 32.500 -0.081 0.000 1.131 39 K HN 0.439 nan 8.250 nan 0.000 0.431 40 P HA -0.150 nan 4.420 nan 0.000 0.261 40 P C 0.758 178.074 177.300 0.026 0.000 1.165 40 P CA 1.276 64.394 63.100 0.030 0.000 0.759 40 P CB 0.304 32.082 31.700 0.131 0.000 0.772 41 G N 2.505 111.311 108.800 0.011 0.000 2.640 41 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.226 41 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.226 41 G C 0.281 175.176 174.900 -0.010 0.000 1.222 41 G CA 0.307 45.410 45.100 0.005 0.000 0.729 41 G HN 0.561 nan 8.290 nan 0.000 0.516 42 K N 1.516 121.910 120.400 -0.011 0.000 2.138 42 K HA 0.711 5.031 4.320 -0.000 0.000 0.251 42 K C 0.733 177.312 176.600 -0.036 0.000 1.015 42 K CA 0.480 56.756 56.287 -0.018 0.000 0.917 42 K CB 0.859 33.352 32.500 -0.012 0.000 1.021 42 K HN 0.811 nan 8.250 nan 0.000 0.485 43 A N 2.367 125.166 122.820 -0.036 0.000 2.302 43 A HA 0.441 4.761 4.320 -0.000 0.000 0.285 43 A C -2.256 175.302 177.584 -0.043 0.000 1.105 43 A CA -1.572 50.433 52.037 -0.054 0.000 0.816 43 A CB -0.174 18.797 19.000 -0.048 0.000 1.067 43 A HN 0.475 nan 8.150 nan 0.000 0.489 44 P HA 0.103 nan 4.420 nan 0.000 0.266 44 P C -0.667 176.680 177.300 0.078 0.000 1.180 44 P CA 0.513 63.606 63.100 -0.011 0.000 0.765 44 P CB 0.282 31.894 31.700 -0.146 0.000 0.806 45 K N 1.493 121.983 120.400 0.151 0.000 2.397 45 K HA 0.479 4.799 4.320 -0.000 0.000 0.253 45 K C -1.036 175.667 176.600 0.172 0.000 0.932 45 K CA -0.853 55.511 56.287 0.128 0.000 0.795 45 K CB 1.095 33.629 32.500 0.055 0.000 1.159 45 K HN 0.240 nan 8.250 nan 0.000 0.424 46 L N 5.014 126.257 121.223 0.033 0.000 2.331 46 L HA 0.328 4.668 4.340 -0.000 0.000 0.278 46 L C -0.539 176.265 176.870 -0.110 0.000 1.106 46 L CA 0.450 55.139 54.840 -0.253 0.000 0.824 46 L CB 0.473 42.233 42.059 -0.498 0.000 1.142 46 L HN 0.832 nan 8.230 nan 0.000 0.443 47 L N 4.525 125.704 121.223 -0.074 0.000 2.541 47 L HA 0.401 4.741 4.340 -0.000 0.000 0.187 47 L C 0.004 176.956 176.870 0.138 0.000 1.098 47 L CA 0.055 54.903 54.840 0.012 0.000 0.846 47 L CB -0.000 41.981 42.059 -0.129 0.000 1.151 47 L HN 0.445 nan 8.230 nan 0.000 0.492 48 I N -0.352 120.310 120.570 0.153 0.000 2.509 48 I HA 0.306 4.476 4.170 -0.000 0.000 0.293 48 I C -0.982 175.254 176.117 0.198 0.000 1.020 48 I CA -0.625 60.792 61.300 0.194 0.000 1.088 48 I CB 1.843 40.000 38.000 0.261 0.000 1.267 48 I HN 0.018 nan 8.210 nan 0.000 0.430 49 Y N 4.797 125.188 120.300 0.150 0.000 2.602 49 Y HA 0.821 5.371 4.550 -0.000 0.000 0.342 49 Y C 0.689 176.642 175.900 0.090 0.000 1.029 49 Y CA -0.878 57.258 58.100 0.060 0.000 1.080 49 Y CB 1.317 39.794 38.460 0.029 0.000 1.284 49 Y HN 0.784 nan 8.280 nan 0.000 0.485 50 A N 1.029 123.995 122.820 0.244 0.000 4.219 50 A HA -0.089 4.231 4.320 -0.000 0.000 0.252 50 A C 1.511 179.144 177.584 0.083 0.000 0.737 50 A CA 3.690 55.769 52.037 0.071 0.000 1.245 50 A CB -2.296 16.596 19.000 -0.181 0.000 1.105 50 A HN 2.798 nan 8.150 nan 0.000 0.713 51 A N -4.360 118.555 122.820 0.158 0.000 3.421 51 A HA 0.276 4.595 4.320 -0.000 0.000 0.196 51 A C 1.736 179.505 177.584 0.308 0.000 1.140 51 A CA 1.488 53.699 52.037 0.290 0.000 1.631 51 A CB -1.751 17.440 19.000 0.318 0.000 0.757 51 A HN 2.367 nan 8.150 nan 0.000 0.468 52 S N -0.956 114.902 115.700 0.264 0.000 2.780 52 S HA 0.541 5.011 4.470 -0.000 0.000 0.248 52 S C -0.235 174.450 174.600 0.143 0.000 1.036 52 S CA -0.100 58.227 58.200 0.211 0.000 1.061 52 S CB -0.052 63.257 63.200 0.181 0.000 1.037 52 S HN 0.589 nan 8.310 nan 0.000 0.584 53 Y N 1.814 121.962 120.300 -0.254 0.000 2.313 53 Y HA 0.600 5.149 4.550 -0.000 0.000 0.332 53 Y C 0.017 175.675 175.900 -0.403 0.000 1.071 53 Y CA -1.930 55.886 58.100 -0.474 0.000 1.169 53 Y CB 0.870 38.712 38.460 -1.031 0.000 1.192 53 Y HN 0.181 nan 8.280 nan 0.000 0.487 54 L N 5.943 127.093 121.223 -0.121 0.000 2.385 54 L HA 0.148 4.488 4.340 -0.000 0.000 0.281 54 L C -0.628 176.343 176.870 0.168 0.000 1.106 54 L CA -0.499 54.359 54.840 0.030 0.000 0.856 54 L CB -0.740 41.332 42.059 0.022 0.000 1.186 54 L HN 0.515 nan 8.230 nan 0.000 0.453 55 Y N 3.979 124.392 120.300 0.189 0.000 2.597 55 Y HA 0.062 4.612 4.550 -0.000 0.000 0.336 55 Y C 0.923 176.932 175.900 0.182 0.000 1.216 55 Y CA 0.264 58.560 58.100 0.327 0.000 1.463 55 Y CB 0.647 39.262 38.460 0.259 0.000 1.303 55 Y HN 0.755 nan 8.280 nan 0.000 0.576 56 S N 3.881 119.181 115.700 -0.666 0.000 2.544 56 S HA 0.308 4.778 4.470 -0.000 0.000 0.290 56 S C 1.099 175.463 174.600 -0.392 0.000 1.276 56 S CA 0.961 58.870 58.200 -0.484 0.000 1.075 56 S CB -0.785 62.118 63.200 -0.494 0.000 0.849 56 S HN 1.575 nan 8.310 nan 0.000 0.494 57 G N 3.004 111.713 108.800 -0.151 0.000 2.225 57 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.254 57 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.254 57 G C 0.136 175.040 174.900 0.008 0.000 0.988 57 G CA 0.087 45.149 45.100 -0.063 0.000 0.625 57 G HN 1.032 nan 8.290 nan 0.000 0.527 58 V N 2.331 122.265 119.914 0.035 0.000 2.686 58 V HA 0.425 4.545 4.120 -0.000 0.000 0.295 58 V C -1.249 174.914 176.094 0.115 0.000 1.055 58 V CA -1.288 61.062 62.300 0.083 0.000 1.050 58 V CB 1.019 32.901 31.823 0.099 0.000 0.984 58 V HN 0.154 nan 8.190 nan 0.000 0.482 59 P HA 0.037 nan 4.420 nan 0.000 0.261 59 P C 0.799 178.235 177.300 0.226 0.000 1.173 59 P CA 0.350 63.577 63.100 0.212 0.000 0.760 59 P CB 0.390 32.276 31.700 0.312 0.000 0.783 60 S N 3.340 119.107 115.700 0.112 0.000 2.440 60 S HA -0.206 4.263 4.470 -0.000 0.000 0.238 60 S C 1.444 176.061 174.600 0.029 0.000 1.010 60 S CA 1.038 59.275 58.200 0.062 0.000 0.972 60 S CB -0.583 62.628 63.200 0.018 0.000 0.774 60 S HN 0.592 nan 8.310 nan 0.000 0.501 61 R N 0.452 120.948 120.500 -0.007 0.000 2.285 61 R HA 0.086 4.426 4.340 -0.000 0.000 0.213 61 R C -0.323 175.780 176.300 -0.327 0.000 1.068 61 R CA 0.492 56.490 56.100 -0.171 0.000 1.004 61 R CB -0.596 29.563 30.300 -0.235 0.000 0.873 61 R HN 0.295 nan 8.270 nan 0.000 0.467 62 F N 1.047 120.968 119.950 -0.048 0.000 2.404 62 F HA 0.299 4.826 4.527 -0.000 0.000 0.345 62 F C 0.372 176.119 175.800 -0.089 0.000 1.110 62 F CA -0.382 57.571 58.000 -0.077 0.000 1.130 62 F CB 1.858 40.842 39.000 -0.025 0.000 1.129 62 F HN -0.125 nan 8.300 nan 0.000 0.500 63 S N 2.481 118.182 115.700 0.003 0.000 2.750 63 S HA 0.657 5.127 4.470 -0.000 0.000 0.276 63 S C -0.496 174.051 174.600 -0.088 0.000 1.165 63 S CA -0.579 57.593 58.200 -0.045 0.000 1.047 63 S CB 0.672 63.822 63.200 -0.082 0.000 1.056 63 S HN 0.907 nan 8.310 nan 0.000 0.481 64 G N 1.962 110.751 108.800 -0.018 0.000 2.343 64 G HA2 0.559 4.519 3.960 -0.000 0.000 0.319 64 G HA3 0.559 4.519 3.960 -0.000 0.000 0.319 64 G C -0.258 174.711 174.900 0.115 0.000 1.126 64 G CA -0.708 44.421 45.100 0.048 0.000 0.889 64 G HN 1.090 nan 8.290 nan 0.000 0.457 65 S N 0.637 116.433 115.700 0.160 0.000 2.630 65 S HA 0.566 5.036 4.470 -0.000 0.000 0.173 65 S C 0.162 174.815 174.600 0.087 0.000 1.048 65 S CA -0.306 57.951 58.200 0.094 0.000 1.172 65 S CB 0.452 63.664 63.200 0.020 0.000 1.638 65 S HN 1.151 nan 8.310 nan 0.000 0.429 66 G N 0.428 109.306 108.800 0.130 0.000 2.818 66 G HA2 0.814 4.773 3.960 -0.000 0.000 0.286 66 G HA3 0.814 4.773 3.960 -0.000 0.000 0.286 66 G C -1.265 173.484 174.900 -0.252 0.000 1.364 66 G CA -0.952 44.058 45.100 -0.150 0.000 0.938 66 G HN 0.864 nan 8.290 nan 0.000 0.490 67 S N -1.332 113.997 115.700 -0.619 0.000 2.582 67 S HA 0.593 5.063 4.470 -0.000 0.000 0.296 67 S C 0.321 174.681 174.600 -0.400 0.000 1.118 67 S CA 0.782 58.769 58.200 -0.354 0.000 0.947 67 S CB 0.517 63.651 63.200 -0.110 0.000 1.131 67 S HN 2.700 nan 8.310 nan 0.000 0.453 68 G N 3.624 112.312 108.800 -0.187 0.000 2.601 68 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.233 68 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.233 68 G C 0.797 175.777 174.900 0.133 0.000 1.896 68 G CA 0.922 46.011 45.100 -0.018 0.000 1.514 68 G HN 1.809 nan 8.290 nan 0.000 0.512 69 T N -1.249 113.330 114.554 0.041 0.000 2.955 69 T HA 0.442 4.792 4.350 -0.000 0.000 0.251 69 T C 0.145 175.006 174.700 0.268 0.000 1.002 69 T CA 1.145 63.379 62.100 0.223 0.000 0.970 69 T CB 0.733 69.665 68.868 0.108 0.000 1.091 69 T HN 0.454 nan 8.240 nan 0.000 0.495 70 D N 0.572 120.913 120.400 -0.099 0.000 2.278 70 D HA 0.647 5.287 4.640 -0.000 0.000 0.245 70 D C -1.435 174.663 176.300 -0.336 0.000 1.052 70 D CA -0.361 53.628 54.000 -0.018 0.000 0.834 70 D CB 1.320 42.105 40.800 -0.023 0.000 1.194 70 D HN 0.169 nan 8.370 nan 0.000 0.481 71 F N 0.287 120.326 119.950 0.148 0.000 2.591 71 F HA 0.508 5.035 4.527 -0.000 0.000 0.309 71 F C -0.278 175.726 175.800 0.340 0.000 1.098 71 F CA -0.809 57.335 58.000 0.240 0.000 0.937 71 F CB 2.547 41.705 39.000 0.262 0.000 1.250 71 F HN 0.040 nan 8.300 nan 0.000 0.447 72 T N 3.815 118.629 114.554 0.432 0.000 3.103 72 T HA 0.255 4.605 4.350 -0.000 0.000 0.352 72 T C -0.846 173.795 174.700 -0.099 0.000 1.048 72 T CA -0.393 61.809 62.100 0.170 0.000 1.175 72 T CB 0.718 69.627 68.868 0.068 0.000 1.029 72 T HN 0.489 nan 8.240 nan 0.000 0.498 73 L N 4.624 125.509 121.223 -0.564 0.000 2.477 73 L HA 0.317 4.657 4.340 -0.000 0.000 0.272 73 L C -0.186 176.392 176.870 -0.487 0.000 1.157 73 L CA 0.495 54.787 54.840 -0.915 0.000 0.889 73 L CB 0.336 41.272 42.059 -1.871 0.000 1.158 73 L HN 0.672 nan 8.230 nan 0.000 0.473 74 T N 4.463 118.816 114.554 -0.335 0.000 2.842 74 T HA 0.466 4.816 4.350 -0.000 0.000 0.308 74 T C 0.152 174.662 174.700 -0.316 0.000 1.041 74 T CA -0.549 61.390 62.100 -0.268 0.000 0.964 74 T CB 0.887 69.647 68.868 -0.181 0.000 0.972 74 T HN 0.391 nan 8.240 nan 0.000 0.460 75 I N 2.853 123.187 120.570 -0.393 0.000 2.496 75 I HA 0.142 4.312 4.170 -0.000 0.000 0.285 75 I C 1.455 177.354 176.117 -0.363 0.000 1.080 75 I CA -0.115 60.868 61.300 -0.528 0.000 1.404 75 I CB 1.462 39.128 38.000 -0.556 0.000 1.403 75 I HN 0.774 nan 8.210 nan 0.000 0.539 76 S N 3.558 119.040 115.700 -0.364 0.000 2.433 76 S HA 0.086 4.555 4.470 -0.000 0.000 0.216 76 S C 1.001 175.496 174.600 -0.175 0.000 1.031 76 S CA 0.332 58.395 58.200 -0.227 0.000 0.931 76 S CB 0.295 63.381 63.200 -0.190 0.000 0.875 76 S HN 0.586 nan 8.310 nan 0.000 0.553 77 S N 2.002 117.600 115.700 -0.171 0.000 2.222 77 S HA 0.455 4.925 4.470 -0.000 0.000 0.173 77 S C -0.630 173.904 174.600 -0.109 0.000 1.466 77 S CA -0.544 57.587 58.200 -0.116 0.000 1.184 77 S CB 0.205 63.355 63.200 -0.084 0.000 1.168 77 S HN 0.536 nan 8.310 nan 0.000 0.475 78 L N 3.287 124.437 121.223 -0.121 0.000 2.693 78 L HA -0.080 4.260 4.340 -0.000 0.000 0.292 78 L C 0.238 177.081 176.870 -0.045 0.000 1.243 78 L CA 1.296 56.079 54.840 -0.096 0.000 0.903 78 L CB 0.403 42.420 42.059 -0.070 0.000 1.160 78 L HN 0.399 nan 8.230 nan 0.000 0.496 79 Q N 5.713 125.507 119.800 -0.011 0.000 2.306 79 Q HA 0.394 4.734 4.340 -0.000 0.000 0.269 79 Q C -1.810 174.212 176.000 0.037 0.000 1.053 79 Q CA -1.845 53.965 55.803 0.011 0.000 0.879 79 Q CB 0.883 29.638 28.738 0.029 0.000 1.344 79 Q HN 0.356 nan 8.270 nan 0.000 0.464 80 P HA -0.202 nan 4.420 nan 0.000 0.216 80 P C 0.798 178.137 177.300 0.067 0.000 1.153 80 P CA 1.551 64.659 63.100 0.014 0.000 0.858 80 P CB 0.238 31.932 31.700 -0.010 0.000 0.789 81 E N -0.969 119.283 120.200 0.087 0.000 2.511 81 E HA -0.090 4.260 4.350 -0.000 0.000 0.196 81 E C 0.231 176.945 176.600 0.189 0.000 1.066 81 E CA 0.676 57.152 56.400 0.127 0.000 0.871 81 E CB -0.668 29.094 29.700 0.103 0.000 0.863 81 E HN 0.254 nan 8.360 nan 0.000 0.520 82 D N 0.944 121.472 120.400 0.213 0.000 2.328 82 D HA 0.015 4.655 4.640 -0.000 0.000 0.221 82 D C -0.049 176.444 176.300 0.322 0.000 1.072 82 D CA -0.164 54.018 54.000 0.304 0.000 0.850 82 D CB -0.448 40.518 40.800 0.278 0.000 0.922 82 D HN 0.186 nan 8.370 nan 0.000 0.516 83 F N 2.327 122.348 119.950 0.119 0.000 2.571 83 F HA 0.285 4.812 4.527 -0.000 0.000 0.390 83 F C -0.019 175.808 175.800 0.045 0.000 1.043 83 F CA -0.491 57.561 58.000 0.087 0.000 1.164 83 F CB 0.052 39.067 39.000 0.024 0.000 1.049 83 F HN -0.041 nan 8.300 nan 0.000 0.552 84 A N 3.763 126.218 122.820 -0.608 0.000 2.569 84 A HA 0.510 4.830 4.320 -0.000 0.000 0.292 84 A C -0.668 176.536 177.584 -0.633 0.000 1.032 84 A CA -0.792 50.781 52.037 -0.774 0.000 0.669 84 A CB 0.424 18.989 19.000 -0.725 0.000 1.290 84 A HN 0.607 nan 8.150 nan 0.000 0.422 85 T N 1.273 115.479 114.554 -0.579 0.000 2.889 85 T HA 0.594 4.944 4.350 -0.000 0.000 0.291 85 T C -1.119 173.251 174.700 -0.550 0.000 0.995 85 T CA 0.600 62.441 62.100 -0.431 0.000 1.092 85 T CB 0.126 68.797 68.868 -0.329 0.000 0.954 85 T HN 0.376 nan 8.240 nan 0.000 0.506 86 Y N 1.049 121.197 120.300 -0.253 0.000 2.373 86 Y HA 0.478 5.027 4.550 -0.000 0.000 0.336 86 Y C -0.855 175.001 175.900 -0.073 0.000 0.979 86 Y CA -1.120 56.975 58.100 -0.009 0.000 1.080 86 Y CB 1.481 40.014 38.460 0.121 0.000 1.190 86 Y HN 0.604 nan 8.280 nan 0.000 0.446 87 Y N 1.995 122.590 120.300 0.493 0.000 2.350 87 Y HA 0.490 5.040 4.550 -0.000 0.000 0.338 87 Y C 0.131 176.210 175.900 0.299 0.000 0.961 87 Y CA -1.331 56.994 58.100 0.376 0.000 1.100 87 Y CB 1.367 40.008 38.460 0.301 0.000 1.179 87 Y HN 0.763 nan 8.280 nan 0.000 0.454 88 c N 3.015 121.598 118.600 -0.029 0.000 2.463 88 c HA 0.661 5.231 4.570 -0.000 0.000 0.380 88 c C -0.367 173.572 174.090 -0.251 0.000 1.264 88 c CA -0.428 55.420 56.329 -0.803 0.000 2.161 88 c CB 0.844 42.455 42.510 -1.498 0.000 2.515 88 c HN 0.905 nan 8.230 nan 0.000 0.565 89 Q N 2.702 122.319 119.800 -0.306 0.000 2.274 89 Q HA 0.323 4.662 4.340 -0.000 0.000 0.268 89 Q C -0.540 175.238 176.000 -0.370 0.000 1.015 89 Q CA 0.063 55.677 55.803 -0.315 0.000 0.775 89 Q CB 2.015 30.512 28.738 -0.403 0.000 1.256 89 Q HN 1.010 nan 8.270 nan 0.000 0.442 90 S N 2.668 118.151 115.700 -0.362 0.000 2.506 90 S HA 0.057 4.527 4.470 -0.000 0.000 0.291 90 S C 0.778 175.201 174.600 -0.295 0.000 1.230 90 S CA 0.407 58.410 58.200 -0.327 0.000 1.107 90 S CB 0.387 63.419 63.200 -0.281 0.000 0.942 90 S HN 0.683 nan 8.310 nan 0.000 0.502 91 S N 5.078 120.647 115.700 -0.218 0.000 2.343 91 S HA -0.088 4.382 4.470 -0.000 0.000 0.212 91 S C 1.914 176.359 174.600 -0.259 0.000 1.033 91 S CA 1.043 59.176 58.200 -0.112 0.000 1.004 91 S CB -1.041 62.146 63.200 -0.022 0.000 0.977 91 S HN 0.767 nan 8.310 nan 0.000 0.427 92 S N 1.607 117.177 115.700 -0.216 0.000 2.537 92 S HA 0.095 4.565 4.470 -0.000 0.000 0.240 92 S C 1.362 175.730 174.600 -0.387 0.000 0.981 92 S CA 0.564 58.632 58.200 -0.220 0.000 0.948 92 S CB -0.289 62.842 63.200 -0.116 0.000 0.759 92 S HN 0.433 nan 8.310 nan 0.000 0.531 93 S N 0.983 116.364 115.700 -0.530 0.000 3.769 93 S HA 0.357 4.827 4.470 -0.000 0.000 0.183 93 S C -2.325 171.920 174.600 -0.592 0.000 0.903 93 S CA -0.606 57.346 58.200 -0.414 0.000 1.413 93 S CB -0.738 62.302 63.200 -0.265 0.000 0.753 93 S HN 0.186 nan 8.310 nan 0.000 0.773 94 P HA 0.305 nan 4.420 nan 0.000 0.276 94 P C -1.108 175.880 177.300 -0.520 0.000 1.261 94 P CA -0.140 62.731 63.100 -0.382 0.000 0.800 94 P CB 0.194 31.801 31.700 -0.155 0.000 1.066 95 Y N -1.212 118.997 120.300 -0.153 0.000 2.867 95 Y HA 0.183 4.733 4.550 -0.000 0.000 0.351 95 Y C 0.562 176.227 175.900 -0.391 0.000 1.046 95 Y CA -0.320 57.620 58.100 -0.266 0.000 1.520 95 Y CB -0.985 37.328 38.460 -0.245 0.000 1.337 95 Y HN 0.107 nan 8.280 nan 0.000 0.525 96 T N 1.902 116.334 114.554 -0.202 0.000 2.831 96 T HA 0.025 4.375 4.350 -0.000 0.000 0.291 96 T C 0.072 174.628 174.700 -0.241 0.000 0.981 96 T CA 0.313 62.327 62.100 -0.144 0.000 1.174 96 T CB -0.088 68.721 68.868 -0.098 0.000 0.929 96 T HN 0.089 nan 8.240 nan 0.000 0.532 97 F N 1.195 121.097 119.950 -0.081 0.000 2.362 97 F HA 0.565 5.092 4.527 -0.000 0.000 0.311 97 F C 1.420 177.209 175.800 -0.018 0.000 1.161 97 F CA -0.405 57.544 58.000 -0.085 0.000 1.085 97 F CB 0.497 39.373 39.000 -0.207 0.000 1.311 97 F HN 0.627 nan 8.300 nan 0.000 0.524 98 G N -0.361 108.612 108.800 0.287 0.000 2.535 98 G HA2 0.277 4.236 3.960 -0.000 0.000 0.303 98 G HA3 0.277 4.236 3.960 -0.000 0.000 0.303 98 G C 0.195 175.288 174.900 0.322 0.000 1.237 98 G CA -0.474 44.758 45.100 0.220 0.000 0.986 98 G HN 0.589 nan 8.290 nan 0.000 0.494 99 Q N -0.358 119.576 119.800 0.223 0.000 2.369 99 Q HA 0.226 4.566 4.340 -0.000 0.000 0.206 99 Q C 0.801 176.943 176.000 0.237 0.000 0.963 99 Q CA 1.163 57.092 55.803 0.209 0.000 0.894 99 Q CB -0.313 28.500 28.738 0.124 0.000 0.965 99 Q HN 1.845 nan 8.270 nan 0.000 0.475 100 G N 0.141 109.030 108.800 0.148 0.000 2.712 100 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.686 100 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.686 100 G C -0.936 173.883 174.900 -0.136 0.000 1.181 100 G CA -0.271 44.634 45.100 -0.326 0.000 0.762 100 G HN 0.217 nan 8.290 nan 0.000 0.641 101 T N 1.720 116.201 114.554 -0.122 0.000 2.824 101 T HA 0.631 4.981 4.350 -0.000 0.000 0.282 101 T C 0.019 174.745 174.700 0.044 0.000 0.993 101 T CA -0.574 61.546 62.100 0.034 0.000 0.967 101 T CB 1.863 70.813 68.868 0.136 0.000 0.960 101 T HN 0.597 nan 8.240 nan 0.000 0.441 102 K N 2.494 122.928 120.400 0.057 0.000 2.389 102 K HA 0.592 4.912 4.320 -0.000 0.000 0.261 102 K C -0.967 175.711 176.600 0.130 0.000 1.014 102 K CA -0.453 55.866 56.287 0.054 0.000 0.920 102 K CB 1.042 33.569 32.500 0.046 0.000 1.149 102 K HN 0.327 nan 8.250 nan 0.000 0.444 103 V N 3.525 123.546 119.914 0.179 0.000 2.481 103 V HA 0.335 4.455 4.120 -0.000 0.000 0.286 103 V C -0.339 175.933 176.094 0.297 0.000 1.042 103 V CA -0.503 61.934 62.300 0.229 0.000 0.928 103 V CB 1.439 33.448 31.823 0.310 0.000 0.986 103 V HN 0.804 nan 8.190 nan 0.000 0.462 104 E N 5.019 125.400 120.200 0.302 0.000 2.314 104 E HA 0.543 4.892 4.350 -0.000 0.000 0.272 104 E C -1.499 175.242 176.600 0.236 0.000 0.884 104 E CA -0.749 55.882 56.400 0.385 0.000 0.753 104 E CB 1.699 31.639 29.700 0.400 0.000 1.213 104 E HN 0.345 nan 8.360 nan 0.000 0.432 105 I N 2.761 123.423 120.570 0.153 0.000 2.312 105 I HA 0.271 4.441 4.170 -0.000 0.000 0.291 105 I C 0.352 176.424 176.117 -0.075 0.000 1.031 105 I CA -0.579 60.742 61.300 0.034 0.000 1.293 105 I CB 0.542 38.533 38.000 -0.015 0.000 1.403 105 I HN 0.685 nan 8.210 nan 0.000 0.484 106 K N 7.153 127.530 120.400 -0.039 0.000 2.368 106 K HA 0.314 4.634 4.320 -0.000 0.000 0.282 106 K C 0.083 176.526 176.600 -0.262 0.000 1.035 106 K CA -0.191 56.032 56.287 -0.107 0.000 0.973 106 K CB 0.901 33.429 32.500 0.047 0.000 0.957 106 K HN 0.735 nan 8.250 nan 0.000 0.474 107 R N 0.348 120.540 120.500 -0.513 0.000 3.041 107 R HA 0.412 4.751 4.340 -0.000 0.000 0.254 107 R C -0.929 175.259 176.300 -0.186 0.000 1.244 107 R CA -0.924 54.967 56.100 -0.349 0.000 1.023 107 R CB 0.024 30.079 30.300 -0.408 0.000 1.332 107 R HN 0.449 nan 8.270 nan 0.000 0.463 108 T N -0.664 113.848 114.554 -0.071 0.000 2.899 108 T HA 0.416 4.766 4.350 -0.000 0.000 0.284 108 T C 0.338 175.132 174.700 0.157 0.000 1.004 108 T CA -0.930 61.200 62.100 0.050 0.000 1.043 108 T CB 1.143 70.030 68.868 0.032 0.000 1.013 108 T HN 0.315 nan 8.240 nan 0.000 0.518 109 V N 1.499 121.528 119.914 0.191 0.000 2.529 109 V HA 0.448 4.568 4.120 -0.000 0.000 0.292 109 V C 0.630 176.856 176.094 0.221 0.000 1.028 109 V CA -0.360 62.087 62.300 0.245 0.000 1.074 109 V CB -0.265 31.637 31.823 0.132 0.000 0.958 109 V HN 1.164 nan 8.190 nan 0.000 0.481 110 A N 4.847 127.856 122.820 0.316 0.000 2.330 110 A HA 0.845 5.164 4.320 -0.000 0.000 0.313 110 A C 0.184 177.981 177.584 0.355 0.000 1.124 110 A CA -0.280 51.921 52.037 0.273 0.000 0.774 110 A CB 1.148 20.296 19.000 0.246 0.000 1.198 110 A HN 1.246 nan 8.150 nan 0.000 0.465 111 A N 3.970 126.942 122.820 0.254 0.000 2.386 111 A HA 0.678 4.998 4.320 -0.000 0.000 0.248 111 A C -2.323 175.355 177.584 0.156 0.000 1.082 111 A CA -1.169 51.008 52.037 0.233 0.000 0.789 111 A CB -0.267 18.811 19.000 0.131 0.000 1.025 111 A HN 0.604 nan 8.150 nan 0.000 0.490 112 P HA 0.257 nan 4.420 nan 0.000 0.290 112 P C -0.541 176.747 177.300 -0.020 0.000 1.276 112 P CA -0.284 62.799 63.100 -0.028 0.000 0.808 112 P CB 1.225 32.652 31.700 -0.455 0.000 0.966 113 S N 1.219 116.955 115.700 0.060 0.000 2.549 113 S HA 0.260 4.730 4.470 -0.000 0.000 0.279 113 S C 0.285 174.843 174.600 -0.069 0.000 1.321 113 S CA -0.392 57.796 58.200 -0.020 0.000 1.054 113 S CB 0.202 63.489 63.200 0.145 0.000 0.899 113 S HN 0.214 nan 8.310 nan 0.000 0.497 114 V N 4.466 124.204 119.914 -0.293 0.000 2.513 114 V HA 0.593 4.713 4.120 -0.000 0.000 0.299 114 V C -0.855 174.959 176.094 -0.468 0.000 1.035 114 V CA -0.553 61.612 62.300 -0.224 0.000 0.889 114 V CB 0.929 32.635 31.823 -0.196 0.000 0.988 114 V HN 0.753 nan 8.190 nan 0.000 0.440 115 F N 4.057 123.979 119.950 -0.046 0.000 2.569 115 F HA 0.654 5.181 4.527 -0.000 0.000 0.312 115 F C -0.248 175.441 175.800 -0.186 0.000 1.109 115 F CA -0.492 57.417 58.000 -0.152 0.000 0.919 115 F CB 1.959 40.866 39.000 -0.155 0.000 1.211 115 F HN 0.312 nan 8.300 nan 0.000 0.446 116 I N 2.547 123.042 120.570 -0.124 0.000 2.530 116 I HA 0.568 4.738 4.170 -0.000 0.000 0.297 116 I C -1.648 174.286 176.117 -0.305 0.000 1.011 116 I CA -0.687 60.598 61.300 -0.025 0.000 1.107 116 I CB 1.390 39.498 38.000 0.180 0.000 1.285 116 I HN 0.441 nan 8.210 nan 0.000 0.436 117 F N 7.376 127.419 119.950 0.155 0.000 2.500 117 F HA 0.484 5.011 4.527 -0.000 0.000 0.349 117 F C -2.251 173.456 175.800 -0.155 0.000 1.127 117 F CA -2.136 55.863 58.000 -0.001 0.000 0.998 117 F CB 1.062 40.079 39.000 0.029 0.000 1.237 117 F HN 0.237 nan 8.300 nan 0.000 0.439 118 P HA 0.138 nan 4.420 nan 0.000 0.270 118 P C -2.485 174.658 177.300 -0.262 0.000 1.223 118 P CA -1.021 61.658 63.100 -0.702 0.000 0.785 118 P CB -0.052 31.049 31.700 -0.999 0.000 0.923 119 P HA 0.069 nan 4.420 nan 0.000 0.274 119 P C -0.279 176.918 177.300 -0.172 0.000 1.231 119 P CA -0.147 62.807 63.100 -0.242 0.000 0.790 119 P CB 0.393 31.833 31.700 -0.433 0.000 0.951 120 S N 0.569 116.193 115.700 -0.127 0.000 2.600 120 S HA 0.087 4.556 4.470 -0.000 0.000 0.265 120 S C 0.800 175.359 174.600 -0.068 0.000 1.325 120 S CA -0.163 57.989 58.200 -0.081 0.000 1.002 120 S CB 0.253 63.413 63.200 -0.067 0.000 0.921 120 S HN 0.307 nan 8.310 nan 0.000 0.554 121 D N 1.030 121.408 120.400 -0.036 0.000 2.144 121 D HA -0.038 4.602 4.640 -0.000 0.000 0.200 121 D C 1.828 178.114 176.300 -0.023 0.000 0.978 121 D CA 1.420 55.410 54.000 -0.016 0.000 0.833 121 D CB -0.269 40.530 40.800 -0.002 0.000 0.961 121 D HN 0.800 nan 8.370 nan 0.000 0.470 122 E N 0.129 120.311 120.200 -0.030 0.000 2.150 122 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 122 E C 1.932 178.509 176.600 -0.039 0.000 0.985 122 E CA 0.691 57.073 56.400 -0.030 0.000 0.814 122 E CB -0.035 29.646 29.700 -0.031 0.000 0.752 122 E HN 0.312 nan 8.360 nan 0.000 0.466 123 Q N 0.145 119.911 119.800 -0.057 0.000 2.137 123 Q HA -0.106 4.233 4.340 -0.000 0.000 0.198 123 Q C 1.814 177.770 176.000 -0.072 0.000 0.960 123 Q CA 0.515 56.275 55.803 -0.071 0.000 0.847 123 Q CB 0.176 28.855 28.738 -0.098 0.000 0.915 123 Q HN 0.207 nan 8.270 nan 0.000 0.448 124 L N 1.364 122.544 121.223 -0.073 0.000 2.083 124 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 124 L C 2.093 178.952 176.870 -0.019 0.000 1.083 124 L CA 1.719 56.529 54.840 -0.051 0.000 0.752 124 L CB -0.682 41.369 42.059 -0.013 0.000 0.899 124 L HN 0.146 nan 8.230 nan 0.000 0.433 125 K N -0.908 119.482 120.400 -0.016 0.000 2.063 125 K HA -0.103 4.216 4.320 -0.000 0.000 0.208 125 K C 1.874 178.465 176.600 -0.015 0.000 1.048 125 K CA 1.491 57.772 56.287 -0.009 0.000 0.928 125 K CB -0.184 32.311 32.500 -0.009 0.000 0.713 125 K HN 0.172 nan 8.250 nan 0.000 0.442 126 S N -0.181 115.504 115.700 -0.025 0.000 2.584 126 S HA -0.015 4.455 4.470 -0.000 0.000 0.240 126 S C 1.032 175.617 174.600 -0.025 0.000 0.975 126 S CA 0.870 59.055 58.200 -0.026 0.000 0.949 126 S CB -0.083 63.096 63.200 -0.034 0.000 0.761 126 S HN 0.632 nan 8.310 nan 0.000 0.536 127 G N 0.500 109.287 108.800 -0.021 0.000 2.136 127 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.242 127 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.242 127 G C 0.099 174.987 174.900 -0.021 0.000 0.989 127 G CA 0.236 45.328 45.100 -0.013 0.000 0.682 127 G HN 0.504 nan 8.290 nan 0.000 0.522 128 T N -0.811 113.718 114.554 -0.043 0.000 2.885 128 T HA 0.761 5.111 4.350 -0.000 0.000 0.322 128 T C -0.893 173.734 174.700 -0.121 0.000 1.387 128 T CA 0.433 62.494 62.100 -0.064 0.000 1.041 128 T CB 1.851 70.685 68.868 -0.058 0.000 1.287 128 T HN 1.676 nan 8.240 nan 0.000 0.491 129 A N 1.654 124.373 122.820 -0.169 0.000 2.385 129 A HA 0.727 5.047 4.320 -0.000 0.000 0.290 129 A C -0.573 176.835 177.584 -0.294 0.000 1.094 129 A CA -0.603 51.240 52.037 -0.323 0.000 0.729 129 A CB 1.229 19.898 19.000 -0.552 0.000 1.194 129 A HN 0.584 nan 8.150 nan 0.000 0.442 130 S N 1.589 117.131 115.700 -0.264 0.000 2.594 130 S HA 0.463 4.932 4.470 -0.000 0.000 0.322 130 S C -0.227 174.271 174.600 -0.171 0.000 1.085 130 S CA -0.429 57.654 58.200 -0.196 0.000 1.116 130 S CB 0.967 64.088 63.200 -0.132 0.000 0.979 130 S HN 0.618 nan 8.310 nan 0.000 0.465 131 V N 4.149 123.958 119.914 -0.175 0.000 2.432 131 V HA 0.452 4.571 4.120 -0.000 0.000 0.275 131 V C 0.078 176.249 176.094 0.128 0.000 1.043 131 V CA -0.610 61.681 62.300 -0.016 0.000 0.925 131 V CB 1.123 32.938 31.823 -0.014 0.000 0.985 131 V HN 0.576 nan 8.190 nan 0.000 0.466 132 V N 4.007 124.114 119.914 0.321 0.000 2.581 132 V HA 0.494 4.614 4.120 -0.000 0.000 0.303 132 V C -0.197 176.268 176.094 0.617 0.000 1.041 132 V CA -0.496 62.050 62.300 0.410 0.000 0.907 132 V CB 1.910 33.856 31.823 0.204 0.000 0.994 132 V HN 1.036 nan 8.190 nan 0.000 0.442 133 c N 6.795 125.726 118.600 0.552 0.000 2.396 133 c HA 0.837 5.406 4.570 -0.000 0.000 0.321 133 c C -0.956 173.307 174.090 0.287 0.000 1.233 133 c CA -0.576 55.971 56.329 0.362 0.000 1.440 133 c CB 0.455 43.011 42.510 0.077 0.000 2.110 133 c HN 0.878 nan 8.230 nan 0.000 0.473 134 L N 7.034 128.444 121.223 0.312 0.000 2.376 134 L HA 0.808 5.148 4.340 -0.000 0.000 0.275 134 L C -1.565 175.467 176.870 0.269 0.000 0.987 134 L CA -0.193 54.837 54.840 0.316 0.000 0.828 134 L CB 1.379 43.708 42.059 0.450 0.000 1.249 134 L HN 0.582 nan 8.230 nan 0.000 0.409 135 L N 4.830 126.164 121.223 0.185 0.000 2.282 135 L HA 0.550 4.890 4.340 -0.000 0.000 0.288 135 L C -0.343 176.707 176.870 0.300 0.000 1.033 135 L CA -0.026 54.884 54.840 0.116 0.000 0.807 135 L CB 1.257 43.214 42.059 -0.171 0.000 1.209 135 L HN 0.692 nan 8.230 nan 0.000 0.423 136 N N 3.137 122.029 118.700 0.319 0.000 2.442 136 N HA 0.394 5.134 4.740 -0.000 0.000 0.274 136 N C -1.022 174.670 175.510 0.303 0.000 1.002 136 N CA -0.298 52.942 53.050 0.317 0.000 0.910 136 N CB 0.652 39.333 38.487 0.323 0.000 1.244 136 N HN 0.432 nan 8.380 nan 0.000 0.492 137 N N 2.040 120.885 118.700 0.242 0.000 2.699 137 N HA -0.210 4.530 4.740 -0.000 0.000 0.257 137 N C -1.399 174.237 175.510 0.210 0.000 1.077 137 N CA 0.935 54.067 53.050 0.138 0.000 0.702 137 N CB -1.399 37.149 38.487 0.102 0.000 0.886 137 N HN 0.503 nan 8.380 nan 0.000 0.549 138 F N -1.092 118.917 119.950 0.100 0.000 2.631 138 F HA 0.856 5.383 4.527 -0.000 0.000 0.328 138 F C -0.678 175.298 175.800 0.293 0.000 1.067 138 F CA -1.281 56.796 58.000 0.129 0.000 0.969 138 F CB 1.432 40.407 39.000 -0.043 0.000 1.332 138 F HN 0.036 nan 8.300 nan 0.000 0.490 139 Y N 1.608 122.123 120.300 0.359 0.000 2.558 139 Y HA 0.534 5.084 4.550 -0.000 0.000 0.333 139 Y C -2.915 173.273 175.900 0.480 0.000 1.125 139 Y CA -2.091 56.199 58.100 0.316 0.000 1.039 139 Y CB 2.482 41.031 38.460 0.147 0.000 1.331 139 Y HN 0.549 nan 8.280 nan 0.000 0.456 140 P HA 0.166 nan 4.420 nan 0.000 0.286 140 P C 0.089 177.263 177.300 -0.210 0.000 1.293 140 P CA -0.007 62.474 63.100 -1.032 0.000 0.770 140 P CB 0.999 32.268 31.700 -0.718 0.000 1.206 141 R N -0.420 119.828 120.500 -0.420 0.000 2.120 141 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 141 R C 0.284 176.577 176.300 -0.012 0.000 1.123 141 R CA 1.180 56.959 56.100 -0.535 0.000 0.975 141 R CB -0.277 29.481 30.300 -0.904 0.000 0.866 141 R HN 0.503 nan 8.270 nan 0.000 0.446 142 E N -0.268 119.949 120.200 0.028 0.000 2.384 142 E HA 0.305 4.654 4.350 -0.000 0.000 0.266 142 E C -1.055 175.652 176.600 0.179 0.000 1.012 142 E CA 0.483 56.924 56.400 0.068 0.000 0.901 142 E CB 1.510 31.218 29.700 0.013 0.000 0.967 142 E HN 0.379 nan 8.360 nan 0.000 0.435 143 A N 2.878 125.746 122.820 0.080 0.000 2.582 143 A HA 0.557 4.877 4.320 -0.000 0.000 0.297 143 A C -1.408 176.163 177.584 -0.022 0.000 1.059 143 A CA -0.940 51.106 52.037 0.016 0.000 0.705 143 A CB 1.223 20.108 19.000 -0.192 0.000 1.279 143 A HN 0.305 nan 8.150 nan 0.000 0.404 144 K N 0.936 121.313 120.400 -0.038 0.000 2.293 144 K HA 0.620 4.939 4.320 -0.000 0.000 0.267 144 K C -1.031 175.516 176.600 -0.088 0.000 1.010 144 K CA -0.229 56.031 56.287 -0.045 0.000 0.875 144 K CB 1.435 33.914 32.500 -0.034 0.000 1.106 144 K HN 0.495 nan 8.250 nan 0.000 0.450 145 V N 4.081 123.943 119.914 -0.087 0.000 2.417 145 V HA 0.437 4.557 4.120 -0.000 0.000 0.291 145 V C -0.192 175.824 176.094 -0.130 0.000 1.024 145 V CA -0.843 61.365 62.300 -0.152 0.000 0.861 145 V CB 1.543 33.273 31.823 -0.156 0.000 0.985 145 V HN 0.636 nan 8.190 nan 0.000 0.436 146 Q N 2.212 121.898 119.800 -0.190 0.000 2.399 146 Q HA 0.535 4.875 4.340 -0.000 0.000 0.276 146 Q C -1.659 174.207 176.000 -0.224 0.000 1.098 146 Q CA -0.610 55.131 55.803 -0.103 0.000 0.827 146 Q CB 2.974 31.684 28.738 -0.047 0.000 1.386 146 Q HN 0.718 nan 8.270 nan 0.000 0.443 147 W N 0.966 122.274 121.300 0.014 0.000 2.606 147 W HA 0.492 5.152 4.660 -0.000 0.000 0.332 147 W C -0.384 176.125 176.519 -0.016 0.000 1.052 147 W CA -0.445 56.914 57.345 0.023 0.000 1.223 147 W CB 1.488 30.982 29.460 0.056 0.000 1.383 147 W HN 0.166 nan 8.180 nan 0.000 0.524 148 K N 2.598 123.146 120.400 0.246 0.000 2.640 148 K HA 0.440 4.760 4.320 -0.000 0.000 0.245 148 K C -1.534 175.040 176.600 -0.042 0.000 0.962 148 K CA -0.665 55.654 56.287 0.053 0.000 0.896 148 K CB 1.875 34.364 32.500 -0.017 0.000 1.147 148 K HN 0.189 nan 8.250 nan 0.000 0.445 149 V N 3.655 123.472 119.914 -0.163 0.000 2.313 149 V HA 0.109 4.229 4.120 -0.000 0.000 0.278 149 V C -0.298 175.536 176.094 -0.432 0.000 1.017 149 V CA -0.695 61.340 62.300 -0.442 0.000 0.823 149 V CB 1.125 32.662 31.823 -0.476 0.000 1.010 149 V HN 0.837 nan 8.190 nan 0.000 0.443 150 D N 3.970 124.141 120.400 -0.381 0.000 2.697 150 D HA -0.231 4.409 4.640 -0.000 0.000 0.235 150 D C 0.655 176.851 176.300 -0.172 0.000 1.167 150 D CA 1.184 55.044 54.000 -0.234 0.000 0.656 150 D CB -1.151 39.540 40.800 -0.182 0.000 1.025 150 D HN 1.001 nan 8.370 nan 0.000 0.419 151 N N -1.923 116.685 118.700 -0.152 0.000 2.721 151 N HA -0.228 4.511 4.740 -0.000 0.000 0.249 151 N C -0.365 175.091 175.510 -0.090 0.000 1.072 151 N CA 0.950 53.940 53.050 -0.101 0.000 0.710 151 N CB -0.491 37.949 38.487 -0.078 0.000 0.993 151 N HN 0.551 nan 8.380 nan 0.000 0.547 152 A N 0.378 123.131 122.820 -0.111 0.000 2.304 152 A HA 0.588 4.908 4.320 -0.000 0.000 0.314 152 A C 0.121 177.676 177.584 -0.048 0.000 1.187 152 A CA -0.512 51.472 52.037 -0.088 0.000 0.810 152 A CB 0.894 19.815 19.000 -0.132 0.000 1.183 152 A HN 0.282 nan 8.150 nan 0.000 0.487 153 L N 3.500 124.712 121.223 -0.019 0.000 2.565 153 L HA 0.063 4.403 4.340 -0.000 0.000 0.275 153 L C 0.206 177.096 176.870 0.033 0.000 1.137 153 L CA -0.204 54.646 54.840 0.017 0.000 0.915 153 L CB 0.385 42.451 42.059 0.012 0.000 1.232 153 L HN 0.681 nan 8.230 nan 0.000 0.473 154 Q N 2.310 122.155 119.800 0.075 0.000 2.340 154 Q HA 0.149 4.489 4.340 -0.000 0.000 0.249 154 Q C 0.238 176.287 176.000 0.081 0.000 0.957 154 Q CA -0.035 55.812 55.803 0.073 0.000 0.882 154 Q CB 1.823 30.622 28.738 0.102 0.000 1.235 154 Q HN 0.637 nan 8.270 nan 0.000 0.439 155 S N 0.542 116.275 115.700 0.055 0.000 3.036 155 S HA 0.186 4.656 4.470 -0.000 0.000 0.194 155 S C 1.143 175.773 174.600 0.050 0.000 0.797 155 S CA 0.485 58.715 58.200 0.051 0.000 0.822 155 S CB 0.065 63.285 63.200 0.033 0.000 0.810 155 S HN 0.804 nan 8.310 nan 0.000 0.629 156 G N 2.215 111.036 108.800 0.034 0.000 3.314 156 G HA2 0.126 4.086 3.960 -0.000 0.000 0.238 156 G HA3 0.126 4.086 3.960 -0.000 0.000 0.238 156 G C 0.349 175.260 174.900 0.019 0.000 1.184 156 G CA -0.127 44.990 45.100 0.028 0.000 0.806 156 G HN 0.723 nan 8.290 nan 0.000 0.536 157 N N -0.785 117.922 118.700 0.012 0.000 2.234 157 N HA 0.112 4.852 4.740 -0.000 0.000 0.227 157 N C -0.093 175.381 175.510 -0.059 0.000 1.151 157 N CA -0.356 52.679 53.050 -0.024 0.000 0.865 157 N CB 0.701 39.166 38.487 -0.038 0.000 1.066 157 N HN 0.105 nan 8.380 nan 0.000 0.515 158 S N -0.144 115.556 115.700 0.000 0.000 2.557 158 S HA 0.385 4.855 4.470 -0.000 0.000 0.291 158 S C -1.030 173.620 174.600 0.084 0.000 1.116 158 S CA -0.822 57.398 58.200 0.033 0.000 0.992 158 S CB 2.280 65.579 63.200 0.165 0.000 1.028 158 S HN 0.168 nan 8.310 nan 0.000 0.484 159 Q N 1.078 120.928 119.800 0.083 0.000 2.377 159 Q HA 0.492 4.832 4.340 -0.000 0.000 0.271 159 Q C -0.999 175.067 176.000 0.111 0.000 1.077 159 Q CA -0.682 55.170 55.803 0.081 0.000 0.820 159 Q CB 2.444 31.212 28.738 0.049 0.000 1.347 159 Q HN 0.716 nan 8.270 nan 0.000 0.444 160 E N 0.561 120.821 120.200 0.099 0.000 2.207 160 E HA 0.531 4.880 4.350 -0.000 0.000 0.270 160 E C -1.174 175.475 176.600 0.083 0.000 0.927 160 E CA -0.463 55.999 56.400 0.104 0.000 0.799 160 E CB 2.204 31.961 29.700 0.095 0.000 1.172 160 E HN 0.243 nan 8.360 nan 0.000 0.404 161 S N 1.067 116.820 115.700 0.089 0.000 2.542 161 S HA 0.605 5.075 4.470 -0.000 0.000 0.293 161 S C -1.246 173.412 174.600 0.095 0.000 1.089 161 S CA -0.628 57.620 58.200 0.079 0.000 0.961 161 S CB 1.298 64.538 63.200 0.067 0.000 1.062 161 S HN 0.256 nan 8.310 nan 0.000 0.483 162 V N 2.922 122.890 119.914 0.090 0.000 2.709 162 V HA 0.533 4.652 4.120 -0.000 0.000 0.308 162 V C 0.454 176.614 176.094 0.110 0.000 1.062 162 V CA -1.026 61.339 62.300 0.108 0.000 0.901 162 V CB 1.740 33.611 31.823 0.080 0.000 1.003 162 V HN 1.002 nan 8.190 nan 0.000 0.425 163 T N 0.350 114.975 114.554 0.118 0.000 2.726 163 T HA 0.348 4.698 4.350 -0.000 0.000 0.294 163 T C 0.185 174.959 174.700 0.123 0.000 1.013 163 T CA -0.568 61.587 62.100 0.092 0.000 0.996 163 T CB 0.624 69.519 68.868 0.044 0.000 1.016 163 T HN 0.922 nan 8.240 nan 0.000 0.529 164 E N 0.431 120.678 120.200 0.078 0.000 2.408 164 E HA 0.056 4.405 4.350 -0.000 0.000 0.259 164 E C -0.038 176.389 176.600 -0.289 0.000 1.110 164 E CA -0.736 55.693 56.400 0.048 0.000 0.929 164 E CB 0.523 30.331 29.700 0.181 0.000 0.971 164 E HN 0.724 nan 8.360 nan 0.000 0.438 165 Q N 1.038 120.320 119.800 -0.863 0.000 2.361 165 Q HA -0.039 4.301 4.340 -0.000 0.000 0.276 165 Q C -0.781 174.751 176.000 -0.780 0.000 1.022 165 Q CA 0.038 55.107 55.803 -1.224 0.000 0.898 165 Q CB 0.703 28.429 28.738 -1.687 0.000 1.246 165 Q HN 0.508 nan 8.270 nan 0.000 0.410 166 D N 0.511 120.585 120.400 -0.543 0.000 2.372 166 D HA -0.005 4.635 4.640 -0.000 0.000 0.243 166 D C 0.456 176.624 176.300 -0.220 0.000 1.121 166 D CA 0.466 54.292 54.000 -0.290 0.000 0.898 166 D CB 0.879 41.546 40.800 -0.221 0.000 1.202 166 D HN 0.565 nan 8.370 nan 0.000 0.428 167 S N 2.453 118.097 115.700 -0.093 0.000 2.575 167 S HA -0.015 4.455 4.470 -0.000 0.000 0.215 167 S C 1.111 175.700 174.600 -0.019 0.000 0.966 167 S CA 0.095 58.287 58.200 -0.013 0.000 0.911 167 S CB -0.076 63.154 63.200 0.051 0.000 0.780 167 S HN 0.602 nan 8.310 nan 0.000 0.514 168 K N 0.788 121.158 120.400 -0.050 0.000 2.474 168 K HA 0.121 4.441 4.320 -0.000 0.000 0.202 168 K C 0.337 176.899 176.600 -0.062 0.000 1.248 168 K CA 0.869 57.132 56.287 -0.040 0.000 0.946 168 K CB 0.116 32.601 32.500 -0.025 0.000 1.102 168 K HN 0.385 nan 8.250 nan 0.000 0.541 169 D N 0.125 120.468 120.400 -0.094 0.000 2.527 169 D HA 0.114 4.754 4.640 -0.000 0.000 0.224 169 D C -0.453 175.741 176.300 -0.178 0.000 1.217 169 D CA -0.090 53.845 54.000 -0.109 0.000 0.819 169 D CB 0.622 41.377 40.800 -0.075 0.000 1.061 169 D HN 0.044 nan 8.370 nan 0.000 0.515 170 S N -0.336 115.222 115.700 -0.237 0.000 3.533 170 S HA -0.167 4.303 4.470 -0.000 0.000 0.347 170 S C 0.476 174.822 174.600 -0.424 0.000 1.101 170 S CA 1.155 59.144 58.200 -0.353 0.000 1.009 170 S CB -2.403 60.602 63.200 -0.324 0.000 0.916 170 S HN 0.832 nan 8.310 nan 0.000 0.496 171 T N -1.348 112.976 114.554 -0.384 0.000 2.936 171 T HA 0.782 5.132 4.350 -0.000 0.000 0.282 171 T C -0.277 174.054 174.700 -0.615 0.000 1.003 171 T CA -0.702 61.187 62.100 -0.351 0.000 1.005 171 T CB 1.145 69.920 68.868 -0.155 0.000 1.097 171 T HN 0.165 nan 8.240 nan 0.000 0.532 172 Y N -0.636 119.382 120.300 -0.469 0.000 2.621 172 Y HA 0.681 5.231 4.550 -0.000 0.000 0.334 172 Y C 0.407 176.015 175.900 -0.486 0.000 1.074 172 Y CA -0.953 56.823 58.100 -0.541 0.000 1.149 172 Y CB 2.373 40.392 38.460 -0.734 0.000 1.302 172 Y HN 0.782 nan 8.280 nan 0.000 0.501 173 S N 1.384 117.094 115.700 0.016 0.000 2.546 173 S HA 0.656 5.125 4.470 -0.000 0.000 0.274 173 S C -1.802 172.976 174.600 0.297 0.000 1.121 173 S CA -0.742 57.603 58.200 0.242 0.000 0.887 173 S CB 1.933 65.226 63.200 0.155 0.000 1.094 173 S HN 0.563 nan 8.310 nan 0.000 0.474 174 L N 2.804 124.253 121.223 0.376 0.000 2.409 174 L HA 0.671 5.011 4.340 -0.000 0.000 0.272 174 L C -0.429 176.550 176.870 0.180 0.000 0.980 174 L CA -0.227 54.766 54.840 0.255 0.000 0.826 174 L CB 1.752 43.974 42.059 0.271 0.000 1.268 174 L HN 0.812 nan 8.230 nan 0.000 0.407 175 S N 2.476 118.266 115.700 0.151 0.000 2.508 175 S HA 0.660 5.129 4.470 -0.000 0.000 0.284 175 S C -0.404 174.298 174.600 0.170 0.000 1.192 175 S CA -0.568 57.725 58.200 0.154 0.000 1.070 175 S CB 1.765 65.033 63.200 0.115 0.000 1.004 175 S HN 0.579 nan 8.310 nan 0.000 0.493 176 S N 1.619 117.461 115.700 0.236 0.000 2.552 176 S HA 0.608 5.078 4.470 -0.000 0.000 0.314 176 S C -0.953 173.914 174.600 0.445 0.000 1.099 176 S CA -0.527 57.872 58.200 0.332 0.000 1.070 176 S CB 1.062 64.482 63.200 0.366 0.000 0.998 176 S HN 0.814 nan 8.310 nan 0.000 0.474 177 T N 5.164 119.879 114.554 0.269 0.000 2.842 177 T HA 0.349 4.698 4.350 -0.000 0.000 0.308 177 T C -0.537 174.109 174.700 -0.090 0.000 1.041 177 T CA -0.358 61.809 62.100 0.112 0.000 0.964 177 T CB 0.563 69.461 68.868 0.050 0.000 0.972 177 T HN 0.488 nan 8.240 nan 0.000 0.460 178 L N 3.789 124.756 121.223 -0.427 0.000 2.331 178 L HA 0.600 4.940 4.340 -0.000 0.000 0.278 178 L C 0.211 176.860 176.870 -0.369 0.000 1.106 178 L CA 0.586 55.002 54.840 -0.707 0.000 0.824 178 L CB 1.161 42.317 42.059 -1.505 0.000 1.142 178 L HN 0.544 nan 8.230 nan 0.000 0.443 179 T N 6.503 120.911 114.554 -0.244 0.000 2.985 179 T HA 0.560 4.910 4.350 -0.000 0.000 0.315 179 T C -0.902 173.741 174.700 -0.096 0.000 1.001 179 T CA -0.410 61.601 62.100 -0.149 0.000 1.016 179 T CB -0.032 68.774 68.868 -0.103 0.000 0.993 179 T HN 0.495 nan 8.240 nan 0.000 0.454 180 L N 3.435 124.612 121.223 -0.078 0.000 2.354 180 L HA 0.630 4.970 4.340 -0.000 0.000 0.269 180 L C 0.807 177.675 176.870 -0.003 0.000 1.005 180 L CA -1.210 53.629 54.840 -0.002 0.000 0.819 180 L CB 2.194 44.305 42.059 0.087 0.000 1.311 180 L HN 0.688 nan 8.230 nan 0.000 0.423 181 S N 1.108 116.823 115.700 0.025 0.000 2.573 181 S HA 0.021 4.491 4.470 -0.000 0.000 0.277 181 S C 0.979 175.614 174.600 0.058 0.000 1.346 181 S CA -0.234 57.981 58.200 0.025 0.000 1.034 181 S CB 1.004 64.222 63.200 0.030 0.000 0.879 181 S HN 0.791 nan 8.310 nan 0.000 0.528 182 K N 2.009 122.436 120.400 0.045 0.000 2.044 182 K HA -0.202 4.118 4.320 -0.000 0.000 0.210 182 K C 2.297 178.976 176.600 0.132 0.000 1.049 182 K CA 1.624 57.962 56.287 0.085 0.000 0.927 182 K CB -1.036 31.495 32.500 0.053 0.000 0.713 182 K HN 0.841 nan 8.250 nan 0.000 0.443 183 A N 1.671 124.539 122.820 0.080 0.000 1.892 183 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 183 A C 1.780 179.402 177.584 0.064 0.000 1.188 183 A CA 2.294 54.366 52.037 0.058 0.000 0.631 183 A CB -0.766 18.253 19.000 0.031 0.000 0.822 183 A HN 0.428 nan 8.150 nan 0.000 0.447 184 D N -2.177 118.280 120.400 0.094 0.000 2.178 184 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 184 D C 1.628 178.058 176.300 0.217 0.000 0.980 184 D CA 1.411 55.484 54.000 0.122 0.000 0.842 184 D CB -0.339 40.551 40.800 0.150 0.000 0.948 184 D HN 0.638 nan 8.370 nan 0.000 0.472 185 Y N 1.230 121.600 120.300 0.118 0.000 2.242 185 Y HA -0.060 4.490 4.550 -0.000 0.000 0.291 185 Y C 1.659 177.668 175.900 0.183 0.000 1.137 185 Y CA 1.285 59.495 58.100 0.184 0.000 1.181 185 Y CB 0.045 38.537 38.460 0.053 0.000 0.989 185 Y HN -0.114 nan 8.280 nan 0.000 0.527 186 E N -0.271 119.937 120.200 0.012 0.000 2.476 186 E HA 0.007 4.357 4.350 -0.000 0.000 0.191 186 E C 1.418 177.945 176.600 -0.121 0.000 1.064 186 E CA 0.037 56.376 56.400 -0.102 0.000 0.866 186 E CB 0.120 29.819 29.700 -0.000 0.000 0.952 186 E HN 0.397 nan 8.360 nan 0.000 0.492 187 K N -0.710 119.578 120.400 -0.187 0.000 2.393 187 K HA 0.096 4.416 4.320 -0.000 0.000 0.193 187 K C -0.331 175.949 176.600 -0.534 0.000 1.026 187 K CA 0.398 56.446 56.287 -0.398 0.000 1.064 187 K CB 0.376 32.528 32.500 -0.580 0.000 0.833 187 K HN 0.163 nan 8.250 nan 0.000 0.521 188 H N -1.705 117.334 119.070 -0.053 0.000 2.930 188 H HA 0.163 4.719 4.556 -0.000 0.000 0.371 188 H C 0.164 175.416 175.328 -0.126 0.000 1.169 188 H CA -0.760 55.223 56.048 -0.107 0.000 1.157 188 H CB 2.282 31.952 29.762 -0.154 0.000 1.789 188 H HN -0.264 nan 8.280 nan 0.000 0.547 189 K N 0.760 121.140 120.400 -0.033 0.000 2.108 189 K HA 0.174 4.494 4.320 -0.000 0.000 0.204 189 K C -0.151 176.371 176.600 -0.130 0.000 1.036 189 K CA 0.447 56.703 56.287 -0.052 0.000 0.965 189 K CB 0.542 33.016 32.500 -0.044 0.000 0.804 189 K HN 0.327 nan 8.250 nan 0.000 0.454 190 V N 1.676 121.415 119.914 -0.291 0.000 2.607 190 V HA 0.216 4.336 4.120 -0.000 0.000 0.289 190 V C -0.941 174.730 176.094 -0.704 0.000 1.053 190 V CA -0.351 61.741 62.300 -0.347 0.000 0.996 190 V CB 0.816 32.500 31.823 -0.232 0.000 0.995 190 V HN 0.158 nan 8.190 nan 0.000 0.476 191 Y N 2.075 122.138 120.300 -0.394 0.000 2.315 191 Y HA 0.684 5.233 4.550 -0.000 0.000 0.324 191 Y C 0.086 175.926 175.900 -0.100 0.000 1.062 191 Y CA -0.387 57.543 58.100 -0.284 0.000 1.159 191 Y CB 2.004 40.082 38.460 -0.638 0.000 1.145 191 Y HN 0.761 nan 8.280 nan 0.000 0.442 192 A N 2.233 125.146 122.820 0.154 0.000 2.398 192 A HA 0.741 5.061 4.320 -0.000 0.000 0.301 192 A C -0.606 176.930 177.584 -0.081 0.000 1.041 192 A CA -0.771 51.293 52.037 0.045 0.000 0.711 192 A CB 0.322 19.298 19.000 -0.040 0.000 1.240 192 A HN 0.917 nan 8.150 nan 0.000 0.420 193 c N 0.955 119.330 118.600 -0.374 0.000 2.366 193 c HA 0.869 5.439 4.570 -0.000 0.000 0.345 193 c C -0.095 173.765 174.090 -0.383 0.000 1.209 193 c CA -0.585 55.299 56.329 -0.741 0.000 2.050 193 c CB 0.783 42.584 42.510 -1.180 0.000 2.359 193 c HN 0.945 nan 8.230 nan 0.000 0.527 194 E N 2.051 122.044 120.200 -0.345 0.000 2.235 194 E HA 0.516 4.866 4.350 -0.000 0.000 0.252 194 E C -1.283 175.198 176.600 -0.198 0.000 0.886 194 E CA -0.344 55.929 56.400 -0.212 0.000 0.767 194 E CB 1.559 31.169 29.700 -0.151 0.000 1.205 194 E HN 0.732 nan 8.360 nan 0.000 0.421 195 V N 3.578 123.382 119.914 -0.183 0.000 2.546 195 V HA 0.340 4.460 4.120 -0.000 0.000 0.284 195 V C 0.054 176.078 176.094 -0.117 0.000 1.050 195 V CA -0.167 62.028 62.300 -0.175 0.000 0.981 195 V CB 1.628 33.329 31.823 -0.203 0.000 0.990 195 V HN 0.691 nan 8.190 nan 0.000 0.474 196 T N 4.258 118.759 114.554 -0.090 0.000 2.864 196 T HA 0.512 4.862 4.350 -0.000 0.000 0.299 196 T C -1.008 173.706 174.700 0.024 0.000 1.011 196 T CA -0.375 61.702 62.100 -0.039 0.000 0.975 196 T CB 0.642 69.484 68.868 -0.042 0.000 0.962 196 T HN 0.812 nan 8.240 nan 0.000 0.448 197 H N 1.015 120.022 119.070 -0.105 0.000 2.895 197 H HA 0.369 4.925 4.556 -0.000 0.000 0.373 197 H C 0.845 176.142 175.328 -0.051 0.000 1.174 197 H CA -0.719 55.272 56.048 -0.096 0.000 1.144 197 H CB 2.056 31.732 29.762 -0.143 0.000 1.793 197 H HN 0.519 nan 8.280 nan 0.000 0.551 198 Q N 2.270 121.705 119.800 -0.609 0.000 2.124 198 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 198 Q C 1.501 177.315 176.000 -0.310 0.000 0.977 198 Q CA 1.890 57.451 55.803 -0.403 0.000 0.850 198 Q CB -0.308 28.209 28.738 -0.369 0.000 0.901 198 Q HN 0.949 nan 8.270 nan 0.000 0.429 199 G N 0.821 109.366 108.800 -0.425 0.000 2.432 199 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.219 199 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.219 199 G C 0.536 175.461 174.900 0.042 0.000 1.135 199 G CA 0.209 45.306 45.100 -0.005 0.000 0.767 199 G HN 0.238 nan 8.290 nan 0.000 0.550 200 L N 1.707 122.954 121.223 0.040 0.000 2.290 200 L HA 0.190 4.530 4.340 -0.000 0.000 0.284 200 L C 1.846 178.708 176.870 -0.012 0.000 1.078 200 L CA -0.403 54.450 54.840 0.021 0.000 0.815 200 L CB 1.788 43.861 42.059 0.024 0.000 1.162 200 L HN 0.209 nan 8.230 nan 0.000 0.435 201 S N 0.847 116.540 115.700 -0.012 0.000 2.368 201 S HA -0.063 4.407 4.470 -0.000 0.000 0.225 201 S C 0.695 175.281 174.600 -0.023 0.000 1.030 201 S CA 0.610 58.799 58.200 -0.018 0.000 0.999 201 S CB -0.187 63.005 63.200 -0.013 0.000 0.844 201 S HN 0.710 nan 8.310 nan 0.000 0.459 202 S N 0.670 116.355 115.700 -0.024 0.000 2.546 202 S HA 0.660 5.130 4.470 -0.000 0.000 0.274 202 S C -3.482 171.097 174.600 -0.034 0.000 1.121 202 S CA -1.747 56.436 58.200 -0.028 0.000 0.887 202 S CB 0.982 64.166 63.200 -0.028 0.000 1.094 202 S HN 0.006 nan 8.310 nan 0.000 0.474 203 P HA 0.179 nan 4.420 nan 0.000 0.262 203 P C -0.899 176.363 177.300 -0.064 0.000 1.182 203 P CA -0.211 62.858 63.100 -0.052 0.000 0.761 203 P CB 0.268 31.934 31.700 -0.056 0.000 0.795 204 V N 4.409 124.276 119.914 -0.078 0.000 2.432 204 V HA 0.235 4.355 4.120 -0.000 0.000 0.275 204 V C 0.582 176.610 176.094 -0.111 0.000 1.043 204 V CA 0.263 62.508 62.300 -0.091 0.000 0.925 204 V CB 1.378 33.141 31.823 -0.101 0.000 0.985 204 V HN 0.512 nan 8.190 nan 0.000 0.466 205 T N 6.321 120.814 114.554 -0.101 0.000 2.791 205 T HA 0.424 4.774 4.350 -0.000 0.000 0.288 205 T C -0.368 174.274 174.700 -0.096 0.000 0.999 205 T CA -0.690 61.345 62.100 -0.108 0.000 0.952 205 T CB 0.566 69.381 68.868 -0.088 0.000 0.938 205 T HN 0.454 nan 8.240 nan 0.000 0.444 206 K N 2.333 122.671 120.400 -0.104 0.000 2.156 206 K HA 0.798 5.117 4.320 -0.000 0.000 0.254 206 K C -0.275 176.320 176.600 -0.009 0.000 0.950 206 K CA -0.714 55.533 56.287 -0.067 0.000 0.849 206 K CB 1.991 34.435 32.500 -0.092 0.000 1.100 206 K HN 0.755 nan 8.250 nan 0.000 0.434 207 S N 0.652 116.381 115.700 0.049 0.000 2.588 207 S HA 0.753 5.222 4.470 -0.000 0.000 0.269 207 S C -0.930 173.801 174.600 0.220 0.000 1.157 207 S CA -1.017 57.249 58.200 0.110 0.000 0.824 207 S CB 0.929 64.133 63.200 0.007 0.000 1.126 207 S HN 0.502 nan 8.310 nan 0.000 0.464 208 F N -0.270 119.764 119.950 0.141 0.000 2.611 208 F HA 0.819 5.346 4.527 -0.000 0.000 0.324 208 F C -1.020 174.885 175.800 0.175 0.000 1.061 208 F CA -1.177 56.902 58.000 0.132 0.000 0.954 208 F CB 1.158 40.240 39.000 0.137 0.000 1.301 208 F HN 0.617 nan 8.300 nan 0.000 0.482 209 N N 1.168 119.962 118.700 0.156 0.000 2.417 209 N HA 0.298 5.037 4.740 -0.000 0.000 0.274 209 N C -1.130 174.539 175.510 0.266 0.000 0.987 209 N CA -1.026 52.064 53.050 0.067 0.000 0.912 209 N CB 1.641 40.157 38.487 0.048 0.000 1.177 209 N HN 0.608 nan 8.380 nan 0.000 0.490 210 R N 1.927 122.588 120.500 0.268 0.000 2.566 210 R HA 0.044 4.384 4.340 -0.000 0.000 0.273 210 R C 0.495 176.900 176.300 0.174 0.000 0.981 210 R CA 1.293 57.577 56.100 0.307 0.000 1.091 210 R CB -0.150 30.179 30.300 0.049 0.000 0.924 210 R HN 0.918 nan 8.270 nan 0.000 0.411 211 G N 3.577 112.483 108.800 0.178 0.000 2.207 211 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.216 211 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.216 211 G C -0.268 174.700 174.900 0.113 0.000 1.053 211 G CA 0.197 45.366 45.100 0.114 0.000 0.764 211 G HN 1.042 nan 8.290 nan 0.000 0.495 212 E N -2.259 118.025 120.200 0.141 0.000 2.202 212 E HA -0.252 4.098 4.350 -0.000 0.000 0.169 212 E C 0.771 177.431 176.600 0.101 0.000 1.536 212 E CA 0.554 57.022 56.400 0.114 0.000 0.664 212 E CB -2.225 27.519 29.700 0.073 0.000 1.064 212 E HN 1.640 nan 8.360 nan 0.000 0.327 213 C N 0.000 119.375 119.300 0.124 0.000 2.653 213 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 213 C CA 0.000 59.072 59.018 0.090 0.000 1.963 213 C CB 0.000 27.794 27.740 0.091 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568