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 3l5x_1_L DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPAT LSLSPGERAT LScRASKSIS KYLAWYQQKP GQAPRLLIYS DATA SEQUENCE GSTLQSGIPA RFSGSGSGTD FTLTISSLEP EDFAVYYcQQ HNEYPYTFGQ DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.572 176.600 -0.047 0.000 1.382 1 E CA 0.000 56.361 56.400 -0.065 0.000 0.976 1 E CB 0.000 29.658 29.700 -0.070 0.000 0.812 2 I N 3.733 124.268 120.570 -0.058 0.000 2.517 2 I HA 0.068 4.236 4.170 -0.004 0.000 0.285 2 I C 0.160 176.259 176.117 -0.030 0.000 1.106 2 I CA -0.124 61.154 61.300 -0.037 0.000 1.402 2 I CB 0.679 38.652 38.000 -0.044 0.000 1.399 2 I HN 0.188 nan 8.210 nan 0.000 0.535 3 V N 8.265 128.173 119.914 -0.009 0.000 2.407 3 V HA 0.325 4.442 4.120 -0.004 0.000 0.278 3 V C 0.179 176.279 176.094 0.011 0.000 1.037 3 V CA -0.520 61.783 62.300 0.005 0.000 0.900 3 V CB 1.468 33.299 31.823 0.014 0.000 0.983 3 V HN 0.457 nan 8.190 nan 0.000 0.459 4 L N 4.589 125.820 121.223 0.014 0.000 2.305 4 L HA 0.531 4.868 4.340 -0.004 0.000 0.284 4 L C 0.002 176.900 176.870 0.046 0.000 1.013 4 L CA -0.163 54.685 54.840 0.012 0.000 0.819 4 L CB 1.854 43.897 42.059 -0.027 0.000 1.227 4 L HN 0.583 nan 8.230 nan 0.000 0.417 5 T N 2.780 117.369 114.554 0.058 0.000 2.772 5 T HA 0.335 4.683 4.350 -0.004 0.000 0.288 5 T C -0.316 174.443 174.700 0.097 0.000 0.994 5 T CA -0.545 61.601 62.100 0.075 0.000 0.951 5 T CB 1.189 70.098 68.868 0.069 0.000 0.933 5 T HN 0.466 nan 8.240 nan 0.000 0.447 6 Q N 1.731 121.598 119.800 0.111 0.000 2.241 6 Q HA 0.634 4.972 4.340 -0.004 0.000 0.254 6 Q C -0.432 175.647 176.000 0.132 0.000 0.917 6 Q CA -0.508 55.383 55.803 0.146 0.000 0.919 6 Q CB 1.691 30.529 28.738 0.166 0.000 1.237 6 Q HN 0.516 nan 8.270 nan 0.000 0.434 7 S N 2.267 118.052 115.700 0.142 0.000 2.548 7 S HA 0.652 5.119 4.470 -0.004 0.000 0.286 7 S C -2.515 172.148 174.600 0.106 0.000 1.098 7 S CA -1.525 56.740 58.200 0.109 0.000 0.930 7 S CB 1.424 64.678 63.200 0.091 0.000 1.070 7 S HN 0.403 nan 8.310 nan 0.000 0.480 8 P HA 0.346 nan 4.420 nan 0.000 0.279 8 P C 0.306 177.656 177.300 0.083 0.000 1.276 8 P CA -0.349 62.795 63.100 0.074 0.000 0.801 8 P CB 0.717 32.453 31.700 0.061 0.000 1.127 9 A N 0.807 123.672 122.820 0.074 0.000 1.883 9 A HA -0.030 4.288 4.320 -0.004 0.000 0.217 9 A C 0.957 178.589 177.584 0.079 0.000 1.186 9 A CA 1.720 53.802 52.037 0.075 0.000 0.624 9 A CB -1.292 17.746 19.000 0.063 0.000 0.822 9 A HN 0.621 nan 8.150 nan 0.000 0.444 10 T N -0.523 114.078 114.554 0.079 0.000 2.881 10 T HA 0.531 4.878 4.350 -0.004 0.000 0.290 10 T C -1.340 173.419 174.700 0.098 0.000 1.000 10 T CA -0.359 61.798 62.100 0.095 0.000 0.978 10 T CB 1.646 70.567 68.868 0.088 0.000 0.997 10 T HN 0.229 nan 8.240 nan 0.000 0.443 11 L N 3.033 124.327 121.223 0.118 0.000 2.325 11 L HA 0.695 5.033 4.340 -0.004 0.000 0.281 11 L C -0.626 176.341 176.870 0.162 0.000 1.004 11 L CA -0.200 54.705 54.840 0.109 0.000 0.823 11 L CB 1.674 43.774 42.059 0.069 0.000 1.236 11 L HN 0.572 nan 8.230 nan 0.000 0.415 12 S N 6.506 122.302 115.700 0.160 0.000 2.448 12 S HA 0.796 5.263 4.470 -0.004 0.000 0.320 12 S C -0.532 174.179 174.600 0.185 0.000 1.071 12 S CA -0.441 57.885 58.200 0.210 0.000 1.113 12 S CB 0.471 63.802 63.200 0.219 0.000 0.972 12 S HN 0.540 nan 8.310 nan 0.000 0.465 13 L N 1.436 122.808 121.223 0.249 0.000 2.376 13 L HA 0.567 4.904 4.340 -0.004 0.000 0.258 13 L C -0.069 176.947 176.870 0.244 0.000 1.013 13 L CA -0.768 54.198 54.840 0.209 0.000 0.822 13 L CB 2.290 44.447 42.059 0.163 0.000 1.388 13 L HN 0.419 nan 8.230 nan 0.000 0.413 14 S N 0.861 116.648 115.700 0.145 0.000 2.616 14 S HA 0.451 4.919 4.470 -0.004 0.000 0.277 14 S C -2.457 172.266 174.600 0.204 0.000 1.234 14 S CA -1.059 57.195 58.200 0.090 0.000 1.028 14 S CB 1.277 64.488 63.200 0.018 0.000 0.988 14 S HN 0.298 nan 8.310 nan 0.000 0.522 15 P HA 0.189 nan 4.420 nan 0.000 0.266 15 P C 0.924 178.277 177.300 0.088 0.000 1.193 15 P CA 0.940 64.162 63.100 0.204 0.000 0.770 15 P CB 0.237 32.008 31.700 0.117 0.000 0.836 16 G N 0.386 109.219 108.800 0.055 0.000 2.234 16 G HA2 -0.167 3.791 3.960 -0.004 0.000 0.235 16 G HA3 -0.167 3.791 3.960 -0.004 0.000 0.235 16 G C 0.151 175.046 174.900 -0.009 0.000 0.997 16 G CA -0.287 44.820 45.100 0.011 0.000 0.623 16 G HN 0.515 nan 8.290 nan 0.000 0.514 17 E N 0.309 120.509 120.200 0.001 0.000 2.250 17 E HA 0.517 4.864 4.350 -0.004 0.000 0.265 17 E C 0.356 176.916 176.600 -0.066 0.000 1.033 17 E CA -0.815 55.574 56.400 -0.019 0.000 0.888 17 E CB 1.092 30.798 29.700 0.009 0.000 1.151 17 E HN 0.417 nan 8.360 nan 0.000 0.412 18 R N 0.293 120.748 120.500 -0.075 0.000 2.308 18 R HA 0.510 4.847 4.340 -0.004 0.000 0.305 18 R C -0.926 175.298 176.300 -0.127 0.000 1.053 18 R CA -0.237 55.795 56.100 -0.114 0.000 0.957 18 R CB 0.752 30.996 30.300 -0.094 0.000 1.022 18 R HN 0.501 nan 8.270 nan 0.000 0.461 19 A N 2.818 125.524 122.820 -0.190 0.000 2.337 19 A HA 0.552 4.870 4.320 -0.004 0.000 0.329 19 A C -0.949 176.511 177.584 -0.207 0.000 1.146 19 A CA -0.549 51.368 52.037 -0.199 0.000 0.800 19 A CB 1.853 20.682 19.000 -0.285 0.000 1.220 19 A HN 0.688 nan 8.150 nan 0.000 0.472 20 T N 2.459 116.917 114.554 -0.161 0.000 2.890 20 T HA 0.539 4.886 4.350 -0.004 0.000 0.295 20 T C -0.907 173.716 174.700 -0.128 0.000 0.993 20 T CA -0.118 61.893 62.100 -0.149 0.000 0.979 20 T CB 0.541 69.355 68.868 -0.090 0.000 0.967 20 T HN 0.387 nan 8.240 nan 0.000 0.441 21 L N 2.529 123.643 121.223 -0.180 0.000 2.329 21 L HA 0.733 5.070 4.340 -0.004 0.000 0.279 21 L C 0.387 177.293 176.870 0.059 0.000 1.014 21 L CA -0.398 54.389 54.840 -0.089 0.000 0.814 21 L CB 2.016 43.951 42.059 -0.208 0.000 1.257 21 L HN 0.613 nan 8.230 nan 0.000 0.424 22 S N 1.820 117.638 115.700 0.196 0.000 2.537 22 S HA 0.737 5.205 4.470 -0.004 0.000 0.301 22 S C -1.045 173.788 174.600 0.388 0.000 1.092 22 S CA -0.516 57.848 58.200 0.274 0.000 1.048 22 S CB 1.347 64.644 63.200 0.162 0.000 1.053 22 S HN 0.772 nan 8.310 nan 0.000 0.501 23 c N 5.394 124.234 118.600 0.400 0.000 2.551 23 c HA 0.700 5.268 4.570 -0.004 0.000 0.332 23 c C -0.953 173.284 174.090 0.245 0.000 1.139 23 c CA -0.515 55.961 56.329 0.245 0.000 1.328 23 c CB 0.339 42.862 42.510 0.022 0.000 1.903 23 c HN 1.060 nan 8.230 nan 0.000 0.459 24 R N 3.758 124.356 120.500 0.165 0.000 2.599 24 R HA 0.761 5.098 4.340 -0.004 0.000 0.295 24 R C -0.506 175.863 176.300 0.115 0.000 0.963 24 R CA -0.315 55.885 56.100 0.166 0.000 0.883 24 R CB 2.065 32.438 30.300 0.123 0.000 1.171 24 R HN 0.837 nan 8.270 nan 0.000 0.450 25 A N 0.902 123.803 122.820 0.135 0.000 2.312 25 A HA 0.305 4.622 4.320 -0.004 0.000 0.328 25 A C 1.048 178.672 177.584 0.067 0.000 1.158 25 A CA -0.595 51.489 52.037 0.079 0.000 0.821 25 A CB 1.155 20.204 19.000 0.082 0.000 1.170 25 A HN 0.874 nan 8.150 nan 0.000 0.490 26 S N 0.956 116.681 115.700 0.041 0.000 2.419 26 S HA -0.025 4.442 4.470 -0.004 0.000 0.233 26 S C 0.768 175.389 174.600 0.034 0.000 1.016 26 S CA 1.431 59.651 58.200 0.033 0.000 0.974 26 S CB -0.107 63.105 63.200 0.020 0.000 0.786 26 S HN 0.716 nan 8.310 nan 0.000 0.492 27 K N 0.382 120.805 120.400 0.039 0.000 2.495 27 K HA 0.402 4.720 4.320 -0.004 0.000 0.268 27 K C -1.019 175.618 176.600 0.061 0.000 1.008 27 K CA -0.572 55.739 56.287 0.040 0.000 0.882 27 K CB 2.168 34.685 32.500 0.027 0.000 1.443 27 K HN 0.099 nan 8.250 nan 0.000 0.447 28 S N 1.257 116.994 115.700 0.062 0.000 2.552 28 S HA 0.085 4.552 4.470 -0.004 0.000 0.289 28 S C 0.924 175.584 174.600 0.100 0.000 1.304 28 S CA -0.250 58.002 58.200 0.086 0.000 1.063 28 S CB -0.205 63.034 63.200 0.065 0.000 0.848 28 S HN 0.475 nan 8.310 nan 0.000 0.499 29 I N 2.432 123.093 120.570 0.151 0.000 3.947 29 I HA 0.363 4.531 4.170 -0.004 0.000 0.327 29 I C 0.655 176.885 176.117 0.189 0.000 1.519 29 I CA -0.360 61.021 61.300 0.136 0.000 1.122 29 I CB -0.345 37.679 38.000 0.040 0.000 1.146 29 I HN 0.709 nan 8.210 nan 0.000 0.442 30 S N 3.598 119.397 115.700 0.165 0.000 4.059 30 S HA -0.353 4.115 4.470 -0.004 0.000 0.624 30 S C 1.182 175.810 174.600 0.046 0.000 2.019 30 S CA 2.470 60.720 58.200 0.083 0.000 4.197 30 S CB -0.981 62.295 63.200 0.127 0.000 0.215 30 S HN 0.876 nan 8.310 nan 0.000 0.609 31 K N 0.448 120.657 120.400 -0.318 0.000 2.358 31 K HA 0.234 4.552 4.320 -0.004 0.000 0.197 31 K C -0.002 176.371 176.600 -0.377 0.000 1.025 31 K CA 0.203 56.331 56.287 -0.264 0.000 1.104 31 K CB -0.076 32.191 32.500 -0.389 0.000 0.855 31 K HN 0.577 nan 8.250 nan 0.000 0.531 32 Y N 1.939 122.162 120.300 -0.127 0.000 2.724 32 Y HA 0.294 4.841 4.550 -0.005 0.000 0.332 32 Y C -0.571 174.882 175.900 -0.745 0.000 1.276 32 Y CA -1.093 56.645 58.100 -0.604 0.000 1.597 32 Y CB 0.326 38.352 38.460 -0.724 0.000 1.584 32 Y HN 0.051 nan 8.280 nan 0.000 0.478 33 L N 2.083 123.084 121.223 -0.369 0.000 2.385 33 L HA 0.883 5.221 4.340 -0.004 0.000 0.273 33 L C -0.624 176.214 176.870 -0.053 0.000 0.990 33 L CA -0.727 53.871 54.840 -0.403 0.000 0.821 33 L CB 1.463 42.943 42.059 -0.965 0.000 1.279 33 L HN 0.369 nan 8.230 nan 0.000 0.412 34 A N 3.609 126.407 122.820 -0.037 0.000 2.325 34 A HA 0.782 5.099 4.320 -0.004 0.000 0.333 34 A C -1.826 175.592 177.584 -0.276 0.000 1.155 34 A CA -0.406 51.596 52.037 -0.058 0.000 0.814 34 A CB 0.611 19.557 19.000 -0.090 0.000 1.206 34 A HN 0.724 nan 8.150 nan 0.000 0.482 35 W N 0.320 121.521 121.300 -0.164 0.000 2.702 35 W HA 0.641 5.299 4.660 -0.005 0.000 0.331 35 W C -1.175 175.218 176.519 -0.210 0.000 1.049 35 W CA 0.091 57.415 57.345 -0.035 0.000 1.230 35 W CB 1.517 31.016 29.460 0.065 0.000 1.408 35 W HN 0.614 nan 8.180 nan 0.000 0.492 36 Y N 1.165 121.744 120.300 0.465 0.000 2.485 36 Y HA 0.394 4.944 4.550 -0.001 0.000 0.345 36 Y C 0.025 176.074 175.900 0.249 0.000 0.998 36 Y CA -1.340 56.950 58.100 0.316 0.000 1.059 36 Y CB 2.024 40.659 38.460 0.293 0.000 1.234 36 Y HN 0.280 nan 8.280 nan 0.000 0.461 37 Q N 2.637 122.552 119.800 0.192 0.000 2.312 37 Q HA 0.408 4.745 4.340 -0.004 0.000 0.263 37 Q C -1.525 174.442 176.000 -0.056 0.000 0.995 37 Q CA -0.843 54.844 55.803 -0.194 0.000 0.853 37 Q CB 1.934 30.490 28.738 -0.303 0.000 1.300 37 Q HN 0.817 nan 8.270 nan 0.000 0.448 38 Q N 3.335 123.067 119.800 -0.113 0.000 2.285 38 Q HA 0.382 4.719 4.340 -0.004 0.000 0.269 38 Q C -1.602 174.382 176.000 -0.026 0.000 1.030 38 Q CA -0.584 55.221 55.803 0.003 0.000 0.788 38 Q CB 1.663 30.486 28.738 0.142 0.000 1.266 38 Q HN 0.519 nan 8.270 nan 0.000 0.438 39 K N 3.587 123.985 120.400 -0.003 0.000 2.118 39 K HA 0.523 4.840 4.320 -0.004 0.000 0.254 39 K C -2.546 174.069 176.600 0.027 0.000 0.961 39 K CA -2.072 54.223 56.287 0.014 0.000 0.876 39 K CB 1.252 33.762 32.500 0.018 0.000 1.077 39 K HN 0.430 nan 8.250 nan 0.000 0.440 40 P HA -0.080 nan 4.420 nan 0.000 0.262 40 P C 0.505 177.818 177.300 0.022 0.000 1.182 40 P CA 0.974 64.094 63.100 0.033 0.000 0.761 40 P CB 0.278 32.000 31.700 0.036 0.000 0.795 41 G N 1.520 110.331 108.800 0.018 0.000 2.168 41 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.263 41 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.263 41 G C -0.014 174.889 174.900 0.004 0.000 0.977 41 G CA -0.100 45.005 45.100 0.009 0.000 0.659 41 G HN 0.597 nan 8.290 nan 0.000 0.533 42 Q N -0.601 119.202 119.800 0.006 0.000 2.399 42 Q HA 0.728 5.065 4.340 -0.004 0.000 0.276 42 Q C 0.305 176.303 176.000 -0.004 0.000 1.098 42 Q CA -0.413 55.391 55.803 0.003 0.000 0.827 42 Q CB 2.048 30.791 28.738 0.009 0.000 1.386 42 Q HN 0.678 nan 8.270 nan 0.000 0.443 43 A N 1.941 124.755 122.820 -0.010 0.000 2.406 43 A HA 0.432 4.749 4.320 -0.004 0.000 0.243 43 A C -2.212 175.372 177.584 -0.000 0.000 1.082 43 A CA -0.871 51.152 52.037 -0.022 0.000 0.786 43 A CB -0.522 18.464 19.000 -0.023 0.000 1.029 43 A HN 0.377 nan 8.150 nan 0.000 0.495 44 P HA 0.289 nan 4.420 nan 0.000 0.269 44 P C -0.509 176.867 177.300 0.127 0.000 1.215 44 P CA 0.002 63.137 63.100 0.057 0.000 0.780 44 P CB 0.409 32.078 31.700 -0.053 0.000 0.898 45 R N 2.400 123.014 120.500 0.189 0.000 2.439 45 R HA 0.428 4.766 4.340 -0.004 0.000 0.310 45 R C -0.966 175.465 176.300 0.219 0.000 0.955 45 R CA -0.999 55.194 56.100 0.155 0.000 0.853 45 R CB 0.428 30.759 30.300 0.052 0.000 1.171 45 R HN 0.330 nan 8.270 nan 0.000 0.449 46 L N 5.896 127.239 121.223 0.202 0.000 2.462 46 L HA 0.151 4.488 4.340 -0.004 0.000 0.272 46 L C -0.260 176.590 176.870 -0.032 0.000 1.166 46 L CA 0.646 55.496 54.840 0.017 0.000 0.880 46 L CB 0.695 42.766 42.059 0.020 0.000 1.142 46 L HN 0.875 nan 8.230 nan 0.000 0.473 47 L N 5.072 126.254 121.223 -0.069 0.000 2.445 47 L HA 0.354 4.691 4.340 -0.004 0.000 0.207 47 L C -0.134 176.721 176.870 -0.024 0.000 1.053 47 L CA 0.037 54.826 54.840 -0.084 0.000 0.841 47 L CB 0.149 42.127 42.059 -0.135 0.000 1.074 47 L HN 0.459 nan 8.230 nan 0.000 0.479 48 I N -0.727 119.870 120.570 0.046 0.000 2.656 48 I HA 0.305 4.473 4.170 -0.004 0.000 0.292 48 I C -1.023 175.171 176.117 0.128 0.000 1.144 48 I CA -0.610 60.733 61.300 0.072 0.000 1.038 48 I CB 2.162 40.273 38.000 0.185 0.000 1.244 48 I HN -0.033 nan 8.210 nan 0.000 0.420 49 Y N 1.481 121.815 120.300 0.057 0.000 2.605 49 Y HA 0.696 5.244 4.550 -0.005 0.000 0.343 49 Y C 0.564 176.581 175.900 0.196 0.000 1.036 49 Y CA -1.817 56.332 58.100 0.081 0.000 1.065 49 Y CB 1.302 39.737 38.460 -0.042 0.000 1.288 49 Y HN 0.489 nan 8.280 nan 0.000 0.481 50 S N 0.972 117.018 115.700 0.578 0.000 3.549 50 S HA -0.092 4.375 4.470 -0.004 0.000 0.366 50 S C 1.237 175.913 174.600 0.126 0.000 1.012 50 S CA 1.491 59.921 58.200 0.383 0.000 1.141 50 S CB -1.831 61.612 63.200 0.405 0.000 0.910 50 S HN 2.249 nan 8.310 nan 0.000 0.471 51 G N 0.066 108.964 108.800 0.164 0.000 2.640 51 G HA2 -0.380 3.578 3.960 -0.004 0.000 0.226 51 G HA3 -0.380 3.578 3.960 -0.004 0.000 0.226 51 G C 0.717 175.740 174.900 0.206 0.000 1.222 51 G CA 0.939 46.182 45.100 0.239 0.000 0.729 51 G HN 2.017 nan 8.290 nan 0.000 0.516 52 S N -1.192 114.548 115.700 0.067 0.000 2.800 52 S HA 0.394 4.861 4.470 -0.004 0.000 0.266 52 S C 0.216 174.764 174.600 -0.087 0.000 1.029 52 S CA 1.093 59.300 58.200 0.012 0.000 1.302 52 S CB 0.562 63.768 63.200 0.010 0.000 1.212 52 S HN 0.811 nan 8.310 nan 0.000 0.683 53 T N 3.708 118.130 114.554 -0.220 0.000 2.761 53 T HA 0.479 4.827 4.350 -0.004 0.000 0.296 53 T C -0.484 173.990 174.700 -0.377 0.000 0.934 53 T CA -0.208 61.652 62.100 -0.399 0.000 1.091 53 T CB 0.948 69.327 68.868 -0.814 0.000 0.896 53 T HN 0.343 nan 8.240 nan 0.000 0.515 54 L N 4.362 125.469 121.223 -0.192 0.000 2.313 54 L HA 0.344 4.682 4.340 -0.004 0.000 0.282 54 L C 0.333 177.171 176.870 -0.052 0.000 1.092 54 L CA -0.353 54.432 54.840 -0.092 0.000 0.831 54 L CB 0.905 42.946 42.059 -0.030 0.000 1.159 54 L HN 0.552 nan 8.230 nan 0.000 0.442 55 Q N 3.049 122.851 119.800 0.002 0.000 2.364 55 Q HA 0.173 4.510 4.340 -0.004 0.000 0.267 55 Q C -0.145 175.886 176.000 0.052 0.000 0.999 55 Q CA 0.449 56.311 55.803 0.098 0.000 0.886 55 Q CB 0.773 29.571 28.738 0.100 0.000 1.243 55 Q HN 0.798 nan 8.270 nan 0.000 0.415 56 S N 2.426 118.168 115.700 0.070 0.000 2.558 56 S HA 0.348 4.816 4.470 -0.004 0.000 0.288 56 S C 0.969 175.585 174.600 0.027 0.000 1.318 56 S CA 0.661 58.887 58.200 0.044 0.000 1.056 56 S CB 0.173 63.401 63.200 0.046 0.000 0.853 56 S HN 1.050 nan 8.310 nan 0.000 0.505 57 G N 1.714 110.526 108.800 0.021 0.000 2.199 57 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.254 57 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.254 57 G C 0.026 174.929 174.900 0.005 0.000 0.982 57 G CA -0.269 44.840 45.100 0.015 0.000 0.632 57 G HN 0.561 nan 8.290 nan 0.000 0.529 58 I N 2.831 123.397 120.570 -0.007 0.000 2.353 58 I HA 0.365 4.533 4.170 -0.004 0.000 0.293 58 I C -1.429 174.718 176.117 0.050 0.000 0.992 58 I CA -3.002 58.274 61.300 -0.039 0.000 1.268 58 I CB 0.621 38.539 38.000 -0.137 0.000 1.387 58 I HN -0.044 nan 8.210 nan 0.000 0.478 59 P HA 0.163 nan 4.420 nan 0.000 0.274 59 P C 0.262 177.683 177.300 0.203 0.000 1.237 59 P CA -0.396 62.803 63.100 0.165 0.000 0.793 59 P CB 0.959 32.777 31.700 0.196 0.000 0.977 60 A N 2.352 125.237 122.820 0.109 0.000 2.206 60 A HA -0.116 4.201 4.320 -0.004 0.000 0.211 60 A C 1.982 179.590 177.584 0.040 0.000 1.158 60 A CA 0.522 52.603 52.037 0.072 0.000 0.761 60 A CB -0.870 18.150 19.000 0.033 0.000 0.801 60 A HN 0.655 nan 8.150 nan 0.000 0.473 61 R N -1.594 118.913 120.500 0.013 0.000 2.237 61 R HA 0.019 4.357 4.340 -0.004 0.000 0.219 61 R C -0.414 175.743 176.300 -0.239 0.000 1.080 61 R CA 0.432 56.449 56.100 -0.139 0.000 0.995 61 R CB -0.506 29.660 30.300 -0.224 0.000 0.875 61 R HN 0.345 nan 8.270 nan 0.000 0.462 62 F N 1.028 120.931 119.950 -0.079 0.000 2.396 62 F HA 0.346 4.871 4.527 -0.004 0.000 0.343 62 F C 0.455 176.186 175.800 -0.114 0.000 1.104 62 F CA -0.188 57.744 58.000 -0.112 0.000 1.161 62 F CB 1.764 40.715 39.000 -0.082 0.000 1.146 62 F HN -0.081 nan 8.300 nan 0.000 0.522 63 S N 1.417 117.127 115.700 0.016 0.000 2.536 63 S HA 0.743 5.211 4.470 -0.004 0.000 0.271 63 S C -0.582 173.963 174.600 -0.092 0.000 1.134 63 S CA -0.614 57.568 58.200 -0.031 0.000 0.897 63 S CB 1.319 64.488 63.200 -0.052 0.000 1.094 63 S HN 0.926 nan 8.310 nan 0.000 0.473 64 G N 1.849 110.617 108.800 -0.053 0.000 2.388 64 G HA2 0.677 4.635 3.960 -0.004 0.000 0.330 64 G HA3 0.677 4.635 3.960 -0.004 0.000 0.330 64 G C -0.586 174.341 174.900 0.046 0.000 1.142 64 G CA -0.404 44.684 45.100 -0.020 0.000 0.908 64 G HN 1.158 nan 8.290 nan 0.000 0.473 65 S N -0.481 115.274 115.700 0.093 0.000 2.638 65 S HA 0.966 5.433 4.470 -0.004 0.000 0.274 65 S C -0.087 174.576 174.600 0.105 0.000 1.157 65 S CA -0.242 58.001 58.200 0.071 0.000 0.826 65 S CB 1.774 64.973 63.200 -0.002 0.000 1.139 65 S HN 2.472 nan 8.310 nan 0.000 0.474 66 G N -0.073 108.695 108.800 -0.054 0.000 2.381 66 G HA2 0.466 4.423 3.960 -0.004 0.000 0.672 66 G HA3 0.466 4.423 3.960 -0.004 0.000 0.672 66 G C -0.675 173.883 174.900 -0.569 0.000 1.324 66 G CA -0.023 44.858 45.100 -0.364 0.000 0.975 66 G HN 2.285 nan 8.290 nan 0.000 0.593 67 S N -1.269 113.864 115.700 -0.945 0.000 2.615 67 S HA 0.969 5.436 4.470 -0.004 0.000 0.268 67 S C 1.048 175.288 174.600 -0.600 0.000 1.146 67 S CA 0.708 58.531 58.200 -0.627 0.000 0.818 67 S CB 1.260 64.314 63.200 -0.243 0.000 1.111 67 S HN 3.101 nan 8.310 nan 0.000 0.465 68 G N 1.481 110.187 108.800 -0.157 0.000 2.720 68 G HA2 -0.329 3.628 3.960 -0.004 0.000 0.293 68 G HA3 -0.329 3.628 3.960 -0.004 0.000 0.293 68 G C 0.859 175.821 174.900 0.102 0.000 1.256 68 G CA 1.541 46.622 45.100 -0.031 0.000 0.974 68 G HN 2.289 nan 8.290 nan 0.000 0.551 69 T N -2.279 112.283 114.554 0.014 0.000 3.004 69 T HA 0.501 4.848 4.350 -0.004 0.000 0.266 69 T C 0.015 174.803 174.700 0.148 0.000 0.986 69 T CA 1.108 63.293 62.100 0.143 0.000 0.902 69 T CB 0.817 69.731 68.868 0.077 0.000 1.118 69 T HN 0.434 nan 8.240 nan 0.000 0.522 70 D N 0.548 120.885 120.400 -0.106 0.000 2.492 70 D HA 0.663 5.300 4.640 -0.004 0.000 0.248 70 D C -1.389 174.725 176.300 -0.309 0.000 1.101 70 D CA -0.273 53.687 54.000 -0.067 0.000 0.840 70 D CB 1.266 42.023 40.800 -0.071 0.000 1.209 70 D HN 0.219 nan 8.370 nan 0.000 0.524 71 F N 0.380 120.399 119.950 0.114 0.000 2.613 71 F HA 0.647 5.173 4.527 -0.003 0.000 0.314 71 F C 0.263 176.223 175.800 0.267 0.000 1.075 71 F CA -0.684 57.431 58.000 0.191 0.000 0.945 71 F CB 2.601 41.743 39.000 0.236 0.000 1.310 71 F HN -0.024 nan 8.300 nan 0.000 0.467 72 T N 2.482 117.288 114.554 0.419 0.000 2.933 72 T HA 0.530 4.878 4.350 -0.004 0.000 0.305 72 T C -1.861 172.788 174.700 -0.086 0.000 1.092 72 T CA -0.487 61.722 62.100 0.183 0.000 1.008 72 T CB 1.883 70.774 68.868 0.039 0.000 1.102 72 T HN 0.434 nan 8.240 nan 0.000 0.469 73 L N 4.116 124.993 121.223 -0.577 0.000 2.296 73 L HA 0.764 5.102 4.340 -0.004 0.000 0.286 73 L C 0.103 176.673 176.870 -0.499 0.000 1.023 73 L CA 0.031 54.348 54.840 -0.871 0.000 0.812 73 L CB 1.274 42.274 42.059 -1.764 0.000 1.223 73 L HN 0.821 nan 8.230 nan 0.000 0.421 74 T N 2.737 117.082 114.554 -0.348 0.000 2.912 74 T HA 0.767 5.114 4.350 -0.004 0.000 0.288 74 T C -0.279 174.215 174.700 -0.342 0.000 1.030 74 T CA -0.645 61.278 62.100 -0.294 0.000 1.020 74 T CB 1.467 70.216 68.868 -0.198 0.000 1.056 74 T HN 0.445 nan 8.240 nan 0.000 0.480 75 I N 2.330 122.665 120.570 -0.392 0.000 2.478 75 I HA 0.226 4.394 4.170 -0.004 0.000 0.287 75 I C 1.354 177.266 176.117 -0.342 0.000 1.042 75 I CA -0.966 60.024 61.300 -0.518 0.000 1.067 75 I CB 2.388 39.961 38.000 -0.711 0.000 1.233 75 I HN 0.943 nan 8.210 nan 0.000 0.431 76 S N 2.849 118.381 115.700 -0.279 0.000 2.382 76 S HA -0.057 4.410 4.470 -0.004 0.000 0.228 76 S C 0.874 175.379 174.600 -0.158 0.000 1.027 76 S CA 0.567 58.658 58.200 -0.181 0.000 0.991 76 S CB 0.044 63.162 63.200 -0.136 0.000 0.823 76 S HN 0.583 nan 8.310 nan 0.000 0.469 77 S N 0.116 115.708 115.700 -0.180 0.000 2.706 77 S HA 0.501 4.969 4.470 -0.004 0.000 0.270 77 S C -0.871 173.637 174.600 -0.154 0.000 1.163 77 S CA -0.790 57.332 58.200 -0.129 0.000 1.042 77 S CB 0.438 63.588 63.200 -0.084 0.000 1.079 77 S HN 0.417 nan 8.310 nan 0.000 0.474 78 L N 4.467 125.604 121.223 -0.143 0.000 2.455 78 L HA 0.317 4.655 4.340 -0.004 0.000 0.272 78 L C 0.616 177.473 176.870 -0.022 0.000 1.174 78 L CA 0.100 54.839 54.840 -0.168 0.000 0.869 78 L CB 0.383 42.333 42.059 -0.181 0.000 1.130 78 L HN 0.570 nan 8.230 nan 0.000 0.474 79 E N 4.506 124.696 120.200 -0.017 0.000 2.250 79 E HA 0.239 4.586 4.350 -0.004 0.000 0.269 79 E C -1.693 175.055 176.600 0.248 0.000 1.018 79 E CA -1.990 54.467 56.400 0.095 0.000 0.873 79 E CB 0.964 30.703 29.700 0.064 0.000 1.134 79 E HN 0.268 nan 8.360 nan 0.000 0.403 80 P HA -0.240 nan 4.420 nan 0.000 0.216 80 P C 1.091 178.596 177.300 0.342 0.000 1.154 80 P CA 1.670 64.947 63.100 0.294 0.000 0.865 80 P CB 0.149 31.916 31.700 0.112 0.000 0.789 81 E N -0.771 119.557 120.200 0.214 0.000 2.472 81 E HA -0.180 4.167 4.350 -0.004 0.000 0.200 81 E C 0.516 177.243 176.600 0.212 0.000 1.046 81 E CA 0.971 57.480 56.400 0.183 0.000 0.871 81 E CB -0.715 29.066 29.700 0.135 0.000 0.806 81 E HN 0.258 nan 8.360 nan 0.000 0.533 82 D N 0.216 120.740 120.400 0.207 0.000 2.348 82 D HA 0.068 4.706 4.640 -0.004 0.000 0.211 82 D C -0.370 175.983 176.300 0.089 0.000 0.998 82 D CA 0.194 54.287 54.000 0.156 0.000 0.873 82 D CB -0.107 40.641 40.800 -0.087 0.000 0.925 82 D HN 0.140 nan 8.370 nan 0.000 0.524 83 F N 1.075 121.131 119.950 0.176 0.000 2.445 83 F HA 0.484 5.008 4.527 -0.006 0.000 0.359 83 F C 0.850 176.730 175.800 0.133 0.000 1.101 83 F CA -0.255 57.845 58.000 0.167 0.000 1.177 83 F CB 0.873 39.930 39.000 0.095 0.000 1.110 83 F HN -0.171 nan 8.300 nan 0.000 0.522 84 A N 1.803 124.784 122.820 0.269 0.000 2.456 84 A HA 0.637 4.954 4.320 -0.004 0.000 0.294 84 A C -1.746 175.859 177.584 0.034 0.000 1.057 84 A CA -0.867 51.211 52.037 0.068 0.000 0.623 84 A CB 0.316 19.234 19.000 -0.136 0.000 1.338 84 A HN 0.286 nan 8.150 nan 0.000 0.464 85 V N 0.602 120.457 119.914 -0.098 0.000 2.509 85 V HA 0.509 4.627 4.120 -0.004 0.000 0.284 85 V C -1.094 174.810 176.094 -0.315 0.000 1.047 85 V CA 0.051 62.273 62.300 -0.130 0.000 0.952 85 V CB 0.770 32.493 31.823 -0.166 0.000 0.988 85 V HN 0.649 nan 8.190 nan 0.000 0.469 86 Y N 3.612 123.849 120.300 -0.105 0.000 2.350 86 Y HA 0.619 5.168 4.550 -0.002 0.000 0.338 86 Y C -0.497 175.413 175.900 0.016 0.000 0.961 86 Y CA -0.664 57.491 58.100 0.091 0.000 1.100 86 Y CB 1.573 40.177 38.460 0.239 0.000 1.179 86 Y HN 0.522 nan 8.280 nan 0.000 0.454 87 Y N 1.837 122.428 120.300 0.485 0.000 2.429 87 Y HA 0.553 5.099 4.550 -0.006 0.000 0.342 87 Y C 0.216 176.285 175.900 0.282 0.000 1.004 87 Y CA -1.206 57.112 58.100 0.364 0.000 1.075 87 Y CB 1.402 40.056 38.460 0.324 0.000 1.214 87 Y HN 0.734 nan 8.280 nan 0.000 0.455 88 c N 1.682 120.321 118.600 0.065 0.000 2.358 88 c HA 0.780 5.347 4.570 -0.004 0.000 0.354 88 c C -0.616 173.409 174.090 -0.110 0.000 1.183 88 c CA -0.627 55.422 56.329 -0.467 0.000 2.150 88 c CB 1.324 43.157 42.510 -1.127 0.000 2.361 88 c HN 0.873 nan 8.230 nan 0.000 0.535 89 Q N 1.520 121.171 119.800 -0.249 0.000 2.268 89 Q HA 0.384 4.721 4.340 -0.004 0.000 0.266 89 Q C -1.485 174.358 176.000 -0.261 0.000 1.006 89 Q CA -0.027 55.562 55.803 -0.358 0.000 0.824 89 Q CB 2.165 30.586 28.738 -0.528 0.000 1.306 89 Q HN 0.984 nan 8.270 nan 0.000 0.424 90 Q N 1.951 121.606 119.800 -0.241 0.000 2.259 90 Q HA 0.320 4.657 4.340 -0.004 0.000 0.249 90 Q C -0.511 175.501 176.000 0.020 0.000 0.914 90 Q CA 0.082 55.784 55.803 -0.168 0.000 0.904 90 Q CB 0.666 29.303 28.738 -0.168 0.000 1.213 90 Q HN 0.761 nan 8.270 nan 0.000 0.428 91 H N -0.229 118.856 119.070 0.026 0.000 2.549 91 H HA 0.390 4.944 4.556 -0.005 0.000 0.253 91 H C 0.061 175.453 175.328 0.106 0.000 1.170 91 H CA -0.507 55.608 56.048 0.111 0.000 0.943 91 H CB 0.085 29.859 29.762 0.020 0.000 1.849 91 H HN 0.687 nan 8.280 nan 0.000 0.603 92 N N 1.665 120.363 118.700 -0.004 0.000 2.135 92 N HA -0.096 4.642 4.740 -0.004 0.000 0.186 92 N C 0.337 175.861 175.510 0.024 0.000 1.027 92 N CA 1.385 54.440 53.050 0.007 0.000 0.849 92 N CB 0.462 39.004 38.487 0.093 0.000 1.002 92 N HN 0.822 nan 8.380 nan 0.000 0.425 93 E N -2.288 117.929 120.200 0.027 0.000 2.408 93 E HA 0.113 4.460 4.350 -0.004 0.000 0.275 93 E C -1.397 175.031 176.600 -0.286 0.000 0.935 93 E CA -0.995 55.383 56.400 -0.036 0.000 0.775 93 E CB 0.773 30.454 29.700 -0.031 0.000 1.277 93 E HN 0.126 nan 8.360 nan 0.000 0.455 94 Y N 2.505 122.486 120.300 -0.531 0.000 2.346 94 Y HA 0.316 4.864 4.550 -0.003 0.000 0.330 94 Y C -2.028 173.625 175.900 -0.411 0.000 1.178 94 Y CA -1.578 56.041 58.100 -0.801 0.000 1.331 94 Y CB 0.866 39.036 38.460 -0.483 0.000 1.253 94 Y HN 0.413 nan 8.280 nan 0.000 0.529 95 P HA 0.080 nan 4.420 nan 0.000 0.275 95 P C -1.695 175.192 177.300 -0.688 0.000 1.228 95 P CA 0.057 62.499 63.100 -1.096 0.000 0.786 95 P CB 0.552 31.781 31.700 -0.785 0.000 0.927 96 Y N 0.692 120.880 120.300 -0.188 0.000 2.377 96 Y HA 0.356 4.903 4.550 -0.006 0.000 0.330 96 Y C 1.553 177.353 175.900 -0.167 0.000 1.108 96 Y CA 0.177 58.190 58.100 -0.146 0.000 1.308 96 Y CB 0.349 38.744 38.460 -0.108 0.000 1.216 96 Y HN 0.343 nan 8.280 nan 0.000 0.518 97 T N -0.164 114.327 114.554 -0.104 0.000 2.906 97 T HA 0.749 5.097 4.350 -0.004 0.000 0.295 97 T C -1.088 173.487 174.700 -0.209 0.000 1.075 97 T CA -0.983 61.069 62.100 -0.081 0.000 1.005 97 T CB 1.419 70.255 68.868 -0.053 0.000 1.136 97 T HN 0.282 nan 8.240 nan 0.000 0.498 98 F N 0.067 120.000 119.950 -0.028 0.000 2.538 98 F HA 0.713 5.242 4.527 0.003 0.000 0.325 98 F C 1.143 176.947 175.800 0.007 0.000 1.066 98 F CA -0.581 57.405 58.000 -0.023 0.000 0.946 98 F CB 1.905 40.850 39.000 -0.091 0.000 1.199 98 F HN 1.027 nan 8.300 nan 0.000 0.473 99 G N 0.384 109.323 108.800 0.232 0.000 2.621 99 G HA2 0.228 4.185 3.960 -0.004 0.000 0.271 99 G HA3 0.228 4.185 3.960 -0.004 0.000 0.271 99 G C 0.179 175.263 174.900 0.306 0.000 1.236 99 G CA -0.362 44.856 45.100 0.197 0.000 0.958 99 G HN 0.525 nan 8.290 nan 0.000 0.512 100 Q N -0.382 119.563 119.800 0.242 0.000 2.403 100 Q HA 0.232 4.570 4.340 -0.004 0.000 0.203 100 Q C 1.152 177.333 176.000 0.301 0.000 0.932 100 Q CA 0.696 56.656 55.803 0.262 0.000 0.945 100 Q CB 0.236 29.069 28.738 0.157 0.000 1.045 100 Q HN 1.188 nan 8.270 nan 0.000 0.511 101 G N 0.414 109.344 108.800 0.217 0.000 2.712 101 G HA2 -0.148 3.810 3.960 -0.004 0.000 0.686 101 G HA3 -0.148 3.810 3.960 -0.004 0.000 0.686 101 G C -0.746 174.151 174.900 -0.004 0.000 1.181 101 G CA -0.592 44.419 45.100 -0.149 0.000 0.762 101 G HN 0.030 nan 8.290 nan 0.000 0.641 102 T N 2.179 116.749 114.554 0.027 0.000 2.792 102 T HA 0.532 4.880 4.350 -0.004 0.000 0.280 102 T C 0.249 175.017 174.700 0.114 0.000 0.990 102 T CA -0.559 61.604 62.100 0.105 0.000 0.960 102 T CB 1.543 70.511 68.868 0.165 0.000 0.939 102 T HN 0.668 nan 8.240 nan 0.000 0.439 103 K N 3.664 124.128 120.400 0.107 0.000 2.262 103 K HA 0.391 4.709 4.320 -0.004 0.000 0.282 103 K C -0.906 175.810 176.600 0.194 0.000 1.066 103 K CA -0.769 55.603 56.287 0.142 0.000 0.901 103 K CB 0.504 33.078 32.500 0.122 0.000 1.089 103 K HN 0.312 nan 8.250 nan 0.000 0.476 104 L N 5.071 126.449 121.223 0.258 0.000 2.255 104 L HA 0.308 4.645 4.340 -0.004 0.000 0.289 104 L C -0.514 176.614 176.870 0.430 0.000 1.046 104 L CA 0.200 55.201 54.840 0.269 0.000 0.816 104 L CB 0.954 43.121 42.059 0.180 0.000 1.197 104 L HN 0.730 nan 8.230 nan 0.000 0.427 105 E N 5.114 125.578 120.200 0.440 0.000 2.244 105 E HA 0.386 4.733 4.350 -0.004 0.000 0.266 105 E C -1.040 175.756 176.600 0.327 0.000 0.914 105 E CA -0.869 55.774 56.400 0.405 0.000 0.794 105 E CB 1.648 31.559 29.700 0.352 0.000 1.210 105 E HN 0.655 nan 8.360 nan 0.000 0.414 106 I N 3.258 123.758 120.570 -0.116 0.000 2.396 106 I HA 0.106 4.274 4.170 -0.004 0.000 0.289 106 I C 0.544 176.540 176.117 -0.201 0.000 1.056 106 I CA -0.123 60.881 61.300 -0.494 0.000 1.365 106 I CB 0.641 38.157 38.000 -0.807 0.000 1.407 106 I HN 0.362 nan 8.210 nan 0.000 0.509 107 K N 8.029 128.366 120.400 -0.105 0.000 2.312 107 K HA 0.343 4.660 4.320 -0.004 0.000 0.287 107 K C -0.296 176.106 176.600 -0.330 0.000 1.062 107 K CA -0.420 55.810 56.287 -0.095 0.000 0.934 107 K CB 0.656 33.192 32.500 0.060 0.000 1.027 107 K HN 0.655 nan 8.250 nan 0.000 0.478 108 R N 0.807 120.890 120.500 -0.696 0.000 2.922 108 R HA 0.402 4.739 4.340 -0.004 0.000 0.256 108 R C -0.723 175.419 176.300 -0.262 0.000 1.138 108 R CA -0.988 54.826 56.100 -0.478 0.000 0.995 108 R CB 0.200 30.171 30.300 -0.547 0.000 1.226 108 R HN 0.528 nan 8.270 nan 0.000 0.481 109 T N -0.965 113.523 114.554 -0.111 0.000 2.903 109 T HA 0.166 4.514 4.350 -0.004 0.000 0.314 109 T C 0.692 175.478 174.700 0.142 0.000 1.078 109 T CA -0.794 61.321 62.100 0.025 0.000 1.114 109 T CB 0.576 69.456 68.868 0.019 0.000 0.987 109 T HN 0.313 nan 8.240 nan 0.000 0.548 110 V N 1.884 121.925 119.914 0.212 0.000 2.694 110 V HA 0.408 4.525 4.120 -0.004 0.000 0.306 110 V C 0.789 177.033 176.094 0.250 0.000 1.054 110 V CA 0.194 62.670 62.300 0.293 0.000 1.161 110 V CB -0.326 31.613 31.823 0.194 0.000 0.916 110 V HN 1.243 nan 8.190 nan 0.000 0.490 111 A N 4.658 127.678 122.820 0.332 0.000 2.357 111 A HA 0.813 5.131 4.320 -0.004 0.000 0.295 111 A C 0.048 177.776 177.584 0.240 0.000 1.121 111 A CA -0.223 51.957 52.037 0.237 0.000 0.742 111 A CB 1.164 20.282 19.000 0.197 0.000 1.181 111 A HN 1.335 nan 8.150 nan 0.000 0.454 112 A N 4.507 127.423 122.820 0.159 0.000 2.440 112 A HA 0.652 4.969 4.320 -0.004 0.000 0.251 112 A C -2.137 175.443 177.584 -0.007 0.000 1.089 112 A CA -1.089 50.988 52.037 0.067 0.000 0.779 112 A CB -0.361 18.681 19.000 0.071 0.000 1.022 112 A HN 0.609 nan 8.150 nan 0.000 0.492 113 P HA 0.189 nan 4.420 nan 0.000 0.275 113 P C -0.296 176.975 177.300 -0.047 0.000 1.228 113 P CA -0.157 62.927 63.100 -0.027 0.000 0.786 113 P CB 0.956 32.521 31.700 -0.224 0.000 0.927 114 S N 0.921 116.629 115.700 0.014 0.000 2.537 114 S HA 0.481 4.948 4.470 -0.004 0.000 0.275 114 S C 0.063 174.506 174.600 -0.261 0.000 1.272 114 S CA -0.686 57.432 58.200 -0.137 0.000 1.050 114 S CB 0.691 63.871 63.200 -0.034 0.000 0.961 114 S HN 0.262 nan 8.310 nan 0.000 0.496 115 V N 2.943 122.523 119.914 -0.557 0.000 2.628 115 V HA 0.661 4.778 4.120 -0.004 0.000 0.306 115 V C -1.056 174.572 176.094 -0.778 0.000 1.045 115 V CA -0.692 61.349 62.300 -0.433 0.000 0.905 115 V CB 0.990 32.645 31.823 -0.281 0.000 0.997 115 V HN 0.891 nan 8.190 nan 0.000 0.436 116 F N 3.687 123.566 119.950 -0.119 0.000 2.578 116 F HA 0.681 5.205 4.527 -0.004 0.000 0.311 116 F C -0.290 175.294 175.800 -0.360 0.000 1.094 116 F CA -0.570 57.274 58.000 -0.260 0.000 0.923 116 F CB 1.951 40.771 39.000 -0.300 0.000 1.230 116 F HN 0.316 nan 8.300 nan 0.000 0.450 117 I N 2.144 122.554 120.570 -0.267 0.000 2.646 117 I HA 0.636 4.803 4.170 -0.004 0.000 0.299 117 I C -1.750 174.127 176.117 -0.400 0.000 1.036 117 I CA -0.809 60.398 61.300 -0.155 0.000 1.074 117 I CB 1.735 39.810 38.000 0.125 0.000 1.258 117 I HN 0.470 nan 8.210 nan 0.000 0.430 118 F N 6.895 126.979 119.950 0.224 0.000 2.539 118 F HA 0.520 5.045 4.527 -0.003 0.000 0.318 118 F C -2.233 173.527 175.800 -0.066 0.000 1.135 118 F CA -2.072 55.956 58.000 0.047 0.000 0.915 118 F CB 1.475 40.504 39.000 0.047 0.000 1.176 118 F HN 0.225 nan 8.300 nan 0.000 0.440 119 P HA 0.197 nan 4.420 nan 0.000 0.274 119 P C -2.644 174.529 177.300 -0.212 0.000 1.246 119 P CA -1.396 61.368 63.100 -0.561 0.000 0.795 119 P CB 0.141 31.261 31.700 -0.967 0.000 1.006 120 P HA 0.014 nan 4.420 nan 0.000 0.269 120 P C 0.135 177.322 177.300 -0.189 0.000 1.215 120 P CA 0.189 63.131 63.100 -0.264 0.000 0.780 120 P CB 0.128 31.537 31.700 -0.485 0.000 0.898 121 S N 0.595 116.212 115.700 -0.137 0.000 2.592 121 S HA 0.124 4.592 4.470 -0.004 0.000 0.271 121 S C 0.859 175.410 174.600 -0.082 0.000 1.326 121 S CA -0.484 57.659 58.200 -0.094 0.000 1.024 121 S CB 0.465 63.618 63.200 -0.078 0.000 0.921 121 S HN 0.338 nan 8.310 nan 0.000 0.527 122 D N 1.084 121.455 120.400 -0.049 0.000 2.123 122 D HA -0.160 4.478 4.640 -0.004 0.000 0.196 122 D C 1.696 177.977 176.300 -0.031 0.000 0.992 122 D CA 1.540 55.524 54.000 -0.027 0.000 0.833 122 D CB -0.347 40.448 40.800 -0.010 0.000 0.954 122 D HN 0.866 nan 8.370 nan 0.000 0.455 123 E N 0.531 120.709 120.200 -0.036 0.000 2.070 123 E HA -0.268 4.080 4.350 -0.004 0.000 0.197 123 E C 2.055 178.630 176.600 -0.043 0.000 1.004 123 E CA 1.298 57.677 56.400 -0.036 0.000 0.805 123 E CB -0.001 29.676 29.700 -0.038 0.000 0.744 123 E HN 0.289 nan 8.360 nan 0.000 0.451 124 Q N 0.156 119.920 119.800 -0.060 0.000 2.079 124 Q HA -0.149 4.189 4.340 -0.004 0.000 0.200 124 Q C 2.436 178.396 176.000 -0.067 0.000 0.974 124 Q CA 1.007 56.769 55.803 -0.069 0.000 0.840 124 Q CB -0.025 28.657 28.738 -0.094 0.000 0.898 124 Q HN 0.354 nan 8.270 nan 0.000 0.430 125 L N 0.609 121.788 121.223 -0.072 0.000 2.083 125 L HA -0.211 4.126 4.340 -0.004 0.000 0.209 125 L C 2.425 179.283 176.870 -0.019 0.000 1.083 125 L CA 1.256 56.064 54.840 -0.053 0.000 0.752 125 L CB -0.378 41.661 42.059 -0.033 0.000 0.899 125 L HN 0.187 nan 8.230 nan 0.000 0.433 126 K N -0.065 120.326 120.400 -0.016 0.000 2.173 126 K HA -0.220 4.097 4.320 -0.004 0.000 0.207 126 K C 2.090 178.683 176.600 -0.011 0.000 1.046 126 K CA 1.874 58.155 56.287 -0.009 0.000 0.929 126 K CB -0.264 32.229 32.500 -0.012 0.000 0.720 126 K HN 0.433 nan 8.250 nan 0.000 0.453 127 S N -1.296 114.393 115.700 -0.019 0.000 2.593 127 S HA 0.133 4.601 4.470 -0.004 0.000 0.217 127 S C 1.280 175.870 174.600 -0.015 0.000 0.966 127 S CA 0.458 58.647 58.200 -0.018 0.000 0.914 127 S CB 0.665 63.850 63.200 -0.025 0.000 0.776 127 S HN 0.450 nan 8.310 nan 0.000 0.523 128 G N -0.139 108.653 108.800 -0.013 0.000 2.179 128 G HA2 -0.164 3.794 3.960 -0.004 0.000 0.220 128 G HA3 -0.164 3.794 3.960 -0.004 0.000 0.220 128 G C 0.096 174.989 174.900 -0.012 0.000 0.990 128 G CA 0.065 45.162 45.100 -0.005 0.000 0.646 128 G HN 0.699 nan 8.290 nan 0.000 0.517 129 T N 0.176 114.709 114.554 -0.035 0.000 2.907 129 T HA 0.781 5.128 4.350 -0.004 0.000 0.292 129 T C -0.230 174.403 174.700 -0.112 0.000 1.043 129 T CA 0.292 62.359 62.100 -0.055 0.000 1.003 129 T CB 2.120 70.957 68.868 -0.052 0.000 1.084 129 T HN 1.455 nan 8.240 nan 0.000 0.483 130 A N 1.752 124.480 122.820 -0.154 0.000 2.291 130 A HA 0.705 5.022 4.320 -0.004 0.000 0.311 130 A C -0.149 177.292 177.584 -0.238 0.000 1.224 130 A CA -0.683 51.172 52.037 -0.303 0.000 0.821 130 A CB 0.720 19.385 19.000 -0.558 0.000 1.172 130 A HN 0.655 nan 8.150 nan 0.000 0.494 131 S N 1.321 116.894 115.700 -0.213 0.000 2.429 131 S HA 0.538 5.006 4.470 -0.004 0.000 0.302 131 S C -0.156 174.354 174.600 -0.150 0.000 1.115 131 S CA -0.482 57.623 58.200 -0.159 0.000 1.095 131 S CB 1.210 64.350 63.200 -0.100 0.000 0.987 131 S HN 0.583 nan 8.310 nan 0.000 0.474 132 V N 3.853 123.674 119.914 -0.155 0.000 2.435 132 V HA 0.564 4.681 4.120 -0.004 0.000 0.290 132 V C -0.241 175.947 176.094 0.157 0.000 1.030 132 V CA -0.700 61.594 62.300 -0.010 0.000 0.881 132 V CB 1.550 33.330 31.823 -0.072 0.000 0.983 132 V HN 0.636 nan 8.190 nan 0.000 0.445 133 V N 3.404 123.589 119.914 0.451 0.000 2.604 133 V HA 0.482 4.599 4.120 -0.004 0.000 0.305 133 V C -0.388 176.137 176.094 0.718 0.000 1.043 133 V CA -0.482 62.156 62.300 0.563 0.000 0.888 133 V CB 1.925 33.977 31.823 0.382 0.000 0.995 133 V HN 1.039 nan 8.190 nan 0.000 0.429 134 c N 6.559 125.527 118.600 0.614 0.000 2.408 134 c HA 0.828 5.395 4.570 -0.004 0.000 0.321 134 c C -0.721 173.535 174.090 0.277 0.000 1.245 134 c CA -0.581 55.916 56.329 0.281 0.000 1.523 134 c CB 0.615 43.026 42.510 -0.166 0.000 2.178 134 c HN 0.863 nan 8.230 nan 0.000 0.488 135 L N 6.668 128.063 121.223 0.287 0.000 2.333 135 L HA 0.796 5.134 4.340 -0.004 0.000 0.280 135 L C -1.384 175.650 176.870 0.273 0.000 1.004 135 L CA -0.142 54.899 54.840 0.335 0.000 0.820 135 L CB 1.379 43.726 42.059 0.480 0.000 1.247 135 L HN 0.583 nan 8.230 nan 0.000 0.416 136 L N 4.988 126.353 121.223 0.238 0.000 2.298 136 L HA 0.518 4.855 4.340 -0.004 0.000 0.284 136 L C -0.381 176.735 176.870 0.409 0.000 1.013 136 L CA -0.123 54.834 54.840 0.194 0.000 0.824 136 L CB 1.132 43.169 42.059 -0.037 0.000 1.221 136 L HN 0.661 nan 8.230 nan 0.000 0.418 137 N N 2.832 121.761 118.700 0.382 0.000 2.408 137 N HA 0.352 5.089 4.740 -0.004 0.000 0.280 137 N C -0.573 175.120 175.510 0.304 0.000 1.002 137 N CA -0.302 52.957 53.050 0.348 0.000 0.907 137 N CB 0.546 39.276 38.487 0.404 0.000 1.161 137 N HN 0.549 nan 8.380 nan 0.000 0.488 138 N N 1.810 120.618 118.700 0.180 0.000 2.681 138 N HA -0.220 4.518 4.740 -0.004 0.000 0.259 138 N C -1.427 174.164 175.510 0.135 0.000 1.066 138 N CA 0.506 53.602 53.050 0.077 0.000 0.717 138 N CB -1.251 37.287 38.487 0.085 0.000 0.885 138 N HN 0.438 nan 8.380 nan 0.000 0.547 139 F N -0.906 119.084 119.950 0.066 0.000 2.598 139 F HA 0.842 5.366 4.527 -0.006 0.000 0.327 139 F C -0.603 175.336 175.800 0.232 0.000 1.057 139 F CA -1.290 56.722 58.000 0.019 0.000 0.957 139 F CB 1.201 40.041 39.000 -0.267 0.000 1.278 139 F HN 0.026 nan 8.300 nan 0.000 0.484 140 Y N 1.866 122.388 120.300 0.371 0.000 2.480 140 Y HA 0.525 5.072 4.550 -0.005 0.000 0.329 140 Y C -2.958 173.248 175.900 0.510 0.000 1.127 140 Y CA -2.272 56.063 58.100 0.392 0.000 1.037 140 Y CB 2.497 41.076 38.460 0.199 0.000 1.320 140 Y HN 0.532 nan 8.280 nan 0.000 0.446 141 P HA 0.174 nan 4.420 nan 0.000 0.275 141 P C 0.102 177.320 177.300 -0.138 0.000 1.266 141 P CA -0.069 62.455 63.100 -0.959 0.000 0.793 141 P CB 1.094 32.418 31.700 -0.627 0.000 1.074 142 R N -0.254 120.030 120.500 -0.359 0.000 2.127 142 R HA -0.129 4.208 4.340 -0.004 0.000 0.238 142 R C 0.124 176.462 176.300 0.063 0.000 1.134 142 R CA 1.209 57.115 56.100 -0.324 0.000 0.975 142 R CB -0.265 29.559 30.300 -0.792 0.000 0.865 142 R HN 0.502 nan 8.270 nan 0.000 0.447 143 E N 0.025 120.215 120.200 -0.018 0.000 2.366 143 E HA 0.289 4.637 4.350 -0.004 0.000 0.266 143 E C -0.980 175.648 176.600 0.048 0.000 1.015 143 E CA 0.486 56.882 56.400 -0.007 0.000 0.906 143 E CB 1.500 31.158 29.700 -0.070 0.000 0.979 143 E HN 0.373 nan 8.360 nan 0.000 0.443 144 A N 3.224 126.047 122.820 0.006 0.000 2.594 144 A HA 0.553 4.871 4.320 -0.004 0.000 0.296 144 A C -1.228 176.313 177.584 -0.072 0.000 1.061 144 A CA -0.895 51.108 52.037 -0.056 0.000 0.689 144 A CB 1.423 20.255 19.000 -0.279 0.000 1.280 144 A HN 0.416 nan 8.150 nan 0.000 0.406 145 K N 1.691 122.039 120.400 -0.086 0.000 2.274 145 K HA 0.650 4.968 4.320 -0.004 0.000 0.262 145 K C -1.559 174.977 176.600 -0.108 0.000 0.961 145 K CA -0.396 55.846 56.287 -0.074 0.000 0.833 145 K CB 1.535 33.999 32.500 -0.060 0.000 1.102 145 K HN 0.476 nan 8.250 nan 0.000 0.436 146 V N 4.155 124.010 119.914 -0.098 0.000 2.384 146 V HA 0.218 4.336 4.120 -0.004 0.000 0.287 146 V C -0.652 175.360 176.094 -0.137 0.000 1.020 146 V CA -0.694 61.509 62.300 -0.162 0.000 0.850 146 V CB 1.284 33.015 31.823 -0.154 0.000 0.987 146 V HN 0.741 nan 8.190 nan 0.000 0.436 147 Q N 4.391 124.076 119.800 -0.191 0.000 2.363 147 Q HA 0.380 4.717 4.340 -0.004 0.000 0.265 147 Q C -1.390 174.527 176.000 -0.138 0.000 1.032 147 Q CA -0.282 55.459 55.803 -0.102 0.000 0.746 147 Q CB 0.927 29.625 28.738 -0.067 0.000 1.237 147 Q HN 0.648 nan 8.270 nan 0.000 0.475 148 W N 3.717 125.016 121.300 -0.003 0.000 2.238 148 W HA 0.376 5.033 4.660 -0.005 0.000 0.321 148 W C 0.138 176.633 176.519 -0.039 0.000 1.293 148 W CA -0.168 57.177 57.345 0.000 0.000 1.204 148 W CB 0.879 30.357 29.460 0.031 0.000 1.167 148 W HN 0.360 nan 8.180 nan 0.000 0.553 149 K N 2.032 122.547 120.400 0.192 0.000 2.371 149 K HA 0.662 4.980 4.320 -0.004 0.000 0.251 149 K C -1.420 175.141 176.600 -0.064 0.000 0.934 149 K CA -1.077 55.229 56.287 0.033 0.000 0.798 149 K CB 2.477 34.957 32.500 -0.034 0.000 1.204 149 K HN 0.103 nan 8.250 nan 0.000 0.427 150 V N 2.689 122.479 119.914 -0.208 0.000 2.443 150 V HA 0.119 4.237 4.120 -0.004 0.000 0.293 150 V C -0.630 175.208 176.094 -0.427 0.000 1.021 150 V CA -0.763 61.242 62.300 -0.492 0.000 0.848 150 V CB 1.385 32.857 31.823 -0.585 0.000 0.998 150 V HN 0.862 nan 8.190 nan 0.000 0.424 151 D N 4.273 124.446 120.400 -0.379 0.000 2.692 151 D HA -0.221 4.416 4.640 -0.004 0.000 0.233 151 D C 1.103 177.315 176.300 -0.145 0.000 1.172 151 D CA 1.468 55.346 54.000 -0.204 0.000 0.636 151 D CB -0.786 39.950 40.800 -0.107 0.000 1.028 151 D HN 0.927 nan 8.370 nan 0.000 0.419 152 N N -2.214 116.402 118.700 -0.139 0.000 2.900 152 N HA -0.268 4.470 4.740 -0.004 0.000 0.240 152 N C -0.177 175.282 175.510 -0.085 0.000 0.953 152 N CA 1.452 54.446 53.050 -0.094 0.000 0.950 152 N CB -0.901 37.545 38.487 -0.068 0.000 1.102 152 N HN 0.587 nan 8.380 nan 0.000 0.593 153 A N 0.831 123.582 122.820 -0.114 0.000 2.354 153 A HA 0.468 4.785 4.320 -0.004 0.000 0.281 153 A C 0.510 178.053 177.584 -0.067 0.000 1.174 153 A CA -0.402 51.580 52.037 -0.092 0.000 0.828 153 A CB 0.190 19.119 19.000 -0.119 0.000 1.099 153 A HN 0.301 nan 8.150 nan 0.000 0.516 154 L N 3.233 124.435 121.223 -0.034 0.000 2.462 154 L HA 0.093 4.430 4.340 -0.004 0.000 0.272 154 L C 0.214 177.093 176.870 0.014 0.000 1.166 154 L CA -0.223 54.616 54.840 -0.001 0.000 0.880 154 L CB 0.041 42.100 42.059 -0.000 0.000 1.142 154 L HN 0.661 nan 8.230 nan 0.000 0.473 155 Q N 2.569 122.405 119.800 0.060 0.000 2.235 155 Q HA 0.483 4.821 4.340 -0.004 0.000 0.250 155 Q C -0.381 175.670 176.000 0.085 0.000 0.909 155 Q CA -0.156 55.687 55.803 0.067 0.000 0.910 155 Q CB 2.243 31.037 28.738 0.093 0.000 1.223 155 Q HN 0.653 nan 8.270 nan 0.000 0.432 156 S N -0.715 115.018 115.700 0.054 0.000 2.533 156 S HA 0.582 5.050 4.470 -0.004 0.000 0.271 156 S C 0.319 174.942 174.600 0.039 0.000 1.143 156 S CA 0.437 58.671 58.200 0.057 0.000 0.891 156 S CB 1.125 64.351 63.200 0.044 0.000 1.105 156 S HN 0.877 nan 8.310 nan 0.000 0.468 157 G N 3.580 112.406 108.800 0.043 0.000 2.199 157 G HA2 -0.261 3.696 3.960 -0.004 0.000 0.254 157 G HA3 -0.261 3.696 3.960 -0.004 0.000 0.254 157 G C 0.202 175.113 174.900 0.018 0.000 0.982 157 G CA 0.651 45.769 45.100 0.029 0.000 0.632 157 G HN 1.210 nan 8.290 nan 0.000 0.529 158 N N 0.380 119.085 118.700 0.008 0.000 2.234 158 N HA 0.350 5.088 4.740 -0.004 0.000 0.227 158 N C 0.390 175.863 175.510 -0.061 0.000 1.151 158 N CA 0.648 53.684 53.050 -0.025 0.000 0.865 158 N CB 0.253 38.718 38.487 -0.037 0.000 1.066 158 N HN 0.832 nan 8.380 nan 0.000 0.515 159 S N -0.930 114.764 115.700 -0.011 0.000 2.638 159 S HA 0.620 5.088 4.470 -0.004 0.000 0.302 159 S C -0.674 173.964 174.600 0.063 0.000 1.096 159 S CA -0.775 57.432 58.200 0.012 0.000 0.953 159 S CB 2.233 65.506 63.200 0.122 0.000 1.107 159 S HN 0.138 nan 8.310 nan 0.000 0.503 160 Q N 0.057 119.906 119.800 0.083 0.000 2.359 160 Q HA 0.501 4.838 4.340 -0.004 0.000 0.274 160 Q C -1.423 174.653 176.000 0.126 0.000 1.074 160 Q CA -0.559 55.296 55.803 0.086 0.000 0.810 160 Q CB 2.776 31.547 28.738 0.055 0.000 1.342 160 Q HN 0.754 nan 8.270 nan 0.000 0.427 161 E N 0.796 121.066 120.200 0.117 0.000 2.238 161 E HA 0.556 4.904 4.350 -0.004 0.000 0.267 161 E C -1.280 175.384 176.600 0.108 0.000 0.887 161 E CA -0.428 56.051 56.400 0.131 0.000 0.769 161 E CB 2.179 31.952 29.700 0.122 0.000 1.187 161 E HN 0.573 nan 8.360 nan 0.000 0.416 162 S N 0.922 116.692 115.700 0.117 0.000 2.588 162 S HA 0.704 5.172 4.470 -0.004 0.000 0.275 162 S C -1.260 173.415 174.600 0.124 0.000 1.130 162 S CA -0.660 57.602 58.200 0.103 0.000 0.855 162 S CB 1.676 64.925 63.200 0.082 0.000 1.116 162 S HN 0.183 nan 8.310 nan 0.000 0.472 163 V N 2.365 122.349 119.914 0.116 0.000 2.709 163 V HA 0.601 4.718 4.120 -0.004 0.000 0.308 163 V C 0.536 176.709 176.094 0.132 0.000 1.062 163 V CA -0.498 61.886 62.300 0.140 0.000 0.901 163 V CB 1.815 33.713 31.823 0.126 0.000 1.003 163 V HN 1.172 nan 8.190 nan 0.000 0.425 164 T N 0.899 115.532 114.554 0.131 0.000 2.813 164 T HA 0.335 4.682 4.350 -0.004 0.000 0.297 164 T C 0.073 174.860 174.700 0.144 0.000 1.036 164 T CA -0.623 61.536 62.100 0.099 0.000 1.044 164 T CB 0.728 69.624 68.868 0.048 0.000 0.993 164 T HN 0.602 nan 8.240 nan 0.000 0.535 165 E N 0.921 121.170 120.200 0.082 0.000 2.408 165 E HA 0.027 4.375 4.350 -0.004 0.000 0.259 165 E C 0.312 176.865 176.600 -0.080 0.000 1.110 165 E CA -0.154 56.290 56.400 0.073 0.000 0.929 165 E CB 0.435 30.159 29.700 0.040 0.000 0.971 165 E HN 0.745 nan 8.360 nan 0.000 0.438 166 Q N 1.475 121.147 119.800 -0.214 0.000 2.286 166 Q HA -0.082 4.255 4.340 -0.004 0.000 0.290 166 Q C -0.554 175.246 176.000 -0.334 0.000 1.049 166 Q CA 0.155 55.580 55.803 -0.629 0.000 0.923 166 Q CB 0.454 28.852 28.738 -0.568 0.000 1.183 166 Q HN 0.337 nan 8.270 nan 0.000 0.383 167 D N 1.130 121.325 120.400 -0.342 0.000 2.424 167 D HA -0.029 4.608 4.640 -0.004 0.000 0.244 167 D C 0.896 177.099 176.300 -0.162 0.000 1.134 167 D CA 0.529 54.411 54.000 -0.197 0.000 0.881 167 D CB 0.928 41.626 40.800 -0.169 0.000 1.191 167 D HN 0.585 nan 8.370 nan 0.000 0.445 168 S N 3.031 118.667 115.700 -0.106 0.000 2.428 168 S HA -0.122 4.345 4.470 -0.004 0.000 0.230 168 S C 1.419 175.967 174.600 -0.087 0.000 1.014 168 S CA 0.695 58.846 58.200 -0.083 0.000 0.957 168 S CB -0.030 63.144 63.200 -0.044 0.000 0.784 168 S HN 0.500 nan 8.310 nan 0.000 0.499 169 K N 1.031 121.380 120.400 -0.084 0.000 2.168 169 K HA 0.054 4.372 4.320 -0.004 0.000 0.201 169 K C 1.027 177.572 176.600 -0.091 0.000 1.049 169 K CA 1.200 57.443 56.287 -0.073 0.000 0.974 169 K CB 0.047 32.515 32.500 -0.053 0.000 0.792 169 K HN 0.582 nan 8.250 nan 0.000 0.463 170 D N -1.546 118.789 120.400 -0.108 0.000 2.500 170 D HA 0.076 4.713 4.640 -0.004 0.000 0.217 170 D C -0.210 175.990 176.300 -0.166 0.000 1.159 170 D CA -0.085 53.846 54.000 -0.115 0.000 0.828 170 D CB 0.628 41.382 40.800 -0.077 0.000 1.039 170 D HN -0.135 nan 8.370 nan 0.000 0.512 171 S N -0.652 114.920 115.700 -0.213 0.000 3.476 171 S HA -0.174 4.294 4.470 -0.004 0.000 0.309 171 S C 0.554 174.978 174.600 -0.294 0.000 1.222 171 S CA 1.079 59.103 58.200 -0.293 0.000 0.922 171 S CB -2.558 60.437 63.200 -0.341 0.000 1.023 171 S HN 0.847 nan 8.310 nan 0.000 0.591 172 T N -1.300 113.100 114.554 -0.255 0.000 2.912 172 T HA 0.751 5.099 4.350 -0.004 0.000 0.280 172 T C -0.279 174.131 174.700 -0.483 0.000 0.989 172 T CA -0.602 61.373 62.100 -0.209 0.000 0.995 172 T CB 1.006 69.813 68.868 -0.100 0.000 1.077 172 T HN 0.174 nan 8.240 nan 0.000 0.531 173 Y N -0.730 119.330 120.300 -0.399 0.000 2.549 173 Y HA 0.645 5.191 4.550 -0.006 0.000 0.339 173 Y C 0.511 175.950 175.900 -0.768 0.000 1.053 173 Y CA -0.864 56.903 58.100 -0.555 0.000 1.105 173 Y CB 2.551 40.600 38.460 -0.685 0.000 1.258 173 Y HN 0.729 nan 8.280 nan 0.000 0.478 174 S N 1.877 117.463 115.700 -0.191 0.000 2.568 174 S HA 0.701 5.169 4.470 -0.004 0.000 0.293 174 S C -1.658 173.082 174.600 0.234 0.000 1.089 174 S CA -0.775 57.453 58.200 0.047 0.000 0.945 174 S CB 1.698 64.952 63.200 0.090 0.000 1.077 174 S HN 0.564 nan 8.310 nan 0.000 0.485 175 L N 1.614 123.101 121.223 0.440 0.000 2.401 175 L HA 0.776 5.114 4.340 -0.004 0.000 0.266 175 L C -0.770 176.253 176.870 0.254 0.000 0.991 175 L CA -0.181 54.864 54.840 0.342 0.000 0.818 175 L CB 2.074 44.378 42.059 0.408 0.000 1.321 175 L HN 0.645 nan 8.230 nan 0.000 0.413 176 S N 2.320 118.143 115.700 0.205 0.000 2.473 176 S HA 0.626 5.093 4.470 -0.004 0.000 0.307 176 S C -0.956 173.772 174.600 0.212 0.000 1.094 176 S CA -0.400 57.924 58.200 0.206 0.000 1.070 176 S CB 1.450 64.748 63.200 0.162 0.000 1.019 176 S HN 0.673 nan 8.310 nan 0.000 0.480 177 S N 3.321 119.185 115.700 0.273 0.000 2.519 177 S HA 0.665 5.133 4.470 -0.004 0.000 0.309 177 S C -0.933 173.954 174.600 0.477 0.000 1.100 177 S CA -0.421 57.994 58.200 0.358 0.000 1.059 177 S CB 1.126 64.560 63.200 0.390 0.000 1.008 177 S HN 0.701 nan 8.310 nan 0.000 0.478 178 T N 5.380 120.115 114.554 0.302 0.000 2.791 178 T HA 0.423 4.770 4.350 -0.004 0.000 0.288 178 T C -0.717 173.931 174.700 -0.086 0.000 0.999 178 T CA -0.401 61.784 62.100 0.141 0.000 0.952 178 T CB 0.914 69.823 68.868 0.069 0.000 0.938 178 T HN 0.570 nan 8.240 nan 0.000 0.444 179 L N 4.014 124.954 121.223 -0.471 0.000 2.292 179 L HA 0.624 4.961 4.340 -0.004 0.000 0.284 179 L C -0.236 176.414 176.870 -0.366 0.000 1.065 179 L CA 0.350 54.766 54.840 -0.708 0.000 0.806 179 L CB 1.075 42.195 42.059 -1.565 0.000 1.175 179 L HN 0.559 nan 8.230 nan 0.000 0.431 180 T N 6.239 120.659 114.554 -0.223 0.000 2.812 180 T HA 0.756 5.104 4.350 -0.004 0.000 0.282 180 T C -0.915 173.736 174.700 -0.081 0.000 0.990 180 T CA -0.296 61.724 62.100 -0.133 0.000 0.960 180 T CB 1.088 69.904 68.868 -0.086 0.000 0.948 180 T HN 0.359 nan 8.240 nan 0.000 0.438 181 L N 1.862 123.055 121.223 -0.050 0.000 2.376 181 L HA 0.654 4.991 4.340 -0.004 0.000 0.258 181 L C 0.555 177.438 176.870 0.021 0.000 1.013 181 L CA -1.015 53.839 54.840 0.022 0.000 0.822 181 L CB 1.691 43.821 42.059 0.120 0.000 1.388 181 L HN 0.703 nan 8.230 nan 0.000 0.413 182 S N -0.297 115.432 115.700 0.049 0.000 2.584 182 S HA 0.162 4.629 4.470 -0.004 0.000 0.270 182 S C 1.008 175.659 174.600 0.085 0.000 1.346 182 S CA -0.140 58.087 58.200 0.046 0.000 1.018 182 S CB 0.740 63.968 63.200 0.048 0.000 0.899 182 S HN 0.773 nan 8.310 nan 0.000 0.542 183 K N 1.388 121.828 120.400 0.065 0.000 2.032 183 K HA -0.188 4.129 4.320 -0.004 0.000 0.209 183 K C 2.229 178.921 176.600 0.152 0.000 1.048 183 K CA 1.494 57.849 56.287 0.112 0.000 0.927 183 K CB -0.992 31.548 32.500 0.067 0.000 0.712 183 K HN 0.794 nan 8.250 nan 0.000 0.441 184 A N 1.693 124.572 122.820 0.098 0.000 1.892 184 A HA -0.252 4.066 4.320 -0.004 0.000 0.218 184 A C 2.023 179.664 177.584 0.095 0.000 1.188 184 A CA 2.156 54.240 52.037 0.078 0.000 0.631 184 A CB -0.824 18.207 19.000 0.050 0.000 0.822 184 A HN 0.520 nan 8.150 nan 0.000 0.447 185 D N -2.017 118.460 120.400 0.129 0.000 2.097 185 D HA -0.164 4.473 4.640 -0.004 0.000 0.197 185 D C 1.752 178.220 176.300 0.281 0.000 0.984 185 D CA 1.515 55.621 54.000 0.177 0.000 0.826 185 D CB -0.279 40.627 40.800 0.176 0.000 0.973 185 D HN 0.519 nan 8.370 nan 0.000 0.460 186 Y N 1.980 122.378 120.300 0.164 0.000 2.165 186 Y HA -0.174 4.375 4.550 -0.002 0.000 0.286 186 Y C 1.927 177.959 175.900 0.219 0.000 1.155 186 Y CA 1.810 60.038 58.100 0.212 0.000 1.164 186 Y CB -0.197 38.297 38.460 0.056 0.000 0.978 186 Y HN 0.014 nan 8.280 nan 0.000 0.513 187 E N -0.240 120.000 120.200 0.067 0.000 2.478 187 E HA -0.139 4.209 4.350 -0.004 0.000 0.198 187 E C 1.763 178.316 176.600 -0.079 0.000 1.046 187 E CA 0.466 56.839 56.400 -0.044 0.000 0.870 187 E CB -0.045 29.675 29.700 0.032 0.000 0.818 187 E HN 0.400 nan 8.360 nan 0.000 0.527 188 K N 0.220 120.557 120.400 -0.104 0.000 2.459 188 K HA 0.005 4.323 4.320 -0.004 0.000 0.193 188 K C -0.243 176.021 176.600 -0.561 0.000 1.030 188 K CA 0.417 56.516 56.287 -0.314 0.000 1.026 188 K CB 0.284 32.560 32.500 -0.375 0.000 0.809 188 K HN 0.128 nan 8.250 nan 0.000 0.504 189 H N -1.658 117.396 119.070 -0.027 0.000 2.865 189 H HA 0.198 4.752 4.556 -0.004 0.000 0.372 189 H C 0.172 175.473 175.328 -0.045 0.000 1.173 189 H CA -0.844 55.161 56.048 -0.072 0.000 1.147 189 H CB 2.157 31.825 29.762 -0.157 0.000 1.805 189 H HN -0.227 nan 8.280 nan 0.000 0.553 190 K N 0.723 121.146 120.400 0.039 0.000 2.216 190 K HA 0.231 4.549 4.320 -0.004 0.000 0.207 190 K C -0.380 176.225 176.600 0.008 0.000 1.041 190 K CA 0.428 56.734 56.287 0.032 0.000 0.966 190 K CB 0.691 33.194 32.500 0.004 0.000 0.955 190 K HN 0.278 nan 8.250 nan 0.000 0.468 191 V N 2.775 122.587 119.914 -0.171 0.000 2.364 191 V HA 0.230 4.347 4.120 -0.004 0.000 0.272 191 V C -1.155 174.652 176.094 -0.479 0.000 1.036 191 V CA -0.538 61.634 62.300 -0.214 0.000 0.880 191 V CB 0.577 32.311 31.823 -0.148 0.000 0.991 191 V HN 0.155 nan 8.190 nan 0.000 0.460 192 Y N 3.264 123.293 120.300 -0.452 0.000 2.334 192 Y HA 0.714 5.262 4.550 -0.004 0.000 0.336 192 Y C 0.392 176.126 175.900 -0.278 0.000 0.960 192 Y CA -0.403 57.450 58.100 -0.412 0.000 1.164 192 Y CB 1.838 39.839 38.460 -0.766 0.000 1.155 192 Y HN 0.704 nan 8.280 nan 0.000 0.478 193 A N 2.288 125.133 122.820 0.042 0.000 2.414 193 A HA 0.656 4.974 4.320 -0.004 0.000 0.306 193 A C -1.471 176.078 177.584 -0.059 0.000 1.054 193 A CA -0.705 51.327 52.037 -0.009 0.000 0.724 193 A CB 1.088 20.050 19.000 -0.064 0.000 1.267 193 A HN 0.824 nan 8.150 nan 0.000 0.418 194 c N 2.294 120.746 118.600 -0.247 0.000 2.301 194 c HA 0.677 5.245 4.570 -0.004 0.000 0.323 194 c C -0.210 173.678 174.090 -0.337 0.000 1.265 194 c CA -0.357 55.641 56.329 -0.551 0.000 1.503 194 c CB -0.280 41.769 42.510 -0.767 0.000 2.195 194 c HN 0.902 nan 8.230 nan 0.000 0.477 195 E N 4.684 124.712 120.200 -0.288 0.000 2.133 195 E HA 0.592 4.939 4.350 -0.004 0.000 0.274 195 E C -1.290 175.190 176.600 -0.199 0.000 0.930 195 E CA -0.317 55.965 56.400 -0.196 0.000 0.770 195 E CB 1.431 31.050 29.700 -0.135 0.000 1.104 195 E HN 0.635 nan 8.360 nan 0.000 0.403 196 V N 3.931 123.737 119.914 -0.180 0.000 2.459 196 V HA 0.378 4.496 4.120 -0.004 0.000 0.295 196 V C 0.053 176.071 176.094 -0.126 0.000 1.029 196 V CA -0.633 61.562 62.300 -0.175 0.000 0.874 196 V CB 1.710 33.408 31.823 -0.208 0.000 0.985 196 V HN 0.835 nan 8.190 nan 0.000 0.438 197 T N 1.360 115.850 114.554 -0.106 0.000 2.824 197 T HA 0.777 5.125 4.350 -0.004 0.000 0.282 197 T C -0.966 173.714 174.700 -0.034 0.000 0.993 197 T CA -0.617 61.443 62.100 -0.067 0.000 0.967 197 T CB 1.513 70.341 68.868 -0.067 0.000 0.960 197 T HN 0.903 nan 8.240 nan 0.000 0.441 198 H N 0.787 119.779 119.070 -0.130 0.000 3.064 198 H HA 0.344 4.897 4.556 -0.005 0.000 0.352 198 H C 0.819 176.102 175.328 -0.074 0.000 1.260 198 H CA -0.531 55.438 56.048 -0.132 0.000 1.160 198 H CB 2.211 31.858 29.762 -0.191 0.000 1.879 198 H HN 0.687 nan 8.280 nan 0.000 0.544 199 Q N 2.287 121.692 119.800 -0.659 0.000 2.197 199 Q HA -0.107 4.230 4.340 -0.004 0.000 0.207 199 Q C 1.388 177.320 176.000 -0.114 0.000 0.984 199 Q CA 2.091 57.679 55.803 -0.358 0.000 0.869 199 Q CB -0.339 28.157 28.738 -0.402 0.000 0.906 199 Q HN 0.878 nan 8.270 nan 0.000 0.426 200 G N -0.115 108.748 108.800 0.104 0.000 2.744 200 G HA2 0.080 4.037 3.960 -0.004 0.000 0.211 200 G HA3 0.080 4.037 3.960 -0.004 0.000 0.211 200 G C 0.255 175.233 174.900 0.130 0.000 1.143 200 G CA -0.172 45.061 45.100 0.221 0.000 0.788 200 G HN 0.186 nan 8.290 nan 0.000 0.534 201 L N 1.739 123.020 121.223 0.098 0.000 2.265 201 L HA 0.201 4.539 4.340 -0.004 0.000 0.289 201 L C 1.826 178.698 176.870 0.004 0.000 1.033 201 L CA -0.518 54.343 54.840 0.034 0.000 0.814 201 L CB 1.871 43.938 42.059 0.014 0.000 1.203 201 L HN 0.208 nan 8.230 nan 0.000 0.423 202 S N 1.232 116.931 115.700 -0.001 0.000 2.370 202 S HA -0.099 4.368 4.470 -0.004 0.000 0.226 202 S C 0.810 175.398 174.600 -0.019 0.000 1.033 202 S CA 0.893 59.087 58.200 -0.010 0.000 1.011 202 S CB -0.193 63.002 63.200 -0.008 0.000 0.852 202 S HN 0.700 nan 8.310 nan 0.000 0.457 203 S N 0.507 116.193 115.700 -0.024 0.000 2.627 203 S HA 0.737 5.204 4.470 -0.004 0.000 0.283 203 S C -3.430 171.146 174.600 -0.041 0.000 1.127 203 S CA -1.871 56.310 58.200 -0.032 0.000 0.863 203 S CB 0.962 64.144 63.200 -0.031 0.000 1.121 203 S HN 0.073 nan 8.310 nan 0.000 0.479 204 P HA 0.255 nan 4.420 nan 0.000 0.266 204 P C -1.079 176.177 177.300 -0.073 0.000 1.195 204 P CA -0.313 62.748 63.100 -0.064 0.000 0.768 204 P CB 0.323 31.983 31.700 -0.067 0.000 0.838 205 V N 3.764 123.623 119.914 -0.093 0.000 2.394 205 V HA 0.291 4.409 4.120 -0.004 0.000 0.282 205 V C 0.304 176.324 176.094 -0.124 0.000 1.031 205 V CA -0.020 62.216 62.300 -0.106 0.000 0.881 205 V CB 1.531 33.280 31.823 -0.122 0.000 0.982 205 V HN 0.521 nan 8.190 nan 0.000 0.451 206 T N 5.856 120.343 114.554 -0.111 0.000 2.779 206 T HA 0.465 4.812 4.350 -0.004 0.000 0.280 206 T C -0.382 174.252 174.700 -0.109 0.000 0.987 206 T CA -0.770 61.261 62.100 -0.115 0.000 0.966 206 T CB 0.964 69.777 68.868 -0.091 0.000 0.933 206 T HN 0.402 nan 8.240 nan 0.000 0.442 207 K N 2.555 122.882 120.400 -0.121 0.000 2.244 207 K HA 0.728 5.045 4.320 -0.004 0.000 0.260 207 K C -0.233 176.351 176.600 -0.027 0.000 0.951 207 K CA -0.632 55.605 56.287 -0.084 0.000 0.826 207 K CB 2.012 34.440 32.500 -0.119 0.000 1.108 207 K HN 0.805 nan 8.250 nan 0.000 0.433 208 S N 1.402 117.121 115.700 0.033 0.000 2.638 208 S HA 0.836 5.303 4.470 -0.004 0.000 0.274 208 S C -0.927 173.792 174.600 0.199 0.000 1.157 208 S CA -0.900 57.336 58.200 0.061 0.000 0.826 208 S CB 1.275 64.463 63.200 -0.021 0.000 1.139 208 S HN 0.500 nan 8.310 nan 0.000 0.474 209 F N -0.921 119.113 119.950 0.140 0.000 2.662 209 F HA 0.754 5.278 4.527 -0.005 0.000 0.312 209 F C -1.499 174.409 175.800 0.179 0.000 1.113 209 F CA -1.073 57.009 58.000 0.137 0.000 0.951 209 F CB 1.031 40.115 39.000 0.140 0.000 1.344 209 F HN 0.482 nan 8.300 nan 0.000 0.462 210 N N 1.831 120.724 118.700 0.322 0.000 2.424 210 N HA 0.269 5.006 4.740 -0.004 0.000 0.271 210 N C -0.910 174.825 175.510 0.375 0.000 0.985 210 N CA -0.675 52.509 53.050 0.224 0.000 0.921 210 N CB 2.017 40.585 38.487 0.135 0.000 1.149 210 N HN 0.743 nan 8.380 nan 0.000 0.492 211 R N 0.958 121.663 120.500 0.342 0.000 2.504 211 R HA 0.112 4.450 4.340 -0.004 0.000 0.291 211 R C 0.911 177.314 176.300 0.172 0.000 0.974 211 R CA 1.438 57.707 56.100 0.282 0.000 1.077 211 R CB -0.211 30.084 30.300 -0.009 0.000 0.926 211 R HN 0.853 nan 8.270 nan 0.000 0.407 212 G N 3.333 112.235 108.800 0.170 0.000 2.176 212 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.253 212 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.253 212 G C 0.492 175.449 174.900 0.096 0.000 0.979 212 G CA 0.408 45.573 45.100 0.109 0.000 0.641 212 G HN 0.746 nan 8.290 nan 0.000 0.530 213 E N -0.806 119.467 120.200 0.122 0.000 2.479 213 E HA 0.335 4.682 4.350 -0.004 0.000 0.193 213 E C 0.713 177.361 176.600 0.080 0.000 1.049 213 E CA 0.522 56.981 56.400 0.098 0.000 0.870 213 E CB 0.361 30.127 29.700 0.110 0.000 0.944 213 E HN 0.500 nan 8.360 nan 0.000 0.492 214 C N 0.000 119.343 119.300 0.072 0.000 2.653 214 C HA 0.000 4.457 4.460 -0.004 0.000 0.325 214 C CA 0.000 59.045 59.018 0.046 0.000 1.963 214 C CB 0.000 27.765 27.740 0.041 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568