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 1jhk_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPAS LSASVGETVT ITcRASGNIH NYLAWYQQKQ GKSPQLLVYN DATA SEQUENCE AKTLADGVPS RFSGSGSGTQ YSLKINSLQP EDFGTYYcHH FWSTPWTFGG DATA SEQUENCE GTKLEVKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE 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 0.000 176.375 176.300 0.125 0.000 2.045 1 D CA 0.000 54.073 54.000 0.121 0.000 0.868 1 D CB 0.000 40.858 40.800 0.096 0.000 0.688 2 I N 2.668 123.340 120.570 0.169 0.000 2.304 2 I HA 0.220 4.390 4.170 0.000 0.000 0.291 2 I C 0.044 176.277 176.117 0.192 0.000 1.018 2 I CA -0.680 60.679 61.300 0.098 0.000 1.260 2 I CB 0.869 38.813 38.000 -0.092 0.000 1.390 2 I HN 0.119 nan 8.210 nan 0.000 0.475 3 Q N 6.282 126.162 119.800 0.133 0.000 2.221 3 Q HA 0.558 4.898 4.340 0.000 0.000 0.242 3 Q C -0.576 175.511 176.000 0.145 0.000 0.940 3 Q CA -0.590 55.308 55.803 0.159 0.000 0.896 3 Q CB 2.132 30.942 28.738 0.119 0.000 1.226 3 Q HN 0.447 nan 8.270 nan 0.000 0.463 4 M N 1.330 121.034 119.600 0.173 0.000 2.243 4 M HA 0.342 4.822 4.480 0.000 0.000 0.324 4 M C -0.651 175.735 176.300 0.143 0.000 1.031 4 M CA -0.422 54.970 55.300 0.153 0.000 0.949 4 M CB 1.410 34.114 32.600 0.175 0.000 1.615 4 M HN 0.325 nan 8.290 nan 0.000 0.430 5 T N 3.069 117.698 114.554 0.124 0.000 2.770 5 T HA 0.400 4.750 4.350 0.000 0.000 0.297 5 T C -0.154 174.630 174.700 0.140 0.000 0.997 5 T CA -0.454 61.718 62.100 0.121 0.000 0.949 5 T CB 1.104 70.029 68.868 0.094 0.000 0.941 5 T HN 0.568 nan 8.240 nan 0.000 0.457 6 Q N 2.787 122.681 119.800 0.157 0.000 2.293 6 Q HA 0.621 4.962 4.340 0.000 0.000 0.261 6 Q C -0.773 175.319 176.000 0.153 0.000 0.960 6 Q CA -0.607 55.309 55.803 0.188 0.000 0.882 6 Q CB 0.887 29.761 28.738 0.227 0.000 1.275 6 Q HN 0.774 nan 8.270 nan 0.000 0.445 7 S N 3.417 119.208 115.700 0.150 0.000 2.564 7 S HA 0.734 5.204 4.470 0.000 0.000 0.274 7 S C -2.855 171.800 174.600 0.092 0.000 1.124 7 S CA -1.278 56.986 58.200 0.106 0.000 0.869 7 S CB 2.045 65.295 63.200 0.082 0.000 1.105 7 S HN 0.541 nan 8.310 nan 0.000 0.472 8 P HA 0.433 nan 4.420 nan 0.000 0.279 8 P C 0.531 177.869 177.300 0.063 0.000 1.276 8 P CA -0.517 62.616 63.100 0.055 0.000 0.801 8 P CB 0.993 32.716 31.700 0.038 0.000 1.127 9 A N 0.619 123.472 122.820 0.055 0.000 1.970 9 A HA 0.095 4.415 4.320 0.000 0.000 0.216 9 A C 0.989 178.603 177.584 0.050 0.000 1.170 9 A CA 1.189 53.258 52.037 0.054 0.000 0.645 9 A CB -0.585 18.442 19.000 0.046 0.000 0.816 9 A HN 0.570 nan 8.150 nan 0.000 0.447 10 S N -1.382 114.347 115.700 0.048 0.000 2.542 10 S HA 0.714 5.184 4.470 0.000 0.000 0.293 10 S C -1.380 173.257 174.600 0.061 0.000 1.089 10 S CA -0.429 57.805 58.200 0.057 0.000 0.961 10 S CB 1.835 65.061 63.200 0.042 0.000 1.062 10 S HN 0.318 nan 8.310 nan 0.000 0.483 11 L N 1.660 122.934 121.223 0.085 0.000 2.513 11 L HA 0.648 4.989 4.340 0.000 0.000 0.261 11 L C -1.124 175.828 176.870 0.137 0.000 0.945 11 L CA 0.002 54.891 54.840 0.082 0.000 0.848 11 L CB 2.132 44.218 42.059 0.046 0.000 1.334 11 L HN 0.668 nan 8.230 nan 0.000 0.407 12 S N 2.525 118.307 115.700 0.136 0.000 2.519 12 S HA 1.000 5.470 4.470 0.000 0.000 0.309 12 S C -0.675 174.030 174.600 0.175 0.000 1.100 12 S CA -0.051 58.264 58.200 0.192 0.000 1.059 12 S CB 1.602 64.916 63.200 0.190 0.000 1.008 12 S HN 0.931 nan 8.310 nan 0.000 0.478 13 A N 2.491 125.463 122.820 0.255 0.000 2.583 13 A HA 0.915 5.235 4.320 0.000 0.000 0.289 13 A C -0.769 176.982 177.584 0.278 0.000 1.151 13 A CA -0.681 51.484 52.037 0.213 0.000 0.695 13 A CB 1.439 20.528 19.000 0.148 0.000 1.290 13 A HN 0.598 nan 8.150 nan 0.000 0.419 14 S N -0.904 114.915 115.700 0.198 0.000 2.638 14 S HA 0.576 5.047 4.470 0.000 0.000 0.302 14 S C -0.332 174.399 174.600 0.218 0.000 1.096 14 S CA -0.519 57.775 58.200 0.156 0.000 0.953 14 S CB 1.683 64.911 63.200 0.047 0.000 1.107 14 S HN 0.821 nan 8.310 nan 0.000 0.503 15 V N 2.235 122.260 119.914 0.186 0.000 2.584 15 V HA 0.330 4.450 4.120 0.000 0.000 0.303 15 V C 1.455 177.594 176.094 0.074 0.000 1.035 15 V CA 2.036 64.436 62.300 0.167 0.000 1.172 15 V CB -0.020 31.865 31.823 0.105 0.000 0.896 15 V HN 1.309 nan 8.190 nan 0.000 0.486 16 G N 3.750 112.575 108.800 0.041 0.000 2.259 16 G HA2 -0.163 3.797 3.960 0.000 0.000 0.217 16 G HA3 -0.163 3.797 3.960 0.000 0.000 0.217 16 G C 0.101 174.992 174.900 -0.015 0.000 1.001 16 G CA 0.129 45.231 45.100 0.004 0.000 0.627 16 G HN 0.641 nan 8.290 nan 0.000 0.501 17 E N 0.290 120.487 120.200 -0.005 0.000 2.322 17 E HA 0.613 4.963 4.350 0.000 0.000 0.257 17 E C -0.459 176.098 176.600 -0.071 0.000 1.155 17 E CA -0.180 56.205 56.400 -0.025 0.000 0.936 17 E CB 0.867 30.568 29.700 0.003 0.000 1.130 17 E HN 0.087 nan 8.360 nan 0.000 0.465 18 T N 0.862 115.368 114.554 -0.079 0.000 2.841 18 T HA 0.458 4.809 4.350 0.000 0.000 0.283 18 T C -0.678 173.950 174.700 -0.120 0.000 1.000 18 T CA -0.755 61.273 62.100 -0.121 0.000 0.977 18 T CB 1.179 69.983 68.868 -0.108 0.000 0.979 18 T HN 0.356 nan 8.240 nan 0.000 0.446 19 V N 0.631 120.443 119.914 -0.171 0.000 3.001 19 V HA 0.936 5.056 4.120 0.000 0.000 0.314 19 V C -0.494 175.483 176.094 -0.194 0.000 1.099 19 V CA -0.710 61.493 62.300 -0.162 0.000 0.989 19 V CB 2.167 33.881 31.823 -0.181 0.000 1.040 19 V HN 0.787 nan 8.190 nan 0.000 0.434 20 T N 3.904 118.363 114.554 -0.157 0.000 2.848 20 T HA 0.713 5.063 4.350 0.000 0.000 0.285 20 T C -0.611 174.000 174.700 -0.148 0.000 0.995 20 T CA -0.145 61.857 62.100 -0.164 0.000 0.970 20 T CB 1.236 70.040 68.868 -0.106 0.000 0.976 20 T HN 0.679 nan 8.240 nan 0.000 0.441 21 I N 3.301 123.748 120.570 -0.205 0.000 2.433 21 I HA 0.472 4.643 4.170 0.000 0.000 0.292 21 I C 0.494 176.616 176.117 0.009 0.000 1.001 21 I CA -0.751 60.474 61.300 -0.124 0.000 1.119 21 I CB 2.073 39.933 38.000 -0.233 0.000 1.289 21 I HN 0.651 nan 8.210 nan 0.000 0.438 22 T N 1.869 116.520 114.554 0.162 0.000 2.885 22 T HA 0.648 4.998 4.350 0.000 0.000 0.285 22 T C -0.767 174.160 174.700 0.380 0.000 1.019 22 T CA -0.637 61.628 62.100 0.274 0.000 1.010 22 T CB 1.638 70.598 68.868 0.154 0.000 1.022 22 T HN 0.571 nan 8.240 nan 0.000 0.466 23 c N 1.954 120.806 118.600 0.419 0.000 2.535 23 c HA 0.789 5.359 4.570 0.000 0.000 0.319 23 c C -0.154 174.084 174.090 0.246 0.000 1.171 23 c CA -0.802 55.700 56.329 0.288 0.000 1.394 23 c CB 1.412 44.013 42.510 0.152 0.000 1.990 23 c HN 1.094 nan 8.230 nan 0.000 0.466 24 R N 2.138 122.740 120.500 0.170 0.000 2.534 24 R HA 0.737 5.077 4.340 0.000 0.000 0.301 24 R C -0.570 175.791 176.300 0.102 0.000 0.961 24 R CA -0.174 56.008 56.100 0.136 0.000 0.871 24 R CB 1.416 31.767 30.300 0.084 0.000 1.170 24 R HN 0.870 nan 8.270 nan 0.000 0.446 25 A N 1.845 124.715 122.820 0.084 0.000 2.310 25 A HA 0.229 4.550 4.320 0.000 0.000 0.299 25 A C 0.870 178.446 177.584 -0.013 0.000 1.147 25 A CA -0.325 51.720 52.037 0.013 0.000 0.818 25 A CB 1.043 20.009 19.000 -0.058 0.000 1.096 25 A HN 0.930 nan 8.150 nan 0.000 0.495 26 S N 1.321 117.016 115.700 -0.010 0.000 2.603 26 S HA 0.351 4.821 4.470 0.000 0.000 0.229 26 S C 0.750 175.327 174.600 -0.038 0.000 0.972 26 S CA 0.482 58.678 58.200 -0.006 0.000 0.935 26 S CB -0.418 62.795 63.200 0.021 0.000 0.769 26 S HN 1.775 nan 8.310 nan 0.000 0.536 27 G N 0.525 109.273 108.800 -0.087 0.000 2.673 27 G HA2 0.398 4.359 3.960 0.000 0.000 0.292 27 G HA3 0.398 4.359 3.960 0.000 0.000 0.292 27 G C -1.609 173.144 174.900 -0.245 0.000 1.450 27 G CA -0.985 44.038 45.100 -0.128 0.000 0.837 27 G HN 0.085 nan 8.290 nan 0.000 0.505 28 N N 0.106 118.607 118.700 -0.332 0.000 2.411 28 N HA 0.069 4.809 4.740 0.000 0.000 0.261 28 N C 1.249 176.194 175.510 -0.941 0.000 1.248 28 N CA 0.000 52.693 53.050 -0.595 0.000 0.885 28 N CB 0.558 38.621 38.487 -0.707 0.000 1.062 28 N HN 0.569 nan 8.380 nan 0.000 0.471 29 I N -0.131 119.926 120.570 -0.855 0.000 4.154 29 I HA 0.228 4.398 4.170 0.000 0.000 0.334 29 I C -0.308 175.407 176.117 -0.669 0.000 1.371 29 I CA -0.409 60.361 61.300 -0.883 0.000 1.110 29 I CB -0.137 37.568 38.000 -0.492 0.000 1.085 29 I HN 0.413 nan 8.210 nan 0.000 0.398 30 H N 3.198 121.992 119.070 -0.460 0.000 2.604 30 H HA -0.184 4.372 4.556 0.000 0.000 0.321 30 H C 0.060 175.459 175.328 0.117 0.000 1.132 30 H CA 0.913 56.848 56.048 -0.188 0.000 1.129 30 H CB -1.810 27.732 29.762 -0.366 0.000 1.526 30 H HN 0.786 nan 8.280 nan 0.000 0.415 31 N N -2.739 116.062 118.700 0.167 0.000 2.828 31 N HA -0.237 4.504 4.740 0.000 0.000 0.248 31 N C -0.456 174.959 175.510 -0.158 0.000 1.044 31 N CA 1.231 54.327 53.050 0.076 0.000 0.851 31 N CB -1.488 37.065 38.487 0.109 0.000 1.136 31 N HN 0.494 nan 8.380 nan 0.000 0.572 32 Y N 0.949 120.987 120.300 -0.437 0.000 2.851 32 Y HA 0.444 4.994 4.550 0.001 0.000 0.369 32 Y C 0.572 175.828 175.900 -1.074 0.000 1.226 32 Y CA -0.230 57.304 58.100 -0.944 0.000 1.949 32 Y CB -0.040 37.865 38.460 -0.925 0.000 2.059 32 Y HN 0.169 nan 8.280 nan 0.000 0.420 33 L N 1.125 122.063 121.223 -0.474 0.000 2.381 33 L HA 0.923 5.264 4.340 0.000 0.000 0.268 33 L C -0.805 176.077 176.870 0.020 0.000 0.997 33 L CA -0.816 53.840 54.840 -0.306 0.000 0.818 33 L CB 1.716 43.374 42.059 -0.667 0.000 1.310 33 L HN 0.180 nan 8.230 nan 0.000 0.416 34 A N 3.583 126.433 122.820 0.049 0.000 2.355 34 A HA 0.706 5.026 4.320 0.000 0.000 0.317 34 A C -1.976 175.562 177.584 -0.076 0.000 1.094 34 A CA -0.396 51.674 52.037 0.055 0.000 0.764 34 A CB 0.620 19.673 19.000 0.088 0.000 1.230 34 A HN 0.728 nan 8.150 nan 0.000 0.448 35 W N 1.264 122.591 121.300 0.044 0.000 2.429 35 W HA 0.627 5.287 4.660 0.001 0.000 0.314 35 W C -0.827 175.695 176.519 0.005 0.000 1.062 35 W CA 0.096 57.521 57.345 0.133 0.000 1.211 35 W CB 1.278 30.819 29.460 0.135 0.000 1.305 35 W HN 0.639 nan 8.180 nan 0.000 0.476 36 Y N 1.338 121.933 120.300 0.491 0.000 2.549 36 Y HA 0.389 4.940 4.550 0.000 0.000 0.339 36 Y C 0.023 176.058 175.900 0.226 0.000 1.053 36 Y CA -1.160 57.130 58.100 0.316 0.000 1.105 36 Y CB 2.156 40.794 38.460 0.297 0.000 1.258 36 Y HN 0.292 nan 8.280 nan 0.000 0.478 37 Q N 2.405 122.325 119.800 0.201 0.000 2.356 37 Q HA 0.427 4.767 4.340 0.000 0.000 0.270 37 Q C -1.739 174.252 176.000 -0.015 0.000 1.058 37 Q CA -0.877 54.825 55.803 -0.169 0.000 0.802 37 Q CB 2.179 30.719 28.738 -0.331 0.000 1.303 37 Q HN 0.784 nan 8.270 nan 0.000 0.444 38 Q N 3.164 122.936 119.800 -0.046 0.000 2.305 38 Q HA 0.431 4.771 4.340 0.000 0.000 0.271 38 Q C -1.623 174.380 176.000 0.005 0.000 1.046 38 Q CA -0.720 55.105 55.803 0.035 0.000 0.798 38 Q CB 1.673 30.496 28.738 0.141 0.000 1.286 38 Q HN 0.489 nan 8.270 nan 0.000 0.435 39 K N 3.036 123.445 120.400 0.016 0.000 2.316 39 K HA 0.262 4.583 4.320 0.000 0.000 0.251 39 K C -0.725 175.896 176.600 0.034 0.000 0.934 39 K CA -0.795 55.509 56.287 0.029 0.000 0.802 39 K CB 1.835 34.353 32.500 0.030 0.000 1.171 39 K HN 0.765 nan 8.250 nan 0.000 0.426 40 Q N 0.590 120.415 119.800 0.042 0.000 2.402 40 Q HA -0.280 4.061 4.340 0.000 0.000 0.356 40 Q C 0.744 176.761 176.000 0.028 0.000 1.344 40 Q CA 0.817 56.641 55.803 0.036 0.000 1.062 40 Q CB -1.888 26.866 28.738 0.027 0.000 1.268 40 Q HN 1.180 nan 8.270 nan 0.000 0.383 41 G N -0.628 108.191 108.800 0.031 0.000 2.238 41 G HA2 -0.417 3.543 3.960 0.000 0.000 0.270 41 G HA3 -0.417 3.543 3.960 0.000 0.000 0.270 41 G C 0.440 175.339 174.900 -0.002 0.000 0.977 41 G CA 1.104 46.212 45.100 0.015 0.000 0.639 41 G HN 0.445 nan 8.290 nan 0.000 0.544 42 K N 0.513 120.916 120.400 0.004 0.000 2.181 42 K HA 0.390 4.710 4.320 0.000 0.000 0.239 42 K C 0.865 177.457 176.600 -0.013 0.000 1.073 42 K CA 0.250 56.535 56.287 -0.003 0.000 0.839 42 K CB 0.050 32.553 32.500 0.006 0.000 1.116 42 K HN 0.195 nan 8.250 nan 0.000 0.518 43 S N 1.844 117.536 115.700 -0.013 0.000 2.565 43 S HA 0.154 4.624 4.470 0.000 0.000 0.276 43 S C -2.250 172.352 174.600 0.002 0.000 1.326 43 S CA -1.111 57.077 58.200 -0.021 0.000 1.045 43 S CB 0.634 63.826 63.200 -0.014 0.000 0.918 43 S HN 0.295 nan 8.310 nan 0.000 0.505 44 P HA 0.145 nan 4.420 nan 0.000 0.269 44 P C -0.761 176.647 177.300 0.181 0.000 1.209 44 P CA -0.152 62.992 63.100 0.072 0.000 0.776 44 P CB 0.400 32.062 31.700 -0.063 0.000 0.876 45 Q N 1.849 121.782 119.800 0.221 0.000 2.333 45 Q HA 0.325 4.665 4.340 0.000 0.000 0.268 45 Q C -0.596 175.485 176.000 0.135 0.000 1.007 45 Q CA -1.053 54.841 55.803 0.151 0.000 0.810 45 Q CB 1.845 30.607 28.738 0.040 0.000 1.264 45 Q HN 0.353 nan 8.270 nan 0.000 0.452 46 L N 3.219 124.458 121.223 0.025 0.000 2.499 46 L HA 0.017 4.357 4.340 0.000 0.000 0.273 46 L C 0.150 176.917 176.870 -0.173 0.000 1.195 46 L CA 0.842 55.495 54.840 -0.313 0.000 0.882 46 L CB 0.193 42.078 42.059 -0.292 0.000 1.133 46 L HN 0.750 nan 8.230 nan 0.000 0.483 47 L N 4.668 125.789 121.223 -0.169 0.000 2.435 47 L HA 0.331 4.671 4.340 0.000 0.000 0.195 47 L C -0.254 176.595 176.870 -0.035 0.000 1.072 47 L CA 0.002 54.746 54.840 -0.159 0.000 0.833 47 L CB 0.155 42.082 42.059 -0.220 0.000 1.081 47 L HN 0.399 nan 8.230 nan 0.000 0.485 48 V N -0.530 119.429 119.914 0.076 0.000 2.808 48 V HA 0.365 4.486 4.120 0.000 0.000 0.308 48 V C -1.504 174.701 176.094 0.185 0.000 1.099 48 V CA -0.788 61.593 62.300 0.135 0.000 0.920 48 V CB 1.938 33.890 31.823 0.215 0.000 1.014 48 V HN 0.217 nan 8.190 nan 0.000 0.425 49 Y N 0.946 121.271 120.300 0.041 0.000 2.536 49 Y HA 0.624 5.174 4.550 0.000 0.000 0.347 49 Y C 0.258 176.201 175.900 0.072 0.000 1.000 49 Y CA -1.213 56.911 58.100 0.039 0.000 1.051 49 Y CB 1.364 39.798 38.460 -0.043 0.000 1.259 49 Y HN 0.713 nan 8.280 nan 0.000 0.468 50 N N 1.431 120.256 118.700 0.208 0.000 2.741 50 N HA -0.263 4.477 4.740 0.000 0.000 0.250 50 N C 0.700 176.185 175.510 -0.042 0.000 1.115 50 N CA 0.417 53.468 53.050 0.002 0.000 0.724 50 N CB -0.925 37.529 38.487 -0.056 0.000 1.090 50 N HN 1.386 nan 8.380 nan 0.000 0.558 51 A N -0.549 122.283 122.820 0.019 0.000 2.624 51 A HA -0.370 3.950 4.320 0.000 0.000 0.235 51 A C 1.335 179.019 177.584 0.165 0.000 0.588 51 A CA 2.195 54.308 52.037 0.128 0.000 1.172 51 A CB -1.417 17.693 19.000 0.184 0.000 1.370 51 A HN 0.691 nan 8.150 nan 0.000 0.695 52 K N -1.101 119.319 120.400 0.035 0.000 2.477 52 K HA 0.321 4.641 4.320 0.000 0.000 0.208 52 K C -0.261 176.286 176.600 -0.089 0.000 1.117 52 K CA 0.739 57.031 56.287 0.007 0.000 1.039 52 K CB 0.514 33.021 32.500 0.012 0.000 0.937 52 K HN 0.377 nan 8.250 nan 0.000 0.570 53 T N 2.598 117.008 114.554 -0.239 0.000 2.749 53 T HA 0.348 4.698 4.350 0.000 0.000 0.287 53 T C -0.049 174.445 174.700 -0.344 0.000 0.970 53 T CA -0.622 61.246 62.100 -0.387 0.000 0.980 53 T CB 1.407 69.811 68.868 -0.773 0.000 0.924 53 T HN 0.107 nan 8.240 nan 0.000 0.456 54 L N 2.879 124.019 121.223 -0.138 0.000 2.416 54 L HA 0.420 4.760 4.340 0.000 0.000 0.272 54 L C 1.141 178.047 176.870 0.060 0.000 1.161 54 L CA -0.627 54.199 54.840 -0.023 0.000 0.845 54 L CB 0.411 42.480 42.059 0.018 0.000 1.119 54 L HN 0.747 nan 8.230 nan 0.000 0.464 55 A N 3.308 126.201 122.820 0.122 0.000 2.310 55 A HA 0.043 4.364 4.320 0.000 0.000 0.260 55 A C 0.060 177.702 177.584 0.098 0.000 1.112 55 A CA -0.460 51.690 52.037 0.188 0.000 0.804 55 A CB 0.185 19.241 19.000 0.094 0.000 1.081 55 A HN 0.790 nan 8.150 nan 0.000 0.499 56 D N -0.355 120.090 120.400 0.076 0.000 2.458 56 D HA 0.285 4.925 4.640 0.000 0.000 0.243 56 D C 1.305 177.622 176.300 0.030 0.000 1.146 56 D CA 1.719 55.747 54.000 0.047 0.000 0.877 56 D CB 0.409 41.226 40.800 0.028 0.000 1.176 56 D HN 1.165 nan 8.370 nan 0.000 0.461 57 G N 2.732 111.551 108.800 0.032 0.000 2.184 57 G HA2 -0.264 3.696 3.960 0.000 0.000 0.264 57 G HA3 -0.264 3.696 3.960 0.000 0.000 0.264 57 G C 0.458 175.377 174.900 0.033 0.000 0.975 57 G CA 0.346 45.464 45.100 0.030 0.000 0.642 57 G HN 0.554 nan 8.290 nan 0.000 0.536 58 V N 2.307 122.238 119.914 0.028 0.000 2.508 58 V HA 0.358 4.479 4.120 0.000 0.000 0.281 58 V C -0.982 175.176 176.094 0.106 0.000 1.041 58 V CA -1.127 61.189 62.300 0.026 0.000 1.016 58 V CB 1.044 32.844 31.823 -0.037 0.000 0.984 58 V HN 0.172 nan 8.190 nan 0.000 0.478 59 P HA 0.074 nan 4.420 nan 0.000 0.266 59 P C 0.731 178.155 177.300 0.207 0.000 1.193 59 P CA 0.183 63.400 63.100 0.194 0.000 0.770 59 P CB 0.465 32.306 31.700 0.235 0.000 0.836 60 S N 1.105 116.869 115.700 0.106 0.000 2.555 60 S HA -0.101 4.369 4.470 0.000 0.000 0.230 60 S C 1.438 176.055 174.600 0.028 0.000 0.978 60 S CA 0.498 58.739 58.200 0.069 0.000 0.934 60 S CB -0.501 62.717 63.200 0.030 0.000 0.766 60 S HN 0.509 nan 8.310 nan 0.000 0.533 61 R N -0.212 120.277 120.500 -0.019 0.000 2.307 61 R HA 0.106 4.447 4.340 0.000 0.000 0.199 61 R C -0.409 175.727 176.300 -0.272 0.000 1.000 61 R CA 0.411 56.411 56.100 -0.166 0.000 1.023 61 R CB -0.374 29.778 30.300 -0.246 0.000 0.908 61 R HN 0.210 nan 8.270 nan 0.000 0.473 62 F N 1.895 121.810 119.950 -0.059 0.000 2.404 62 F HA 0.336 4.863 4.527 0.000 0.000 0.339 62 F C 0.378 176.129 175.800 -0.082 0.000 1.105 62 F CA -0.236 57.716 58.000 -0.081 0.000 1.087 62 F CB 1.810 40.786 39.000 -0.040 0.000 1.143 62 F HN 0.066 nan 8.300 nan 0.000 0.491 63 S N 1.494 117.233 115.700 0.064 0.000 2.535 63 S HA 0.811 5.281 4.470 0.000 0.000 0.272 63 S C -0.867 173.708 174.600 -0.041 0.000 1.149 63 S CA -0.814 57.392 58.200 0.010 0.000 0.888 63 S CB 1.341 64.528 63.200 -0.021 0.000 1.110 63 S HN 0.954 nan 8.310 nan 0.000 0.463 64 G N 0.826 109.628 108.800 0.004 0.000 2.453 64 G HA2 0.798 4.758 3.960 0.000 0.000 0.323 64 G HA3 0.798 4.758 3.960 0.000 0.000 0.323 64 G C -0.523 174.433 174.900 0.094 0.000 1.198 64 G CA -0.416 44.713 45.100 0.048 0.000 0.959 64 G HN 1.685 nan 8.290 nan 0.000 0.482 65 S N -0.947 114.841 115.700 0.146 0.000 2.688 65 S HA 0.961 5.431 4.470 0.000 0.000 0.275 65 S C -0.051 174.646 174.600 0.162 0.000 1.175 65 S CA -0.025 58.242 58.200 0.111 0.000 0.818 65 S CB 1.619 64.839 63.200 0.033 0.000 1.157 65 S HN 2.606 nan 8.310 nan 0.000 0.482 66 G N -0.197 108.619 108.800 0.026 0.000 2.423 66 G HA2 0.469 4.429 3.960 0.000 0.000 0.684 66 G HA3 0.469 4.429 3.960 0.000 0.000 0.684 66 G C -0.571 174.128 174.900 -0.335 0.000 1.309 66 G CA 0.200 45.175 45.100 -0.210 0.000 0.950 66 G HN 2.430 nan 8.290 nan 0.000 0.587 67 S N -1.442 113.804 115.700 -0.757 0.000 2.615 67 S HA 0.916 5.386 4.470 0.000 0.000 0.268 67 S C 1.213 175.477 174.600 -0.560 0.000 1.146 67 S CA 0.706 58.624 58.200 -0.470 0.000 0.818 67 S CB 1.142 64.232 63.200 -0.183 0.000 1.111 67 S HN 3.118 nan 8.310 nan 0.000 0.465 68 G N 1.609 110.251 108.800 -0.264 0.000 2.677 68 G HA2 -0.359 3.602 3.960 0.000 0.000 0.321 68 G HA3 -0.359 3.602 3.960 0.000 0.000 0.321 68 G C 0.921 175.705 174.900 -0.192 0.000 1.181 68 G CA 1.826 46.766 45.100 -0.267 0.000 0.965 68 G HN 2.353 nan 8.290 nan 0.000 0.548 69 T N -2.066 112.367 114.554 -0.202 0.000 3.040 69 T HA 0.541 4.892 4.350 0.000 0.000 0.266 69 T C 0.650 175.321 174.700 -0.048 0.000 1.005 69 T CA 1.078 63.148 62.100 -0.051 0.000 0.906 69 T CB 0.635 69.457 68.868 -0.077 0.000 1.082 69 T HN 0.639 nan 8.240 nan 0.000 0.531 70 Q N 0.802 120.394 119.800 -0.347 0.000 2.333 70 Q HA 0.626 4.966 4.340 0.000 0.000 0.268 70 Q C -1.780 173.893 176.000 -0.545 0.000 1.007 70 Q CA -0.789 54.858 55.803 -0.261 0.000 0.810 70 Q CB 1.658 30.295 28.738 -0.167 0.000 1.264 70 Q HN 0.477 nan 8.270 nan 0.000 0.452 71 Y N -0.351 120.006 120.300 0.094 0.000 2.609 71 Y HA 0.669 5.219 4.550 0.000 0.000 0.342 71 Y C -0.125 175.951 175.900 0.294 0.000 1.058 71 Y CA -0.868 57.342 58.100 0.184 0.000 1.055 71 Y CB 2.410 40.997 38.460 0.212 0.000 1.292 71 Y HN 0.612 nan 8.280 nan 0.000 0.476 72 S N 0.897 116.873 115.700 0.461 0.000 2.547 72 S HA 0.698 5.168 4.470 0.000 0.000 0.270 72 S C -2.223 172.351 174.600 -0.043 0.000 1.150 72 S CA -0.815 57.539 58.200 0.257 0.000 0.850 72 S CB 1.890 65.140 63.200 0.083 0.000 1.118 72 S HN 0.701 nan 8.310 nan 0.000 0.461 73 L N 1.564 122.457 121.223 -0.550 0.000 2.313 73 L HA 0.715 5.055 4.340 0.000 0.000 0.283 73 L C -0.504 176.090 176.870 -0.460 0.000 1.013 73 L CA -0.263 54.091 54.840 -0.811 0.000 0.816 73 L CB 1.378 42.448 42.059 -1.648 0.000 1.236 73 L HN 0.913 nan 8.230 nan 0.000 0.419 74 K N 5.977 126.197 120.400 -0.300 0.000 2.206 74 K HA 0.631 4.951 4.320 0.000 0.000 0.264 74 K C -1.478 174.950 176.600 -0.287 0.000 0.967 74 K CA -0.566 55.571 56.287 -0.249 0.000 0.844 74 K CB 1.046 33.446 32.500 -0.167 0.000 1.099 74 K HN 0.734 nan 8.250 nan 0.000 0.441 75 I N 4.020 124.378 120.570 -0.354 0.000 2.410 75 I HA 0.229 4.399 4.170 0.000 0.000 0.286 75 I C -0.891 175.007 176.117 -0.365 0.000 1.009 75 I CA -1.134 59.866 61.300 -0.499 0.000 1.111 75 I CB 1.672 39.287 38.000 -0.642 0.000 1.262 75 I HN 0.668 nan 8.210 nan 0.000 0.443 76 N N 2.519 121.025 118.700 -0.323 0.000 2.319 76 N HA 0.469 5.210 4.740 0.000 0.000 0.305 76 N C -0.460 174.930 175.510 -0.200 0.000 1.103 76 N CA -0.713 52.207 53.050 -0.216 0.000 0.815 76 N CB 1.836 40.230 38.487 -0.156 0.000 1.288 76 N HN 0.452 nan 8.380 nan 0.000 0.493 77 S N -0.177 115.439 115.700 -0.140 0.000 3.667 77 S HA -0.162 4.308 4.470 0.000 0.000 0.405 77 S C -0.083 174.443 174.600 -0.123 0.000 0.913 77 S CA -0.142 57.997 58.200 -0.102 0.000 1.288 77 S CB -1.823 61.327 63.200 -0.084 0.000 0.905 77 S HN 0.588 nan 8.310 nan 0.000 0.550 78 L N 1.470 122.612 121.223 -0.136 0.000 2.578 78 L HA -0.016 4.324 4.340 0.000 0.000 0.279 78 L C 1.123 177.976 176.870 -0.028 0.000 1.227 78 L CA 0.639 55.382 54.840 -0.162 0.000 0.900 78 L CB 0.240 42.181 42.059 -0.197 0.000 1.144 78 L HN 0.448 nan 8.230 nan 0.000 0.496 79 Q N 5.540 125.323 119.800 -0.027 0.000 2.215 79 Q HA 0.267 4.607 4.340 0.000 0.000 0.256 79 Q C -1.499 174.625 176.000 0.207 0.000 0.972 79 Q CA -1.887 53.960 55.803 0.073 0.000 0.889 79 Q CB 1.346 30.115 28.738 0.051 0.000 1.281 79 Q HN 0.347 nan 8.270 nan 0.000 0.456 80 P HA -0.184 nan 4.420 nan 0.000 0.221 80 P C 0.670 178.167 177.300 0.329 0.000 1.145 80 P CA 1.356 64.640 63.100 0.307 0.000 0.795 80 P CB 0.359 32.133 31.700 0.124 0.000 0.775 81 E N -0.339 119.989 120.200 0.214 0.000 2.489 81 E HA -0.077 4.273 4.350 0.000 0.000 0.193 81 E C 0.611 177.332 176.600 0.203 0.000 1.057 81 E CA 0.442 56.953 56.400 0.185 0.000 0.866 81 E CB -0.665 29.113 29.700 0.130 0.000 0.916 81 E HN 0.172 nan 8.360 nan 0.000 0.500 82 D N 0.520 121.026 120.400 0.178 0.000 2.347 82 D HA 0.036 4.676 4.640 0.000 0.000 0.213 82 D C -0.250 176.077 176.300 0.046 0.000 0.985 82 D CA 0.263 54.335 54.000 0.120 0.000 0.879 82 D CB -0.191 40.544 40.800 -0.109 0.000 0.919 82 D HN 0.137 nan 8.370 nan 0.000 0.526 83 F N 0.550 120.604 119.950 0.175 0.000 2.438 83 F HA 0.494 5.021 4.527 0.000 0.000 0.356 83 F C 1.443 177.326 175.800 0.137 0.000 1.099 83 F CA 0.124 58.225 58.000 0.168 0.000 1.185 83 F CB 1.394 40.452 39.000 0.097 0.000 1.115 83 F HN -0.114 nan 8.300 nan 0.000 0.526 84 G N 1.457 110.427 108.800 0.284 0.000 2.356 84 G HA2 0.351 4.311 3.960 0.000 0.000 0.281 84 G HA3 0.351 4.311 3.960 0.000 0.000 0.281 84 G C -1.407 173.560 174.900 0.112 0.000 1.246 84 G CA -0.829 44.353 45.100 0.137 0.000 0.889 84 G HN 0.444 nan 8.290 nan 0.000 0.486 85 T N 0.299 114.840 114.554 -0.023 0.000 2.895 85 T HA 0.692 5.042 4.350 0.000 0.000 0.283 85 T C -1.382 173.175 174.700 -0.239 0.000 1.014 85 T CA 0.088 62.160 62.100 -0.047 0.000 1.037 85 T CB 1.235 70.061 68.868 -0.070 0.000 1.006 85 T HN 0.349 nan 8.240 nan 0.000 0.468 86 Y N 0.626 120.851 120.300 -0.125 0.000 2.524 86 Y HA 0.636 5.186 4.550 0.000 0.000 0.344 86 Y C -0.776 175.077 175.900 -0.079 0.000 1.012 86 Y CA -1.036 57.094 58.100 0.051 0.000 1.068 86 Y CB 1.633 40.187 38.460 0.156 0.000 1.249 86 Y HN 0.591 nan 8.280 nan 0.000 0.468 87 Y N 0.442 121.078 120.300 0.559 0.000 2.504 87 Y HA 0.532 5.082 4.550 0.000 0.000 0.344 87 Y C -0.439 175.734 175.900 0.454 0.000 1.023 87 Y CA -1.417 56.967 58.100 0.473 0.000 1.020 87 Y CB 1.642 40.327 38.460 0.375 0.000 1.282 87 Y HN 0.782 nan 8.280 nan 0.000 0.454 88 c N 0.856 119.634 118.600 0.297 0.000 2.391 88 c HA 0.754 5.325 4.570 0.000 0.000 0.339 88 c C -0.612 173.520 174.090 0.069 0.000 1.205 88 c CA -0.514 55.642 56.329 -0.288 0.000 1.937 88 c CB 0.945 42.876 42.510 -0.964 0.000 2.341 88 c HN 1.047 nan 8.230 nan 0.000 0.516 89 H N 1.734 120.703 119.070 -0.168 0.000 3.181 89 H HA 0.365 4.921 4.556 0.000 0.000 0.331 89 H C -0.855 174.409 175.328 -0.106 0.000 0.988 89 H CA -0.220 55.664 56.048 -0.273 0.000 1.449 89 H CB 0.868 30.365 29.762 -0.441 0.000 1.749 89 H HN 1.076 nan 8.280 nan 0.000 0.501 90 H N 3.616 122.547 119.070 -0.231 0.000 2.508 90 H HA 0.313 4.869 4.556 0.000 0.000 0.358 90 H C -0.774 174.372 175.328 -0.303 0.000 1.212 90 H CA -0.665 55.222 56.048 -0.267 0.000 1.356 90 H CB 0.613 30.237 29.762 -0.230 0.000 1.525 90 H HN 0.428 nan 8.280 nan 0.000 0.578 91 F N 0.491 120.230 119.950 -0.353 0.000 2.538 91 F HA 0.179 4.706 4.527 0.000 0.000 0.390 91 F C 0.361 175.915 175.800 -0.410 0.000 1.448 91 F CA -1.301 56.099 58.000 -1.001 0.000 1.115 91 F CB -0.744 37.321 39.000 -1.557 0.000 1.268 91 F HN 0.669 nan 8.300 nan 0.000 0.515 92 W N 2.288 123.450 121.300 -0.230 0.000 2.480 92 W HA 0.301 4.961 4.660 0.000 0.000 0.299 92 W C -0.433 175.992 176.519 -0.156 0.000 1.187 92 W CA 1.340 58.427 57.345 -0.430 0.000 1.347 92 W CB 0.223 29.433 29.460 -0.417 0.000 1.121 92 W HN 0.266 nan 8.180 nan 0.000 0.533 93 S N 0.145 115.834 115.700 -0.019 0.000 2.541 93 S HA 0.369 4.839 4.470 0.000 0.000 0.271 93 S C -0.752 174.068 174.600 0.366 0.000 1.133 93 S CA -0.584 57.600 58.200 -0.026 0.000 0.876 93 S CB 1.840 64.963 63.200 -0.129 0.000 1.105 93 S HN -0.057 nan 8.310 nan 0.000 0.470 94 T N 4.726 119.434 114.554 0.258 0.000 2.916 94 T HA 0.390 4.740 4.350 0.000 0.000 0.303 94 T C -2.089 172.689 174.700 0.130 0.000 1.025 94 T CA -0.276 61.907 62.100 0.139 0.000 1.142 94 T CB 0.006 68.851 68.868 -0.039 0.000 0.947 94 T HN 0.654 nan 8.240 nan 0.000 0.544 95 P HA 0.233 nan 4.420 nan 0.000 0.288 95 P C -0.881 176.520 177.300 0.167 0.000 1.267 95 P CA -0.768 62.361 63.100 0.049 0.000 0.815 95 P CB 0.751 32.473 31.700 0.036 0.000 0.989 96 W N 2.829 124.058 121.300 -0.119 0.000 2.581 96 W HA 0.151 4.812 4.660 0.001 0.000 0.359 96 W C 0.814 177.151 176.519 -0.303 0.000 1.167 96 W CA -0.407 56.676 57.345 -0.437 0.000 1.517 96 W CB -1.123 28.129 29.460 -0.346 0.000 1.519 96 W HN 0.261 nan 8.180 nan 0.000 0.431 97 T N -0.071 114.350 114.554 -0.221 0.000 2.909 97 T HA 0.590 4.940 4.350 0.000 0.000 0.289 97 T C -0.264 174.506 174.700 0.116 0.000 1.005 97 T CA -0.500 61.649 62.100 0.082 0.000 1.084 97 T CB 1.226 70.210 68.868 0.194 0.000 0.975 97 T HN 0.015 nan 8.240 nan 0.000 0.509 98 F N 0.476 120.533 119.950 0.179 0.000 2.403 98 F HA 0.615 5.142 4.527 0.000 0.000 0.326 98 F C 1.378 177.281 175.800 0.172 0.000 1.081 98 F CA -0.469 57.620 58.000 0.149 0.000 1.041 98 F CB 0.921 39.897 39.000 -0.040 0.000 1.234 98 F HN 0.945 nan 8.300 nan 0.000 0.503 99 G N -0.027 109.021 108.800 0.414 0.000 2.599 99 G HA2 0.374 4.334 3.960 0.000 0.000 0.264 99 G HA3 0.374 4.334 3.960 0.000 0.000 0.264 99 G C 0.974 176.101 174.900 0.378 0.000 1.200 99 G CA -0.284 45.010 45.100 0.322 0.000 0.896 99 G HN 0.925 nan 8.290 nan 0.000 0.536 100 G N -1.178 107.786 108.800 0.273 0.000 2.559 100 G HA2 0.443 4.403 3.960 0.000 0.000 0.216 100 G HA3 0.443 4.403 3.960 0.000 0.000 0.216 100 G C 1.026 176.081 174.900 0.259 0.000 1.126 100 G CA 1.008 46.257 45.100 0.247 0.000 0.778 100 G HN 2.000 nan 8.290 nan 0.000 0.543 101 G N -2.183 106.737 108.800 0.200 0.000 2.663 101 G HA2 0.192 4.152 3.960 0.000 0.000 0.686 101 G HA3 0.192 4.152 3.960 0.000 0.000 0.686 101 G C -0.626 174.236 174.900 -0.064 0.000 1.246 101 G CA -0.355 44.639 45.100 -0.177 0.000 0.795 101 G HN 0.675 nan 8.290 nan 0.000 0.627 102 T N 0.987 115.483 114.554 -0.096 0.000 2.949 102 T HA 0.517 4.867 4.350 0.000 0.000 0.300 102 T C -0.033 174.705 174.700 0.063 0.000 0.988 102 T CA -0.586 61.537 62.100 0.038 0.000 0.993 102 T CB 1.621 70.552 68.868 0.105 0.000 0.984 102 T HN 0.757 nan 8.240 nan 0.000 0.442 103 K N 3.427 123.870 120.400 0.071 0.000 2.267 103 K HA 0.499 4.819 4.320 0.000 0.000 0.282 103 K C -0.715 175.985 176.600 0.166 0.000 1.078 103 K CA -0.758 55.599 56.287 0.116 0.000 0.903 103 K CB 0.268 32.828 32.500 0.100 0.000 1.111 103 K HN 0.339 nan 8.250 nan 0.000 0.475 104 L N 5.121 126.484 121.223 0.233 0.000 2.259 104 L HA 0.326 4.667 4.340 0.000 0.000 0.288 104 L C -0.961 176.157 176.870 0.413 0.000 1.051 104 L CA 0.314 55.304 54.840 0.250 0.000 0.824 104 L CB 0.560 42.722 42.059 0.172 0.000 1.206 104 L HN 0.708 nan 8.230 nan 0.000 0.429 105 E N 3.395 123.833 120.200 0.397 0.000 2.222 105 E HA 0.450 4.800 4.350 0.000 0.000 0.267 105 E C -0.881 175.894 176.600 0.292 0.000 0.963 105 E CA -1.226 55.402 56.400 0.381 0.000 0.837 105 E CB 2.124 32.022 29.700 0.330 0.000 1.183 105 E HN 0.325 nan 8.360 nan 0.000 0.403 106 V N 1.952 121.788 119.914 -0.129 0.000 2.614 106 V HA 0.052 4.172 4.120 0.000 0.000 0.291 106 V C 0.261 176.259 176.094 -0.160 0.000 1.049 106 V CA -0.046 61.967 62.300 -0.479 0.000 1.038 106 V CB 0.575 31.958 31.823 -0.733 0.000 0.980 106 V HN 0.560 nan 8.190 nan 0.000 0.481 107 K N 6.124 126.453 120.400 -0.119 0.000 2.213 107 K HA 0.646 4.966 4.320 0.000 0.000 0.270 107 K C -0.068 176.375 176.600 -0.261 0.000 1.002 107 K CA -0.685 55.565 56.287 -0.062 0.000 0.868 107 K CB 0.831 33.378 32.500 0.079 0.000 1.093 107 K HN 0.881 nan 8.250 nan 0.000 0.454 108 R N 1.936 122.115 120.500 -0.535 0.000 2.906 108 R HA 0.669 5.009 4.340 0.000 0.000 0.258 108 R C -1.065 175.082 176.300 -0.255 0.000 1.156 108 R CA -1.151 54.692 56.100 -0.428 0.000 0.996 108 R CB 0.509 30.484 30.300 -0.540 0.000 1.259 108 R HN 0.450 nan 8.270 nan 0.000 0.462 109 A N 0.741 123.494 122.820 -0.112 0.000 2.366 109 A HA 0.228 4.549 4.320 0.000 0.000 0.249 109 A C -0.611 177.087 177.584 0.190 0.000 1.084 109 A CA -0.261 51.803 52.037 0.046 0.000 0.794 109 A CB -0.108 18.910 19.000 0.030 0.000 1.034 109 A HN 0.652 nan 8.150 nan 0.000 0.491 110 D N 0.098 120.651 120.400 0.254 0.000 2.423 110 D HA 0.465 5.106 4.640 0.000 0.000 0.238 110 D C 0.018 176.482 176.300 0.273 0.000 1.142 110 D CA 1.512 55.712 54.000 0.333 0.000 0.884 110 D CB 0.924 41.860 40.800 0.226 0.000 1.199 110 D HN 0.774 nan 8.370 nan 0.000 0.438 111 A N 1.051 124.074 122.820 0.338 0.000 2.429 111 A HA 0.660 4.980 4.320 0.000 0.000 0.289 111 A C -0.527 177.166 177.584 0.182 0.000 1.043 111 A CA -0.665 51.508 52.037 0.227 0.000 0.722 111 A CB 1.258 20.376 19.000 0.197 0.000 1.243 111 A HN 0.542 nan 8.150 nan 0.000 0.415 112 A N 4.123 127.004 122.820 0.103 0.000 2.371 112 A HA 0.744 5.065 4.320 0.000 0.000 0.257 112 A C -2.122 175.446 177.584 -0.026 0.000 1.089 112 A CA -1.289 50.737 52.037 -0.018 0.000 0.794 112 A CB -0.265 18.756 19.000 0.036 0.000 1.029 112 A HN 0.615 nan 8.150 nan 0.000 0.488 113 P HA 0.156 nan 4.420 nan 0.000 0.272 113 P C -0.488 176.835 177.300 0.038 0.000 1.223 113 P CA 0.096 63.217 63.100 0.036 0.000 0.784 113 P CB 0.585 32.193 31.700 -0.153 0.000 0.923 114 T N 1.889 116.499 114.554 0.094 0.000 2.781 114 T HA 0.280 4.630 4.350 0.000 0.000 0.305 114 T C 0.146 174.893 174.700 0.079 0.000 1.001 114 T CA -0.338 61.804 62.100 0.070 0.000 0.950 114 T CB 0.079 68.994 68.868 0.079 0.000 0.955 114 T HN 0.085 nan 8.240 nan 0.000 0.471 115 V N 3.654 123.587 119.914 0.030 0.000 2.546 115 V HA 0.531 4.651 4.120 0.000 0.000 0.284 115 V C 0.307 176.386 176.094 -0.023 0.000 1.050 115 V CA -0.504 61.802 62.300 0.010 0.000 0.981 115 V CB 1.435 33.229 31.823 -0.048 0.000 0.990 115 V HN 0.879 nan 8.190 nan 0.000 0.474 116 S N 4.824 120.498 115.700 -0.043 0.000 2.571 116 S HA 0.655 5.125 4.470 0.000 0.000 0.284 116 S C -0.686 173.636 174.600 -0.463 0.000 1.128 116 S CA -0.396 57.647 58.200 -0.262 0.000 0.970 116 S CB 1.788 64.871 63.200 -0.195 0.000 1.039 116 S HN 0.691 nan 8.310 nan 0.000 0.485 117 I N 3.001 123.238 120.570 -0.555 0.000 2.474 117 I HA 0.636 4.807 4.170 0.000 0.000 0.294 117 I C -1.892 173.858 176.117 -0.613 0.000 1.005 117 I CA -1.078 60.006 61.300 -0.360 0.000 1.113 117 I CB 0.848 38.856 38.000 0.014 0.000 1.289 117 I HN 0.551 nan 8.210 nan 0.000 0.436 118 F N 7.455 127.340 119.950 -0.108 0.000 2.460 118 F HA 0.541 5.068 4.527 0.000 0.000 0.341 118 F C -2.258 173.346 175.800 -0.326 0.000 1.130 118 F CA -2.268 55.587 58.000 -0.242 0.000 0.962 118 F CB 1.136 39.976 39.000 -0.265 0.000 1.171 118 F HN 0.272 nan 8.300 nan 0.000 0.436 119 P HA 0.163 nan 4.420 nan 0.000 0.271 119 P C -2.545 174.554 177.300 -0.335 0.000 1.244 119 P CA -1.006 61.691 63.100 -0.672 0.000 0.793 119 P CB 0.093 31.241 31.700 -0.920 0.000 0.984 120 P HA 0.041 nan 4.420 nan 0.000 0.269 120 P C -0.106 177.055 177.300 -0.231 0.000 1.209 120 P CA 0.166 63.052 63.100 -0.356 0.000 0.776 120 P CB 0.227 31.572 31.700 -0.592 0.000 0.876 121 S N 0.688 116.285 115.700 -0.172 0.000 2.624 121 S HA 0.166 4.636 4.470 0.000 0.000 0.263 121 S C 1.268 175.812 174.600 -0.093 0.000 1.287 121 S CA -0.214 57.915 58.200 -0.119 0.000 0.990 121 S CB 0.523 63.660 63.200 -0.103 0.000 0.950 121 S HN 0.306 nan 8.310 nan 0.000 0.561 122 S N 0.485 116.147 115.700 -0.063 0.000 2.348 122 S HA -0.135 4.335 4.470 0.000 0.000 0.221 122 S C 1.794 176.370 174.600 -0.041 0.000 1.033 122 S CA 1.340 59.516 58.200 -0.040 0.000 1.010 122 S CB -0.712 62.472 63.200 -0.027 0.000 0.891 122 S HN 0.867 nan 8.310 nan 0.000 0.442 123 E N 0.944 121.117 120.200 -0.045 0.000 2.065 123 E HA -0.305 4.045 4.350 0.000 0.000 0.201 123 E C 2.303 178.875 176.600 -0.047 0.000 1.016 123 E CA 1.592 57.967 56.400 -0.041 0.000 0.818 123 E CB -0.173 29.502 29.700 -0.043 0.000 0.749 123 E HN 0.578 nan 8.360 nan 0.000 0.453 124 Q N 0.243 120.004 119.800 -0.065 0.000 2.084 124 Q HA -0.172 4.169 4.340 0.000 0.000 0.202 124 Q C 2.388 178.348 176.000 -0.067 0.000 0.978 124 Q CA 1.295 57.055 55.803 -0.072 0.000 0.844 124 Q CB -0.102 28.576 28.738 -0.101 0.000 0.898 124 Q HN 0.355 nan 8.270 nan 0.000 0.426 125 L N 0.147 121.327 121.223 -0.072 0.000 2.079 125 L HA -0.193 4.147 4.340 0.000 0.000 0.210 125 L C 2.468 179.328 176.870 -0.017 0.000 1.081 125 L CA 1.535 56.348 54.840 -0.045 0.000 0.752 125 L CB -0.551 41.493 42.059 -0.024 0.000 0.896 125 L HN 0.320 nan 8.230 nan 0.000 0.433 126 T N -0.963 113.580 114.554 -0.019 0.000 2.759 126 T HA -0.174 4.176 4.350 0.000 0.000 0.269 126 T C 1.915 176.608 174.700 -0.012 0.000 1.042 126 T CA 1.697 63.790 62.100 -0.011 0.000 1.140 126 T CB -0.191 68.668 68.868 -0.014 0.000 0.864 126 T HN 0.519 nan 8.240 nan 0.000 0.455 127 S N 0.046 115.734 115.700 -0.020 0.000 2.603 127 S HA 0.329 4.799 4.470 0.000 0.000 0.220 127 S C 1.731 176.321 174.600 -0.016 0.000 0.967 127 S CA 0.719 58.907 58.200 -0.019 0.000 0.920 127 S CB -0.224 62.961 63.200 -0.026 0.000 0.773 127 S HN 0.721 nan 8.310 nan 0.000 0.529 128 G N -0.413 108.379 108.800 -0.013 0.000 2.175 128 G HA2 -0.075 3.885 3.960 0.000 0.000 0.244 128 G HA3 -0.075 3.885 3.960 0.000 0.000 0.244 128 G C 0.348 175.240 174.900 -0.013 0.000 0.982 128 G CA -0.205 44.892 45.100 -0.006 0.000 0.641 128 G HN 1.129 nan 8.290 nan 0.000 0.527 129 G N -0.909 107.870 108.800 -0.035 0.000 2.509 129 G HA2 0.858 4.818 3.960 0.000 0.000 0.328 129 G HA3 0.858 4.818 3.960 0.000 0.000 0.328 129 G C -0.264 174.574 174.900 -0.103 0.000 1.194 129 G CA -0.112 44.954 45.100 -0.056 0.000 0.967 129 G HN 1.703 nan 8.290 nan 0.000 0.488 130 A N 0.442 123.177 122.820 -0.143 0.000 2.741 130 A HA 0.624 4.944 4.320 0.000 0.000 0.298 130 A C -0.346 177.071 177.584 -0.278 0.000 1.153 130 A CA -0.429 51.432 52.037 -0.293 0.000 0.816 130 A CB 0.706 19.483 19.000 -0.373 0.000 1.396 130 A HN 0.678 nan 8.150 nan 0.000 0.407 131 S N 1.035 116.585 115.700 -0.250 0.000 2.429 131 S HA 0.518 4.989 4.470 0.000 0.000 0.302 131 S C 0.030 174.500 174.600 -0.216 0.000 1.115 131 S CA -0.455 57.623 58.200 -0.203 0.000 1.095 131 S CB 1.318 64.435 63.200 -0.139 0.000 0.987 131 S HN 0.612 nan 8.310 nan 0.000 0.474 132 V N 4.569 124.355 119.914 -0.214 0.000 2.383 132 V HA 0.372 4.492 4.120 0.000 0.000 0.275 132 V C 0.056 176.200 176.094 0.085 0.000 1.036 132 V CA -0.604 61.649 62.300 -0.078 0.000 0.889 132 V CB 1.172 32.971 31.823 -0.039 0.000 0.985 132 V HN 0.638 nan 8.190 nan 0.000 0.459 133 V N 4.136 124.154 119.914 0.174 0.000 2.612 133 V HA 0.496 4.616 4.120 0.000 0.000 0.301 133 V C -0.075 176.186 176.094 0.279 0.000 1.046 133 V CA -0.429 61.994 62.300 0.205 0.000 0.946 133 V CB 1.829 33.632 31.823 -0.032 0.000 1.003 133 V HN 1.013 nan 8.190 nan 0.000 0.459 134 c N 5.679 124.422 118.600 0.238 0.000 2.482 134 c HA 0.752 5.322 4.570 0.000 0.000 0.317 134 c C -1.234 172.973 174.090 0.194 0.000 1.197 134 c CA -0.608 55.770 56.329 0.082 0.000 1.432 134 c CB 0.521 42.972 42.510 -0.099 0.000 2.062 134 c HN 0.655 nan 8.230 nan 0.000 0.471 135 F N 5.692 125.735 119.950 0.155 0.000 2.458 135 F HA 0.684 5.211 4.527 0.000 0.000 0.336 135 F C -0.212 175.641 175.800 0.088 0.000 1.114 135 F CA -1.272 56.820 58.000 0.153 0.000 0.987 135 F CB 1.671 40.814 39.000 0.238 0.000 1.130 135 F HN 0.281 nan 8.300 nan 0.000 0.458 136 L N 4.996 126.406 121.223 0.311 0.000 2.356 136 L HA 0.388 4.728 4.340 0.000 0.000 0.264 136 L C -0.302 176.793 176.870 0.375 0.000 1.029 136 L CA -0.409 54.570 54.840 0.233 0.000 0.897 136 L CB 0.138 42.261 42.059 0.108 0.000 1.256 136 L HN 0.378 nan 8.230 nan 0.000 0.444 137 N N 1.542 120.407 118.700 0.275 0.000 2.489 137 N HA 0.291 5.031 4.740 0.000 0.000 0.284 137 N C 0.010 175.632 175.510 0.186 0.000 1.158 137 N CA -0.723 52.438 53.050 0.185 0.000 0.965 137 N CB 0.734 39.270 38.487 0.082 0.000 1.195 137 N HN 0.341 nan 8.380 nan 0.000 0.506 138 N N -0.427 118.290 118.700 0.029 0.000 2.686 138 N HA -0.224 4.517 4.740 0.000 0.000 0.261 138 N C -1.160 174.388 175.510 0.063 0.000 1.001 138 N CA 0.662 53.699 53.050 -0.022 0.000 0.764 138 N CB -1.514 36.975 38.487 0.002 0.000 0.898 138 N HN 0.453 nan 8.380 nan 0.000 0.544 139 F N -2.082 117.909 119.950 0.068 0.000 2.594 139 F HA 0.857 5.384 4.527 0.000 0.000 0.335 139 F C -0.219 175.739 175.800 0.264 0.000 1.058 139 F CA -1.513 56.506 58.000 0.032 0.000 0.981 139 F CB 1.295 40.154 39.000 -0.235 0.000 1.289 139 F HN 0.016 nan 8.300 nan 0.000 0.490 140 Y N 1.480 122.030 120.300 0.417 0.000 2.474 140 Y HA 0.435 4.985 4.550 0.000 0.000 0.326 140 Y C -2.985 173.222 175.900 0.512 0.000 1.160 140 Y CA -2.206 56.152 58.100 0.430 0.000 1.056 140 Y CB 2.201 40.800 38.460 0.231 0.000 1.330 140 Y HN 0.536 nan 8.280 nan 0.000 0.447 141 P HA 0.088 nan 4.420 nan 0.000 0.274 141 P C -0.336 176.901 177.300 -0.105 0.000 1.260 141 P CA -0.035 62.558 63.100 -0.845 0.000 0.793 141 P CB 0.982 32.300 31.700 -0.637 0.000 1.048 142 K N -0.613 119.558 120.400 -0.382 0.000 2.362 142 K HA -0.020 4.300 4.320 0.000 0.000 0.200 142 K C 0.042 176.661 176.600 0.031 0.000 1.046 142 K CA 0.741 56.829 56.287 -0.332 0.000 0.952 142 K CB -0.454 31.334 32.500 -1.186 0.000 0.753 142 K HN 0.285 nan 8.250 nan 0.000 0.466 143 D N 1.782 122.140 120.400 -0.069 0.000 2.450 143 D HA 0.145 4.785 4.640 0.000 0.000 0.247 143 D C -0.284 176.024 176.300 0.014 0.000 1.162 143 D CA 0.626 54.585 54.000 -0.067 0.000 0.879 143 D CB 1.003 41.722 40.800 -0.135 0.000 1.163 143 D HN 0.262 nan 8.370 nan 0.000 0.472 144 I N 1.727 122.312 120.570 0.025 0.000 2.828 144 I HA 0.149 4.319 4.170 0.000 0.000 0.295 144 I C -1.780 174.369 176.117 0.053 0.000 1.459 144 I CA -0.709 60.593 61.300 0.003 0.000 1.015 144 I CB 2.077 39.962 38.000 -0.193 0.000 1.345 144 I HN 0.161 nan 8.210 nan 0.000 0.449 145 N N 5.270 123.982 118.700 0.020 0.000 2.238 145 N HA 0.628 5.368 4.740 0.000 0.000 0.302 145 N C -1.470 174.051 175.510 0.019 0.000 1.072 145 N CA -0.399 52.684 53.050 0.056 0.000 0.792 145 N CB 2.914 41.421 38.487 0.033 0.000 1.425 145 N HN 0.206 nan 8.380 nan 0.000 0.478 146 V N 1.061 121.004 119.914 0.047 0.000 2.628 146 V HA 0.500 4.620 4.120 0.000 0.000 0.306 146 V C -0.066 176.023 176.094 -0.008 0.000 1.045 146 V CA -0.733 61.551 62.300 -0.027 0.000 0.905 146 V CB 2.209 34.010 31.823 -0.036 0.000 0.997 146 V HN 0.585 nan 8.190 nan 0.000 0.436 147 K N 2.978 123.323 120.400 -0.092 0.000 2.507 147 K HA 0.454 4.774 4.320 0.000 0.000 0.251 147 K C -1.887 174.658 176.600 -0.091 0.000 0.943 147 K CA -0.544 55.733 56.287 -0.016 0.000 0.794 147 K CB 1.616 34.113 32.500 -0.005 0.000 1.188 147 K HN 0.602 nan 8.250 nan 0.000 0.428 148 W N 2.915 124.223 121.300 0.013 0.000 2.448 148 W HA 0.445 5.106 4.660 0.000 0.000 0.339 148 W C -0.176 176.327 176.519 -0.026 0.000 1.124 148 W CA -0.395 56.956 57.345 0.011 0.000 1.262 148 W CB 1.346 30.828 29.460 0.037 0.000 1.251 148 W HN 0.278 nan 8.180 nan 0.000 0.597 149 K N 3.009 123.542 120.400 0.221 0.000 2.482 149 K HA 0.515 4.835 4.320 0.000 0.000 0.251 149 K C -1.242 175.320 176.600 -0.062 0.000 0.936 149 K CA -0.723 55.588 56.287 0.041 0.000 0.791 149 K CB 1.968 34.452 32.500 -0.026 0.000 1.213 149 K HN 0.328 nan 8.250 nan 0.000 0.428 150 I N 2.703 123.151 120.570 -0.205 0.000 2.382 150 I HA 0.143 4.313 4.170 0.000 0.000 0.286 150 I C -0.460 175.392 176.117 -0.443 0.000 1.002 150 I CA -0.547 60.460 61.300 -0.489 0.000 1.135 150 I CB 1.603 39.255 38.000 -0.581 0.000 1.288 150 I HN 0.676 nan 8.210 nan 0.000 0.448 151 D N 5.548 125.704 120.400 -0.408 0.000 2.686 151 D HA -0.190 4.450 4.640 0.000 0.000 0.235 151 D C 1.174 177.368 176.300 -0.177 0.000 1.160 151 D CA 1.512 55.361 54.000 -0.252 0.000 0.645 151 D CB -0.701 39.972 40.800 -0.211 0.000 1.039 151 D HN 1.175 nan 8.370 nan 0.000 0.423 152 G N -0.931 107.776 108.800 -0.154 0.000 2.166 152 G HA2 -0.322 3.638 3.960 0.000 0.000 0.260 152 G HA3 -0.322 3.638 3.960 0.000 0.000 0.260 152 G C 0.291 175.136 174.900 -0.091 0.000 0.986 152 G CA 0.689 45.727 45.100 -0.103 0.000 0.683 152 G HN 0.565 nan 8.290 nan 0.000 0.527 153 S N -0.328 115.303 115.700 -0.116 0.000 2.500 153 S HA 0.518 4.989 4.470 0.000 0.000 0.301 153 S C -0.028 174.534 174.600 -0.063 0.000 1.092 153 S CA -0.586 57.562 58.200 -0.087 0.000 1.030 153 S CB 2.203 65.340 63.200 -0.104 0.000 1.031 153 S HN 0.516 nan 8.310 nan 0.000 0.483 154 E N 1.379 121.564 120.200 -0.025 0.000 2.437 154 E HA 0.134 4.484 4.350 0.000 0.000 0.263 154 E C -0.196 176.417 176.600 0.021 0.000 1.030 154 E CA 0.019 56.428 56.400 0.014 0.000 0.934 154 E CB 0.499 30.212 29.700 0.022 0.000 0.943 154 E HN 0.345 nan 8.360 nan 0.000 0.444 155 R N 2.435 122.981 120.500 0.077 0.000 2.513 155 R HA 0.174 4.514 4.340 0.000 0.000 0.301 155 R C -0.304 176.055 176.300 0.100 0.000 0.968 155 R CA -0.064 56.076 56.100 0.066 0.000 0.872 155 R CB 1.097 31.436 30.300 0.064 0.000 1.177 155 R HN 0.657 nan 8.270 nan 0.000 0.444 156 Q N 1.269 121.104 119.800 0.058 0.000 2.422 156 Q HA 0.318 4.659 4.340 0.000 0.000 0.255 156 Q C -0.287 175.737 176.000 0.039 0.000 0.864 156 Q CA -0.135 55.709 55.803 0.069 0.000 0.968 156 Q CB 0.646 29.421 28.738 0.062 0.000 1.130 156 Q HN 0.520 nan 8.270 nan 0.000 0.556 157 N N 0.113 118.822 118.700 0.015 0.000 2.530 157 N HA 0.239 4.979 4.740 0.000 0.000 0.277 157 N C 0.610 176.102 175.510 -0.030 0.000 1.168 157 N CA 1.097 54.149 53.050 0.003 0.000 0.979 157 N CB 1.418 39.910 38.487 0.007 0.000 1.141 157 N HN 0.392 nan 8.380 nan 0.000 0.459 158 G N -0.367 108.414 108.800 -0.032 0.000 2.175 158 G HA2 -0.253 3.707 3.960 0.000 0.000 0.244 158 G HA3 -0.253 3.707 3.960 0.000 0.000 0.244 158 G C -0.176 174.660 174.900 -0.106 0.000 0.982 158 G CA 0.008 45.068 45.100 -0.067 0.000 0.641 158 G HN 0.458 nan 8.290 nan 0.000 0.527 159 V N 1.794 121.662 119.914 -0.077 0.000 2.465 159 V HA 0.711 4.831 4.120 0.000 0.000 0.279 159 V C 0.538 176.642 176.094 0.016 0.000 1.045 159 V CA -0.359 61.908 62.300 -0.055 0.000 0.938 159 V CB 1.607 33.452 31.823 0.037 0.000 0.986 159 V HN 0.312 nan 8.190 nan 0.000 0.467 160 L N 5.183 126.416 121.223 0.016 0.000 2.410 160 L HA 0.624 4.965 4.340 0.000 0.000 0.270 160 L C -0.683 176.171 176.870 -0.027 0.000 0.983 160 L CA -0.581 54.266 54.840 0.011 0.000 0.822 160 L CB 2.239 44.297 42.059 -0.003 0.000 1.285 160 L HN 0.585 nan 8.230 nan 0.000 0.409 161 N N 1.194 119.819 118.700 -0.125 0.000 2.335 161 N HA 0.553 5.293 4.740 0.000 0.000 0.304 161 N C -1.148 173.932 175.510 -0.716 0.000 1.135 161 N CA -0.488 52.300 53.050 -0.437 0.000 0.817 161 N CB 2.431 40.556 38.487 -0.603 0.000 1.294 161 N HN 0.447 nan 8.380 nan 0.000 0.497 162 S N 0.424 115.639 115.700 -0.809 0.000 2.541 162 S HA 0.671 5.141 4.470 0.000 0.000 0.280 162 S C -1.851 172.431 174.600 -0.530 0.000 1.112 162 S CA -0.724 57.179 58.200 -0.495 0.000 0.925 162 S CB 0.811 63.924 63.200 -0.144 0.000 1.067 162 S HN 0.430 nan 8.310 nan 0.000 0.479 163 W N 3.537 124.906 121.300 0.114 0.000 2.683 163 W HA 0.304 4.964 4.660 0.000 0.000 0.329 163 W C 0.409 176.993 176.519 0.107 0.000 1.037 163 W CA -0.806 56.617 57.345 0.130 0.000 1.232 163 W CB 1.440 30.982 29.460 0.136 0.000 1.390 163 W HN 0.806 nan 8.180 nan 0.000 0.465 164 T N -0.937 113.783 114.554 0.276 0.000 2.788 164 T HA 0.215 4.566 4.350 0.000 0.000 0.287 164 T C -0.110 174.730 174.700 0.234 0.000 1.007 164 T CA -0.175 62.030 62.100 0.174 0.000 1.005 164 T CB 1.482 70.387 68.868 0.062 0.000 1.012 164 T HN 0.158 nan 8.240 nan 0.000 0.530 165 D N -0.054 120.436 120.400 0.149 0.000 2.423 165 D HA 0.243 4.883 4.640 0.000 0.000 0.255 165 D C 0.085 176.374 176.300 -0.018 0.000 1.174 165 D CA -0.400 53.697 54.000 0.162 0.000 1.008 165 D CB 0.529 41.392 40.800 0.106 0.000 1.101 165 D HN 0.705 nan 8.370 nan 0.000 0.516 166 Q N 1.076 120.777 119.800 -0.164 0.000 2.263 166 Q HA -0.067 4.273 4.340 0.000 0.000 0.289 166 Q C -0.416 175.387 176.000 -0.328 0.000 1.061 166 Q CA 0.106 55.525 55.803 -0.640 0.000 0.927 166 Q CB 0.489 28.905 28.738 -0.536 0.000 1.154 166 Q HN 0.373 nan 8.270 nan 0.000 0.378 167 D N 1.993 122.186 120.400 -0.345 0.000 2.455 167 D HA -0.063 4.577 4.640 0.000 0.000 0.241 167 D C 0.674 176.868 176.300 -0.176 0.000 1.138 167 D CA 0.478 54.354 54.000 -0.207 0.000 0.877 167 D CB 1.016 41.702 40.800 -0.190 0.000 1.187 167 D HN 0.762 nan 8.370 nan 0.000 0.451 168 S N 3.332 118.964 115.700 -0.114 0.000 2.481 168 S HA -0.101 4.369 4.470 0.000 0.000 0.231 168 S C 1.353 175.897 174.600 -0.094 0.000 0.996 168 S CA 0.687 58.834 58.200 -0.088 0.000 0.942 168 S CB 0.157 63.330 63.200 -0.045 0.000 0.768 168 S HN 0.503 nan 8.310 nan 0.000 0.520 169 K N 0.870 121.212 120.400 -0.097 0.000 2.276 169 K HA 0.078 4.399 4.320 0.000 0.000 0.198 169 K C 0.781 177.317 176.600 -0.106 0.000 1.052 169 K CA 1.095 57.329 56.287 -0.087 0.000 0.984 169 K CB 0.120 32.579 32.500 -0.067 0.000 0.836 169 K HN 0.594 nan 8.250 nan 0.000 0.490 170 D N -1.649 118.672 120.400 -0.133 0.000 2.520 170 D HA 0.077 4.717 4.640 0.000 0.000 0.223 170 D C -0.131 176.050 176.300 -0.198 0.000 1.186 170 D CA -0.124 53.791 54.000 -0.141 0.000 0.821 170 D CB 0.591 41.326 40.800 -0.108 0.000 1.072 170 D HN -0.146 nan 8.370 nan 0.000 0.518 171 S N -0.743 114.809 115.700 -0.246 0.000 3.380 171 S HA -0.192 4.278 4.470 0.000 0.000 0.300 171 S C 0.642 175.035 174.600 -0.345 0.000 1.255 171 S CA 1.206 59.209 58.200 -0.329 0.000 0.963 171 S CB -2.582 60.396 63.200 -0.370 0.000 1.106 171 S HN 0.873 nan 8.310 nan 0.000 0.629 172 T N -1.364 113.012 114.554 -0.296 0.000 2.897 172 T HA 0.742 5.092 4.350 0.000 0.000 0.278 172 T C -0.343 174.056 174.700 -0.502 0.000 0.981 172 T CA -0.587 61.373 62.100 -0.234 0.000 0.973 172 T CB 1.010 69.798 68.868 -0.134 0.000 1.092 172 T HN 0.173 nan 8.240 nan 0.000 0.543 173 Y N -0.776 119.287 120.300 -0.395 0.000 2.524 173 Y HA 0.663 5.213 4.550 0.000 0.000 0.344 173 Y C 0.480 175.847 175.900 -0.889 0.000 1.012 173 Y CA -0.813 56.965 58.100 -0.537 0.000 1.068 173 Y CB 2.706 40.857 38.460 -0.515 0.000 1.249 173 Y HN 0.771 nan 8.280 nan 0.000 0.468 174 S N 2.471 118.028 115.700 -0.237 0.000 2.599 174 S HA 0.715 5.186 4.470 0.000 0.000 0.287 174 S C -1.301 173.444 174.600 0.241 0.000 1.105 174 S CA -0.875 57.309 58.200 -0.027 0.000 0.899 174 S CB 1.950 65.122 63.200 -0.047 0.000 1.100 174 S HN 0.662 nan 8.310 nan 0.000 0.482 175 M N 1.618 121.423 119.600 0.340 0.000 2.550 175 M HA 0.616 5.096 4.480 0.000 0.000 0.292 175 M C -1.574 174.791 176.300 0.108 0.000 1.221 175 M CA -0.376 55.035 55.300 0.185 0.000 0.873 175 M CB 2.167 34.934 32.600 0.277 0.000 1.727 175 M HN 0.606 nan 8.290 nan 0.000 0.459 176 S N 1.626 117.314 115.700 -0.020 0.000 2.561 176 S HA 0.638 5.108 4.470 0.000 0.000 0.303 176 S C -1.515 173.114 174.600 0.048 0.000 1.110 176 S CA -0.441 57.848 58.200 0.149 0.000 1.034 176 S CB 1.622 64.919 63.200 0.160 0.000 1.010 176 S HN 0.693 nan 8.310 nan 0.000 0.482 177 S N 3.221 119.033 115.700 0.187 0.000 2.519 177 S HA 0.731 5.201 4.470 0.000 0.000 0.309 177 S C -1.065 173.775 174.600 0.400 0.000 1.100 177 S CA -0.344 58.009 58.200 0.256 0.000 1.059 177 S CB 1.179 64.571 63.200 0.321 0.000 1.008 177 S HN 0.728 nan 8.310 nan 0.000 0.478 178 T N 5.052 119.748 114.554 0.236 0.000 2.840 178 T HA 0.406 4.756 4.350 0.000 0.000 0.287 178 T C -1.117 173.489 174.700 -0.157 0.000 0.991 178 T CA -0.427 61.724 62.100 0.084 0.000 0.964 178 T CB 1.104 69.988 68.868 0.027 0.000 0.954 178 T HN 0.501 nan 8.240 nan 0.000 0.438 179 L N 4.228 125.159 121.223 -0.488 0.000 2.255 179 L HA 0.534 4.875 4.340 0.000 0.000 0.289 179 L C -0.088 176.571 176.870 -0.352 0.000 1.046 179 L CA 0.204 54.644 54.840 -0.667 0.000 0.816 179 L CB 0.601 41.866 42.059 -1.323 0.000 1.197 179 L HN 0.580 nan 8.230 nan 0.000 0.427 180 T N 6.471 120.894 114.554 -0.218 0.000 2.837 180 T HA 0.707 5.057 4.350 0.000 0.000 0.285 180 T C -0.194 174.449 174.700 -0.095 0.000 0.984 180 T CA -0.295 61.721 62.100 -0.139 0.000 1.049 180 T CB 0.859 69.671 68.868 -0.092 0.000 0.947 180 T HN 0.484 nan 8.240 nan 0.000 0.472 181 L N 1.494 122.675 121.223 -0.069 0.000 2.502 181 L HA 0.610 4.950 4.340 0.000 0.000 0.253 181 L C 0.376 177.246 176.870 0.001 0.000 1.070 181 L CA -1.352 53.487 54.840 -0.003 0.000 0.871 181 L CB 2.361 44.466 42.059 0.076 0.000 1.487 181 L HN 0.658 nan 8.230 nan 0.000 0.408 182 T N -3.455 111.122 114.554 0.040 0.000 2.902 182 T HA 0.231 4.581 4.350 0.000 0.000 0.280 182 T C 0.708 175.456 174.700 0.079 0.000 0.992 182 T CA -0.690 61.431 62.100 0.035 0.000 1.015 182 T CB 1.963 70.851 68.868 0.034 0.000 1.044 182 T HN 0.691 nan 8.240 nan 0.000 0.520 183 K N 0.287 120.726 120.400 0.064 0.000 2.113 183 K HA -0.209 4.112 4.320 0.000 0.000 0.208 183 K C 1.248 177.931 176.600 0.139 0.000 1.047 183 K CA 1.990 58.344 56.287 0.112 0.000 0.928 183 K CB -0.249 32.290 32.500 0.065 0.000 0.716 183 K HN 0.607 nan 8.250 nan 0.000 0.446 184 D N 0.490 120.939 120.400 0.082 0.000 2.097 184 D HA -0.124 4.516 4.640 0.000 0.000 0.197 184 D C 1.754 178.085 176.300 0.052 0.000 0.984 184 D CA 1.170 55.201 54.000 0.052 0.000 0.826 184 D CB -0.135 40.681 40.800 0.027 0.000 0.973 184 D HN 0.360 nan 8.370 nan 0.000 0.460 185 E N -0.335 119.916 120.200 0.084 0.000 2.077 185 E HA -0.202 4.148 4.350 0.000 0.000 0.193 185 E C 1.993 178.703 176.600 0.183 0.000 0.989 185 E CA 0.701 57.165 56.400 0.106 0.000 0.800 185 E CB -0.236 29.539 29.700 0.126 0.000 0.746 185 E HN 0.405 nan 8.360 nan 0.000 0.452 186 Y N 1.680 122.044 120.300 0.107 0.000 2.224 186 Y HA -0.170 4.381 4.550 0.000 0.000 0.289 186 Y C 1.691 177.701 175.900 0.184 0.000 1.146 186 Y CA 1.455 59.660 58.100 0.175 0.000 1.182 186 Y CB 0.228 38.719 38.460 0.051 0.000 0.983 186 Y HN -0.043 nan 8.280 nan 0.000 0.524 187 E N -0.180 119.986 120.200 -0.056 0.000 2.482 187 E HA -0.061 4.289 4.350 0.000 0.000 0.196 187 E C 1.800 178.302 176.600 -0.163 0.000 1.047 187 E CA 0.040 56.346 56.400 -0.156 0.000 0.869 187 E CB 0.048 29.733 29.700 -0.026 0.000 0.836 187 E HN 0.477 nan 8.360 nan 0.000 0.520 188 R N 0.223 120.593 120.500 -0.215 0.000 2.299 188 R HA 0.047 4.388 4.340 0.000 0.000 0.197 188 R C 0.268 176.199 176.300 -0.615 0.000 0.971 188 R CA 0.532 56.392 56.100 -0.400 0.000 1.030 188 R CB 0.239 30.235 30.300 -0.507 0.000 0.932 188 R HN 0.167 nan 8.270 nan 0.000 0.477 189 H N -1.853 117.169 119.070 -0.080 0.000 2.865 189 H HA 0.153 4.709 4.556 0.000 0.000 0.372 189 H C 0.106 175.362 175.328 -0.120 0.000 1.173 189 H CA -0.756 55.210 56.048 -0.137 0.000 1.147 189 H CB 1.914 31.527 29.762 -0.248 0.000 1.805 189 H HN -0.169 nan 8.280 nan 0.000 0.553 190 N N 0.374 119.067 118.700 -0.013 0.000 2.508 190 N HA -0.082 4.658 4.740 0.000 0.000 0.186 190 N C 0.041 175.518 175.510 -0.055 0.000 1.034 190 N CA 0.487 53.532 53.050 -0.010 0.000 0.885 190 N CB 0.510 38.987 38.487 -0.016 0.000 1.135 190 N HN 0.512 nan 8.380 nan 0.000 0.435 191 S N -0.272 115.296 115.700 -0.221 0.000 2.462 191 S HA 0.477 4.947 4.470 0.000 0.000 0.294 191 S C -1.224 173.052 174.600 -0.540 0.000 1.144 191 S CA -0.597 57.438 58.200 -0.274 0.000 1.088 191 S CB 0.732 63.821 63.200 -0.186 0.000 1.009 191 S HN 0.149 nan 8.310 nan 0.000 0.484 192 Y N 1.184 121.195 120.300 -0.483 0.000 2.350 192 Y HA 0.525 5.075 4.550 0.000 0.000 0.338 192 Y C 0.367 176.141 175.900 -0.209 0.000 0.961 192 Y CA -0.621 57.276 58.100 -0.339 0.000 1.100 192 Y CB 2.469 40.633 38.460 -0.494 0.000 1.179 192 Y HN 0.706 nan 8.280 nan 0.000 0.454 193 T N 2.523 117.109 114.554 0.054 0.000 2.861 193 T HA 0.314 4.664 4.350 0.000 0.000 0.287 193 T C -1.273 173.342 174.700 -0.141 0.000 1.003 193 T CA -0.550 61.532 62.100 -0.030 0.000 0.977 193 T CB 1.178 70.006 68.868 -0.067 0.000 0.996 193 T HN 0.733 nan 8.240 nan 0.000 0.448 194 c N 4.373 122.788 118.600 -0.307 0.000 2.281 194 c HA 0.552 5.122 4.570 0.000 0.000 0.323 194 c C -0.270 173.608 174.090 -0.354 0.000 1.270 194 c CA -0.455 55.505 56.329 -0.616 0.000 1.559 194 c CB -0.989 41.113 42.510 -0.681 0.000 2.239 194 c HN 0.892 nan 8.230 nan 0.000 0.488 195 E N 4.205 124.214 120.200 -0.319 0.000 2.176 195 E HA 0.611 4.962 4.350 0.000 0.000 0.267 195 E C -0.597 175.902 176.600 -0.169 0.000 0.893 195 E CA -0.292 55.995 56.400 -0.188 0.000 0.761 195 E CB 1.949 31.574 29.700 -0.125 0.000 1.133 195 E HN 0.812 nan 8.360 nan 0.000 0.409 196 A N 2.508 125.247 122.820 -0.136 0.000 2.325 196 A HA 0.643 4.963 4.320 0.000 0.000 0.333 196 A C -0.370 177.168 177.584 -0.076 0.000 1.155 196 A CA -0.544 51.421 52.037 -0.120 0.000 0.814 196 A CB 1.392 20.300 19.000 -0.153 0.000 1.206 196 A HN 0.478 nan 8.150 nan 0.000 0.482 197 T N 1.681 116.202 114.554 -0.055 0.000 2.815 197 T HA 0.570 4.920 4.350 0.000 0.000 0.289 197 T C -1.004 173.699 174.700 0.005 0.000 1.000 197 T CA 0.034 62.119 62.100 -0.025 0.000 0.958 197 T CB 0.454 69.305 68.868 -0.028 0.000 0.944 197 T HN 0.787 nan 8.240 nan 0.000 0.442 198 H N 1.217 120.226 119.070 -0.103 0.000 2.928 198 H HA 0.397 4.953 4.556 0.000 0.000 0.371 198 H C 1.020 176.312 175.328 -0.059 0.000 1.186 198 H CA -0.984 54.998 56.048 -0.109 0.000 1.134 198 H CB 1.561 31.234 29.762 -0.148 0.000 1.824 198 H HN 0.473 nan 8.280 nan 0.000 0.554 199 K N 0.596 120.697 120.400 -0.499 0.000 2.442 199 K HA -0.092 4.228 4.320 0.000 0.000 0.198 199 K C 0.502 177.051 176.600 -0.084 0.000 1.044 199 K CA 1.724 57.855 56.287 -0.261 0.000 0.948 199 K CB -0.093 32.230 32.500 -0.295 0.000 0.762 199 K HN 0.579 nan 8.250 nan 0.000 0.472 200 T N -2.147 112.449 114.554 0.070 0.000 3.194 200 T HA 0.073 4.423 4.350 0.000 0.000 0.251 200 T C 0.367 175.121 174.700 0.090 0.000 1.132 200 T CA -0.206 61.984 62.100 0.150 0.000 1.028 200 T CB 0.132 69.168 68.868 0.281 0.000 0.976 200 T HN 0.156 nan 8.240 nan 0.000 0.535 201 S N 0.291 116.025 115.700 0.056 0.000 2.542 201 S HA 0.421 4.891 4.470 0.000 0.000 0.276 201 S C 0.617 175.223 174.600 0.009 0.000 1.148 201 S CA -0.188 58.030 58.200 0.031 0.000 0.886 201 S CB 1.409 64.629 63.200 0.032 0.000 1.109 201 S HN 0.362 nan 8.310 nan 0.000 0.458 202 T N 0.396 114.951 114.554 0.002 0.000 3.107 202 T HA 0.335 4.685 4.350 0.000 0.000 0.249 202 T C 0.566 175.261 174.700 -0.009 0.000 1.096 202 T CA -0.006 62.090 62.100 -0.007 0.000 1.012 202 T CB -0.078 68.786 68.868 -0.007 0.000 0.977 202 T HN 0.324 nan 8.240 nan 0.000 0.527 203 S N 2.191 117.887 115.700 -0.006 0.000 2.664 203 S HA 0.634 5.104 4.470 0.000 0.000 0.304 203 S C -2.744 171.847 174.600 -0.015 0.000 1.099 203 S CA -1.273 56.920 58.200 -0.011 0.000 1.003 203 S CB 1.510 64.704 63.200 -0.010 0.000 1.092 203 S HN 0.130 nan 8.310 nan 0.000 0.525 204 P HA 0.322 nan 4.420 nan 0.000 0.275 204 P C -1.026 176.252 177.300 -0.037 0.000 1.228 204 P CA -0.175 62.904 63.100 -0.035 0.000 0.786 204 P CB 0.270 31.944 31.700 -0.043 0.000 0.927 205 I N 3.060 123.602 120.570 -0.047 0.000 2.306 205 I HA 0.236 4.406 4.170 0.000 0.000 0.288 205 I C 0.483 176.558 176.117 -0.071 0.000 1.036 205 I CA -0.668 60.603 61.300 -0.048 0.000 1.221 205 I CB 0.611 38.581 38.000 -0.050 0.000 1.385 205 I HN 0.112 nan 8.210 nan 0.000 0.472 206 V N 3.637 123.513 119.914 -0.064 0.000 3.103 206 V HA 0.828 4.948 4.120 0.000 0.000 0.318 206 V C -0.673 175.379 176.094 -0.070 0.000 1.114 206 V CA -0.672 61.580 62.300 -0.080 0.000 1.020 206 V CB 2.222 34.001 31.823 -0.074 0.000 1.085 206 V HN 0.670 nan 8.190 nan 0.000 0.446 207 K N 1.232 121.583 120.400 -0.082 0.000 2.569 207 K HA 0.751 5.071 4.320 0.000 0.000 0.259 207 K C -0.907 175.668 176.600 -0.040 0.000 0.932 207 K CA 0.553 56.805 56.287 -0.059 0.000 0.833 207 K CB 1.999 34.452 32.500 -0.079 0.000 1.340 207 K HN 1.616 nan 8.250 nan 0.000 0.429 208 S N 1.974 117.682 115.700 0.012 0.000 2.688 208 S HA 0.904 5.375 4.470 0.000 0.000 0.275 208 S C -1.300 173.403 174.600 0.171 0.000 1.175 208 S CA -0.750 57.483 58.200 0.056 0.000 0.818 208 S CB 0.930 64.116 63.200 -0.024 0.000 1.157 208 S HN 0.820 nan 8.310 nan 0.000 0.482 209 F N -0.847 119.157 119.950 0.091 0.000 2.686 209 F HA 0.748 5.276 4.527 0.000 0.000 0.311 209 F C -1.621 174.272 175.800 0.155 0.000 1.128 209 F CA -0.933 57.124 58.000 0.094 0.000 0.946 209 F CB 1.159 40.208 39.000 0.081 0.000 1.336 209 F HN 0.623 nan 8.300 nan 0.000 0.457 210 N N 1.652 120.522 118.700 0.283 0.000 2.296 210 N HA 0.343 5.083 4.740 0.000 0.000 0.294 210 N C 0.178 175.900 175.510 0.353 0.000 1.033 210 N CA -0.729 52.423 53.050 0.169 0.000 0.839 210 N CB 2.891 41.431 38.487 0.088 0.000 1.395 210 N HN 0.681 nan 8.380 nan 0.000 0.479 211 R N 0.826 121.515 120.500 0.316 0.000 2.083 211 R HA -0.129 4.211 4.340 0.000 0.000 0.237 211 R C 0.471 176.870 176.300 0.165 0.000 1.137 211 R CA 1.291 57.559 56.100 0.280 0.000 0.951 211 R CB -0.204 30.176 30.300 0.133 0.000 0.851 211 R HN 0.458 nan 8.270 nan 0.000 0.434 212 N N 1.528 120.294 118.700 0.111 0.000 3.193 212 N HA -0.007 4.733 4.740 0.000 0.000 0.312 212 N C -1.230 174.326 175.510 0.077 0.000 1.261 212 N CA 0.396 53.489 53.050 0.073 0.000 1.208 212 N CB 0.053 38.566 38.487 0.043 0.000 1.471 212 N HN 0.184 nan 8.380 nan 0.000 0.548 213 E N 0.000 120.257 120.200 0.095 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.450 56.400 0.084 0.000 0.976 213 E CB 0.000 29.756 29.700 0.094 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440