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 1kqo_1_A DATA FIRST_RESID 5 DATA SEQUENCE EKTEVVLLAC GSFNPITNMH LRLFELAKDY MNGTGRYTVV KGIISPVGDA DATA SEQUENCE YKKKGLIPAY HRVIMAELAT KNSKWVEVDT WESLQKEWKE TLKVLRHHQE DATA SEQUENCE KLEAXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXAVPKVKLL DATA SEQUENCE CGADLLESFA VPNLWKSEDI TQIVANYGLI CVTRAGNDAQ KFIYESDVLW DATA SEQUENCE KHRSNIHVVN EWIANDISST KIRRALRRGQ SIRYLVPDLV QEYIEKHNLY DATA SEQUENCE SSESEDRNAG VILAPLQRNT A 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.564 176.600 -0.060 0.000 1.382 5 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 5 E CB 0.000 29.679 29.700 -0.034 0.000 0.812 6 K N 1.139 121.505 120.400 -0.056 0.000 2.270 6 K HA 0.372 4.694 4.320 0.003 0.000 0.276 6 K C -0.890 175.697 176.600 -0.023 0.000 1.023 6 K CA 0.058 56.303 56.287 -0.071 0.000 0.955 6 K CB 1.192 33.663 32.500 -0.048 0.000 0.975 6 K HN 0.225 nan 8.250 nan 0.000 0.471 7 T N 3.297 117.846 114.554 -0.009 0.000 2.723 7 T HA 0.069 4.421 4.350 0.003 0.000 0.297 7 T C -0.231 174.571 174.700 0.171 0.000 0.925 7 T CA -0.409 61.752 62.100 0.101 0.000 1.030 7 T CB 0.227 69.211 68.868 0.193 0.000 0.905 7 T HN 0.389 nan 8.240 nan 0.000 0.502 8 E N 1.915 122.178 120.200 0.105 0.000 2.376 8 E HA 0.328 4.680 4.350 0.003 0.000 0.266 8 E C -0.324 176.339 176.600 0.105 0.000 1.009 8 E CA -0.267 56.189 56.400 0.094 0.000 0.902 8 E CB 1.127 30.866 29.700 0.064 0.000 0.972 8 E HN 0.296 nan 8.360 nan 0.000 0.439 9 V N 3.540 123.508 119.914 0.090 0.000 2.914 9 V HA 0.463 4.585 4.120 0.003 0.000 0.314 9 V C -1.093 175.046 176.094 0.075 0.000 1.084 9 V CA -0.691 61.647 62.300 0.063 0.000 0.963 9 V CB 2.232 34.044 31.823 -0.017 0.000 1.025 9 V HN 0.380 nan 8.190 nan 0.000 0.432 10 V N 6.692 126.653 119.914 0.078 0.000 2.448 10 V HA 0.471 4.593 4.120 0.003 0.000 0.295 10 V C -0.204 175.943 176.094 0.089 0.000 1.025 10 V CA -0.558 61.805 62.300 0.105 0.000 0.859 10 V CB 1.617 33.489 31.823 0.083 0.000 0.988 10 V HN 0.749 nan 8.190 nan 0.000 0.431 11 L N 5.849 127.161 121.223 0.148 0.000 2.283 11 L HA 0.417 4.759 4.340 0.003 0.000 0.287 11 L C -0.415 176.506 176.870 0.085 0.000 1.073 11 L CA -0.372 54.520 54.840 0.088 0.000 0.822 11 L CB 1.000 43.122 42.059 0.105 0.000 1.186 11 L HN 0.464 nan 8.230 nan 0.000 0.436 12 L N 4.584 125.807 121.223 -0.000 0.000 2.255 12 L HA 0.577 4.919 4.340 0.003 0.000 0.289 12 L C 0.145 177.020 176.870 0.010 0.000 1.046 12 L CA -0.023 54.802 54.840 -0.025 0.000 0.816 12 L CB 1.145 43.134 42.059 -0.116 0.000 1.197 12 L HN 0.601 nan 8.230 nan 0.000 0.427 13 A N 5.429 128.322 122.820 0.121 0.000 2.412 13 A HA 0.510 4.832 4.320 0.003 0.000 0.334 13 A C -0.251 177.499 177.584 0.276 0.000 1.419 13 A CA -0.489 51.640 52.037 0.154 0.000 0.930 13 A CB -0.226 18.885 19.000 0.186 0.000 1.149 13 A HN 0.775 nan 8.150 nan 0.000 0.515 14 C N 1.965 121.352 119.300 0.145 0.000 2.514 14 C HA 0.831 5.293 4.460 0.003 0.000 0.392 14 C C 1.150 176.090 174.990 -0.084 0.000 1.294 14 C CA 0.582 59.666 59.018 0.110 0.000 1.957 14 C CB 0.033 27.819 27.740 0.078 0.000 2.541 14 C HN 1.107 nan 8.230 nan 0.000 0.569 15 G N 1.718 110.349 108.800 -0.282 0.000 2.488 15 G HA2 0.419 4.381 3.960 0.003 0.000 0.301 15 G HA3 0.419 4.381 3.960 0.003 0.000 0.301 15 G C 0.230 174.736 174.900 -0.658 0.000 1.339 15 G CA -0.061 44.615 45.100 -0.706 0.000 0.803 15 G HN 0.453 nan 8.290 nan 0.000 0.482 16 S N -1.092 114.253 115.700 -0.592 0.000 2.377 16 S HA 0.174 4.646 4.470 0.003 0.000 0.223 16 S C 0.720 175.246 174.600 -0.124 0.000 1.030 16 S CA 0.864 58.904 58.200 -0.266 0.000 0.970 16 S CB -0.497 62.629 63.200 -0.123 0.000 0.830 16 S HN 0.851 nan 8.310 nan 0.000 0.473 17 F N 1.386 121.248 119.950 -0.147 0.000 2.905 17 F HA -0.177 4.352 4.527 0.003 0.000 0.291 17 F C 0.247 176.038 175.800 -0.015 0.000 1.002 17 F CA -0.142 57.746 58.000 -0.188 0.000 0.978 17 F CB -1.799 37.090 39.000 -0.185 0.000 1.036 17 F HN 0.152 nan 8.300 nan 0.000 0.820 18 N N 1.959 120.741 118.700 0.138 0.000 2.990 18 N HA 0.346 5.088 4.740 0.003 0.000 0.288 18 N C -2.636 172.906 175.510 0.053 0.000 1.624 18 N CA -1.834 51.329 53.050 0.188 0.000 0.961 18 N CB 0.987 39.572 38.487 0.163 0.000 1.259 18 N HN 0.079 nan 8.380 nan 0.000 0.489 19 P HA 0.312 nan 4.420 nan 0.000 0.288 19 P C -0.140 177.303 177.300 0.238 0.000 1.300 19 P CA -0.774 62.442 63.100 0.193 0.000 0.910 19 P CB 1.901 33.730 31.700 0.216 0.000 1.256 20 I N 0.915 121.630 120.570 0.243 0.000 2.752 20 I HA 0.114 4.286 4.170 0.003 0.000 0.287 20 I C 0.342 176.662 176.117 0.338 0.000 1.188 20 I CA 0.908 62.416 61.300 0.347 0.000 1.427 20 I CB 0.585 38.623 38.000 0.064 0.000 1.365 20 I HN 0.528 nan 8.210 nan 0.000 0.585 21 T N 2.307 117.136 114.554 0.459 0.000 2.831 21 T HA 0.347 4.699 4.350 0.003 0.000 0.287 21 T C 0.764 175.494 174.700 0.050 0.000 1.070 21 T CA -0.847 61.322 62.100 0.116 0.000 1.010 21 T CB 1.146 69.993 68.868 -0.035 0.000 1.264 21 T HN 0.561 nan 8.240 nan 0.000 0.532 22 N N 0.003 118.709 118.700 0.009 0.000 2.166 22 N HA -0.089 4.653 4.740 0.003 0.000 0.186 22 N C 1.784 177.296 175.510 0.003 0.000 1.019 22 N CA 1.065 54.127 53.050 0.020 0.000 0.856 22 N CB -0.564 37.940 38.487 0.029 0.000 0.993 22 N HN 0.591 nan 8.380 nan 0.000 0.426 23 M N 0.769 120.318 119.600 -0.084 0.000 2.082 23 M HA -0.199 4.283 4.480 0.003 0.000 0.258 23 M C 1.451 177.712 176.300 -0.064 0.000 1.069 23 M CA 1.686 56.915 55.300 -0.119 0.000 1.102 23 M CB -0.515 31.953 32.600 -0.221 0.000 1.336 23 M HN 0.250 nan 8.290 nan 0.000 0.404 24 H N 0.113 119.267 119.070 0.141 0.000 2.421 24 H HA -0.077 4.481 4.556 0.003 0.000 0.298 24 H C 2.186 177.672 175.328 0.265 0.000 1.087 24 H CA 1.512 57.700 56.048 0.233 0.000 1.330 24 H CB -0.592 29.382 29.762 0.352 0.000 1.388 24 H HN 0.439 nan 8.280 nan 0.000 0.526 25 L N 0.071 121.443 121.223 0.249 0.000 2.131 25 L HA -0.065 4.277 4.340 0.003 0.000 0.206 25 L C 2.794 179.803 176.870 0.231 0.000 1.087 25 L CA 0.540 55.489 54.840 0.182 0.000 0.767 25 L CB -0.185 41.904 42.059 0.050 0.000 0.917 25 L HN 0.047 nan 8.230 nan 0.000 0.441 26 R N 0.668 121.267 120.500 0.164 0.000 2.091 26 R HA -0.190 4.152 4.340 0.003 0.000 0.238 26 R C 2.100 178.502 176.300 0.169 0.000 1.136 26 R CA 1.588 57.773 56.100 0.142 0.000 0.959 26 R CB -0.852 29.494 30.300 0.078 0.000 0.856 26 R HN 0.093 nan 8.270 nan 0.000 0.437 27 L N -0.422 120.897 121.223 0.160 0.000 2.043 27 L HA -0.161 4.181 4.340 0.003 0.000 0.212 27 L C 1.995 178.910 176.870 0.076 0.000 1.075 27 L CA 1.774 56.666 54.840 0.085 0.000 0.752 27 L CB -0.630 41.465 42.059 0.060 0.000 0.891 27 L HN 0.171 nan 8.230 nan 0.000 0.432 28 F N -0.575 119.454 119.950 0.131 0.000 2.146 28 F HA -0.148 4.381 4.527 0.003 0.000 0.298 28 F C 2.479 178.521 175.800 0.402 0.000 1.096 28 F CA 1.068 59.208 58.000 0.233 0.000 1.275 28 F CB -0.460 38.564 39.000 0.039 0.000 1.008 28 F HN 0.082 nan 8.300 nan 0.000 0.480 29 E N 0.557 121.058 120.200 0.501 0.000 2.038 29 E HA -0.202 4.150 4.350 0.003 0.000 0.195 29 E C 2.480 179.212 176.600 0.219 0.000 1.000 29 E CA 1.173 57.797 56.400 0.375 0.000 0.803 29 E CB -0.948 28.912 29.700 0.268 0.000 0.750 29 E HN 0.379 nan 8.360 nan 0.000 0.448 30 L N 0.634 121.957 121.223 0.166 0.000 1.971 30 L HA -0.232 4.110 4.340 0.003 0.000 0.215 30 L C 2.613 179.554 176.870 0.118 0.000 1.072 30 L CA 1.572 56.479 54.840 0.113 0.000 0.758 30 L CB -0.656 41.436 42.059 0.056 0.000 0.889 30 L HN 0.093 nan 8.230 nan 0.000 0.433 31 A N -0.425 122.448 122.820 0.088 0.000 1.978 31 A HA -0.277 4.045 4.320 0.003 0.000 0.220 31 A C 2.379 180.028 177.584 0.108 0.000 1.170 31 A CA 2.163 54.241 52.037 0.068 0.000 0.636 31 A CB -0.491 18.497 19.000 -0.019 0.000 0.810 31 A HN 0.387 nan 8.150 nan 0.000 0.448 32 K N -0.645 119.822 120.400 0.111 0.000 2.007 32 K HA -0.167 4.155 4.320 0.003 0.000 0.206 32 K C 1.487 178.070 176.600 -0.028 0.000 1.047 32 K CA 1.483 57.751 56.287 -0.032 0.000 0.937 32 K CB -0.223 32.111 32.500 -0.276 0.000 0.718 32 K HN 0.318 nan 8.250 nan 0.000 0.438 33 D N -0.206 120.205 120.400 0.018 0.000 2.133 33 D HA -0.211 4.431 4.640 0.003 0.000 0.195 33 D C 1.713 178.044 176.300 0.052 0.000 0.997 33 D CA 1.185 55.201 54.000 0.025 0.000 0.840 33 D CB -0.321 40.517 40.800 0.064 0.000 0.947 33 D HN 0.309 nan 8.370 nan 0.000 0.452 34 Y N 0.737 121.037 120.300 0.001 0.000 2.133 34 Y HA -0.213 4.338 4.550 0.003 0.000 0.287 34 Y C 2.272 178.175 175.900 0.005 0.000 1.134 34 Y CA 1.517 59.624 58.100 0.012 0.000 1.133 34 Y CB -0.156 38.309 38.460 0.007 0.000 0.987 34 Y HN -0.172 nan 8.280 nan 0.000 0.502 35 M N 0.647 120.284 119.600 0.061 0.000 2.108 35 M HA -0.238 4.244 4.480 0.003 0.000 0.261 35 M C 1.689 177.981 176.300 -0.014 0.000 1.066 35 M CA 1.488 56.764 55.300 -0.040 0.000 1.107 35 M CB -1.340 31.207 32.600 -0.088 0.000 1.356 35 M HN 0.404 nan 8.290 nan 0.000 0.406 36 N N 0.311 118.989 118.700 -0.038 0.000 2.216 36 N HA -0.048 4.694 4.740 0.003 0.000 0.183 36 N C 1.823 177.293 175.510 -0.067 0.000 1.017 36 N CA 1.490 54.518 53.050 -0.037 0.000 0.861 36 N CB -0.669 37.778 38.487 -0.066 0.000 0.986 36 N HN 0.453 nan 8.380 nan 0.000 0.428 37 G N 0.469 109.206 108.800 -0.104 0.000 2.498 37 G HA2 -0.230 3.732 3.960 0.003 0.000 0.219 37 G HA3 -0.230 3.732 3.960 0.003 0.000 0.219 37 G C 1.573 176.379 174.900 -0.156 0.000 1.119 37 G CA 1.594 46.624 45.100 -0.118 0.000 0.766 37 G HN 0.494 nan 8.290 nan 0.000 0.552 38 T N -2.910 111.522 114.554 -0.202 0.000 3.055 38 T HA 0.306 4.658 4.350 0.003 0.000 0.265 38 T C 2.155 176.792 174.700 -0.105 0.000 1.111 38 T CA 1.027 63.026 62.100 -0.169 0.000 1.118 38 T CB -0.120 68.680 68.868 -0.114 0.000 0.909 38 T HN 1.281 nan 8.240 nan 0.000 0.501 39 G N 2.599 111.347 108.800 -0.088 0.000 2.234 39 G HA2 -0.358 3.604 3.960 0.003 0.000 0.260 39 G HA3 -0.358 3.604 3.960 0.003 0.000 0.260 39 G C 1.015 175.841 174.900 -0.124 0.000 0.987 39 G CA 0.360 45.409 45.100 -0.086 0.000 0.625 39 G HN 0.780 nan 8.290 nan 0.000 0.532 40 R N -0.952 119.425 120.500 -0.204 0.000 2.432 40 R HA 0.560 4.902 4.340 0.003 0.000 0.260 40 R C 0.146 176.120 176.300 -0.543 0.000 0.935 40 R CA -0.198 55.679 56.100 -0.372 0.000 1.080 40 R CB 0.227 30.248 30.300 -0.465 0.000 1.155 40 R HN 0.401 nan 8.270 nan 0.000 0.531 41 Y N -0.152 120.112 120.300 -0.059 0.000 2.576 41 Y HA 0.458 5.009 4.550 0.003 0.000 0.346 41 Y C -0.247 175.619 175.900 -0.058 0.000 1.018 41 Y CA -1.195 56.873 58.100 -0.054 0.000 1.050 41 Y CB 2.758 41.176 38.460 -0.070 0.000 1.280 41 Y HN -0.215 nan 8.280 nan 0.000 0.474 42 T N 1.750 116.390 114.554 0.142 0.000 2.930 42 T HA 0.311 4.662 4.350 0.003 0.000 0.313 42 T C -1.060 173.664 174.700 0.040 0.000 1.019 42 T CA -0.616 61.513 62.100 0.049 0.000 1.004 42 T CB 0.758 69.641 68.868 0.025 0.000 0.987 42 T HN 0.305 nan 8.240 nan 0.000 0.456 43 V N 4.827 124.735 119.914 -0.010 0.000 2.405 43 V HA 0.077 4.199 4.120 0.003 0.000 0.264 43 V C 1.598 177.692 176.094 -0.001 0.000 1.048 43 V CA 0.063 62.358 62.300 -0.010 0.000 0.966 43 V CB 0.599 32.373 31.823 -0.082 0.000 1.015 43 V HN 0.874 nan 8.190 nan 0.000 0.477 44 V N 1.974 121.936 119.914 0.080 0.000 3.354 44 V HA 0.391 4.513 4.120 0.003 0.000 0.258 44 V C 0.588 176.809 176.094 0.211 0.000 1.159 44 V CA 0.696 63.058 62.300 0.103 0.000 1.125 44 V CB -0.276 31.596 31.823 0.082 0.000 0.774 44 V HN 0.761 nan 8.190 nan 0.000 0.464 45 K N -0.361 120.231 120.400 0.319 0.000 2.598 45 K HA 0.533 4.855 4.320 0.003 0.000 0.271 45 K C -0.787 176.054 176.600 0.400 0.000 0.947 45 K CA 0.007 56.522 56.287 0.379 0.000 0.854 45 K CB 1.927 34.534 32.500 0.178 0.000 1.401 45 K HN 0.324 nan 8.250 nan 0.000 0.415 46 G N 2.959 111.867 108.800 0.181 0.000 2.420 46 G HA2 0.695 4.657 3.960 0.003 0.000 0.331 46 G HA3 0.695 4.657 3.960 0.003 0.000 0.331 46 G C -0.868 173.972 174.900 -0.099 0.000 1.168 46 G CA -0.684 44.452 45.100 0.061 0.000 0.936 46 G HN 0.433 nan 8.290 nan 0.000 0.479 47 I N 2.056 122.682 120.570 0.095 0.000 2.468 47 I HA 0.289 4.461 4.170 0.003 0.000 0.285 47 I C -0.550 175.576 176.117 0.016 0.000 1.039 47 I CA -0.537 60.728 61.300 -0.059 0.000 1.074 47 I CB 2.128 40.057 38.000 -0.117 0.000 1.228 47 I HN 0.213 nan 8.210 nan 0.000 0.436 48 I N 4.852 125.320 120.570 -0.169 0.000 2.304 48 I HA 0.164 4.336 4.170 0.003 0.000 0.291 48 I C 0.377 176.451 176.117 -0.072 0.000 1.018 48 I CA 0.008 61.205 61.300 -0.173 0.000 1.260 48 I CB 1.505 39.179 38.000 -0.543 0.000 1.390 48 I HN 0.471 nan 8.210 nan 0.000 0.475 49 S N 8.584 124.365 115.700 0.135 0.000 2.532 49 S HA 0.460 4.932 4.470 0.003 0.000 0.256 49 S C -2.456 172.305 174.600 0.270 0.000 1.298 49 S CA -1.582 56.724 58.200 0.176 0.000 1.166 49 S CB 0.477 63.794 63.200 0.195 0.000 1.022 49 S HN 0.236 nan 8.310 nan 0.000 0.480 50 P HA 0.056 nan 4.420 nan 0.000 0.269 50 P C -0.437 176.936 177.300 0.122 0.000 1.209 50 P CA -0.343 62.922 63.100 0.274 0.000 0.776 50 P CB 0.618 32.429 31.700 0.185 0.000 0.876 51 V N 3.622 123.567 119.914 0.051 0.000 2.555 51 V HA 0.384 4.506 4.120 0.003 0.000 0.286 51 V C 0.927 177.052 176.094 0.052 0.000 1.044 51 V CA 0.194 62.492 62.300 -0.002 0.000 1.026 51 V CB 0.290 31.999 31.823 -0.190 0.000 0.981 51 V HN 0.736 nan 8.190 nan 0.000 0.480 52 G N 4.307 113.143 108.800 0.060 0.000 2.732 52 G HA2 0.002 3.964 3.960 0.003 0.000 0.244 52 G HA3 0.002 3.964 3.960 0.003 0.000 0.244 52 G C 0.534 175.506 174.900 0.120 0.000 1.226 52 G CA 0.033 45.168 45.100 0.058 0.000 0.860 52 G HN 0.824 nan 8.290 nan 0.000 0.583 53 D N 0.577 121.031 120.400 0.089 0.000 2.312 53 D HA -0.051 4.591 4.640 0.003 0.000 0.211 53 D C 2.500 178.864 176.300 0.107 0.000 0.964 53 D CA 0.969 55.026 54.000 0.096 0.000 0.877 53 D CB -0.013 40.823 40.800 0.059 0.000 0.924 53 D HN 0.399 nan 8.370 nan 0.000 0.515 54 A N 0.281 123.177 122.820 0.126 0.000 2.178 54 A HA -0.216 4.106 4.320 0.003 0.000 0.218 54 A C 1.896 179.568 177.584 0.147 0.000 1.157 54 A CA 0.608 52.724 52.037 0.132 0.000 0.689 54 A CB -0.718 18.377 19.000 0.158 0.000 0.787 54 A HN 0.225 nan 8.150 nan 0.000 0.465 55 Y N 0.040 120.346 120.300 0.010 0.000 2.207 55 Y HA -0.195 4.357 4.550 0.003 0.000 0.287 55 Y C 1.041 176.802 175.900 -0.231 0.000 1.156 55 Y CA 2.038 59.998 58.100 -0.234 0.000 1.182 55 Y CB 0.221 38.589 38.460 -0.153 0.000 0.979 55 Y HN 0.380 nan 8.280 nan 0.000 0.521 56 K N -0.005 120.343 120.400 -0.086 0.000 3.446 56 K HA -0.269 4.053 4.320 0.003 0.000 0.312 56 K C 0.145 176.624 176.600 -0.201 0.000 1.329 56 K CA 1.065 57.263 56.287 -0.148 0.000 0.935 56 K CB -1.919 30.466 32.500 -0.191 0.000 1.281 56 K HN 0.510 nan 8.250 nan 0.000 0.457 57 K N 2.390 122.673 120.400 -0.195 0.000 2.485 57 K HA -0.003 4.319 4.320 0.003 0.000 0.277 57 K C 0.287 176.855 176.600 -0.052 0.000 0.990 57 K CA 0.184 56.379 56.287 -0.154 0.000 0.994 57 K CB 0.419 32.953 32.500 0.057 0.000 0.906 57 K HN 0.090 nan 8.250 nan 0.000 0.488 58 K N 2.608 122.972 120.400 -0.060 0.000 2.484 58 K HA -0.003 4.319 4.320 0.003 0.000 0.280 58 K C 0.689 177.301 176.600 0.021 0.000 1.013 58 K CA 1.285 57.559 56.287 -0.022 0.000 1.029 58 K CB 0.106 32.589 32.500 -0.029 0.000 0.902 58 K HN 0.788 nan 8.250 nan 0.000 0.481 59 G N 3.074 111.898 108.800 0.041 0.000 2.205 59 G HA2 -0.286 3.676 3.960 0.003 0.000 0.261 59 G HA3 -0.286 3.676 3.960 0.003 0.000 0.261 59 G C -0.155 174.819 174.900 0.124 0.000 0.980 59 G CA 0.177 45.328 45.100 0.083 0.000 0.632 59 G HN 0.606 nan 8.290 nan 0.000 0.533 60 L N 3.015 124.298 121.223 0.101 0.000 2.678 60 L HA 0.488 4.830 4.340 0.003 0.000 0.276 60 L C 1.246 178.185 176.870 0.116 0.000 1.142 60 L CA -0.352 54.563 54.840 0.126 0.000 0.961 60 L CB -0.308 41.820 42.059 0.116 0.000 1.291 60 L HN 0.404 nan 8.230 nan 0.000 0.476 61 I N 3.758 124.411 120.570 0.138 0.000 3.079 61 I HA 0.424 4.596 4.170 0.003 0.000 0.295 61 I C -1.984 174.200 176.117 0.111 0.000 1.094 61 I CA -2.185 59.164 61.300 0.081 0.000 1.295 61 I CB -0.141 37.839 38.000 -0.033 0.000 1.443 61 I HN 0.428 nan 8.210 nan 0.000 0.607 62 P HA -0.078 nan 4.420 nan 0.000 0.263 62 P C 0.217 177.597 177.300 0.133 0.000 1.175 62 P CA 0.580 63.753 63.100 0.122 0.000 0.761 62 P CB 0.732 32.507 31.700 0.125 0.000 0.794 63 A N 3.800 126.681 122.820 0.101 0.000 1.892 63 A HA -0.281 4.041 4.320 0.003 0.000 0.218 63 A C 2.017 179.646 177.584 0.076 0.000 1.188 63 A CA 1.755 53.846 52.037 0.089 0.000 0.631 63 A CB -1.990 17.051 19.000 0.068 0.000 0.822 63 A HN 0.625 nan 8.150 nan 0.000 0.447 64 Y N 0.165 120.429 120.300 -0.060 0.000 2.102 64 Y HA -0.351 4.201 4.550 0.004 0.000 0.280 64 Y C 2.386 178.224 175.900 -0.104 0.000 1.178 64 Y CA 2.485 60.514 58.100 -0.118 0.000 1.146 64 Y CB -0.651 37.685 38.460 -0.206 0.000 0.968 64 Y HN 0.606 nan 8.280 nan 0.000 0.504 65 H N -1.240 117.873 119.070 0.071 0.000 2.326 65 H HA -0.092 4.466 4.556 0.003 0.000 0.301 65 H C 2.382 177.665 175.328 -0.075 0.000 1.081 65 H CA 1.486 57.549 56.048 0.025 0.000 1.334 65 H CB -0.027 29.801 29.762 0.111 0.000 1.385 65 H HN 0.212 nan 8.280 nan 0.000 0.504 66 R N -0.012 120.557 120.500 0.115 0.000 2.096 66 R HA -0.100 4.242 4.340 0.003 0.000 0.235 66 R C 2.286 178.554 176.300 -0.053 0.000 1.127 66 R CA 1.123 57.266 56.100 0.072 0.000 0.968 66 R CB -0.193 30.187 30.300 0.133 0.000 0.861 66 R HN 0.158 nan 8.270 nan 0.000 0.440 67 V N 1.269 121.112 119.914 -0.117 0.000 2.358 67 V HA -0.222 3.899 4.120 0.003 0.000 0.246 67 V C 2.219 178.138 176.094 -0.292 0.000 1.047 67 V CA 1.631 63.812 62.300 -0.198 0.000 1.035 67 V CB -0.308 31.378 31.823 -0.229 0.000 0.658 67 V HN 0.271 nan 8.190 nan 0.000 0.452 68 I N -0.663 119.669 120.570 -0.397 0.000 2.208 68 I HA -0.327 3.845 4.170 0.003 0.000 0.245 68 I C 2.501 178.354 176.117 -0.440 0.000 1.097 68 I CA 1.833 62.854 61.300 -0.464 0.000 1.363 68 I CB -0.262 37.390 38.000 -0.581 0.000 1.051 68 I HN 0.290 nan 8.210 nan 0.000 0.413 69 M N -0.036 119.331 119.600 -0.388 0.000 2.213 69 M HA -0.182 4.300 4.480 0.003 0.000 0.263 69 M C 2.474 178.646 176.300 -0.214 0.000 1.062 69 M CA 1.801 56.933 55.300 -0.280 0.000 1.105 69 M CB -0.478 32.059 32.600 -0.106 0.000 1.385 69 M HN 0.312 nan 8.290 nan 0.000 0.417 70 A N 0.375 123.056 122.820 -0.232 0.000 1.930 70 A HA -0.132 4.190 4.320 0.003 0.000 0.217 70 A C 1.928 179.352 177.584 -0.267 0.000 1.175 70 A CA 1.349 53.216 52.037 -0.283 0.000 0.627 70 A CB -0.494 18.290 19.000 -0.359 0.000 0.815 70 A HN 0.524 nan 8.150 nan 0.000 0.443 71 E N -0.025 120.027 120.200 -0.246 0.000 2.107 71 E HA -0.093 4.259 4.350 0.003 0.000 0.191 71 E C 1.947 178.437 176.600 -0.184 0.000 0.982 71 E CA 0.834 57.106 56.400 -0.212 0.000 0.809 71 E CB -0.283 29.297 29.700 -0.201 0.000 0.756 71 E HN 0.602 nan 8.360 nan 0.000 0.459 72 L N 0.827 121.936 121.223 -0.191 0.000 1.994 72 L HA -0.173 4.169 4.340 0.003 0.000 0.208 72 L C 2.650 179.447 176.870 -0.122 0.000 1.071 72 L CA 1.139 55.894 54.840 -0.142 0.000 0.745 72 L CB -0.544 41.426 42.059 -0.148 0.000 0.892 72 L HN 0.135 nan 8.230 nan 0.000 0.431 73 A N -0.339 122.398 122.820 -0.139 0.000 2.019 73 A HA -0.172 4.150 4.320 0.003 0.000 0.219 73 A C 2.020 179.510 177.584 -0.156 0.000 1.164 73 A CA 2.075 54.036 52.037 -0.125 0.000 0.644 73 A CB -0.705 18.217 19.000 -0.131 0.000 0.805 73 A HN 0.550 nan 8.150 nan 0.000 0.449 74 T N -3.613 110.824 114.554 -0.196 0.000 3.134 74 T HA 0.247 4.599 4.350 0.003 0.000 0.260 74 T C 1.293 175.892 174.700 -0.168 0.000 1.027 74 T CA 0.401 62.367 62.100 -0.224 0.000 0.913 74 T CB 0.271 68.948 68.868 -0.319 0.000 1.046 74 T HN 0.450 nan 8.240 nan 0.000 0.553 75 K N 2.248 122.573 120.400 -0.125 0.000 2.074 75 K HA -0.119 4.203 4.320 0.003 0.000 0.209 75 K C 0.795 177.353 176.600 -0.069 0.000 1.048 75 K CA 1.730 57.963 56.287 -0.089 0.000 0.926 75 K CB -0.212 32.248 32.500 -0.067 0.000 0.713 75 K HN 0.420 nan 8.250 nan 0.000 0.444 76 N N 0.162 118.824 118.700 -0.064 0.000 2.327 76 N HA 0.015 4.757 4.740 0.003 0.000 0.231 76 N C -1.118 174.370 175.510 -0.037 0.000 1.130 76 N CA -0.299 52.729 53.050 -0.037 0.000 0.845 76 N CB 1.119 39.595 38.487 -0.019 0.000 1.073 76 N HN -0.063 nan 8.380 nan 0.000 0.496 77 S N 0.298 115.949 115.700 -0.082 0.000 2.449 77 S HA 0.256 4.728 4.470 0.003 0.000 0.310 77 S C 0.720 175.289 174.600 -0.052 0.000 1.096 77 S CA -0.801 57.341 58.200 -0.097 0.000 1.095 77 S CB 0.661 63.693 63.200 -0.280 0.000 1.007 77 S HN 0.093 nan 8.310 nan 0.000 0.474 78 K N 3.721 124.168 120.400 0.078 0.000 2.418 78 K HA 0.145 4.467 4.320 0.003 0.000 0.195 78 K C 1.169 177.888 176.600 0.199 0.000 1.035 78 K CA 0.571 56.935 56.287 0.128 0.000 1.003 78 K CB -0.063 32.536 32.500 0.165 0.000 0.793 78 K HN 0.824 nan 8.250 nan 0.000 0.494 79 W N -1.415 119.860 121.300 -0.043 0.000 2.340 79 W HA 0.397 5.058 4.660 0.002 0.000 0.250 79 W C -0.914 175.562 176.519 -0.072 0.000 0.952 79 W CA -0.379 56.944 57.345 -0.036 0.000 1.219 79 W CB 0.187 29.645 29.460 -0.004 0.000 0.921 79 W HN -0.272 nan 8.180 nan 0.000 0.603 80 V N 4.532 123.920 119.914 -0.877 0.000 2.370 80 V HA 0.292 4.414 4.120 0.003 0.000 0.279 80 V C 0.130 175.886 176.094 -0.565 0.000 1.029 80 V CA -0.225 61.492 62.300 -0.972 0.000 0.870 80 V CB 0.985 31.972 31.823 -1.392 0.000 0.984 80 V HN 0.155 nan 8.190 nan 0.000 0.451 81 E N 4.314 124.257 120.200 -0.429 0.000 2.359 81 E HA 0.752 5.104 4.350 0.003 0.000 0.266 81 E C -1.676 174.762 176.600 -0.271 0.000 0.920 81 E CA -0.862 55.367 56.400 -0.285 0.000 0.788 81 E CB 2.422 32.024 29.700 -0.164 0.000 1.279 81 E HN 0.266 nan 8.360 nan 0.000 0.438 82 V N 1.092 120.881 119.914 -0.209 0.000 2.617 82 V HA 0.310 4.432 4.120 0.003 0.000 0.298 82 V C -0.362 175.689 176.094 -0.072 0.000 1.048 82 V CA -0.511 61.683 62.300 -0.175 0.000 0.964 82 V CB 1.499 33.205 31.823 -0.195 0.000 1.004 82 V HN 0.742 nan 8.190 nan 0.000 0.466 83 D N 1.996 122.391 120.400 -0.008 0.000 2.620 83 D HA 0.195 4.837 4.640 0.003 0.000 0.252 83 D C 0.793 177.166 176.300 0.121 0.000 1.207 83 D CA -0.113 53.948 54.000 0.102 0.000 0.884 83 D CB 2.394 43.340 40.800 0.243 0.000 1.262 83 D HN 0.692 nan 8.370 nan 0.000 0.552 84 T N 0.590 115.205 114.554 0.102 0.000 3.088 84 T HA -0.060 4.292 4.350 0.003 0.000 0.259 84 T C 1.711 176.477 174.700 0.110 0.000 1.122 84 T CA -0.128 62.019 62.100 0.078 0.000 1.095 84 T CB -0.306 68.584 68.868 0.037 0.000 0.930 84 T HN 0.534 nan 8.240 nan 0.000 0.508 85 W N 2.430 123.700 121.300 -0.049 0.000 2.290 85 W HA -0.229 4.433 4.660 0.003 0.000 0.323 85 W C 2.039 178.469 176.519 -0.147 0.000 1.260 85 W CA 1.963 59.219 57.345 -0.148 0.000 1.266 85 W CB -0.296 28.959 29.460 -0.342 0.000 1.149 85 W HN 0.322 nan 8.180 nan 0.000 0.482 86 E N -0.613 119.626 120.200 0.065 0.000 2.085 86 E HA -0.230 4.122 4.350 0.003 0.000 0.194 86 E C 2.248 178.747 176.600 -0.169 0.000 0.994 86 E CA 1.926 58.249 56.400 -0.127 0.000 0.801 86 E CB -0.472 29.263 29.700 0.059 0.000 0.743 86 E HN 0.383 nan 8.360 nan 0.000 0.453 87 S N 0.337 115.997 115.700 -0.067 0.000 2.474 87 S HA -0.055 4.417 4.470 0.003 0.000 0.235 87 S C 1.838 176.389 174.600 -0.083 0.000 0.997 87 S CA 0.559 58.734 58.200 -0.042 0.000 0.949 87 S CB -0.173 63.029 63.200 0.003 0.000 0.766 87 S HN 0.186 nan 8.310 nan 0.000 0.517 88 L N 0.154 121.275 121.223 -0.170 0.000 2.529 88 L HA 0.179 4.521 4.340 0.003 0.000 0.223 88 L C 0.490 177.203 176.870 -0.262 0.000 1.113 88 L CA -0.002 54.726 54.840 -0.186 0.000 0.861 88 L CB -0.250 41.701 42.059 -0.180 0.000 1.012 88 L HN 0.238 nan 8.230 nan 0.000 0.461 89 Q N 1.211 120.783 119.800 -0.381 0.000 2.289 89 Q HA 0.025 4.367 4.340 0.003 0.000 0.273 89 Q C 0.697 176.580 176.000 -0.194 0.000 1.029 89 Q CA 0.387 55.962 55.803 -0.380 0.000 0.896 89 Q CB 1.131 29.553 28.738 -0.527 0.000 1.182 89 Q HN 0.235 nan 8.270 nan 0.000 0.385 90 K N 1.120 121.431 120.400 -0.148 0.000 2.155 90 K HA -0.047 4.275 4.320 0.003 0.000 0.203 90 K C 0.170 176.745 176.600 -0.042 0.000 1.052 90 K CA 0.787 57.028 56.287 -0.077 0.000 0.948 90 K CB 0.421 32.883 32.500 -0.063 0.000 0.728 90 K HN 0.436 nan 8.250 nan 0.000 0.448 91 E N 0.155 120.316 120.200 -0.066 0.000 2.197 91 E HA 0.026 4.378 4.350 0.003 0.000 0.281 91 E C -0.974 175.620 176.600 -0.011 0.000 0.995 91 E CA -0.699 55.692 56.400 -0.015 0.000 0.808 91 E CB 0.668 30.344 29.700 -0.039 0.000 1.093 91 E HN 0.042 nan 8.360 nan 0.000 0.394 92 W N 3.409 124.678 121.300 -0.051 0.000 2.231 92 W HA 0.022 4.684 4.660 0.003 0.000 0.341 92 W C -0.212 176.278 176.519 -0.049 0.000 1.298 92 W CA 0.275 57.603 57.345 -0.029 0.000 1.266 92 W CB 0.436 29.919 29.460 0.038 0.000 1.172 92 W HN 0.129 nan 8.180 nan 0.000 0.568 93 K N 4.062 123.785 120.400 -1.129 0.000 2.221 93 K HA 0.241 4.563 4.320 0.003 0.000 0.258 93 K C -0.905 174.807 176.600 -1.480 0.000 0.944 93 K CA -0.655 55.038 56.287 -0.989 0.000 0.823 93 K CB 1.152 33.345 32.500 -0.511 0.000 1.113 93 K HN 0.390 nan 8.250 nan 0.000 0.431 94 E N 0.759 120.311 120.200 -1.080 0.000 2.344 94 E HA 0.034 4.386 4.350 0.003 0.000 0.270 94 E C 0.473 176.877 176.600 -0.327 0.000 1.021 94 E CA 0.387 56.325 56.400 -0.769 0.000 0.887 94 E CB 0.636 30.126 29.700 -0.349 0.000 0.997 94 E HN 0.556 nan 8.360 nan 0.000 0.429 95 T N 2.832 117.289 114.554 -0.161 0.000 2.737 95 T HA -0.230 4.122 4.350 0.003 0.000 0.269 95 T C 1.657 176.387 174.700 0.050 0.000 1.040 95 T CA 1.142 63.261 62.100 0.031 0.000 1.142 95 T CB -0.153 68.854 68.868 0.232 0.000 0.861 95 T HN 0.381 nan 8.240 nan 0.000 0.456 96 L N 1.243 122.515 121.223 0.082 0.000 2.042 96 L HA -0.101 4.241 4.340 0.003 0.000 0.210 96 L C 2.129 178.981 176.870 -0.031 0.000 1.076 96 L CA 1.835 56.701 54.840 0.043 0.000 0.749 96 L CB -0.558 41.563 42.059 0.104 0.000 0.893 96 L HN 0.110 nan 8.230 nan 0.000 0.432 97 K N -1.019 119.368 120.400 -0.020 0.000 2.026 97 K HA -0.106 4.216 4.320 0.003 0.000 0.208 97 K C 1.939 178.550 176.600 0.020 0.000 1.048 97 K CA 1.601 57.892 56.287 0.006 0.000 0.929 97 K CB -0.382 32.123 32.500 0.009 0.000 0.713 97 K HN 0.284 nan 8.250 nan 0.000 0.439 98 V N 1.915 121.862 119.914 0.054 0.000 2.332 98 V HA -0.263 3.858 4.120 0.003 0.000 0.248 98 V C 2.210 178.338 176.094 0.058 0.000 1.055 98 V CA 1.655 64.027 62.300 0.119 0.000 1.038 98 V CB -0.486 31.445 31.823 0.179 0.000 0.651 98 V HN 0.266 nan 8.190 nan 0.000 0.450 99 L N -0.541 120.631 121.223 -0.085 0.000 2.046 99 L HA -0.173 4.169 4.340 0.003 0.000 0.208 99 L C 2.739 179.422 176.870 -0.312 0.000 1.077 99 L CA 1.878 56.534 54.840 -0.308 0.000 0.747 99 L CB -0.525 41.059 42.059 -0.792 0.000 0.896 99 L HN 0.242 nan 8.230 nan 0.000 0.432 100 R N -0.854 119.521 120.500 -0.208 0.000 2.073 100 R HA -0.245 4.097 4.340 0.003 0.000 0.234 100 R C 2.410 178.661 176.300 -0.082 0.000 1.134 100 R CA 1.816 57.909 56.100 -0.011 0.000 0.952 100 R CB -0.311 30.018 30.300 0.049 0.000 0.850 100 R HN 0.377 nan 8.270 nan 0.000 0.433 101 H N -0.258 118.636 119.070 -0.293 0.000 2.289 101 H HA -0.181 4.377 4.556 0.003 0.000 0.296 101 H C 1.947 176.991 175.328 -0.473 0.000 1.091 101 H CA 2.465 58.181 56.048 -0.554 0.000 1.274 101 H CB -0.176 28.892 29.762 -1.156 0.000 1.364 101 H HN 0.342 nan 8.280 nan 0.000 0.490 102 H N -0.772 118.171 119.070 -0.212 0.000 2.357 102 H HA -0.112 4.446 4.556 0.003 0.000 0.301 102 H C 2.274 177.524 175.328 -0.130 0.000 1.082 102 H CA 1.496 57.443 56.048 -0.168 0.000 1.342 102 H CB -0.130 29.599 29.762 -0.055 0.000 1.389 102 H HN 0.418 nan 8.280 nan 0.000 0.511 103 Q N 1.324 121.156 119.800 0.053 0.000 2.050 103 Q HA -0.133 4.209 4.340 0.003 0.000 0.202 103 Q C 2.088 178.090 176.000 0.004 0.000 0.980 103 Q CA 1.635 57.498 55.803 0.101 0.000 0.840 103 Q CB -0.082 28.832 28.738 0.294 0.000 0.898 103 Q HN 0.464 nan 8.270 nan 0.000 0.424 104 E N -0.320 119.837 120.200 -0.071 0.000 2.110 104 E HA -0.191 4.161 4.350 0.003 0.000 0.193 104 E C 1.794 178.285 176.600 -0.181 0.000 0.988 104 E CA 1.120 57.448 56.400 -0.119 0.000 0.804 104 E CB -0.062 29.546 29.700 -0.153 0.000 0.745 104 E HN 0.292 nan 8.360 nan 0.000 0.458 105 K N 0.791 121.010 120.400 -0.301 0.000 2.057 105 K HA -0.133 4.189 4.320 0.003 0.000 0.207 105 K C 2.004 178.526 176.600 -0.131 0.000 1.049 105 K CA 0.936 57.046 56.287 -0.295 0.000 0.931 105 K CB -0.092 32.139 32.500 -0.449 0.000 0.714 105 K HN 0.110 nan 8.250 nan 0.000 0.440 106 L N 1.247 122.429 121.223 -0.069 0.000 2.261 106 L HA -0.134 4.208 4.340 0.003 0.000 0.216 106 L C 0.252 177.112 176.870 -0.017 0.000 1.114 106 L CA 1.001 55.832 54.840 -0.015 0.000 0.777 106 L CB -0.194 41.880 42.059 0.024 0.000 0.910 106 L HN 0.253 nan 8.230 nan 0.000 0.440 107 E N 0.369 120.549 120.200 -0.033 0.000 1.932 107 E HA 0.517 4.869 4.350 0.003 0.000 0.259 107 E C -0.143 176.436 176.600 -0.036 0.000 1.099 107 E CA -0.087 56.298 56.400 -0.025 0.000 0.970 107 E CB 0.517 30.203 29.700 -0.023 0.000 1.143 107 E HN 0.323 nan 8.360 nan 0.000 0.441 148 V N 2.827 122.754 119.914 0.022 0.000 2.394 148 V HA 0.458 4.580 4.120 0.003 0.000 0.282 148 V C -2.024 174.095 176.094 0.041 0.000 1.031 148 V CA -1.481 60.836 62.300 0.027 0.000 0.881 148 V CB 0.998 32.834 31.823 0.022 0.000 0.982 148 V HN 0.818 nan 8.190 nan 0.000 0.451 149 P HA 0.067 nan 4.420 nan 0.000 0.266 149 P C -0.415 176.930 177.300 0.074 0.000 1.186 149 P CA 0.194 63.332 63.100 0.063 0.000 0.767 149 P CB 0.422 32.160 31.700 0.064 0.000 0.820 150 K N 1.236 121.688 120.400 0.086 0.000 2.159 150 K HA 0.398 4.720 4.320 0.003 0.000 0.266 150 K C -0.776 175.890 176.600 0.110 0.000 0.975 150 K CA -0.911 55.438 56.287 0.103 0.000 0.865 150 K CB 1.411 33.973 32.500 0.102 0.000 1.087 150 K HN 0.146 nan 8.250 nan 0.000 0.446 151 V N 4.343 124.350 119.914 0.155 0.000 2.432 151 V HA 0.210 4.332 4.120 0.003 0.000 0.275 151 V C -0.026 176.157 176.094 0.148 0.000 1.043 151 V CA -0.436 61.942 62.300 0.130 0.000 0.925 151 V CB 0.841 32.738 31.823 0.123 0.000 0.985 151 V HN 0.606 nan 8.190 nan 0.000 0.466 152 K N 3.985 124.429 120.400 0.074 0.000 2.371 152 K HA 0.524 4.846 4.320 0.003 0.000 0.251 152 K C -0.955 175.661 176.600 0.025 0.000 0.934 152 K CA -1.058 55.271 56.287 0.070 0.000 0.798 152 K CB 2.790 35.297 32.500 0.011 0.000 1.204 152 K HN 0.493 nan 8.250 nan 0.000 0.427 153 L N 3.258 124.505 121.223 0.040 0.000 2.361 153 L HA 0.245 4.587 4.340 0.003 0.000 0.278 153 L C -0.449 176.406 176.870 -0.025 0.000 1.113 153 L CA -0.009 54.841 54.840 0.018 0.000 0.849 153 L CB 0.152 42.251 42.059 0.066 0.000 1.155 153 L HN 0.541 nan 8.230 nan 0.000 0.452 154 L N 6.513 127.689 121.223 -0.079 0.000 2.312 154 L HA 0.631 4.973 4.340 0.003 0.000 0.281 154 L C -0.494 176.302 176.870 -0.122 0.000 1.070 154 L CA -0.373 54.374 54.840 -0.155 0.000 0.805 154 L CB 0.971 42.828 42.059 -0.336 0.000 1.174 154 L HN 1.048 nan 8.230 nan 0.000 0.434 155 C N 1.609 120.834 119.300 -0.126 0.000 3.249 155 C HA 0.790 5.252 4.460 0.003 0.000 0.350 155 C C 0.188 175.104 174.990 -0.124 0.000 1.431 155 C CA -0.371 58.585 59.018 -0.105 0.000 1.209 155 C CB 0.756 28.436 27.740 -0.099 0.000 1.546 155 C HN 0.924 nan 8.230 nan 0.000 0.450 156 G N -0.479 108.251 108.800 -0.117 0.000 2.531 156 G HA2 0.645 4.607 3.960 0.003 0.000 0.313 156 G HA3 0.645 4.607 3.960 0.003 0.000 0.313 156 G C 0.863 175.651 174.900 -0.187 0.000 1.238 156 G CA -0.115 44.907 45.100 -0.130 0.000 0.994 156 G HN 1.932 nan 8.290 nan 0.000 0.493 157 A N -0.853 121.851 122.820 -0.193 0.000 2.121 157 A HA 0.023 4.345 4.320 0.003 0.000 0.218 157 A C 1.798 179.213 177.584 -0.281 0.000 1.154 157 A CA 1.980 53.865 52.037 -0.253 0.000 0.679 157 A CB -0.434 18.439 19.000 -0.211 0.000 0.795 157 A HN 0.655 nan 8.150 nan 0.000 0.458 158 D N -0.279 120.003 120.400 -0.196 0.000 2.104 158 D HA -0.160 4.482 4.640 0.003 0.000 0.194 158 D C 1.802 177.991 176.300 -0.185 0.000 0.994 158 D CA 1.403 55.308 54.000 -0.158 0.000 0.830 158 D CB -0.108 40.637 40.800 -0.091 0.000 0.959 158 D HN 0.403 nan 8.370 nan 0.000 0.452 159 L N -0.376 120.730 121.223 -0.195 0.000 2.044 159 L HA -0.066 4.276 4.340 0.003 0.000 0.205 159 L C 2.188 178.723 176.870 -0.560 0.000 1.075 159 L CA 0.825 55.548 54.840 -0.196 0.000 0.747 159 L CB -0.348 41.645 42.059 -0.109 0.000 0.903 159 L HN 0.146 nan 8.230 nan 0.000 0.435 160 L N 0.314 121.113 121.223 -0.707 0.000 1.990 160 L HA -0.304 4.038 4.340 0.003 0.000 0.213 160 L C 2.303 178.484 176.870 -1.148 0.000 1.072 160 L CA 2.103 56.294 54.840 -1.082 0.000 0.755 160 L CB -0.667 40.971 42.059 -0.701 0.000 0.889 160 L HN 0.326 nan 8.230 nan 0.000 0.432 161 E N -0.926 118.695 120.200 -0.966 0.000 2.204 161 E HA -0.177 4.175 4.350 0.003 0.000 0.195 161 E C 2.150 178.557 176.600 -0.320 0.000 0.990 161 E CA 1.119 56.925 56.400 -0.990 0.000 0.821 161 E CB -0.163 29.151 29.700 -0.643 0.000 0.750 161 E HN 0.739 nan 8.360 nan 0.000 0.477 162 S N 0.025 115.604 115.700 -0.201 0.000 2.507 162 S HA -0.085 4.386 4.470 0.003 0.000 0.235 162 S C 1.643 176.404 174.600 0.269 0.000 0.988 162 S CA 0.322 58.584 58.200 0.103 0.000 0.944 162 S CB -0.622 62.718 63.200 0.233 0.000 0.762 162 S HN 0.294 nan 8.310 nan 0.000 0.526 163 F N 1.477 121.359 119.950 -0.114 0.000 2.307 163 F HA -0.078 4.451 4.527 0.004 0.000 0.301 163 F C 2.528 178.403 175.800 0.125 0.000 1.076 163 F CA 0.488 58.369 58.000 -0.199 0.000 1.383 163 F CB -0.115 38.787 39.000 -0.163 0.000 1.055 163 F HN 0.437 nan 8.300 nan 0.000 0.526 164 A N -0.273 122.798 122.820 0.418 0.000 2.308 164 A HA 0.238 4.560 4.320 0.003 0.000 0.217 164 A C 0.549 178.271 177.584 0.231 0.000 1.216 164 A CA -0.040 52.181 52.037 0.306 0.000 0.864 164 A CB -0.366 18.830 19.000 0.326 0.000 0.902 164 A HN -0.014 nan 8.150 nan 0.000 0.499 165 V N 2.297 122.361 119.914 0.251 0.000 2.572 165 V HA 0.142 4.264 4.120 0.003 0.000 0.291 165 V C -2.256 173.945 176.094 0.178 0.000 1.039 165 V CA -1.256 61.157 62.300 0.188 0.000 1.055 165 V CB 0.753 32.686 31.823 0.183 0.000 0.969 165 V HN 0.270 nan 8.190 nan 0.000 0.482 166 P HA 0.106 nan 4.420 nan 0.000 0.263 166 P C 0.433 177.788 177.300 0.093 0.000 1.195 166 P CA 0.392 63.550 63.100 0.097 0.000 0.762 166 P CB 0.106 31.845 31.700 0.065 0.000 0.799 167 N N 0.191 118.952 118.700 0.102 0.000 2.936 167 N HA -0.194 4.548 4.740 0.003 0.000 0.236 167 N C 0.680 176.247 175.510 0.095 0.000 0.930 167 N CA 0.673 53.774 53.050 0.085 0.000 0.966 167 N CB -1.367 37.146 38.487 0.043 0.000 1.090 167 N HN 0.298 nan 8.380 nan 0.000 0.592 168 L N -0.679 120.636 121.223 0.152 0.000 2.023 168 L HA 0.105 4.446 4.340 0.003 0.000 0.205 168 L C 0.425 177.371 176.870 0.127 0.000 1.073 168 L CA 1.767 56.689 54.840 0.136 0.000 0.745 168 L CB -0.107 42.116 42.059 0.273 0.000 0.900 168 L HN 0.278 nan 8.230 nan 0.000 0.435 169 W N 0.037 121.421 121.300 0.141 0.000 2.689 169 W HA 0.452 5.114 4.660 0.003 0.000 0.340 169 W C -0.038 176.526 176.519 0.075 0.000 1.060 169 W CA -0.819 56.610 57.345 0.140 0.000 1.218 169 W CB 0.746 30.280 29.460 0.124 0.000 1.410 169 W HN -0.302 nan 8.180 nan 0.000 0.528 170 K N 1.533 122.113 120.400 0.300 0.000 2.349 170 K HA 0.068 4.390 4.320 0.003 0.000 0.288 170 K C 1.336 178.015 176.600 0.131 0.000 1.058 170 K CA 0.186 56.579 56.287 0.177 0.000 0.953 170 K CB 1.159 33.740 32.500 0.134 0.000 0.997 170 K HN 0.619 nan 8.250 nan 0.000 0.477 171 S N 3.102 118.854 115.700 0.086 0.000 2.380 171 S HA -0.258 4.214 4.470 0.003 0.000 0.229 171 S C 1.242 175.845 174.600 0.004 0.000 1.043 171 S CA 1.796 60.012 58.200 0.027 0.000 1.038 171 S CB -0.240 62.977 63.200 0.028 0.000 0.872 171 S HN 0.675 nan 8.310 nan 0.000 0.456 172 E N 1.595 121.811 120.200 0.028 0.000 2.338 172 E HA 0.030 4.382 4.350 0.003 0.000 0.197 172 E C 1.414 178.026 176.600 0.019 0.000 1.007 172 E CA 1.030 57.441 56.400 0.019 0.000 0.849 172 E CB -0.379 29.339 29.700 0.030 0.000 0.774 172 E HN 0.566 nan 8.360 nan 0.000 0.506 173 D N 0.445 120.873 120.400 0.046 0.000 2.137 173 D HA -0.007 4.635 4.640 0.003 0.000 0.202 173 D C 1.855 178.148 176.300 -0.011 0.000 0.970 173 D CA 0.596 54.643 54.000 0.077 0.000 0.837 173 D CB -0.112 40.797 40.800 0.182 0.000 0.981 173 D HN 0.176 nan 8.370 nan 0.000 0.475 174 I N 0.916 121.393 120.570 -0.155 0.000 2.248 174 I HA -0.283 3.889 4.170 0.003 0.000 0.248 174 I C 2.157 178.117 176.117 -0.262 0.000 1.107 174 I CA 1.097 62.107 61.300 -0.483 0.000 1.373 174 I CB -0.366 37.231 38.000 -0.671 0.000 1.055 174 I HN 0.014 nan 8.210 nan 0.000 0.418 175 T N 0.083 114.550 114.554 -0.146 0.000 2.674 175 T HA -0.230 4.121 4.350 0.003 0.000 0.265 175 T C 1.851 176.457 174.700 -0.155 0.000 1.039 175 T CA 1.429 63.453 62.100 -0.127 0.000 1.150 175 T CB -0.245 68.587 68.868 -0.059 0.000 0.864 175 T HN 0.416 nan 8.240 nan 0.000 0.427 176 Q N 0.031 119.792 119.800 -0.065 0.000 2.230 176 Q HA 0.136 4.477 4.340 0.003 0.000 0.202 176 Q C 2.243 178.282 176.000 0.065 0.000 0.963 176 Q CA 0.696 56.485 55.803 -0.024 0.000 0.866 176 Q CB -0.261 28.506 28.738 0.049 0.000 0.931 176 Q HN 0.513 nan 8.270 nan 0.000 0.452 177 I N 0.286 120.912 120.570 0.094 0.000 2.113 177 I HA -0.260 3.912 4.170 0.003 0.000 0.238 177 I C 2.327 178.526 176.117 0.137 0.000 1.070 177 I CA 1.342 62.763 61.300 0.202 0.000 1.332 177 I CB -0.466 37.612 38.000 0.130 0.000 1.044 177 I HN 0.167 nan 8.210 nan 0.000 0.402 178 V N -0.849 119.072 119.914 0.010 0.000 2.427 178 V HA -0.111 4.011 4.120 0.003 0.000 0.248 178 V C 2.482 178.507 176.094 -0.115 0.000 1.051 178 V CA 1.514 63.810 62.300 -0.007 0.000 1.048 178 V CB -1.306 30.521 31.823 0.007 0.000 0.666 178 V HN 0.334 nan 8.190 nan 0.000 0.456 179 A N 1.179 123.801 122.820 -0.330 0.000 1.872 179 A HA -0.080 4.242 4.320 0.003 0.000 0.214 179 A C 2.080 179.560 177.584 -0.174 0.000 1.187 179 A CA 1.839 53.626 52.037 -0.416 0.000 0.614 179 A CB -0.666 17.955 19.000 -0.631 0.000 0.826 179 A HN 0.621 nan 8.150 nan 0.000 0.442 180 N N -2.354 116.235 118.700 -0.186 0.000 2.392 180 N HA 0.089 4.831 4.740 0.003 0.000 0.177 180 N C 0.900 176.103 175.510 -0.512 0.000 1.066 180 N CA 0.926 53.776 53.050 -0.333 0.000 0.895 180 N CB 0.033 38.264 38.487 -0.428 0.000 0.988 180 N HN 0.660 nan 8.380 nan 0.000 0.457 181 Y N -0.095 120.212 120.300 0.012 0.000 2.740 181 Y HA 0.458 5.010 4.550 0.003 0.000 0.257 181 Y C 1.411 177.339 175.900 0.047 0.000 1.064 181 Y CA 0.407 58.527 58.100 0.034 0.000 1.351 181 Y CB 0.384 38.870 38.460 0.043 0.000 1.439 181 Y HN -0.008 nan 8.280 nan 0.000 0.488 182 G N 0.375 109.307 108.800 0.220 0.000 2.334 182 G HA2 0.222 4.184 3.960 0.003 0.000 0.566 182 G HA3 0.222 4.184 3.960 0.003 0.000 0.566 182 G C -2.235 172.755 174.900 0.150 0.000 1.413 182 G CA -0.684 44.514 45.100 0.164 0.000 0.993 182 G HN 0.284 nan 8.290 nan 0.000 0.642 183 L N 0.711 122.015 121.223 0.135 0.000 2.528 183 L HA 0.702 5.044 4.340 0.003 0.000 0.267 183 L C -0.799 176.115 176.870 0.073 0.000 0.961 183 L CA -1.024 53.868 54.840 0.087 0.000 0.866 183 L CB 1.308 43.417 42.059 0.084 0.000 1.248 183 L HN 0.566 nan 8.230 nan 0.000 0.404 184 I N 5.039 125.614 120.570 0.007 0.000 2.307 184 I HA 0.214 4.386 4.170 0.003 0.000 0.287 184 I C -0.273 175.781 176.117 -0.105 0.000 1.054 184 I CA -0.361 60.913 61.300 -0.043 0.000 1.218 184 I CB 1.195 39.137 38.000 -0.097 0.000 1.398 184 I HN 0.552 nan 8.210 nan 0.000 0.475 185 C N 8.102 127.331 119.300 -0.120 0.000 2.239 185 C HA 0.526 4.988 4.460 0.003 0.000 0.325 185 C C 0.354 175.233 174.990 -0.185 0.000 1.231 185 C CA -0.286 58.638 59.018 -0.156 0.000 1.652 185 C CB -0.104 27.540 27.740 -0.160 0.000 2.284 185 C HN 0.544 nan 8.230 nan 0.000 0.499 186 V N 6.362 126.171 119.914 -0.175 0.000 2.509 186 V HA 0.765 4.887 4.120 0.003 0.000 0.284 186 V C 0.532 176.523 176.094 -0.171 0.000 1.047 186 V CA 0.308 62.502 62.300 -0.177 0.000 0.952 186 V CB 1.687 33.427 31.823 -0.138 0.000 0.988 186 V HN 1.001 nan 8.190 nan 0.000 0.469 187 T N 3.723 118.159 114.554 -0.197 0.000 2.831 187 T HA 0.302 4.654 4.350 0.003 0.000 0.333 187 T C 0.400 174.958 174.700 -0.236 0.000 1.684 187 T CA -0.622 61.365 62.100 -0.188 0.000 1.049 187 T CB 1.333 70.095 68.868 -0.176 0.000 1.518 187 T HN 0.591 nan 8.240 nan 0.000 0.491 188 R N 1.211 121.594 120.500 -0.196 0.000 2.161 188 R HA 0.336 4.678 4.340 0.003 0.000 0.213 188 R C 1.061 177.242 176.300 -0.198 0.000 1.055 188 R CA 0.911 56.886 56.100 -0.208 0.000 0.996 188 R CB 0.123 30.349 30.300 -0.124 0.000 0.901 188 R HN 0.535 nan 8.270 nan 0.000 0.456 189 A N 0.801 123.530 122.820 -0.150 0.000 2.969 189 A HA 0.382 4.703 4.320 0.003 0.000 0.328 189 A C 1.051 178.567 177.584 -0.113 0.000 1.355 189 A CA -0.391 51.581 52.037 -0.107 0.000 1.018 189 A CB 0.389 19.348 19.000 -0.069 0.000 1.159 189 A HN 0.324 nan 8.150 nan 0.000 0.505 190 G N 0.770 109.482 108.800 -0.147 0.000 2.422 190 G HA2 -0.229 3.733 3.960 0.003 0.000 0.218 190 G HA3 -0.229 3.733 3.960 0.003 0.000 0.218 190 G C 1.362 176.237 174.900 -0.042 0.000 1.140 190 G CA 0.912 45.938 45.100 -0.122 0.000 0.775 190 G HN 0.632 nan 8.290 nan 0.000 0.545 191 N N 0.709 119.401 118.700 -0.014 0.000 2.216 191 N HA -0.089 4.653 4.740 0.003 0.000 0.183 191 N C 1.520 177.057 175.510 0.045 0.000 1.017 191 N CA 1.254 54.320 53.050 0.026 0.000 0.861 191 N CB -0.004 38.502 38.487 0.032 0.000 0.986 191 N HN 0.175 nan 8.380 nan 0.000 0.428 192 D N 0.520 120.937 120.400 0.029 0.000 2.144 192 D HA -0.031 4.611 4.640 0.003 0.000 0.200 192 D C 1.850 178.202 176.300 0.086 0.000 0.978 192 D CA 0.952 54.985 54.000 0.055 0.000 0.833 192 D CB -0.222 40.590 40.800 0.020 0.000 0.961 192 D HN 0.273 nan 8.370 nan 0.000 0.470 193 A N 0.565 123.401 122.820 0.027 0.000 1.898 193 A HA -0.193 4.129 4.320 0.003 0.000 0.216 193 A C 2.091 179.756 177.584 0.134 0.000 1.181 193 A CA 1.107 53.160 52.037 0.025 0.000 0.620 193 A CB -0.387 18.576 19.000 -0.062 0.000 0.819 193 A HN 0.039 nan 8.150 nan 0.000 0.442 194 Q N -0.192 119.671 119.800 0.106 0.000 2.061 194 Q HA -0.200 4.142 4.340 0.003 0.000 0.204 194 Q C 2.103 178.242 176.000 0.231 0.000 0.984 194 Q CA 1.978 57.868 55.803 0.145 0.000 0.846 194 Q CB -0.405 28.394 28.738 0.101 0.000 0.902 194 Q HN 0.799 nan 8.270 nan 0.000 0.421 195 K N -0.164 120.363 120.400 0.212 0.000 2.026 195 K HA -0.148 4.174 4.320 0.003 0.000 0.208 195 K C 2.042 178.824 176.600 0.303 0.000 1.048 195 K CA 1.042 57.486 56.287 0.260 0.000 0.929 195 K CB -0.313 32.297 32.500 0.184 0.000 0.713 195 K HN 0.096 nan 8.250 nan 0.000 0.439 196 F N 1.581 121.601 119.950 0.118 0.000 2.161 196 F HA -0.179 4.350 4.527 0.004 0.000 0.300 196 F C 1.720 177.582 175.800 0.104 0.000 1.089 196 F CA 1.380 59.429 58.000 0.082 0.000 1.282 196 F CB 0.025 39.044 39.000 0.031 0.000 1.010 196 F HN 0.013 nan 8.300 nan 0.000 0.485 197 I N -0.924 119.842 120.570 0.326 0.000 2.233 197 I HA -0.285 3.887 4.170 0.003 0.000 0.243 197 I C 2.246 178.522 176.117 0.265 0.000 1.093 197 I CA 1.385 62.846 61.300 0.268 0.000 1.380 197 I CB -0.746 37.414 38.000 0.266 0.000 1.067 197 I HN 0.238 nan 8.210 nan 0.000 0.413 198 Y N 2.136 122.576 120.300 0.233 0.000 2.333 198 Y HA -0.185 4.367 4.550 0.003 0.000 0.290 198 Y C 2.003 177.910 175.900 0.012 0.000 1.144 198 Y CA 1.401 59.636 58.100 0.225 0.000 1.228 198 Y CB -0.365 38.176 38.460 0.135 0.000 0.985 198 Y HN 0.195 nan 8.280 nan 0.000 0.542 199 E N 0.161 120.175 120.200 -0.310 0.000 2.502 199 E HA 0.010 4.362 4.350 0.003 0.000 0.194 199 E C 0.111 176.489 176.600 -0.370 0.000 1.062 199 E CA 0.454 56.578 56.400 -0.460 0.000 0.867 199 E CB 0.049 29.587 29.700 -0.270 0.000 0.888 199 E HN 0.223 nan 8.360 nan 0.000 0.510 200 S N 0.392 115.932 115.700 -0.267 0.000 2.605 200 S HA 0.125 4.597 4.470 0.003 0.000 0.308 200 S C 0.221 174.791 174.600 -0.049 0.000 1.113 200 S CA -0.858 57.236 58.200 -0.178 0.000 1.049 200 S CB 1.426 64.515 63.200 -0.186 0.000 1.001 200 S HN -0.138 nan 8.310 nan 0.000 0.480 201 D N 3.532 123.900 120.400 -0.055 0.000 2.117 201 D HA -0.103 4.539 4.640 0.003 0.000 0.197 201 D C 2.085 178.444 176.300 0.099 0.000 0.987 201 D CA 1.178 55.191 54.000 0.021 0.000 0.829 201 D CB -0.231 40.559 40.800 -0.017 0.000 0.961 201 D HN 0.425 nan 8.370 nan 0.000 0.460 202 V N 1.233 121.194 119.914 0.077 0.000 2.295 202 V HA -0.219 3.903 4.120 0.003 0.000 0.246 202 V C 2.692 178.907 176.094 0.201 0.000 1.049 202 V CA 1.193 63.578 62.300 0.141 0.000 1.024 202 V CB -0.556 31.321 31.823 0.090 0.000 0.648 202 V HN 0.189 nan 8.190 nan 0.000 0.447 203 L N -0.889 120.424 121.223 0.150 0.000 1.976 203 L HA -0.217 4.125 4.340 0.003 0.000 0.209 203 L C 2.509 179.469 176.870 0.151 0.000 1.071 203 L CA 2.327 57.270 54.840 0.171 0.000 0.746 203 L CB -0.780 41.388 42.059 0.181 0.000 0.890 203 L HN 0.582 nan 8.230 nan 0.000 0.432 204 W N 2.318 123.627 121.300 0.016 0.000 2.302 204 W HA -0.331 4.331 4.660 0.003 0.000 0.320 204 W C 2.524 179.030 176.519 -0.021 0.000 1.241 204 W CA 2.373 59.722 57.345 0.007 0.000 1.264 204 W CB -0.364 29.081 29.460 -0.025 0.000 1.154 204 W HN 0.204 nan 8.180 nan 0.000 0.483 205 K N -0.462 119.961 120.400 0.037 0.000 2.089 205 K HA -0.256 4.066 4.320 0.003 0.000 0.210 205 K C 1.539 177.887 176.600 -0.419 0.000 1.048 205 K CA 2.009 58.179 56.287 -0.195 0.000 0.926 205 K CB -0.772 31.594 32.500 -0.224 0.000 0.714 205 K HN 0.230 nan 8.250 nan 0.000 0.448 206 H N 0.155 119.173 119.070 -0.088 0.000 2.537 206 H HA 0.062 4.620 4.556 0.003 0.000 0.295 206 H C 1.414 176.659 175.328 -0.138 0.000 1.054 206 H CA 0.331 56.325 56.048 -0.090 0.000 1.156 206 H CB 0.292 30.034 29.762 -0.033 0.000 1.468 206 H HN 0.372 nan 8.280 nan 0.000 0.551 207 R N 0.931 121.320 120.500 -0.186 0.000 2.226 207 R HA -0.139 4.203 4.340 0.003 0.000 0.246 207 R C 1.522 177.688 176.300 -0.223 0.000 1.161 207 R CA 1.750 57.707 56.100 -0.238 0.000 0.997 207 R CB -0.471 29.541 30.300 -0.481 0.000 0.870 207 R HN 0.131 nan 8.270 nan 0.000 0.465 208 S N -0.391 115.196 115.700 -0.188 0.000 2.515 208 S HA -0.050 4.422 4.470 0.003 0.000 0.231 208 S C 1.239 175.736 174.600 -0.172 0.000 0.987 208 S CA 0.990 59.095 58.200 -0.158 0.000 0.936 208 S CB -0.248 62.905 63.200 -0.079 0.000 0.766 208 S HN 0.574 nan 8.310 nan 0.000 0.528 209 N N 0.149 118.783 118.700 -0.110 0.000 2.236 209 N HA 0.357 5.099 4.740 0.003 0.000 0.196 209 N C -0.792 174.665 175.510 -0.088 0.000 1.114 209 N CA -0.066 52.964 53.050 -0.034 0.000 0.859 209 N CB 0.369 38.896 38.487 0.067 0.000 0.982 209 N HN 0.380 nan 8.380 nan 0.000 0.493 210 I N 1.589 122.031 120.570 -0.214 0.000 2.354 210 I HA 0.176 4.348 4.170 0.003 0.000 0.286 210 I C -0.524 175.425 176.117 -0.280 0.000 1.007 210 I CA -0.560 60.663 61.300 -0.128 0.000 1.167 210 I CB 0.907 38.883 38.000 -0.040 0.000 1.320 210 I HN 0.039 nan 8.210 nan 0.000 0.458 211 H N 6.115 125.160 119.070 -0.041 0.000 2.623 211 H HA 0.296 4.854 4.556 0.003 0.000 0.299 211 H C -0.463 174.733 175.328 -0.220 0.000 1.052 211 H CA -0.701 55.297 56.048 -0.085 0.000 1.231 211 H CB 1.768 31.509 29.762 -0.036 0.000 1.389 211 H HN 0.240 nan 8.280 nan 0.000 0.469 212 V N 4.983 124.825 119.914 -0.121 0.000 2.470 212 V HA 0.021 4.143 4.120 0.003 0.000 0.276 212 V C 0.494 176.389 176.094 -0.332 0.000 1.040 212 V CA -0.328 61.866 62.300 -0.177 0.000 1.008 212 V CB 1.089 32.849 31.823 -0.104 0.000 0.990 212 V HN 0.438 nan 8.190 nan 0.000 0.477 213 V N 5.732 125.419 119.914 -0.379 0.000 2.417 213 V HA 0.379 4.501 4.120 0.003 0.000 0.291 213 V C 0.182 176.085 176.094 -0.317 0.000 1.024 213 V CA -0.993 61.029 62.300 -0.464 0.000 0.861 213 V CB 1.738 33.266 31.823 -0.492 0.000 0.985 213 V HN 0.823 nan 8.190 nan 0.000 0.436 214 N N 3.629 122.147 118.700 -0.303 0.000 2.497 214 N HA 0.148 4.890 4.740 0.003 0.000 0.271 214 N C -0.150 175.021 175.510 -0.565 0.000 1.142 214 N CA -0.044 52.682 53.050 -0.540 0.000 0.965 214 N CB 1.624 39.667 38.487 -0.739 0.000 1.077 214 N HN 0.776 nan 8.380 nan 0.000 0.462 215 E N 2.322 122.176 120.200 -0.577 0.000 2.103 215 E HA 0.112 4.464 4.350 0.003 0.000 0.254 215 E C 0.014 176.401 176.600 -0.356 0.000 0.940 215 E CA -0.549 55.652 56.400 -0.331 0.000 0.771 215 E CB 0.242 29.818 29.700 -0.206 0.000 1.153 215 E HN 0.572 nan 8.360 nan 0.000 0.428 216 W N 3.225 124.533 121.300 0.013 0.000 2.436 216 W HA 0.065 4.727 4.660 0.002 0.000 0.284 216 W C 0.614 177.140 176.519 0.011 0.000 1.225 216 W CA -0.379 56.974 57.345 0.013 0.000 1.271 216 W CB 0.250 29.721 29.460 0.019 0.000 1.114 216 W HN 0.415 nan 8.180 nan 0.000 0.559 217 I N 1.812 122.490 120.570 0.179 0.000 2.329 217 I HA 0.112 4.284 4.170 0.003 0.000 0.295 217 I C 0.761 176.911 176.117 0.056 0.000 1.109 217 I CA -0.459 60.908 61.300 0.113 0.000 1.297 217 I CB 0.259 38.313 38.000 0.091 0.000 1.433 217 I HN -0.139 nan 8.210 nan 0.000 0.509 218 A N 6.760 129.613 122.820 0.054 0.000 2.512 218 A HA -0.021 4.301 4.320 0.003 0.000 0.278 218 A C 0.296 177.885 177.584 0.008 0.000 1.128 218 A CA 0.316 52.366 52.037 0.021 0.000 0.818 218 A CB -0.519 18.498 19.000 0.029 0.000 1.044 218 A HN 0.853 nan 8.150 nan 0.000 0.526 219 N N 1.680 120.374 118.700 -0.010 0.000 2.346 219 N HA 0.426 5.168 4.740 0.003 0.000 0.289 219 N C -1.256 174.233 175.510 -0.034 0.000 1.027 219 N CA -0.436 52.604 53.050 -0.017 0.000 0.864 219 N CB 1.364 39.842 38.487 -0.014 0.000 1.370 219 N HN 0.534 nan 8.380 nan 0.000 0.481 220 D N 4.525 124.905 120.400 -0.033 0.000 2.997 220 D HA 0.187 4.829 4.640 0.003 0.000 0.362 220 D C -0.740 175.531 176.300 -0.047 0.000 1.298 220 D CA -0.335 53.639 54.000 -0.043 0.000 0.756 220 D CB 0.036 40.817 40.800 -0.032 0.000 1.216 220 D HN 0.451 nan 8.370 nan 0.000 0.496 221 I N 2.178 122.708 120.570 -0.066 0.000 2.270 221 I HA 0.089 4.261 4.170 0.003 0.000 0.294 221 I C 0.693 176.750 176.117 -0.099 0.000 1.164 221 I CA -0.351 60.907 61.300 -0.070 0.000 1.680 221 I CB -0.247 37.712 38.000 -0.068 0.000 1.494 221 I HN 0.287 nan 8.210 nan 0.000 0.767 222 S N 1.981 117.643 115.700 -0.064 0.000 2.564 222 S HA 0.145 4.617 4.470 0.003 0.000 0.278 222 S C 1.279 175.864 174.600 -0.024 0.000 1.333 222 S CA -0.642 57.532 58.200 -0.043 0.000 1.048 222 S CB 1.638 64.822 63.200 -0.027 0.000 0.900 222 S HN 0.476 nan 8.310 nan 0.000 0.505 223 S N 2.614 118.329 115.700 0.025 0.000 2.370 223 S HA -0.121 4.351 4.470 0.003 0.000 0.226 223 S C 1.971 176.532 174.600 -0.064 0.000 1.033 223 S CA 1.890 60.095 58.200 0.009 0.000 1.011 223 S CB -0.886 62.349 63.200 0.059 0.000 0.852 223 S HN 0.904 nan 8.310 nan 0.000 0.457 224 T N 2.022 116.554 114.554 -0.037 0.000 2.720 224 T HA -0.084 4.268 4.350 0.003 0.000 0.268 224 T C 1.722 176.393 174.700 -0.048 0.000 1.037 224 T CA 1.168 63.243 62.100 -0.042 0.000 1.144 224 T CB -0.182 68.674 68.868 -0.020 0.000 0.864 224 T HN 0.425 nan 8.240 nan 0.000 0.444 225 K N 0.232 120.607 120.400 -0.041 0.000 2.217 225 K HA 0.071 4.393 4.320 0.003 0.000 0.202 225 K C 2.077 178.649 176.600 -0.047 0.000 1.051 225 K CA 0.539 56.805 56.287 -0.035 0.000 0.952 225 K CB -0.066 32.419 32.500 -0.026 0.000 0.736 225 K HN 0.232 nan 8.250 nan 0.000 0.453 226 I N 1.500 122.029 120.570 -0.070 0.000 2.163 226 I HA -0.233 3.939 4.170 0.003 0.000 0.240 226 I C 2.177 178.215 176.117 -0.132 0.000 1.081 226 I CA 1.481 62.727 61.300 -0.090 0.000 1.353 226 I CB -0.945 36.990 38.000 -0.108 0.000 1.054 226 I HN 0.160 nan 8.210 nan 0.000 0.407 227 R N 0.173 120.543 120.500 -0.217 0.000 2.105 227 R HA -0.211 4.131 4.340 0.003 0.000 0.239 227 R C 2.342 178.604 176.300 -0.063 0.000 1.135 227 R CA 1.513 57.478 56.100 -0.224 0.000 0.967 227 R CB -0.477 29.679 30.300 -0.240 0.000 0.861 227 R HN 0.327 nan 8.270 nan 0.000 0.442 228 R N 0.930 121.402 120.500 -0.047 0.000 2.081 228 R HA -0.126 4.216 4.340 0.003 0.000 0.235 228 R C 2.220 178.516 176.300 -0.006 0.000 1.131 228 R CA 1.608 57.699 56.100 -0.014 0.000 0.960 228 R CB -0.283 30.009 30.300 -0.014 0.000 0.856 228 R HN 0.229 nan 8.270 nan 0.000 0.436 229 A N 1.043 123.854 122.820 -0.014 0.000 1.877 229 A HA -0.127 4.195 4.320 0.003 0.000 0.216 229 A C 2.215 179.805 177.584 0.009 0.000 1.186 229 A CA 1.423 53.459 52.037 -0.002 0.000 0.620 229 A CB -0.678 18.319 19.000 -0.004 0.000 0.822 229 A HN 0.361 nan 8.150 nan 0.000 0.443 230 L N -0.833 120.396 121.223 0.010 0.000 1.990 230 L HA -0.271 4.071 4.340 0.003 0.000 0.213 230 L C 2.857 179.758 176.870 0.051 0.000 1.072 230 L CA 1.934 56.800 54.840 0.043 0.000 0.755 230 L CB -0.586 41.524 42.059 0.084 0.000 0.889 230 L HN 0.378 nan 8.230 nan 0.000 0.432 231 R N -0.133 120.399 120.500 0.053 0.000 2.170 231 R HA -0.164 4.177 4.340 0.003 0.000 0.242 231 R C 2.126 178.444 176.300 0.030 0.000 1.145 231 R CA 1.180 57.309 56.100 0.048 0.000 0.984 231 R CB -0.318 30.009 30.300 0.045 0.000 0.869 231 R HN 0.432 nan 8.270 nan 0.000 0.455 232 R N -0.464 120.049 120.500 0.022 0.000 2.317 232 R HA 0.086 4.428 4.340 0.003 0.000 0.208 232 R C 0.851 177.160 176.300 0.015 0.000 0.914 232 R CA 0.498 56.608 56.100 0.016 0.000 1.060 232 R CB 0.621 30.928 30.300 0.012 0.000 1.015 232 R HN 0.353 nan 8.270 nan 0.000 0.498 233 G N 1.667 110.478 108.800 0.018 0.000 2.160 233 G HA2 -0.298 3.664 3.960 0.003 0.000 0.244 233 G HA3 -0.298 3.664 3.960 0.003 0.000 0.244 233 G C -0.179 174.729 174.900 0.013 0.000 1.022 233 G CA -0.019 45.090 45.100 0.015 0.000 0.741 233 G HN 0.334 nan 8.290 nan 0.000 0.508 234 Q N -0.196 119.612 119.800 0.014 0.000 2.205 234 Q HA 0.595 4.937 4.340 0.003 0.000 0.249 234 Q C 0.546 176.555 176.000 0.014 0.000 0.948 234 Q CA -0.188 55.624 55.803 0.014 0.000 0.895 234 Q CB 1.478 30.224 28.738 0.014 0.000 1.249 234 Q HN 0.285 nan 8.270 nan 0.000 0.458 235 S N 0.881 116.591 115.700 0.018 0.000 2.549 235 S HA 0.178 4.650 4.470 0.003 0.000 0.283 235 S C 0.412 175.023 174.600 0.018 0.000 1.320 235 S CA -0.342 57.868 58.200 0.016 0.000 1.058 235 S CB 0.042 63.261 63.200 0.031 0.000 0.882 235 S HN 0.581 nan 8.310 nan 0.000 0.498 236 I N 2.052 122.624 120.570 0.004 0.000 3.833 236 I HA 0.487 4.659 4.170 0.003 0.000 0.328 236 I C 0.367 176.475 176.117 -0.016 0.000 1.554 236 I CA -0.742 60.561 61.300 0.005 0.000 1.116 236 I CB 0.142 38.143 38.000 0.001 0.000 1.182 236 I HN 0.407 nan 8.210 nan 0.000 0.459 237 R N 1.194 121.661 120.500 -0.054 0.000 2.543 237 R HA 0.137 4.479 4.340 0.003 0.000 0.277 237 R C -0.371 175.851 176.300 -0.130 0.000 1.074 237 R CA 0.512 56.475 56.100 -0.227 0.000 1.076 237 R CB 0.160 30.197 30.300 -0.439 0.000 0.993 237 R HN 0.446 nan 8.270 nan 0.000 0.459 238 Y N 0.817 121.125 120.300 0.014 0.000 4.929 238 Y HA -0.309 4.243 4.550 0.003 0.000 0.252 238 Y C 0.613 176.518 175.900 0.009 0.000 0.950 238 Y CA 0.494 58.601 58.100 0.012 0.000 1.935 238 Y CB -1.519 36.947 38.460 0.011 0.000 1.440 238 Y HN 0.573 nan 8.280 nan 0.000 0.567 239 L N -0.550 120.732 121.223 0.098 0.000 2.575 239 L HA 0.294 4.636 4.340 0.003 0.000 0.228 239 L C 0.761 177.651 176.870 0.034 0.000 1.075 239 L CA 0.556 55.432 54.840 0.059 0.000 0.867 239 L CB 0.766 42.847 42.059 0.036 0.000 1.097 239 L HN 0.119 nan 8.230 nan 0.000 0.485 240 V N -4.757 115.172 119.914 0.025 0.000 3.078 240 V HA 0.637 4.759 4.120 0.003 0.000 0.311 240 V C -2.834 173.266 176.094 0.010 0.000 1.138 240 V CA -2.440 59.874 62.300 0.023 0.000 1.007 240 V CB 1.586 33.427 31.823 0.029 0.000 1.045 240 V HN -0.181 nan 8.190 nan 0.000 0.432 241 P HA 0.248 nan 4.420 nan 0.000 0.269 241 P C -0.053 177.237 177.300 -0.016 0.000 1.215 241 P CA 0.114 63.213 63.100 -0.002 0.000 0.780 241 P CB 0.525 32.219 31.700 -0.010 0.000 0.898 242 D N 0.991 121.372 120.400 -0.032 0.000 2.104 242 D HA -0.138 4.504 4.640 0.003 0.000 0.194 242 D C 1.890 178.185 176.300 -0.009 0.000 0.994 242 D CA 1.453 55.425 54.000 -0.046 0.000 0.830 242 D CB -0.427 40.339 40.800 -0.056 0.000 0.959 242 D HN 0.324 nan 8.370 nan 0.000 0.452 243 L N 0.228 121.453 121.223 0.003 0.000 2.079 243 L HA -0.174 4.168 4.340 0.003 0.000 0.210 243 L C 2.494 179.404 176.870 0.067 0.000 1.081 243 L CA 0.631 55.488 54.840 0.029 0.000 0.752 243 L CB -0.347 41.716 42.059 0.007 0.000 0.896 243 L HN -0.019 nan 8.230 nan 0.000 0.433 244 V N -0.578 119.363 119.914 0.044 0.000 2.323 244 V HA -0.277 3.845 4.120 0.003 0.000 0.244 244 V C 2.458 178.626 176.094 0.123 0.000 1.041 244 V CA 1.762 64.108 62.300 0.078 0.000 1.025 244 V CB -0.463 31.385 31.823 0.042 0.000 0.656 244 V HN 0.530 nan 8.190 nan 0.000 0.451 245 Q N 0.183 120.022 119.800 0.064 0.000 2.061 245 Q HA -0.291 4.051 4.340 0.003 0.000 0.204 245 Q C 2.203 178.239 176.000 0.059 0.000 0.984 245 Q CA 2.328 58.161 55.803 0.051 0.000 0.846 245 Q CB -0.099 28.632 28.738 -0.012 0.000 0.902 245 Q HN 0.727 nan 8.270 nan 0.000 0.421 246 E N -0.482 119.746 120.200 0.047 0.000 2.058 246 E HA -0.233 4.119 4.350 0.003 0.000 0.194 246 E C 1.786 178.417 176.600 0.052 0.000 0.997 246 E CA 1.604 58.022 56.400 0.031 0.000 0.801 246 E CB -0.340 29.375 29.700 0.025 0.000 0.746 246 E HN 0.447 nan 8.360 nan 0.000 0.450 247 Y N 0.880 121.188 120.300 0.015 0.000 2.207 247 Y HA -0.229 4.322 4.550 0.003 0.000 0.287 247 Y C 1.882 177.834 175.900 0.085 0.000 1.156 247 Y CA 1.524 59.665 58.100 0.070 0.000 1.182 247 Y CB 0.000 38.525 38.460 0.108 0.000 0.979 247 Y HN 0.004 nan 8.280 nan 0.000 0.521 248 I N -0.187 120.506 120.570 0.205 0.000 2.286 248 I HA -0.233 3.939 4.170 0.003 0.000 0.245 248 I C 2.174 178.296 176.117 0.008 0.000 1.104 248 I CA 1.158 62.539 61.300 0.136 0.000 1.397 248 I CB -0.363 37.774 38.000 0.228 0.000 1.072 248 I HN 0.226 nan 8.210 nan 0.000 0.417 249 E N 1.055 121.248 120.200 -0.011 0.000 2.077 249 E HA -0.271 4.081 4.350 0.003 0.000 0.193 249 E C 2.027 178.552 176.600 -0.125 0.000 0.989 249 E CA 1.132 57.504 56.400 -0.047 0.000 0.800 249 E CB -0.325 29.350 29.700 -0.041 0.000 0.746 249 E HN 0.459 nan 8.360 nan 0.000 0.452 250 K N 0.256 120.520 120.400 -0.226 0.000 2.057 250 K HA -0.140 4.182 4.320 0.003 0.000 0.207 250 K C 1.617 177.913 176.600 -0.506 0.000 1.049 250 K CA 1.159 57.208 56.287 -0.398 0.000 0.931 250 K CB 0.042 32.203 32.500 -0.565 0.000 0.714 250 K HN 0.197 nan 8.250 nan 0.000 0.440 251 H N 0.230 119.133 119.070 -0.277 0.000 2.551 251 H HA 0.150 4.708 4.556 0.003 0.000 0.271 251 H C -0.064 175.134 175.328 -0.218 0.000 0.984 251 H CA 0.054 55.930 56.048 -0.286 0.000 1.164 251 H CB 0.233 29.711 29.762 -0.473 0.000 1.437 251 H HN 0.304 nan 8.280 nan 0.000 0.550 252 N N 1.320 119.969 118.700 -0.085 0.000 2.716 252 N HA -0.196 4.546 4.740 0.003 0.000 0.250 252 N C 1.193 176.641 175.510 -0.104 0.000 1.033 252 N CA 0.286 53.300 53.050 -0.061 0.000 0.727 252 N CB -1.231 37.228 38.487 -0.046 0.000 0.950 252 N HN 0.402 nan 8.380 nan 0.000 0.541 253 L N -1.384 119.729 121.223 -0.184 0.000 2.129 253 L HA -0.164 4.178 4.340 0.003 0.000 0.212 253 L C 0.519 177.032 176.870 -0.595 0.000 1.087 253 L CA 1.669 56.248 54.840 -0.435 0.000 0.757 253 L CB -0.267 41.447 42.059 -0.576 0.000 0.896 253 L HN 0.249 nan 8.230 nan 0.000 0.434 254 Y N -0.790 119.509 120.300 -0.001 0.000 2.377 254 Y HA 0.454 5.005 4.550 0.003 0.000 0.339 254 Y C 0.339 176.243 175.900 0.006 0.000 1.011 254 Y CA -0.541 57.565 58.100 0.010 0.000 1.093 254 Y CB 1.877 40.350 38.460 0.021 0.000 1.201 254 Y HN -0.034 nan 8.280 nan 0.000 0.455 255 S N -0.689 115.102 115.700 0.152 0.000 2.643 255 S HA 0.253 4.725 4.470 0.003 0.000 0.266 255 S C 0.095 174.739 174.600 0.072 0.000 1.130 255 S CA -0.594 57.658 58.200 0.087 0.000 0.817 255 S CB 0.843 64.067 63.200 0.040 0.000 1.107 255 S HN 0.432 nan 8.310 nan 0.000 0.471 256 S N 0.902 116.631 115.700 0.048 0.000 2.369 256 S HA -0.218 4.254 4.470 0.003 0.000 0.225 256 S C 1.643 176.263 174.600 0.033 0.000 1.043 256 S CA 1.961 60.182 58.200 0.036 0.000 1.074 256 S CB -0.844 62.370 63.200 0.024 0.000 0.962 256 S HN 0.776 nan 8.310 nan 0.000 0.433 257 E N 0.756 120.971 120.200 0.025 0.000 2.097 257 E HA -0.189 4.163 4.350 0.003 0.000 0.196 257 E C 2.202 178.816 176.600 0.024 0.000 1.000 257 E CA 1.548 57.958 56.400 0.018 0.000 0.804 257 E CB -0.150 29.555 29.700 0.009 0.000 0.740 257 E HN 0.647 nan 8.360 nan 0.000 0.454 258 S N 0.016 115.735 115.700 0.031 0.000 2.428 258 S HA -0.133 4.339 4.470 0.003 0.000 0.230 258 S C 1.807 176.451 174.600 0.073 0.000 1.014 258 S CA 1.069 59.293 58.200 0.039 0.000 0.957 258 S CB 0.004 63.214 63.200 0.017 0.000 0.784 258 S HN 0.141 nan 8.310 nan 0.000 0.499 259 E N 1.732 121.980 120.200 0.080 0.000 2.268 259 E HA -0.045 4.307 4.350 0.003 0.000 0.195 259 E C 1.207 177.833 176.600 0.043 0.000 0.995 259 E CA 0.917 57.362 56.400 0.074 0.000 0.836 259 E CB -0.392 29.346 29.700 0.063 0.000 0.763 259 E HN 0.514 nan 8.360 nan 0.000 0.491 260 D N -0.204 120.215 120.400 0.032 0.000 2.349 260 D HA -0.005 4.637 4.640 0.003 0.000 0.215 260 D C 0.000 176.308 176.300 0.012 0.000 1.016 260 D CA 0.099 54.109 54.000 0.017 0.000 0.870 260 D CB 0.129 40.936 40.800 0.012 0.000 0.917 260 D HN 0.116 nan 8.370 nan 0.000 0.524 261 R N 1.503 122.015 120.500 0.020 0.000 2.583 261 R HA -0.043 4.299 4.340 0.003 0.000 0.274 261 R C 0.614 176.915 176.300 0.002 0.000 0.998 261 R CA 0.206 56.314 56.100 0.014 0.000 1.081 261 R CB 0.171 30.487 30.300 0.026 0.000 0.940 261 R HN 0.031 nan 8.270 nan 0.000 0.413 262 N N -1.209 117.485 118.700 -0.010 0.000 2.828 262 N HA -0.191 4.551 4.740 0.003 0.000 0.248 262 N C -0.548 174.941 175.510 -0.035 0.000 1.044 262 N CA 1.239 54.272 53.050 -0.029 0.000 0.851 262 N CB -1.276 37.186 38.487 -0.041 0.000 1.136 262 N HN 0.766 nan 8.380 nan 0.000 0.572 263 A N 0.047 122.853 122.820 -0.023 0.000 2.520 263 A HA 0.458 4.780 4.320 0.003 0.000 0.235 263 A C 1.757 179.322 177.584 -0.031 0.000 1.065 263 A CA 1.320 53.342 52.037 -0.024 0.000 0.764 263 A CB -0.238 18.754 19.000 -0.014 0.000 1.002 263 A HN 1.274 nan 8.150 nan 0.000 0.502 264 G N 0.399 109.178 108.800 -0.035 0.000 2.228 264 G HA2 -0.217 3.745 3.960 0.003 0.000 0.270 264 G HA3 -0.217 3.745 3.960 0.003 0.000 0.270 264 G C 0.353 175.224 174.900 -0.047 0.000 0.976 264 G CA 0.529 45.608 45.100 -0.036 0.000 0.636 264 G HN 1.431 nan 8.290 nan 0.000 0.542 265 V N 1.793 121.672 119.914 -0.058 0.000 2.567 265 V HA 0.531 4.653 4.120 0.003 0.000 0.289 265 V C 1.016 177.048 176.094 -0.105 0.000 1.049 265 V CA -0.653 61.602 62.300 -0.074 0.000 0.969 265 V CB 1.661 33.440 31.823 -0.073 0.000 0.995 265 V HN 0.315 nan 8.190 nan 0.000 0.471 266 I N 4.310 124.812 120.570 -0.114 0.000 2.395 266 I HA 0.172 4.344 4.170 0.003 0.000 0.289 266 I C 0.086 176.068 176.117 -0.226 0.000 1.023 266 I CA -0.548 60.664 61.300 -0.146 0.000 1.350 266 I CB 0.954 38.884 38.000 -0.117 0.000 1.409 266 I HN 0.402 nan 8.210 nan 0.000 0.507 267 L N 6.394 127.436 121.223 -0.302 0.000 2.615 267 L HA -0.083 4.259 4.340 0.003 0.000 0.284 267 L C 1.473 178.022 176.870 -0.536 0.000 1.237 267 L CA 0.867 55.397 54.840 -0.517 0.000 0.905 267 L CB 0.502 42.229 42.059 -0.554 0.000 1.149 267 L HN 0.847 nan 8.230 nan 0.000 0.499 268 A N 6.624 129.042 122.820 -0.670 0.000 1.881 268 A HA -0.198 4.124 4.320 0.003 0.000 0.219 268 A C -0.487 176.815 177.584 -0.471 0.000 1.215 268 A CA 2.218 53.953 52.037 -0.503 0.000 0.648 268 A CB -2.130 16.580 19.000 -0.483 0.000 0.832 268 A HN 0.865 nan 8.150 nan 0.000 0.455 269 P HA -0.166 nan 4.420 nan 0.000 0.215 269 P C 1.522 178.702 177.300 -0.199 0.000 1.157 269 P CA 1.116 63.935 63.100 -0.468 0.000 0.874 269 P CB -0.212 31.104 31.700 -0.641 0.000 0.790 270 L N -1.152 119.928 121.223 -0.237 0.000 2.042 270 L HA -0.240 4.102 4.340 0.003 0.000 0.210 270 L C 2.758 179.574 176.870 -0.089 0.000 1.076 270 L CA 1.526 56.288 54.840 -0.130 0.000 0.749 270 L CB -0.999 40.976 42.059 -0.140 0.000 0.893 270 L HN 0.009 nan 8.230 nan 0.000 0.432 271 Q N 0.799 120.530 119.800 -0.114 0.000 2.061 271 Q HA -0.248 4.094 4.340 0.003 0.000 0.204 271 Q C 2.240 178.223 176.000 -0.027 0.000 0.984 271 Q CA 1.777 57.538 55.803 -0.070 0.000 0.846 271 Q CB -0.260 28.428 28.738 -0.084 0.000 0.902 271 Q HN 0.230 nan 8.270 nan 0.000 0.421 272 R N -0.502 119.994 120.500 -0.007 0.000 2.152 272 R HA -0.036 4.306 4.340 0.003 0.000 0.232 272 R C 0.576 176.899 176.300 0.039 0.000 1.117 272 R CA 1.348 57.471 56.100 0.040 0.000 0.981 272 R CB 0.024 30.388 30.300 0.107 0.000 0.870 272 R HN 0.283 nan 8.270 nan 0.000 0.451 273 N N -0.865 117.852 118.700 0.027 0.000 2.268 273 N HA 0.031 4.773 4.740 0.003 0.000 0.204 273 N C -0.212 175.310 175.510 0.020 0.000 1.124 273 N CA 0.452 53.522 53.050 0.034 0.000 0.838 273 N CB 1.368 39.882 38.487 0.045 0.000 0.994 273 N HN 0.115 nan 8.380 nan 0.000 0.489 274 T N -1.559 112.999 114.554 0.008 0.000 3.009 274 T HA 0.377 4.729 4.350 0.003 0.000 0.267 274 T C 0.523 175.225 174.700 0.003 0.000 0.942 274 T CA -0.151 61.950 62.100 0.002 0.000 0.883 274 T CB 1.023 69.885 68.868 -0.010 0.000 1.192 274 T HN 0.193 nan 8.240 nan 0.000 0.524 275 A N 0.000 122.823 122.820 0.005 0.000 2.254 275 A HA 0.000 4.322 4.320 0.003 0.000 0.244 275 A CA 0.000 52.040 52.037 0.006 0.000 0.836 275 A CB 0.000 19.001 19.000 0.002 0.000 0.831 275 A HN 0.000 nan 8.150 nan 0.000 0.486