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 2pdl_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRILLNNGA KMPILGLGTW KSPPGQVTEA VKVAIDVGYR HIDCAHVYQN DATA SEQUENCE ENEVGVAIQE KLREQVVKRE ELFIVSKLWC TYHEKGLVKG ACQKTLSDLK DATA SEQUENCE LDYLDLYLIH WPTGFKPGKE FFPLDESGNV VPSDTNILDT WAAMEELVDE DATA SEQUENCE GLVKAIGISN FNHLQVEMIL NKPGLKYKPA VNQIECHPYL TQEKLIQYCQ DATA SEQUENCE SKGIVVTAYS PLGSPDRPWA KPEDPSLLED PRIKAIAAKH NKTTAQVLIR DATA SEQUENCE FPMQRNLVVI PKSVTPERIA ENFKVFDFEL SSQDMTTLLS YNRNWRVCAL DATA SEQUENCE MSCTSHKDYP FHEEF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.614 177.584 0.049 0.000 1.274 1 A CA 0.000 52.048 52.037 0.019 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 S N 1.298 116.981 115.700 -0.028 0.000 2.503 2 S HA 0.293 4.781 4.470 0.030 0.000 0.215 2 S C 0.739 175.349 174.600 0.016 0.000 1.003 2 S CA 0.115 58.299 58.200 -0.027 0.000 0.910 2 S CB 0.166 63.240 63.200 -0.209 0.000 0.790 2 S HN 0.709 nan 8.310 nan 0.000 0.514 3 R N 0.046 120.538 120.500 -0.013 0.000 2.744 3 R HA 0.648 5.006 4.340 0.030 0.000 0.279 3 R C -1.609 174.663 176.300 -0.047 0.000 0.977 3 R CA -0.665 55.412 56.100 -0.039 0.000 0.906 3 R CB 2.094 32.368 30.300 -0.043 0.000 1.197 3 R HN 0.299 nan 8.270 nan 0.000 0.463 4 I N 2.329 122.854 120.570 -0.076 0.000 2.474 4 I HA 0.301 4.489 4.170 0.030 0.000 0.294 4 I C -0.623 175.453 176.117 -0.069 0.000 1.005 4 I CA -0.997 60.263 61.300 -0.067 0.000 1.113 4 I CB 1.541 39.498 38.000 -0.071 0.000 1.289 4 I HN 0.467 nan 8.210 nan 0.000 0.436 5 L N 8.095 129.292 121.223 -0.043 0.000 2.361 5 L HA 0.323 4.681 4.340 0.030 0.000 0.278 5 L C -0.722 176.133 176.870 -0.025 0.000 1.113 5 L CA -0.213 54.611 54.840 -0.027 0.000 0.849 5 L CB 0.535 42.583 42.059 -0.018 0.000 1.155 5 L HN 0.631 nan 8.230 nan 0.000 0.452 6 L N 4.387 125.604 121.223 -0.010 0.000 2.439 6 L HA 0.195 4.554 4.340 0.030 0.000 0.259 6 L C 1.598 178.473 176.870 0.008 0.000 1.129 6 L CA -0.321 54.521 54.840 0.002 0.000 0.803 6 L CB 0.810 42.890 42.059 0.036 0.000 1.161 6 L HN 0.671 nan 8.230 nan 0.000 0.462 7 N N 0.281 118.987 118.700 0.011 0.000 2.571 7 N HA -0.152 4.606 4.740 0.030 0.000 0.189 7 N C 0.602 176.127 175.510 0.024 0.000 1.154 7 N CA 0.426 53.485 53.050 0.016 0.000 0.907 7 N CB -0.180 38.315 38.487 0.015 0.000 0.977 7 N HN 0.698 nan 8.380 nan 0.000 0.449 8 N N -0.052 118.659 118.700 0.018 0.000 2.270 8 N HA 0.090 4.849 4.740 0.030 0.000 0.198 8 N C 1.173 176.680 175.510 -0.005 0.000 1.117 8 N CA 0.619 53.667 53.050 -0.004 0.000 0.845 8 N CB 0.197 38.660 38.487 -0.039 0.000 0.980 8 N HN 0.369 nan 8.380 nan 0.000 0.486 9 G N -0.998 107.806 108.800 0.007 0.000 2.199 9 G HA2 -0.207 3.771 3.960 0.030 0.000 0.254 9 G HA3 -0.207 3.771 3.960 0.030 0.000 0.254 9 G C 0.243 175.152 174.900 0.015 0.000 0.982 9 G CA 0.236 45.339 45.100 0.005 0.000 0.632 9 G HN 0.829 nan 8.290 nan 0.000 0.529 10 A N -0.019 122.822 122.820 0.035 0.000 2.271 10 A HA 0.748 5.086 4.320 0.030 0.000 0.288 10 A C 0.338 177.967 177.584 0.074 0.000 1.094 10 A CA -0.084 51.997 52.037 0.074 0.000 0.828 10 A CB 0.619 19.696 19.000 0.129 0.000 1.091 10 A HN 0.382 nan 8.150 nan 0.000 0.493 11 K N 0.781 121.228 120.400 0.080 0.000 2.185 11 K HA 0.501 4.839 4.320 0.030 0.000 0.269 11 K C -0.908 175.647 176.600 -0.076 0.000 0.987 11 K CA -0.119 56.172 56.287 0.007 0.000 0.865 11 K CB 1.866 34.370 32.500 0.006 0.000 1.090 11 K HN 0.744 nan 8.250 nan 0.000 0.450 12 M N 4.239 123.664 119.600 -0.292 0.000 2.181 12 M HA 0.330 4.828 4.480 0.030 0.000 0.323 12 M C -2.580 173.457 176.300 -0.439 0.000 1.004 12 M CA -2.119 52.703 55.300 -0.797 0.000 0.941 12 M CB 1.701 33.731 32.600 -0.950 0.000 1.579 12 M HN 0.217 nan 8.290 nan 0.000 0.427 13 P HA 0.025 nan 4.420 nan 0.000 0.265 13 P C 0.460 177.796 177.300 0.060 0.000 1.193 13 P CA 0.135 63.217 63.100 -0.029 0.000 0.765 13 P CB 0.174 31.951 31.700 0.129 0.000 0.823 14 I N 0.330 120.952 120.570 0.087 0.000 3.111 14 I HA 0.090 4.278 4.170 0.030 0.000 0.272 14 I C 0.227 176.410 176.117 0.111 0.000 1.268 14 I CA 0.882 62.227 61.300 0.075 0.000 1.467 14 I CB -0.064 37.953 38.000 0.029 0.000 1.087 14 I HN 0.083 nan 8.210 nan 0.000 0.467 15 L N 2.426 123.750 121.223 0.168 0.000 2.305 15 L HA 0.821 5.180 4.340 0.030 0.000 0.284 15 L C 0.043 177.025 176.870 0.187 0.000 1.013 15 L CA -0.415 54.501 54.840 0.127 0.000 0.819 15 L CB 0.976 43.061 42.059 0.042 0.000 1.227 15 L HN 0.174 nan 8.230 nan 0.000 0.417 16 G N 3.677 112.477 108.800 -0.001 0.000 2.630 16 G HA2 0.536 4.515 3.960 0.030 0.000 0.296 16 G HA3 0.536 4.515 3.960 0.030 0.000 0.296 16 G C -1.859 173.109 174.900 0.114 0.000 1.285 16 G CA -0.724 44.232 45.100 -0.240 0.000 0.958 16 G HN 0.523 nan 8.290 nan 0.000 0.479 17 L N 1.531 122.815 121.223 0.102 0.000 2.265 17 L HA 0.672 5.030 4.340 0.030 0.000 0.288 17 L C 0.889 177.766 176.870 0.012 0.000 1.058 17 L CA -0.197 54.642 54.840 -0.001 0.000 0.809 17 L CB 0.703 42.615 42.059 -0.245 0.000 1.179 17 L HN 0.626 nan 8.230 nan 0.000 0.429 18 G N 2.075 110.907 108.800 0.053 0.000 2.539 18 G HA2 0.423 4.401 3.960 0.030 0.000 0.258 18 G HA3 0.423 4.401 3.960 0.030 0.000 0.258 18 G C 0.363 175.301 174.900 0.063 0.000 1.202 18 G CA 0.298 45.454 45.100 0.093 0.000 0.851 18 G HN 0.803 nan 8.290 nan 0.000 0.556 19 T N -3.355 111.257 114.554 0.096 0.000 3.192 19 T HA 0.066 4.434 4.350 0.030 0.000 0.295 19 T C -0.082 174.587 174.700 -0.052 0.000 0.947 19 T CA -0.502 61.639 62.100 0.067 0.000 0.916 19 T CB -0.151 68.812 68.868 0.159 0.000 1.169 19 T HN 0.450 nan 8.240 nan 0.000 0.540 20 W N 3.920 124.911 121.300 -0.515 0.000 2.303 20 W HA 0.475 5.155 4.660 0.034 0.000 0.318 20 W C 0.495 176.787 176.519 -0.379 0.000 1.362 20 W CA -0.556 56.254 57.345 -0.892 0.000 1.234 20 W CB 0.127 29.024 29.460 -0.938 0.000 1.248 20 W HN 0.425 nan 8.180 nan 0.000 0.546 21 K N 2.241 122.359 120.400 -0.469 0.000 3.500 21 K HA -0.193 4.145 4.320 0.030 0.000 0.313 21 K C 0.251 176.708 176.600 -0.238 0.000 1.338 21 K CA 1.008 57.019 56.287 -0.461 0.000 0.963 21 K CB -1.907 30.134 32.500 -0.765 0.000 1.267 21 K HN 0.366 nan 8.250 nan 0.000 0.448 22 S N 2.415 118.028 115.700 -0.145 0.000 2.465 22 S HA 0.186 4.674 4.470 0.030 0.000 0.280 22 S C -2.134 172.442 174.600 -0.041 0.000 1.232 22 S CA -0.799 57.353 58.200 -0.079 0.000 1.066 22 S CB 0.500 63.675 63.200 -0.041 0.000 0.929 22 S HN 0.011 nan 8.310 nan 0.000 0.494 23 P HA 0.154 nan 4.420 nan 0.000 0.271 23 P C -1.902 175.396 177.300 -0.003 0.000 1.216 23 P CA -1.327 61.758 63.100 -0.025 0.000 0.776 23 P CB 0.155 31.835 31.700 -0.033 0.000 0.881 24 P HA -0.144 nan 4.420 nan 0.000 0.218 24 P C 1.430 178.736 177.300 0.010 0.000 1.148 24 P CA 1.706 64.819 63.100 0.021 0.000 0.822 24 P CB -0.347 31.371 31.700 0.029 0.000 0.784 25 G N -0.895 107.906 108.800 0.003 0.000 2.598 25 G HA2 -0.173 3.805 3.960 0.030 0.000 0.215 25 G HA3 -0.173 3.805 3.960 0.030 0.000 0.215 25 G C 1.324 176.220 174.900 -0.007 0.000 1.131 25 G CA 0.334 45.433 45.100 -0.002 0.000 0.785 25 G HN 0.338 nan 8.290 nan 0.000 0.539 26 Q N -1.144 118.649 119.800 -0.011 0.000 2.211 26 Q HA 0.238 4.596 4.340 0.030 0.000 0.242 26 Q C 1.967 177.955 176.000 -0.020 0.000 0.825 26 Q CA -0.153 55.639 55.803 -0.018 0.000 0.951 26 Q CB 0.970 29.693 28.738 -0.026 0.000 1.130 26 Q HN 0.274 nan 8.270 nan 0.000 0.496 27 V N 0.308 120.214 119.914 -0.012 0.000 3.129 27 V HA -0.106 4.032 4.120 0.030 0.000 0.259 27 V C 1.705 177.791 176.094 -0.014 0.000 1.116 27 V CA 1.682 63.974 62.300 -0.013 0.000 1.127 27 V CB 0.112 31.937 31.823 0.004 0.000 0.742 27 V HN 0.320 nan 8.190 nan 0.000 0.474 28 T N 0.231 114.780 114.554 -0.008 0.000 2.708 28 T HA -0.211 4.157 4.350 0.030 0.000 0.266 28 T C 1.714 176.403 174.700 -0.019 0.000 1.037 28 T CA 2.040 64.135 62.100 -0.009 0.000 1.146 28 T CB -0.160 68.706 68.868 -0.004 0.000 0.865 28 T HN 0.746 nan 8.240 nan 0.000 0.435 29 E N 1.030 121.218 120.200 -0.020 0.000 2.077 29 E HA -0.126 4.242 4.350 0.030 0.000 0.193 29 E C 2.378 178.954 176.600 -0.039 0.000 0.989 29 E CA 1.069 57.455 56.400 -0.025 0.000 0.800 29 E CB -0.250 29.438 29.700 -0.020 0.000 0.746 29 E HN 0.451 nan 8.360 nan 0.000 0.452 30 A N 0.640 123.433 122.820 -0.046 0.000 1.902 30 A HA -0.140 4.198 4.320 0.030 0.000 0.217 30 A C 2.403 179.924 177.584 -0.105 0.000 1.181 30 A CA 1.601 53.594 52.037 -0.073 0.000 0.623 30 A CB -0.644 18.313 19.000 -0.073 0.000 0.818 30 A HN 0.244 nan 8.150 nan 0.000 0.443 31 V N 0.153 120.018 119.914 -0.082 0.000 2.453 31 V HA -0.220 3.918 4.120 0.030 0.000 0.247 31 V C 2.375 178.425 176.094 -0.074 0.000 1.048 31 V CA 2.076 64.322 62.300 -0.089 0.000 1.049 31 V CB -0.632 31.163 31.823 -0.045 0.000 0.672 31 V HN 0.515 nan 8.190 nan 0.000 0.457 32 K N -0.069 120.301 120.400 -0.050 0.000 2.057 32 K HA -0.125 4.213 4.320 0.030 0.000 0.207 32 K C 2.124 178.698 176.600 -0.043 0.000 1.049 32 K CA 1.379 57.644 56.287 -0.037 0.000 0.931 32 K CB -0.431 32.054 32.500 -0.025 0.000 0.714 32 K HN 0.342 nan 8.250 nan 0.000 0.440 33 V N 1.515 121.398 119.914 -0.052 0.000 2.343 33 V HA -0.248 3.890 4.120 0.030 0.000 0.247 33 V C 2.408 178.467 176.094 -0.059 0.000 1.051 33 V CA 1.966 64.240 62.300 -0.044 0.000 1.036 33 V CB -0.656 31.144 31.823 -0.039 0.000 0.654 33 V HN 0.347 nan 8.190 nan 0.000 0.451 34 A N 0.079 122.815 122.820 -0.139 0.000 1.877 34 A HA -0.200 4.138 4.320 0.030 0.000 0.216 34 A C 2.173 179.734 177.584 -0.038 0.000 1.186 34 A CA 2.064 53.958 52.037 -0.239 0.000 0.620 34 A CB -0.575 18.040 19.000 -0.641 0.000 0.822 34 A HN 0.497 nan 8.150 nan 0.000 0.443 35 I N -0.062 120.481 120.570 -0.044 0.000 2.208 35 I HA -0.261 3.927 4.170 0.030 0.000 0.245 35 I C 1.829 177.930 176.117 -0.027 0.000 1.097 35 I CA 1.583 62.877 61.300 -0.010 0.000 1.363 35 I CB -0.483 37.514 38.000 -0.006 0.000 1.051 35 I HN 0.240 nan 8.210 nan 0.000 0.413 36 D N 0.276 120.660 120.400 -0.027 0.000 2.178 36 D HA -0.128 4.531 4.640 0.030 0.000 0.201 36 D C 1.979 178.256 176.300 -0.037 0.000 0.980 36 D CA 1.513 55.498 54.000 -0.024 0.000 0.842 36 D CB -0.095 40.697 40.800 -0.015 0.000 0.948 36 D HN 0.380 nan 8.370 nan 0.000 0.472 37 V N -3.949 115.936 119.914 -0.049 0.000 3.542 37 V HA 0.613 4.751 4.120 0.030 0.000 0.296 37 V C 1.256 177.159 176.094 -0.318 0.000 1.364 37 V CA 0.774 63.024 62.300 -0.084 0.000 1.118 37 V CB 0.499 32.322 31.823 -0.000 0.000 0.972 37 V HN 0.211 nan 8.190 nan 0.000 0.430 38 G N -1.006 107.568 108.800 -0.376 0.000 2.624 38 G HA2 -0.162 3.817 3.960 0.030 0.000 0.190 38 G HA3 -0.162 3.817 3.960 0.030 0.000 0.190 38 G C -0.239 174.268 174.900 -0.655 0.000 1.008 38 G CA -0.140 44.569 45.100 -0.651 0.000 0.731 38 G HN 0.452 nan 8.290 nan 0.000 0.478 39 Y N 1.278 121.184 120.300 -0.657 0.000 2.497 39 Y HA 0.600 5.168 4.550 0.030 0.000 0.334 39 Y C 1.694 177.578 175.900 -0.026 0.000 1.199 39 Y CA 0.030 58.002 58.100 -0.214 0.000 1.425 39 Y CB 0.681 39.092 38.460 -0.081 0.000 1.291 39 Y HN -0.019 nan 8.280 nan 0.000 0.562 40 R N 0.868 121.530 120.500 0.270 0.000 2.531 40 R HA 0.068 4.426 4.340 0.030 0.000 0.316 40 R C -0.711 175.790 176.300 0.335 0.000 0.955 40 R CA -0.051 56.190 56.100 0.235 0.000 1.120 40 R CB 0.123 30.534 30.300 0.185 0.000 1.361 40 R HN 0.802 nan 8.270 nan 0.000 0.534 41 H N 0.491 119.718 119.070 0.261 0.000 2.744 41 H HA 0.394 4.968 4.556 0.030 0.000 0.339 41 H C -1.052 174.428 175.328 0.253 0.000 1.004 41 H CA -0.652 55.561 56.048 0.276 0.000 1.257 41 H CB 1.272 31.168 29.762 0.224 0.000 1.552 41 H HN -0.192 nan 8.280 nan 0.000 0.522 42 I N 4.318 125.128 120.570 0.400 0.000 2.406 42 I HA 0.118 4.306 4.170 0.030 0.000 0.290 42 I C -0.298 175.985 176.117 0.277 0.000 0.999 42 I CA -0.573 60.854 61.300 0.211 0.000 1.124 42 I CB 1.388 39.469 38.000 0.134 0.000 1.289 42 I HN 0.732 nan 8.210 nan 0.000 0.441 43 D N 5.241 125.752 120.400 0.186 0.000 2.329 43 D HA 0.500 5.159 4.640 0.030 0.000 0.232 43 D C -0.842 175.602 176.300 0.240 0.000 1.088 43 D CA 0.080 54.223 54.000 0.238 0.000 0.835 43 D CB 0.944 41.873 40.800 0.216 0.000 1.078 43 D HN 0.507 nan 8.370 nan 0.000 0.495 44 C N 2.938 122.357 119.300 0.198 0.000 2.771 44 C HA 1.039 5.517 4.460 0.030 0.000 0.333 44 C C -0.332 174.630 174.990 -0.047 0.000 1.267 44 C CA -0.541 58.581 59.018 0.172 0.000 1.721 44 C CB 0.997 28.803 27.740 0.111 0.000 2.222 44 C HN 0.809 nan 8.230 nan 0.000 0.485 45 A N -0.682 121.978 122.820 -0.267 0.000 2.577 45 A HA 0.567 4.905 4.320 0.030 0.000 0.297 45 A C -0.036 177.362 177.584 -0.309 0.000 1.060 45 A CA -0.270 51.462 52.037 -0.507 0.000 0.697 45 A CB 0.192 18.528 19.000 -1.107 0.000 1.281 45 A HN 1.070 nan 8.150 nan 0.000 0.402 46 H N 1.542 120.494 119.070 -0.198 0.000 2.353 46 H HA -0.131 4.444 4.556 0.031 0.000 0.298 46 H C 1.593 176.758 175.328 -0.271 0.000 1.103 46 H CA 3.177 59.142 56.048 -0.139 0.000 1.293 46 H CB 0.310 30.023 29.762 -0.081 0.000 1.372 46 H HN 0.498 nan 8.280 nan 0.000 0.501 47 V N 0.181 119.757 119.914 -0.563 0.000 2.913 47 V HA -0.189 3.949 4.120 0.030 0.000 0.260 47 V C 1.202 177.161 176.094 -0.226 0.000 1.098 47 V CA 1.243 63.007 62.300 -0.894 0.000 1.121 47 V CB -0.796 30.180 31.823 -1.412 0.000 0.714 47 V HN 0.505 nan 8.190 nan 0.000 0.487 48 Y N 0.227 120.480 120.300 -0.078 0.000 2.516 48 Y HA 0.109 4.678 4.550 0.032 0.000 0.291 48 Y C 1.814 177.756 175.900 0.071 0.000 1.131 48 Y CA -0.110 58.049 58.100 0.098 0.000 1.281 48 Y CB -0.816 37.745 38.460 0.170 0.000 1.013 48 Y HN 0.445 nan 8.280 nan 0.000 0.554 49 Q N 0.017 119.888 119.800 0.118 0.000 2.503 49 Q HA -0.283 4.075 4.340 0.030 0.000 0.267 49 Q C 0.104 176.165 176.000 0.101 0.000 1.030 49 Q CA 1.012 56.866 55.803 0.086 0.000 1.041 49 Q CB -2.289 26.533 28.738 0.140 0.000 1.406 49 Q HN 0.892 nan 8.270 nan 0.000 0.524 50 N N -2.304 116.471 118.700 0.124 0.000 2.167 50 N HA 0.129 4.887 4.740 0.030 0.000 0.234 50 N C 0.536 176.105 175.510 0.098 0.000 1.312 50 N CA -0.381 52.734 53.050 0.109 0.000 0.861 50 N CB 0.489 39.046 38.487 0.118 0.000 1.217 50 N HN 0.110 nan 8.380 nan 0.000 0.504 51 E N 1.035 121.293 120.200 0.096 0.000 2.204 51 E HA -0.159 4.209 4.350 0.030 0.000 0.194 51 E C 1.183 177.820 176.600 0.061 0.000 0.989 51 E CA 0.768 57.218 56.400 0.083 0.000 0.824 51 E CB -0.020 29.733 29.700 0.088 0.000 0.756 51 E HN 0.354 nan 8.360 nan 0.000 0.477 52 N N 1.323 120.059 118.700 0.060 0.000 2.142 52 N HA -0.176 4.582 4.740 0.030 0.000 0.186 52 N C 1.429 176.958 175.510 0.032 0.000 1.023 52 N CA 1.311 54.387 53.050 0.043 0.000 0.852 52 N CB 0.120 38.634 38.487 0.046 0.000 0.998 52 N HN 0.044 nan 8.380 nan 0.000 0.424 53 E N -0.665 119.557 120.200 0.036 0.000 2.106 53 E HA -0.037 4.331 4.350 0.030 0.000 0.192 53 E C 2.025 178.639 176.600 0.023 0.000 0.984 53 E CA 0.617 57.033 56.400 0.026 0.000 0.806 53 E CB -0.138 29.579 29.700 0.028 0.000 0.750 53 E HN 0.116 nan 8.360 nan 0.000 0.458 54 V N 0.511 120.445 119.914 0.034 0.000 2.343 54 V HA -0.199 3.939 4.120 0.030 0.000 0.247 54 V C 2.258 178.361 176.094 0.015 0.000 1.051 54 V CA 2.025 64.343 62.300 0.029 0.000 1.036 54 V CB -1.054 30.800 31.823 0.050 0.000 0.654 54 V HN 0.447 nan 8.190 nan 0.000 0.451 55 G N -0.238 108.570 108.800 0.014 0.000 2.422 55 G HA2 -0.201 3.777 3.960 0.030 0.000 0.218 55 G HA3 -0.201 3.777 3.960 0.030 0.000 0.218 55 G C 1.660 176.557 174.900 -0.004 0.000 1.146 55 G CA 1.181 46.280 45.100 -0.001 0.000 0.769 55 G HN 0.388 nan 8.290 nan 0.000 0.547 56 V N 1.528 121.443 119.914 0.002 0.000 2.332 56 V HA -0.173 3.965 4.120 0.030 0.000 0.248 56 V C 3.306 179.397 176.094 -0.005 0.000 1.055 56 V CA 2.037 64.337 62.300 -0.001 0.000 1.038 56 V CB -0.874 30.951 31.823 0.003 0.000 0.651 56 V HN 0.487 nan 8.190 nan 0.000 0.450 57 A N -0.018 122.800 122.820 -0.005 0.000 1.877 57 A HA -0.170 4.169 4.320 0.030 0.000 0.216 57 A C 2.183 179.761 177.584 -0.010 0.000 1.186 57 A CA 1.932 53.963 52.037 -0.009 0.000 0.620 57 A CB -0.543 18.450 19.000 -0.012 0.000 0.822 57 A HN 0.497 nan 8.150 nan 0.000 0.443 58 I N -0.760 119.803 120.570 -0.010 0.000 2.163 58 I HA -0.305 3.883 4.170 0.030 0.000 0.243 58 I C 2.784 178.891 176.117 -0.017 0.000 1.085 58 I CA 1.911 63.203 61.300 -0.014 0.000 1.347 58 I CB -0.273 37.714 38.000 -0.021 0.000 1.044 58 I HN 0.404 nan 8.210 nan 0.000 0.408 59 Q N 1.223 121.012 119.800 -0.018 0.000 2.119 59 Q HA -0.209 4.149 4.340 0.030 0.000 0.201 59 Q C 1.921 177.913 176.000 -0.012 0.000 0.972 59 Q CA 1.695 57.487 55.803 -0.018 0.000 0.847 59 Q CB -0.116 28.612 28.738 -0.017 0.000 0.903 59 Q HN 0.467 nan 8.270 nan 0.000 0.433 60 E N -0.380 119.814 120.200 -0.010 0.000 2.077 60 E HA -0.175 4.193 4.350 0.030 0.000 0.193 60 E C 1.854 178.450 176.600 -0.007 0.000 0.989 60 E CA 1.113 57.509 56.400 -0.008 0.000 0.800 60 E CB 0.042 29.738 29.700 -0.007 0.000 0.746 60 E HN 0.178 nan 8.360 nan 0.000 0.452 61 K N 0.544 120.940 120.400 -0.008 0.000 2.155 61 K HA -0.053 4.285 4.320 0.030 0.000 0.203 61 K C 2.206 178.804 176.600 -0.005 0.000 1.052 61 K CA 0.591 56.874 56.287 -0.006 0.000 0.948 61 K CB -0.200 32.297 32.500 -0.006 0.000 0.728 61 K HN 0.212 nan 8.250 nan 0.000 0.448 62 L N 0.445 121.664 121.223 -0.007 0.000 2.017 62 L HA -0.134 4.224 4.340 0.030 0.000 0.208 62 L C 2.817 179.684 176.870 -0.004 0.000 1.073 62 L CA 1.232 56.068 54.840 -0.006 0.000 0.745 62 L CB -0.420 41.631 42.059 -0.012 0.000 0.894 62 L HN 0.172 nan 8.230 nan 0.000 0.432 63 R N 0.590 121.087 120.500 -0.006 0.000 2.092 63 R HA -0.156 4.202 4.340 0.030 0.000 0.231 63 R C 1.874 178.172 176.300 -0.003 0.000 1.119 63 R CA 1.377 57.475 56.100 -0.004 0.000 0.970 63 R CB -0.037 30.260 30.300 -0.005 0.000 0.864 63 R HN 0.441 nan 8.270 nan 0.000 0.440 64 E N 0.347 120.546 120.200 -0.003 0.000 2.478 64 E HA -0.104 4.265 4.350 0.030 0.000 0.198 64 E C -0.161 176.438 176.600 -0.001 0.000 1.046 64 E CA 0.156 56.555 56.400 -0.002 0.000 0.870 64 E CB 0.210 29.909 29.700 -0.003 0.000 0.818 64 E HN 0.298 nan 8.360 nan 0.000 0.527 65 Q N -1.322 118.478 119.800 0.000 0.000 2.502 65 Q HA -0.198 4.160 4.340 0.030 0.000 0.273 65 Q C 0.888 176.890 176.000 0.002 0.000 1.127 65 Q CA 0.280 56.084 55.803 0.002 0.000 0.952 65 Q CB -2.045 26.694 28.738 0.002 0.000 1.333 65 Q HN 0.198 nan 8.270 nan 0.000 0.494 66 V N -0.949 118.966 119.914 0.001 0.000 2.488 66 V HA -0.040 4.098 4.120 0.030 0.000 0.246 66 V C 1.073 177.169 176.094 0.004 0.000 1.046 66 V CA 1.663 63.963 62.300 0.001 0.000 1.053 66 V CB 0.497 32.319 31.823 -0.002 0.000 0.679 66 V HN 0.421 nan 8.190 nan 0.000 0.458 67 V N -3.187 116.731 119.914 0.006 0.000 3.114 67 V HA 0.592 4.731 4.120 0.030 0.000 0.308 67 V C -1.013 175.089 176.094 0.013 0.000 1.168 67 V CA -1.320 60.988 62.300 0.013 0.000 1.015 67 V CB 2.224 34.057 31.823 0.018 0.000 1.050 67 V HN 0.105 nan 8.190 nan 0.000 0.433 68 K N 0.722 121.134 120.400 0.020 0.000 2.123 68 K HA 0.515 4.854 4.320 0.030 0.000 0.259 68 K C 0.658 177.275 176.600 0.029 0.000 0.960 68 K CA -0.925 55.375 56.287 0.023 0.000 0.872 68 K CB 2.124 34.640 32.500 0.027 0.000 1.079 68 K HN 0.779 nan 8.250 nan 0.000 0.440 69 R N 2.349 122.865 120.500 0.026 0.000 2.105 69 R HA -0.178 4.180 4.340 0.030 0.000 0.239 69 R C 1.552 177.891 176.300 0.065 0.000 1.135 69 R CA 2.071 58.182 56.100 0.019 0.000 0.967 69 R CB -0.118 30.193 30.300 0.017 0.000 0.861 69 R HN 0.728 nan 8.270 nan 0.000 0.442 70 E N 0.467 120.720 120.200 0.089 0.000 2.265 70 E HA -0.207 4.161 4.350 0.030 0.000 0.196 70 E C 0.937 177.597 176.600 0.100 0.000 0.996 70 E CA 1.467 57.932 56.400 0.109 0.000 0.832 70 E CB -0.212 29.533 29.700 0.075 0.000 0.756 70 E HN 0.641 nan 8.360 nan 0.000 0.491 71 E N 0.723 120.972 120.200 0.081 0.000 2.442 71 E HA 0.153 4.521 4.350 0.030 0.000 0.195 71 E C 0.623 177.293 176.600 0.116 0.000 1.030 71 E CA -0.076 56.377 56.400 0.088 0.000 0.869 71 E CB 0.215 29.952 29.700 0.062 0.000 0.857 71 E HN 0.196 nan 8.360 nan 0.000 0.505 72 L N 0.578 121.863 121.223 0.102 0.000 2.399 72 L HA 0.353 4.711 4.340 0.030 0.000 0.265 72 L C -0.528 176.446 176.870 0.172 0.000 1.089 72 L CA -0.695 54.219 54.840 0.124 0.000 0.802 72 L CB 0.743 42.834 42.059 0.053 0.000 1.180 72 L HN -0.030 nan 8.230 nan 0.000 0.454 73 F N 3.292 123.279 119.950 0.062 0.000 2.610 73 F HA 0.462 5.006 4.527 0.030 0.000 0.355 73 F C -0.723 175.112 175.800 0.058 0.000 1.140 73 F CA -0.626 57.393 58.000 0.031 0.000 1.037 73 F CB 0.762 39.753 39.000 -0.015 0.000 1.287 73 F HN 0.058 nan 8.300 nan 0.000 0.457 74 I N 6.601 127.128 120.570 -0.073 0.000 2.354 74 I HA 0.437 4.625 4.170 0.030 0.000 0.292 74 I C -0.474 175.626 176.117 -0.029 0.000 0.989 74 I CA -1.003 60.304 61.300 0.011 0.000 1.188 74 I CB 1.260 39.215 38.000 -0.076 0.000 1.342 74 I HN 0.115 nan 8.210 nan 0.000 0.457 75 V N 5.135 125.129 119.914 0.132 0.000 2.555 75 V HA 0.692 4.830 4.120 0.030 0.000 0.302 75 V C 0.136 176.300 176.094 0.117 0.000 1.038 75 V CA -0.364 62.019 62.300 0.139 0.000 0.887 75 V CB 1.885 33.856 31.823 0.247 0.000 0.991 75 V HN 0.896 nan 8.190 nan 0.000 0.434 76 S N 3.474 119.251 115.700 0.128 0.000 2.794 76 S HA 0.792 5.280 4.470 0.030 0.000 0.299 76 S C -1.553 173.084 174.600 0.063 0.000 1.179 76 S CA -0.823 57.445 58.200 0.114 0.000 0.838 76 S CB 2.089 65.379 63.200 0.150 0.000 1.206 76 S HN 0.733 nan 8.310 nan 0.000 0.523 77 K N 1.139 121.497 120.400 -0.069 0.000 2.501 77 K HA 0.434 4.772 4.320 0.030 0.000 0.252 77 K C -1.696 174.798 176.600 -0.177 0.000 0.934 77 K CA -0.758 55.335 56.287 -0.324 0.000 0.797 77 K CB 1.925 34.110 32.500 -0.525 0.000 1.270 77 K HN 0.432 nan 8.250 nan 0.000 0.431 78 L N 3.780 124.753 121.223 -0.416 0.000 2.385 78 L HA 0.175 4.533 4.340 0.030 0.000 0.281 78 L C -0.185 176.837 176.870 0.253 0.000 1.106 78 L CA 0.019 54.804 54.840 -0.092 0.000 0.856 78 L CB 0.102 42.006 42.059 -0.260 0.000 1.186 78 L HN 0.654 nan 8.230 nan 0.000 0.453 79 W N 5.854 127.278 121.300 0.205 0.000 2.112 79 W HA 0.034 4.719 4.660 0.042 0.000 0.349 79 W C 0.923 177.515 176.519 0.122 0.000 1.289 79 W CA -0.859 56.576 57.345 0.149 0.000 1.256 79 W CB 1.074 30.582 29.460 0.079 0.000 1.148 79 W HN 0.670 nan 8.180 nan 0.000 0.590 80 C N 1.648 119.951 119.300 -1.662 0.000 2.403 80 C HA -0.226 4.252 4.460 0.030 0.000 0.282 80 C C 2.465 176.862 174.990 -0.989 0.000 1.297 80 C CA 1.975 60.007 59.018 -1.643 0.000 1.785 80 C CB -1.806 24.260 27.740 -2.790 0.000 1.963 80 C HN 0.747 nan 8.230 nan 0.000 0.507 81 T N -3.438 110.681 114.554 -0.725 0.000 3.169 81 T HA 0.047 4.415 4.350 0.030 0.000 0.250 81 T C 0.495 174.955 174.700 -0.399 0.000 1.111 81 T CA 0.591 62.451 62.100 -0.400 0.000 1.010 81 T CB -0.490 68.214 68.868 -0.273 0.000 0.984 81 T HN 0.621 nan 8.240 nan 0.000 0.537 82 Y N -0.452 119.872 120.300 0.041 0.000 2.706 82 Y HA 0.423 4.990 4.550 0.028 0.000 0.255 82 Y C 1.725 177.721 175.900 0.159 0.000 1.163 82 Y CA -1.439 56.729 58.100 0.112 0.000 1.174 82 Y CB -0.446 38.087 38.460 0.121 0.000 1.200 82 Y HN 0.395 nan 8.280 nan 0.000 0.544 83 H N -0.140 118.956 119.070 0.045 0.000 2.491 83 H HA -0.038 4.528 4.556 0.017 0.000 0.290 83 H C 0.215 175.578 175.328 0.059 0.000 1.050 83 H CA 0.314 56.384 56.048 0.037 0.000 1.309 83 H CB 0.449 30.205 29.762 -0.011 0.000 1.392 83 H HN 0.293 nan 8.280 nan 0.000 0.554 84 E N 1.184 121.491 120.200 0.179 0.000 2.414 84 E HA -0.037 4.331 4.350 0.030 0.000 0.263 84 E C 0.985 177.646 176.600 0.100 0.000 1.000 84 E CA 0.068 56.539 56.400 0.119 0.000 0.914 84 E CB 0.694 30.452 29.700 0.096 0.000 0.948 84 E HN 0.223 nan 8.360 nan 0.000 0.444 85 K N 1.938 122.382 120.400 0.072 0.000 2.113 85 K HA -0.184 4.154 4.320 0.030 0.000 0.208 85 K C 1.847 178.476 176.600 0.048 0.000 1.047 85 K CA 1.398 57.715 56.287 0.050 0.000 0.928 85 K CB -0.181 32.340 32.500 0.036 0.000 0.716 85 K HN 0.685 nan 8.250 nan 0.000 0.446 86 G N 0.781 109.614 108.800 0.054 0.000 2.535 86 G HA2 -0.158 3.820 3.960 0.030 0.000 0.218 86 G HA3 -0.158 3.820 3.960 0.030 0.000 0.218 86 G C 1.266 176.206 174.900 0.068 0.000 1.122 86 G CA 0.408 45.539 45.100 0.051 0.000 0.769 86 G HN 0.145 nan 8.290 nan 0.000 0.549 87 L N -0.125 121.158 121.223 0.101 0.000 2.590 87 L HA 0.166 4.524 4.340 0.030 0.000 0.227 87 L C 2.474 179.408 176.870 0.107 0.000 1.099 87 L CA -0.207 54.719 54.840 0.144 0.000 0.872 87 L CB 0.367 42.580 42.059 0.256 0.000 1.088 87 L HN 0.001 nan 8.230 nan 0.000 0.479 88 V N 0.678 120.641 119.914 0.082 0.000 2.343 88 V HA -0.296 3.842 4.120 0.030 0.000 0.247 88 V C 2.577 178.676 176.094 0.008 0.000 1.051 88 V CA 2.007 64.345 62.300 0.063 0.000 1.036 88 V CB -0.384 31.469 31.823 0.051 0.000 0.654 88 V HN 0.435 nan 8.190 nan 0.000 0.451 89 K N 0.308 120.698 120.400 -0.016 0.000 2.057 89 K HA -0.123 4.215 4.320 0.030 0.000 0.206 89 K C 2.161 178.707 176.600 -0.089 0.000 1.050 89 K CA 1.637 57.889 56.287 -0.058 0.000 0.935 89 K CB -0.629 31.842 32.500 -0.047 0.000 0.715 89 K HN 0.459 nan 8.250 nan 0.000 0.439 90 G N 0.317 109.077 108.800 -0.067 0.000 2.422 90 G HA2 -0.256 3.722 3.960 0.030 0.000 0.218 90 G HA3 -0.256 3.722 3.960 0.030 0.000 0.218 90 G C 1.573 176.365 174.900 -0.180 0.000 1.146 90 G CA 0.876 45.922 45.100 -0.089 0.000 0.769 90 G HN 0.443 nan 8.290 nan 0.000 0.547 91 A N -0.043 122.627 122.820 -0.249 0.000 1.908 91 A HA -0.147 4.191 4.320 0.030 0.000 0.218 91 A C 2.598 180.005 177.584 -0.295 0.000 1.181 91 A CA 1.877 53.634 52.037 -0.466 0.000 0.627 91 A CB -1.242 17.406 19.000 -0.586 0.000 0.818 91 A HN 0.520 nan 8.150 nan 0.000 0.445 92 C N -0.657 118.511 119.300 -0.220 0.000 2.429 92 C HA -0.123 4.355 4.460 0.030 0.000 0.277 92 C C 2.784 177.590 174.990 -0.307 0.000 1.262 92 C CA 1.577 60.358 59.018 -0.394 0.000 1.733 92 C CB -1.446 25.997 27.740 -0.495 0.000 2.010 92 C HN 0.685 nan 8.230 nan 0.000 0.483 93 Q N 0.131 119.801 119.800 -0.218 0.000 2.119 93 Q HA -0.203 4.155 4.340 0.030 0.000 0.201 93 Q C 2.210 178.128 176.000 -0.137 0.000 0.972 93 Q CA 1.723 57.432 55.803 -0.157 0.000 0.847 93 Q CB -0.169 28.501 28.738 -0.113 0.000 0.903 93 Q HN 0.569 nan 8.270 nan 0.000 0.433 94 K N 0.424 120.729 120.400 -0.157 0.000 2.026 94 K HA -0.109 4.229 4.320 0.030 0.000 0.208 94 K C 1.953 178.501 176.600 -0.085 0.000 1.048 94 K CA 1.892 58.105 56.287 -0.123 0.000 0.929 94 K CB -0.616 31.764 32.500 -0.200 0.000 0.713 94 K HN 0.008 nan 8.250 nan 0.000 0.439 95 T N 1.288 115.766 114.554 -0.126 0.000 2.708 95 T HA -0.078 4.290 4.350 0.030 0.000 0.266 95 T C 1.696 176.347 174.700 -0.083 0.000 1.037 95 T CA 1.579 63.641 62.100 -0.064 0.000 1.146 95 T CB -0.226 68.602 68.868 -0.066 0.000 0.865 95 T HN 0.135 nan 8.240 nan 0.000 0.435 96 L N 0.733 121.875 121.223 -0.135 0.000 2.042 96 L HA -0.132 4.226 4.340 0.030 0.000 0.210 96 L C 2.858 179.679 176.870 -0.081 0.000 1.076 96 L CA 1.404 56.169 54.840 -0.125 0.000 0.749 96 L CB -0.609 41.364 42.059 -0.143 0.000 0.893 96 L HN 0.295 nan 8.230 nan 0.000 0.432 97 S N -0.389 115.272 115.700 -0.065 0.000 2.368 97 S HA -0.200 4.289 4.470 0.030 0.000 0.224 97 S C 1.650 176.238 174.600 -0.021 0.000 1.029 97 S CA 1.609 59.785 58.200 -0.039 0.000 0.988 97 S CB -0.217 62.965 63.200 -0.031 0.000 0.838 97 S HN 0.379 nan 8.310 nan 0.000 0.462 98 D N 1.361 121.758 120.400 -0.006 0.000 2.117 98 D HA -0.027 4.631 4.640 0.030 0.000 0.197 98 D C 1.750 178.052 176.300 0.003 0.000 0.987 98 D CA 1.021 55.031 54.000 0.017 0.000 0.829 98 D CB -0.396 40.437 40.800 0.054 0.000 0.961 98 D HN 0.408 nan 8.370 nan 0.000 0.460 99 L N -0.219 120.995 121.223 -0.015 0.000 2.552 99 L HA 0.035 4.394 4.340 0.030 0.000 0.227 99 L C 0.273 177.117 176.870 -0.043 0.000 1.146 99 L CA 0.165 54.989 54.840 -0.025 0.000 0.858 99 L CB -0.262 41.771 42.059 -0.043 0.000 0.969 99 L HN -0.009 nan 8.230 nan 0.000 0.451 100 K N 0.754 121.127 120.400 -0.044 0.000 3.150 100 K HA -0.165 4.173 4.320 0.030 0.000 0.267 100 K C -0.749 175.807 176.600 -0.073 0.000 1.028 100 K CA 0.398 56.657 56.287 -0.048 0.000 0.753 100 K CB -1.497 30.984 32.500 -0.032 0.000 1.288 100 K HN 0.260 nan 8.250 nan 0.000 0.473 101 L N -0.135 121.028 121.223 -0.101 0.000 2.319 101 L HA 0.372 4.731 4.340 0.030 0.000 0.267 101 L C 1.034 177.830 176.870 -0.124 0.000 1.011 101 L CA -0.799 53.947 54.840 -0.156 0.000 0.818 101 L CB 1.445 43.363 42.059 -0.236 0.000 1.316 101 L HN 0.171 nan 8.230 nan 0.000 0.432 102 D N -1.115 119.219 120.400 -0.110 0.000 2.398 102 D HA 0.067 4.725 4.640 0.030 0.000 0.210 102 D C -0.369 175.973 176.300 0.070 0.000 1.094 102 D CA 0.225 54.217 54.000 -0.015 0.000 0.839 102 D CB 0.157 40.980 40.800 0.037 0.000 0.963 102 D HN 0.399 nan 8.370 nan 0.000 0.506 103 Y N -1.588 118.643 120.300 -0.115 0.000 2.597 103 Y HA 0.616 5.184 4.550 0.029 0.000 0.340 103 Y C -1.502 174.300 175.900 -0.164 0.000 1.097 103 Y CA -1.660 56.352 58.100 -0.147 0.000 1.037 103 Y CB 1.034 39.410 38.460 -0.139 0.000 1.305 103 Y HN -0.263 nan 8.280 nan 0.000 0.463 104 L N 2.751 123.913 121.223 -0.102 0.000 2.325 104 L HA 0.335 4.693 4.340 0.030 0.000 0.279 104 L C 0.431 177.241 176.870 -0.099 0.000 1.054 104 L CA -0.563 54.171 54.840 -0.176 0.000 0.804 104 L CB 1.259 43.221 42.059 -0.162 0.000 1.200 104 L HN 0.830 nan 8.230 nan 0.000 0.436 105 D N 1.608 121.823 120.400 -0.308 0.000 2.224 105 D HA 0.001 4.660 4.640 0.030 0.000 0.205 105 D C -0.029 176.000 176.300 -0.451 0.000 0.965 105 D CA 1.366 55.047 54.000 -0.532 0.000 0.852 105 D CB 0.600 40.533 40.800 -1.445 0.000 0.947 105 D HN 0.097 nan 8.370 nan 0.000 0.494 106 L N -0.195 120.869 121.223 -0.265 0.000 2.526 106 L HA 0.315 4.673 4.340 0.030 0.000 0.263 106 L C -2.117 174.806 176.870 0.088 0.000 0.943 106 L CA -0.875 53.944 54.840 -0.035 0.000 0.859 106 L CB 2.163 44.287 42.059 0.108 0.000 1.313 106 L HN -0.235 nan 8.230 nan 0.000 0.406 107 Y N 5.175 125.431 120.300 -0.074 0.000 2.338 107 Y HA 0.711 5.279 4.550 0.029 0.000 0.333 107 Y C -1.490 174.376 175.900 -0.057 0.000 0.968 107 Y CA -0.991 57.063 58.100 -0.078 0.000 1.123 107 Y CB 1.437 39.834 38.460 -0.104 0.000 1.165 107 Y HN 0.565 nan 8.280 nan 0.000 0.452 108 L N 6.568 127.615 121.223 -0.294 0.000 2.334 108 L HA 0.518 4.876 4.340 0.030 0.000 0.275 108 L C -0.225 176.427 176.870 -0.363 0.000 1.036 108 L CA -1.053 53.632 54.840 -0.259 0.000 0.807 108 L CB 1.793 43.739 42.059 -0.189 0.000 1.231 108 L HN 0.534 nan 8.230 nan 0.000 0.438 109 I N 1.891 122.343 120.570 -0.198 0.000 2.494 109 I HA -0.070 4.118 4.170 0.030 0.000 0.289 109 I C 1.338 177.470 176.117 0.025 0.000 1.106 109 I CA 0.255 61.495 61.300 -0.100 0.000 1.369 109 I CB 0.372 38.374 38.000 0.002 0.000 1.410 109 I HN 0.704 nan 8.210 nan 0.000 0.523 110 H N 5.818 124.868 119.070 -0.033 0.000 2.389 110 H HA -0.052 4.521 4.556 0.029 0.000 0.299 110 H C -0.368 174.832 175.328 -0.214 0.000 1.081 110 H CA 1.017 57.042 56.048 -0.039 0.000 1.345 110 H CB 0.439 30.313 29.762 0.187 0.000 1.393 110 H HN 0.536 nan 8.280 nan 0.000 0.520 111 W N -1.191 120.188 121.300 0.132 0.000 3.127 111 W HA 0.247 4.922 4.660 0.024 0.000 0.330 111 W C -1.857 174.649 176.519 -0.022 0.000 1.187 111 W CA -2.093 55.229 57.345 -0.039 0.000 1.198 111 W CB 1.433 30.674 29.460 -0.366 0.000 1.408 111 W HN -0.153 nan 8.180 nan 0.000 0.529 112 P HA -0.075 nan 4.420 nan 0.000 0.225 112 P C 0.575 177.771 177.300 -0.173 0.000 1.148 112 P CA 1.164 64.039 63.100 -0.375 0.000 0.779 112 P CB -0.051 31.119 31.700 -0.883 0.000 0.780 113 T N -1.515 112.841 114.554 -0.331 0.000 2.723 113 T HA 0.528 4.896 4.350 0.030 0.000 0.297 113 T C 0.742 174.961 174.700 -0.802 0.000 0.925 113 T CA -0.765 60.915 62.100 -0.699 0.000 1.030 113 T CB 0.881 69.145 68.868 -1.008 0.000 0.905 113 T HN 0.011 nan 8.240 nan 0.000 0.502 114 G N 3.049 111.561 108.800 -0.480 0.000 2.403 114 G HA2 0.508 4.486 3.960 0.030 0.000 0.259 114 G HA3 0.508 4.486 3.960 0.030 0.000 0.259 114 G C -0.783 174.076 174.900 -0.068 0.000 1.244 114 G CA -0.526 44.183 45.100 -0.651 0.000 0.849 114 G HN 0.604 nan 8.290 nan 0.000 0.532 115 F N 0.326 120.052 119.950 -0.373 0.000 2.470 115 F HA 0.452 4.993 4.527 0.022 0.000 0.329 115 F C 0.784 176.493 175.800 -0.153 0.000 1.072 115 F CA -2.068 55.806 58.000 -0.210 0.000 0.989 115 F CB 1.836 40.679 39.000 -0.262 0.000 1.193 115 F HN 0.407 nan 8.300 nan 0.000 0.481 116 K N 4.536 124.996 120.400 0.101 0.000 2.491 116 K HA 0.045 4.383 4.320 0.030 0.000 0.279 116 K C -2.487 174.126 176.600 0.022 0.000 1.026 116 K CA -0.907 55.401 56.287 0.035 0.000 1.070 116 K CB 0.187 32.693 32.500 0.010 0.000 0.887 116 K HN 0.200 nan 8.250 nan 0.000 0.481 117 P HA 0.211 nan 4.420 nan 0.000 0.271 117 P C -0.143 177.157 177.300 0.001 0.000 1.218 117 P CA -0.104 62.982 63.100 -0.023 0.000 0.780 117 P CB 1.302 33.003 31.700 0.001 0.000 0.901 118 G N 1.434 110.233 108.800 -0.002 0.000 2.333 118 G HA2 0.071 4.049 3.960 0.030 0.000 0.288 118 G HA3 0.071 4.049 3.960 0.030 0.000 0.288 118 G C 0.220 175.145 174.900 0.041 0.000 1.286 118 G CA -0.145 44.971 45.100 0.026 0.000 0.865 118 G HN 0.502 nan 8.290 nan 0.000 0.506 119 K N 0.235 120.657 120.400 0.036 0.000 2.296 119 K HA 0.116 4.454 4.320 0.030 0.000 0.200 119 K C 0.362 176.934 176.600 -0.047 0.000 1.048 119 K CA 0.916 57.215 56.287 0.020 0.000 0.966 119 K CB 0.115 32.618 32.500 0.005 0.000 0.754 119 K HN 0.482 nan 8.250 nan 0.000 0.466 120 E N 0.894 121.089 120.200 -0.008 0.000 2.290 120 E HA 0.024 4.392 4.350 0.030 0.000 0.277 120 E C 0.011 176.696 176.600 0.140 0.000 1.035 120 E CA -0.568 55.834 56.400 0.004 0.000 0.873 120 E CB 0.432 30.166 29.700 0.058 0.000 1.029 120 E HN 0.137 nan 8.360 nan 0.000 0.419 121 F N 1.465 121.445 119.950 0.050 0.000 2.325 121 F HA -0.003 4.541 4.527 0.027 0.000 0.299 121 F C 0.782 176.530 175.800 -0.087 0.000 1.090 121 F CA 0.528 58.496 58.000 -0.053 0.000 1.392 121 F CB -0.017 38.613 39.000 -0.616 0.000 1.053 121 F HN 0.369 nan 8.300 nan 0.000 0.521 122 F N 1.312 121.538 119.950 0.460 0.000 2.523 122 F HA 0.333 4.880 4.527 0.033 0.000 0.322 122 F C -2.353 173.464 175.800 0.029 0.000 1.361 122 F CA -2.645 55.516 58.000 0.267 0.000 1.151 122 F CB -0.176 38.954 39.000 0.216 0.000 1.391 122 F HN -0.263 nan 8.300 nan 0.000 0.566 123 P HA 0.233 nan 4.420 nan 0.000 0.271 123 P C -0.659 176.593 177.300 -0.081 0.000 1.226 123 P CA 0.262 63.365 63.100 0.004 0.000 0.765 123 P CB 1.687 33.384 31.700 -0.005 0.000 0.835 124 L N 2.586 123.785 121.223 -0.039 0.000 2.354 124 L HA 0.426 4.785 4.340 0.030 0.000 0.264 124 L C 0.659 177.501 176.870 -0.046 0.000 1.008 124 L CA -1.108 53.695 54.840 -0.062 0.000 0.819 124 L CB 1.789 43.822 42.059 -0.042 0.000 1.339 124 L HN 0.340 nan 8.230 nan 0.000 0.420 125 D N -0.341 120.027 120.400 -0.055 0.000 2.478 125 D HA 0.071 4.729 4.640 0.030 0.000 0.269 125 D C 0.006 176.287 176.300 -0.032 0.000 1.232 125 D CA -0.593 53.382 54.000 -0.041 0.000 1.059 125 D CB 0.413 41.185 40.800 -0.046 0.000 1.104 125 D HN 0.510 nan 8.370 nan 0.000 0.566 126 E N -0.388 119.796 120.200 -0.026 0.000 2.148 126 E HA 0.125 4.493 4.350 0.030 0.000 0.308 126 E C -0.136 176.450 176.600 -0.023 0.000 1.278 126 E CA -0.094 56.293 56.400 -0.021 0.000 1.368 126 E CB -0.559 29.131 29.700 -0.017 0.000 1.229 126 E HN 0.540 nan 8.360 nan 0.000 0.494 127 S N 0.843 116.528 115.700 -0.026 0.000 3.395 127 S HA 0.055 4.543 4.470 0.030 0.000 0.110 127 S C 1.192 175.771 174.600 -0.035 0.000 0.765 127 S CA 0.890 59.072 58.200 -0.029 0.000 1.525 127 S CB -1.083 62.098 63.200 -0.031 0.000 0.923 127 S HN 1.073 nan 8.310 nan 0.000 0.657 128 G N 1.900 110.675 108.800 -0.041 0.000 2.179 128 G HA2 -0.195 3.783 3.960 0.030 0.000 0.220 128 G HA3 -0.195 3.783 3.960 0.030 0.000 0.220 128 G C -0.252 174.609 174.900 -0.065 0.000 0.990 128 G CA 0.046 45.118 45.100 -0.047 0.000 0.646 128 G HN 0.705 nan 8.290 nan 0.000 0.517 129 N N 0.489 119.147 118.700 -0.070 0.000 2.479 129 N HA 0.292 5.050 4.740 0.030 0.000 0.257 129 N C 0.498 175.934 175.510 -0.123 0.000 1.232 129 N CA 0.190 53.187 53.050 -0.088 0.000 0.920 129 N CB 2.198 40.638 38.487 -0.078 0.000 1.105 129 N HN 0.233 nan 8.380 nan 0.000 0.444 130 V N 2.242 122.055 119.914 -0.168 0.000 2.740 130 V HA -0.012 4.126 4.120 0.030 0.000 0.303 130 V C -0.035 175.915 176.094 -0.240 0.000 1.054 130 V CA -0.241 61.875 62.300 -0.308 0.000 1.106 130 V CB 0.904 32.391 31.823 -0.561 0.000 0.957 130 V HN 0.308 nan 8.190 nan 0.000 0.486 131 V N 9.817 129.581 119.914 -0.250 0.000 2.389 131 V HA 0.317 4.455 4.120 0.030 0.000 0.264 131 V C -1.896 174.135 176.094 -0.105 0.000 1.049 131 V CA -1.288 60.923 62.300 -0.148 0.000 0.932 131 V CB 0.809 32.573 31.823 -0.099 0.000 1.011 131 V HN 0.858 nan 8.190 nan 0.000 0.475 132 P HA 0.302 nan 4.420 nan 0.000 0.276 132 P C -0.357 176.953 177.300 0.016 0.000 1.261 132 P CA -0.300 62.801 63.100 0.002 0.000 0.800 132 P CB 0.892 32.366 31.700 -0.376 0.000 1.066 133 S N -1.113 114.628 115.700 0.068 0.000 2.664 133 S HA 0.417 4.905 4.470 0.030 0.000 0.304 133 S C 0.262 174.874 174.600 0.020 0.000 1.099 133 S CA -0.545 57.673 58.200 0.031 0.000 1.003 133 S CB 0.825 64.046 63.200 0.034 0.000 1.092 133 S HN 0.468 nan 8.310 nan 0.000 0.525 134 D N -0.206 120.205 120.400 0.019 0.000 2.336 134 D HA 0.068 4.726 4.640 0.030 0.000 0.228 134 D C 0.637 176.962 176.300 0.041 0.000 1.120 134 D CA -0.197 53.812 54.000 0.015 0.000 0.839 134 D CB -0.946 39.858 40.800 0.006 0.000 0.932 134 D HN 0.616 nan 8.370 nan 0.000 0.509 135 T N -1.084 113.511 114.554 0.068 0.000 2.870 135 T HA 0.054 4.422 4.350 0.030 0.000 0.300 135 T C 0.316 175.082 174.700 0.109 0.000 0.989 135 T CA -1.034 61.125 62.100 0.097 0.000 1.139 135 T CB 0.992 69.949 68.868 0.149 0.000 0.920 135 T HN 0.204 nan 8.240 nan 0.000 0.537 136 N N 3.436 122.189 118.700 0.090 0.000 2.488 136 N HA 0.050 4.808 4.740 0.030 0.000 0.274 136 N C 1.524 177.098 175.510 0.107 0.000 1.111 136 N CA -0.648 52.452 53.050 0.083 0.000 0.974 136 N CB 0.822 39.346 38.487 0.061 0.000 1.089 136 N HN 0.848 nan 8.380 nan 0.000 0.465 137 I N 1.569 122.203 120.570 0.107 0.000 2.454 137 I HA -0.212 3.976 4.170 0.030 0.000 0.254 137 I C 1.542 177.758 176.117 0.166 0.000 1.156 137 I CA 0.901 62.284 61.300 0.137 0.000 1.433 137 I CB -0.111 37.969 38.000 0.134 0.000 1.082 137 I HN 0.464 nan 8.210 nan 0.000 0.432 138 L N 1.011 122.312 121.223 0.131 0.000 2.083 138 L HA -0.148 4.210 4.340 0.030 0.000 0.209 138 L C 2.147 179.121 176.870 0.174 0.000 1.083 138 L CA 1.223 56.156 54.840 0.155 0.000 0.752 138 L CB -0.822 41.292 42.059 0.093 0.000 0.899 138 L HN 0.269 nan 8.230 nan 0.000 0.433 139 D N -0.638 119.834 120.400 0.120 0.000 2.183 139 D HA -0.107 4.551 4.640 0.030 0.000 0.203 139 D C 2.183 178.536 176.300 0.088 0.000 0.969 139 D CA 1.296 55.352 54.000 0.093 0.000 0.842 139 D CB 0.004 40.846 40.800 0.071 0.000 0.957 139 D HN 0.235 nan 8.370 nan 0.000 0.484 140 T N 0.077 114.689 114.554 0.097 0.000 2.867 140 T HA -0.138 4.230 4.350 0.030 0.000 0.268 140 T C 1.639 176.388 174.700 0.082 0.000 1.057 140 T CA 0.454 62.580 62.100 0.043 0.000 1.136 140 T CB -0.161 68.669 68.868 -0.064 0.000 0.874 140 T HN 0.373 nan 8.240 nan 0.000 0.466 141 W N 1.824 123.112 121.300 -0.020 0.000 2.388 141 W HA -0.089 4.582 4.660 0.019 0.000 0.294 141 W C 2.461 178.983 176.519 0.005 0.000 1.212 141 W CA 0.995 58.332 57.345 -0.014 0.000 1.271 141 W CB -0.265 29.195 29.460 -0.001 0.000 1.126 141 W HN 0.292 nan 8.180 nan 0.000 0.535 142 A N 0.889 123.744 122.820 0.058 0.000 1.902 142 A HA -0.103 4.236 4.320 0.030 0.000 0.217 142 A C 2.110 179.632 177.584 -0.104 0.000 1.181 142 A CA 2.438 54.454 52.037 -0.035 0.000 0.623 142 A CB -1.292 17.724 19.000 0.026 0.000 0.818 142 A HN 0.276 nan 8.150 nan 0.000 0.443 143 A N -0.789 121.987 122.820 -0.072 0.000 1.972 143 A HA -0.118 4.220 4.320 0.030 0.000 0.219 143 A C 2.170 179.672 177.584 -0.136 0.000 1.169 143 A CA 1.855 53.847 52.037 -0.074 0.000 0.635 143 A CB -0.473 18.511 19.000 -0.027 0.000 0.810 143 A HN 0.465 nan 8.150 nan 0.000 0.446 144 M N -0.585 118.861 119.600 -0.257 0.000 2.175 144 M HA -0.113 4.385 4.480 0.030 0.000 0.264 144 M C 1.839 177.919 176.300 -0.367 0.000 1.063 144 M CA 1.342 56.435 55.300 -0.345 0.000 1.119 144 M CB -1.317 30.931 32.600 -0.586 0.000 1.377 144 M HN 0.528 nan 8.290 nan 0.000 0.415 145 E N 0.429 120.371 120.200 -0.430 0.000 2.110 145 E HA -0.196 4.172 4.350 0.030 0.000 0.193 145 E C 1.880 178.462 176.600 -0.031 0.000 0.988 145 E CA 1.054 57.355 56.400 -0.165 0.000 0.804 145 E CB -0.107 29.509 29.700 -0.141 0.000 0.745 145 E HN 0.580 nan 8.360 nan 0.000 0.458 146 E N 0.540 120.695 120.200 -0.075 0.000 2.153 146 E HA -0.163 4.205 4.350 0.030 0.000 0.194 146 E C 2.140 178.709 176.600 -0.051 0.000 0.988 146 E CA 0.578 56.954 56.400 -0.040 0.000 0.811 146 E CB -0.033 29.641 29.700 -0.044 0.000 0.746 146 E HN 0.284 nan 8.360 nan 0.000 0.466 147 L N 0.407 121.580 121.223 -0.083 0.000 2.083 147 L HA -0.182 4.177 4.340 0.030 0.000 0.209 147 L C 2.436 179.240 176.870 -0.110 0.000 1.083 147 L CA 0.695 55.476 54.840 -0.099 0.000 0.752 147 L CB -0.444 41.550 42.059 -0.108 0.000 0.899 147 L HN 0.057 nan 8.230 nan 0.000 0.433 148 V N -0.369 119.471 119.914 -0.124 0.000 2.295 148 V HA -0.277 3.861 4.120 0.030 0.000 0.246 148 V C 1.889 177.916 176.094 -0.112 0.000 1.049 148 V CA 1.870 64.063 62.300 -0.178 0.000 1.024 148 V CB -0.503 31.104 31.823 -0.361 0.000 0.648 148 V HN 0.423 nan 8.190 nan 0.000 0.447 149 D N -0.229 120.159 120.400 -0.019 0.000 2.350 149 D HA -0.098 4.560 4.640 0.030 0.000 0.216 149 D C 1.903 178.188 176.300 -0.025 0.000 0.968 149 D CA 0.735 54.743 54.000 0.013 0.000 0.894 149 D CB -0.030 40.807 40.800 0.062 0.000 0.909 149 D HN 0.597 nan 8.370 nan 0.000 0.520 150 E N -0.735 119.436 120.200 -0.049 0.000 2.474 150 E HA 0.218 4.586 4.350 0.030 0.000 0.195 150 E C 1.260 177.818 176.600 -0.069 0.000 1.039 150 E CA 0.227 56.594 56.400 -0.055 0.000 0.881 150 E CB 0.654 30.319 29.700 -0.058 0.000 0.970 150 E HN 0.181 nan 8.360 nan 0.000 0.486 151 G N 1.339 110.087 108.800 -0.088 0.000 2.162 151 G HA2 -0.316 3.662 3.960 0.030 0.000 0.260 151 G HA3 -0.316 3.662 3.960 0.030 0.000 0.260 151 G C 0.882 175.728 174.900 -0.090 0.000 0.976 151 G CA 0.437 45.476 45.100 -0.103 0.000 0.655 151 G HN 0.275 nan 8.290 nan 0.000 0.533 152 L N -0.362 120.805 121.223 -0.094 0.000 2.240 152 L HA 0.311 4.669 4.340 0.030 0.000 0.211 152 L C 1.376 178.189 176.870 -0.095 0.000 1.106 152 L CA 1.287 56.070 54.840 -0.096 0.000 0.793 152 L CB -0.035 41.940 42.059 -0.141 0.000 0.927 152 L HN 0.542 nan 8.230 nan 0.000 0.446 153 V N -5.296 114.551 119.914 -0.111 0.000 2.888 153 V HA 0.432 4.570 4.120 0.030 0.000 0.309 153 V C 0.286 176.307 176.094 -0.122 0.000 1.114 153 V CA -0.914 61.327 62.300 -0.099 0.000 0.940 153 V CB 2.254 34.007 31.823 -0.116 0.000 1.021 153 V HN -0.144 nan 8.190 nan 0.000 0.426 154 K N 2.107 122.442 120.400 -0.107 0.000 2.262 154 K HA 0.560 4.898 4.320 0.030 0.000 0.200 154 K C 0.614 177.120 176.600 -0.156 0.000 1.049 154 K CA 1.428 57.621 56.287 -0.156 0.000 0.979 154 K CB 0.497 32.906 32.500 -0.151 0.000 0.773 154 K HN 1.161 nan 8.250 nan 0.000 0.474 155 A N 1.038 123.789 122.820 -0.116 0.000 2.539 155 A HA 0.702 5.040 4.320 0.030 0.000 0.296 155 A C -0.784 176.773 177.584 -0.044 0.000 1.073 155 A CA -0.881 51.109 52.037 -0.077 0.000 0.700 155 A CB 1.190 20.195 19.000 0.009 0.000 1.296 155 A HN 0.162 nan 8.150 nan 0.000 0.405 156 I N -0.889 119.662 120.570 -0.031 0.000 2.740 156 I HA 0.996 5.184 4.170 0.030 0.000 0.303 156 I C 0.175 176.397 176.117 0.175 0.000 1.044 156 I CA -0.794 60.500 61.300 -0.009 0.000 1.064 156 I CB 2.276 40.120 38.000 -0.259 0.000 1.249 156 I HN 0.900 nan 8.210 nan 0.000 0.433 157 G N 4.001 112.912 108.800 0.186 0.000 2.706 157 G HA2 0.704 4.682 3.960 0.030 0.000 0.307 157 G HA3 0.704 4.682 3.960 0.030 0.000 0.307 157 G C -1.287 173.638 174.900 0.041 0.000 1.307 157 G CA -0.811 44.390 45.100 0.168 0.000 0.790 157 G HN 0.983 nan 8.290 nan 0.000 0.503 158 I N -2.811 117.637 120.570 -0.205 0.000 3.145 158 I HA 0.907 5.095 4.170 0.030 0.000 0.313 158 I C -0.926 175.015 176.117 -0.294 0.000 1.122 158 I CA -1.086 59.916 61.300 -0.497 0.000 0.987 158 I CB 2.240 39.496 38.000 -1.241 0.000 1.236 158 I HN 0.670 nan 8.210 nan 0.000 0.453 159 S N 2.093 117.672 115.700 -0.202 0.000 2.543 159 S HA 0.409 4.897 4.470 0.030 0.000 0.271 159 S C -0.368 174.221 174.600 -0.018 0.000 1.148 159 S CA -0.494 57.657 58.200 -0.081 0.000 0.914 159 S CB 0.899 64.015 63.200 -0.139 0.000 1.096 159 S HN 0.937 nan 8.310 nan 0.000 0.471 160 N N 1.242 119.919 118.700 -0.038 0.000 2.741 160 N HA -0.151 4.607 4.740 0.030 0.000 0.250 160 N C -1.170 174.387 175.510 0.078 0.000 1.115 160 N CA 0.883 53.884 53.050 -0.081 0.000 0.724 160 N CB -1.397 36.644 38.487 -0.744 0.000 1.090 160 N HN 0.450 nan 8.380 nan 0.000 0.558 161 F N 1.837 121.720 119.950 -0.111 0.000 2.420 161 F HA 0.249 4.792 4.527 0.027 0.000 0.352 161 F C 1.460 177.234 175.800 -0.043 0.000 1.108 161 F CA -1.222 56.721 58.000 -0.095 0.000 1.162 161 F CB 0.613 39.555 39.000 -0.097 0.000 1.118 161 F HN 0.092 nan 8.300 nan 0.000 0.510 162 N N 1.533 120.250 118.700 0.029 0.000 2.366 162 N HA 0.014 4.772 4.740 0.030 0.000 0.277 162 N C 1.357 176.866 175.510 -0.001 0.000 1.275 162 N CA -0.117 52.943 53.050 0.016 0.000 0.964 162 N CB -0.152 38.298 38.487 -0.062 0.000 1.167 162 N HN 0.646 nan 8.380 nan 0.000 0.568 163 H N -0.664 118.250 119.070 -0.260 0.000 2.290 163 H HA -0.083 4.492 4.556 0.032 0.000 0.298 163 H C 1.269 176.424 175.328 -0.287 0.000 1.087 163 H CA 1.649 57.489 56.048 -0.347 0.000 1.291 163 H CB 0.011 29.281 29.762 -0.820 0.000 1.369 163 H HN 0.348 nan 8.280 nan 0.000 0.492 164 L N 1.408 122.386 121.223 -0.407 0.000 2.127 164 L HA -0.180 4.178 4.340 0.030 0.000 0.211 164 L C 2.721 179.465 176.870 -0.210 0.000 1.089 164 L CA 1.486 56.117 54.840 -0.349 0.000 0.757 164 L CB -1.022 40.910 42.059 -0.210 0.000 0.899 164 L HN 0.427 nan 8.230 nan 0.000 0.434 165 Q N -1.726 117.993 119.800 -0.136 0.000 2.137 165 Q HA -0.066 4.292 4.340 0.030 0.000 0.198 165 Q C 2.258 178.325 176.000 0.112 0.000 0.960 165 Q CA 0.894 56.663 55.803 -0.057 0.000 0.847 165 Q CB -0.027 28.585 28.738 -0.210 0.000 0.915 165 Q HN 0.329 nan 8.270 nan 0.000 0.448 166 V N 1.335 121.324 119.914 0.125 0.000 2.343 166 V HA -0.262 3.876 4.120 0.030 0.000 0.247 166 V C 2.123 178.236 176.094 0.032 0.000 1.051 166 V CA 1.969 64.327 62.300 0.096 0.000 1.036 166 V CB -0.505 31.422 31.823 0.174 0.000 0.654 166 V HN 0.383 nan 8.190 nan 0.000 0.451 167 E N -0.277 119.917 120.200 -0.009 0.000 2.110 167 E HA -0.235 4.133 4.350 0.030 0.000 0.193 167 E C 2.270 178.829 176.600 -0.067 0.000 0.988 167 E CA 1.470 57.843 56.400 -0.045 0.000 0.804 167 E CB -0.119 29.431 29.700 -0.251 0.000 0.745 167 E HN 0.565 nan 8.360 nan 0.000 0.458 168 M N 0.271 119.825 119.600 -0.077 0.000 2.108 168 M HA -0.202 4.296 4.480 0.030 0.000 0.261 168 M C 2.166 178.421 176.300 -0.074 0.000 1.066 168 M CA 1.125 56.388 55.300 -0.062 0.000 1.107 168 M CB -0.166 32.404 32.600 -0.050 0.000 1.356 168 M HN 0.188 nan 8.290 nan 0.000 0.406 169 I N 0.340 120.841 120.570 -0.116 0.000 2.202 169 I HA -0.220 3.968 4.170 0.030 0.000 0.242 169 I C 2.305 178.281 176.117 -0.236 0.000 1.091 169 I CA 1.563 62.701 61.300 -0.270 0.000 1.368 169 I CB -1.154 36.527 38.000 -0.531 0.000 1.058 169 I HN 0.354 nan 8.210 nan 0.000 0.410 170 L N 0.715 121.837 121.223 -0.169 0.000 2.191 170 L HA -0.182 4.177 4.340 0.030 0.000 0.212 170 L C 1.263 178.095 176.870 -0.063 0.000 1.103 170 L CA 1.069 55.842 54.840 -0.111 0.000 0.769 170 L CB -0.569 41.451 42.059 -0.065 0.000 0.908 170 L HN 0.304 nan 8.230 nan 0.000 0.438 171 N N -0.004 118.664 118.700 -0.053 0.000 2.268 171 N HA 0.019 4.777 4.740 0.030 0.000 0.204 171 N C 0.271 175.766 175.510 -0.026 0.000 1.124 171 N CA 0.117 53.149 53.050 -0.031 0.000 0.838 171 N CB 0.100 38.572 38.487 -0.026 0.000 0.994 171 N HN 0.225 nan 8.380 nan 0.000 0.489 172 K N 2.273 122.653 120.400 -0.034 0.000 2.472 172 K HA 0.069 4.407 4.320 0.030 0.000 0.280 172 K C -2.398 174.208 176.600 0.010 0.000 1.028 172 K CA -1.054 55.230 56.287 -0.005 0.000 1.045 172 K CB 0.454 32.962 32.500 0.014 0.000 0.902 172 K HN -0.106 nan 8.250 nan 0.000 0.478 173 P HA 0.049 nan 4.420 nan 0.000 0.267 173 P C 0.098 177.408 177.300 0.017 0.000 1.209 173 P CA 0.544 63.650 63.100 0.011 0.000 0.763 173 P CB 0.847 32.553 31.700 0.011 0.000 0.816 174 G N 2.137 110.941 108.800 0.007 0.000 2.143 174 G HA2 -0.277 3.701 3.960 0.030 0.000 0.248 174 G HA3 -0.277 3.701 3.960 0.030 0.000 0.248 174 G C -0.021 174.882 174.900 0.004 0.000 0.991 174 G CA -0.262 44.838 45.100 0.000 0.000 0.689 174 G HN 0.611 nan 8.290 nan 0.000 0.522 175 L N 0.207 121.444 121.223 0.022 0.000 2.578 175 L HA 0.415 4.773 4.340 0.030 0.000 0.279 175 L C 1.442 178.306 176.870 -0.010 0.000 1.227 175 L CA 1.870 56.744 54.840 0.055 0.000 0.900 175 L CB 0.626 42.712 42.059 0.046 0.000 1.144 175 L HN 0.311 nan 8.230 nan 0.000 0.496 176 K N 3.390 123.754 120.400 -0.060 0.000 2.286 176 K HA 0.126 4.464 4.320 0.030 0.000 0.203 176 K C -0.662 175.655 176.600 -0.473 0.000 1.078 176 K CA 0.100 56.183 56.287 -0.339 0.000 0.957 176 K CB 0.294 32.482 32.500 -0.520 0.000 1.018 176 K HN 0.560 nan 8.250 nan 0.000 0.484 177 Y N 1.743 122.144 120.300 0.169 0.000 2.391 177 Y HA 0.369 4.936 4.550 0.029 0.000 0.341 177 Y C -0.613 175.500 175.900 0.355 0.000 0.965 177 Y CA -1.229 56.984 58.100 0.188 0.000 1.067 177 Y CB 1.562 40.091 38.460 0.115 0.000 1.199 177 Y HN -0.218 nan 8.280 nan 0.000 0.450 178 K N 4.449 125.060 120.400 0.353 0.000 2.355 178 K HA 0.215 4.553 4.320 0.030 0.000 0.270 178 K C -2.454 174.311 176.600 0.274 0.000 1.003 178 K CA -1.551 54.857 56.287 0.201 0.000 0.957 178 K CB 0.194 32.739 32.500 0.075 0.000 0.939 178 K HN 0.316 nan 8.250 nan 0.000 0.482 179 P HA -0.050 nan 4.420 nan 0.000 0.268 179 P C -0.446 176.890 177.300 0.059 0.000 1.205 179 P CA 0.197 63.349 63.100 0.087 0.000 0.771 179 P CB 0.906 32.438 31.700 -0.280 0.000 0.858 180 A N 2.775 125.651 122.820 0.094 0.000 1.997 180 A HA 0.223 4.561 4.320 0.030 0.000 0.212 180 A C 0.584 178.175 177.584 0.012 0.000 1.178 180 A CA 1.082 53.149 52.037 0.051 0.000 0.698 180 A CB 0.067 19.110 19.000 0.072 0.000 0.842 180 A HN 0.413 nan 8.150 nan 0.000 0.458 181 V N 0.255 120.171 119.914 0.004 0.000 2.888 181 V HA 0.307 4.445 4.120 0.030 0.000 0.309 181 V C -0.998 175.060 176.094 -0.061 0.000 1.114 181 V CA -0.908 61.383 62.300 -0.016 0.000 0.940 181 V CB 1.908 33.742 31.823 0.017 0.000 1.021 181 V HN 0.498 nan 8.190 nan 0.000 0.426 182 N N 2.906 121.572 118.700 -0.058 0.000 2.483 182 N HA 0.361 5.119 4.740 0.030 0.000 0.267 182 N C -0.838 174.664 175.510 -0.014 0.000 0.998 182 N CA -0.449 52.559 53.050 -0.069 0.000 0.918 182 N CB 1.582 40.034 38.487 -0.058 0.000 1.215 182 N HN 0.819 nan 8.380 nan 0.000 0.500 183 Q N 5.984 125.787 119.800 0.004 0.000 2.360 183 Q HA 0.381 4.739 4.340 0.030 0.000 0.254 183 Q C -0.783 175.297 176.000 0.132 0.000 0.975 183 Q CA -0.556 55.295 55.803 0.080 0.000 0.912 183 Q CB 0.629 29.429 28.738 0.102 0.000 1.212 183 Q HN 0.681 nan 8.270 nan 0.000 0.452 184 I N -0.163 120.443 120.570 0.060 0.000 2.934 184 I HA 0.564 4.752 4.170 0.030 0.000 0.306 184 I C -0.659 175.074 176.117 -0.640 0.000 1.110 184 I CA -1.208 60.010 61.300 -0.136 0.000 1.019 184 I CB 2.114 40.068 38.000 -0.078 0.000 1.227 184 I HN 0.518 nan 8.210 nan 0.000 0.434 185 E N 2.781 122.309 120.200 -1.120 0.000 2.384 185 E HA 0.305 4.673 4.350 0.030 0.000 0.266 185 E C -1.487 174.803 176.600 -0.518 0.000 1.012 185 E CA -0.179 55.548 56.400 -1.123 0.000 0.901 185 E CB 1.073 30.300 29.700 -0.789 0.000 0.967 185 E HN 0.747 nan 8.360 nan 0.000 0.435 186 C N 6.614 125.703 119.300 -0.353 0.000 2.989 186 C HA 0.506 4.984 4.460 0.030 0.000 0.397 186 C C -1.605 173.316 174.990 -0.115 0.000 1.022 186 C CA -0.305 58.539 59.018 -0.291 0.000 1.232 186 C CB 0.419 28.053 27.740 -0.177 0.000 1.638 186 C HN 0.993 nan 8.230 nan 0.000 0.534 187 H N 2.381 121.530 119.070 0.132 0.000 2.904 187 H HA 0.311 4.885 4.556 0.030 0.000 0.290 187 H C -2.864 172.622 175.328 0.264 0.000 1.437 187 H CA -1.047 55.130 56.048 0.215 0.000 1.147 187 H CB 0.516 30.369 29.762 0.151 0.000 1.824 187 H HN 0.130 nan 8.280 nan 0.000 0.505 188 P HA -0.130 nan 4.420 nan 0.000 0.219 188 P C 0.717 178.228 177.300 0.352 0.000 1.146 188 P CA 1.437 64.646 63.100 0.182 0.000 0.808 188 P CB -0.124 31.501 31.700 -0.124 0.000 0.779 189 Y N -1.762 118.828 120.300 0.483 0.000 2.546 189 Y HA 0.279 4.847 4.550 0.030 0.000 0.287 189 Y C 1.105 177.230 175.900 0.375 0.000 1.158 189 Y CA -0.417 57.949 58.100 0.442 0.000 1.307 189 Y CB -0.436 38.317 38.460 0.488 0.000 1.036 189 Y HN -0.108 nan 8.280 nan 0.000 0.532 190 L N 0.317 121.712 121.223 0.286 0.000 2.492 190 L HA 0.295 4.653 4.340 0.030 0.000 0.259 190 L C 0.796 177.618 176.870 -0.080 0.000 1.229 190 L CA 0.057 54.892 54.840 -0.008 0.000 0.903 190 L CB 0.449 42.358 42.059 -0.251 0.000 1.114 190 L HN 0.061 nan 8.230 nan 0.000 0.494 191 T N -1.881 112.699 114.554 0.043 0.000 3.067 191 T HA 0.040 4.408 4.350 0.030 0.000 0.257 191 T C 0.672 175.364 174.700 -0.014 0.000 1.105 191 T CA 0.403 62.535 62.100 0.054 0.000 1.104 191 T CB -0.106 68.838 68.868 0.126 0.000 0.925 191 T HN 0.549 nan 8.240 nan 0.000 0.498 192 Q N 0.233 120.022 119.800 -0.020 0.000 2.475 192 Q HA -0.248 4.110 4.340 0.030 0.000 0.280 192 Q C 0.642 176.632 176.000 -0.016 0.000 1.234 192 Q CA 0.966 56.759 55.803 -0.017 0.000 0.873 192 Q CB -1.787 26.927 28.738 -0.040 0.000 1.256 192 Q HN 0.694 nan 8.270 nan 0.000 0.475 193 E N 0.698 120.879 120.200 -0.031 0.000 2.070 193 E HA -0.216 4.153 4.350 0.030 0.000 0.197 193 E C 1.751 178.317 176.600 -0.057 0.000 1.004 193 E CA 1.795 58.168 56.400 -0.046 0.000 0.805 193 E CB -0.005 29.664 29.700 -0.051 0.000 0.744 193 E HN 0.188 nan 8.360 nan 0.000 0.451 194 K N 0.259 120.584 120.400 -0.124 0.000 2.057 194 K HA -0.081 4.257 4.320 0.030 0.000 0.206 194 K C 1.843 178.486 176.600 0.072 0.000 1.050 194 K CA 0.685 56.851 56.287 -0.202 0.000 0.935 194 K CB -0.405 31.631 32.500 -0.774 0.000 0.715 194 K HN 0.088 nan 8.250 nan 0.000 0.439 195 L N 0.530 121.873 121.223 0.200 0.000 2.056 195 L HA 0.043 4.401 4.340 0.030 0.000 0.207 195 L C 1.902 178.906 176.870 0.222 0.000 1.078 195 L CA 1.514 56.558 54.840 0.340 0.000 0.749 195 L CB -0.408 41.831 42.059 0.299 0.000 0.901 195 L HN 0.212 nan 8.230 nan 0.000 0.433 196 I N -0.716 119.915 120.570 0.103 0.000 2.179 196 I HA -0.292 3.896 4.170 0.030 0.000 0.242 196 I C 2.586 178.729 176.117 0.043 0.000 1.088 196 I CA 1.326 62.651 61.300 0.042 0.000 1.357 196 I CB -0.430 37.559 38.000 -0.019 0.000 1.051 196 I HN 0.438 nan 8.210 nan 0.000 0.409 197 Q N 0.176 120.007 119.800 0.051 0.000 2.124 197 Q HA -0.263 4.096 4.340 0.030 0.000 0.202 197 Q C 2.168 178.229 176.000 0.102 0.000 0.977 197 Q CA 1.866 57.697 55.803 0.046 0.000 0.850 197 Q CB -0.303 28.451 28.738 0.026 0.000 0.901 197 Q HN 0.553 nan 8.270 nan 0.000 0.429 198 Y N 0.165 120.504 120.300 0.065 0.000 2.145 198 Y HA -0.230 4.337 4.550 0.029 0.000 0.286 198 Y C 2.444 178.391 175.900 0.078 0.000 1.145 198 Y CA 1.508 59.677 58.100 0.115 0.000 1.148 198 Y CB -0.647 37.963 38.460 0.251 0.000 0.981 198 Y HN 0.177 nan 8.280 nan 0.000 0.507 199 C N 0.526 119.801 119.300 -0.042 0.000 2.453 199 C HA -0.197 4.281 4.460 0.030 0.000 0.277 199 C C 2.635 177.521 174.990 -0.174 0.000 1.262 199 C CA 1.418 60.333 59.018 -0.172 0.000 1.718 199 C CB -1.142 26.578 27.740 -0.033 0.000 2.031 199 C HN 0.619 nan 8.230 nan 0.000 0.480 200 Q N 0.985 120.728 119.800 -0.095 0.000 2.124 200 Q HA -0.173 4.185 4.340 0.030 0.000 0.202 200 Q C 2.347 178.288 176.000 -0.099 0.000 0.977 200 Q CA 1.955 57.708 55.803 -0.083 0.000 0.850 200 Q CB -0.340 28.365 28.738 -0.055 0.000 0.901 200 Q HN 0.850 nan 8.270 nan 0.000 0.429 201 S N 0.287 115.919 115.700 -0.113 0.000 2.469 201 S HA -0.063 4.426 4.470 0.030 0.000 0.238 201 S C 1.510 176.025 174.600 -0.140 0.000 0.998 201 S CA 0.723 58.864 58.200 -0.099 0.000 0.957 201 S CB 0.106 63.273 63.200 -0.054 0.000 0.764 201 S HN 0.121 nan 8.310 nan 0.000 0.514 202 K N 0.547 120.812 120.400 -0.226 0.000 2.358 202 K HA 0.301 4.639 4.320 0.030 0.000 0.197 202 K C 1.319 177.837 176.600 -0.138 0.000 1.025 202 K CA 0.563 56.720 56.287 -0.216 0.000 1.104 202 K CB -0.015 32.268 32.500 -0.362 0.000 0.855 202 K HN 0.565 nan 8.250 nan 0.000 0.531 203 G N 1.915 110.648 108.800 -0.111 0.000 2.143 203 G HA2 -0.253 3.725 3.960 0.030 0.000 0.249 203 G HA3 -0.253 3.725 3.960 0.030 0.000 0.249 203 G C 0.087 174.945 174.900 -0.071 0.000 0.981 203 G CA -0.097 44.959 45.100 -0.073 0.000 0.665 203 G HN 0.288 nan 8.290 nan 0.000 0.528 204 I N 1.257 121.769 120.570 -0.096 0.000 2.325 204 I HA 0.358 4.546 4.170 0.030 0.000 0.291 204 I C 0.884 176.961 176.117 -0.066 0.000 1.019 204 I CA -0.962 60.288 61.300 -0.082 0.000 1.302 204 I CB 1.570 39.502 38.000 -0.113 0.000 1.401 204 I HN -0.111 nan 8.210 nan 0.000 0.485 205 V N 7.556 127.441 119.914 -0.048 0.000 2.614 205 V HA 0.136 4.274 4.120 0.030 0.000 0.291 205 V C 0.282 176.353 176.094 -0.037 0.000 1.049 205 V CA -0.427 61.845 62.300 -0.046 0.000 1.038 205 V CB 1.514 33.309 31.823 -0.046 0.000 0.980 205 V HN 0.370 nan 8.190 nan 0.000 0.481 206 V N 4.215 124.107 119.914 -0.037 0.000 2.394 206 V HA 0.347 4.485 4.120 0.030 0.000 0.282 206 V C 0.363 176.449 176.094 -0.013 0.000 1.031 206 V CA -0.313 61.972 62.300 -0.025 0.000 0.881 206 V CB 1.847 33.651 31.823 -0.033 0.000 0.982 206 V HN 0.984 nan 8.190 nan 0.000 0.451 207 T N 4.435 119.001 114.554 0.019 0.000 2.799 207 T HA 0.617 4.986 4.350 0.030 0.000 0.286 207 T C 0.128 174.863 174.700 0.057 0.000 0.973 207 T CA -0.232 61.904 62.100 0.060 0.000 1.035 207 T CB 1.443 70.383 68.868 0.120 0.000 0.932 207 T HN 0.869 nan 8.240 nan 0.000 0.469 208 A N 3.618 126.468 122.820 0.051 0.000 2.252 208 A HA 0.648 4.986 4.320 0.030 0.000 0.309 208 A C -0.521 177.150 177.584 0.146 0.000 1.285 208 A CA -0.742 51.312 52.037 0.027 0.000 0.900 208 A CB -0.107 18.890 19.000 -0.005 0.000 1.157 208 A HN 0.821 nan 8.150 nan 0.000 0.536 209 Y N 0.885 121.252 120.300 0.110 0.000 2.519 209 Y HA 0.605 5.173 4.550 0.029 0.000 0.324 209 Y C 0.540 176.575 175.900 0.224 0.000 1.214 209 Y CA -1.454 56.742 58.100 0.162 0.000 1.260 209 Y CB 0.496 39.053 38.460 0.162 0.000 1.311 209 Y HN 0.749 nan 8.280 nan 0.000 0.505 210 S N 1.675 117.725 115.700 0.584 0.000 3.550 210 S HA -0.124 4.364 4.470 0.030 0.000 0.372 210 S C -1.792 173.025 174.600 0.361 0.000 0.966 210 S CA 0.690 59.173 58.200 0.471 0.000 1.229 210 S CB -1.215 62.337 63.200 0.586 0.000 0.917 210 S HN 0.846 nan 8.310 nan 0.000 0.496 211 P HA 0.023 nan 4.420 nan 0.000 0.229 211 P C 0.919 178.320 177.300 0.168 0.000 1.160 211 P CA 0.656 63.899 63.100 0.239 0.000 0.777 211 P CB 0.037 31.845 31.700 0.180 0.000 0.814 212 L N -1.671 119.630 121.223 0.130 0.000 2.607 212 L HA 0.363 4.721 4.340 0.030 0.000 0.228 212 L C 1.434 178.325 176.870 0.034 0.000 1.123 212 L CA 0.541 55.420 54.840 0.065 0.000 0.890 212 L CB -0.763 41.334 42.059 0.063 0.000 1.103 212 L HN 0.059 nan 8.230 nan 0.000 0.468 213 G N -0.110 108.720 108.800 0.051 0.000 2.136 213 G HA2 -0.328 3.650 3.960 0.030 0.000 0.242 213 G HA3 -0.328 3.650 3.960 0.030 0.000 0.242 213 G C 0.527 175.549 174.900 0.203 0.000 0.989 213 G CA 0.328 45.481 45.100 0.089 0.000 0.682 213 G HN 0.285 nan 8.290 nan 0.000 0.522 214 S N -0.282 115.514 115.700 0.160 0.000 3.524 214 S HA -0.155 4.333 4.470 0.030 0.000 0.377 214 S C 0.112 174.726 174.600 0.023 0.000 0.949 214 S CA 1.116 59.376 58.200 0.100 0.000 1.264 214 S CB -0.324 62.994 63.200 0.197 0.000 0.918 214 S HN 0.678 nan 8.310 nan 0.000 0.517 215 P HA -0.084 nan 4.420 nan 0.000 0.223 215 P C 0.741 177.987 177.300 -0.089 0.000 1.144 215 P CA 1.404 64.497 63.100 -0.013 0.000 0.783 215 P CB -0.169 31.523 31.700 -0.013 0.000 0.771 216 D N -0.501 119.800 120.400 -0.164 0.000 2.340 216 D HA -0.042 4.616 4.640 0.030 0.000 0.217 216 D C 0.709 176.765 176.300 -0.406 0.000 1.081 216 D CA -0.286 53.565 54.000 -0.249 0.000 0.842 216 D CB -0.654 39.992 40.800 -0.256 0.000 0.934 216 D HN 0.245 nan 8.370 nan 0.000 0.511 217 R N 1.007 121.241 120.500 -0.444 0.000 2.640 217 R HA 0.120 4.478 4.340 0.030 0.000 0.270 217 R C -1.686 174.182 176.300 -0.720 0.000 1.024 217 R CA -0.800 54.837 56.100 -0.771 0.000 1.085 217 R CB -0.306 29.517 30.300 -0.794 0.000 0.963 217 R HN -0.129 nan 8.270 nan 0.000 0.426 218 P HA -0.078 nan 4.420 nan 0.000 0.230 218 P C -0.012 177.223 177.300 -0.109 0.000 1.158 218 P CA 0.813 63.705 63.100 -0.346 0.000 0.769 218 P CB -0.082 31.508 31.700 -0.183 0.000 0.807 219 W N -1.348 119.994 121.300 0.070 0.000 3.123 219 W HA 0.695 5.373 4.660 0.031 0.000 0.383 219 W C 0.029 176.612 176.519 0.107 0.000 1.102 219 W CA -1.121 56.275 57.345 0.085 0.000 1.865 219 W CB -1.202 28.318 29.460 0.101 0.000 1.111 219 W HN -0.155 nan 8.180 nan 0.000 0.621 220 A N 2.437 125.320 122.820 0.105 0.000 2.540 220 A HA 0.366 4.704 4.320 0.030 0.000 0.239 220 A C 0.248 177.934 177.584 0.170 0.000 1.061 220 A CA 0.290 52.421 52.037 0.157 0.000 0.758 220 A CB 0.228 19.260 19.000 0.053 0.000 0.991 220 A HN 0.124 nan 8.150 nan 0.000 0.502 221 K N 3.077 123.596 120.400 0.198 0.000 2.318 221 K HA 0.434 4.772 4.320 0.030 0.000 0.249 221 K C -2.103 174.557 176.600 0.100 0.000 0.942 221 K CA -2.475 53.902 56.287 0.150 0.000 0.808 221 K CB 1.541 34.147 32.500 0.176 0.000 1.189 221 K HN 0.345 nan 8.250 nan 0.000 0.428 222 P HA -0.191 nan 4.420 nan 0.000 0.215 222 P C 0.637 177.943 177.300 0.010 0.000 1.153 222 P CA 1.349 64.466 63.100 0.029 0.000 0.853 222 P CB 0.362 32.075 31.700 0.021 0.000 0.788 223 E N -0.142 120.071 120.200 0.022 0.000 2.516 223 E HA -0.054 4.314 4.350 0.030 0.000 0.199 223 E C -0.246 176.329 176.600 -0.042 0.000 1.069 223 E CA 0.400 56.797 56.400 -0.005 0.000 0.876 223 E CB -0.757 28.954 29.700 0.017 0.000 0.843 223 E HN 0.221 nan 8.360 nan 0.000 0.530 224 D N 3.736 124.120 120.400 -0.026 0.000 2.345 224 D HA 0.181 4.840 4.640 0.030 0.000 0.247 224 D C -1.851 174.247 176.300 -0.336 0.000 1.108 224 D CA -1.595 52.329 54.000 -0.126 0.000 0.894 224 D CB 0.861 41.712 40.800 0.087 0.000 1.203 224 D HN 0.107 nan 8.370 nan 0.000 0.430 225 P HA 0.061 nan 4.420 nan 0.000 0.273 225 P C -0.650 176.424 177.300 -0.377 0.000 1.250 225 P CA -0.417 62.353 63.100 -0.551 0.000 0.793 225 P CB 0.732 31.869 31.700 -0.940 0.000 1.011 226 S N 0.541 116.176 115.700 -0.107 0.000 2.789 226 S HA 0.258 4.746 4.470 0.030 0.000 0.286 226 S C 1.168 175.796 174.600 0.046 0.000 1.153 226 S CA -0.727 57.456 58.200 -0.028 0.000 1.084 226 S CB -0.229 62.943 63.200 -0.047 0.000 1.036 226 S HN 0.318 nan 8.310 nan 0.000 0.484 227 L N 4.246 125.455 121.223 -0.024 0.000 2.013 227 L HA -0.135 4.223 4.340 0.030 0.000 0.212 227 L C 1.992 178.803 176.870 -0.097 0.000 1.073 227 L CA 1.613 56.328 54.840 -0.207 0.000 0.753 227 L CB -0.305 41.566 42.059 -0.314 0.000 0.890 227 L HN 0.669 nan 8.230 nan 0.000 0.432 228 L N -0.897 120.292 121.223 -0.055 0.000 2.465 228 L HA -0.092 4.266 4.340 0.030 0.000 0.224 228 L C 1.780 178.632 176.870 -0.030 0.000 1.145 228 L CA 0.511 55.330 54.840 -0.035 0.000 0.834 228 L CB -0.155 41.892 42.059 -0.020 0.000 0.944 228 L HN 0.267 nan 8.230 nan 0.000 0.451 229 E N -1.130 119.052 120.200 -0.029 0.000 2.526 229 E HA 0.045 4.413 4.350 0.030 0.000 0.208 229 E C -0.078 176.503 176.600 -0.032 0.000 0.997 229 E CA -0.009 56.374 56.400 -0.029 0.000 0.961 229 E CB 0.211 29.893 29.700 -0.030 0.000 1.030 229 E HN 0.187 nan 8.360 nan 0.000 0.483 230 D N 2.380 122.762 120.400 -0.029 0.000 2.363 230 D HA 0.008 4.666 4.640 0.030 0.000 0.263 230 D C -1.636 174.631 176.300 -0.055 0.000 1.258 230 D CA -1.833 52.142 54.000 -0.041 0.000 0.907 230 D CB 1.495 42.280 40.800 -0.024 0.000 1.107 230 D HN -0.139 nan 8.370 nan 0.000 0.495 231 P HA -0.125 nan 4.420 nan 0.000 0.217 231 P C 1.111 178.386 177.300 -0.042 0.000 1.148 231 P CA 1.142 64.214 63.100 -0.048 0.000 0.828 231 P CB 0.246 31.916 31.700 -0.051 0.000 0.783 232 R N -0.918 119.536 120.500 -0.076 0.000 2.115 232 R HA 0.014 4.372 4.340 0.030 0.000 0.230 232 R C 2.269 178.603 176.300 0.057 0.000 1.111 232 R CA 1.059 57.140 56.100 -0.031 0.000 0.976 232 R CB -0.666 29.527 30.300 -0.178 0.000 0.870 232 R HN 0.267 nan 8.270 nan 0.000 0.445 233 I N 0.700 121.287 120.570 0.027 0.000 2.480 233 I HA -0.155 4.033 4.170 0.030 0.000 0.251 233 I C 1.902 178.034 176.117 0.025 0.000 1.124 233 I CA 0.930 62.264 61.300 0.056 0.000 1.444 233 I CB -0.202 37.807 38.000 0.015 0.000 1.098 233 I HN 0.063 nan 8.210 nan 0.000 0.428 234 K N 1.424 121.825 120.400 0.002 0.000 2.113 234 K HA -0.187 4.151 4.320 0.030 0.000 0.208 234 K C 2.266 178.869 176.600 0.005 0.000 1.047 234 K CA 1.675 57.960 56.287 -0.003 0.000 0.928 234 K CB -0.281 32.211 32.500 -0.014 0.000 0.716 234 K HN 0.322 nan 8.250 nan 0.000 0.446 235 A N 1.538 124.366 122.820 0.012 0.000 1.898 235 A HA -0.129 4.209 4.320 0.030 0.000 0.216 235 A C 2.127 179.728 177.584 0.028 0.000 1.181 235 A CA 1.186 53.231 52.037 0.013 0.000 0.620 235 A CB -0.525 18.485 19.000 0.016 0.000 0.819 235 A HN 0.169 nan 8.150 nan 0.000 0.442 236 I N -0.161 120.445 120.570 0.059 0.000 2.226 236 I HA -0.296 3.892 4.170 0.030 0.000 0.245 236 I C 2.987 179.192 176.117 0.146 0.000 1.100 236 I CA 0.978 62.343 61.300 0.108 0.000 1.374 236 I CB -0.410 37.661 38.000 0.118 0.000 1.057 236 I HN 0.369 nan 8.210 nan 0.000 0.413 237 A N 0.966 123.830 122.820 0.074 0.000 1.892 237 A HA -0.257 4.082 4.320 0.030 0.000 0.218 237 A C 2.548 180.134 177.584 0.002 0.000 1.188 237 A CA 2.232 54.285 52.037 0.026 0.000 0.631 237 A CB -0.953 18.041 19.000 -0.009 0.000 0.822 237 A HN 0.452 nan 8.150 nan 0.000 0.447 238 A N -0.284 122.533 122.820 -0.005 0.000 1.972 238 A HA -0.154 4.184 4.320 0.030 0.000 0.219 238 A C 2.118 179.677 177.584 -0.042 0.000 1.169 238 A CA 1.973 53.995 52.037 -0.026 0.000 0.635 238 A CB -0.432 18.554 19.000 -0.022 0.000 0.810 238 A HN 0.635 nan 8.150 nan 0.000 0.446 239 K N -1.251 119.119 120.400 -0.050 0.000 2.217 239 K HA -0.148 4.190 4.320 0.030 0.000 0.202 239 K C 1.115 177.582 176.600 -0.221 0.000 1.051 239 K CA 1.324 57.526 56.287 -0.141 0.000 0.952 239 K CB -0.239 32.151 32.500 -0.184 0.000 0.736 239 K HN 0.632 nan 8.250 nan 0.000 0.453 240 H N 0.127 119.157 119.070 -0.067 0.000 2.529 240 H HA 0.042 4.617 4.556 0.030 0.000 0.277 240 H C 0.023 175.242 175.328 -0.180 0.000 1.004 240 H CA 0.144 56.127 56.048 -0.109 0.000 1.167 240 H CB 0.223 29.899 29.762 -0.143 0.000 1.445 240 H HN 0.296 nan 8.280 nan 0.000 0.554 241 N N 1.795 120.461 118.700 -0.057 0.000 2.725 241 N HA -0.175 4.584 4.740 0.030 0.000 0.251 241 N C -0.862 174.561 175.510 -0.145 0.000 1.031 241 N CA 0.518 53.519 53.050 -0.081 0.000 0.720 241 N CB -0.471 37.981 38.487 -0.058 0.000 0.930 241 N HN 0.230 nan 8.380 nan 0.000 0.543 242 K N -0.869 119.412 120.400 -0.198 0.000 2.378 242 K HA 0.558 4.896 4.320 0.030 0.000 0.244 242 K C 0.635 177.147 176.600 -0.147 0.000 1.039 242 K CA -0.289 55.837 56.287 -0.268 0.000 0.863 242 K CB 0.532 32.659 32.500 -0.622 0.000 1.326 242 K HN 0.278 nan 8.250 nan 0.000 0.460 243 T N -2.786 111.703 114.554 -0.108 0.000 2.824 243 T HA 0.107 4.475 4.350 0.030 0.000 0.277 243 T C 1.487 176.165 174.700 -0.037 0.000 0.975 243 T CA 0.146 62.215 62.100 -0.053 0.000 0.966 243 T CB 0.581 69.434 68.868 -0.024 0.000 1.054 243 T HN 0.634 nan 8.240 nan 0.000 0.533 244 T N -1.047 113.497 114.554 -0.017 0.000 2.746 244 T HA -0.052 4.316 4.350 0.030 0.000 0.267 244 T C 2.333 177.039 174.700 0.010 0.000 1.039 244 T CA 1.035 63.131 62.100 -0.006 0.000 1.142 244 T CB -1.081 67.780 68.868 -0.012 0.000 0.866 244 T HN 0.840 nan 8.240 nan 0.000 0.444 245 A N 1.792 124.621 122.820 0.015 0.000 1.877 245 A HA -0.150 4.188 4.320 0.030 0.000 0.216 245 A C 2.498 180.116 177.584 0.057 0.000 1.186 245 A CA 1.785 53.843 52.037 0.036 0.000 0.620 245 A CB -0.970 18.053 19.000 0.039 0.000 0.822 245 A HN 0.646 nan 8.150 nan 0.000 0.443 246 Q N -0.578 119.256 119.800 0.056 0.000 2.096 246 Q HA -0.147 4.211 4.340 0.030 0.000 0.204 246 Q C 2.142 178.267 176.000 0.208 0.000 0.982 246 Q CA 1.777 57.644 55.803 0.107 0.000 0.850 246 Q CB -0.405 28.355 28.738 0.037 0.000 0.901 246 Q HN 0.502 nan 8.270 nan 0.000 0.422 247 V N 0.906 120.909 119.914 0.149 0.000 2.343 247 V HA -0.247 3.891 4.120 0.030 0.000 0.247 247 V C 2.117 178.289 176.094 0.131 0.000 1.051 247 V CA 1.509 63.916 62.300 0.180 0.000 1.036 247 V CB -0.421 31.453 31.823 0.085 0.000 0.654 247 V HN 0.356 nan 8.190 nan 0.000 0.451 248 L N -0.857 120.420 121.223 0.090 0.000 2.201 248 L HA -0.127 4.232 4.340 0.030 0.000 0.212 248 L C 2.192 179.150 176.870 0.145 0.000 1.105 248 L CA 1.367 56.273 54.840 0.111 0.000 0.775 248 L CB -0.354 41.745 42.059 0.066 0.000 0.913 248 L HN 0.303 nan 8.230 nan 0.000 0.440 249 I N -0.918 119.707 120.570 0.093 0.000 2.480 249 I HA -0.177 4.011 4.170 0.030 0.000 0.251 249 I C 2.660 178.750 176.117 -0.045 0.000 1.124 249 I CA 0.503 61.821 61.300 0.031 0.000 1.444 249 I CB -0.099 37.904 38.000 0.006 0.000 1.098 249 I HN 0.126 nan 8.210 nan 0.000 0.428 250 R N 1.072 121.542 120.500 -0.051 0.000 2.115 250 R HA -0.194 4.164 4.340 0.030 0.000 0.230 250 R C 2.145 178.383 176.300 -0.102 0.000 1.111 250 R CA 1.384 57.357 56.100 -0.212 0.000 0.976 250 R CB -0.681 29.382 30.300 -0.396 0.000 0.870 250 R HN 0.263 nan 8.270 nan 0.000 0.445 251 F N 2.425 122.300 119.950 -0.126 0.000 2.046 251 F HA -0.040 4.506 4.527 0.030 0.000 0.297 251 F C -1.024 174.718 175.800 -0.095 0.000 1.123 251 F CA 1.048 58.989 58.000 -0.098 0.000 1.199 251 F CB -1.127 37.843 39.000 -0.050 0.000 0.972 251 F HN 0.071 nan 8.300 nan 0.000 0.474 252 P HA -0.193 nan 4.420 nan 0.000 0.220 252 P C 1.900 179.048 177.300 -0.255 0.000 1.148 252 P CA 1.942 64.821 63.100 -0.368 0.000 0.803 252 P CB -0.423 31.161 31.700 -0.193 0.000 0.782 253 M N -0.684 118.791 119.600 -0.209 0.000 2.213 253 M HA -0.146 4.352 4.480 0.030 0.000 0.263 253 M C 2.258 178.443 176.300 -0.192 0.000 1.062 253 M CA 1.732 56.911 55.300 -0.202 0.000 1.105 253 M CB -0.772 31.667 32.600 -0.269 0.000 1.385 253 M HN -0.025 nan 8.290 nan 0.000 0.417 254 Q N -0.107 119.570 119.800 -0.204 0.000 2.435 254 Q HA -0.021 4.337 4.340 0.030 0.000 0.207 254 Q C 1.235 177.138 176.000 -0.161 0.000 0.956 254 Q CA 0.589 56.292 55.803 -0.167 0.000 0.917 254 Q CB 0.122 28.777 28.738 -0.139 0.000 0.997 254 Q HN 0.532 nan 8.270 nan 0.000 0.497 255 R N 0.719 121.089 120.500 -0.216 0.000 2.356 255 R HA 0.110 4.469 4.340 0.030 0.000 0.234 255 R C -0.089 176.120 176.300 -0.151 0.000 0.929 255 R CA -0.097 55.882 56.100 -0.202 0.000 1.084 255 R CB 0.160 30.276 30.300 -0.306 0.000 1.105 255 R HN 0.162 nan 8.270 nan 0.000 0.515 256 N N 0.836 119.458 118.700 -0.131 0.000 2.776 256 N HA -0.159 4.599 4.740 0.030 0.000 0.249 256 N C -0.796 174.656 175.510 -0.097 0.000 1.111 256 N CA 0.882 53.871 53.050 -0.100 0.000 0.711 256 N CB -1.126 37.313 38.487 -0.080 0.000 1.065 256 N HN 0.261 nan 8.380 nan 0.000 0.556 257 L N -0.143 121.011 121.223 -0.116 0.000 2.334 257 L HA 0.613 4.971 4.340 0.030 0.000 0.270 257 L C 0.897 177.727 176.870 -0.067 0.000 1.018 257 L CA -1.072 53.712 54.840 -0.093 0.000 0.811 257 L CB 1.465 43.453 42.059 -0.118 0.000 1.271 257 L HN -0.275 nan 8.230 nan 0.000 0.443 258 V N 1.646 121.544 119.914 -0.028 0.000 2.686 258 V HA 0.438 4.576 4.120 0.030 0.000 0.295 258 V C -0.098 176.024 176.094 0.045 0.000 1.057 258 V CA -0.455 61.859 62.300 0.024 0.000 1.012 258 V CB 2.048 33.909 31.823 0.063 0.000 1.006 258 V HN 0.470 nan 8.190 nan 0.000 0.477 259 V N 6.101 126.050 119.914 0.059 0.000 2.841 259 V HA 0.617 4.755 4.120 0.030 0.000 0.310 259 V C -0.628 175.512 176.094 0.076 0.000 1.090 259 V CA -0.563 61.775 62.300 0.062 0.000 0.930 259 V CB 2.083 33.917 31.823 0.018 0.000 1.014 259 V HN 0.801 nan 8.190 nan 0.000 0.425 260 I N 4.305 124.939 120.570 0.107 0.000 2.925 260 I HA 0.541 4.729 4.170 0.030 0.000 0.296 260 I C -2.587 173.613 176.117 0.139 0.000 1.413 260 I CA -1.806 59.548 61.300 0.090 0.000 0.932 260 I CB 1.274 39.321 38.000 0.079 0.000 1.873 260 I HN 0.363 nan 8.210 nan 0.000 0.619 261 P HA 0.014 nan 4.420 nan 0.000 0.268 261 P C -0.613 176.761 177.300 0.125 0.000 1.204 261 P CA 0.088 63.276 63.100 0.147 0.000 0.768 261 P CB 1.184 32.974 31.700 0.150 0.000 0.842 262 K N 2.112 122.569 120.400 0.095 0.000 2.156 262 K HA 0.468 4.806 4.320 0.030 0.000 0.271 262 K C -0.819 175.790 176.600 0.016 0.000 0.995 262 K CA -0.348 55.965 56.287 0.043 0.000 0.890 262 K CB 0.953 33.468 32.500 0.025 0.000 1.073 262 K HN 0.491 nan 8.250 nan 0.000 0.454 263 S N 2.029 117.721 115.700 -0.013 0.000 2.550 263 S HA 0.378 4.866 4.470 0.030 0.000 0.270 263 S C -0.305 174.266 174.600 -0.049 0.000 1.145 263 S CA -0.511 57.675 58.200 -0.024 0.000 0.852 263 S CB 1.228 64.432 63.200 0.005 0.000 1.119 263 S HN 0.416 nan 8.310 nan 0.000 0.465 264 V N 0.466 120.351 119.914 -0.048 0.000 3.380 264 V HA 0.456 4.595 4.120 0.030 0.000 0.307 264 V C 0.235 176.307 176.094 -0.037 0.000 1.434 264 V CA -0.068 62.202 62.300 -0.050 0.000 1.075 264 V CB 0.056 31.848 31.823 -0.051 0.000 0.954 264 V HN 0.690 nan 8.190 nan 0.000 0.444 265 T N 3.700 118.238 114.554 -0.027 0.000 2.727 265 T HA 0.357 4.725 4.350 0.030 0.000 0.298 265 T C -1.657 173.041 174.700 -0.004 0.000 0.942 265 T CA -0.661 61.431 62.100 -0.014 0.000 0.997 265 T CB 1.570 70.434 68.868 -0.007 0.000 0.917 265 T HN 0.206 nan 8.240 nan 0.000 0.487 266 P HA -0.206 nan 4.420 nan 0.000 0.216 266 P C 1.528 178.843 177.300 0.026 0.000 1.154 266 P CA 1.036 64.139 63.100 0.005 0.000 0.865 266 P CB 0.258 31.959 31.700 0.002 0.000 0.789 267 E N 0.000 120.216 120.200 0.026 0.000 2.106 267 E HA -0.181 4.187 4.350 0.030 0.000 0.192 267 E C 1.999 178.634 176.600 0.058 0.000 0.984 267 E CA 1.265 57.688 56.400 0.039 0.000 0.806 267 E CB -0.691 29.026 29.700 0.028 0.000 0.750 267 E HN 0.090 nan 8.360 nan 0.000 0.458 268 R N 0.210 120.741 120.500 0.051 0.000 2.090 268 R HA 0.071 4.429 4.340 0.030 0.000 0.228 268 R C 2.504 178.873 176.300 0.115 0.000 1.110 268 R CA 1.483 57.624 56.100 0.068 0.000 0.973 268 R CB -0.419 29.907 30.300 0.045 0.000 0.869 268 R HN 0.265 nan 8.270 nan 0.000 0.440 269 I N 0.694 121.321 120.570 0.096 0.000 2.118 269 I HA -0.337 3.851 4.170 0.030 0.000 0.241 269 I C 2.585 178.879 176.117 0.294 0.000 1.070 269 I CA 1.613 62.998 61.300 0.142 0.000 1.327 269 I CB -0.425 37.577 38.000 0.003 0.000 1.034 269 I HN 0.221 nan 8.210 nan 0.000 0.405 270 A N 0.150 123.091 122.820 0.201 0.000 1.898 270 A HA -0.259 4.079 4.320 0.030 0.000 0.216 270 A C 2.326 180.048 177.584 0.230 0.000 1.181 270 A CA 1.870 54.038 52.037 0.220 0.000 0.620 270 A CB -0.685 18.395 19.000 0.134 0.000 0.819 270 A HN 0.559 nan 8.150 nan 0.000 0.442 271 E N 0.118 120.419 120.200 0.168 0.000 2.051 271 E HA -0.260 4.108 4.350 0.030 0.000 0.192 271 E C 1.472 178.167 176.600 0.158 0.000 0.991 271 E CA 1.516 57.998 56.400 0.137 0.000 0.799 271 E CB -0.266 29.489 29.700 0.091 0.000 0.748 271 E HN 0.501 nan 8.360 nan 0.000 0.449 272 N N -0.269 118.548 118.700 0.194 0.000 2.430 272 N HA -0.146 4.613 4.740 0.030 0.000 0.186 272 N C 1.158 176.773 175.510 0.176 0.000 1.032 272 N CA 0.755 53.921 53.050 0.193 0.000 0.893 272 N CB -0.305 38.336 38.487 0.258 0.000 0.957 272 N HN 0.248 nan 8.380 nan 0.000 0.442 273 F N 1.034 121.018 119.950 0.057 0.000 2.664 273 F HA 0.172 4.717 4.527 0.030 0.000 0.296 273 F C 0.522 176.372 175.800 0.084 0.000 1.125 273 F CA 0.251 58.223 58.000 -0.047 0.000 1.444 273 F CB 0.321 39.234 39.000 -0.144 0.000 1.114 273 F HN -0.208 nan 8.300 nan 0.000 0.576 274 K N 1.230 121.717 120.400 0.147 0.000 2.502 274 K HA 0.188 4.526 4.320 0.030 0.000 0.244 274 K C 0.269 176.924 176.600 0.092 0.000 1.249 274 K CA 0.067 56.435 56.287 0.136 0.000 1.193 274 K CB 0.142 32.730 32.500 0.147 0.000 1.674 274 K HN 0.162 nan 8.250 nan 0.000 0.302 275 V N -2.562 117.310 119.914 -0.070 0.000 3.199 275 V HA 0.243 4.382 4.120 0.030 0.000 0.331 275 V C 0.229 176.032 176.094 -0.486 0.000 1.446 275 V CA -0.281 61.915 62.300 -0.173 0.000 1.120 275 V CB -0.611 31.011 31.823 -0.336 0.000 1.051 275 V HN 0.311 nan 8.190 nan 0.000 0.495 276 F N 2.117 121.982 119.950 -0.141 0.000 2.654 276 F HA 0.390 4.935 4.527 0.030 0.000 0.303 276 F C 1.313 177.068 175.800 -0.074 0.000 1.099 276 F CA -0.045 57.854 58.000 -0.168 0.000 1.270 276 F CB 0.697 39.581 39.000 -0.193 0.000 1.024 276 F HN 0.362 nan 8.300 nan 0.000 0.548 277 D N -0.082 120.412 120.400 0.157 0.000 2.501 277 D HA 0.107 4.765 4.640 0.030 0.000 0.224 277 D C -0.073 176.365 176.300 0.229 0.000 1.202 277 D CA -0.056 54.044 54.000 0.168 0.000 0.829 277 D CB -0.480 40.420 40.800 0.167 0.000 1.023 277 D HN 0.199 nan 8.370 nan 0.000 0.499 278 F N -0.221 119.714 119.950 -0.025 0.000 2.668 278 F HA 0.679 5.224 4.527 0.030 0.000 0.309 278 F C -1.717 174.033 175.800 -0.084 0.000 1.117 278 F CA -1.251 56.727 58.000 -0.037 0.000 0.951 278 F CB 1.318 40.290 39.000 -0.047 0.000 1.323 278 F HN -0.119 nan 8.300 nan 0.000 0.451 279 E N 3.157 123.312 120.200 -0.075 0.000 2.256 279 E HA 0.581 4.949 4.350 0.030 0.000 0.268 279 E C -1.826 174.685 176.600 -0.149 0.000 0.877 279 E CA -0.953 55.309 56.400 -0.230 0.000 0.757 279 E CB 2.305 31.944 29.700 -0.101 0.000 1.183 279 E HN 0.842 nan 8.360 nan 0.000 0.418 280 L N 2.885 123.964 121.223 -0.240 0.000 2.426 280 L HA 0.194 4.552 4.340 0.030 0.000 0.271 280 L C 0.775 177.661 176.870 0.026 0.000 1.169 280 L CA -0.364 54.409 54.840 -0.111 0.000 0.836 280 L CB 0.868 42.886 42.059 -0.068 0.000 1.112 280 L HN 0.757 nan 8.230 nan 0.000 0.465 281 S N 0.726 116.502 115.700 0.126 0.000 2.608 281 S HA 0.010 4.498 4.470 0.030 0.000 0.261 281 S C 1.255 175.887 174.600 0.052 0.000 1.314 281 S CA -0.079 58.175 58.200 0.090 0.000 0.992 281 S CB 1.401 64.663 63.200 0.103 0.000 0.935 281 S HN 0.685 nan 8.310 nan 0.000 0.564 282 S N 0.011 115.731 115.700 0.033 0.000 2.400 282 S HA -0.241 4.248 4.470 0.030 0.000 0.232 282 S C 1.917 176.531 174.600 0.022 0.000 1.025 282 S CA 1.839 60.051 58.200 0.021 0.000 0.993 282 S CB -0.731 62.476 63.200 0.013 0.000 0.808 282 S HN 0.826 nan 8.310 nan 0.000 0.478 283 Q N 0.056 119.872 119.800 0.026 0.000 2.049 283 Q HA -0.129 4.229 4.340 0.030 0.000 0.198 283 Q C 1.512 177.519 176.000 0.011 0.000 0.971 283 Q CA 1.713 57.526 55.803 0.017 0.000 0.833 283 Q CB -0.251 28.499 28.738 0.020 0.000 0.896 283 Q HN 0.496 nan 8.270 nan 0.000 0.434 284 D N 0.156 120.579 120.400 0.038 0.000 2.116 284 D HA -0.201 4.457 4.640 0.030 0.000 0.193 284 D C 1.906 178.195 176.300 -0.017 0.000 0.998 284 D CA 1.264 55.283 54.000 0.031 0.000 0.836 284 D CB -0.090 40.772 40.800 0.103 0.000 0.951 284 D HN 0.316 nan 8.370 nan 0.000 0.449 285 M N 0.326 119.946 119.600 0.034 0.000 2.086 285 M HA -0.092 4.406 4.480 0.030 0.000 0.261 285 M C 2.274 178.605 176.300 0.051 0.000 1.067 285 M CA 1.196 56.554 55.300 0.098 0.000 1.116 285 M CB -1.353 31.306 32.600 0.098 0.000 1.348 285 M HN -0.043 nan 8.290 nan 0.000 0.407 286 T N 0.460 115.017 114.554 0.005 0.000 2.788 286 T HA -0.108 4.260 4.350 0.030 0.000 0.268 286 T C 1.829 176.470 174.700 -0.098 0.000 1.044 286 T CA 1.878 63.965 62.100 -0.021 0.000 1.139 286 T CB -0.283 68.577 68.868 -0.013 0.000 0.867 286 T HN 0.408 nan 8.240 nan 0.000 0.454 287 T N 2.318 116.787 114.554 -0.143 0.000 2.708 287 T HA 0.058 4.426 4.350 0.030 0.000 0.266 287 T C 1.973 176.273 174.700 -0.668 0.000 1.037 287 T CA 0.853 62.787 62.100 -0.278 0.000 1.146 287 T CB -0.425 68.343 68.868 -0.168 0.000 0.865 287 T HN 0.245 nan 8.240 nan 0.000 0.435 288 L N 0.420 121.287 121.223 -0.594 0.000 2.083 288 L HA -0.019 4.340 4.340 0.030 0.000 0.209 288 L C 2.388 178.902 176.870 -0.594 0.000 1.083 288 L CA 0.958 55.277 54.840 -0.868 0.000 0.752 288 L CB -0.528 40.936 42.059 -0.992 0.000 0.899 288 L HN 0.255 nan 8.230 nan 0.000 0.433 289 L N -0.533 120.563 121.223 -0.211 0.000 2.201 289 L HA -0.170 4.188 4.340 0.030 0.000 0.212 289 L C 2.742 179.587 176.870 -0.041 0.000 1.105 289 L CA 1.296 56.148 54.840 0.021 0.000 0.775 289 L CB -0.516 41.596 42.059 0.087 0.000 0.913 289 L HN 0.384 nan 8.230 nan 0.000 0.440 290 S N -1.192 114.411 115.700 -0.163 0.000 2.507 290 S HA -0.157 4.331 4.470 0.030 0.000 0.235 290 S C 1.620 176.319 174.600 0.164 0.000 0.988 290 S CA 0.499 58.684 58.200 -0.024 0.000 0.944 290 S CB -0.451 62.734 63.200 -0.024 0.000 0.762 290 S HN 0.383 nan 8.310 nan 0.000 0.526 291 Y N 1.990 122.340 120.300 0.083 0.000 2.529 291 Y HA 0.363 4.931 4.550 0.030 0.000 0.290 291 Y C 1.022 177.053 175.900 0.219 0.000 1.177 291 Y CA -1.533 56.656 58.100 0.149 0.000 1.305 291 Y CB -1.684 36.880 38.460 0.173 0.000 1.047 291 Y HN 0.333 nan 8.280 nan 0.000 0.522 292 N N 2.251 121.132 118.700 0.301 0.000 2.353 292 N HA -0.063 4.695 4.740 0.030 0.000 0.248 292 N C 0.858 176.499 175.510 0.219 0.000 1.240 292 N CA 0.376 53.586 53.050 0.267 0.000 0.862 292 N CB 0.383 38.972 38.487 0.170 0.000 1.086 292 N HN 0.427 nan 8.380 nan 0.000 0.453 293 R N 1.036 121.676 120.500 0.234 0.000 2.518 293 R HA 0.243 4.601 4.340 0.030 0.000 0.419 293 R C -0.453 175.966 176.300 0.198 0.000 0.902 293 R CA -0.541 55.658 56.100 0.166 0.000 1.146 293 R CB -0.522 29.828 30.300 0.082 0.000 1.652 293 R HN 0.424 nan 8.270 nan 0.000 0.555 294 N N 0.512 119.335 118.700 0.205 0.000 2.725 294 N HA -0.212 4.546 4.740 0.030 0.000 0.249 294 N C -1.283 174.362 175.510 0.226 0.000 1.103 294 N CA 1.423 54.572 53.050 0.165 0.000 0.707 294 N CB -1.314 37.245 38.487 0.120 0.000 1.043 294 N HN 0.547 nan 8.380 nan 0.000 0.553 295 W N 1.719 123.108 121.300 0.147 0.000 2.331 295 W HA 0.362 5.042 4.660 0.033 0.000 0.306 295 W C 0.164 176.835 176.519 0.254 0.000 1.162 295 W CA -0.515 56.941 57.345 0.185 0.000 1.232 295 W CB 0.627 30.203 29.460 0.193 0.000 1.235 295 W HN -0.049 nan 8.180 nan 0.000 0.479 296 R N 5.182 125.335 120.500 -0.577 0.000 2.387 296 R HA 0.297 4.655 4.340 0.030 0.000 0.314 296 R C 0.624 176.397 176.300 -0.878 0.000 0.958 296 R CA -0.765 55.008 56.100 -0.544 0.000 0.846 296 R CB 1.898 31.995 30.300 -0.338 0.000 1.147 296 R HN 0.455 nan 8.270 nan 0.000 0.447 297 V N 1.035 120.606 119.914 -0.570 0.000 2.287 297 V HA -0.228 3.910 4.120 0.030 0.000 0.248 297 V C 0.821 177.145 176.094 0.384 0.000 1.053 297 V CA 1.469 63.744 62.300 -0.041 0.000 1.027 297 V CB -0.001 31.992 31.823 0.284 0.000 0.646 297 V HN 0.801 nan 8.190 nan 0.000 0.447 298 C N 0.804 120.308 119.300 0.341 0.000 2.185 298 C HA 0.695 5.173 4.460 0.030 0.000 0.357 298 C C 1.550 176.715 174.990 0.292 0.000 1.053 298 C CA -0.375 58.912 59.018 0.447 0.000 1.552 298 C CB -0.636 27.540 27.740 0.726 0.000 1.679 298 C HN 0.538 nan 8.230 nan 0.000 0.453 299 A N 2.112 125.004 122.820 0.120 0.000 1.956 299 A HA 0.315 4.653 4.320 0.030 0.000 0.212 299 A C 0.981 178.714 177.584 0.248 0.000 1.188 299 A CA 0.450 52.581 52.037 0.158 0.000 0.675 299 A CB -0.170 18.844 19.000 0.022 0.000 0.845 299 A HN 0.629 nan 8.150 nan 0.000 0.455 300 L N -0.222 120.999 121.223 -0.004 0.000 3.746 300 L HA -0.196 4.162 4.340 0.030 0.000 0.542 300 L C 1.160 178.040 176.870 0.016 0.000 1.268 300 L CA 0.464 55.266 54.840 -0.064 0.000 0.818 300 L CB -2.363 39.667 42.059 -0.050 0.000 1.472 300 L HN 0.481 nan 8.230 nan 0.000 0.843 301 M N -0.744 118.817 119.600 -0.066 0.000 2.346 301 M HA -0.137 4.361 4.480 0.030 0.000 0.263 301 M C 2.048 178.280 176.300 -0.113 0.000 1.064 301 M CA 1.919 57.170 55.300 -0.081 0.000 1.083 301 M CB -0.764 31.792 32.600 -0.074 0.000 1.399 301 M HN 0.775 nan 8.290 nan 0.000 0.435 302 S N -1.830 113.805 115.700 -0.109 0.000 2.607 302 S HA -0.048 4.440 4.470 0.030 0.000 0.224 302 S C 1.742 176.285 174.600 -0.095 0.000 0.969 302 S CA 0.316 58.455 58.200 -0.102 0.000 0.927 302 S CB -0.635 62.504 63.200 -0.102 0.000 0.772 302 S HN 0.572 nan 8.310 nan 0.000 0.533 303 C N 2.430 121.680 119.300 -0.083 0.000 3.183 303 C HA 0.278 4.757 4.460 0.030 0.000 0.285 303 C C 2.615 177.531 174.990 -0.122 0.000 1.313 303 C CA 0.490 59.500 59.018 -0.012 0.000 1.711 303 C CB -1.281 26.509 27.740 0.084 0.000 2.135 303 C HN 0.802 nan 8.230 nan 0.000 0.651 304 T N -0.187 114.094 114.554 -0.456 0.000 2.881 304 T HA -0.161 4.208 4.350 0.030 0.000 0.270 304 T C 1.894 176.459 174.700 -0.225 0.000 1.068 304 T CA 1.888 63.500 62.100 -0.814 0.000 1.131 304 T CB -0.657 67.924 68.868 -0.478 0.000 0.871 304 T HN 0.661 nan 8.240 nan 0.000 0.479 305 S N 1.264 116.898 115.700 -0.111 0.000 2.368 305 S HA -0.248 4.240 4.470 0.030 0.000 0.226 305 S C 1.199 175.822 174.600 0.038 0.000 1.044 305 S CA 0.789 58.970 58.200 -0.032 0.000 1.062 305 S CB -1.308 61.861 63.200 -0.052 0.000 0.931 305 S HN 0.702 nan 8.310 nan 0.000 0.440 306 H N 3.549 122.614 119.070 -0.009 0.000 2.897 306 H HA 0.118 4.690 4.556 0.026 0.000 0.347 306 H C 1.391 176.760 175.328 0.068 0.000 1.068 306 H CA 0.908 56.974 56.048 0.032 0.000 1.426 306 H CB 0.806 30.605 29.762 0.062 0.000 1.410 306 H HN 0.491 nan 8.280 nan 0.000 0.597 307 K N 2.952 123.434 120.400 0.137 0.000 2.044 307 K HA -0.156 4.182 4.320 0.030 0.000 0.210 307 K C 0.658 177.355 176.600 0.162 0.000 1.049 307 K CA 1.841 58.195 56.287 0.111 0.000 0.927 307 K CB 0.177 32.681 32.500 0.007 0.000 0.713 307 K HN 0.525 nan 8.250 nan 0.000 0.443 308 D N 0.028 120.556 120.400 0.214 0.000 2.328 308 D HA -0.050 4.608 4.640 0.030 0.000 0.226 308 D C -0.101 176.152 176.300 -0.078 0.000 1.066 308 D CA -0.099 53.921 54.000 0.033 0.000 0.861 308 D CB -0.395 40.393 40.800 -0.020 0.000 0.912 308 D HN 0.168 nan 8.370 nan 0.000 0.521 309 Y N 3.778 124.007 120.300 -0.119 0.000 2.865 309 Y HA -0.036 4.531 4.550 0.027 0.000 0.338 309 Y C -1.298 174.336 175.900 -0.443 0.000 1.269 309 Y CA -1.079 56.831 58.100 -0.317 0.000 1.585 309 Y CB 0.912 39.162 38.460 -0.349 0.000 1.224 309 Y HN -0.075 nan 8.280 nan 0.000 0.554 310 P HA -0.022 nan 4.420 nan 0.000 0.251 310 P C -0.145 176.759 177.300 -0.661 0.000 1.223 310 P CA 0.789 63.386 63.100 -0.838 0.000 0.796 310 P CB 0.189 31.364 31.700 -0.875 0.000 1.068 311 F N -1.115 118.360 119.950 -0.793 0.000 2.750 311 F HA 0.272 4.821 4.527 0.036 0.000 0.297 311 F C 1.898 177.774 175.800 0.127 0.000 1.138 311 F CA -0.795 57.055 58.000 -0.250 0.000 1.346 311 F CB -0.980 37.907 39.000 -0.188 0.000 0.965 311 F HN -0.064 nan 8.300 nan 0.000 0.514 312 H N 0.603 119.890 119.070 0.362 0.000 2.395 312 H HA -0.019 4.555 4.556 0.029 0.000 0.299 312 H C 0.793 176.237 175.328 0.192 0.000 1.070 312 H CA 0.859 57.079 56.048 0.288 0.000 1.356 312 H CB -0.019 29.873 29.762 0.216 0.000 1.401 312 H HN 0.378 nan 8.280 nan 0.000 0.524 313 E N 1.722 122.081 120.200 0.265 0.000 2.301 313 E HA 0.033 4.401 4.350 0.030 0.000 0.275 313 E C 0.816 177.551 176.600 0.225 0.000 1.030 313 E CA -0.409 56.104 56.400 0.188 0.000 0.852 313 E CB 1.644 31.380 29.700 0.061 0.000 1.060 313 E HN 0.233 nan 8.360 nan 0.000 0.401 314 E N 2.733 123.095 120.200 0.269 0.000 2.160 314 E HA -0.169 4.199 4.350 0.030 0.000 0.195 314 E C -0.018 176.781 176.600 0.333 0.000 0.991 314 E CA 1.068 57.626 56.400 0.264 0.000 0.810 314 E CB -0.065 29.770 29.700 0.225 0.000 0.742 314 E HN 0.536 nan 8.360 nan 0.000 0.466 315 F N 0.000 119.988 119.950 0.063 0.000 2.286 315 F HA 0.000 4.547 4.527 0.034 0.000 0.279 315 F CA 0.000 58.036 58.000 0.061 0.000 1.383 315 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574