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 2fz8_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 LSCTSHKDYP 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 0.000 177.608 177.584 0.040 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 2 S N 0.974 116.654 115.700 -0.032 0.000 2.503 2 S HA 0.277 4.764 4.470 0.029 0.000 0.217 2 S C 0.718 175.322 174.600 0.006 0.000 0.999 2 S CA 0.283 58.451 58.200 -0.053 0.000 0.914 2 S CB 0.029 63.083 63.200 -0.244 0.000 0.782 2 S HN 0.738 nan 8.310 nan 0.000 0.520 3 R N -0.146 120.344 120.500 -0.016 0.000 2.837 3 R HA 0.652 5.009 4.340 0.029 0.000 0.271 3 R C -1.541 174.731 176.300 -0.046 0.000 0.993 3 R CA -0.748 55.329 56.100 -0.039 0.000 0.931 3 R CB 1.885 32.157 30.300 -0.046 0.000 1.206 3 R HN 0.290 nan 8.270 nan 0.000 0.474 4 I N 1.843 122.368 120.570 -0.076 0.000 2.530 4 I HA 0.282 4.470 4.170 0.029 0.000 0.297 4 I C -1.061 175.012 176.117 -0.073 0.000 1.011 4 I CA -1.285 59.974 61.300 -0.069 0.000 1.107 4 I CB 1.671 39.626 38.000 -0.074 0.000 1.285 4 I HN 0.422 nan 8.210 nan 0.000 0.436 5 L N 8.003 129.198 121.223 -0.047 0.000 2.319 5 L HA 0.416 4.773 4.340 0.029 0.000 0.280 5 L C -0.918 175.934 176.870 -0.029 0.000 1.099 5 L CA 0.261 55.082 54.840 -0.032 0.000 0.828 5 L CB 0.574 42.620 42.059 -0.021 0.000 1.150 5 L HN 0.489 nan 8.230 nan 0.000 0.442 6 L N 4.431 125.645 121.223 -0.015 0.000 2.416 6 L HA 0.367 4.724 4.340 0.029 0.000 0.262 6 L C 1.379 178.255 176.870 0.009 0.000 1.093 6 L CA -0.365 54.474 54.840 -0.001 0.000 0.801 6 L CB 0.848 42.924 42.059 0.030 0.000 1.191 6 L HN 0.769 nan 8.230 nan 0.000 0.459 7 N N 0.110 118.818 118.700 0.013 0.000 2.571 7 N HA -0.140 4.618 4.740 0.029 0.000 0.189 7 N C 0.543 176.072 175.510 0.031 0.000 1.154 7 N CA 0.311 53.373 53.050 0.019 0.000 0.907 7 N CB -0.163 38.335 38.487 0.019 0.000 0.977 7 N HN 0.686 nan 8.380 nan 0.000 0.449 8 N N 0.061 118.776 118.700 0.026 0.000 2.280 8 N HA 0.083 4.840 4.740 0.029 0.000 0.192 8 N C 1.146 176.657 175.510 0.002 0.000 1.109 8 N CA 0.630 53.684 53.050 0.007 0.000 0.855 8 N CB 0.181 38.654 38.487 -0.024 0.000 0.974 8 N HN 0.351 nan 8.380 nan 0.000 0.482 9 G N -1.039 107.767 108.800 0.011 0.000 2.176 9 G HA2 -0.168 3.810 3.960 0.029 0.000 0.253 9 G HA3 -0.168 3.810 3.960 0.029 0.000 0.253 9 G C 0.165 175.074 174.900 0.015 0.000 0.979 9 G CA 0.231 45.335 45.100 0.007 0.000 0.641 9 G HN 0.833 nan 8.290 nan 0.000 0.530 10 A N -0.334 122.508 122.820 0.036 0.000 2.294 10 A HA 0.827 5.164 4.320 0.029 0.000 0.330 10 A C 0.159 177.786 177.584 0.071 0.000 1.133 10 A CA -0.283 51.797 52.037 0.072 0.000 0.836 10 A CB 0.884 19.959 19.000 0.125 0.000 1.190 10 A HN 0.335 nan 8.150 nan 0.000 0.492 11 K N 0.545 120.990 120.400 0.075 0.000 2.182 11 K HA 0.533 4.870 4.320 0.029 0.000 0.262 11 K C -0.795 175.750 176.600 -0.092 0.000 0.957 11 K CA -0.053 56.234 56.287 -0.000 0.000 0.842 11 K CB 1.907 34.407 32.500 -0.000 0.000 1.099 11 K HN 0.736 nan 8.250 nan 0.000 0.438 12 M N 4.249 123.660 119.600 -0.316 0.000 2.181 12 M HA 0.370 4.868 4.480 0.029 0.000 0.323 12 M C -2.569 173.459 176.300 -0.452 0.000 1.004 12 M CA -2.141 52.657 55.300 -0.837 0.000 0.941 12 M CB 1.684 33.692 32.600 -0.986 0.000 1.579 12 M HN 0.227 nan 8.290 nan 0.000 0.427 13 P HA 0.045 nan 4.420 nan 0.000 0.267 13 P C 0.560 177.903 177.300 0.072 0.000 1.205 13 P CA 0.040 63.129 63.100 -0.018 0.000 0.765 13 P CB 0.179 31.964 31.700 0.141 0.000 0.828 14 I N 0.840 121.461 120.570 0.084 0.000 3.001 14 I HA 0.035 4.223 4.170 0.029 0.000 0.268 14 I C 0.244 176.431 176.117 0.116 0.000 1.267 14 I CA 1.008 62.357 61.300 0.081 0.000 1.472 14 I CB -0.131 37.892 38.000 0.038 0.000 1.089 14 I HN 0.102 nan 8.210 nan 0.000 0.468 15 L N 2.086 123.416 121.223 0.179 0.000 2.333 15 L HA 0.850 5.207 4.340 0.029 0.000 0.280 15 L C -0.034 176.940 176.870 0.173 0.000 1.004 15 L CA -0.330 54.587 54.840 0.127 0.000 0.820 15 L CB 1.306 43.398 42.059 0.054 0.000 1.247 15 L HN 0.134 nan 8.230 nan 0.000 0.416 16 G N 3.679 112.473 108.800 -0.010 0.000 2.569 16 G HA2 0.538 4.515 3.960 0.029 0.000 0.300 16 G HA3 0.538 4.515 3.960 0.029 0.000 0.300 16 G C -1.915 173.063 174.900 0.130 0.000 1.269 16 G CA -0.739 44.210 45.100 -0.252 0.000 0.959 16 G HN 0.582 nan 8.290 nan 0.000 0.478 17 L N 1.743 123.043 121.223 0.129 0.000 2.260 17 L HA 0.659 5.016 4.340 0.029 0.000 0.289 17 L C 0.891 177.770 176.870 0.015 0.000 1.057 17 L CA -0.263 54.582 54.840 0.007 0.000 0.811 17 L CB 0.634 42.547 42.059 -0.242 0.000 1.184 17 L HN 0.611 nan 8.230 nan 0.000 0.429 18 G N 2.196 111.026 108.800 0.049 0.000 2.527 18 G HA2 0.402 4.379 3.960 0.029 0.000 0.248 18 G HA3 0.402 4.379 3.960 0.029 0.000 0.248 18 G C 0.458 175.393 174.900 0.058 0.000 1.231 18 G CA 0.314 45.466 45.100 0.086 0.000 0.838 18 G HN 0.805 nan 8.290 nan 0.000 0.570 19 T N -2.735 111.878 114.554 0.098 0.000 3.087 19 T HA 0.053 4.420 4.350 0.029 0.000 0.283 19 T C 0.107 174.792 174.700 -0.025 0.000 0.956 19 T CA -0.530 61.613 62.100 0.071 0.000 0.894 19 T CB -0.121 68.844 68.868 0.161 0.000 1.160 19 T HN 0.461 nan 8.240 nan 0.000 0.532 20 W N 4.066 125.048 121.300 -0.529 0.000 2.308 20 W HA 0.422 5.102 4.660 0.033 0.000 0.324 20 W C 0.513 176.809 176.519 -0.372 0.000 1.387 20 W CA -0.335 56.469 57.345 -0.902 0.000 1.250 20 W CB -0.031 28.733 29.460 -1.160 0.000 1.257 20 W HN 0.449 nan 8.180 nan 0.000 0.554 21 K N 2.185 122.317 120.400 -0.445 0.000 3.553 21 K HA -0.185 4.152 4.320 0.029 0.000 0.303 21 K C 0.251 176.716 176.600 -0.225 0.000 1.327 21 K CA 0.997 57.020 56.287 -0.441 0.000 0.983 21 K CB -1.926 30.126 32.500 -0.747 0.000 1.275 21 K HN 0.367 nan 8.250 nan 0.000 0.453 22 S N 2.513 118.133 115.700 -0.134 0.000 2.465 22 S HA 0.199 4.686 4.470 0.029 0.000 0.280 22 S C -2.143 172.434 174.600 -0.038 0.000 1.232 22 S CA -0.794 57.360 58.200 -0.077 0.000 1.066 22 S CB 0.540 63.714 63.200 -0.042 0.000 0.929 22 S HN 0.002 nan 8.310 nan 0.000 0.494 23 P HA 0.083 nan 4.420 nan 0.000 0.269 23 P C -1.647 175.654 177.300 0.000 0.000 1.209 23 P CA -1.248 61.840 63.100 -0.020 0.000 0.776 23 P CB 0.171 31.854 31.700 -0.029 0.000 0.876 24 P HA -0.132 nan 4.420 nan 0.000 0.218 24 P C 1.282 178.590 177.300 0.013 0.000 1.149 24 P CA 1.642 64.757 63.100 0.024 0.000 0.817 24 P CB -0.328 31.392 31.700 0.034 0.000 0.785 25 G N -0.535 108.269 108.800 0.005 0.000 2.848 25 G HA2 -0.126 3.852 3.960 0.029 0.000 0.208 25 G HA3 -0.126 3.852 3.960 0.029 0.000 0.208 25 G C 1.360 176.257 174.900 -0.005 0.000 1.152 25 G CA 0.196 45.297 45.100 0.001 0.000 0.789 25 G HN 0.349 nan 8.290 nan 0.000 0.531 26 Q N -1.156 118.639 119.800 -0.010 0.000 2.245 26 Q HA 0.228 4.585 4.340 0.029 0.000 0.250 26 Q C 2.142 178.131 176.000 -0.019 0.000 0.830 26 Q CA -0.169 55.624 55.803 -0.017 0.000 0.950 26 Q CB 0.702 29.425 28.738 -0.025 0.000 1.124 26 Q HN 0.247 nan 8.270 nan 0.000 0.502 27 V N 0.674 120.581 119.914 -0.012 0.000 2.548 27 V HA -0.197 3.940 4.120 0.029 0.000 0.249 27 V C 1.818 177.905 176.094 -0.012 0.000 1.055 27 V CA 2.169 64.462 62.300 -0.012 0.000 1.065 27 V CB -0.114 31.714 31.823 0.008 0.000 0.681 27 V HN 0.393 nan 8.190 nan 0.000 0.462 28 T N 0.041 114.591 114.554 -0.006 0.000 2.674 28 T HA -0.219 4.148 4.350 0.029 0.000 0.265 28 T C 1.799 176.489 174.700 -0.018 0.000 1.039 28 T CA 1.985 64.081 62.100 -0.008 0.000 1.150 28 T CB -0.238 68.629 68.868 -0.002 0.000 0.864 28 T HN 0.569 nan 8.240 nan 0.000 0.427 29 E N 1.325 121.514 120.200 -0.019 0.000 2.153 29 E HA 0.001 4.369 4.350 0.029 0.000 0.194 29 E C 2.155 178.733 176.600 -0.037 0.000 0.988 29 E CA 1.196 57.582 56.400 -0.023 0.000 0.811 29 E CB -0.535 29.153 29.700 -0.019 0.000 0.746 29 E HN 0.434 nan 8.360 nan 0.000 0.466 30 A N -0.015 122.778 122.820 -0.045 0.000 1.877 30 A HA -0.148 4.189 4.320 0.029 0.000 0.216 30 A C 2.481 180.005 177.584 -0.100 0.000 1.186 30 A CA 1.726 53.720 52.037 -0.070 0.000 0.620 30 A CB -0.798 18.160 19.000 -0.071 0.000 0.822 30 A HN 0.201 nan 8.150 nan 0.000 0.443 31 V N 0.162 120.029 119.914 -0.079 0.000 2.427 31 V HA -0.257 3.881 4.120 0.029 0.000 0.248 31 V C 2.419 178.472 176.094 -0.068 0.000 1.051 31 V CA 2.271 64.521 62.300 -0.084 0.000 1.048 31 V CB -0.698 31.100 31.823 -0.041 0.000 0.666 31 V HN 0.547 nan 8.190 nan 0.000 0.456 32 K N -0.164 120.208 120.400 -0.046 0.000 2.032 32 K HA -0.153 4.184 4.320 0.029 0.000 0.209 32 K C 2.100 178.675 176.600 -0.041 0.000 1.048 32 K CA 1.536 57.802 56.287 -0.034 0.000 0.927 32 K CB -0.524 31.962 32.500 -0.024 0.000 0.712 32 K HN 0.315 nan 8.250 nan 0.000 0.441 33 V N 1.575 121.460 119.914 -0.049 0.000 2.287 33 V HA -0.304 3.833 4.120 0.029 0.000 0.248 33 V C 2.413 178.472 176.094 -0.059 0.000 1.053 33 V CA 2.113 64.387 62.300 -0.044 0.000 1.027 33 V CB -0.785 31.014 31.823 -0.041 0.000 0.646 33 V HN 0.403 nan 8.190 nan 0.000 0.447 34 A N -0.050 122.691 122.820 -0.133 0.000 1.865 34 A HA -0.220 4.117 4.320 0.029 0.000 0.217 34 A C 2.177 179.748 177.584 -0.021 0.000 1.191 34 A CA 2.227 54.138 52.037 -0.210 0.000 0.623 34 A CB -0.622 18.015 19.000 -0.605 0.000 0.826 34 A HN 0.511 nan 8.150 nan 0.000 0.444 35 I N -0.098 120.451 120.570 -0.036 0.000 2.226 35 I HA -0.251 3.936 4.170 0.029 0.000 0.245 35 I C 1.804 177.905 176.117 -0.028 0.000 1.100 35 I CA 1.491 62.788 61.300 -0.005 0.000 1.374 35 I CB -0.515 37.484 38.000 -0.002 0.000 1.057 35 I HN 0.261 nan 8.210 nan 0.000 0.413 36 D N 0.443 120.826 120.400 -0.028 0.000 2.149 36 D HA -0.137 4.521 4.640 0.029 0.000 0.198 36 D C 2.028 178.302 176.300 -0.044 0.000 0.990 36 D CA 1.605 55.589 54.000 -0.027 0.000 0.839 36 D CB -0.148 40.642 40.800 -0.017 0.000 0.948 36 D HN 0.385 nan 8.370 nan 0.000 0.460 37 V N -3.840 116.039 119.914 -0.059 0.000 3.596 37 V HA 0.587 4.724 4.120 0.029 0.000 0.289 37 V C 1.301 177.190 176.094 -0.341 0.000 1.336 37 V CA 0.799 63.041 62.300 -0.097 0.000 1.137 37 V CB 0.436 32.253 31.823 -0.011 0.000 0.966 37 V HN 0.226 nan 8.190 nan 0.000 0.428 38 G N -1.141 107.418 108.800 -0.403 0.000 2.551 38 G HA2 -0.167 3.810 3.960 0.029 0.000 0.186 38 G HA3 -0.167 3.810 3.960 0.029 0.000 0.186 38 G C -0.236 174.269 174.900 -0.658 0.000 1.002 38 G CA -0.155 44.549 45.100 -0.660 0.000 0.723 38 G HN 0.454 nan 8.290 nan 0.000 0.481 39 Y N 1.336 121.231 120.300 -0.675 0.000 2.497 39 Y HA 0.566 5.133 4.550 0.028 0.000 0.334 39 Y C 1.705 177.598 175.900 -0.012 0.000 1.199 39 Y CA 0.114 58.098 58.100 -0.194 0.000 1.425 39 Y CB 0.660 39.080 38.460 -0.067 0.000 1.291 39 Y HN -0.010 nan 8.280 nan 0.000 0.562 40 R N 1.124 121.793 120.500 0.282 0.000 2.549 40 R HA 0.078 4.435 4.340 0.029 0.000 0.344 40 R C -0.747 175.759 176.300 0.343 0.000 0.979 40 R CA -0.093 56.152 56.100 0.243 0.000 1.140 40 R CB 0.113 30.526 30.300 0.188 0.000 1.377 40 R HN 0.803 nan 8.270 nan 0.000 0.541 41 H N 0.423 119.657 119.070 0.273 0.000 2.689 41 H HA 0.418 4.991 4.556 0.028 0.000 0.346 41 H C -1.071 174.418 175.328 0.267 0.000 1.037 41 H CA -0.689 55.534 56.048 0.293 0.000 1.234 41 H CB 1.374 31.288 29.762 0.254 0.000 1.572 41 H HN -0.183 nan 8.280 nan 0.000 0.524 42 I N 4.303 125.133 120.570 0.434 0.000 2.436 42 I HA 0.116 4.303 4.170 0.029 0.000 0.289 42 I C -0.397 175.907 176.117 0.312 0.000 1.010 42 I CA -0.582 60.859 61.300 0.235 0.000 1.098 42 I CB 1.370 39.458 38.000 0.145 0.000 1.266 42 I HN 0.728 nan 8.210 nan 0.000 0.434 43 D N 5.181 125.712 120.400 0.218 0.000 2.274 43 D HA 0.518 5.175 4.640 0.029 0.000 0.239 43 D C -0.853 175.597 176.300 0.250 0.000 1.104 43 D CA 0.174 54.327 54.000 0.253 0.000 0.840 43 D CB 0.939 41.874 40.800 0.225 0.000 1.100 43 D HN 0.516 nan 8.370 nan 0.000 0.477 44 C N 2.813 122.235 119.300 0.204 0.000 2.913 44 C HA 1.035 5.513 4.460 0.029 0.000 0.322 44 C C -0.413 174.545 174.990 -0.053 0.000 1.292 44 C CA -0.588 58.535 59.018 0.175 0.000 1.649 44 C CB 1.019 28.830 27.740 0.117 0.000 2.139 44 C HN 0.793 nan 8.230 nan 0.000 0.475 45 A N -0.657 122.008 122.820 -0.259 0.000 2.594 45 A HA 0.585 4.923 4.320 0.029 0.000 0.296 45 A C -0.053 177.369 177.584 -0.270 0.000 1.061 45 A CA -0.261 51.484 52.037 -0.486 0.000 0.689 45 A CB 0.242 18.510 19.000 -1.220 0.000 1.280 45 A HN 1.068 nan 8.150 nan 0.000 0.406 46 H N 1.368 120.329 119.070 -0.181 0.000 2.387 46 H HA -0.115 4.458 4.556 0.029 0.000 0.299 46 H C 1.577 176.754 175.328 -0.252 0.000 1.099 46 H CA 3.060 59.031 56.048 -0.127 0.000 1.315 46 H CB 0.323 30.042 29.762 -0.072 0.000 1.380 46 H HN 0.448 nan 8.280 nan 0.000 0.513 47 V N 0.141 119.709 119.914 -0.576 0.000 2.913 47 V HA -0.188 3.949 4.120 0.029 0.000 0.260 47 V C 1.159 177.082 176.094 -0.284 0.000 1.098 47 V CA 1.208 62.916 62.300 -0.986 0.000 1.121 47 V CB -0.766 30.141 31.823 -1.527 0.000 0.714 47 V HN 0.500 nan 8.190 nan 0.000 0.487 48 Y N 0.217 120.444 120.300 -0.121 0.000 2.561 48 Y HA 0.138 4.706 4.550 0.030 0.000 0.291 48 Y C 1.766 177.706 175.900 0.068 0.000 1.141 48 Y CA -0.266 57.880 58.100 0.075 0.000 1.303 48 Y CB -0.868 37.690 38.460 0.163 0.000 1.015 48 Y HN 0.456 nan 8.280 nan 0.000 0.547 49 Q N 0.187 120.057 119.800 0.117 0.000 2.494 49 Q HA -0.296 4.061 4.340 0.029 0.000 0.266 49 Q C 0.143 176.210 176.000 0.111 0.000 1.053 49 Q CA 1.039 56.898 55.803 0.094 0.000 1.029 49 Q CB -2.321 26.503 28.738 0.143 0.000 1.423 49 Q HN 0.894 nan 8.270 nan 0.000 0.516 50 N N -2.421 116.358 118.700 0.131 0.000 2.167 50 N HA 0.123 4.880 4.740 0.029 0.000 0.234 50 N C 0.567 176.140 175.510 0.106 0.000 1.312 50 N CA -0.392 52.726 53.050 0.115 0.000 0.861 50 N CB 0.496 39.054 38.487 0.119 0.000 1.217 50 N HN 0.109 nan 8.380 nan 0.000 0.504 51 E N 1.129 121.394 120.200 0.108 0.000 2.153 51 E HA -0.189 4.178 4.350 0.029 0.000 0.194 51 E C 1.174 177.815 176.600 0.068 0.000 0.988 51 E CA 0.877 57.333 56.400 0.093 0.000 0.811 51 E CB -0.047 29.714 29.700 0.102 0.000 0.746 51 E HN 0.356 nan 8.360 nan 0.000 0.466 52 N N 1.346 120.086 118.700 0.067 0.000 2.069 52 N HA -0.202 4.556 4.740 0.029 0.000 0.191 52 N C 1.484 177.016 175.510 0.037 0.000 1.031 52 N CA 1.592 54.671 53.050 0.048 0.000 0.852 52 N CB 0.046 38.563 38.487 0.050 0.000 1.018 52 N HN 0.076 nan 8.380 nan 0.000 0.423 53 E N -0.765 119.460 120.200 0.041 0.000 2.107 53 E HA -0.017 4.350 4.350 0.029 0.000 0.191 53 E C 2.055 178.671 176.600 0.027 0.000 0.982 53 E CA 0.542 56.960 56.400 0.030 0.000 0.809 53 E CB -0.100 29.620 29.700 0.032 0.000 0.756 53 E HN 0.100 nan 8.360 nan 0.000 0.459 54 V N 0.671 120.608 119.914 0.039 0.000 2.287 54 V HA -0.241 3.896 4.120 0.029 0.000 0.248 54 V C 2.281 178.386 176.094 0.019 0.000 1.053 54 V CA 2.075 64.395 62.300 0.033 0.000 1.027 54 V CB -1.103 30.753 31.823 0.056 0.000 0.646 54 V HN 0.463 nan 8.190 nan 0.000 0.447 55 G N -0.250 108.561 108.800 0.018 0.000 2.442 55 G HA2 -0.228 3.750 3.960 0.029 0.000 0.219 55 G HA3 -0.228 3.750 3.960 0.029 0.000 0.219 55 G C 1.661 176.560 174.900 -0.002 0.000 1.141 55 G CA 1.266 46.368 45.100 0.002 0.000 0.763 55 G HN 0.401 nan 8.290 nan 0.000 0.554 56 V N 1.459 121.375 119.914 0.004 0.000 2.332 56 V HA -0.168 3.969 4.120 0.029 0.000 0.248 56 V C 3.297 179.389 176.094 -0.003 0.000 1.055 56 V CA 2.083 64.383 62.300 0.001 0.000 1.038 56 V CB -0.876 30.949 31.823 0.004 0.000 0.651 56 V HN 0.500 nan 8.190 nan 0.000 0.450 57 A N -0.083 122.735 122.820 -0.003 0.000 1.873 57 A HA -0.145 4.192 4.320 0.029 0.000 0.215 57 A C 2.184 179.763 177.584 -0.008 0.000 1.186 57 A CA 1.836 53.869 52.037 -0.007 0.000 0.616 57 A CB -0.519 18.475 19.000 -0.010 0.000 0.823 57 A HN 0.485 nan 8.150 nan 0.000 0.442 58 I N -0.684 119.881 120.570 -0.008 0.000 2.163 58 I HA -0.300 3.887 4.170 0.029 0.000 0.243 58 I C 2.786 178.893 176.117 -0.017 0.000 1.085 58 I CA 1.907 63.200 61.300 -0.012 0.000 1.347 58 I CB -0.278 37.711 38.000 -0.018 0.000 1.044 58 I HN 0.407 nan 8.210 nan 0.000 0.408 59 Q N 1.134 120.923 119.800 -0.018 0.000 2.119 59 Q HA -0.261 4.096 4.340 0.029 0.000 0.201 59 Q C 1.924 177.916 176.000 -0.012 0.000 0.972 59 Q CA 1.820 57.611 55.803 -0.018 0.000 0.847 59 Q CB -0.173 28.555 28.738 -0.018 0.000 0.903 59 Q HN 0.385 nan 8.270 nan 0.000 0.433 60 E N -0.168 120.027 120.200 -0.009 0.000 2.106 60 E HA -0.132 4.235 4.350 0.029 0.000 0.192 60 E C 1.404 178.000 176.600 -0.007 0.000 0.984 60 E CA 1.235 57.631 56.400 -0.007 0.000 0.806 60 E CB 0.038 29.735 29.700 -0.006 0.000 0.750 60 E HN 0.171 nan 8.360 nan 0.000 0.458 61 K N -0.026 120.370 120.400 -0.007 0.000 2.167 61 K HA 0.015 4.353 4.320 0.029 0.000 0.203 61 K C 2.201 178.799 176.600 -0.004 0.000 1.052 61 K CA 0.532 56.816 56.287 -0.005 0.000 0.956 61 K CB -0.201 32.297 32.500 -0.004 0.000 0.735 61 K HN 0.271 nan 8.250 nan 0.000 0.451 62 L N 0.573 121.792 121.223 -0.006 0.000 2.017 62 L HA -0.122 4.236 4.340 0.029 0.000 0.208 62 L C 2.824 179.692 176.870 -0.004 0.000 1.073 62 L CA 1.254 56.091 54.840 -0.006 0.000 0.745 62 L CB -0.415 41.636 42.059 -0.014 0.000 0.894 62 L HN 0.168 nan 8.230 nan 0.000 0.432 63 R N 0.675 121.171 120.500 -0.006 0.000 2.096 63 R HA -0.167 4.190 4.340 0.029 0.000 0.235 63 R C 1.842 178.140 176.300 -0.003 0.000 1.127 63 R CA 1.422 57.519 56.100 -0.004 0.000 0.968 63 R CB -0.077 30.220 30.300 -0.005 0.000 0.861 63 R HN 0.432 nan 8.270 nan 0.000 0.440 64 E N 0.499 120.698 120.200 -0.003 0.000 2.478 64 E HA -0.123 4.244 4.350 0.029 0.000 0.198 64 E C -0.104 176.496 176.600 -0.000 0.000 1.046 64 E CA 0.219 56.618 56.400 -0.002 0.000 0.870 64 E CB 0.158 29.857 29.700 -0.002 0.000 0.818 64 E HN 0.339 nan 8.360 nan 0.000 0.527 65 Q N -0.955 118.845 119.800 0.000 0.000 2.475 65 Q HA -0.213 4.144 4.340 0.029 0.000 0.280 65 Q C 0.922 176.923 176.000 0.003 0.000 1.234 65 Q CA 0.179 55.984 55.803 0.002 0.000 0.873 65 Q CB -1.795 26.944 28.738 0.003 0.000 1.256 65 Q HN 0.198 nan 8.270 nan 0.000 0.475 66 V N -1.081 118.834 119.914 0.002 0.000 2.453 66 V HA -0.090 4.048 4.120 0.029 0.000 0.247 66 V C 1.059 177.156 176.094 0.005 0.000 1.048 66 V CA 1.758 64.059 62.300 0.002 0.000 1.049 66 V CB 0.243 32.066 31.823 -0.001 0.000 0.672 66 V HN 0.421 nan 8.190 nan 0.000 0.457 67 V N -3.099 116.820 119.914 0.008 0.000 3.114 67 V HA 0.597 4.734 4.120 0.029 0.000 0.308 67 V C -0.921 175.183 176.094 0.015 0.000 1.168 67 V CA -1.458 60.851 62.300 0.015 0.000 1.015 67 V CB 2.102 33.938 31.823 0.022 0.000 1.050 67 V HN 0.136 nan 8.190 nan 0.000 0.433 68 K N 0.763 121.177 120.400 0.022 0.000 2.098 68 K HA 0.531 4.868 4.320 0.029 0.000 0.258 68 K C 0.750 177.368 176.600 0.031 0.000 0.973 68 K CA -0.842 55.460 56.287 0.024 0.000 0.898 68 K CB 1.616 34.133 32.500 0.028 0.000 1.057 68 K HN 0.739 nan 8.250 nan 0.000 0.447 69 R N 2.267 122.784 120.500 0.028 0.000 2.091 69 R HA -0.182 4.175 4.340 0.029 0.000 0.238 69 R C 1.558 177.900 176.300 0.071 0.000 1.136 69 R CA 2.070 58.184 56.100 0.022 0.000 0.959 69 R CB -0.237 30.073 30.300 0.018 0.000 0.856 69 R HN 0.787 nan 8.270 nan 0.000 0.437 70 E N 0.350 120.607 120.200 0.097 0.000 2.265 70 E HA -0.213 4.155 4.350 0.029 0.000 0.196 70 E C 1.127 177.789 176.600 0.103 0.000 0.996 70 E CA 1.444 57.913 56.400 0.115 0.000 0.832 70 E CB -0.258 29.488 29.700 0.077 0.000 0.756 70 E HN 0.600 nan 8.360 nan 0.000 0.491 71 E N 0.564 120.814 120.200 0.083 0.000 2.435 71 E HA 0.127 4.495 4.350 0.029 0.000 0.195 71 E C 0.498 177.169 176.600 0.118 0.000 1.029 71 E CA -0.050 56.403 56.400 0.089 0.000 0.865 71 E CB 0.203 29.940 29.700 0.063 0.000 0.833 71 E HN 0.212 nan 8.360 nan 0.000 0.510 72 L N 0.719 122.006 121.223 0.107 0.000 2.357 72 L HA 0.317 4.674 4.340 0.029 0.000 0.273 72 L C -0.523 176.446 176.870 0.164 0.000 1.080 72 L CA -0.618 54.297 54.840 0.125 0.000 0.803 72 L CB 0.741 42.832 42.059 0.052 0.000 1.174 72 L HN -0.029 nan 8.230 nan 0.000 0.443 73 F N 4.119 124.109 119.950 0.066 0.000 2.513 73 F HA 0.473 5.017 4.527 0.028 0.000 0.358 73 F C -0.621 175.207 175.800 0.046 0.000 1.118 73 F CA -0.633 57.385 58.000 0.029 0.000 1.037 73 F CB 0.699 39.681 39.000 -0.029 0.000 1.276 73 F HN 0.084 nan 8.300 nan 0.000 0.446 74 I N 6.809 127.302 120.570 -0.128 0.000 2.378 74 I HA 0.417 4.604 4.170 0.029 0.000 0.291 74 I C -0.508 175.579 176.117 -0.052 0.000 0.992 74 I CA -0.931 60.364 61.300 -0.009 0.000 1.154 74 I CB 1.298 39.252 38.000 -0.077 0.000 1.315 74 I HN 0.118 nan 8.210 nan 0.000 0.448 75 V N 5.150 125.137 119.914 0.121 0.000 2.513 75 V HA 0.670 4.808 4.120 0.029 0.000 0.299 75 V C 0.170 176.333 176.094 0.114 0.000 1.035 75 V CA -0.324 62.052 62.300 0.126 0.000 0.889 75 V CB 1.947 33.919 31.823 0.248 0.000 0.988 75 V HN 0.906 nan 8.190 nan 0.000 0.440 76 S N 3.306 119.080 115.700 0.123 0.000 2.794 76 S HA 0.776 5.263 4.470 0.029 0.000 0.299 76 S C -1.548 173.074 174.600 0.038 0.000 1.179 76 S CA -0.823 57.440 58.200 0.105 0.000 0.838 76 S CB 2.036 65.335 63.200 0.165 0.000 1.206 76 S HN 0.725 nan 8.310 nan 0.000 0.523 77 K N 1.059 121.396 120.400 -0.105 0.000 2.498 77 K HA 0.439 4.776 4.320 0.029 0.000 0.254 77 K C -1.712 174.719 176.600 -0.282 0.000 0.933 77 K CA -0.802 55.248 56.287 -0.394 0.000 0.806 77 K CB 1.926 34.097 32.500 -0.549 0.000 1.301 77 K HN 0.427 nan 8.250 nan 0.000 0.432 78 L N 3.507 124.422 121.223 -0.513 0.000 2.369 78 L HA 0.186 4.543 4.340 0.029 0.000 0.279 78 L C -0.241 176.757 176.870 0.213 0.000 1.108 78 L CA 0.038 54.802 54.840 -0.128 0.000 0.852 78 L CB 0.136 42.050 42.059 -0.241 0.000 1.169 78 L HN 0.636 nan 8.230 nan 0.000 0.452 79 W N 5.865 127.277 121.300 0.186 0.000 2.161 79 W HA 0.087 4.771 4.660 0.040 0.000 0.344 79 W C 0.872 177.476 176.519 0.143 0.000 1.262 79 W CA -0.903 56.540 57.345 0.163 0.000 1.270 79 W CB 1.279 30.806 29.460 0.113 0.000 1.126 79 W HN 0.667 nan 8.180 nan 0.000 0.598 80 C N 1.409 119.752 119.300 -1.595 0.000 2.410 80 C HA -0.215 4.262 4.460 0.029 0.000 0.281 80 C C 2.468 176.879 174.990 -0.965 0.000 1.318 80 C CA 1.892 59.933 59.018 -1.628 0.000 1.776 80 C CB -1.858 24.220 27.740 -2.770 0.000 1.942 80 C HN 0.740 nan 8.230 nan 0.000 0.508 81 T N -3.320 110.909 114.554 -0.541 0.000 3.194 81 T HA 0.025 4.392 4.350 0.029 0.000 0.251 81 T C 0.522 174.993 174.700 -0.381 0.000 1.132 81 T CA 0.665 62.584 62.100 -0.302 0.000 1.028 81 T CB -0.539 68.242 68.868 -0.145 0.000 0.976 81 T HN 0.643 nan 8.240 nan 0.000 0.535 82 Y N -0.552 119.786 120.300 0.064 0.000 2.706 82 Y HA 0.412 4.978 4.550 0.028 0.000 0.255 82 Y C 1.700 177.705 175.900 0.176 0.000 1.163 82 Y CA -1.307 56.872 58.100 0.131 0.000 1.174 82 Y CB -0.343 38.206 38.460 0.147 0.000 1.200 82 Y HN 0.402 nan 8.280 nan 0.000 0.544 83 H N -0.225 118.872 119.070 0.045 0.000 2.521 83 H HA -0.038 4.527 4.556 0.015 0.000 0.286 83 H C 0.218 175.579 175.328 0.055 0.000 1.034 83 H CA 0.231 56.299 56.048 0.032 0.000 1.278 83 H CB 0.420 30.168 29.762 -0.022 0.000 1.386 83 H HN 0.297 nan 8.280 nan 0.000 0.567 84 E N 1.214 121.519 120.200 0.175 0.000 2.384 84 E HA -0.027 4.340 4.350 0.029 0.000 0.266 84 E C 1.007 177.667 176.600 0.099 0.000 1.012 84 E CA -0.056 56.413 56.400 0.116 0.000 0.901 84 E CB 0.707 30.462 29.700 0.093 0.000 0.967 84 E HN 0.168 nan 8.360 nan 0.000 0.435 85 K N 2.118 122.561 120.400 0.072 0.000 2.173 85 K HA -0.187 4.150 4.320 0.029 0.000 0.207 85 K C 1.673 178.304 176.600 0.052 0.000 1.046 85 K CA 1.475 57.793 56.287 0.051 0.000 0.929 85 K CB -0.144 32.378 32.500 0.037 0.000 0.720 85 K HN 0.670 nan 8.250 nan 0.000 0.453 86 G N 0.406 109.241 108.800 0.059 0.000 2.744 86 G HA2 -0.049 3.928 3.960 0.029 0.000 0.211 86 G HA3 -0.049 3.928 3.960 0.029 0.000 0.211 86 G C 1.295 176.240 174.900 0.075 0.000 1.143 86 G CA 0.018 45.151 45.100 0.056 0.000 0.788 86 G HN 0.122 nan 8.290 nan 0.000 0.534 87 L N -0.188 121.100 121.223 0.109 0.000 2.609 87 L HA 0.160 4.517 4.340 0.029 0.000 0.230 87 L C 2.486 179.444 176.870 0.147 0.000 1.087 87 L CA -0.106 54.833 54.840 0.166 0.000 0.874 87 L CB 0.329 42.544 42.059 0.260 0.000 1.114 87 L HN -0.002 nan 8.230 nan 0.000 0.488 88 V N 0.565 120.545 119.914 0.111 0.000 2.295 88 V HA -0.296 3.841 4.120 0.029 0.000 0.246 88 V C 2.558 178.669 176.094 0.028 0.000 1.049 88 V CA 1.897 64.251 62.300 0.089 0.000 1.024 88 V CB -0.406 31.458 31.823 0.069 0.000 0.648 88 V HN 0.410 nan 8.190 nan 0.000 0.447 89 K N 0.156 120.556 120.400 0.000 0.000 2.057 89 K HA -0.153 4.185 4.320 0.029 0.000 0.207 89 K C 2.186 178.744 176.600 -0.070 0.000 1.049 89 K CA 1.601 57.861 56.287 -0.046 0.000 0.931 89 K CB -0.623 31.854 32.500 -0.038 0.000 0.714 89 K HN 0.501 nan 8.250 nan 0.000 0.440 90 G N 0.431 109.207 108.800 -0.039 0.000 2.440 90 G HA2 -0.285 3.692 3.960 0.029 0.000 0.218 90 G HA3 -0.285 3.692 3.960 0.029 0.000 0.218 90 G C 1.538 176.355 174.900 -0.139 0.000 1.154 90 G CA 1.034 46.100 45.100 -0.058 0.000 0.767 90 G HN 0.447 nan 8.290 nan 0.000 0.552 91 A N -0.194 122.513 122.820 -0.189 0.000 1.873 91 A HA -0.086 4.251 4.320 0.029 0.000 0.215 91 A C 2.591 180.011 177.584 -0.275 0.000 1.186 91 A CA 1.777 53.571 52.037 -0.406 0.000 0.616 91 A CB -1.235 17.446 19.000 -0.531 0.000 0.823 91 A HN 0.502 nan 8.150 nan 0.000 0.442 92 C N -1.160 118.016 119.300 -0.208 0.000 2.413 92 C HA -0.130 4.347 4.460 0.029 0.000 0.276 92 C C 2.762 177.567 174.990 -0.308 0.000 1.236 92 C CA 1.621 60.391 59.018 -0.414 0.000 1.735 92 C CB -1.168 26.240 27.740 -0.555 0.000 2.031 92 C HN 0.625 nan 8.230 nan 0.000 0.474 93 Q N 0.640 120.312 119.800 -0.213 0.000 2.167 93 Q HA -0.155 4.202 4.340 0.029 0.000 0.202 93 Q C 2.179 178.099 176.000 -0.133 0.000 0.970 93 Q CA 1.573 57.283 55.803 -0.155 0.000 0.855 93 Q CB -0.404 28.269 28.738 -0.108 0.000 0.911 93 Q HN 0.672 nan 8.270 nan 0.000 0.438 94 K N -0.035 120.276 120.400 -0.149 0.000 2.026 94 K HA -0.076 4.261 4.320 0.029 0.000 0.208 94 K C 1.968 178.509 176.600 -0.098 0.000 1.048 94 K CA 1.931 58.145 56.287 -0.123 0.000 0.929 94 K CB -0.681 31.708 32.500 -0.185 0.000 0.713 94 K HN 0.042 nan 8.250 nan 0.000 0.439 95 T N 1.299 115.772 114.554 -0.136 0.000 2.746 95 T HA -0.067 4.301 4.350 0.029 0.000 0.267 95 T C 1.707 176.359 174.700 -0.081 0.000 1.039 95 T CA 1.531 63.590 62.100 -0.068 0.000 1.142 95 T CB -0.208 68.625 68.868 -0.058 0.000 0.866 95 T HN 0.134 nan 8.240 nan 0.000 0.444 96 L N 0.543 121.687 121.223 -0.132 0.000 2.046 96 L HA -0.109 4.249 4.340 0.029 0.000 0.208 96 L C 2.862 179.682 176.870 -0.083 0.000 1.077 96 L CA 1.007 55.772 54.840 -0.125 0.000 0.747 96 L CB -0.495 41.478 42.059 -0.144 0.000 0.896 96 L HN 0.225 nan 8.230 nan 0.000 0.432 97 S N -0.532 115.128 115.700 -0.067 0.000 2.368 97 S HA -0.172 4.315 4.470 0.029 0.000 0.224 97 S C 1.530 176.117 174.600 -0.021 0.000 1.029 97 S CA 1.252 59.428 58.200 -0.041 0.000 0.988 97 S CB -0.216 62.965 63.200 -0.032 0.000 0.838 97 S HN 0.423 nan 8.310 nan 0.000 0.462 98 D N 1.536 121.932 120.400 -0.007 0.000 2.097 98 D HA -0.029 4.629 4.640 0.029 0.000 0.195 98 D C 1.693 177.997 176.300 0.006 0.000 0.989 98 D CA 0.861 54.872 54.000 0.018 0.000 0.827 98 D CB -0.322 40.510 40.800 0.055 0.000 0.966 98 D HN 0.304 nan 8.370 nan 0.000 0.456 99 L N -0.383 120.833 121.223 -0.012 0.000 2.551 99 L HA -0.033 4.324 4.340 0.029 0.000 0.228 99 L C 0.283 177.127 176.870 -0.044 0.000 1.153 99 L CA 0.146 54.972 54.840 -0.024 0.000 0.851 99 L CB -0.091 41.945 42.059 -0.038 0.000 0.959 99 L HN -0.035 nan 8.230 nan 0.000 0.451 100 K N 0.378 120.750 120.400 -0.045 0.000 3.161 100 K HA -0.130 4.207 4.320 0.029 0.000 0.270 100 K C -0.900 175.654 176.600 -0.078 0.000 1.115 100 K CA 0.670 56.927 56.287 -0.049 0.000 0.789 100 K CB -1.675 30.803 32.500 -0.035 0.000 1.256 100 K HN 0.218 nan 8.250 nan 0.000 0.492 101 L N -0.726 120.434 121.223 -0.105 0.000 2.323 101 L HA 0.442 4.799 4.340 0.029 0.000 0.265 101 L C 0.828 177.617 176.870 -0.136 0.000 1.012 101 L CA -0.983 53.758 54.840 -0.165 0.000 0.820 101 L CB 1.723 43.638 42.059 -0.239 0.000 1.334 101 L HN -0.022 nan 8.230 nan 0.000 0.427 102 D N -0.164 120.156 120.400 -0.133 0.000 2.389 102 D HA 0.082 4.739 4.640 0.029 0.000 0.206 102 D C -0.580 175.735 176.300 0.025 0.000 1.055 102 D CA 0.786 54.763 54.000 -0.039 0.000 0.856 102 D CB 0.659 41.478 40.800 0.032 0.000 0.957 102 D HN 0.426 nan 8.370 nan 0.000 0.509 103 Y N -1.221 119.011 120.300 -0.113 0.000 2.597 103 Y HA 0.580 5.146 4.550 0.028 0.000 0.340 103 Y C -1.433 174.371 175.900 -0.160 0.000 1.097 103 Y CA -1.413 56.601 58.100 -0.144 0.000 1.037 103 Y CB 0.774 39.151 38.460 -0.138 0.000 1.305 103 Y HN -0.363 nan 8.280 nan 0.000 0.463 104 L N 2.574 123.748 121.223 -0.082 0.000 2.334 104 L HA 0.367 4.724 4.340 0.029 0.000 0.275 104 L C 0.438 177.277 176.870 -0.051 0.000 1.036 104 L CA -0.596 54.153 54.840 -0.151 0.000 0.807 104 L CB 1.283 43.261 42.059 -0.135 0.000 1.231 104 L HN 0.826 nan 8.230 nan 0.000 0.438 105 D N 1.167 121.405 120.400 -0.269 0.000 2.194 105 D HA 0.022 4.679 4.640 0.029 0.000 0.204 105 D C -0.052 175.981 176.300 -0.444 0.000 0.964 105 D CA 1.385 55.073 54.000 -0.519 0.000 0.846 105 D CB 0.638 40.592 40.800 -1.411 0.000 0.962 105 D HN 0.093 nan 8.370 nan 0.000 0.490 106 L N -0.143 120.920 121.223 -0.267 0.000 2.493 106 L HA 0.338 4.695 4.340 0.029 0.000 0.265 106 L C -2.024 174.903 176.870 0.095 0.000 0.954 106 L CA -0.877 53.950 54.840 -0.022 0.000 0.844 106 L CB 2.258 44.390 42.059 0.123 0.000 1.302 106 L HN -0.238 nan 8.230 nan 0.000 0.405 107 Y N 4.975 125.237 120.300 -0.063 0.000 2.361 107 Y HA 0.728 5.294 4.550 0.027 0.000 0.337 107 Y C -1.440 174.435 175.900 -0.042 0.000 0.965 107 Y CA -1.077 56.983 58.100 -0.067 0.000 1.091 107 Y CB 1.544 39.948 38.460 -0.093 0.000 1.182 107 Y HN 0.566 nan 8.280 nan 0.000 0.450 108 L N 6.506 127.545 121.223 -0.307 0.000 2.325 108 L HA 0.524 4.881 4.340 0.029 0.000 0.278 108 L C -0.324 176.332 176.870 -0.356 0.000 1.023 108 L CA -1.062 53.626 54.840 -0.254 0.000 0.811 108 L CB 1.927 43.867 42.059 -0.198 0.000 1.249 108 L HN 0.524 nan 8.230 nan 0.000 0.431 109 I N 1.857 122.317 120.570 -0.182 0.000 2.505 109 I HA -0.067 4.120 4.170 0.029 0.000 0.287 109 I C 1.282 177.403 176.117 0.005 0.000 1.104 109 I CA 0.207 61.450 61.300 -0.095 0.000 1.387 109 I CB 0.434 38.450 38.000 0.026 0.000 1.404 109 I HN 0.725 nan 8.210 nan 0.000 0.528 110 H N 5.791 124.824 119.070 -0.061 0.000 2.357 110 H HA -0.047 4.525 4.556 0.027 0.000 0.301 110 H C -0.354 174.829 175.328 -0.242 0.000 1.082 110 H CA 1.135 57.130 56.048 -0.088 0.000 1.342 110 H CB 0.439 30.265 29.762 0.107 0.000 1.389 110 H HN 0.540 nan 8.280 nan 0.000 0.511 111 W N -1.238 120.110 121.300 0.080 0.000 3.127 111 W HA 0.251 4.925 4.660 0.023 0.000 0.330 111 W C -1.815 174.677 176.519 -0.045 0.000 1.187 111 W CA -2.107 55.202 57.345 -0.061 0.000 1.198 111 W CB 1.382 30.617 29.460 -0.374 0.000 1.408 111 W HN -0.152 nan 8.180 nan 0.000 0.529 112 P HA -0.075 nan 4.420 nan 0.000 0.225 112 P C 0.565 177.746 177.300 -0.199 0.000 1.148 112 P CA 1.173 64.032 63.100 -0.401 0.000 0.779 112 P CB -0.039 31.082 31.700 -0.965 0.000 0.780 113 T N -1.839 112.497 114.554 -0.364 0.000 2.780 113 T HA 0.560 4.927 4.350 0.029 0.000 0.294 113 T C 0.660 174.814 174.700 -0.911 0.000 0.949 113 T CA -0.754 60.906 62.100 -0.734 0.000 1.074 113 T CB 1.265 69.492 68.868 -1.069 0.000 0.910 113 T HN 0.009 nan 8.240 nan 0.000 0.501 114 G N 2.749 111.211 108.800 -0.563 0.000 2.390 114 G HA2 0.544 4.522 3.960 0.029 0.000 0.270 114 G HA3 0.544 4.522 3.960 0.029 0.000 0.270 114 G C -0.939 173.902 174.900 -0.099 0.000 1.211 114 G CA -0.564 44.143 45.100 -0.655 0.000 0.842 114 G HN 0.587 nan 8.290 nan 0.000 0.519 115 F N 0.057 119.815 119.950 -0.320 0.000 2.556 115 F HA 0.493 5.033 4.527 0.022 0.000 0.327 115 F C 0.698 176.418 175.800 -0.132 0.000 1.059 115 F CA -2.098 55.796 58.000 -0.176 0.000 0.953 115 F CB 1.800 40.658 39.000 -0.237 0.000 1.227 115 F HN 0.353 nan 8.300 nan 0.000 0.478 116 K N 4.050 124.525 120.400 0.125 0.000 2.491 116 K HA 0.059 4.396 4.320 0.029 0.000 0.279 116 K C -2.443 174.174 176.600 0.027 0.000 1.026 116 K CA -0.976 55.340 56.287 0.049 0.000 1.070 116 K CB 0.185 32.700 32.500 0.026 0.000 0.887 116 K HN 0.208 nan 8.250 nan 0.000 0.481 117 P HA 0.223 nan 4.420 nan 0.000 0.272 117 P C -0.162 177.129 177.300 -0.016 0.000 1.223 117 P CA -0.108 62.966 63.100 -0.043 0.000 0.784 117 P CB 1.167 32.850 31.700 -0.028 0.000 0.923 118 G N 0.867 109.651 108.800 -0.026 0.000 2.362 118 G HA2 -0.026 3.951 3.960 0.029 0.000 0.288 118 G HA3 -0.026 3.951 3.960 0.029 0.000 0.288 118 G C 0.257 175.171 174.900 0.023 0.000 1.305 118 G CA -0.581 44.525 45.100 0.009 0.000 0.910 118 G HN 0.289 nan 8.290 nan 0.000 0.518 119 K N 0.101 120.513 120.400 0.021 0.000 2.148 119 K HA 0.010 4.347 4.320 0.029 0.000 0.204 119 K C 0.639 177.194 176.600 -0.075 0.000 1.050 119 K CA 0.777 57.064 56.287 -0.001 0.000 0.942 119 K CB 0.062 32.552 32.500 -0.017 0.000 0.724 119 K HN 0.553 nan 8.250 nan 0.000 0.446 120 E N 0.934 121.121 120.200 -0.023 0.000 2.299 120 E HA -0.006 4.361 4.350 0.029 0.000 0.272 120 E C 0.299 177.003 176.600 0.173 0.000 1.043 120 E CA -0.387 56.015 56.400 0.002 0.000 0.895 120 E CB 0.348 30.080 29.700 0.054 0.000 1.011 120 E HN 0.005 nan 8.360 nan 0.000 0.432 121 F N 1.430 121.494 119.950 0.190 0.000 2.259 121 F HA 0.005 4.547 4.527 0.026 0.000 0.298 121 F C 0.775 176.710 175.800 0.225 0.000 1.088 121 F CA 0.599 58.734 58.000 0.224 0.000 1.358 121 F CB 0.002 38.964 39.000 -0.063 0.000 1.040 121 F HN 0.358 nan 8.300 nan 0.000 0.505 122 F N 1.416 121.615 119.950 0.415 0.000 2.660 122 F HA 0.332 4.879 4.527 0.033 0.000 0.352 122 F C -2.342 173.467 175.800 0.015 0.000 1.257 122 F CA -2.467 55.647 58.000 0.190 0.000 1.200 122 F CB 0.333 39.412 39.000 0.131 0.000 1.473 122 F HN -0.282 nan 8.300 nan 0.000 0.561 123 P HA 0.207 nan 4.420 nan 0.000 0.271 123 P C -0.681 176.595 177.300 -0.041 0.000 1.220 123 P CA 0.211 63.327 63.100 0.027 0.000 0.768 123 P CB 1.639 33.350 31.700 0.018 0.000 0.848 124 L N 2.539 123.749 121.223 -0.022 0.000 2.354 124 L HA 0.383 4.740 4.340 0.029 0.000 0.264 124 L C 0.718 177.565 176.870 -0.039 0.000 1.008 124 L CA -1.106 53.706 54.840 -0.047 0.000 0.819 124 L CB 1.885 43.925 42.059 -0.032 0.000 1.339 124 L HN 0.360 nan 8.230 nan 0.000 0.420 125 D N -0.479 119.892 120.400 -0.048 0.000 2.433 125 D HA 0.046 4.704 4.640 0.029 0.000 0.255 125 D C 0.488 176.770 176.300 -0.031 0.000 1.226 125 D CA -0.381 53.597 54.000 -0.037 0.000 1.015 125 D CB 0.649 41.424 40.800 -0.042 0.000 1.091 125 D HN 0.523 nan 8.370 nan 0.000 0.527 126 E N -1.095 119.090 120.200 -0.026 0.000 2.418 126 E HA -0.038 4.330 4.350 0.029 0.000 0.197 126 E C 0.924 177.510 176.600 -0.024 0.000 1.026 126 E CA 0.512 56.899 56.400 -0.021 0.000 0.862 126 E CB 0.030 29.720 29.700 -0.017 0.000 0.799 126 E HN 0.279 nan 8.360 nan 0.000 0.518 127 S N -0.744 114.938 115.700 -0.029 0.000 2.577 127 S HA 0.175 4.662 4.470 0.029 0.000 0.219 127 S C 1.191 175.768 174.600 -0.038 0.000 0.962 127 S CA 0.432 58.614 58.200 -0.031 0.000 0.921 127 S CB 0.910 64.091 63.200 -0.032 0.000 0.789 127 S HN 0.488 nan 8.310 nan 0.000 0.497 128 G N 2.271 111.046 108.800 -0.042 0.000 2.157 128 G HA2 -0.214 3.763 3.960 0.029 0.000 0.248 128 G HA3 -0.214 3.763 3.960 0.029 0.000 0.248 128 G C -0.246 174.613 174.900 -0.067 0.000 0.979 128 G CA -0.505 44.565 45.100 -0.050 0.000 0.650 128 G HN 0.465 nan 8.290 nan 0.000 0.529 129 N N 0.291 118.949 118.700 -0.070 0.000 2.514 129 N HA 0.359 5.116 4.740 0.029 0.000 0.277 129 N C 0.527 175.970 175.510 -0.112 0.000 1.126 129 N CA -0.110 52.888 53.050 -0.087 0.000 0.978 129 N CB 2.199 40.640 38.487 -0.077 0.000 1.106 129 N HN 0.185 nan 8.380 nan 0.000 0.461 130 V N 2.430 122.249 119.914 -0.159 0.000 2.872 130 V HA -0.027 4.110 4.120 0.029 0.000 0.307 130 V C -0.048 175.922 176.094 -0.207 0.000 1.072 130 V CA -0.093 62.044 62.300 -0.272 0.000 1.148 130 V CB 0.841 32.339 31.823 -0.542 0.000 0.954 130 V HN 0.315 nan 8.190 nan 0.000 0.490 131 V N 9.429 129.226 119.914 -0.196 0.000 2.368 131 V HA 0.309 4.446 4.120 0.029 0.000 0.266 131 V C -2.018 174.043 176.094 -0.054 0.000 1.045 131 V CA -1.408 60.829 62.300 -0.105 0.000 0.899 131 V CB 0.943 32.727 31.823 -0.065 0.000 1.006 131 V HN 0.851 nan 8.190 nan 0.000 0.470 132 P HA 0.226 nan 4.420 nan 0.000 0.272 132 P C -0.313 177.008 177.300 0.035 0.000 1.240 132 P CA -0.224 62.888 63.100 0.019 0.000 0.791 132 P CB 0.584 32.105 31.700 -0.299 0.000 0.978 133 S N -1.142 114.608 115.700 0.083 0.000 2.608 133 S HA 0.277 4.764 4.470 0.029 0.000 0.291 133 S C 0.439 175.057 174.600 0.030 0.000 1.146 133 S CA -0.432 57.794 58.200 0.044 0.000 1.043 133 S CB 1.032 64.258 63.200 0.043 0.000 1.037 133 S HN 0.358 nan 8.310 nan 0.000 0.520 134 D N 1.653 122.065 120.400 0.019 0.000 2.324 134 D HA 0.067 4.724 4.640 0.029 0.000 0.235 134 D C 0.745 177.069 176.300 0.041 0.000 1.095 134 D CA 0.226 54.235 54.000 0.014 0.000 0.871 134 D CB -0.330 40.474 40.800 0.006 0.000 0.906 134 D HN 0.753 nan 8.370 nan 0.000 0.522 135 T N -1.398 113.197 114.554 0.068 0.000 2.918 135 T HA 0.276 4.643 4.350 0.029 0.000 0.302 135 T C 0.254 175.019 174.700 0.108 0.000 1.045 135 T CA -0.915 61.242 62.100 0.095 0.000 1.114 135 T CB 1.088 70.038 68.868 0.137 0.000 0.965 135 T HN 0.266 nan 8.240 nan 0.000 0.540 136 N N 1.240 119.997 118.700 0.095 0.000 2.457 136 N HA 0.431 5.188 4.740 0.029 0.000 0.290 136 N C 1.317 176.888 175.510 0.102 0.000 1.232 136 N CA -1.098 52.005 53.050 0.089 0.000 0.852 136 N CB 0.884 39.406 38.487 0.058 0.000 1.313 136 N HN 0.718 nan 8.380 nan 0.000 0.522 137 I N -2.299 118.320 120.570 0.083 0.000 2.335 137 I HA -0.197 3.990 4.170 0.029 0.000 0.251 137 I C 1.179 177.395 176.117 0.165 0.000 1.129 137 I CA 1.240 62.609 61.300 0.116 0.000 1.402 137 I CB -0.490 37.561 38.000 0.085 0.000 1.069 137 I HN 0.433 nan 8.210 nan 0.000 0.424 138 L N 0.794 122.095 121.223 0.129 0.000 2.072 138 L HA -0.101 4.257 4.340 0.029 0.000 0.205 138 L C 2.272 179.245 176.870 0.171 0.000 1.079 138 L CA 1.136 56.070 54.840 0.157 0.000 0.752 138 L CB -0.810 41.307 42.059 0.097 0.000 0.906 138 L HN 0.203 nan 8.230 nan 0.000 0.436 139 D N -0.281 120.189 120.400 0.116 0.000 2.144 139 D HA -0.137 4.520 4.640 0.029 0.000 0.199 139 D C 2.189 178.540 176.300 0.085 0.000 0.984 139 D CA 1.504 55.558 54.000 0.090 0.000 0.834 139 D CB -0.141 40.700 40.800 0.069 0.000 0.955 139 D HN 0.221 nan 8.370 nan 0.000 0.465 140 T N 0.130 114.738 114.554 0.090 0.000 2.746 140 T HA -0.168 4.199 4.350 0.029 0.000 0.267 140 T C 1.673 176.423 174.700 0.083 0.000 1.039 140 T CA 0.692 62.814 62.100 0.036 0.000 1.142 140 T CB -0.304 68.510 68.868 -0.089 0.000 0.866 140 T HN 0.377 nan 8.240 nan 0.000 0.444 141 W N 1.852 123.141 121.300 -0.018 0.000 2.335 141 W HA -0.170 4.501 4.660 0.018 0.000 0.311 141 W C 2.575 179.102 176.519 0.013 0.000 1.213 141 W CA 1.183 58.525 57.345 -0.004 0.000 1.274 141 W CB -0.360 29.109 29.460 0.014 0.000 1.148 141 W HN 0.301 nan 8.180 nan 0.000 0.498 142 A N 0.774 123.617 122.820 0.039 0.000 1.940 142 A HA -0.122 4.215 4.320 0.029 0.000 0.219 142 A C 2.091 179.603 177.584 -0.120 0.000 1.176 142 A CA 2.521 54.521 52.037 -0.061 0.000 0.631 142 A CB -1.248 17.761 19.000 0.016 0.000 0.814 142 A HN 0.324 nan 8.150 nan 0.000 0.446 143 A N -0.673 122.099 122.820 -0.081 0.000 1.933 143 A HA -0.109 4.228 4.320 0.029 0.000 0.218 143 A C 2.168 179.671 177.584 -0.136 0.000 1.175 143 A CA 1.836 53.828 52.037 -0.075 0.000 0.628 143 A CB -0.476 18.510 19.000 -0.025 0.000 0.814 143 A HN 0.456 nan 8.150 nan 0.000 0.444 144 M N -0.356 119.096 119.600 -0.246 0.000 2.159 144 M HA -0.149 4.348 4.480 0.029 0.000 0.263 144 M C 1.807 177.874 176.300 -0.387 0.000 1.063 144 M CA 1.446 56.540 55.300 -0.344 0.000 1.110 144 M CB -1.426 30.829 32.600 -0.575 0.000 1.374 144 M HN 0.529 nan 8.290 nan 0.000 0.411 145 E N 0.368 120.294 120.200 -0.457 0.000 2.153 145 E HA -0.177 4.191 4.350 0.029 0.000 0.194 145 E C 1.890 178.462 176.600 -0.047 0.000 0.988 145 E CA 0.904 57.194 56.400 -0.183 0.000 0.811 145 E CB -0.088 29.524 29.700 -0.147 0.000 0.746 145 E HN 0.592 nan 8.360 nan 0.000 0.466 146 E N 0.657 120.808 120.200 -0.082 0.000 2.153 146 E HA -0.173 4.194 4.350 0.029 0.000 0.194 146 E C 2.185 178.749 176.600 -0.060 0.000 0.988 146 E CA 0.672 57.045 56.400 -0.046 0.000 0.811 146 E CB -0.102 29.571 29.700 -0.046 0.000 0.746 146 E HN 0.316 nan 8.360 nan 0.000 0.466 147 L N 0.620 121.788 121.223 -0.092 0.000 2.083 147 L HA -0.172 4.185 4.340 0.029 0.000 0.209 147 L C 2.497 179.295 176.870 -0.120 0.000 1.083 147 L CA 0.684 55.460 54.840 -0.108 0.000 0.752 147 L CB -0.518 41.470 42.059 -0.118 0.000 0.899 147 L HN 0.021 nan 8.230 nan 0.000 0.433 148 V N -0.364 119.465 119.914 -0.142 0.000 2.343 148 V HA -0.274 3.863 4.120 0.029 0.000 0.247 148 V C 1.856 177.874 176.094 -0.127 0.000 1.051 148 V CA 1.863 64.044 62.300 -0.198 0.000 1.036 148 V CB -0.494 31.091 31.823 -0.397 0.000 0.654 148 V HN 0.430 nan 8.190 nan 0.000 0.451 149 D N -0.236 120.141 120.400 -0.039 0.000 2.371 149 D HA -0.069 4.588 4.640 0.029 0.000 0.221 149 D C 1.823 178.105 176.300 -0.031 0.000 0.986 149 D CA 0.624 54.625 54.000 0.001 0.000 0.899 149 D CB 0.025 40.860 40.800 0.058 0.000 0.902 149 D HN 0.611 nan 8.370 nan 0.000 0.530 150 E N -0.609 119.559 120.200 -0.053 0.000 2.481 150 E HA 0.243 4.610 4.350 0.029 0.000 0.198 150 E C 1.190 177.749 176.600 -0.069 0.000 1.027 150 E CA 0.184 56.551 56.400 -0.056 0.000 0.900 150 E CB 0.753 30.419 29.700 -0.057 0.000 0.993 150 E HN 0.152 nan 8.360 nan 0.000 0.482 151 G N 1.471 110.218 108.800 -0.088 0.000 2.159 151 G HA2 -0.305 3.672 3.960 0.029 0.000 0.256 151 G HA3 -0.305 3.672 3.960 0.029 0.000 0.256 151 G C 0.852 175.700 174.900 -0.086 0.000 0.977 151 G CA 0.321 45.360 45.100 -0.102 0.000 0.652 151 G HN 0.289 nan 8.290 nan 0.000 0.531 152 L N -0.341 120.828 121.223 -0.091 0.000 2.341 152 L HA 0.311 4.668 4.340 0.029 0.000 0.214 152 L C 1.368 178.186 176.870 -0.086 0.000 1.115 152 L CA 1.254 56.041 54.840 -0.089 0.000 0.820 152 L CB 0.085 42.060 42.059 -0.140 0.000 0.944 152 L HN 0.516 nan 8.230 nan 0.000 0.452 153 V N -4.896 114.953 119.914 -0.109 0.000 2.841 153 V HA 0.396 4.534 4.120 0.029 0.000 0.310 153 V C 0.382 176.402 176.094 -0.123 0.000 1.090 153 V CA -0.919 61.324 62.300 -0.095 0.000 0.930 153 V CB 2.242 33.999 31.823 -0.110 0.000 1.014 153 V HN -0.067 nan 8.190 nan 0.000 0.425 154 K N 2.184 122.519 120.400 -0.108 0.000 2.262 154 K HA 0.532 4.870 4.320 0.029 0.000 0.200 154 K C 0.580 177.092 176.600 -0.146 0.000 1.049 154 K CA 1.336 57.527 56.287 -0.160 0.000 0.979 154 K CB 0.807 33.212 32.500 -0.159 0.000 0.773 154 K HN 1.116 nan 8.250 nan 0.000 0.474 155 A N 1.319 124.078 122.820 -0.102 0.000 2.549 155 A HA 0.660 4.997 4.320 0.029 0.000 0.297 155 A C -0.826 176.746 177.584 -0.020 0.000 1.061 155 A CA -0.902 51.102 52.037 -0.054 0.000 0.690 155 A CB 1.212 20.235 19.000 0.038 0.000 1.287 155 A HN 0.183 nan 8.150 nan 0.000 0.402 156 I N -0.765 119.809 120.570 0.005 0.000 2.740 156 I HA 1.000 5.187 4.170 0.029 0.000 0.303 156 I C 0.161 176.419 176.117 0.236 0.000 1.044 156 I CA -0.826 60.500 61.300 0.043 0.000 1.064 156 I CB 2.321 40.201 38.000 -0.200 0.000 1.249 156 I HN 0.893 nan 8.210 nan 0.000 0.433 157 G N 3.962 112.903 108.800 0.236 0.000 2.749 157 G HA2 0.721 4.698 3.960 0.029 0.000 0.300 157 G HA3 0.721 4.698 3.960 0.029 0.000 0.300 157 G C -1.280 173.638 174.900 0.030 0.000 1.352 157 G CA -0.881 44.317 45.100 0.164 0.000 0.789 157 G HN 0.980 nan 8.290 nan 0.000 0.509 158 I N -2.743 117.686 120.570 -0.235 0.000 3.042 158 I HA 0.900 5.087 4.170 0.029 0.000 0.310 158 I C -0.916 175.006 176.117 -0.324 0.000 1.117 158 I CA -1.063 59.911 61.300 -0.543 0.000 1.003 158 I CB 2.323 39.514 38.000 -1.348 0.000 1.228 158 I HN 0.598 nan 8.210 nan 0.000 0.443 159 S N 2.388 117.953 115.700 -0.225 0.000 2.572 159 S HA 0.423 4.910 4.470 0.029 0.000 0.274 159 S C -0.318 174.294 174.600 0.020 0.000 1.150 159 S CA -0.487 57.667 58.200 -0.077 0.000 0.944 159 S CB 0.760 63.880 63.200 -0.134 0.000 1.071 159 S HN 0.943 nan 8.310 nan 0.000 0.479 160 N N 1.300 120.014 118.700 0.024 0.000 2.776 160 N HA -0.148 4.609 4.740 0.029 0.000 0.250 160 N C -1.162 174.448 175.510 0.167 0.000 1.112 160 N CA 0.819 53.889 53.050 0.032 0.000 0.733 160 N CB -1.430 36.779 38.487 -0.462 0.000 1.097 160 N HN 0.442 nan 8.380 nan 0.000 0.558 161 F N 1.968 121.885 119.950 -0.056 0.000 2.404 161 F HA 0.274 4.817 4.527 0.027 0.000 0.345 161 F C 1.401 177.210 175.800 0.015 0.000 1.110 161 F CA -1.270 56.699 58.000 -0.052 0.000 1.130 161 F CB 0.678 39.638 39.000 -0.066 0.000 1.129 161 F HN 0.077 nan 8.300 nan 0.000 0.500 162 N N 1.907 120.672 118.700 0.109 0.000 2.379 162 N HA 0.007 4.764 4.740 0.029 0.000 0.260 162 N C 1.261 176.837 175.510 0.110 0.000 1.254 162 N CA -0.113 53.020 53.050 0.138 0.000 0.958 162 N CB -0.073 38.463 38.487 0.081 0.000 1.208 162 N HN 0.694 nan 8.380 nan 0.000 0.532 163 H N -0.073 119.017 119.070 0.032 0.000 2.421 163 H HA -0.042 4.533 4.556 0.031 0.000 0.298 163 H C 1.195 176.368 175.328 -0.259 0.000 1.087 163 H CA 1.340 57.292 56.048 -0.159 0.000 1.330 163 H CB -0.115 29.455 29.762 -0.320 0.000 1.388 163 H HN 0.511 nan 8.280 nan 0.000 0.526 164 L N 0.484 121.193 121.223 -0.856 0.000 2.156 164 L HA -0.141 4.216 4.340 0.029 0.000 0.208 164 L C 2.902 179.607 176.870 -0.274 0.000 1.095 164 L CA 1.104 55.559 54.840 -0.641 0.000 0.770 164 L CB -0.356 41.390 42.059 -0.522 0.000 0.914 164 L HN 0.300 nan 8.230 nan 0.000 0.439 165 Q N -0.555 119.142 119.800 -0.172 0.000 2.079 165 Q HA -0.142 4.216 4.340 0.029 0.000 0.200 165 Q C 2.382 178.451 176.000 0.115 0.000 0.974 165 Q CA 1.199 56.962 55.803 -0.067 0.000 0.840 165 Q CB -0.127 28.488 28.738 -0.205 0.000 0.898 165 Q HN 0.313 nan 8.270 nan 0.000 0.430 166 V N 1.395 121.402 119.914 0.155 0.000 2.287 166 V HA -0.310 3.827 4.120 0.029 0.000 0.248 166 V C 2.216 178.369 176.094 0.099 0.000 1.053 166 V CA 2.272 64.665 62.300 0.155 0.000 1.027 166 V CB -0.592 31.393 31.823 0.269 0.000 0.646 166 V HN 0.446 nan 8.190 nan 0.000 0.447 167 E N -0.525 119.724 120.200 0.081 0.000 2.110 167 E HA -0.227 4.140 4.350 0.029 0.000 0.193 167 E C 2.284 178.881 176.600 -0.006 0.000 0.988 167 E CA 1.299 57.742 56.400 0.071 0.000 0.804 167 E CB -0.142 29.535 29.700 -0.039 0.000 0.745 167 E HN 0.533 nan 8.360 nan 0.000 0.458 168 M N 0.421 119.996 119.600 -0.040 0.000 2.149 168 M HA -0.184 4.313 4.480 0.029 0.000 0.261 168 M C 2.136 178.408 176.300 -0.046 0.000 1.064 168 M CA 1.121 56.397 55.300 -0.040 0.000 1.102 168 M CB -0.122 32.452 32.600 -0.043 0.000 1.369 168 M HN 0.281 nan 8.290 nan 0.000 0.408 169 I N 0.041 120.562 120.570 -0.083 0.000 2.286 169 I HA -0.247 3.940 4.170 0.029 0.000 0.245 169 I C 2.238 178.249 176.117 -0.178 0.000 1.104 169 I CA 1.357 62.527 61.300 -0.217 0.000 1.397 169 I CB -0.875 36.833 38.000 -0.487 0.000 1.072 169 I HN 0.352 nan 8.210 nan 0.000 0.417 170 L N 0.741 121.894 121.223 -0.116 0.000 2.191 170 L HA -0.175 4.182 4.340 0.029 0.000 0.212 170 L C 1.333 178.186 176.870 -0.029 0.000 1.103 170 L CA 1.090 55.889 54.840 -0.068 0.000 0.769 170 L CB -0.474 41.571 42.059 -0.023 0.000 0.908 170 L HN 0.323 nan 8.230 nan 0.000 0.438 171 N N -0.132 118.556 118.700 -0.020 0.000 2.235 171 N HA 0.013 4.770 4.740 0.029 0.000 0.209 171 N C 0.294 175.801 175.510 -0.005 0.000 1.122 171 N CA 0.105 53.150 53.050 -0.007 0.000 0.845 171 N CB 0.164 38.648 38.487 -0.004 0.000 1.004 171 N HN 0.229 nan 8.380 nan 0.000 0.499 172 K N 2.409 122.805 120.400 -0.007 0.000 2.472 172 K HA 0.059 4.396 4.320 0.029 0.000 0.280 172 K C -2.388 174.227 176.600 0.024 0.000 1.028 172 K CA -1.024 55.272 56.287 0.015 0.000 1.045 172 K CB 0.426 32.952 32.500 0.042 0.000 0.902 172 K HN -0.124 nan 8.250 nan 0.000 0.478 173 P HA 0.006 nan 4.420 nan 0.000 0.263 173 P C 0.024 177.338 177.300 0.023 0.000 1.195 173 P CA 0.748 63.858 63.100 0.018 0.000 0.762 173 P CB 0.659 32.368 31.700 0.016 0.000 0.799 174 G N 2.407 111.214 108.800 0.012 0.000 2.160 174 G HA2 -0.278 3.699 3.960 0.029 0.000 0.251 174 G HA3 -0.278 3.699 3.960 0.029 0.000 0.251 174 G C -0.017 174.887 174.900 0.007 0.000 1.008 174 G CA -0.317 44.785 45.100 0.003 0.000 0.724 174 G HN 0.620 nan 8.290 nan 0.000 0.514 175 L N 0.061 121.302 121.223 0.030 0.000 2.601 175 L HA 0.371 4.728 4.340 0.029 0.000 0.277 175 L C 1.464 178.330 176.870 -0.006 0.000 1.219 175 L CA 1.748 56.629 54.840 0.068 0.000 0.915 175 L CB 0.501 42.600 42.059 0.066 0.000 1.160 175 L HN 0.296 nan 8.230 nan 0.000 0.494 176 K N 3.560 123.922 120.400 -0.063 0.000 2.214 176 K HA 0.100 4.437 4.320 0.029 0.000 0.201 176 K C -0.624 175.680 176.600 -0.493 0.000 1.049 176 K CA 0.317 56.391 56.287 -0.356 0.000 0.978 176 K CB 0.276 32.438 32.500 -0.562 0.000 0.842 176 K HN 0.592 nan 8.250 nan 0.000 0.474 177 Y N 1.433 121.834 120.300 0.168 0.000 2.391 177 Y HA 0.351 4.917 4.550 0.027 0.000 0.341 177 Y C -0.597 175.517 175.900 0.356 0.000 0.965 177 Y CA -1.240 56.972 58.100 0.186 0.000 1.067 177 Y CB 1.521 40.042 38.460 0.102 0.000 1.199 177 Y HN -0.237 nan 8.280 nan 0.000 0.450 178 K N 3.980 124.591 120.400 0.352 0.000 2.258 178 K HA 0.281 4.618 4.320 0.029 0.000 0.264 178 K C -2.524 174.245 176.600 0.283 0.000 1.007 178 K CA -1.629 54.784 56.287 0.210 0.000 0.941 178 K CB 0.115 32.662 32.500 0.079 0.000 0.966 178 K HN 0.300 nan 8.250 nan 0.000 0.480 179 P HA -0.033 nan 4.420 nan 0.000 0.268 179 P C -0.464 176.871 177.300 0.058 0.000 1.205 179 P CA 0.161 63.294 63.100 0.054 0.000 0.771 179 P CB 0.955 32.464 31.700 -0.318 0.000 0.858 180 A N 2.936 125.817 122.820 0.103 0.000 1.984 180 A HA 0.183 4.521 4.320 0.029 0.000 0.214 180 A C 0.642 178.236 177.584 0.018 0.000 1.173 180 A CA 1.240 53.313 52.037 0.060 0.000 0.673 180 A CB -0.011 19.040 19.000 0.085 0.000 0.830 180 A HN 0.422 nan 8.150 nan 0.000 0.453 181 V N -0.031 119.888 119.914 0.009 0.000 2.888 181 V HA 0.287 4.424 4.120 0.029 0.000 0.309 181 V C -1.013 175.046 176.094 -0.057 0.000 1.114 181 V CA -0.923 61.370 62.300 -0.012 0.000 0.940 181 V CB 1.966 33.803 31.823 0.023 0.000 1.021 181 V HN 0.497 nan 8.190 nan 0.000 0.426 182 N N 2.687 121.352 118.700 -0.058 0.000 2.443 182 N HA 0.375 5.132 4.740 0.029 0.000 0.269 182 N C -0.833 174.666 175.510 -0.019 0.000 0.985 182 N CA -0.429 52.580 53.050 -0.067 0.000 0.921 182 N CB 1.458 39.918 38.487 -0.046 0.000 1.195 182 N HN 0.791 nan 8.380 nan 0.000 0.492 183 Q N 5.694 125.493 119.800 -0.001 0.000 2.340 183 Q HA 0.408 4.766 4.340 0.029 0.000 0.259 183 Q C -0.862 175.190 176.000 0.087 0.000 0.964 183 Q CA -0.564 55.280 55.803 0.069 0.000 0.900 183 Q CB 0.649 29.452 28.738 0.108 0.000 1.228 183 Q HN 0.667 nan 8.270 nan 0.000 0.449 184 I N -0.404 120.150 120.570 -0.028 0.000 2.969 184 I HA 0.553 4.740 4.170 0.029 0.000 0.307 184 I C -0.634 175.013 176.117 -0.783 0.000 1.149 184 I CA -1.259 59.891 61.300 -0.250 0.000 1.008 184 I CB 2.064 39.984 38.000 -0.134 0.000 1.232 184 I HN 0.493 nan 8.210 nan 0.000 0.435 185 E N 2.325 121.785 120.200 -1.233 0.000 2.376 185 E HA 0.278 4.645 4.350 0.029 0.000 0.266 185 E C -1.484 174.794 176.600 -0.537 0.000 1.009 185 E CA -0.101 55.626 56.400 -1.121 0.000 0.902 185 E CB 0.959 30.259 29.700 -0.666 0.000 0.972 185 E HN 0.728 nan 8.360 nan 0.000 0.439 186 C N 6.942 126.018 119.300 -0.374 0.000 2.989 186 C HA 0.481 4.958 4.460 0.029 0.000 0.397 186 C C -1.475 173.433 174.990 -0.137 0.000 1.022 186 C CA -0.343 58.483 59.018 -0.320 0.000 1.232 186 C CB 0.295 27.912 27.740 -0.206 0.000 1.638 186 C HN 0.992 nan 8.230 nan 0.000 0.534 187 H N 2.423 121.567 119.070 0.125 0.000 2.917 187 H HA 0.358 4.931 4.556 0.029 0.000 0.299 187 H C -2.852 172.637 175.328 0.270 0.000 1.418 187 H CA -1.134 55.041 56.048 0.211 0.000 1.138 187 H CB 0.630 30.486 29.762 0.157 0.000 1.830 187 H HN 0.105 nan 8.280 nan 0.000 0.514 188 P HA -0.111 nan 4.420 nan 0.000 0.223 188 P C 0.556 178.102 177.300 0.410 0.000 1.144 188 P CA 1.305 64.552 63.100 0.245 0.000 0.783 188 P CB -0.111 31.555 31.700 -0.056 0.000 0.771 189 Y N -1.885 118.712 120.300 0.494 0.000 2.511 189 Y HA 0.310 4.877 4.550 0.028 0.000 0.279 189 Y C 1.060 177.207 175.900 0.410 0.000 1.157 189 Y CA -0.485 57.889 58.100 0.457 0.000 1.300 189 Y CB -0.310 38.440 38.460 0.483 0.000 1.052 189 Y HN -0.116 nan 8.280 nan 0.000 0.529 190 L N 0.415 121.834 121.223 0.328 0.000 2.457 190 L HA 0.279 4.637 4.340 0.029 0.000 0.259 190 L C 0.891 177.704 176.870 -0.095 0.000 1.377 190 L CA 0.064 54.900 54.840 -0.007 0.000 0.887 190 L CB 0.300 42.207 42.059 -0.253 0.000 1.085 190 L HN 0.065 nan 8.230 nan 0.000 0.509 191 T N -2.080 112.493 114.554 0.031 0.000 3.043 191 T HA 0.014 4.381 4.350 0.029 0.000 0.263 191 T C 0.678 175.349 174.700 -0.048 0.000 1.094 191 T CA 0.505 62.628 62.100 0.039 0.000 1.127 191 T CB -0.115 68.821 68.868 0.113 0.000 0.905 191 T HN 0.525 nan 8.240 nan 0.000 0.490 192 Q N 0.514 120.273 119.800 -0.069 0.000 2.487 192 Q HA -0.208 4.149 4.340 0.029 0.000 0.279 192 Q C 0.746 176.688 176.000 -0.097 0.000 1.228 192 Q CA 0.976 56.723 55.803 -0.093 0.000 0.873 192 Q CB -1.794 26.878 28.738 -0.110 0.000 1.260 192 Q HN 0.779 nan 8.270 nan 0.000 0.471 193 E N 0.656 120.797 120.200 -0.100 0.000 2.077 193 E HA -0.222 4.146 4.350 0.029 0.000 0.193 193 E C 1.890 178.413 176.600 -0.128 0.000 0.989 193 E CA 1.699 58.038 56.400 -0.101 0.000 0.800 193 E CB -0.077 29.571 29.700 -0.087 0.000 0.746 193 E HN 0.712 nan 8.360 nan 0.000 0.452 194 K N 1.046 121.311 120.400 -0.226 0.000 2.002 194 K HA -0.158 4.179 4.320 0.029 0.000 0.209 194 K C 2.276 178.775 176.600 -0.167 0.000 1.048 194 K CA 1.240 57.289 56.287 -0.396 0.000 0.930 194 K CB -0.364 31.567 32.500 -0.948 0.000 0.714 194 K HN 0.029 nan 8.250 nan 0.000 0.438 195 L N 1.562 122.753 121.223 -0.053 0.000 2.109 195 L HA 0.048 4.405 4.340 0.029 0.000 0.207 195 L C 2.201 179.154 176.870 0.138 0.000 1.086 195 L CA 1.262 56.195 54.840 0.154 0.000 0.760 195 L CB -0.176 41.968 42.059 0.143 0.000 0.910 195 L HN 0.270 nan 8.230 nan 0.000 0.437 196 I N -0.906 119.682 120.570 0.029 0.000 2.252 196 I HA -0.263 3.924 4.170 0.029 0.000 0.245 196 I C 2.538 178.666 176.117 0.019 0.000 1.102 196 I CA 1.133 62.437 61.300 0.005 0.000 1.385 196 I CB -0.411 37.556 38.000 -0.054 0.000 1.064 196 I HN 0.417 nan 8.210 nan 0.000 0.414 197 Q N 0.337 120.150 119.800 0.021 0.000 2.124 197 Q HA -0.264 4.093 4.340 0.029 0.000 0.202 197 Q C 2.195 178.245 176.000 0.084 0.000 0.977 197 Q CA 1.881 57.701 55.803 0.028 0.000 0.850 197 Q CB -0.319 28.428 28.738 0.016 0.000 0.901 197 Q HN 0.537 nan 8.270 nan 0.000 0.429 198 Y N 0.389 120.714 120.300 0.042 0.000 2.097 198 Y HA -0.277 4.290 4.550 0.027 0.000 0.282 198 Y C 2.508 178.435 175.900 0.045 0.000 1.152 198 Y CA 1.767 59.912 58.100 0.074 0.000 1.136 198 Y CB -0.709 37.843 38.460 0.153 0.000 0.975 198 Y HN 0.198 nan 8.280 nan 0.000 0.498 199 C N 0.583 119.888 119.300 0.008 0.000 2.436 199 C HA -0.231 4.247 4.460 0.029 0.000 0.277 199 C C 2.642 177.540 174.990 -0.153 0.000 1.241 199 C CA 1.560 60.507 59.018 -0.118 0.000 1.721 199 C CB -1.235 26.511 27.740 0.010 0.000 2.043 199 C HN 0.632 nan 8.230 nan 0.000 0.472 200 Q N 1.059 120.805 119.800 -0.089 0.000 2.135 200 Q HA -0.180 4.177 4.340 0.029 0.000 0.204 200 Q C 2.351 178.289 176.000 -0.103 0.000 0.981 200 Q CA 1.955 57.707 55.803 -0.084 0.000 0.856 200 Q CB -0.375 28.327 28.738 -0.060 0.000 0.902 200 Q HN 0.870 nan 8.270 nan 0.000 0.425 201 S N 0.583 116.210 115.700 -0.122 0.000 2.419 201 S HA -0.106 4.381 4.470 0.029 0.000 0.235 201 S C 1.601 176.107 174.600 -0.157 0.000 1.019 201 S CA 0.866 58.996 58.200 -0.117 0.000 0.982 201 S CB 0.041 63.186 63.200 -0.091 0.000 0.789 201 S HN 0.128 nan 8.310 nan 0.000 0.490 202 K N 0.671 120.930 120.400 -0.235 0.000 2.374 202 K HA 0.300 4.637 4.320 0.029 0.000 0.196 202 K C 1.352 177.870 176.600 -0.138 0.000 1.023 202 K CA 0.579 56.732 56.287 -0.224 0.000 1.103 202 K CB -0.195 32.088 32.500 -0.362 0.000 0.848 202 K HN 0.603 nan 8.250 nan 0.000 0.528 203 G N 1.879 110.613 108.800 -0.109 0.000 2.136 203 G HA2 -0.252 3.725 3.960 0.029 0.000 0.242 203 G HA3 -0.252 3.725 3.960 0.029 0.000 0.242 203 G C 0.051 174.912 174.900 -0.065 0.000 0.989 203 G CA -0.096 44.961 45.100 -0.071 0.000 0.682 203 G HN 0.289 nan 8.290 nan 0.000 0.522 204 I N 1.248 121.767 120.570 -0.085 0.000 2.304 204 I HA 0.350 4.537 4.170 0.029 0.000 0.291 204 I C 0.839 176.920 176.117 -0.059 0.000 1.018 204 I CA -0.956 60.301 61.300 -0.072 0.000 1.260 204 I CB 1.555 39.500 38.000 -0.092 0.000 1.390 204 I HN -0.112 nan 8.210 nan 0.000 0.475 205 V N 7.662 127.549 119.914 -0.045 0.000 2.614 205 V HA 0.147 4.284 4.120 0.029 0.000 0.291 205 V C 0.287 176.359 176.094 -0.037 0.000 1.049 205 V CA -0.375 61.899 62.300 -0.044 0.000 1.038 205 V CB 1.547 33.342 31.823 -0.046 0.000 0.980 205 V HN 0.371 nan 8.190 nan 0.000 0.481 206 V N 4.220 124.110 119.914 -0.039 0.000 2.435 206 V HA 0.401 4.538 4.120 0.029 0.000 0.290 206 V C 0.278 176.360 176.094 -0.021 0.000 1.030 206 V CA -0.337 61.944 62.300 -0.032 0.000 0.881 206 V CB 1.964 33.761 31.823 -0.044 0.000 0.983 206 V HN 0.969 nan 8.190 nan 0.000 0.445 207 T N 4.287 118.846 114.554 0.009 0.000 2.771 207 T HA 0.627 4.995 4.350 0.029 0.000 0.281 207 T C 0.071 174.795 174.700 0.039 0.000 0.982 207 T CA -0.254 61.876 62.100 0.049 0.000 0.978 207 T CB 1.469 70.406 68.868 0.115 0.000 0.930 207 T HN 0.874 nan 8.240 nan 0.000 0.447 208 A N 3.777 126.616 122.820 0.030 0.000 2.269 208 A HA 0.641 4.978 4.320 0.029 0.000 0.302 208 A C -0.418 177.244 177.584 0.131 0.000 1.266 208 A CA -0.667 51.375 52.037 0.008 0.000 0.894 208 A CB -0.170 18.815 19.000 -0.024 0.000 1.147 208 A HN 0.810 nan 8.150 nan 0.000 0.537 209 Y N 0.997 121.357 120.300 0.100 0.000 2.545 209 Y HA 0.595 5.161 4.550 0.027 0.000 0.324 209 Y C 0.593 176.622 175.900 0.215 0.000 1.220 209 Y CA -1.595 56.599 58.100 0.156 0.000 1.290 209 Y CB 0.203 38.762 38.460 0.164 0.000 1.355 209 Y HN 0.762 nan 8.280 nan 0.000 0.516 210 S N 1.137 117.202 115.700 0.608 0.000 3.491 210 S HA -0.130 4.358 4.470 0.029 0.000 0.371 210 S C -1.781 173.044 174.600 0.374 0.000 0.980 210 S CA 0.707 59.197 58.200 0.485 0.000 1.204 210 S CB -1.362 62.206 63.200 0.613 0.000 0.915 210 S HN 0.839 nan 8.310 nan 0.000 0.482 211 P HA -0.002 nan 4.420 nan 0.000 0.226 211 P C 0.901 178.309 177.300 0.179 0.000 1.153 211 P CA 0.739 63.983 63.100 0.240 0.000 0.777 211 P CB -0.004 31.800 31.700 0.174 0.000 0.794 212 L N -1.674 119.628 121.223 0.132 0.000 2.628 212 L HA 0.373 4.730 4.340 0.029 0.000 0.229 212 L C 1.370 178.257 176.870 0.029 0.000 1.137 212 L CA 0.424 55.301 54.840 0.062 0.000 0.909 212 L CB -0.836 41.255 42.059 0.052 0.000 1.137 212 L HN 0.032 nan 8.230 nan 0.000 0.470 213 G N 0.208 109.038 108.800 0.049 0.000 2.160 213 G HA2 -0.346 3.631 3.960 0.029 0.000 0.251 213 G HA3 -0.346 3.631 3.960 0.029 0.000 0.251 213 G C 0.514 175.528 174.900 0.190 0.000 1.008 213 G CA 0.425 45.584 45.100 0.097 0.000 0.724 213 G HN 0.345 nan 8.290 nan 0.000 0.514 214 S N -0.627 115.153 115.700 0.133 0.000 3.524 214 S HA -0.147 4.340 4.470 0.029 0.000 0.377 214 S C 0.202 174.792 174.600 -0.018 0.000 0.949 214 S CA 1.046 59.275 58.200 0.050 0.000 1.264 214 S CB -0.312 62.961 63.200 0.121 0.000 0.918 214 S HN 0.646 nan 8.310 nan 0.000 0.517 215 P HA -0.116 nan 4.420 nan 0.000 0.219 215 P C 0.894 178.124 177.300 -0.117 0.000 1.146 215 P CA 1.663 64.739 63.100 -0.040 0.000 0.808 215 P CB -0.169 31.509 31.700 -0.035 0.000 0.779 216 D N -0.292 119.991 120.400 -0.196 0.000 2.328 216 D HA -0.056 4.601 4.640 0.029 0.000 0.221 216 D C 0.630 176.669 176.300 -0.435 0.000 1.072 216 D CA -0.297 53.539 54.000 -0.274 0.000 0.850 216 D CB -0.743 39.896 40.800 -0.269 0.000 0.922 216 D HN 0.244 nan 8.370 nan 0.000 0.516 217 R N 1.126 121.322 120.500 -0.507 0.000 2.537 217 R HA 0.054 4.411 4.340 0.029 0.000 0.281 217 R C -1.629 174.231 176.300 -0.733 0.000 0.988 217 R CA -0.640 54.959 56.100 -0.834 0.000 1.077 217 R CB -0.343 29.434 30.300 -0.871 0.000 0.932 217 R HN -0.084 nan 8.270 nan 0.000 0.409 218 P HA -0.087 nan 4.420 nan 0.000 0.233 218 P C 0.046 177.298 177.300 -0.081 0.000 1.167 218 P CA 0.788 63.718 63.100 -0.283 0.000 0.770 218 P CB -0.066 31.581 31.700 -0.088 0.000 0.837 219 W N -0.845 120.505 121.300 0.082 0.000 3.223 219 W HA 0.689 5.366 4.660 0.030 0.000 0.389 219 W C 0.006 176.590 176.519 0.109 0.000 1.118 219 W CA -1.174 56.224 57.345 0.089 0.000 1.902 219 W CB -1.175 28.344 29.460 0.099 0.000 1.094 219 W HN -0.141 nan 8.180 nan 0.000 0.666 220 A N 2.490 125.341 122.820 0.052 0.000 2.531 220 A HA 0.351 4.688 4.320 0.029 0.000 0.236 220 A C 0.401 178.077 177.584 0.153 0.000 1.062 220 A CA 0.146 52.259 52.037 0.126 0.000 0.760 220 A CB 0.302 19.317 19.000 0.025 0.000 0.995 220 A HN 0.281 nan 8.150 nan 0.000 0.501 221 K N 3.015 123.524 120.400 0.182 0.000 2.318 221 K HA 0.370 4.707 4.320 0.029 0.000 0.249 221 K C -2.125 174.528 176.600 0.087 0.000 0.942 221 K CA -1.829 54.538 56.287 0.133 0.000 0.808 221 K CB 2.109 34.703 32.500 0.157 0.000 1.189 221 K HN 0.419 nan 8.250 nan 0.000 0.428 222 P HA -0.207 nan 4.420 nan 0.000 0.218 222 P C 0.700 178.002 177.300 0.004 0.000 1.148 222 P CA 1.446 64.559 63.100 0.021 0.000 0.822 222 P CB 0.367 32.076 31.700 0.016 0.000 0.784 223 E N -0.230 119.979 120.200 0.015 0.000 2.502 223 E HA -0.011 4.356 4.350 0.029 0.000 0.194 223 E C -0.169 176.403 176.600 -0.046 0.000 1.062 223 E CA 0.173 56.566 56.400 -0.012 0.000 0.867 223 E CB -0.653 29.052 29.700 0.008 0.000 0.888 223 E HN 0.188 nan 8.360 nan 0.000 0.510 224 D N 4.073 124.459 120.400 -0.024 0.000 2.399 224 D HA 0.147 4.804 4.640 0.029 0.000 0.241 224 D C -1.897 174.210 176.300 -0.322 0.000 1.133 224 D CA -1.383 52.546 54.000 -0.117 0.000 0.890 224 D CB 0.537 41.385 40.800 0.079 0.000 1.201 224 D HN 0.112 nan 8.370 nan 0.000 0.432 225 P HA 0.039 nan 4.420 nan 0.000 0.270 225 P C -0.638 176.439 177.300 -0.372 0.000 1.223 225 P CA -0.334 62.418 63.100 -0.581 0.000 0.785 225 P CB 0.699 31.793 31.700 -1.009 0.000 0.923 226 S N 1.543 117.184 115.700 -0.099 0.000 2.774 226 S HA 0.263 4.750 4.470 0.029 0.000 0.297 226 S C 1.136 175.749 174.600 0.022 0.000 1.143 226 S CA -0.756 57.420 58.200 -0.041 0.000 1.090 226 S CB -0.169 62.998 63.200 -0.055 0.000 1.019 226 S HN 0.301 nan 8.310 nan 0.000 0.482 227 L N 4.265 125.451 121.223 -0.061 0.000 2.012 227 L HA -0.111 4.246 4.340 0.029 0.000 0.210 227 L C 2.091 178.893 176.870 -0.113 0.000 1.073 227 L CA 1.522 56.224 54.840 -0.230 0.000 0.748 227 L CB -0.369 41.486 42.059 -0.341 0.000 0.891 227 L HN 0.656 nan 8.230 nan 0.000 0.431 228 L N -0.753 120.428 121.223 -0.069 0.000 2.275 228 L HA -0.156 4.201 4.340 0.029 0.000 0.215 228 L C 1.689 178.535 176.870 -0.040 0.000 1.119 228 L CA 0.990 55.802 54.840 -0.046 0.000 0.790 228 L CB -0.203 41.838 42.059 -0.030 0.000 0.919 228 L HN 0.299 nan 8.230 nan 0.000 0.443 229 E N -1.391 118.785 120.200 -0.040 0.000 2.501 229 E HA 0.004 4.371 4.350 0.029 0.000 0.201 229 E C -0.051 176.523 176.600 -0.042 0.000 1.016 229 E CA -0.263 56.115 56.400 -0.037 0.000 0.920 229 E CB 0.353 30.031 29.700 -0.036 0.000 1.023 229 E HN 0.171 nan 8.360 nan 0.000 0.474 230 D N 1.712 122.086 120.400 -0.044 0.000 2.358 230 D HA 0.017 4.674 4.640 0.029 0.000 0.258 230 D C -1.734 174.523 176.300 -0.071 0.000 1.223 230 D CA -2.132 51.834 54.000 -0.057 0.000 0.886 230 D CB 1.374 42.146 40.800 -0.048 0.000 1.120 230 D HN -0.107 nan 8.370 nan 0.000 0.482 231 P HA -0.061 nan 4.420 nan 0.000 0.222 231 P C 1.097 178.365 177.300 -0.053 0.000 1.147 231 P CA 0.940 64.006 63.100 -0.056 0.000 0.790 231 P CB 0.313 31.980 31.700 -0.056 0.000 0.780 232 R N -0.763 119.679 120.500 -0.096 0.000 2.073 232 R HA 0.022 4.380 4.340 0.029 0.000 0.229 232 R C 2.247 178.567 176.300 0.033 0.000 1.120 232 R CA 1.109 57.173 56.100 -0.061 0.000 0.967 232 R CB -0.718 29.441 30.300 -0.237 0.000 0.862 232 R HN 0.247 nan 8.270 nan 0.000 0.436 233 I N 0.821 121.391 120.570 0.001 0.000 2.406 233 I HA -0.188 3.999 4.170 0.029 0.000 0.249 233 I C 1.975 178.104 176.117 0.020 0.000 1.122 233 I CA 1.082 62.408 61.300 0.043 0.000 1.431 233 I CB -0.252 37.746 38.000 -0.004 0.000 1.087 233 I HN 0.076 nan 8.210 nan 0.000 0.424 234 K N 1.338 121.734 120.400 -0.006 0.000 2.074 234 K HA -0.217 4.120 4.320 0.029 0.000 0.209 234 K C 2.263 178.866 176.600 0.005 0.000 1.048 234 K CA 1.797 58.080 56.287 -0.007 0.000 0.926 234 K CB -0.315 32.174 32.500 -0.019 0.000 0.713 234 K HN 0.345 nan 8.250 nan 0.000 0.444 235 A N 1.118 123.944 122.820 0.010 0.000 1.930 235 A HA -0.119 4.218 4.320 0.029 0.000 0.217 235 A C 2.088 179.691 177.584 0.030 0.000 1.175 235 A CA 1.171 53.216 52.037 0.013 0.000 0.627 235 A CB -0.462 18.546 19.000 0.014 0.000 0.815 235 A HN 0.182 nan 8.150 nan 0.000 0.443 236 I N -0.253 120.354 120.570 0.063 0.000 2.252 236 I HA -0.267 3.920 4.170 0.029 0.000 0.245 236 I C 2.969 179.185 176.117 0.165 0.000 1.102 236 I CA 0.961 62.331 61.300 0.117 0.000 1.385 236 I CB -0.293 37.787 38.000 0.133 0.000 1.064 236 I HN 0.352 nan 8.210 nan 0.000 0.414 237 A N 0.777 123.651 122.820 0.091 0.000 1.883 237 A HA -0.244 4.093 4.320 0.029 0.000 0.217 237 A C 2.531 180.128 177.584 0.022 0.000 1.186 237 A CA 2.135 54.201 52.037 0.049 0.000 0.624 237 A CB -0.948 18.052 19.000 -0.000 0.000 0.822 237 A HN 0.444 nan 8.150 nan 0.000 0.444 238 A N -0.367 122.455 122.820 0.004 0.000 1.933 238 A HA -0.159 4.178 4.320 0.029 0.000 0.218 238 A C 2.127 179.689 177.584 -0.038 0.000 1.175 238 A CA 1.993 54.018 52.037 -0.020 0.000 0.628 238 A CB -0.458 18.530 19.000 -0.020 0.000 0.814 238 A HN 0.588 nan 8.150 nan 0.000 0.444 239 K N -1.090 119.279 120.400 -0.052 0.000 2.147 239 K HA -0.192 4.145 4.320 0.029 0.000 0.205 239 K C 1.357 177.826 176.600 -0.219 0.000 1.049 239 K CA 1.537 57.737 56.287 -0.144 0.000 0.936 239 K CB -0.245 32.142 32.500 -0.189 0.000 0.722 239 K HN 0.654 nan 8.250 nan 0.000 0.446 240 H N -0.234 118.810 119.070 -0.042 0.000 2.539 240 H HA 0.028 4.602 4.556 0.029 0.000 0.269 240 H C 0.196 175.431 175.328 -0.155 0.000 0.980 240 H CA 0.374 56.375 56.048 -0.079 0.000 1.152 240 H CB 0.137 29.844 29.762 -0.092 0.000 1.407 240 H HN 0.304 nan 8.280 nan 0.000 0.564 241 N N 1.428 120.103 118.700 -0.042 0.000 2.740 241 N HA -0.169 4.588 4.740 0.029 0.000 0.248 241 N C -0.923 174.504 175.510 -0.138 0.000 1.062 241 N CA 0.514 53.520 53.050 -0.073 0.000 0.704 241 N CB -0.419 38.035 38.487 -0.056 0.000 0.968 241 N HN 0.183 nan 8.380 nan 0.000 0.547 242 K N -0.765 119.528 120.400 -0.178 0.000 2.395 242 K HA 0.534 4.871 4.320 0.029 0.000 0.245 242 K C 0.378 176.892 176.600 -0.143 0.000 1.017 242 K CA -0.336 55.791 56.287 -0.267 0.000 0.852 242 K CB 0.741 32.880 32.500 -0.603 0.000 1.311 242 K HN 0.255 nan 8.250 nan 0.000 0.452 243 T N -2.161 112.326 114.554 -0.111 0.000 2.849 243 T HA 0.127 4.494 4.350 0.029 0.000 0.284 243 T C 1.227 175.905 174.700 -0.037 0.000 1.004 243 T CA -0.221 61.846 62.100 -0.054 0.000 1.021 243 T CB 0.552 69.403 68.868 -0.028 0.000 1.013 243 T HN 0.427 nan 8.240 nan 0.000 0.527 244 T N 1.395 115.937 114.554 -0.020 0.000 2.759 244 T HA -0.084 4.283 4.350 0.029 0.000 0.269 244 T C 2.366 177.069 174.700 0.006 0.000 1.042 244 T CA 1.465 63.560 62.100 -0.009 0.000 1.140 244 T CB -0.822 68.037 68.868 -0.016 0.000 0.864 244 T HN 0.809 nan 8.240 nan 0.000 0.455 245 A N 1.221 124.047 122.820 0.010 0.000 1.933 245 A HA -0.164 4.173 4.320 0.029 0.000 0.218 245 A C 2.284 179.898 177.584 0.050 0.000 1.175 245 A CA 1.506 53.560 52.037 0.030 0.000 0.628 245 A CB -0.591 18.428 19.000 0.031 0.000 0.814 245 A HN 0.544 nan 8.150 nan 0.000 0.444 246 Q N -0.665 119.161 119.800 0.044 0.000 2.079 246 Q HA -0.087 4.270 4.340 0.029 0.000 0.200 246 Q C 2.117 178.221 176.000 0.172 0.000 0.974 246 Q CA 1.531 57.382 55.803 0.080 0.000 0.840 246 Q CB -0.267 28.475 28.738 0.006 0.000 0.898 246 Q HN 0.489 nan 8.270 nan 0.000 0.430 247 V N 0.992 120.982 119.914 0.127 0.000 2.358 247 V HA -0.236 3.901 4.120 0.029 0.000 0.246 247 V C 2.079 178.247 176.094 0.123 0.000 1.047 247 V CA 1.446 63.844 62.300 0.163 0.000 1.035 247 V CB -0.387 31.488 31.823 0.086 0.000 0.658 247 V HN 0.355 nan 8.190 nan 0.000 0.452 248 L N -0.914 120.361 121.223 0.087 0.000 2.275 248 L HA -0.107 4.251 4.340 0.029 0.000 0.215 248 L C 2.170 179.130 176.870 0.149 0.000 1.119 248 L CA 1.304 56.212 54.840 0.113 0.000 0.790 248 L CB -0.332 41.768 42.059 0.070 0.000 0.919 248 L HN 0.301 nan 8.230 nan 0.000 0.443 249 I N -0.916 119.712 120.570 0.097 0.000 2.400 249 I HA -0.168 4.019 4.170 0.029 0.000 0.248 249 I C 2.668 178.768 176.117 -0.027 0.000 1.109 249 I CA 0.476 61.800 61.300 0.041 0.000 1.425 249 I CB -0.074 37.934 38.000 0.014 0.000 1.094 249 I HN 0.114 nan 8.210 nan 0.000 0.425 250 R N 1.092 121.571 120.500 -0.035 0.000 2.120 250 R HA -0.204 4.153 4.340 0.029 0.000 0.234 250 R C 2.135 178.381 176.300 -0.091 0.000 1.123 250 R CA 1.402 57.393 56.100 -0.181 0.000 0.975 250 R CB -0.794 29.308 30.300 -0.331 0.000 0.866 250 R HN 0.262 nan 8.270 nan 0.000 0.446 251 F N 2.408 122.284 119.950 -0.123 0.000 2.043 251 F HA -0.103 4.441 4.527 0.029 0.000 0.297 251 F C -1.003 174.740 175.800 -0.095 0.000 1.121 251 F CA 1.402 59.344 58.000 -0.097 0.000 1.199 251 F CB -1.203 37.769 39.000 -0.047 0.000 0.968 251 F HN 0.088 nan 8.300 nan 0.000 0.478 252 P HA -0.195 nan 4.420 nan 0.000 0.218 252 P C 2.005 179.155 177.300 -0.251 0.000 1.149 252 P CA 1.997 64.876 63.100 -0.368 0.000 0.817 252 P CB -0.406 31.172 31.700 -0.204 0.000 0.785 253 M N -0.561 118.918 119.600 -0.201 0.000 2.144 253 M HA -0.193 4.304 4.480 0.029 0.000 0.260 253 M C 2.165 178.351 176.300 -0.189 0.000 1.067 253 M CA 1.860 57.041 55.300 -0.199 0.000 1.095 253 M CB -0.857 31.580 32.600 -0.272 0.000 1.365 253 M HN -0.006 nan 8.290 nan 0.000 0.406 254 Q N -0.407 119.274 119.800 -0.199 0.000 2.444 254 Q HA 0.011 4.368 4.340 0.029 0.000 0.206 254 Q C 1.110 177.014 176.000 -0.159 0.000 0.948 254 Q CA 0.341 56.046 55.803 -0.164 0.000 0.946 254 Q CB 0.219 28.871 28.738 -0.143 0.000 1.027 254 Q HN 0.506 nan 8.270 nan 0.000 0.513 255 R N 0.448 120.823 120.500 -0.208 0.000 2.359 255 R HA 0.123 4.480 4.340 0.029 0.000 0.231 255 R C -0.121 176.088 176.300 -0.151 0.000 0.913 255 R CA -0.112 55.868 56.100 -0.201 0.000 1.075 255 R CB 0.331 30.451 30.300 -0.300 0.000 1.087 255 R HN 0.145 nan 8.270 nan 0.000 0.515 256 N N 0.768 119.389 118.700 -0.131 0.000 2.776 256 N HA -0.153 4.605 4.740 0.029 0.000 0.249 256 N C -0.783 174.668 175.510 -0.098 0.000 1.111 256 N CA 0.890 53.880 53.050 -0.101 0.000 0.711 256 N CB -1.335 37.102 38.487 -0.082 0.000 1.065 256 N HN 0.248 nan 8.380 nan 0.000 0.556 257 L N -0.116 121.038 121.223 -0.116 0.000 2.344 257 L HA 0.580 4.937 4.340 0.029 0.000 0.272 257 L C 0.964 177.793 176.870 -0.068 0.000 1.035 257 L CA -1.065 53.718 54.840 -0.097 0.000 0.807 257 L CB 1.270 43.255 42.059 -0.123 0.000 1.237 257 L HN -0.268 nan 8.230 nan 0.000 0.442 258 V N 2.036 121.933 119.914 -0.029 0.000 2.607 258 V HA 0.364 4.501 4.120 0.029 0.000 0.289 258 V C 0.017 176.134 176.094 0.039 0.000 1.053 258 V CA -0.381 61.933 62.300 0.023 0.000 0.996 258 V CB 1.900 33.763 31.823 0.066 0.000 0.995 258 V HN 0.485 nan 8.190 nan 0.000 0.476 259 V N 6.346 126.289 119.914 0.047 0.000 2.789 259 V HA 0.648 4.785 4.120 0.029 0.000 0.311 259 V C -0.554 175.580 176.094 0.066 0.000 1.073 259 V CA -0.600 61.730 62.300 0.051 0.000 0.921 259 V CB 2.071 33.900 31.823 0.010 0.000 1.009 259 V HN 0.808 nan 8.190 nan 0.000 0.426 260 I N 4.165 124.794 120.570 0.098 0.000 2.925 260 I HA 0.544 4.731 4.170 0.029 0.000 0.296 260 I C -2.663 173.534 176.117 0.132 0.000 1.413 260 I CA -1.723 59.627 61.300 0.083 0.000 0.932 260 I CB 1.409 39.454 38.000 0.074 0.000 1.873 260 I HN 0.374 nan 8.210 nan 0.000 0.619 261 P HA 0.043 nan 4.420 nan 0.000 0.271 261 P C -0.705 176.663 177.300 0.113 0.000 1.216 261 P CA 0.013 63.196 63.100 0.137 0.000 0.776 261 P CB 1.341 33.126 31.700 0.142 0.000 0.881 262 K N 2.077 122.522 120.400 0.076 0.000 2.156 262 K HA 0.467 4.804 4.320 0.029 0.000 0.271 262 K C -0.937 175.662 176.600 -0.003 0.000 0.995 262 K CA -0.373 55.927 56.287 0.022 0.000 0.890 262 K CB 0.990 33.484 32.500 -0.009 0.000 1.073 262 K HN 0.480 nan 8.250 nan 0.000 0.454 263 S N 2.036 117.720 115.700 -0.028 0.000 2.550 263 S HA 0.357 4.844 4.470 0.029 0.000 0.270 263 S C -0.211 174.353 174.600 -0.061 0.000 1.145 263 S CA -0.512 57.665 58.200 -0.039 0.000 0.852 263 S CB 1.238 64.433 63.200 -0.009 0.000 1.119 263 S HN 0.431 nan 8.310 nan 0.000 0.465 264 V N 0.619 120.498 119.914 -0.058 0.000 3.427 264 V HA 0.447 4.584 4.120 0.029 0.000 0.305 264 V C 0.255 176.324 176.094 -0.042 0.000 1.412 264 V CA -0.018 62.249 62.300 -0.055 0.000 1.086 264 V CB -0.031 31.760 31.823 -0.054 0.000 0.964 264 V HN 0.693 nan 8.190 nan 0.000 0.439 265 T N 3.705 118.240 114.554 -0.032 0.000 2.727 265 T HA 0.357 4.724 4.350 0.029 0.000 0.298 265 T C -1.716 172.979 174.700 -0.008 0.000 0.942 265 T CA -0.683 61.406 62.100 -0.018 0.000 0.997 265 T CB 1.507 70.368 68.868 -0.013 0.000 0.917 265 T HN 0.228 nan 8.240 nan 0.000 0.487 266 P HA -0.117 nan 4.420 nan 0.000 0.216 266 P C 1.157 178.470 177.300 0.022 0.000 1.150 266 P CA 0.999 64.099 63.100 0.000 0.000 0.843 266 P CB 0.258 31.957 31.700 -0.002 0.000 0.787 267 E N -0.619 119.595 120.200 0.022 0.000 2.106 267 E HA -0.126 4.241 4.350 0.029 0.000 0.192 267 E C 2.040 178.671 176.600 0.053 0.000 0.984 267 E CA 1.048 57.469 56.400 0.034 0.000 0.806 267 E CB -0.560 29.154 29.700 0.023 0.000 0.750 267 E HN 0.252 nan 8.360 nan 0.000 0.458 268 R N 0.106 120.632 120.500 0.045 0.000 2.119 268 R HA 0.098 4.455 4.340 0.029 0.000 0.222 268 R C 2.292 178.655 176.300 0.106 0.000 1.088 268 R CA 0.755 56.891 56.100 0.061 0.000 0.984 268 R CB -0.257 30.066 30.300 0.038 0.000 0.884 268 R HN 0.170 nan 8.270 nan 0.000 0.447 269 I N 0.823 121.445 120.570 0.087 0.000 2.163 269 I HA -0.306 3.882 4.170 0.029 0.000 0.243 269 I C 2.584 178.877 176.117 0.293 0.000 1.085 269 I CA 1.460 62.839 61.300 0.132 0.000 1.347 269 I CB -0.392 37.602 38.000 -0.010 0.000 1.044 269 I HN 0.198 nan 8.210 nan 0.000 0.408 270 A N 0.265 123.205 122.820 0.200 0.000 1.877 270 A HA -0.272 4.065 4.320 0.029 0.000 0.216 270 A C 2.336 180.057 177.584 0.228 0.000 1.186 270 A CA 1.932 54.100 52.037 0.218 0.000 0.620 270 A CB -0.722 18.356 19.000 0.130 0.000 0.822 270 A HN 0.519 nan 8.150 nan 0.000 0.443 271 E N -0.010 120.286 120.200 0.161 0.000 2.085 271 E HA -0.264 4.103 4.350 0.029 0.000 0.194 271 E C 1.504 178.195 176.600 0.151 0.000 0.994 271 E CA 1.548 58.023 56.400 0.126 0.000 0.801 271 E CB -0.205 29.544 29.700 0.081 0.000 0.743 271 E HN 0.537 nan 8.360 nan 0.000 0.453 272 N N -0.281 118.537 118.700 0.197 0.000 2.381 272 N HA -0.128 4.629 4.740 0.029 0.000 0.182 272 N C 1.205 176.827 175.510 0.187 0.000 1.025 272 N CA 0.685 53.853 53.050 0.198 0.000 0.888 272 N CB -0.298 38.342 38.487 0.254 0.000 0.965 272 N HN 0.222 nan 8.380 nan 0.000 0.438 273 F N 1.208 121.201 119.950 0.072 0.000 2.664 273 F HA 0.160 4.704 4.527 0.028 0.000 0.296 273 F C 0.571 176.427 175.800 0.092 0.000 1.125 273 F CA 0.360 58.342 58.000 -0.030 0.000 1.444 273 F CB 0.282 39.220 39.000 -0.103 0.000 1.114 273 F HN -0.204 nan 8.300 nan 0.000 0.576 274 K N 1.120 121.613 120.400 0.155 0.000 2.751 274 K HA 0.183 4.520 4.320 0.029 0.000 0.252 274 K C 0.331 176.985 176.600 0.090 0.000 1.277 274 K CA 0.081 56.446 56.287 0.130 0.000 1.226 274 K CB 0.109 32.693 32.500 0.139 0.000 1.658 274 K HN 0.164 nan 8.250 nan 0.000 0.303 275 V N -2.772 117.114 119.914 -0.046 0.000 3.252 275 V HA 0.227 4.365 4.120 0.029 0.000 0.320 275 V C 0.413 176.275 176.094 -0.387 0.000 1.459 275 V CA -0.229 62.014 62.300 -0.094 0.000 1.095 275 V CB -0.634 31.026 31.823 -0.270 0.000 0.997 275 V HN 0.296 nan 8.190 nan 0.000 0.469 276 F N 2.185 122.066 119.950 -0.115 0.000 2.695 276 F HA 0.325 4.869 4.527 0.028 0.000 0.303 276 F C 1.287 177.048 175.800 -0.064 0.000 1.091 276 F CA 0.146 58.056 58.000 -0.151 0.000 1.300 276 F CB 0.495 39.384 39.000 -0.185 0.000 1.071 276 F HN 0.390 nan 8.300 nan 0.000 0.578 277 D N -0.409 120.093 120.400 0.170 0.000 2.462 277 D HA 0.137 4.794 4.640 0.029 0.000 0.221 277 D C -0.065 176.379 176.300 0.241 0.000 1.173 277 D CA -0.059 54.044 54.000 0.172 0.000 0.831 277 D CB -0.452 40.445 40.800 0.162 0.000 1.001 277 D HN 0.170 nan 8.370 nan 0.000 0.499 278 F N -0.972 118.961 119.950 -0.028 0.000 2.686 278 F HA 0.708 5.253 4.527 0.029 0.000 0.311 278 F C -1.738 174.011 175.800 -0.085 0.000 1.128 278 F CA -1.285 56.692 58.000 -0.039 0.000 0.946 278 F CB 1.232 40.208 39.000 -0.040 0.000 1.336 278 F HN -0.246 nan 8.300 nan 0.000 0.457 279 E N 2.688 122.748 120.200 -0.233 0.000 2.256 279 E HA 0.504 4.871 4.350 0.029 0.000 0.268 279 E C -1.336 175.121 176.600 -0.239 0.000 0.877 279 E CA -0.902 55.301 56.400 -0.329 0.000 0.757 279 E CB 2.851 32.481 29.700 -0.117 0.000 1.183 279 E HN 0.607 nan 8.360 nan 0.000 0.418 280 L N 2.310 123.337 121.223 -0.326 0.000 2.426 280 L HA 0.163 4.521 4.340 0.029 0.000 0.271 280 L C 0.877 177.747 176.870 0.000 0.000 1.169 280 L CA -0.241 54.513 54.840 -0.143 0.000 0.836 280 L CB 0.506 42.505 42.059 -0.099 0.000 1.112 280 L HN 0.606 nan 8.230 nan 0.000 0.465 281 S N 0.552 116.315 115.700 0.105 0.000 2.624 281 S HA 0.039 4.526 4.470 0.029 0.000 0.263 281 S C 1.226 175.851 174.600 0.041 0.000 1.287 281 S CA -0.086 58.159 58.200 0.075 0.000 0.990 281 S CB 1.463 64.718 63.200 0.091 0.000 0.950 281 S HN 0.694 nan 8.310 nan 0.000 0.561 282 S N 0.028 115.743 115.700 0.024 0.000 2.370 282 S HA -0.254 4.233 4.470 0.029 0.000 0.226 282 S C 1.960 176.569 174.600 0.015 0.000 1.033 282 S CA 1.856 60.064 58.200 0.014 0.000 1.011 282 S CB -0.829 62.374 63.200 0.006 0.000 0.852 282 S HN 0.827 nan 8.310 nan 0.000 0.457 283 Q N 0.138 119.949 119.800 0.018 0.000 2.079 283 Q HA -0.148 4.210 4.340 0.029 0.000 0.200 283 Q C 1.536 177.538 176.000 0.003 0.000 0.974 283 Q CA 1.863 57.672 55.803 0.009 0.000 0.840 283 Q CB -0.260 28.487 28.738 0.014 0.000 0.898 283 Q HN 0.536 nan 8.270 nan 0.000 0.430 284 D N -0.002 120.417 120.400 0.032 0.000 2.123 284 D HA -0.193 4.465 4.640 0.029 0.000 0.196 284 D C 1.911 178.195 176.300 -0.026 0.000 0.992 284 D CA 1.231 55.246 54.000 0.025 0.000 0.833 284 D CB -0.086 40.774 40.800 0.099 0.000 0.954 284 D HN 0.342 nan 8.370 nan 0.000 0.455 285 M N 0.324 119.939 119.600 0.027 0.000 2.086 285 M HA -0.097 4.400 4.480 0.029 0.000 0.261 285 M C 2.263 178.595 176.300 0.054 0.000 1.067 285 M CA 1.210 56.571 55.300 0.102 0.000 1.116 285 M CB -1.365 31.302 32.600 0.112 0.000 1.348 285 M HN -0.056 nan 8.290 nan 0.000 0.407 286 T N 0.493 115.047 114.554 -0.001 0.000 2.867 286 T HA -0.090 4.277 4.350 0.029 0.000 0.268 286 T C 1.836 176.462 174.700 -0.123 0.000 1.057 286 T CA 1.749 63.829 62.100 -0.032 0.000 1.136 286 T CB -0.241 68.614 68.868 -0.023 0.000 0.874 286 T HN 0.410 nan 8.240 nan 0.000 0.466 287 T N 2.306 116.756 114.554 -0.174 0.000 2.777 287 T HA 0.064 4.431 4.350 0.029 0.000 0.266 287 T C 1.953 176.199 174.700 -0.757 0.000 1.040 287 T CA 0.844 62.750 62.100 -0.324 0.000 1.141 287 T CB -0.381 68.374 68.868 -0.189 0.000 0.868 287 T HN 0.249 nan 8.240 nan 0.000 0.444 288 L N 0.442 121.290 121.223 -0.624 0.000 2.093 288 L HA -0.000 4.357 4.340 0.029 0.000 0.208 288 L C 2.402 178.934 176.870 -0.563 0.000 1.085 288 L CA 0.917 55.250 54.840 -0.845 0.000 0.755 288 L CB -0.580 40.842 42.059 -1.062 0.000 0.904 288 L HN 0.237 nan 8.230 nan 0.000 0.435 289 L N -0.419 120.681 121.223 -0.204 0.000 2.127 289 L HA -0.210 4.147 4.340 0.029 0.000 0.211 289 L C 2.784 179.628 176.870 -0.043 0.000 1.089 289 L CA 1.499 56.358 54.840 0.031 0.000 0.757 289 L CB -0.607 41.502 42.059 0.084 0.000 0.899 289 L HN 0.415 nan 8.230 nan 0.000 0.434 290 S N -1.160 114.429 115.700 -0.185 0.000 2.474 290 S HA -0.163 4.324 4.470 0.029 0.000 0.235 290 S C 1.649 176.322 174.600 0.122 0.000 0.997 290 S CA 0.518 58.678 58.200 -0.068 0.000 0.949 290 S CB -0.462 62.677 63.200 -0.102 0.000 0.766 290 S HN 0.393 nan 8.310 nan 0.000 0.517 291 Y N 2.051 122.401 120.300 0.084 0.000 2.578 291 Y HA 0.356 4.923 4.550 0.028 0.000 0.297 291 Y C 0.998 177.031 175.900 0.223 0.000 1.176 291 Y CA -1.486 56.705 58.100 0.151 0.000 1.315 291 Y CB -1.709 36.858 38.460 0.178 0.000 1.031 291 Y HN 0.343 nan 8.280 nan 0.000 0.524 292 N N 2.178 121.057 118.700 0.299 0.000 2.356 292 N HA -0.067 4.691 4.740 0.029 0.000 0.252 292 N C 0.641 176.277 175.510 0.209 0.000 1.241 292 N CA 0.354 53.562 53.050 0.263 0.000 0.861 292 N CB 0.387 38.971 38.487 0.161 0.000 1.075 292 N HN 0.388 nan 8.380 nan 0.000 0.461 293 R N 1.182 121.820 120.500 0.231 0.000 2.527 293 R HA 0.292 4.649 4.340 0.029 0.000 0.402 293 R C -0.438 175.978 176.300 0.193 0.000 0.933 293 R CA -0.627 55.563 56.100 0.151 0.000 1.171 293 R CB -0.418 29.906 30.300 0.040 0.000 1.612 293 R HN 0.411 nan 8.270 nan 0.000 0.546 294 N N 0.811 119.632 118.700 0.202 0.000 2.727 294 N HA -0.211 4.546 4.740 0.029 0.000 0.249 294 N C -1.334 174.308 175.510 0.221 0.000 1.048 294 N CA 1.298 54.441 53.050 0.154 0.000 0.714 294 N CB -1.046 37.500 38.487 0.099 0.000 0.959 294 N HN 0.507 nan 8.380 nan 0.000 0.544 295 W N 1.528 122.918 121.300 0.149 0.000 2.335 295 W HA 0.381 5.059 4.660 0.031 0.000 0.307 295 W C 0.074 176.747 176.519 0.256 0.000 1.117 295 W CA -0.653 56.807 57.345 0.192 0.000 1.228 295 W CB 0.653 30.238 29.460 0.208 0.000 1.240 295 W HN -0.037 nan 8.180 nan 0.000 0.468 296 R N 5.058 125.248 120.500 -0.517 0.000 2.387 296 R HA 0.293 4.650 4.340 0.029 0.000 0.314 296 R C 0.604 176.496 176.300 -0.681 0.000 0.958 296 R CA -0.646 55.169 56.100 -0.475 0.000 0.846 296 R CB 1.961 32.101 30.300 -0.267 0.000 1.147 296 R HN 0.488 nan 8.270 nan 0.000 0.447 297 V N 1.280 120.950 119.914 -0.407 0.000 2.358 297 V HA -0.166 3.972 4.120 0.029 0.000 0.246 297 V C 0.691 177.069 176.094 0.473 0.000 1.047 297 V CA 1.304 63.623 62.300 0.033 0.000 1.035 297 V CB 0.105 32.108 31.823 0.300 0.000 0.658 297 V HN 0.765 nan 8.190 nan 0.000 0.452 298 C N 1.351 120.925 119.300 0.456 0.000 2.258 298 C HA 0.801 5.278 4.460 0.029 0.000 0.321 298 C C 0.519 175.811 174.990 0.504 0.000 1.168 298 C CA -0.304 59.061 59.018 0.579 0.000 1.531 298 C CB -0.533 27.706 27.740 0.831 0.000 2.095 298 C HN 0.542 nan 8.230 nan 0.000 0.449 299 A N 3.597 126.569 122.820 0.254 0.000 3.024 299 A HA 0.372 4.709 4.320 0.029 0.000 0.251 299 A C -0.748 176.880 177.584 0.073 0.000 1.267 299 A CA -0.419 51.810 52.037 0.320 0.000 1.050 299 A CB -0.305 18.912 19.000 0.362 0.000 1.400 299 A HN 0.711 nan 8.150 nan 0.000 0.756 300 L N 1.168 122.339 121.223 -0.086 0.000 2.534 300 L HA 0.178 4.535 4.340 0.029 0.000 0.271 300 L C 1.423 178.215 176.870 -0.130 0.000 1.178 300 L CA 0.097 54.805 54.840 -0.220 0.000 0.907 300 L CB 0.511 42.419 42.059 -0.252 0.000 1.164 300 L HN 0.678 nan 8.230 nan 0.000 0.482 301 L N 3.774 124.903 121.223 -0.158 0.000 2.079 301 L HA -0.177 4.180 4.340 0.029 0.000 0.210 301 L C 2.387 179.172 176.870 -0.142 0.000 1.081 301 L CA 2.173 56.934 54.840 -0.131 0.000 0.752 301 L CB -0.463 41.531 42.059 -0.109 0.000 0.896 301 L HN 0.963 nan 8.230 nan 0.000 0.433 302 S N -2.780 112.838 115.700 -0.136 0.000 2.474 302 S HA -0.149 4.339 4.470 0.029 0.000 0.235 302 S C 1.710 176.236 174.600 -0.122 0.000 0.997 302 S CA 0.887 59.014 58.200 -0.123 0.000 0.949 302 S CB -1.309 61.817 63.200 -0.123 0.000 0.766 302 S HN 0.545 nan 8.310 nan 0.000 0.517 303 C N 2.417 121.651 119.300 -0.111 0.000 2.791 303 C HA 0.259 4.736 4.460 0.029 0.000 0.270 303 C C 2.714 177.621 174.990 -0.139 0.000 1.257 303 C CA 0.244 59.226 59.018 -0.060 0.000 1.699 303 C CB -1.350 26.412 27.740 0.035 0.000 1.904 303 C HN 0.834 nan 8.230 nan 0.000 0.603 304 T N -2.199 112.133 114.554 -0.370 0.000 3.072 304 T HA -0.065 4.302 4.350 0.029 0.000 0.266 304 T C 1.444 175.955 174.700 -0.316 0.000 1.127 304 T CA 1.346 62.968 62.100 -0.797 0.000 1.107 304 T CB -0.262 68.242 68.868 -0.607 0.000 0.910 304 T HN 0.377 nan 8.240 nan 0.000 0.513 305 S N 0.116 115.746 115.700 -0.117 0.000 2.575 305 S HA 0.112 4.599 4.470 0.029 0.000 0.215 305 S C 0.557 175.188 174.600 0.053 0.000 0.966 305 S CA -0.553 57.637 58.200 -0.017 0.000 0.911 305 S CB -0.409 62.763 63.200 -0.047 0.000 0.780 305 S HN 0.636 nan 8.310 nan 0.000 0.514 306 H N 3.152 122.222 119.070 0.001 0.000 2.897 306 H HA 0.026 4.596 4.556 0.024 0.000 0.347 306 H C 1.447 176.823 175.328 0.079 0.000 1.068 306 H CA 0.805 56.879 56.048 0.043 0.000 1.426 306 H CB 0.737 30.547 29.762 0.080 0.000 1.410 306 H HN 0.282 nan 8.280 nan 0.000 0.597 307 K N 3.146 123.588 120.400 0.071 0.000 2.103 307 K HA -0.148 4.189 4.320 0.029 0.000 0.207 307 K C 0.190 176.891 176.600 0.168 0.000 1.048 307 K CA 1.957 58.302 56.287 0.096 0.000 0.930 307 K CB 0.202 32.697 32.500 -0.009 0.000 0.716 307 K HN 0.443 nan 8.250 nan 0.000 0.444 308 D N 0.006 120.552 120.400 0.244 0.000 2.342 308 D HA -0.025 4.632 4.640 0.029 0.000 0.221 308 D C -0.421 175.853 176.300 -0.043 0.000 1.101 308 D CA -0.199 53.841 54.000 0.067 0.000 0.837 308 D CB -0.280 40.530 40.800 0.016 0.000 0.938 308 D HN 0.220 nan 8.370 nan 0.000 0.508 309 Y N 3.451 123.703 120.300 -0.080 0.000 2.721 309 Y HA -0.004 4.561 4.550 0.025 0.000 0.329 309 Y C -1.297 174.368 175.900 -0.393 0.000 1.211 309 Y CA -1.070 56.864 58.100 -0.277 0.000 1.512 309 Y CB 0.979 39.272 38.460 -0.279 0.000 1.249 309 Y HN -0.072 nan 8.280 nan 0.000 0.549 310 P HA -0.025 nan 4.420 nan 0.000 0.240 310 P C -0.060 176.885 177.300 -0.591 0.000 1.190 310 P CA 0.885 63.493 63.100 -0.819 0.000 0.781 310 P CB 0.246 31.394 31.700 -0.920 0.000 0.931 311 F N -1.034 118.471 119.950 -0.741 0.000 2.708 311 F HA 0.245 4.793 4.527 0.035 0.000 0.300 311 F C 1.915 177.737 175.800 0.037 0.000 1.118 311 F CA -0.732 57.103 58.000 -0.275 0.000 1.307 311 F CB -0.737 38.119 39.000 -0.239 0.000 0.986 311 F HN -0.029 nan 8.300 nan 0.000 0.522 312 H N -0.998 118.264 119.070 0.320 0.000 2.370 312 H HA 0.059 4.631 4.556 0.027 0.000 0.304 312 H C 0.901 176.345 175.328 0.195 0.000 1.055 312 H CA 0.476 56.691 56.048 0.278 0.000 1.373 312 H CB -0.035 29.863 29.762 0.226 0.000 1.423 312 H HN 0.002 nan 8.280 nan 0.000 0.533 313 E N 2.136 122.507 120.200 0.285 0.000 2.604 313 E HA -0.118 4.249 4.350 0.029 0.000 0.267 313 E C 1.438 178.183 176.600 0.241 0.000 0.970 313 E CA 0.200 56.727 56.400 0.211 0.000 0.956 313 E CB 0.549 30.337 29.700 0.146 0.000 0.939 313 E HN 0.369 nan 8.360 nan 0.000 0.465 314 E N 2.404 122.752 120.200 0.247 0.000 2.021 314 E HA -0.178 4.190 4.350 0.029 0.000 0.200 314 E C 0.361 177.191 176.600 0.382 0.000 1.015 314 E CA 1.396 57.965 56.400 0.283 0.000 0.824 314 E CB 0.038 29.926 29.700 0.313 0.000 0.762 314 E HN 0.334 nan 8.360 nan 0.000 0.454 315 F N 0.000 120.049 119.950 0.165 0.000 2.286 315 F HA 0.000 4.545 4.527 0.030 0.000 0.279 315 F CA 0.000 58.123 58.000 0.205 0.000 1.383 315 F CB 0.000 39.063 39.000 0.106 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574