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 2pk0_1_B DATA FIRST_RESID -4 DATA SEQUENCE ARKKYMEISL LTDIGQRRSN NQDFINQFEN KAGVPLIILA DGMGGHRAGN DATA SEQUENCE IASEMTVTDL GSDWAETDFS ELSEIRDWML VSIETENRKI YELGQSDDYK DATA SEQUENCE GMGTTIEAVA IVGDNIIFAH VGDSRIGIVR QGEYHLLTSD HSLVNELVKA DATA SEQUENCE GQLTEEEAAS HPQKNIITQS IGQANPVEPD LGVHLLEEGD YLVVNSDGLT DATA SEQUENCE NMLSNADIAT VLTQEKTLDD KNQDLITLAN HRGGLDNITV ALVYVES 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 -4 A HA 0.000 nan 4.320 nan 0.000 0.244 -4 A C 0.000 177.589 177.584 0.009 0.000 1.274 -4 A CA 0.000 52.044 52.037 0.011 0.000 0.836 -4 A CB 0.000 19.011 19.000 0.019 0.000 0.831 -3 R N 2.111 122.614 120.500 0.006 0.000 2.242 -3 R HA 0.335 4.683 4.340 0.013 0.000 0.334 -3 R C -0.402 175.901 176.300 0.005 0.000 1.071 -3 R CA -0.558 55.544 56.100 0.003 0.000 0.922 -3 R CB 0.732 31.030 30.300 -0.003 0.000 1.023 -3 R HN 0.432 nan 8.270 nan 0.000 0.458 -2 K N 3.598 124.004 120.400 0.009 0.000 2.368 -2 K HA 0.184 4.512 4.320 0.013 0.000 0.282 -2 K C 0.038 176.647 176.600 0.015 0.000 1.035 -2 K CA 0.159 56.456 56.287 0.017 0.000 0.973 -2 K CB 0.709 33.222 32.500 0.023 0.000 0.957 -2 K HN 0.351 nan 8.250 nan 0.000 0.474 -1 K N 2.207 122.617 120.400 0.016 0.000 2.469 -1 K HA 0.186 4.513 4.320 0.013 0.000 0.254 -1 K C -0.994 175.634 176.600 0.047 0.000 0.939 -1 K CA -0.948 55.343 56.287 0.007 0.000 0.812 -1 K CB 1.841 34.313 32.500 -0.046 0.000 1.301 -1 K HN 0.433 nan 8.250 nan 0.000 0.433 0 Y N 3.378 123.644 120.300 -0.057 0.000 2.452 0 Y HA 0.251 4.808 4.550 0.012 0.000 0.348 0 Y C -0.491 175.367 175.900 -0.069 0.000 0.985 0 Y CA -0.284 57.789 58.100 -0.045 0.000 1.214 0 Y CB 0.439 38.883 38.460 -0.028 0.000 1.136 0 Y HN 0.372 nan 8.280 nan 0.000 0.523 1 M N 6.335 125.555 119.600 -0.633 0.000 2.101 1 M HA 0.243 4.731 4.480 0.013 0.000 0.340 1 M C -0.481 175.394 176.300 -0.708 0.000 1.057 1 M CA -0.423 54.532 55.300 -0.576 0.000 0.984 1 M CB 1.526 33.967 32.600 -0.266 0.000 1.560 1 M HN 0.648 nan 8.290 nan 0.000 0.435 2 E N 4.016 123.848 120.200 -0.613 0.000 2.283 2 E HA 0.505 4.863 4.350 0.013 0.000 0.278 2 E C -1.394 175.136 176.600 -0.116 0.000 1.027 2 E CA -0.367 55.846 56.400 -0.311 0.000 0.843 2 E CB 1.150 30.807 29.700 -0.071 0.000 1.062 2 E HN 0.635 nan 8.360 nan 0.000 0.401 3 I N 2.952 123.484 120.570 -0.063 0.000 2.441 3 I HA 0.241 4.418 4.170 0.013 0.000 0.295 3 I C -0.299 175.811 176.117 -0.012 0.000 0.994 3 I CA -0.632 60.648 61.300 -0.033 0.000 1.144 3 I CB 2.003 39.977 38.000 -0.043 0.000 1.314 3 I HN 0.343 nan 8.210 nan 0.000 0.445 4 S N 7.207 122.903 115.700 -0.006 0.000 2.571 4 S HA 0.719 5.196 4.470 0.013 0.000 0.284 4 S C -1.149 173.434 174.600 -0.027 0.000 1.128 4 S CA -0.590 57.605 58.200 -0.008 0.000 0.970 4 S CB 0.895 64.103 63.200 0.013 0.000 1.039 4 S HN 0.470 nan 8.310 nan 0.000 0.485 5 L N 4.504 125.698 121.223 -0.048 0.000 2.362 5 L HA 0.754 5.102 4.340 0.013 0.000 0.275 5 L C -1.266 175.560 176.870 -0.074 0.000 0.998 5 L CA -0.980 53.817 54.840 -0.071 0.000 0.820 5 L CB 1.794 43.790 42.059 -0.105 0.000 1.270 5 L HN 0.547 nan 8.230 nan 0.000 0.415 6 L N 2.036 123.215 121.223 -0.074 0.000 2.482 6 L HA 0.659 5.006 4.340 0.013 0.000 0.263 6 L C -0.590 176.233 176.870 -0.079 0.000 0.957 6 L CA 0.197 54.993 54.840 -0.073 0.000 0.836 6 L CB 2.484 44.510 42.059 -0.055 0.000 1.324 6 L HN 0.571 nan 8.230 nan 0.000 0.406 7 T N 2.088 116.591 114.554 -0.086 0.000 2.887 7 T HA 0.681 5.038 4.350 0.013 0.000 0.288 7 T C -1.682 172.985 174.700 -0.056 0.000 1.021 7 T CA -0.287 61.768 62.100 -0.075 0.000 1.000 7 T CB 1.278 70.086 68.868 -0.100 0.000 1.034 7 T HN 0.763 nan 8.240 nan 0.000 0.467 8 D N 2.254 122.628 120.400 -0.043 0.000 2.857 8 D HA 0.362 5.009 4.640 0.013 0.000 0.227 8 D C 0.930 177.215 176.300 -0.026 0.000 1.192 8 D CA -0.644 53.334 54.000 -0.037 0.000 0.857 8 D CB 1.470 42.243 40.800 -0.046 0.000 1.645 8 D HN 0.429 nan 8.370 nan 0.000 0.482 9 I N 2.169 122.727 120.570 -0.020 0.000 2.315 9 I HA 0.157 4.334 4.170 0.013 0.000 0.248 9 I C 0.974 177.082 176.117 -0.015 0.000 1.117 9 I CA 1.641 62.934 61.300 -0.011 0.000 1.404 9 I CB -0.355 37.641 38.000 -0.006 0.000 1.071 9 I HN 0.728 nan 8.210 nan 0.000 0.419 10 G N -0.561 108.224 108.800 -0.026 0.000 2.655 10 G HA2 -0.201 3.767 3.960 0.013 0.000 0.680 10 G HA3 -0.201 3.767 3.960 0.013 0.000 0.680 10 G C -0.002 174.882 174.900 -0.027 0.000 1.302 10 G CA -0.123 44.959 45.100 -0.029 0.000 0.872 10 G HN 0.135 nan 8.290 nan 0.000 0.540 11 Q N -0.390 119.394 119.800 -0.027 0.000 2.187 11 Q HA 0.063 4.411 4.340 0.013 0.000 0.199 11 Q C 2.669 178.662 176.000 -0.012 0.000 0.957 11 Q CA 1.351 57.141 55.803 -0.022 0.000 0.857 11 Q CB -0.002 28.723 28.738 -0.020 0.000 0.929 11 Q HN 0.580 nan 8.270 nan 0.000 0.453 12 R N -0.323 120.172 120.500 -0.009 0.000 2.279 12 R HA 0.233 4.581 4.340 0.013 0.000 0.195 12 R C 0.588 176.887 176.300 -0.002 0.000 0.905 12 R CA 0.023 56.121 56.100 -0.004 0.000 1.044 12 R CB 0.670 30.969 30.300 -0.003 0.000 1.056 12 R HN 0.064 nan 8.270 nan 0.000 0.535 13 R N 0.559 121.058 120.500 -0.002 0.000 2.532 13 R HA 0.151 4.499 4.340 0.013 0.000 0.272 13 R C 0.939 177.241 176.300 0.003 0.000 1.032 13 R CA 0.167 56.268 56.100 0.002 0.000 1.089 13 R CB 1.158 31.461 30.300 0.005 0.000 1.098 13 R HN 0.038 nan 8.270 nan 0.000 0.526 14 S N -0.459 115.245 115.700 0.007 0.000 2.603 14 S HA 0.107 4.585 4.470 0.013 0.000 0.232 14 S C 0.169 174.777 174.600 0.012 0.000 1.016 14 S CA -0.381 57.824 58.200 0.008 0.000 0.976 14 S CB 0.199 63.404 63.200 0.008 0.000 0.921 14 S HN 0.516 nan 8.310 nan 0.000 0.516 15 N N 2.148 120.857 118.700 0.015 0.000 2.296 15 N HA 0.379 5.127 4.740 0.013 0.000 0.294 15 N C -2.073 173.451 175.510 0.023 0.000 1.033 15 N CA -0.310 52.753 53.050 0.021 0.000 0.839 15 N CB 1.690 40.190 38.487 0.022 0.000 1.395 15 N HN 0.104 nan 8.380 nan 0.000 0.479 16 N N 1.895 120.614 118.700 0.032 0.000 2.414 16 N HA 0.198 4.946 4.740 0.013 0.000 0.256 16 N C -0.075 175.468 175.510 0.056 0.000 1.029 16 N CA 0.143 53.216 53.050 0.039 0.000 0.948 16 N CB 0.745 39.257 38.487 0.041 0.000 1.102 16 N HN 0.543 nan 8.380 nan 0.000 0.496 17 Q N 0.790 120.620 119.800 0.050 0.000 2.247 17 Q HA 0.135 4.483 4.340 0.013 0.000 0.211 17 Q C -0.637 175.410 176.000 0.078 0.000 0.861 17 Q CA -0.145 55.691 55.803 0.055 0.000 0.949 17 Q CB 0.699 29.457 28.738 0.033 0.000 1.115 17 Q HN 0.544 nan 8.270 nan 0.000 0.507 18 D N 0.449 120.898 120.400 0.082 0.000 2.344 18 D HA 0.339 4.987 4.640 0.013 0.000 0.244 18 D C -1.089 175.327 176.300 0.194 0.000 1.134 18 D CA 0.215 54.273 54.000 0.097 0.000 0.930 18 D CB 0.696 41.522 40.800 0.043 0.000 1.175 18 D HN -0.126 nan 8.370 nan 0.000 0.437 19 F N 0.704 120.662 119.950 0.014 0.000 2.591 19 F HA 0.557 5.091 4.527 0.011 0.000 0.309 19 F C -1.390 174.428 175.800 0.031 0.000 1.098 19 F CA -0.843 57.170 58.000 0.023 0.000 0.937 19 F CB 1.340 40.359 39.000 0.032 0.000 1.250 19 F HN 0.183 nan 8.300 nan 0.000 0.447 20 I N 4.885 125.158 120.570 -0.495 0.000 2.656 20 I HA 0.473 4.651 4.170 0.013 0.000 0.292 20 I C -1.797 174.105 176.117 -0.359 0.000 1.144 20 I CA -0.316 60.833 61.300 -0.252 0.000 1.038 20 I CB 1.729 39.621 38.000 -0.180 0.000 1.244 20 I HN 0.689 nan 8.210 nan 0.000 0.420 21 N N 4.395 123.022 118.700 -0.121 0.000 2.934 21 N HA 0.443 5.191 4.740 0.013 0.000 0.253 21 N C -2.054 173.218 175.510 -0.396 0.000 1.466 21 N CA -0.493 52.391 53.050 -0.276 0.000 0.858 21 N CB 2.254 40.599 38.487 -0.236 0.000 1.459 21 N HN 0.657 nan 8.380 nan 0.000 0.532 22 Q N 0.373 119.756 119.800 -0.695 0.000 2.413 22 Q HA 0.736 5.083 4.340 0.013 0.000 0.276 22 Q C -1.394 174.054 176.000 -0.920 0.000 1.099 22 Q CA -0.608 54.855 55.803 -0.567 0.000 0.814 22 Q CB 2.221 30.804 28.738 -0.258 0.000 1.379 22 Q HN 0.427 nan 8.270 nan 0.000 0.436 23 F N -0.680 119.277 119.950 0.011 0.000 2.715 23 F HA 0.578 5.110 4.527 0.009 0.000 0.318 23 F C -0.763 175.142 175.800 0.175 0.000 1.141 23 F CA -0.859 57.200 58.000 0.098 0.000 0.950 23 F CB 2.560 41.641 39.000 0.136 0.000 1.374 23 F HN 0.747 nan 8.300 nan 0.000 0.477 24 E N 1.121 121.620 120.200 0.498 0.000 2.321 24 E HA 0.310 4.668 4.350 0.013 0.000 0.278 24 E C -1.536 175.227 176.600 0.272 0.000 0.902 24 E CA -0.835 55.803 56.400 0.397 0.000 0.758 24 E CB 1.599 31.417 29.700 0.196 0.000 1.213 24 E HN 0.654 nan 8.360 nan 0.000 0.426 25 N N 2.870 121.602 118.700 0.053 0.000 2.495 25 N HA 0.174 4.922 4.740 0.013 0.000 0.294 25 N C 0.323 175.696 175.510 -0.229 0.000 1.276 25 N CA -0.321 52.499 53.050 -0.383 0.000 0.973 25 N CB 0.474 38.307 38.487 -1.089 0.000 1.143 25 N HN 0.470 nan 8.380 nan 0.000 0.589 26 K N -1.229 118.992 120.400 -0.299 0.000 2.365 26 K HA 0.104 4.432 4.320 0.013 0.000 0.199 26 K C 0.548 177.058 176.600 -0.149 0.000 1.045 26 K CA 0.928 57.102 56.287 -0.188 0.000 0.962 26 K CB -0.018 32.364 32.500 -0.196 0.000 0.759 26 K HN 0.633 nan 8.250 nan 0.000 0.469 27 A N 0.421 123.132 122.820 -0.182 0.000 2.577 27 A HA 0.345 4.672 4.320 0.013 0.000 0.280 27 A C 1.035 178.585 177.584 -0.057 0.000 1.331 27 A CA 0.313 52.283 52.037 -0.113 0.000 0.935 27 A CB -0.273 18.651 19.000 -0.126 0.000 1.082 27 A HN 0.323 nan 8.150 nan 0.000 0.525 28 G N -1.070 107.708 108.800 -0.037 0.000 2.166 28 G HA2 -0.239 3.729 3.960 0.013 0.000 0.260 28 G HA3 -0.239 3.729 3.960 0.013 0.000 0.260 28 G C 0.235 175.179 174.900 0.075 0.000 0.986 28 G CA 0.417 45.530 45.100 0.022 0.000 0.683 28 G HN 0.941 nan 8.290 nan 0.000 0.527 29 V N 2.867 122.837 119.914 0.094 0.000 2.389 29 V HA 0.381 4.509 4.120 0.013 0.000 0.264 29 V C -1.064 175.282 176.094 0.420 0.000 1.049 29 V CA -1.405 61.030 62.300 0.226 0.000 0.932 29 V CB 1.108 33.086 31.823 0.258 0.000 1.011 29 V HN 0.235 nan 8.190 nan 0.000 0.475 30 P HA 0.315 nan 4.420 nan 0.000 0.272 30 P C -0.892 176.457 177.300 0.082 0.000 1.223 30 P CA -0.391 62.842 63.100 0.221 0.000 0.784 30 P CB 1.521 33.279 31.700 0.096 0.000 0.923 31 L N 2.528 123.673 121.223 -0.131 0.000 2.436 31 L HA 0.520 4.868 4.340 0.013 0.000 0.268 31 L C -1.073 175.718 176.870 -0.131 0.000 0.974 31 L CA -0.673 53.910 54.840 -0.429 0.000 0.826 31 L CB 1.490 42.763 42.059 -1.311 0.000 1.291 31 L HN 0.226 nan 8.230 nan 0.000 0.406 32 I N 5.802 126.323 120.570 -0.081 0.000 2.377 32 I HA 0.480 4.658 4.170 0.013 0.000 0.293 32 I C -0.701 175.444 176.117 0.046 0.000 0.987 32 I CA -0.461 60.830 61.300 -0.015 0.000 1.185 32 I CB 1.609 39.594 38.000 -0.024 0.000 1.341 32 I HN 0.484 nan 8.210 nan 0.000 0.455 33 I N 7.126 127.769 120.570 0.121 0.000 2.447 33 I HA 0.414 4.592 4.170 0.013 0.000 0.287 33 I C -0.789 175.403 176.117 0.125 0.000 1.023 33 I CA -0.490 60.900 61.300 0.151 0.000 1.083 33 I CB 2.103 40.248 38.000 0.241 0.000 1.245 33 I HN 0.402 nan 8.210 nan 0.000 0.434 34 L N 6.194 127.471 121.223 0.089 0.000 2.334 34 L HA 0.941 5.289 4.340 0.013 0.000 0.276 34 L C -0.636 176.290 176.870 0.094 0.000 1.014 34 L CA -0.238 54.645 54.840 0.071 0.000 0.815 34 L CB 1.627 43.705 42.059 0.032 0.000 1.268 34 L HN 0.779 nan 8.230 nan 0.000 0.428 35 A N 2.842 125.728 122.820 0.110 0.000 2.408 35 A HA 0.468 4.796 4.320 0.013 0.000 0.295 35 A C -1.767 175.872 177.584 0.092 0.000 1.040 35 A CA -0.549 51.550 52.037 0.105 0.000 0.707 35 A CB 1.402 20.480 19.000 0.130 0.000 1.235 35 A HN 0.621 nan 8.150 nan 0.000 0.418 36 D N 2.574 123.011 120.400 0.062 0.000 2.454 36 D HA 0.491 5.139 4.640 0.013 0.000 0.225 36 D C 0.653 176.977 176.300 0.041 0.000 1.081 36 D CA 0.319 54.349 54.000 0.050 0.000 0.864 36 D CB 1.019 41.841 40.800 0.036 0.000 1.040 36 D HN 0.709 nan 8.370 nan 0.000 0.517 37 G N 3.154 111.979 108.800 0.042 0.000 2.569 37 G HA2 0.501 4.469 3.960 0.013 0.000 0.249 37 G HA3 0.501 4.469 3.960 0.013 0.000 0.249 37 G C 0.198 175.108 174.900 0.018 0.000 1.216 37 G CA -0.421 44.693 45.100 0.022 0.000 0.845 37 G HN 0.617 nan 8.290 nan 0.000 0.568 38 M N 1.270 120.876 119.600 0.011 0.000 2.484 38 M HA 0.808 5.296 4.480 0.013 0.000 0.289 38 M C 0.018 176.323 176.300 0.009 0.000 1.206 38 M CA -0.526 54.782 55.300 0.014 0.000 0.892 38 M CB 2.226 34.837 32.600 0.018 0.000 1.712 38 M HN 0.915 nan 8.290 nan 0.000 0.462 39 G N 0.684 109.492 108.800 0.014 0.000 3.178 39 G HA2 0.605 4.573 3.960 0.013 0.000 0.134 39 G HA3 0.605 4.573 3.960 0.013 0.000 0.134 39 G C -0.115 174.800 174.900 0.024 0.000 1.143 39 G CA 0.631 45.740 45.100 0.016 0.000 1.487 39 G HN 1.362 nan 8.290 nan 0.000 0.711 40 G N -1.946 106.869 108.800 0.026 0.000 2.440 40 G HA2 0.453 4.421 3.960 0.013 0.000 0.114 40 G HA3 0.453 4.421 3.960 0.013 0.000 0.114 40 G C 1.079 175.997 174.900 0.029 0.000 0.940 40 G CA 1.724 46.840 45.100 0.028 0.000 1.305 40 G HN 1.366 nan 8.290 nan 0.000 0.525 41 H N 0.213 119.306 119.070 0.038 0.000 2.300 41 H HA 0.375 4.939 4.556 0.013 0.000 0.302 41 H C 2.203 177.556 175.328 0.042 0.000 1.049 41 H CA 1.958 58.029 56.048 0.039 0.000 1.254 41 H CB -0.330 29.458 29.762 0.043 0.000 1.396 41 H HN 0.382 nan 8.280 nan 0.000 0.518 42 R N -0.355 120.180 120.500 0.060 0.000 2.549 42 R HA 0.428 4.776 4.340 0.013 0.000 0.344 42 R C 2.291 178.608 176.300 0.029 0.000 0.979 42 R CA 0.583 56.714 56.100 0.051 0.000 1.140 42 R CB 0.609 30.950 30.300 0.068 0.000 1.377 42 R HN 0.571 nan 8.270 nan 0.000 0.541 43 A N 0.617 123.459 122.820 0.037 0.000 1.877 43 A HA -0.073 4.254 4.320 0.013 0.000 0.216 43 A C 2.131 179.661 177.584 -0.089 0.000 1.186 43 A CA 1.939 53.961 52.037 -0.026 0.000 0.620 43 A CB -0.866 18.156 19.000 0.036 0.000 0.822 43 A HN 0.395 nan 8.150 nan 0.000 0.443 44 G N 0.029 108.808 108.800 -0.035 0.000 2.440 44 G HA2 -0.306 3.662 3.960 0.013 0.000 0.218 44 G HA3 -0.306 3.662 3.960 0.013 0.000 0.218 44 G C 1.330 176.209 174.900 -0.034 0.000 1.154 44 G CA 1.332 46.416 45.100 -0.028 0.000 0.767 44 G HN 0.603 nan 8.290 nan 0.000 0.552 45 N N 0.698 119.381 118.700 -0.029 0.000 2.036 45 N HA -0.126 4.622 4.740 0.013 0.000 0.195 45 N C 2.031 177.474 175.510 -0.112 0.000 1.037 45 N CA 1.253 54.284 53.050 -0.032 0.000 0.855 45 N CB -0.221 38.258 38.487 -0.014 0.000 1.033 45 N HN 0.190 nan 8.380 nan 0.000 0.423 46 I N 0.960 121.427 120.570 -0.170 0.000 2.142 46 I HA -0.168 4.010 4.170 0.013 0.000 0.240 46 I C 2.296 178.254 176.117 -0.265 0.000 1.078 46 I CA 1.033 62.166 61.300 -0.278 0.000 1.343 46 I CB -1.658 36.024 38.000 -0.529 0.000 1.046 46 I HN 0.102 nan 8.210 nan 0.000 0.405 47 A N 1.197 123.877 122.820 -0.234 0.000 1.883 47 A HA -0.248 4.080 4.320 0.013 0.000 0.217 47 A C 2.574 180.097 177.584 -0.101 0.000 1.186 47 A CA 2.979 54.922 52.037 -0.156 0.000 0.624 47 A CB -1.038 17.899 19.000 -0.106 0.000 0.822 47 A HN 0.580 nan 8.150 nan 0.000 0.444 48 S N -0.139 115.520 115.700 -0.068 0.000 2.348 48 S HA -0.242 4.236 4.470 0.013 0.000 0.221 48 S C 1.927 176.472 174.600 -0.092 0.000 1.033 48 S CA 1.515 59.712 58.200 -0.005 0.000 1.010 48 S CB -0.616 62.635 63.200 0.085 0.000 0.891 48 S HN 0.713 nan 8.310 nan 0.000 0.442 49 E N 0.940 120.946 120.200 -0.323 0.000 2.077 49 E HA -0.178 4.180 4.350 0.013 0.000 0.193 49 E C 2.171 178.505 176.600 -0.443 0.000 0.989 49 E CA 1.236 57.138 56.400 -0.830 0.000 0.800 49 E CB -0.290 28.873 29.700 -0.896 0.000 0.746 49 E HN 0.627 nan 8.360 nan 0.000 0.452 50 M N 0.093 119.537 119.600 -0.259 0.000 2.086 50 M HA -0.164 4.324 4.480 0.013 0.000 0.261 50 M C 2.112 178.358 176.300 -0.090 0.000 1.067 50 M CA 1.982 57.188 55.300 -0.156 0.000 1.116 50 M CB -0.123 32.394 32.600 -0.138 0.000 1.348 50 M HN 0.147 nan 8.290 nan 0.000 0.407 51 T N 0.201 114.716 114.554 -0.066 0.000 2.652 51 T HA -0.165 4.193 4.350 0.013 0.000 0.267 51 T C 1.716 176.429 174.700 0.022 0.000 1.039 51 T CA 1.882 63.971 62.100 -0.018 0.000 1.153 51 T CB -0.582 68.286 68.868 0.001 0.000 0.863 51 T HN 0.239 nan 8.240 nan 0.000 0.428 52 V N 1.586 121.547 119.914 0.080 0.000 2.287 52 V HA -0.199 3.928 4.120 0.013 0.000 0.248 52 V C 2.792 178.971 176.094 0.142 0.000 1.053 52 V CA 2.199 64.623 62.300 0.207 0.000 1.027 52 V CB -1.169 30.932 31.823 0.463 0.000 0.646 52 V HN 0.558 nan 8.190 nan 0.000 0.447 53 T N -0.741 113.866 114.554 0.089 0.000 2.904 53 T HA -0.136 4.222 4.350 0.013 0.000 0.267 53 T C 1.594 176.273 174.700 -0.036 0.000 1.059 53 T CA 1.402 63.539 62.100 0.061 0.000 1.137 53 T CB -0.296 68.589 68.868 0.029 0.000 0.879 53 T HN 0.467 nan 8.240 nan 0.000 0.467 54 D N 1.071 121.452 120.400 -0.030 0.000 2.103 54 D HA 0.019 4.667 4.640 0.013 0.000 0.199 54 D C 2.010 178.308 176.300 -0.004 0.000 0.978 54 D CA 0.657 54.647 54.000 -0.017 0.000 0.829 54 D CB -0.362 40.430 40.800 -0.014 0.000 0.981 54 D HN 0.177 nan 8.370 nan 0.000 0.464 55 L N 0.745 121.966 121.223 -0.003 0.000 2.093 55 L HA 0.029 4.377 4.340 0.013 0.000 0.208 55 L C 2.449 179.365 176.870 0.076 0.000 1.085 55 L CA 1.451 56.358 54.840 0.112 0.000 0.755 55 L CB -0.932 41.193 42.059 0.110 0.000 0.904 55 L HN 0.071 nan 8.230 nan 0.000 0.435 56 G N -2.039 106.500 108.800 -0.435 0.000 2.422 56 G HA2 -0.270 3.698 3.960 0.013 0.000 0.218 56 G HA3 -0.270 3.698 3.960 0.013 0.000 0.218 56 G C 1.832 176.350 174.900 -0.637 0.000 1.140 56 G CA 1.008 45.287 45.100 -1.370 0.000 0.775 56 G HN 0.439 nan 8.290 nan 0.000 0.545 57 S N 0.345 115.888 115.700 -0.260 0.000 2.395 57 S HA -0.112 4.365 4.470 0.013 0.000 0.225 57 S C 2.002 176.622 174.600 0.034 0.000 1.027 57 S CA 1.695 59.872 58.200 -0.039 0.000 0.965 57 S CB -0.278 62.926 63.200 0.007 0.000 0.812 57 S HN 0.336 nan 8.310 nan 0.000 0.482 58 D N 0.324 120.784 120.400 0.101 0.000 2.149 58 D HA -0.112 4.536 4.640 0.013 0.000 0.201 58 D C 1.708 178.130 176.300 0.202 0.000 0.972 58 D CA 1.094 55.217 54.000 0.205 0.000 0.835 58 D CB -0.517 40.478 40.800 0.327 0.000 0.966 58 D HN 0.647 nan 8.370 nan 0.000 0.476 59 W N 1.355 122.650 121.300 -0.008 0.000 2.358 59 W HA -0.143 4.523 4.660 0.011 0.000 0.303 59 W C 1.832 178.192 176.519 -0.266 0.000 1.208 59 W CA 1.714 58.867 57.345 -0.320 0.000 1.274 59 W CB -0.333 28.939 29.460 -0.313 0.000 1.138 59 W HN 0.086 nan 8.180 nan 0.000 0.515 60 A N 0.513 123.338 122.820 0.009 0.000 2.070 60 A HA -0.185 4.143 4.320 0.013 0.000 0.220 60 A C 1.628 179.114 177.584 -0.163 0.000 1.159 60 A CA 1.572 53.592 52.037 -0.028 0.000 0.656 60 A CB -0.543 18.522 19.000 0.109 0.000 0.800 60 A HN 0.262 nan 8.150 nan 0.000 0.453 61 E N 0.223 120.317 120.200 -0.177 0.000 2.479 61 E HA 0.025 4.383 4.350 0.013 0.000 0.193 61 E C 0.916 177.325 176.600 -0.319 0.000 1.049 61 E CA 0.737 57.026 56.400 -0.185 0.000 0.870 61 E CB -0.400 29.245 29.700 -0.092 0.000 0.944 61 E HN 0.752 nan 8.360 nan 0.000 0.492 62 T N -1.540 112.675 114.554 -0.564 0.000 2.788 62 T HA 0.242 4.600 4.350 0.013 0.000 0.280 62 T C 0.622 174.803 174.700 -0.866 0.000 0.984 62 T CA -0.492 61.090 62.100 -0.863 0.000 0.972 62 T CB 1.592 69.508 68.868 -1.587 0.000 1.039 62 T HN -0.296 nan 8.240 nan 0.000 0.530 63 D N -1.203 118.629 120.400 -0.947 0.000 2.473 63 D HA 0.210 4.858 4.640 0.013 0.000 0.230 63 D C 0.042 176.089 176.300 -0.422 0.000 1.097 63 D CA -0.271 53.421 54.000 -0.514 0.000 0.861 63 D CB 0.142 40.776 40.800 -0.276 0.000 1.114 63 D HN 0.549 nan 8.370 nan 0.000 0.500 64 F N 0.358 120.137 119.950 -0.286 0.000 2.371 64 F HA 0.490 5.029 4.527 0.020 0.000 0.329 64 F C 1.253 176.942 175.800 -0.184 0.000 1.107 64 F CA -1.225 56.655 58.000 -0.201 0.000 1.137 64 F CB 0.724 39.626 39.000 -0.164 0.000 1.214 64 F HN -0.212 nan 8.300 nan 0.000 0.536 65 S N -2.051 113.747 115.700 0.162 0.000 2.733 65 S HA 0.252 4.730 4.470 0.013 0.000 0.247 65 S C -0.210 174.447 174.600 0.095 0.000 1.043 65 S CA -0.498 57.763 58.200 0.102 0.000 1.066 65 S CB -0.253 62.974 63.200 0.045 0.000 1.045 65 S HN 0.584 nan 8.310 nan 0.000 0.586 66 E N 1.421 121.669 120.200 0.080 0.000 2.242 66 E HA 0.425 4.783 4.350 0.013 0.000 0.275 66 E C 0.849 177.457 176.600 0.013 0.000 1.002 66 E CA -0.550 55.869 56.400 0.032 0.000 0.841 66 E CB 1.351 31.055 29.700 0.006 0.000 1.109 66 E HN 0.154 nan 8.360 nan 0.000 0.394 67 L N 1.201 122.434 121.223 0.017 0.000 2.127 67 L HA -0.267 4.081 4.340 0.013 0.000 0.211 67 L C 2.245 179.101 176.870 -0.022 0.000 1.089 67 L CA 1.809 56.657 54.840 0.012 0.000 0.757 67 L CB -0.474 41.589 42.059 0.005 0.000 0.899 67 L HN 0.485 nan 8.230 nan 0.000 0.434 68 S N -0.990 114.685 115.700 -0.042 0.000 2.406 68 S HA -0.145 4.333 4.470 0.013 0.000 0.228 68 S C 1.703 176.238 174.600 -0.109 0.000 1.020 68 S CA 0.825 58.990 58.200 -0.058 0.000 0.965 68 S CB -0.203 62.969 63.200 -0.046 0.000 0.798 68 S HN 0.482 nan 8.310 nan 0.000 0.488 69 E N 1.163 121.251 120.200 -0.187 0.000 2.107 69 E HA 0.078 4.436 4.350 0.013 0.000 0.191 69 E C 1.938 178.164 176.600 -0.623 0.000 0.982 69 E CA 1.119 57.271 56.400 -0.413 0.000 0.809 69 E CB -0.331 29.077 29.700 -0.486 0.000 0.756 69 E HN 0.552 nan 8.360 nan 0.000 0.459 70 I N 0.902 121.229 120.570 -0.406 0.000 2.226 70 I HA -0.279 3.899 4.170 0.013 0.000 0.245 70 I C 2.686 178.889 176.117 0.143 0.000 1.100 70 I CA 0.999 62.266 61.300 -0.055 0.000 1.374 70 I CB -0.218 37.904 38.000 0.202 0.000 1.057 70 I HN 0.037 nan 8.210 nan 0.000 0.413 71 R N 1.000 121.528 120.500 0.045 0.000 2.080 71 R HA -0.222 4.126 4.340 0.013 0.000 0.236 71 R C 1.927 178.256 176.300 0.048 0.000 1.137 71 R CA 2.281 58.411 56.100 0.049 0.000 0.943 71 R CB -0.273 30.025 30.300 -0.003 0.000 0.846 71 R HN 0.314 nan 8.270 nan 0.000 0.431 72 D N -0.555 119.849 120.400 0.006 0.000 2.104 72 D HA -0.220 4.428 4.640 0.013 0.000 0.194 72 D C 1.438 177.776 176.300 0.063 0.000 0.994 72 D CA 1.222 55.228 54.000 0.010 0.000 0.830 72 D CB -0.577 40.211 40.800 -0.019 0.000 0.959 72 D HN 0.395 nan 8.370 nan 0.000 0.452 73 W N 1.120 122.373 121.300 -0.079 0.000 2.338 73 W HA -0.175 4.491 4.660 0.009 0.000 0.304 73 W C 2.398 178.980 176.519 0.104 0.000 1.212 73 W CA 1.506 58.879 57.345 0.046 0.000 1.264 73 W CB -0.288 29.249 29.460 0.128 0.000 1.142 73 W HN -0.113 nan 8.180 nan 0.000 0.512 74 M N -0.173 119.565 119.600 0.230 0.000 2.067 74 M HA -0.256 4.232 4.480 0.013 0.000 0.260 74 M C 2.226 178.450 176.300 -0.126 0.000 1.069 74 M CA 1.893 57.206 55.300 0.021 0.000 1.117 74 M CB -0.967 31.749 32.600 0.193 0.000 1.334 74 M HN 0.035 nan 8.290 nan 0.000 0.407 75 L N -0.643 120.548 121.223 -0.053 0.000 1.956 75 L HA -0.265 4.083 4.340 0.013 0.000 0.216 75 L C 2.449 179.251 176.870 -0.113 0.000 1.073 75 L CA 1.392 56.194 54.840 -0.064 0.000 0.762 75 L CB -0.908 41.132 42.059 -0.033 0.000 0.889 75 L HN 0.136 nan 8.230 nan 0.000 0.433 76 V N -0.603 119.236 119.914 -0.126 0.000 2.324 76 V HA -0.341 3.787 4.120 0.013 0.000 0.250 76 V C 2.591 178.551 176.094 -0.224 0.000 1.060 76 V CA 2.213 64.427 62.300 -0.143 0.000 1.042 76 V CB -0.527 31.233 31.823 -0.104 0.000 0.650 76 V HN 0.420 nan 8.190 nan 0.000 0.450 77 S N -0.461 114.992 115.700 -0.412 0.000 2.368 77 S HA -0.089 4.389 4.470 0.013 0.000 0.225 77 S C 1.857 176.285 174.600 -0.286 0.000 1.030 77 S CA 1.600 59.506 58.200 -0.490 0.000 0.999 77 S CB -0.300 62.297 63.200 -1.005 0.000 0.844 77 S HN 0.518 nan 8.310 nan 0.000 0.459 78 I N 1.002 121.434 120.570 -0.231 0.000 2.353 78 I HA -0.118 4.060 4.170 0.013 0.000 0.248 78 I C 2.664 178.723 176.117 -0.096 0.000 1.119 78 I CA 1.073 62.294 61.300 -0.131 0.000 1.417 78 I CB -0.193 37.754 38.000 -0.087 0.000 1.078 78 I HN 0.201 nan 8.210 nan 0.000 0.421 79 E N 0.774 120.915 120.200 -0.098 0.000 2.106 79 E HA -0.177 4.181 4.350 0.013 0.000 0.192 79 E C 2.165 178.728 176.600 -0.061 0.000 0.984 79 E CA 1.903 58.261 56.400 -0.072 0.000 0.806 79 E CB -0.249 29.412 29.700 -0.065 0.000 0.750 79 E HN 0.518 nan 8.360 nan 0.000 0.458 80 T N -2.218 112.291 114.554 -0.075 0.000 2.985 80 T HA -0.040 4.318 4.350 0.013 0.000 0.266 80 T C 1.780 176.456 174.700 -0.040 0.000 1.076 80 T CA 1.153 63.222 62.100 -0.052 0.000 1.135 80 T CB -0.067 68.769 68.868 -0.053 0.000 0.890 80 T HN -0.010 nan 8.240 nan 0.000 0.480 81 E N 1.739 121.904 120.200 -0.057 0.000 2.158 81 E HA 0.009 4.367 4.350 0.013 0.000 0.191 81 E C 2.187 178.777 176.600 -0.016 0.000 0.982 81 E CA 0.640 57.016 56.400 -0.039 0.000 0.823 81 E CB -0.492 29.175 29.700 -0.056 0.000 0.766 81 E HN 0.630 nan 8.360 nan 0.000 0.468 82 N N 0.145 118.833 118.700 -0.020 0.000 2.043 82 N HA -0.257 4.491 4.740 0.013 0.000 0.193 82 N C 1.965 177.500 175.510 0.042 0.000 1.037 82 N CA 1.335 54.385 53.050 0.000 0.000 0.851 82 N CB -0.045 38.426 38.487 -0.027 0.000 1.027 82 N HN -0.034 nan 8.380 nan 0.000 0.422 83 R N 1.923 122.441 120.500 0.029 0.000 2.083 83 R HA -0.110 4.237 4.340 0.013 0.000 0.237 83 R C 2.252 178.610 176.300 0.097 0.000 1.137 83 R CA 1.751 57.893 56.100 0.070 0.000 0.951 83 R CB -0.643 29.675 30.300 0.031 0.000 0.851 83 R HN 0.259 nan 8.270 nan 0.000 0.434 84 K N -0.289 120.140 120.400 0.048 0.000 2.032 84 K HA -0.119 4.209 4.320 0.013 0.000 0.209 84 K C 1.856 178.480 176.600 0.041 0.000 1.048 84 K CA 1.745 58.054 56.287 0.037 0.000 0.927 84 K CB -0.131 32.376 32.500 0.012 0.000 0.712 84 K HN 0.140 nan 8.250 nan 0.000 0.441 85 I N 0.634 121.228 120.570 0.039 0.000 2.315 85 I HA -0.234 3.944 4.170 0.013 0.000 0.248 85 I C 2.337 178.491 176.117 0.061 0.000 1.117 85 I CA 1.218 62.532 61.300 0.024 0.000 1.404 85 I CB -1.298 36.706 38.000 0.006 0.000 1.071 85 I HN 0.268 nan 8.210 nan 0.000 0.419 86 Y N 2.548 122.845 120.300 -0.005 0.000 2.181 86 Y HA -0.211 4.346 4.550 0.012 0.000 0.288 86 Y C 2.520 178.430 175.900 0.018 0.000 1.146 86 Y CA 1.704 59.806 58.100 0.004 0.000 1.164 86 Y CB -0.082 38.376 38.460 -0.003 0.000 0.982 86 Y HN 0.117 nan 8.280 nan 0.000 0.515 87 E N 0.529 120.696 120.200 -0.056 0.000 2.077 87 E HA -0.185 4.172 4.350 0.013 0.000 0.193 87 E C 2.327 178.867 176.600 -0.101 0.000 0.989 87 E CA 1.397 57.723 56.400 -0.122 0.000 0.800 87 E CB -0.566 29.142 29.700 0.013 0.000 0.746 87 E HN 0.556 nan 8.360 nan 0.000 0.452 88 L N 0.184 121.398 121.223 -0.015 0.000 2.191 88 L HA -0.069 4.279 4.340 0.013 0.000 0.212 88 L C 2.133 179.073 176.870 0.116 0.000 1.103 88 L CA 1.072 55.959 54.840 0.078 0.000 0.769 88 L CB -0.367 41.769 42.059 0.130 0.000 0.908 88 L HN 0.132 nan 8.230 nan 0.000 0.438 89 G N -1.432 107.366 108.800 -0.003 0.000 3.124 89 G HA2 -0.072 3.896 3.960 0.013 0.000 0.212 89 G HA3 -0.072 3.896 3.960 0.013 0.000 0.212 89 G C 1.240 176.083 174.900 -0.095 0.000 1.181 89 G CA -0.165 44.934 45.100 -0.002 0.000 0.803 89 G HN 0.279 nan 8.290 nan 0.000 0.529 90 Q N 0.486 120.196 119.800 -0.150 0.000 2.408 90 Q HA 0.064 4.412 4.340 0.013 0.000 0.205 90 Q C 1.630 177.577 176.000 -0.088 0.000 0.919 90 Q CA 0.123 55.835 55.803 -0.152 0.000 0.932 90 Q CB 0.453 29.072 28.738 -0.198 0.000 1.058 90 Q HN 0.527 nan 8.270 nan 0.000 0.517 91 S N 0.519 116.176 115.700 -0.071 0.000 2.600 91 S HA 0.010 4.488 4.470 0.013 0.000 0.265 91 S C 0.798 175.340 174.600 -0.097 0.000 1.325 91 S CA -0.057 58.078 58.200 -0.107 0.000 1.002 91 S CB 1.421 64.503 63.200 -0.197 0.000 0.921 91 S HN 0.103 nan 8.310 nan 0.000 0.554 92 D N 0.344 120.675 120.400 -0.116 0.000 2.084 92 D HA -0.109 4.538 4.640 0.013 0.000 0.196 92 D C 1.029 177.284 176.300 -0.076 0.000 0.985 92 D CA 1.567 55.519 54.000 -0.081 0.000 0.826 92 D CB -0.254 40.500 40.800 -0.077 0.000 0.978 92 D HN 0.638 nan 8.370 nan 0.000 0.456 93 D N -1.112 119.196 120.400 -0.153 0.000 2.363 93 D HA -0.094 4.554 4.640 0.013 0.000 0.220 93 D C 0.398 176.734 176.300 0.060 0.000 0.994 93 D CA 0.514 54.447 54.000 -0.111 0.000 0.890 93 D CB 0.087 40.773 40.800 -0.191 0.000 0.906 93 D HN 0.430 nan 8.370 nan 0.000 0.530 94 Y N 0.101 120.383 120.300 -0.029 0.000 2.660 94 Y HA 0.217 4.774 4.550 0.012 0.000 0.254 94 Y C 1.139 177.018 175.900 -0.035 0.000 1.176 94 Y CA -1.116 56.966 58.100 -0.031 0.000 1.195 94 Y CB -0.758 37.679 38.460 -0.038 0.000 1.190 94 Y HN -0.223 nan 8.280 nan 0.000 0.535 95 K N 0.768 121.227 120.400 0.099 0.000 2.491 95 K HA 0.398 4.725 4.320 0.013 0.000 0.279 95 K C 1.363 177.989 176.600 0.044 0.000 1.026 95 K CA 0.646 56.959 56.287 0.043 0.000 1.070 95 K CB -1.052 31.459 32.500 0.017 0.000 0.887 95 K HN 0.909 nan 8.250 nan 0.000 0.481 96 G N 1.451 110.269 108.800 0.030 0.000 2.160 96 G HA2 -0.239 3.729 3.960 0.013 0.000 0.251 96 G HA3 -0.239 3.729 3.960 0.013 0.000 0.251 96 G C 0.318 175.240 174.900 0.037 0.000 1.008 96 G CA 0.339 45.462 45.100 0.038 0.000 0.724 96 G HN 0.975 nan 8.290 nan 0.000 0.514 97 M N 0.390 120.008 119.600 0.030 0.000 2.249 97 M HA 0.473 4.960 4.480 0.013 0.000 0.340 97 M C 0.836 177.142 176.300 0.010 0.000 1.166 97 M CA 1.608 56.909 55.300 0.001 0.000 1.115 97 M CB 0.411 32.988 32.600 -0.039 0.000 1.606 97 M HN 0.638 nan 8.290 nan 0.000 0.448 98 G N 1.738 110.537 108.800 -0.002 0.000 2.632 98 G HA2 0.527 4.495 3.960 0.013 0.000 0.292 98 G HA3 0.527 4.495 3.960 0.013 0.000 0.292 98 G C -1.810 173.091 174.900 0.003 0.000 1.465 98 G CA -0.424 44.682 45.100 0.010 0.000 0.824 98 G HN 0.658 nan 8.290 nan 0.000 0.509 99 T N -0.718 113.841 114.554 0.008 0.000 2.894 99 T HA 0.722 5.080 4.350 0.013 0.000 0.309 99 T C 0.491 175.202 174.700 0.019 0.000 1.208 99 T CA 0.341 62.450 62.100 0.014 0.000 1.016 99 T CB 1.559 70.435 68.868 0.013 0.000 1.192 99 T HN 1.300 nan 8.240 nan 0.000 0.491 100 T N 1.604 116.173 114.554 0.025 0.000 2.788 100 T HA 0.750 5.108 4.350 0.013 0.000 0.280 100 T C -0.031 174.687 174.700 0.031 0.000 0.984 100 T CA -0.630 61.482 62.100 0.021 0.000 0.972 100 T CB 0.670 69.552 68.868 0.023 0.000 1.039 100 T HN 0.628 nan 8.240 nan 0.000 0.530 101 I N 0.152 120.739 120.570 0.028 0.000 2.752 101 I HA 0.399 4.577 4.170 0.013 0.000 0.295 101 I C -1.600 174.566 176.117 0.082 0.000 1.219 101 I CA -0.745 60.587 61.300 0.054 0.000 1.030 101 I CB 2.112 40.141 38.000 0.048 0.000 1.259 101 I HN 0.724 nan 8.210 nan 0.000 0.423 102 E N 6.173 126.430 120.200 0.096 0.000 2.241 102 E HA 0.593 4.951 4.350 0.013 0.000 0.263 102 E C -1.302 175.363 176.600 0.108 0.000 0.882 102 E CA -0.663 55.804 56.400 0.111 0.000 0.769 102 E CB 2.259 31.995 29.700 0.060 0.000 1.185 102 E HN 0.601 nan 8.360 nan 0.000 0.415 103 A N 2.607 125.512 122.820 0.142 0.000 2.311 103 A HA 0.625 4.953 4.320 0.013 0.000 0.306 103 A C -0.693 176.973 177.584 0.137 0.000 1.189 103 A CA -0.646 51.465 52.037 0.123 0.000 0.791 103 A CB 0.899 19.985 19.000 0.142 0.000 1.172 103 A HN 0.279 nan 8.150 nan 0.000 0.481 104 V N 1.930 121.888 119.914 0.073 0.000 2.487 104 V HA 0.742 4.870 4.120 0.013 0.000 0.298 104 V C 0.375 176.465 176.094 -0.006 0.000 1.028 104 V CA -0.301 62.051 62.300 0.087 0.000 0.860 104 V CB 1.437 33.303 31.823 0.073 0.000 0.991 104 V HN 1.196 nan 8.190 nan 0.000 0.427 105 A N 5.746 128.578 122.820 0.021 0.000 2.340 105 A HA 0.934 5.262 4.320 0.013 0.000 0.331 105 A C -0.784 176.847 177.584 0.077 0.000 1.140 105 A CA -0.609 51.429 52.037 0.003 0.000 0.801 105 A CB 0.972 20.007 19.000 0.058 0.000 1.234 105 A HN 0.779 nan 8.150 nan 0.000 0.469 106 I N 2.113 122.737 120.570 0.090 0.000 2.382 106 I HA 0.372 4.550 4.170 0.013 0.000 0.286 106 I C -0.938 175.236 176.117 0.096 0.000 1.002 106 I CA -0.663 60.682 61.300 0.076 0.000 1.135 106 I CB 1.845 39.869 38.000 0.041 0.000 1.288 106 I HN 0.248 nan 8.210 nan 0.000 0.448 107 V N 6.375 126.338 119.914 0.082 0.000 2.326 107 V HA 0.604 4.732 4.120 0.013 0.000 0.281 107 V C 0.921 177.043 176.094 0.046 0.000 1.015 107 V CA 0.072 62.418 62.300 0.076 0.000 0.823 107 V CB 0.435 32.308 31.823 0.082 0.000 1.009 107 V HN 1.115 nan 8.190 nan 0.000 0.436 108 G N 5.502 114.324 108.800 0.037 0.000 2.634 108 G HA2 -0.335 3.633 3.960 0.013 0.000 0.318 108 G HA3 -0.335 3.633 3.960 0.013 0.000 0.318 108 G C 0.416 175.320 174.900 0.007 0.000 1.207 108 G CA 0.774 45.886 45.100 0.020 0.000 0.987 108 G HN 0.954 nan 8.290 nan 0.000 0.547 109 D N 1.096 121.497 120.400 0.001 0.000 2.462 109 D HA 0.209 4.857 4.640 0.013 0.000 0.221 109 D C 0.366 176.669 176.300 0.005 0.000 1.173 109 D CA -0.222 53.771 54.000 -0.011 0.000 0.831 109 D CB -0.339 40.446 40.800 -0.025 0.000 1.001 109 D HN 0.384 nan 8.370 nan 0.000 0.499 110 N N 0.992 119.704 118.700 0.019 0.000 2.487 110 N HA 0.444 5.192 4.740 0.013 0.000 0.292 110 N C -0.009 175.533 175.510 0.054 0.000 1.108 110 N CA -0.502 52.569 53.050 0.034 0.000 0.956 110 N CB 2.289 40.791 38.487 0.024 0.000 1.176 110 N HN 0.265 nan 8.380 nan 0.000 0.484 111 I N -1.412 119.207 120.570 0.082 0.000 2.693 111 I HA 0.633 4.810 4.170 0.013 0.000 0.303 111 I C -0.674 175.504 176.117 0.103 0.000 1.025 111 I CA -0.984 60.380 61.300 0.106 0.000 1.086 111 I CB 2.204 40.288 38.000 0.141 0.000 1.268 111 I HN 0.376 nan 8.210 nan 0.000 0.440 112 I N 5.446 126.075 120.570 0.098 0.000 2.498 112 I HA 0.583 4.761 4.170 0.013 0.000 0.290 112 I C -1.315 174.875 176.117 0.122 0.000 1.032 112 I CA -0.741 60.583 61.300 0.039 0.000 1.073 112 I CB 1.620 39.629 38.000 0.015 0.000 1.251 112 I HN 0.730 nan 8.210 nan 0.000 0.426 113 F N 6.346 126.356 119.950 0.099 0.000 2.556 113 F HA 0.952 5.486 4.527 0.012 0.000 0.327 113 F C -0.808 175.058 175.800 0.111 0.000 1.059 113 F CA -1.083 56.973 58.000 0.093 0.000 0.953 113 F CB 1.257 40.302 39.000 0.075 0.000 1.227 113 F HN 0.434 nan 8.300 nan 0.000 0.478 114 A N 1.568 124.648 122.820 0.433 0.000 2.356 114 A HA 0.633 4.960 4.320 0.013 0.000 0.310 114 A C -2.003 175.817 177.584 0.393 0.000 1.075 114 A CA -0.558 51.684 52.037 0.341 0.000 0.746 114 A CB 0.513 19.625 19.000 0.187 0.000 1.221 114 A HN 1.088 nan 8.150 nan 0.000 0.443 115 H N 0.921 120.162 119.070 0.285 0.000 2.689 115 H HA 0.698 5.262 4.556 0.013 0.000 0.346 115 H C -1.887 173.571 175.328 0.217 0.000 1.037 115 H CA -0.591 55.573 56.048 0.194 0.000 1.234 115 H CB 1.630 31.492 29.762 0.168 0.000 1.572 115 H HN 0.431 nan 8.280 nan 0.000 0.524 116 V N 5.676 125.384 119.914 -0.343 0.000 2.612 116 V HA 0.725 4.853 4.120 0.013 0.000 0.301 116 V C 0.577 176.549 176.094 -0.204 0.000 1.059 116 V CA 0.150 62.341 62.300 -0.182 0.000 0.886 116 V CB 0.937 32.745 31.823 -0.024 0.000 1.007 116 V HN 1.308 nan 8.190 nan 0.000 0.426 117 G N 4.824 113.579 108.800 -0.075 0.000 2.416 117 G HA2 -0.065 3.902 3.960 0.013 0.000 0.203 117 G HA3 -0.065 3.902 3.960 0.013 0.000 0.203 117 G C -0.357 174.500 174.900 -0.072 0.000 1.227 117 G CA 0.125 45.205 45.100 -0.035 0.000 1.041 117 G HN 0.957 nan 8.290 nan 0.000 0.546 118 D N -0.143 120.268 120.400 0.019 0.000 2.501 118 D HA 0.430 5.078 4.640 0.013 0.000 0.226 118 D C 0.851 177.184 176.300 0.054 0.000 1.198 118 D CA 0.436 54.462 54.000 0.044 0.000 0.830 118 D CB 0.260 41.081 40.800 0.035 0.000 1.014 118 D HN 0.440 nan 8.370 nan 0.000 0.496 119 S N 0.123 115.871 115.700 0.080 0.000 2.632 119 S HA 0.531 5.009 4.470 0.013 0.000 0.267 119 S C 0.278 174.901 174.600 0.038 0.000 1.276 119 S CA -0.541 57.693 58.200 0.057 0.000 0.998 119 S CB 1.353 64.589 63.200 0.060 0.000 0.953 119 S HN 0.161 nan 8.310 nan 0.000 0.547 120 R N 0.471 120.951 120.500 -0.033 0.000 2.795 120 R HA 0.631 4.979 4.340 0.013 0.000 0.275 120 R C -1.153 175.052 176.300 -0.158 0.000 0.981 120 R CA -0.593 55.437 56.100 -0.117 0.000 0.917 120 R CB 1.498 31.775 30.300 -0.039 0.000 1.202 120 R HN 0.499 nan 8.270 nan 0.000 0.469 121 I N 0.860 121.254 120.570 -0.293 0.000 2.498 121 I HA 0.575 4.753 4.170 0.013 0.000 0.290 121 I C 0.061 175.992 176.117 -0.310 0.000 1.032 121 I CA -0.712 60.394 61.300 -0.324 0.000 1.073 121 I CB 2.301 39.949 38.000 -0.587 0.000 1.251 121 I HN 0.727 nan 8.210 nan 0.000 0.426 122 G N 5.970 114.613 108.800 -0.262 0.000 2.672 122 G HA2 0.798 4.765 3.960 0.013 0.000 0.292 122 G HA3 0.798 4.765 3.960 0.013 0.000 0.292 122 G C -1.405 173.270 174.900 -0.374 0.000 1.375 122 G CA -0.525 44.278 45.100 -0.495 0.000 0.890 122 G HN 0.439 nan 8.290 nan 0.000 0.476 123 I N 0.621 120.942 120.570 -0.414 0.000 2.433 123 I HA 0.350 4.528 4.170 0.013 0.000 0.292 123 I C -0.518 175.539 176.117 -0.100 0.000 1.001 123 I CA -1.035 60.169 61.300 -0.161 0.000 1.119 123 I CB 2.354 40.301 38.000 -0.087 0.000 1.289 123 I HN 0.061 nan 8.210 nan 0.000 0.438 124 V N 7.054 127.007 119.914 0.066 0.000 2.350 124 V HA 0.474 4.602 4.120 0.013 0.000 0.276 124 V C -0.029 176.191 176.094 0.209 0.000 1.028 124 V CA -0.471 61.915 62.300 0.143 0.000 0.860 124 V CB 1.271 33.202 31.823 0.181 0.000 0.990 124 V HN 0.681 nan 8.190 nan 0.000 0.453 125 R N 3.807 124.416 120.500 0.182 0.000 2.538 125 R HA 0.434 4.782 4.340 0.013 0.000 0.292 125 R C -0.334 176.061 176.300 0.158 0.000 1.008 125 R CA -0.614 55.592 56.100 0.176 0.000 0.896 125 R CB 1.114 31.517 30.300 0.171 0.000 1.187 125 R HN 0.649 nan 8.270 nan 0.000 0.440 126 Q N 2.318 122.198 119.800 0.134 0.000 2.434 126 Q HA -0.217 4.130 4.340 0.013 0.000 0.299 126 Q C 0.620 176.671 176.000 0.085 0.000 1.286 126 Q CA 1.743 57.609 55.803 0.105 0.000 0.872 126 Q CB -1.292 27.501 28.738 0.090 0.000 1.193 126 Q HN 1.178 nan 8.270 nan 0.000 0.466 127 G N -1.150 107.702 108.800 0.086 0.000 2.143 127 G HA2 -0.338 3.630 3.960 0.013 0.000 0.248 127 G HA3 -0.338 3.630 3.960 0.013 0.000 0.248 127 G C -0.165 174.749 174.900 0.024 0.000 0.991 127 G CA 0.243 45.372 45.100 0.048 0.000 0.689 127 G HN 0.436 nan 8.290 nan 0.000 0.522 128 E N -0.897 119.316 120.200 0.021 0.000 2.256 128 E HA 0.521 4.878 4.350 0.013 0.000 0.268 128 E C -1.205 175.301 176.600 -0.157 0.000 0.877 128 E CA -1.102 55.254 56.400 -0.073 0.000 0.757 128 E CB 1.510 31.147 29.700 -0.105 0.000 1.183 128 E HN 0.236 nan 8.360 nan 0.000 0.418 129 Y N 4.429 124.555 120.300 -0.291 0.000 2.327 129 Y HA 0.221 4.779 4.550 0.013 0.000 0.336 129 Y C -0.734 174.907 175.900 -0.433 0.000 1.035 129 Y CA -0.235 57.712 58.100 -0.254 0.000 1.165 129 Y CB 0.580 38.954 38.460 -0.143 0.000 1.181 129 Y HN 0.465 nan 8.280 nan 0.000 0.494 130 H N 7.463 126.306 119.070 -0.377 0.000 2.539 130 H HA 0.210 4.774 4.556 0.013 0.000 0.332 130 H C -1.094 173.930 175.328 -0.507 0.000 1.031 130 H CA -0.929 54.950 56.048 -0.281 0.000 1.206 130 H CB 1.948 31.610 29.762 -0.166 0.000 1.446 130 H HN 0.622 nan 8.280 nan 0.000 0.496 131 L N 3.929 125.064 121.223 -0.146 0.000 2.360 131 L HA 0.048 4.396 4.340 0.013 0.000 0.276 131 L C 0.511 177.308 176.870 -0.121 0.000 1.121 131 L CA 0.247 55.016 54.840 -0.118 0.000 0.845 131 L CB 0.207 42.310 42.059 0.073 0.000 1.143 131 L HN 0.631 nan 8.230 nan 0.000 0.452 132 L N 2.777 123.871 121.223 -0.215 0.000 2.357 132 L HA 0.128 4.476 4.340 0.013 0.000 0.211 132 L C 0.984 177.781 176.870 -0.121 0.000 1.075 132 L CA 0.587 55.321 54.840 -0.176 0.000 0.830 132 L CB -0.380 41.473 42.059 -0.344 0.000 0.996 132 L HN 0.791 nan 8.230 nan 0.000 0.467 133 T N -3.586 110.790 114.554 -0.297 0.000 2.923 133 T HA 0.417 4.775 4.350 0.013 0.000 0.281 133 T C -0.104 174.460 174.700 -0.227 0.000 0.995 133 T CA -0.586 61.275 62.100 -0.398 0.000 0.985 133 T CB 2.328 70.585 68.868 -1.017 0.000 1.114 133 T HN -0.065 nan 8.240 nan 0.000 0.548 134 S N 0.240 115.832 115.700 -0.181 0.000 2.605 134 S HA 0.382 4.860 4.470 0.013 0.000 0.308 134 S C -1.285 173.314 174.600 -0.002 0.000 1.113 134 S CA -0.748 57.437 58.200 -0.026 0.000 1.049 134 S CB 0.367 63.611 63.200 0.074 0.000 1.001 134 S HN 0.686 nan 8.310 nan 0.000 0.480 135 D N 3.422 123.823 120.400 0.002 0.000 2.472 135 D HA 0.052 4.699 4.640 0.013 0.000 0.248 135 D C 0.100 176.429 176.300 0.048 0.000 1.174 135 D CA 0.710 54.717 54.000 0.013 0.000 0.883 135 D CB 0.092 40.908 40.800 0.026 0.000 1.149 135 D HN 0.600 nan 8.370 nan 0.000 0.488 136 H N 0.903 120.038 119.070 0.110 0.000 3.224 136 H HA 0.272 4.835 4.556 0.013 0.000 0.265 136 H C 0.370 175.712 175.328 0.024 0.000 1.461 136 H CA -0.458 55.614 56.048 0.041 0.000 1.509 136 H CB -0.013 29.739 29.762 -0.017 0.000 1.686 136 H HN 0.213 nan 8.280 nan 0.000 0.514 137 S N 1.744 117.522 115.700 0.131 0.000 2.632 137 S HA 0.194 4.672 4.470 0.013 0.000 0.289 137 S C 0.808 175.432 174.600 0.040 0.000 1.115 137 S CA -1.093 57.148 58.200 0.070 0.000 0.889 137 S CB 1.677 64.907 63.200 0.050 0.000 1.116 137 S HN 0.483 nan 8.310 nan 0.000 0.486 138 L N 1.845 123.078 121.223 0.017 0.000 2.017 138 L HA -0.054 4.294 4.340 0.013 0.000 0.208 138 L C 2.478 179.318 176.870 -0.050 0.000 1.073 138 L CA 2.273 57.106 54.840 -0.012 0.000 0.745 138 L CB -0.480 41.573 42.059 -0.011 0.000 0.894 138 L HN 0.815 nan 8.230 nan 0.000 0.432 139 V N -2.089 117.780 119.914 -0.074 0.000 2.427 139 V HA -0.174 3.954 4.120 0.013 0.000 0.248 139 V C 2.081 178.143 176.094 -0.054 0.000 1.051 139 V CA 1.999 64.225 62.300 -0.124 0.000 1.048 139 V CB -1.055 30.669 31.823 -0.166 0.000 0.666 139 V HN 0.499 nan 8.190 nan 0.000 0.456 140 N N 0.667 119.362 118.700 -0.008 0.000 2.381 140 N HA -0.088 4.660 4.740 0.013 0.000 0.182 140 N C 1.834 177.357 175.510 0.020 0.000 1.025 140 N CA 1.581 54.642 53.050 0.019 0.000 0.888 140 N CB -0.248 38.270 38.487 0.052 0.000 0.965 140 N HN 0.701 nan 8.380 nan 0.000 0.438 141 E N 0.246 120.452 120.200 0.010 0.000 2.152 141 E HA 0.016 4.374 4.350 0.013 0.000 0.192 141 E C 1.778 178.373 176.600 -0.008 0.000 0.983 141 E CA 0.331 56.734 56.400 0.005 0.000 0.818 141 E CB 0.087 29.788 29.700 0.001 0.000 0.758 141 E HN 0.296 nan 8.360 nan 0.000 0.467 142 L N 0.239 121.446 121.223 -0.027 0.000 2.093 142 L HA -0.141 4.207 4.340 0.013 0.000 0.208 142 L C 2.374 179.233 176.870 -0.020 0.000 1.085 142 L CA 0.563 55.383 54.840 -0.033 0.000 0.755 142 L CB -0.230 41.789 42.059 -0.067 0.000 0.904 142 L HN 0.050 nan 8.230 nan 0.000 0.435 143 V N 0.496 120.401 119.914 -0.015 0.000 2.307 143 V HA -0.286 3.842 4.120 0.013 0.000 0.245 143 V C 2.529 178.626 176.094 0.006 0.000 1.045 143 V CA 2.117 64.416 62.300 -0.002 0.000 1.024 143 V CB -0.471 31.355 31.823 0.004 0.000 0.651 143 V HN 0.487 nan 8.190 nan 0.000 0.449 144 K N 1.123 121.530 120.400 0.011 0.000 2.211 144 K HA -0.028 4.300 4.320 0.013 0.000 0.203 144 K C 1.754 178.359 176.600 0.009 0.000 1.050 144 K CA 1.526 57.822 56.287 0.015 0.000 0.945 144 K CB -0.284 32.230 32.500 0.024 0.000 0.732 144 K HN 0.385 nan 8.250 nan 0.000 0.451 145 A N 0.402 123.224 122.820 0.004 0.000 2.251 145 A HA 0.270 4.598 4.320 0.013 0.000 0.209 145 A C 1.248 178.832 177.584 0.001 0.000 1.187 145 A CA 0.432 52.470 52.037 0.001 0.000 0.823 145 A CB -0.547 18.451 19.000 -0.002 0.000 0.846 145 A HN 0.582 nan 8.150 nan 0.000 0.486 146 G N -0.755 108.046 108.800 0.002 0.000 2.198 146 G HA2 -0.270 3.697 3.960 0.013 0.000 0.257 146 G HA3 -0.270 3.697 3.960 0.013 0.000 0.257 146 G C 0.417 175.318 174.900 0.001 0.000 1.042 146 G CA 0.550 45.652 45.100 0.003 0.000 0.791 146 G HN 0.601 nan 8.290 nan 0.000 0.502 147 Q N -1.390 118.408 119.800 -0.003 0.000 2.280 147 Q HA 0.477 4.825 4.340 0.013 0.000 0.228 147 Q C 0.863 176.860 176.000 -0.006 0.000 0.857 147 Q CA 0.322 56.122 55.803 -0.004 0.000 0.939 147 Q CB 1.179 29.913 28.738 -0.008 0.000 1.114 147 Q HN 0.556 nan 8.270 nan 0.000 0.514 148 L N 0.704 121.922 121.223 -0.008 0.000 2.424 148 L HA 0.399 4.747 4.340 0.013 0.000 0.258 148 L C 0.011 176.881 176.870 0.001 0.000 0.995 148 L CA -0.788 54.048 54.840 -0.006 0.000 0.821 148 L CB 2.441 44.486 42.059 -0.024 0.000 1.383 148 L HN 0.015 nan 8.230 nan 0.000 0.410 149 T N -2.755 111.804 114.554 0.008 0.000 2.847 149 T HA 0.194 4.552 4.350 0.013 0.000 0.279 149 T C 0.788 175.496 174.700 0.012 0.000 0.984 149 T CA -0.355 61.752 62.100 0.011 0.000 0.988 149 T CB 1.649 70.525 68.868 0.014 0.000 1.040 149 T HN 0.672 nan 8.240 nan 0.000 0.528 150 E N 0.022 120.231 120.200 0.015 0.000 2.058 150 E HA -0.160 4.198 4.350 0.013 0.000 0.194 150 E C 2.056 178.668 176.600 0.020 0.000 0.997 150 E CA 1.687 58.097 56.400 0.018 0.000 0.801 150 E CB -0.103 29.609 29.700 0.020 0.000 0.746 150 E HN 0.881 nan 8.360 nan 0.000 0.450 151 E N 0.036 120.248 120.200 0.020 0.000 2.150 151 E HA -0.216 4.141 4.350 0.013 0.000 0.193 151 E C 1.694 178.310 176.600 0.027 0.000 0.985 151 E CA 1.045 57.458 56.400 0.021 0.000 0.814 151 E CB 0.056 29.767 29.700 0.018 0.000 0.752 151 E HN 0.302 nan 8.360 nan 0.000 0.466 152 E N 0.031 120.248 120.200 0.028 0.000 2.106 152 E HA -0.139 4.218 4.350 0.013 0.000 0.192 152 E C 1.923 178.555 176.600 0.054 0.000 0.984 152 E CA 0.903 57.327 56.400 0.040 0.000 0.806 152 E CB -0.042 29.678 29.700 0.034 0.000 0.750 152 E HN 0.342 nan 8.360 nan 0.000 0.458 153 A N 1.104 123.944 122.820 0.033 0.000 1.968 153 A HA 0.015 4.343 4.320 0.013 0.000 0.217 153 A C 2.299 179.917 177.584 0.056 0.000 1.169 153 A CA 1.289 53.343 52.037 0.028 0.000 0.638 153 A CB -0.361 18.639 19.000 -0.000 0.000 0.812 153 A HN 0.274 nan 8.150 nan 0.000 0.446 154 A N 0.100 122.947 122.820 0.044 0.000 2.066 154 A HA 0.064 4.392 4.320 0.013 0.000 0.218 154 A C 1.898 179.510 177.584 0.046 0.000 1.157 154 A CA 1.654 53.715 52.037 0.039 0.000 0.670 154 A CB -0.473 18.541 19.000 0.024 0.000 0.804 154 A HN 0.975 nan 8.150 nan 0.000 0.453 155 S N -1.184 114.551 115.700 0.058 0.000 2.624 155 S HA 0.254 4.732 4.470 0.013 0.000 0.246 155 S C -0.014 174.631 174.600 0.075 0.000 1.072 155 S CA -0.520 57.710 58.200 0.050 0.000 1.045 155 S CB -0.718 62.499 63.200 0.029 0.000 0.851 155 S HN 0.532 nan 8.310 nan 0.000 0.480 156 H N 3.115 122.187 119.070 0.004 0.000 2.767 156 H HA 0.374 4.938 4.556 0.013 0.000 0.316 156 H C -1.887 173.444 175.328 0.003 0.000 1.059 156 H CA -1.221 54.830 56.048 0.005 0.000 1.461 156 H CB 0.984 30.750 29.762 0.008 0.000 1.475 156 H HN 0.078 nan 8.280 nan 0.000 0.531 157 P HA 0.001 nan 4.420 nan 0.000 0.245 157 P C -0.479 176.669 177.300 -0.253 0.000 1.212 157 P CA 0.563 63.505 63.100 -0.262 0.000 0.774 157 P CB 0.391 31.960 31.700 -0.219 0.000 0.999 158 Q N 0.145 119.732 119.800 -0.354 0.000 2.235 158 Q HA 0.544 4.892 4.340 0.013 0.000 0.256 158 Q C 0.419 176.454 176.000 0.058 0.000 0.951 158 Q CA -0.720 55.031 55.803 -0.086 0.000 0.890 158 Q CB 1.281 30.020 28.738 0.002 0.000 1.279 158 Q HN -0.078 nan 8.270 nan 0.000 0.444 159 K N 1.796 122.221 120.400 0.041 0.000 2.276 159 K HA 0.103 4.431 4.320 0.013 0.000 0.259 159 K C 0.071 176.716 176.600 0.074 0.000 1.001 159 K CA -0.414 55.904 56.287 0.051 0.000 0.927 159 K CB 0.030 32.547 32.500 0.028 0.000 0.969 159 K HN 0.561 nan 8.250 nan 0.000 0.490 160 N N 0.215 118.952 118.700 0.062 0.000 2.458 160 N HA 0.137 4.885 4.740 0.013 0.000 0.258 160 N C -0.659 174.881 175.510 0.050 0.000 1.219 160 N CA 0.051 53.136 53.050 0.059 0.000 0.902 160 N CB 0.273 38.788 38.487 0.045 0.000 1.076 160 N HN 0.519 nan 8.380 nan 0.000 0.455 161 I N 2.691 123.289 120.570 0.048 0.000 2.339 161 I HA 0.304 4.482 4.170 0.013 0.000 0.290 161 I C 0.688 176.828 176.117 0.038 0.000 0.994 161 I CA -0.421 60.903 61.300 0.040 0.000 1.191 161 I CB 1.222 39.244 38.000 0.038 0.000 1.343 161 I HN 0.361 nan 8.210 nan 0.000 0.458 162 I N 5.806 126.399 120.570 0.038 0.000 2.474 162 I HA 0.103 4.281 4.170 0.013 0.000 0.287 162 I C 1.218 177.358 176.117 0.039 0.000 1.048 162 I CA 0.207 61.534 61.300 0.045 0.000 1.383 162 I CB 1.210 39.235 38.000 0.041 0.000 1.412 162 I HN 0.850 nan 8.210 nan 0.000 0.531 163 T N 3.012 117.595 114.554 0.048 0.000 3.022 163 T HA 0.181 4.539 4.350 0.013 0.000 0.250 163 T C 0.239 174.933 174.700 -0.009 0.000 1.060 163 T CA -0.173 61.938 62.100 0.019 0.000 1.013 163 T CB 0.082 68.960 68.868 0.017 0.000 0.982 163 T HN 0.736 nan 8.240 nan 0.000 0.508 164 Q N 0.552 120.353 119.800 0.002 0.000 2.482 164 Q HA 0.675 5.023 4.340 0.013 0.000 0.286 164 Q C -1.454 174.549 176.000 0.005 0.000 1.007 164 Q CA -1.093 54.696 55.803 -0.025 0.000 0.801 164 Q CB 1.969 30.651 28.738 -0.093 0.000 1.455 164 Q HN 0.248 nan 8.270 nan 0.000 0.398 165 S N 0.299 115.996 115.700 -0.005 0.000 2.615 165 S HA 0.604 5.081 4.470 0.013 0.000 0.269 165 S C -0.903 173.697 174.600 -0.000 0.000 1.161 165 S CA -0.960 57.244 58.200 0.006 0.000 0.817 165 S CB 0.902 64.112 63.200 0.017 0.000 1.131 165 S HN 0.656 nan 8.310 nan 0.000 0.467 166 I N 1.641 122.214 120.570 0.005 0.000 2.371 166 I HA 0.525 4.703 4.170 0.013 0.000 0.290 166 I C 1.124 177.255 176.117 0.024 0.000 1.028 166 I CA 0.655 61.958 61.300 0.005 0.000 1.345 166 I CB 0.768 38.768 38.000 -0.000 0.000 1.407 166 I HN 1.272 nan 8.210 nan 0.000 0.501 167 G N 4.962 113.791 108.800 0.049 0.000 2.186 167 G HA2 -0.129 3.839 3.960 0.013 0.000 0.130 167 G HA3 -0.129 3.839 3.960 0.013 0.000 0.130 167 G C -0.373 174.638 174.900 0.185 0.000 1.031 167 G CA -0.384 44.785 45.100 0.116 0.000 0.697 167 G HN 0.699 nan 8.290 nan 0.000 0.494 168 Q N -1.188 118.656 119.800 0.073 0.000 2.359 168 Q HA 0.869 5.217 4.340 0.013 0.000 0.275 168 Q C 1.251 176.982 176.000 -0.450 0.000 1.082 168 Q CA -0.273 55.505 55.803 -0.041 0.000 0.849 168 Q CB 1.803 30.507 28.738 -0.056 0.000 1.377 168 Q HN 0.737 nan 8.270 nan 0.000 0.452 169 A N 1.469 123.883 122.820 -0.676 0.000 1.898 169 A HA -0.043 4.285 4.320 0.013 0.000 0.216 169 A C 0.617 177.925 177.584 -0.460 0.000 1.181 169 A CA 0.868 52.329 52.037 -0.960 0.000 0.620 169 A CB -0.494 18.169 19.000 -0.562 0.000 0.819 169 A HN 0.748 nan 8.150 nan 0.000 0.442 170 N N 0.246 118.784 118.700 -0.271 0.000 2.493 170 N HA 0.368 5.116 4.740 0.013 0.000 0.275 170 N C -2.893 172.530 175.510 -0.146 0.000 1.186 170 N CA -1.562 51.386 53.050 -0.170 0.000 0.978 170 N CB -0.063 38.352 38.487 -0.120 0.000 1.184 170 N HN 0.026 nan 8.380 nan 0.000 0.487 171 P HA -0.000 nan 4.420 nan 0.000 0.268 171 P C -0.128 177.119 177.300 -0.087 0.000 1.205 171 P CA -0.341 62.705 63.100 -0.090 0.000 0.771 171 P CB 0.569 32.226 31.700 -0.073 0.000 0.858 172 V N 0.729 120.596 119.914 -0.080 0.000 2.785 172 V HA 0.401 4.529 4.120 0.013 0.000 0.300 172 V C -0.237 175.809 176.094 -0.080 0.000 1.062 172 V CA -0.371 61.879 62.300 -0.084 0.000 1.029 172 V CB 1.008 32.788 31.823 -0.072 0.000 1.024 172 V HN 0.423 nan 8.190 nan 0.000 0.477 173 E N 6.004 126.141 120.200 -0.105 0.000 2.183 173 E HA 0.432 4.790 4.350 0.013 0.000 0.250 173 E C -2.646 173.906 176.600 -0.079 0.000 0.901 173 E CA -1.827 54.521 56.400 -0.087 0.000 0.741 173 E CB 1.269 30.910 29.700 -0.098 0.000 1.182 173 E HN 0.731 nan 8.360 nan 0.000 0.425 174 P HA 0.094 nan 4.420 nan 0.000 0.274 174 P C -0.617 176.765 177.300 0.137 0.000 1.237 174 P CA -0.314 62.831 63.100 0.074 0.000 0.793 174 P CB 0.936 32.678 31.700 0.070 0.000 0.977 175 D N 1.355 121.924 120.400 0.282 0.000 2.177 175 D HA 0.435 5.083 4.640 0.013 0.000 0.247 175 D C -0.017 176.441 176.300 0.264 0.000 1.063 175 D CA -0.039 54.143 54.000 0.304 0.000 0.867 175 D CB 0.992 42.079 40.800 0.478 0.000 1.168 175 D HN 0.220 nan 8.370 nan 0.000 0.445 176 L N 0.995 122.264 121.223 0.077 0.000 2.346 176 L HA 0.740 5.088 4.340 0.013 0.000 0.274 176 L C 0.590 177.225 176.870 -0.391 0.000 1.007 176 L CA -0.725 54.033 54.840 -0.137 0.000 0.818 176 L CB 2.311 44.318 42.059 -0.087 0.000 1.284 176 L HN 0.360 nan 8.230 nan 0.000 0.424 177 G N 1.515 109.726 108.800 -0.983 0.000 2.667 177 G HA2 0.654 4.622 3.960 0.013 0.000 0.298 177 G HA3 0.654 4.622 3.960 0.013 0.000 0.298 177 G C -1.684 172.858 174.900 -0.597 0.000 1.377 177 G CA -0.417 44.176 45.100 -0.844 0.000 0.964 177 G HN 0.265 nan 8.290 nan 0.000 0.493 178 V N 2.477 122.157 119.914 -0.391 0.000 2.555 178 V HA 0.610 4.738 4.120 0.013 0.000 0.302 178 V C -0.587 175.301 176.094 -0.344 0.000 1.038 178 V CA -0.724 61.437 62.300 -0.231 0.000 0.887 178 V CB 1.547 33.268 31.823 -0.169 0.000 0.991 178 V HN 0.774 nan 8.190 nan 0.000 0.434 179 H N 3.177 122.232 119.070 -0.025 0.000 2.930 179 H HA 0.468 5.031 4.556 0.013 0.000 0.371 179 H C -1.180 174.146 175.328 -0.003 0.000 1.169 179 H CA -0.769 55.280 56.048 0.002 0.000 1.157 179 H CB 2.783 32.575 29.762 0.051 0.000 1.789 179 H HN 0.512 nan 8.280 nan 0.000 0.547 180 L N 2.709 123.991 121.223 0.098 0.000 2.292 180 L HA 0.255 4.603 4.340 0.013 0.000 0.284 180 L C -1.164 175.733 176.870 0.044 0.000 1.065 180 L CA -0.448 54.420 54.840 0.047 0.000 0.806 180 L CB 0.392 42.459 42.059 0.012 0.000 1.175 180 L HN 0.319 nan 8.230 nan 0.000 0.431 181 L N 4.978 126.211 121.223 0.017 0.000 2.275 181 L HA 0.457 4.805 4.340 0.013 0.000 0.288 181 L C 0.189 177.036 176.870 -0.039 0.000 1.046 181 L CA 0.126 54.958 54.840 -0.014 0.000 0.805 181 L CB 1.231 43.271 42.059 -0.032 0.000 1.193 181 L HN 0.686 nan 8.230 nan 0.000 0.426 182 E N 1.660 121.834 120.200 -0.044 0.000 2.280 182 E HA 0.284 4.642 4.350 0.013 0.000 0.261 182 E C -0.582 175.962 176.600 -0.094 0.000 1.088 182 E CA -0.754 55.615 56.400 -0.052 0.000 0.915 182 E CB 0.815 30.497 29.700 -0.030 0.000 1.141 182 E HN 0.455 nan 8.360 nan 0.000 0.433 183 E N -0.225 119.919 120.200 -0.094 0.000 2.415 183 E HA 0.157 4.515 4.350 0.013 0.000 0.263 183 E C 0.523 177.043 176.600 -0.134 0.000 0.995 183 E CA 0.925 57.240 56.400 -0.141 0.000 0.915 183 E CB 0.469 30.112 29.700 -0.095 0.000 0.951 183 E HN 0.750 nan 8.360 nan 0.000 0.449 184 G N 3.309 111.961 108.800 -0.247 0.000 2.195 184 G HA2 -0.225 3.743 3.960 0.013 0.000 0.246 184 G HA3 -0.225 3.743 3.960 0.013 0.000 0.246 184 G C -0.096 174.726 174.900 -0.130 0.000 0.984 184 G CA -0.058 44.973 45.100 -0.114 0.000 0.633 184 G HN 0.572 nan 8.290 nan 0.000 0.525 185 D N -0.064 120.219 120.400 -0.194 0.000 2.399 185 D HA 0.484 5.131 4.640 0.013 0.000 0.241 185 D C -0.082 176.076 176.300 -0.237 0.000 1.133 185 D CA 0.532 54.464 54.000 -0.114 0.000 0.890 185 D CB 0.306 41.060 40.800 -0.078 0.000 1.201 185 D HN 0.276 nan 8.370 nan 0.000 0.432 186 Y N 0.822 121.174 120.300 0.087 0.000 2.328 186 Y HA 0.305 4.863 4.550 0.013 0.000 0.333 186 Y C 0.022 175.933 175.900 0.019 0.000 0.958 186 Y CA -1.099 57.054 58.100 0.089 0.000 1.167 186 Y CB 1.329 39.848 38.460 0.098 0.000 1.151 186 Y HN 0.162 nan 8.280 nan 0.000 0.470 187 L N 4.839 126.127 121.223 0.108 0.000 2.319 187 L HA 0.528 4.876 4.340 0.013 0.000 0.280 187 L C -0.835 176.070 176.870 0.059 0.000 1.099 187 L CA -0.205 54.658 54.840 0.038 0.000 0.828 187 L CB 0.642 42.701 42.059 -0.001 0.000 1.150 187 L HN 0.436 nan 8.230 nan 0.000 0.442 188 V N 6.471 126.401 119.914 0.026 0.000 2.326 188 V HA 0.367 4.495 4.120 0.013 0.000 0.281 188 V C -0.358 175.739 176.094 0.006 0.000 1.015 188 V CA -0.640 61.691 62.300 0.052 0.000 0.823 188 V CB 1.420 33.326 31.823 0.140 0.000 1.009 188 V HN 0.495 nan 8.190 nan 0.000 0.436 189 V N 5.889 125.798 119.914 -0.008 0.000 2.370 189 V HA 0.568 4.696 4.120 0.013 0.000 0.283 189 V C -0.153 175.932 176.094 -0.016 0.000 1.023 189 V CA -0.511 61.769 62.300 -0.033 0.000 0.857 189 V CB 1.503 33.304 31.823 -0.037 0.000 0.985 189 V HN 1.119 nan 8.190 nan 0.000 0.443 190 N N 2.345 121.035 118.700 -0.016 0.000 2.329 190 N HA 0.614 5.362 4.740 0.013 0.000 0.282 190 N C -0.517 174.989 175.510 -0.006 0.000 1.198 190 N CA -0.667 52.376 53.050 -0.011 0.000 0.790 190 N CB 1.946 40.427 38.487 -0.010 0.000 1.579 190 N HN 0.551 nan 8.380 nan 0.000 0.475 191 S N -0.507 115.190 115.700 -0.004 0.000 2.655 191 S HA 0.128 4.606 4.470 0.013 0.000 0.265 191 S C 0.526 175.123 174.600 -0.004 0.000 1.240 191 S CA -0.123 58.080 58.200 0.004 0.000 0.986 191 S CB 0.638 63.843 63.200 0.009 0.000 0.985 191 S HN 0.752 nan 8.310 nan 0.000 0.562 192 D N -0.031 120.369 120.400 0.001 0.000 2.312 192 D HA 0.004 4.652 4.640 0.013 0.000 0.211 192 D C 1.763 178.055 176.300 -0.013 0.000 0.964 192 D CA 1.063 55.060 54.000 -0.005 0.000 0.877 192 D CB -1.180 39.623 40.800 0.004 0.000 0.924 192 D HN 0.690 nan 8.370 nan 0.000 0.515 193 G N 0.603 109.395 108.800 -0.012 0.000 2.479 193 G HA2 -0.191 3.776 3.960 0.013 0.000 0.220 193 G HA3 -0.191 3.776 3.960 0.013 0.000 0.220 193 G C 1.465 176.348 174.900 -0.029 0.000 1.115 193 G CA 0.891 45.980 45.100 -0.018 0.000 0.757 193 G HN 0.351 nan 8.290 nan 0.000 0.560 194 L N 1.024 122.226 121.223 -0.034 0.000 2.071 194 L HA 0.102 4.450 4.340 0.013 0.000 0.201 194 L C 3.022 179.855 176.870 -0.061 0.000 1.076 194 L CA 2.469 57.281 54.840 -0.047 0.000 0.755 194 L CB -0.780 41.250 42.059 -0.047 0.000 0.915 194 L HN 0.214 nan 8.230 nan 0.000 0.445 195 T N -3.128 111.388 114.554 -0.064 0.000 3.072 195 T HA -0.017 4.341 4.350 0.013 0.000 0.266 195 T C 1.544 176.203 174.700 -0.068 0.000 1.127 195 T CA 0.838 62.885 62.100 -0.088 0.000 1.107 195 T CB -0.591 68.221 68.868 -0.094 0.000 0.910 195 T HN 0.288 nan 8.240 nan 0.000 0.513 196 N N 0.924 119.597 118.700 -0.045 0.000 2.354 196 N HA 0.125 4.873 4.740 0.013 0.000 0.179 196 N C 1.514 177.003 175.510 -0.035 0.000 1.021 196 N CA 0.740 53.770 53.050 -0.033 0.000 0.887 196 N CB -0.152 38.324 38.487 -0.019 0.000 0.974 196 N HN 0.335 nan 8.380 nan 0.000 0.437 197 M N -0.303 119.273 119.600 -0.039 0.000 2.486 197 M HA 0.179 4.666 4.480 0.013 0.000 0.264 197 M C -0.138 176.134 176.300 -0.046 0.000 1.125 197 M CA 0.311 55.590 55.300 -0.035 0.000 1.144 197 M CB -0.267 32.315 32.600 -0.031 0.000 1.353 197 M HN -0.089 nan 8.290 nan 0.000 0.466 198 L N 0.309 121.492 121.223 -0.066 0.000 2.365 198 L HA 0.372 4.720 4.340 0.013 0.000 0.273 198 L C 0.460 177.257 176.870 -0.122 0.000 1.000 198 L CA -0.617 54.172 54.840 -0.086 0.000 0.819 198 L CB 1.796 43.800 42.059 -0.092 0.000 1.284 198 L HN 0.161 nan 8.230 nan 0.000 0.418 199 S N 1.912 117.540 115.700 -0.121 0.000 2.614 199 S HA 0.256 4.734 4.470 0.013 0.000 0.265 199 S C 0.919 175.381 174.600 -0.231 0.000 1.303 199 S CA -0.426 57.684 58.200 -0.150 0.000 1.000 199 S CB 0.613 63.749 63.200 -0.106 0.000 0.935 199 S HN 0.593 nan 8.310 nan 0.000 0.551 200 N N 1.441 119.959 118.700 -0.302 0.000 2.166 200 N HA -0.066 4.682 4.740 0.013 0.000 0.186 200 N C 1.941 177.307 175.510 -0.240 0.000 1.019 200 N CA 1.627 54.399 53.050 -0.463 0.000 0.856 200 N CB -1.281 36.938 38.487 -0.446 0.000 0.993 200 N HN 0.809 nan 8.380 nan 0.000 0.426 201 A N 1.015 123.749 122.820 -0.144 0.000 1.933 201 A HA -0.134 4.194 4.320 0.013 0.000 0.218 201 A C 1.763 179.294 177.584 -0.088 0.000 1.175 201 A CA 1.565 53.549 52.037 -0.089 0.000 0.628 201 A CB -0.331 18.629 19.000 -0.065 0.000 0.814 201 A HN 0.091 nan 8.150 nan 0.000 0.444 202 D N -0.175 120.164 120.400 -0.102 0.000 2.149 202 D HA -0.039 4.609 4.640 0.013 0.000 0.201 202 D C 1.826 178.067 176.300 -0.097 0.000 0.972 202 D CA 0.796 54.744 54.000 -0.087 0.000 0.835 202 D CB -0.276 40.478 40.800 -0.077 0.000 0.966 202 D HN 0.497 nan 8.370 nan 0.000 0.476 203 I N 1.101 121.593 120.570 -0.130 0.000 2.163 203 I HA -0.285 3.893 4.170 0.013 0.000 0.243 203 I C 2.418 178.476 176.117 -0.099 0.000 1.085 203 I CA 1.122 62.349 61.300 -0.123 0.000 1.347 203 I CB -0.183 37.713 38.000 -0.173 0.000 1.044 203 I HN -0.066 nan 8.210 nan 0.000 0.408 204 A N 0.268 123.041 122.820 -0.078 0.000 1.883 204 A HA -0.227 4.100 4.320 0.013 0.000 0.217 204 A C 2.383 179.916 177.584 -0.085 0.000 1.186 204 A CA 2.546 54.549 52.037 -0.056 0.000 0.624 204 A CB -1.191 17.799 19.000 -0.017 0.000 0.822 204 A HN 0.391 nan 8.150 nan 0.000 0.444 205 T N -0.172 114.337 114.554 -0.074 0.000 2.720 205 T HA -0.151 4.206 4.350 0.013 0.000 0.268 205 T C 1.873 176.522 174.700 -0.086 0.000 1.037 205 T CA 1.708 63.767 62.100 -0.068 0.000 1.144 205 T CB -0.513 68.321 68.868 -0.056 0.000 0.864 205 T HN 0.174 nan 8.240 nan 0.000 0.444 206 V N 1.434 121.289 119.914 -0.098 0.000 2.343 206 V HA -0.095 4.032 4.120 0.013 0.000 0.247 206 V C 2.405 178.399 176.094 -0.166 0.000 1.051 206 V CA 1.452 63.688 62.300 -0.108 0.000 1.036 206 V CB -0.624 31.139 31.823 -0.099 0.000 0.654 206 V HN 0.465 nan 8.190 nan 0.000 0.451 207 L N -0.628 120.450 121.223 -0.241 0.000 2.465 207 L HA -0.070 4.277 4.340 0.013 0.000 0.224 207 L C 2.301 178.916 176.870 -0.425 0.000 1.145 207 L CA 1.196 55.756 54.840 -0.468 0.000 0.834 207 L CB -0.504 41.129 42.059 -0.710 0.000 0.944 207 L HN 0.312 nan 8.230 nan 0.000 0.451 208 T N -1.043 113.386 114.554 -0.209 0.000 3.081 208 T HA 0.039 4.397 4.350 0.013 0.000 0.250 208 T C 0.915 175.578 174.700 -0.061 0.000 1.100 208 T CA 0.003 62.046 62.100 -0.096 0.000 1.038 208 T CB 0.031 68.871 68.868 -0.046 0.000 0.962 208 T HN 0.297 nan 8.240 nan 0.000 0.516 209 Q N 1.217 120.967 119.800 -0.083 0.000 2.524 209 Q HA 0.104 4.452 4.340 0.013 0.000 0.246 209 Q C -0.071 175.902 176.000 -0.045 0.000 1.063 209 Q CA 0.404 56.173 55.803 -0.057 0.000 0.945 209 Q CB 0.464 29.164 28.738 -0.063 0.000 1.292 209 Q HN 0.353 nan 8.270 nan 0.000 0.518 210 E N 1.771 121.954 120.200 -0.030 0.000 2.122 210 E HA 0.111 4.468 4.350 0.013 0.000 0.288 210 E C -0.832 175.752 176.600 -0.028 0.000 1.260 210 E CA 0.046 56.432 56.400 -0.023 0.000 1.344 210 E CB 0.303 29.997 29.700 -0.011 0.000 1.337 210 E HN 0.204 nan 8.360 nan 0.000 0.484 211 K N -0.001 120.375 120.400 -0.040 0.000 2.409 211 K HA 0.342 4.670 4.320 0.013 0.000 0.252 211 K C 0.144 176.719 176.600 -0.041 0.000 1.036 211 K CA -0.882 55.383 56.287 -0.036 0.000 0.871 211 K CB 1.513 33.990 32.500 -0.038 0.000 1.374 211 K HN 0.162 nan 8.250 nan 0.000 0.459 212 T N -1.235 113.303 114.554 -0.027 0.000 2.813 212 T HA 0.068 4.426 4.350 0.013 0.000 0.297 212 T C 1.196 175.884 174.700 -0.019 0.000 1.036 212 T CA -0.528 61.561 62.100 -0.019 0.000 1.044 212 T CB 0.465 69.333 68.868 -0.001 0.000 0.993 212 T HN 0.413 nan 8.240 nan 0.000 0.535 213 L N 0.676 121.898 121.223 -0.000 0.000 2.083 213 L HA -0.009 4.339 4.340 0.013 0.000 0.209 213 L C 2.107 178.982 176.870 0.009 0.000 1.083 213 L CA 1.831 56.685 54.840 0.024 0.000 0.752 213 L CB -0.974 41.124 42.059 0.065 0.000 0.899 213 L HN 0.723 nan 8.230 nan 0.000 0.433 214 D N -0.653 119.750 120.400 0.006 0.000 2.144 214 D HA -0.151 4.497 4.640 0.013 0.000 0.200 214 D C 1.722 178.012 176.300 -0.016 0.000 0.978 214 D CA 1.135 55.132 54.000 -0.004 0.000 0.833 214 D CB -0.058 40.741 40.800 -0.002 0.000 0.961 214 D HN 0.351 nan 8.370 nan 0.000 0.470 215 D N 0.560 120.950 120.400 -0.017 0.000 2.144 215 D HA -0.072 4.576 4.640 0.013 0.000 0.200 215 D C 1.926 178.206 176.300 -0.034 0.000 0.978 215 D CA 0.713 54.699 54.000 -0.023 0.000 0.833 215 D CB -0.019 40.769 40.800 -0.021 0.000 0.961 215 D HN 0.210 nan 8.370 nan 0.000 0.470 216 K N 0.321 120.695 120.400 -0.042 0.000 2.097 216 K HA -0.097 4.231 4.320 0.013 0.000 0.206 216 K C 1.813 178.380 176.600 -0.057 0.000 1.049 216 K CA 0.654 56.903 56.287 -0.063 0.000 0.933 216 K CB -0.021 32.425 32.500 -0.091 0.000 0.717 216 K HN -0.009 nan 8.250 nan 0.000 0.442 217 N N 1.280 119.957 118.700 -0.040 0.000 2.188 217 N HA -0.167 4.581 4.740 0.013 0.000 0.184 217 N C 1.796 177.282 175.510 -0.041 0.000 1.018 217 N CA 1.231 54.259 53.050 -0.036 0.000 0.858 217 N CB 0.089 38.561 38.487 -0.025 0.000 0.989 217 N HN 0.123 nan 8.380 nan 0.000 0.426 218 Q N 0.621 120.398 119.800 -0.038 0.000 2.123 218 Q HA -0.027 4.321 4.340 0.013 0.000 0.199 218 Q C 1.096 177.070 176.000 -0.044 0.000 0.966 218 Q CA 1.396 57.174 55.803 -0.041 0.000 0.845 218 Q CB -0.233 28.484 28.738 -0.034 0.000 0.907 218 Q HN 0.204 nan 8.270 nan 0.000 0.439 219 D N -0.203 120.173 120.400 -0.039 0.000 2.144 219 D HA -0.144 4.504 4.640 0.013 0.000 0.199 219 D C 1.727 178.003 176.300 -0.039 0.000 0.984 219 D CA 0.814 54.794 54.000 -0.034 0.000 0.834 219 D CB -0.087 40.692 40.800 -0.036 0.000 0.955 219 D HN 0.298 nan 8.370 nan 0.000 0.465 220 L N 0.342 121.535 121.223 -0.050 0.000 2.042 220 L HA -0.182 4.166 4.340 0.013 0.000 0.210 220 L C 2.390 179.227 176.870 -0.055 0.000 1.076 220 L CA 1.007 55.815 54.840 -0.054 0.000 0.749 220 L CB -0.387 41.639 42.059 -0.056 0.000 0.893 220 L HN 0.149 nan 8.230 nan 0.000 0.432 221 I N -4.080 116.454 120.570 -0.060 0.000 2.584 221 I HA -0.073 4.105 4.170 0.013 0.000 0.255 221 I C 2.189 178.247 176.117 -0.097 0.000 1.145 221 I CA 1.155 62.413 61.300 -0.069 0.000 1.462 221 I CB -0.848 37.114 38.000 -0.063 0.000 1.102 221 I HN -0.088 nan 8.210 nan 0.000 0.433 222 T N 1.573 116.063 114.554 -0.108 0.000 2.708 222 T HA -0.114 4.244 4.350 0.013 0.000 0.266 222 T C 1.798 176.381 174.700 -0.195 0.000 1.037 222 T CA 2.133 64.119 62.100 -0.191 0.000 1.146 222 T CB -0.434 68.364 68.868 -0.118 0.000 0.865 222 T HN 0.342 nan 8.240 nan 0.000 0.435 223 L N 1.460 122.661 121.223 -0.037 0.000 1.994 223 L HA 0.081 4.429 4.340 0.013 0.000 0.208 223 L C 2.684 179.558 176.870 0.006 0.000 1.071 223 L CA 1.959 56.826 54.840 0.044 0.000 0.745 223 L CB -1.204 40.868 42.059 0.022 0.000 0.892 223 L HN 0.234 nan 8.230 nan 0.000 0.431 224 A N -0.435 122.363 122.820 -0.037 0.000 1.927 224 A HA -0.284 4.044 4.320 0.013 0.000 0.220 224 A C 2.129 179.685 177.584 -0.046 0.000 1.185 224 A CA 2.195 54.207 52.037 -0.041 0.000 0.639 224 A CB -0.866 18.104 19.000 -0.050 0.000 0.820 224 A HN 0.623 nan 8.150 nan 0.000 0.451 225 N N -0.998 117.646 118.700 -0.093 0.000 2.188 225 N HA -0.106 4.642 4.740 0.013 0.000 0.184 225 N C 1.559 177.017 175.510 -0.086 0.000 1.018 225 N CA 1.223 54.204 53.050 -0.115 0.000 0.858 225 N CB -0.526 37.852 38.487 -0.183 0.000 0.989 225 N HN 0.603 nan 8.380 nan 0.000 0.426 226 H N 0.672 119.727 119.070 -0.024 0.000 2.389 226 H HA 0.114 4.678 4.556 0.013 0.000 0.299 226 H C 1.355 176.669 175.328 -0.024 0.000 1.081 226 H CA 0.875 56.909 56.048 -0.023 0.000 1.345 226 H CB 0.239 29.986 29.762 -0.025 0.000 1.393 226 H HN 0.069 nan 8.280 nan 0.000 0.520 227 R N -0.009 120.547 120.500 0.093 0.000 2.323 227 R HA 0.077 4.425 4.340 0.013 0.000 0.198 227 R C 1.201 177.511 176.300 0.017 0.000 0.988 227 R CA 0.671 56.794 56.100 0.039 0.000 1.041 227 R CB 0.298 30.607 30.300 0.014 0.000 0.926 227 R HN 0.545 nan 8.270 nan 0.000 0.476 228 G N -1.343 107.465 108.800 0.015 0.000 4.077 228 G HA2 -0.162 3.806 3.960 0.013 0.000 0.199 228 G HA3 -0.162 3.806 3.960 0.013 0.000 0.199 228 G C 0.557 175.452 174.900 -0.008 0.000 1.302 228 G CA 0.013 45.114 45.100 0.003 0.000 0.918 228 G HN 0.366 nan 8.290 nan 0.000 0.369 229 G N 0.574 109.364 108.800 -0.017 0.000 2.273 229 G HA2 -0.203 3.765 3.960 0.013 0.000 0.280 229 G HA3 -0.203 3.765 3.960 0.013 0.000 0.280 229 G C 1.051 175.941 174.900 -0.017 0.000 1.047 229 G CA 0.799 45.884 45.100 -0.025 0.000 0.869 229 G HN 1.218 nan 8.290 nan 0.000 0.502 230 L N -1.229 119.986 121.223 -0.013 0.000 2.465 230 L HA 0.188 4.536 4.340 0.013 0.000 0.224 230 L C 1.121 177.988 176.870 -0.006 0.000 1.145 230 L CA 1.141 55.977 54.840 -0.008 0.000 0.834 230 L CB -0.027 42.029 42.059 -0.006 0.000 0.944 230 L HN 0.412 nan 8.230 nan 0.000 0.451 231 D N -1.521 118.874 120.400 -0.009 0.000 2.583 231 D HA 0.193 4.840 4.640 0.013 0.000 0.248 231 D C -0.760 175.535 176.300 -0.008 0.000 1.209 231 D CA -0.730 53.267 54.000 -0.005 0.000 0.848 231 D CB 1.028 41.826 40.800 -0.003 0.000 1.431 231 D HN -0.099 nan 8.370 nan 0.000 0.436 232 N N 0.567 119.265 118.700 -0.002 0.000 2.412 232 N HA 0.236 4.984 4.740 0.013 0.000 0.258 232 N C -0.419 175.085 175.510 -0.010 0.000 1.236 232 N CA 0.248 53.295 53.050 -0.004 0.000 0.882 232 N CB 0.718 39.210 38.487 0.008 0.000 1.066 232 N HN 0.256 nan 8.380 nan 0.000 0.465 233 I N 1.576 122.134 120.570 -0.020 0.000 2.362 233 I HA 0.264 4.442 4.170 0.013 0.000 0.289 233 I C -0.190 175.908 176.117 -0.030 0.000 0.994 233 I CA -0.356 60.928 61.300 -0.027 0.000 1.158 233 I CB 1.793 39.772 38.000 -0.037 0.000 1.315 233 I HN 0.368 nan 8.210 nan 0.000 0.451 234 T N 5.381 119.919 114.554 -0.027 0.000 2.881 234 T HA 0.677 5.035 4.350 0.013 0.000 0.290 234 T C -0.735 173.945 174.700 -0.032 0.000 1.000 234 T CA -0.519 61.560 62.100 -0.035 0.000 0.978 234 T CB 2.081 70.930 68.868 -0.031 0.000 0.997 234 T HN 0.204 nan 8.240 nan 0.000 0.443 235 V N 1.856 121.747 119.914 -0.039 0.000 2.760 235 V HA 0.864 4.992 4.120 0.013 0.000 0.309 235 V C -0.462 175.613 176.094 -0.032 0.000 1.077 235 V CA -1.012 61.270 62.300 -0.030 0.000 0.910 235 V CB 1.922 33.729 31.823 -0.028 0.000 1.008 235 V HN 1.083 nan 8.190 nan 0.000 0.424 236 A N 5.203 128.010 122.820 -0.022 0.000 2.330 236 A HA 0.970 5.298 4.320 0.013 0.000 0.327 236 A C -1.093 176.495 177.584 0.005 0.000 1.155 236 A CA -0.523 51.503 52.037 -0.019 0.000 0.803 236 A CB 1.046 20.031 19.000 -0.025 0.000 1.208 236 A HN 0.789 nan 8.150 nan 0.000 0.477 237 L N 2.121 123.356 121.223 0.020 0.000 2.386 237 L HA 0.649 4.997 4.340 0.013 0.000 0.271 237 L C -1.062 175.848 176.870 0.066 0.000 0.993 237 L CA -0.973 53.908 54.840 0.068 0.000 0.819 237 L CB 2.291 44.408 42.059 0.097 0.000 1.294 237 L HN 0.410 nan 8.230 nan 0.000 0.414 238 V N 2.258 122.221 119.914 0.081 0.000 2.443 238 V HA 0.278 4.406 4.120 0.013 0.000 0.293 238 V C -1.171 174.944 176.094 0.035 0.000 1.021 238 V CA -0.633 61.683 62.300 0.026 0.000 0.848 238 V CB 1.632 33.441 31.823 -0.022 0.000 0.998 238 V HN 0.482 nan 8.190 nan 0.000 0.424 239 Y N 5.358 125.568 120.300 -0.150 0.000 2.341 239 Y HA 0.603 5.160 4.550 0.013 0.000 0.340 239 Y C -0.133 175.594 175.900 -0.288 0.000 0.997 239 Y CA -0.866 57.050 58.100 -0.307 0.000 1.149 239 Y CB 1.593 39.899 38.460 -0.256 0.000 1.171 239 Y HN 0.418 nan 8.280 nan 0.000 0.494 240 V N 7.019 126.439 119.914 -0.822 0.000 2.368 240 V HA 0.124 4.252 4.120 0.013 0.000 0.266 240 V C 0.169 175.703 176.094 -0.933 0.000 1.045 240 V CA -0.806 61.086 62.300 -0.679 0.000 0.899 240 V CB 0.748 32.335 31.823 -0.394 0.000 1.006 240 V HN 0.745 nan 8.190 nan 0.000 0.470 241 E N 3.444 123.263 120.200 -0.634 0.000 2.265 241 E HA 0.163 4.521 4.350 0.013 0.000 0.272 241 E C 0.478 176.951 176.600 -0.212 0.000 1.067 241 E CA -0.098 56.043 56.400 -0.432 0.000 0.900 241 E CB 0.681 30.399 29.700 0.030 0.000 1.017 241 E HN 0.729 nan 8.360 nan 0.000 0.431 242 S N 0.000 115.612 115.700 -0.147 0.000 2.498 242 S HA 0.000 4.478 4.470 0.013 0.000 0.327 242 S CA 0.000 58.176 58.200 -0.039 0.000 1.107 242 S CB 0.000 63.226 63.200 0.043 0.000 0.593 242 S HN 0.000 nan 8.310 nan 0.000 0.517