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 1k0r_1_A DATA FIRST_RESID -4 DATA SEQUENCE VSRRHMNIDM AALHAIEVDR GISVNELLET IKSALLTAYR HTQGHQTDAR DATA SEQUENCE IEIDRKTGVV RVIARETDEA GNLISEWDDT PEGFGRIAAT TARQVMLQRF DATA SEQUENCE RDAEXXXXXX XXSTREGEIV AGVIQRDSRA NARGLVVVRI GTETKASEGV DATA SEQUENCE IPAAEQVPGE SYEHGNRLRC YVVGVTRGAR EPLITLSRTH PNLVRKLFSL DATA SEQUENCE EVPEIADGSV EIVAVAREAG HRSKIAVRSN VAGLNAKGAC IGPMGQRVRN DATA SEQUENCE VMSELSGEKI DIIDYDDDPA RFVANALSPA KVVSVSVIDQ TARAARVVVP DATA SEQUENCE DFQLSLAIGK EGQNARLAAR LTGWRIDIRG DAPP 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 V HA 0.000 nan 4.120 nan 0.000 0.244 -4 V C 0.000 176.094 176.094 -0.000 0.000 1.182 -4 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 -4 V CB 0.000 31.824 31.823 0.001 0.000 1.184 -3 S N 1.291 116.991 115.700 0.001 0.000 2.600 -3 S HA 0.753 5.223 4.470 0.000 0.000 0.265 -3 S C -0.126 174.476 174.600 0.003 0.000 1.325 -3 S CA -0.643 57.557 58.200 0.001 0.000 1.002 -3 S CB 0.576 63.777 63.200 0.002 0.000 0.921 -3 S HN 0.765 nan 8.310 nan 0.000 0.554 -2 R N 0.444 120.946 120.500 0.003 0.000 3.212 -2 R HA 0.627 4.967 4.340 0.000 0.000 0.240 -2 R C 0.208 176.518 176.300 0.017 0.000 1.470 -2 R CA -0.756 55.349 56.100 0.009 0.000 1.041 -2 R CB 0.609 30.911 30.300 0.004 0.000 1.494 -2 R HN 0.647 nan 8.270 nan 0.000 0.502 -1 R N -0.929 119.590 120.500 0.031 0.000 3.407 -1 R HA 0.423 4.763 4.340 0.000 0.000 0.249 -1 R C -1.042 175.325 176.300 0.112 0.000 1.359 -1 R CA -0.579 55.556 56.100 0.059 0.000 1.012 -1 R CB 1.967 32.300 30.300 0.056 0.000 1.511 -1 R HN 0.629 nan 8.270 nan 0.000 0.474 0 H N -0.031 119.041 119.070 0.003 0.000 2.865 0 H HA 0.336 4.892 4.556 0.000 0.000 0.362 0 H C -0.489 174.842 175.328 0.005 0.000 1.114 0 H CA -0.745 55.304 56.048 0.002 0.000 1.208 0 H CB 1.584 31.346 29.762 0.001 0.000 1.727 0 H HN 0.332 nan 8.280 nan 0.000 0.534 1 M N 1.828 121.495 119.600 0.110 0.000 1.808 1 M HA 0.036 4.517 4.480 0.000 0.000 0.178 1 M C 0.647 176.900 176.300 -0.080 0.000 1.561 1 M CA 0.136 55.410 55.300 -0.044 0.000 0.862 1 M CB -0.835 31.779 32.600 0.023 0.000 1.567 1 M HN 0.533 nan 8.290 nan 0.000 0.599 2 N N 0.485 119.213 118.700 0.046 0.000 2.290 2 N HA 0.356 5.096 4.740 0.000 0.000 0.269 2 N C -0.349 175.207 175.510 0.077 0.000 1.295 2 N CA -0.148 52.929 53.050 0.046 0.000 0.932 2 N CB 1.217 39.745 38.487 0.067 0.000 1.128 2 N HN 0.024 nan 8.380 nan 0.000 0.532 3 I N -1.020 119.593 120.570 0.072 0.000 4.011 3 I HA 0.295 4.466 4.170 0.000 0.000 0.258 3 I C -0.366 175.808 176.117 0.095 0.000 1.393 3 I CA -0.725 60.628 61.300 0.087 0.000 1.045 3 I CB 0.831 38.847 38.000 0.027 0.000 1.523 3 I HN 0.531 nan 8.210 nan 0.000 0.613 4 D N -0.267 120.167 120.400 0.058 0.000 2.350 4 D HA 0.482 5.122 4.640 0.000 0.000 0.238 4 D C -0.463 175.843 176.300 0.011 0.000 0.989 4 D CA -0.428 53.591 54.000 0.031 0.000 0.921 4 D CB 1.482 42.293 40.800 0.018 0.000 1.297 4 D HN 0.261 nan 8.370 nan 0.000 0.490 5 M N 2.123 121.725 119.600 0.004 0.000 2.848 5 M HA 0.280 4.761 4.480 0.000 0.000 0.420 5 M C 0.270 176.561 176.300 -0.015 0.000 1.304 5 M CA -0.274 55.021 55.300 -0.007 0.000 0.844 5 M CB 0.544 33.143 32.600 -0.001 0.000 1.451 5 M HN 0.485 nan 8.290 nan 0.000 0.511 6 A N 0.158 122.970 122.820 -0.013 0.000 2.261 6 A HA 0.456 4.777 4.320 0.000 0.000 0.208 6 A C 1.430 178.993 177.584 -0.035 0.000 1.223 6 A CA 0.755 52.785 52.037 -0.011 0.000 0.833 6 A CB -0.399 18.593 19.000 -0.014 0.000 0.830 6 A HN 0.417 nan 8.150 nan 0.000 0.483 7 A N -0.498 122.293 122.820 -0.049 0.000 2.734 7 A HA 0.603 4.923 4.320 0.000 0.000 0.279 7 A C 0.941 178.474 177.584 -0.085 0.000 1.386 7 A CA -0.024 51.977 52.037 -0.060 0.000 0.987 7 A CB -0.402 18.568 19.000 -0.050 0.000 1.041 7 A HN 0.479 nan 8.150 nan 0.000 0.569 8 L N -2.457 118.691 121.223 -0.124 0.000 2.603 8 L HA 0.214 4.554 4.340 0.000 0.000 0.189 8 L C 1.032 177.751 176.870 -0.252 0.000 1.082 8 L CA -0.117 54.581 54.840 -0.237 0.000 0.921 8 L CB -0.147 41.678 42.059 -0.391 0.000 1.694 8 L HN 0.363 nan 8.230 nan 0.000 0.491 9 H N 1.035 120.097 119.070 -0.013 0.000 2.610 9 H HA 0.346 4.902 4.556 0.000 0.000 0.302 9 H C 1.401 176.720 175.328 -0.014 0.000 1.063 9 H CA 0.547 56.588 56.048 -0.011 0.000 1.159 9 H CB 0.450 30.206 29.762 -0.010 0.000 1.427 9 H HN 0.281 nan 8.280 nan 0.000 0.553 10 A N 1.109 123.956 122.820 0.045 0.000 2.119 10 A HA 0.076 4.397 4.320 0.000 0.000 0.216 10 A C 1.336 178.935 177.584 0.025 0.000 1.152 10 A CA 0.407 52.454 52.037 0.016 0.000 0.708 10 A CB -0.259 18.724 19.000 -0.029 0.000 0.805 10 A HN 0.422 nan 8.150 nan 0.000 0.460 11 I N -2.980 117.611 120.570 0.035 0.000 2.933 11 I HA 0.396 4.567 4.170 0.000 0.000 0.306 11 I C -0.531 175.614 176.117 0.047 0.000 1.516 11 I CA -0.611 60.712 61.300 0.038 0.000 0.819 11 I CB 0.777 38.795 38.000 0.029 0.000 2.085 11 I HN -0.087 nan 8.210 nan 0.000 0.621 12 E N 3.351 123.588 120.200 0.061 0.000 1.791 12 E HA 0.278 4.629 4.350 0.000 0.000 0.263 12 E C 0.309 176.934 176.600 0.041 0.000 1.213 12 E CA 0.078 56.517 56.400 0.064 0.000 0.991 12 E CB -0.032 29.706 29.700 0.063 0.000 1.068 12 E HN 0.461 nan 8.360 nan 0.000 0.417 13 V N 3.681 123.616 119.914 0.035 0.000 5.998 13 V HA -0.278 3.843 4.120 0.000 0.000 0.253 13 V C -0.012 176.097 176.094 0.024 0.000 0.630 13 V CA 1.567 63.882 62.300 0.026 0.000 0.750 13 V CB -1.558 30.278 31.823 0.022 0.000 0.744 13 V HN 0.804 nan 8.190 nan 0.000 0.481 14 D N -0.012 120.404 120.400 0.027 0.000 2.865 14 D HA 0.653 5.293 4.640 0.000 0.000 0.343 14 D C 0.584 176.902 176.300 0.031 0.000 1.372 14 D CA 0.064 54.081 54.000 0.028 0.000 0.862 14 D CB 0.970 41.790 40.800 0.033 0.000 1.425 14 D HN 0.145 nan 8.370 nan 0.000 0.501 15 R N -0.647 119.873 120.500 0.034 0.000 3.862 15 R HA -0.160 4.180 4.340 0.000 0.000 0.335 15 R C 1.153 177.467 176.300 0.025 0.000 0.387 15 R CA 2.725 58.847 56.100 0.037 0.000 1.138 15 R CB -1.806 28.527 30.300 0.055 0.000 0.907 15 R HN 0.715 nan 8.270 nan 0.000 0.580 16 G N -2.096 106.718 108.800 0.025 0.000 4.657 16 G HA2 0.328 4.288 3.960 0.000 0.000 0.213 16 G HA3 0.328 4.288 3.960 0.000 0.000 0.213 16 G C -0.707 174.202 174.900 0.015 0.000 0.912 16 G CA -0.153 44.956 45.100 0.016 0.000 0.815 16 G HN 0.120 nan 8.290 nan 0.000 0.384 17 I N 1.318 121.899 120.570 0.019 0.000 2.646 17 I HA 0.525 4.695 4.170 0.000 0.000 0.299 17 I C 0.704 176.830 176.117 0.014 0.000 1.036 17 I CA -0.665 60.645 61.300 0.015 0.000 1.074 17 I CB 1.419 39.429 38.000 0.017 0.000 1.258 17 I HN -0.071 nan 8.210 nan 0.000 0.430 18 S N 2.658 118.364 115.700 0.009 0.000 2.618 18 S HA 0.331 4.802 4.470 0.000 0.000 0.254 18 S C 1.240 175.846 174.600 0.009 0.000 1.284 18 S CA -0.376 57.829 58.200 0.009 0.000 0.975 18 S CB 1.012 64.215 63.200 0.005 0.000 1.022 18 S HN 0.478 nan 8.310 nan 0.000 0.571 19 V N 1.507 121.427 119.914 0.010 0.000 3.013 19 V HA 0.001 4.122 4.120 0.000 0.000 0.238 19 V C 2.081 178.170 176.094 -0.007 0.000 1.161 19 V CA 0.686 62.991 62.300 0.008 0.000 1.170 19 V CB -0.669 31.171 31.823 0.028 0.000 0.917 19 V HN 0.837 nan 8.190 nan 0.000 0.478 20 N N 1.199 119.897 118.700 -0.002 0.000 2.331 20 N HA -0.148 4.592 4.740 0.000 0.000 0.180 20 N C 1.098 176.601 175.510 -0.012 0.000 1.019 20 N CA 0.846 53.891 53.050 -0.008 0.000 0.881 20 N CB -0.095 38.391 38.487 -0.002 0.000 0.972 20 N HN 0.464 nan 8.380 nan 0.000 0.435 21 E N 0.231 120.426 120.200 -0.008 0.000 2.148 21 E HA 0.188 4.538 4.350 0.000 0.000 0.308 21 E C -0.097 176.496 176.600 -0.012 0.000 1.278 21 E CA -0.163 56.232 56.400 -0.008 0.000 1.368 21 E CB -0.475 29.222 29.700 -0.004 0.000 1.229 21 E HN 0.379 nan 8.360 nan 0.000 0.494 22 L N 1.744 122.955 121.223 -0.019 0.000 5.022 22 L HA 0.193 4.534 4.340 0.000 0.000 0.506 22 L C -0.211 176.640 176.870 -0.032 0.000 0.878 22 L CA 0.306 55.130 54.840 -0.025 0.000 1.998 22 L CB 0.136 42.176 42.059 -0.032 0.000 1.806 22 L HN 0.379 nan 8.230 nan 0.000 0.606 23 L N 0.547 121.751 121.223 -0.031 0.000 2.715 23 L HA 0.296 4.636 4.340 0.000 0.000 0.238 23 L C 0.961 177.818 176.870 -0.022 0.000 1.212 23 L CA 0.110 54.931 54.840 -0.033 0.000 1.017 23 L CB -0.107 41.932 42.059 -0.033 0.000 1.269 23 L HN 0.201 nan 8.230 nan 0.000 0.452 24 E N -1.679 118.510 120.200 -0.019 0.000 2.571 24 E HA 0.015 4.366 4.350 0.000 0.000 0.222 24 E C 1.749 178.342 176.600 -0.011 0.000 0.904 24 E CA 0.318 56.710 56.400 -0.013 0.000 1.157 24 E CB 0.668 30.362 29.700 -0.010 0.000 1.158 24 E HN 0.083 nan 8.360 nan 0.000 0.540 25 T N 0.238 114.784 114.554 -0.014 0.000 3.088 25 T HA 0.154 4.504 4.350 0.000 0.000 0.259 25 T C 1.666 176.358 174.700 -0.014 0.000 1.122 25 T CA 0.343 62.435 62.100 -0.012 0.000 1.095 25 T CB 0.003 68.863 68.868 -0.013 0.000 0.930 25 T HN 0.036 nan 8.240 nan 0.000 0.508 26 I N -0.306 120.254 120.570 -0.017 0.000 3.265 26 I HA 0.153 4.323 4.170 0.000 0.000 0.282 26 I C 2.171 178.282 176.117 -0.010 0.000 1.207 26 I CA 0.471 61.761 61.300 -0.016 0.000 1.449 26 I CB -0.004 37.983 38.000 -0.022 0.000 1.121 26 I HN 0.049 nan 8.210 nan 0.000 0.442 27 K N 0.544 120.938 120.400 -0.009 0.000 2.525 27 K HA 0.088 4.409 4.320 0.000 0.000 0.192 27 K C 1.397 177.996 176.600 -0.001 0.000 1.029 27 K CA 0.595 56.879 56.287 -0.005 0.000 1.029 27 K CB 0.145 32.641 32.500 -0.007 0.000 0.814 27 K HN 0.136 nan 8.250 nan 0.000 0.503 28 S N -0.451 115.247 115.700 -0.003 0.000 2.559 28 S HA 0.184 4.654 4.470 0.000 0.000 0.226 28 S C 1.406 176.004 174.600 -0.004 0.000 1.030 28 S CA -0.040 58.160 58.200 -0.001 0.000 0.956 28 S CB 0.907 64.107 63.200 -0.000 0.000 0.900 28 S HN 0.332 nan 8.310 nan 0.000 0.510 29 A N 1.456 124.271 122.820 -0.008 0.000 1.901 29 A HA 0.363 4.683 4.320 0.000 0.000 0.210 29 A C 1.483 179.054 177.584 -0.021 0.000 1.208 29 A CA 0.566 52.594 52.037 -0.015 0.000 0.644 29 A CB -0.416 18.573 19.000 -0.017 0.000 0.863 29 A HN 0.392 nan 8.150 nan 0.000 0.454 30 L N 0.055 121.274 121.223 -0.007 0.000 2.627 30 L HA 0.136 4.476 4.340 0.000 0.000 0.232 30 L C 1.819 178.717 176.870 0.047 0.000 1.150 30 L CA -0.093 54.757 54.840 0.016 0.000 0.917 30 L CB 0.119 42.194 42.059 0.028 0.000 1.104 30 L HN 0.366 nan 8.230 nan 0.000 0.445 31 L N -0.370 120.865 121.223 0.021 0.000 2.307 31 L HA -0.010 4.330 4.340 0.000 0.000 0.211 31 L C 2.316 179.200 176.870 0.024 0.000 1.099 31 L CA 1.674 56.534 54.840 0.034 0.000 0.816 31 L CB -0.129 41.941 42.059 0.018 0.000 0.952 31 L HN 0.288 nan 8.230 nan 0.000 0.455 32 T N -4.485 110.039 114.554 -0.049 0.000 3.040 32 T HA 0.266 4.616 4.350 0.000 0.000 0.250 32 T C 1.768 176.203 174.700 -0.442 0.000 1.058 32 T CA 0.390 62.382 62.100 -0.180 0.000 0.988 32 T CB -0.129 68.646 68.868 -0.156 0.000 0.993 32 T HN 0.182 nan 8.240 nan 0.000 0.519 33 A N 0.992 123.696 122.820 -0.193 0.000 1.902 33 A HA -0.014 4.306 4.320 0.000 0.000 0.217 33 A C 2.042 179.753 177.584 0.212 0.000 1.181 33 A CA 1.356 53.322 52.037 -0.118 0.000 0.623 33 A CB -1.101 17.878 19.000 -0.034 0.000 0.818 33 A HN 0.591 nan 8.150 nan 0.000 0.443 34 Y N 0.568 120.990 120.300 0.204 0.000 2.395 34 Y HA 0.014 4.564 4.550 0.000 0.000 0.293 34 Y C 1.953 177.866 175.900 0.022 0.000 1.123 34 Y CA 1.021 59.212 58.100 0.151 0.000 1.227 34 Y CB -0.159 38.318 38.460 0.029 0.000 1.012 34 Y HN 0.259 nan 8.280 nan 0.000 0.552 35 R N -0.706 119.727 120.500 -0.113 0.000 2.328 35 R HA 0.005 4.345 4.340 0.000 0.000 0.206 35 R C 0.629 176.871 176.300 -0.096 0.000 0.990 35 R CA 0.794 56.795 56.100 -0.165 0.000 1.085 35 R CB -0.346 29.938 30.300 -0.026 0.000 0.998 35 R HN 0.629 nan 8.270 nan 0.000 0.484 36 H N -2.084 116.859 119.070 -0.212 0.000 3.017 36 H HA 0.088 4.644 4.556 0.000 0.000 0.255 36 H C 0.703 175.903 175.328 -0.213 0.000 0.990 36 H CA -0.190 55.750 56.048 -0.180 0.000 1.205 36 H CB 1.056 30.791 29.762 -0.045 0.000 1.460 36 H HN -0.041 nan 8.280 nan 0.000 0.478 37 T N 0.834 115.345 114.554 -0.070 0.000 2.881 37 T HA 0.131 4.482 4.350 0.000 0.000 0.278 37 T C 0.260 174.845 174.700 -0.192 0.000 0.982 37 T CA -0.908 61.161 62.100 -0.050 0.000 0.989 37 T CB 1.341 70.272 68.868 0.106 0.000 1.058 37 T HN 0.352 nan 8.240 nan 0.000 0.529 38 Q N 0.945 120.739 119.800 -0.010 0.000 2.526 38 Q HA 0.466 4.806 4.340 0.000 0.000 0.207 38 Q C 1.142 177.219 176.000 0.128 0.000 1.078 38 Q CA -0.142 55.739 55.803 0.129 0.000 1.041 38 Q CB -0.149 28.638 28.738 0.081 0.000 1.228 38 Q HN 1.065 nan 8.270 nan 0.000 0.603 39 G N 0.023 108.904 108.800 0.136 0.000 2.162 39 G HA2 -0.285 3.675 3.960 0.000 0.000 0.260 39 G HA3 -0.285 3.675 3.960 0.000 0.000 0.260 39 G C 0.099 175.089 174.900 0.150 0.000 0.976 39 G CA 0.527 45.678 45.100 0.085 0.000 0.655 39 G HN 1.060 nan 8.290 nan 0.000 0.533 40 H N -0.370 118.633 119.070 -0.113 0.000 2.509 40 H HA 0.830 5.386 4.556 0.000 0.000 0.359 40 H C 0.203 175.572 175.328 0.069 0.000 1.253 40 H CA -0.068 55.893 56.048 -0.145 0.000 1.373 40 H CB 0.889 30.413 29.762 -0.396 0.000 1.555 40 H HN 0.282 nan 8.280 nan 0.000 0.586 41 Q N 0.060 119.910 119.800 0.084 0.000 2.991 41 Q HA 0.234 4.575 4.340 0.000 0.000 0.322 41 Q C -0.461 175.563 176.000 0.040 0.000 0.978 41 Q CA -0.837 54.986 55.803 0.033 0.000 0.787 41 Q CB 1.402 30.225 28.738 0.141 0.000 1.492 41 Q HN 0.851 nan 8.270 nan 0.000 0.498 42 T N -0.059 114.507 114.554 0.020 0.000 2.799 42 T HA 0.367 4.718 4.350 0.000 0.000 0.296 42 T C -0.424 174.290 174.700 0.023 0.000 0.947 42 T CA -0.421 61.693 62.100 0.024 0.000 1.141 42 T CB -0.038 68.835 68.868 0.008 0.000 0.891 42 T HN 0.431 nan 8.240 nan 0.000 0.533 43 D N 0.847 121.272 120.400 0.041 0.000 10.847 43 D HA 0.179 4.820 4.640 0.000 0.000 0.350 43 D C -0.345 175.979 176.300 0.040 0.000 3.129 43 D CA 1.173 55.192 54.000 0.032 0.000 2.659 43 D CB -1.044 39.759 40.800 0.005 0.000 1.194 43 D HN 1.257 nan 8.370 nan 0.000 0.939 44 A N 0.931 123.777 122.820 0.043 0.000 2.597 44 A HA 0.844 5.165 4.320 0.000 0.000 0.292 44 A C -1.082 176.519 177.584 0.029 0.000 1.057 44 A CA -0.528 51.540 52.037 0.051 0.000 0.674 44 A CB 1.740 20.829 19.000 0.148 0.000 1.278 44 A HN 0.795 nan 8.150 nan 0.000 0.416 45 R N 0.828 121.331 120.500 0.004 0.000 2.604 45 R HA 0.806 5.146 4.340 0.000 0.000 0.281 45 R C -1.769 174.520 176.300 -0.018 0.000 1.020 45 R CA -0.712 55.384 56.100 -0.006 0.000 0.899 45 R CB 1.485 31.773 30.300 -0.021 0.000 1.205 45 R HN 0.437 nan 8.270 nan 0.000 0.450 46 I N 2.031 122.595 120.570 -0.011 0.000 2.498 46 I HA 0.295 4.465 4.170 0.000 0.000 0.290 46 I C -0.539 175.568 176.117 -0.016 0.000 1.032 46 I CA -0.765 60.524 61.300 -0.020 0.000 1.073 46 I CB 2.016 40.012 38.000 -0.007 0.000 1.251 46 I HN 0.824 nan 8.210 nan 0.000 0.426 47 E N 6.661 126.848 120.200 -0.021 0.000 2.489 47 E HA 0.431 4.782 4.350 0.000 0.000 0.232 47 E C -0.440 176.151 176.600 -0.015 0.000 0.990 47 E CA -0.373 56.017 56.400 -0.017 0.000 0.768 47 E CB 1.476 31.165 29.700 -0.019 0.000 1.270 47 E HN 0.451 nan 8.360 nan 0.000 0.423 48 I N 1.581 122.144 120.570 -0.012 0.000 2.648 48 I HA -0.018 4.152 4.170 0.000 0.000 0.284 48 I C 0.904 177.014 176.117 -0.011 0.000 1.153 48 I CA 0.090 61.384 61.300 -0.010 0.000 1.426 48 I CB 0.320 38.316 38.000 -0.008 0.000 1.381 48 I HN 0.382 nan 8.210 nan 0.000 0.571 49 D N 5.634 126.029 120.400 -0.009 0.000 2.341 49 D HA 0.077 4.718 4.640 0.000 0.000 0.245 49 D C 0.313 176.607 176.300 -0.011 0.000 1.106 49 D CA -0.184 53.812 54.000 -0.008 0.000 0.905 49 D CB 0.895 41.693 40.800 -0.004 0.000 1.202 49 D HN 0.436 nan 8.370 nan 0.000 0.426 50 R N 2.557 123.050 120.500 -0.011 0.000 2.721 50 R HA 0.117 4.457 4.340 0.000 0.000 0.296 50 R C 0.610 176.906 176.300 -0.008 0.000 1.174 50 R CA -0.192 55.897 56.100 -0.018 0.000 1.129 50 R CB 0.550 30.839 30.300 -0.019 0.000 1.316 50 R HN 0.179 nan 8.270 nan 0.000 0.571 51 K N -1.096 119.306 120.400 0.003 0.000 2.606 51 K HA 0.065 4.385 4.320 0.000 0.000 0.199 51 K C 1.790 178.405 176.600 0.025 0.000 1.403 51 K CA 1.222 57.523 56.287 0.023 0.000 1.011 51 K CB 0.076 32.590 32.500 0.022 0.000 1.623 51 K HN 0.138 nan 8.250 nan 0.000 0.512 52 T N -2.442 112.121 114.554 0.015 0.000 2.980 52 T HA 0.258 4.608 4.350 0.000 0.000 0.239 52 T C 1.400 176.106 174.700 0.010 0.000 1.011 52 T CA 1.228 63.337 62.100 0.016 0.000 1.171 52 T CB 0.244 69.120 68.868 0.013 0.000 0.873 52 T HN 0.307 nan 8.240 nan 0.000 0.431 53 G N 0.706 109.508 108.800 0.004 0.000 2.159 53 G HA2 -0.127 3.833 3.960 0.000 0.000 0.170 53 G HA3 -0.127 3.833 3.960 0.000 0.000 0.170 53 G C -0.005 174.899 174.900 0.007 0.000 1.007 53 G CA -0.242 44.859 45.100 0.001 0.000 0.672 53 G HN 0.747 nan 8.290 nan 0.000 0.507 54 V N 1.942 121.861 119.914 0.008 0.000 2.400 54 V HA 0.207 4.327 4.120 0.000 0.000 0.263 54 V C 1.265 177.363 176.094 0.006 0.000 1.026 54 V CA 0.047 62.353 62.300 0.009 0.000 1.077 54 V CB 1.084 32.910 31.823 0.006 0.000 1.054 54 V HN 0.302 nan 8.190 nan 0.000 0.477 55 V N 7.665 127.589 119.914 0.016 0.000 2.364 55 V HA 0.111 4.231 4.120 0.000 0.000 0.252 55 V C 1.028 177.120 176.094 -0.004 0.000 1.075 55 V CA -0.315 61.995 62.300 0.017 0.000 1.033 55 V CB -0.512 31.342 31.823 0.052 0.000 1.116 55 V HN 0.964 nan 8.190 nan 0.000 0.488 56 R N 3.790 124.275 120.500 -0.026 0.000 2.267 56 R HA 0.501 4.841 4.340 0.000 0.000 0.319 56 R C -0.833 175.406 176.300 -0.102 0.000 1.067 56 R CA -0.673 55.396 56.100 -0.052 0.000 0.936 56 R CB 0.619 30.894 30.300 -0.040 0.000 1.006 56 R HN 0.314 nan 8.270 nan 0.000 0.452 57 V N 6.179 125.994 119.914 -0.164 0.000 2.446 57 V HA 0.122 4.242 4.120 0.000 0.000 0.276 57 V C 0.438 176.379 176.094 -0.255 0.000 1.030 57 V CA 0.047 62.149 62.300 -0.331 0.000 1.033 57 V CB 0.058 31.581 31.823 -0.499 0.000 0.993 57 V HN 0.720 nan 8.190 nan 0.000 0.477 58 I N 4.985 125.411 120.570 -0.240 0.000 2.464 58 I HA 0.506 4.677 4.170 0.000 0.000 0.277 58 I C 0.367 176.398 176.117 -0.143 0.000 1.040 58 I CA -0.344 60.863 61.300 -0.155 0.000 1.153 58 I CB 1.298 39.234 38.000 -0.107 0.000 1.274 58 I HN 0.610 nan 8.210 nan 0.000 0.469 59 A N 7.284 130.023 122.820 -0.135 0.000 2.294 59 A HA 0.589 4.909 4.320 0.000 0.000 0.316 59 A C 0.257 177.622 177.584 -0.365 0.000 1.359 59 A CA -0.585 51.422 52.037 -0.049 0.000 0.956 59 A CB 0.172 19.358 19.000 0.311 0.000 1.155 59 A HN 0.814 nan 8.150 nan 0.000 0.544 60 R N 2.081 122.443 120.500 -0.229 0.000 2.404 60 R HA 0.492 4.832 4.340 0.000 0.000 0.291 60 R C -0.481 175.668 176.300 -0.251 0.000 1.025 60 R CA -0.496 55.429 56.100 -0.292 0.000 0.991 60 R CB 1.286 31.487 30.300 -0.165 0.000 1.053 60 R HN 0.611 nan 8.270 nan 0.000 0.479 61 E N 2.483 122.497 120.200 -0.310 0.000 2.267 61 E HA 0.110 4.461 4.350 0.000 0.000 0.241 61 E C -1.357 175.178 176.600 -0.109 0.000 0.950 61 E CA -0.343 55.948 56.400 -0.182 0.000 0.776 61 E CB 1.252 30.831 29.700 -0.201 0.000 1.207 61 E HN 0.640 nan 8.360 nan 0.000 0.436 62 T N 2.011 116.523 114.554 -0.070 0.000 2.893 62 T HA 0.156 4.506 4.350 0.000 0.000 0.291 62 T C -0.357 174.328 174.700 -0.025 0.000 1.028 62 T CA -0.817 61.255 62.100 -0.047 0.000 0.995 62 T CB 1.151 69.990 68.868 -0.048 0.000 1.051 62 T HN 0.426 nan 8.240 nan 0.000 0.470 63 D N 3.350 123.740 120.400 -0.017 0.000 2.690 63 D HA 0.188 4.828 4.640 0.000 0.000 0.236 63 D C 0.331 176.627 176.300 -0.007 0.000 1.218 63 D CA -0.228 53.767 54.000 -0.009 0.000 0.829 63 D CB -0.606 40.191 40.800 -0.006 0.000 1.009 63 D HN 0.898 nan 8.370 nan 0.000 0.482 64 E N 0.074 120.269 120.200 -0.009 0.000 8.064 64 E HA -0.164 4.186 4.350 0.000 0.000 0.466 64 E C -0.665 175.930 176.600 -0.008 0.000 0.773 64 E CA 0.423 56.819 56.400 -0.007 0.000 1.348 64 E CB -0.602 29.097 29.700 -0.002 0.000 0.986 64 E HN 0.982 nan 8.360 nan 0.000 0.265 65 A N 1.729 124.544 122.820 -0.008 0.000 1.977 65 A HA 0.110 4.431 4.320 0.000 0.000 0.256 65 A C 0.434 178.011 177.584 -0.011 0.000 1.365 65 A CA 2.212 54.244 52.037 -0.008 0.000 0.721 65 A CB -1.925 17.071 19.000 -0.006 0.000 1.192 65 A HN 1.642 nan 8.150 nan 0.000 0.289 66 G N -0.132 108.660 108.800 -0.014 0.000 2.677 66 G HA2 0.601 4.562 3.960 0.000 0.000 0.283 66 G HA3 0.601 4.562 3.960 0.000 0.000 0.283 66 G C -0.282 174.606 174.900 -0.020 0.000 1.221 66 G CA 0.369 45.458 45.100 -0.017 0.000 0.851 66 G HN 1.024 nan 8.290 nan 0.000 0.504 67 N N 0.186 118.872 118.700 -0.024 0.000 2.628 67 N HA 0.310 5.051 4.740 0.000 0.000 0.299 67 N C -0.120 175.369 175.510 -0.034 0.000 1.834 67 N CA -0.100 52.934 53.050 -0.026 0.000 0.871 67 N CB -0.046 38.429 38.487 -0.021 0.000 1.377 67 N HN 0.652 nan 8.380 nan 0.000 0.493 68 L N -0.042 121.155 121.223 -0.044 0.000 0.596 68 L HA -0.307 4.033 4.340 0.000 0.000 0.356 68 L C -0.162 176.669 176.870 -0.064 0.000 1.005 68 L CA 0.293 55.096 54.840 -0.062 0.000 1.223 68 L CB -0.398 41.624 42.059 -0.062 0.000 0.021 68 L HN 0.130 nan 8.230 nan 0.000 0.096 69 I N -0.405 120.111 120.570 -0.089 0.000 3.694 69 I HA 0.217 4.387 4.170 0.000 0.000 0.259 69 I C 0.500 176.549 176.117 -0.114 0.000 1.070 69 I CA 0.881 62.132 61.300 -0.083 0.000 1.833 69 I CB 0.289 38.245 38.000 -0.073 0.000 1.648 69 I HN 0.521 nan 8.210 nan 0.000 0.431 70 S N 0.606 116.192 115.700 -0.189 0.000 2.503 70 S HA 0.689 5.159 4.470 0.000 0.000 0.301 70 S C -1.069 173.217 174.600 -0.522 0.000 1.087 70 S CA -0.343 57.688 58.200 -0.281 0.000 1.042 70 S CB 0.779 63.823 63.200 -0.260 0.000 1.043 70 S HN 0.226 nan 8.310 nan 0.000 0.489 71 E N 2.078 121.995 120.200 -0.471 0.000 2.356 71 E HA 0.602 4.953 4.350 0.000 0.000 0.275 71 E C -1.568 174.843 176.600 -0.314 0.000 0.904 71 E CA -0.797 55.274 56.400 -0.548 0.000 0.757 71 E CB 1.693 31.228 29.700 -0.275 0.000 1.232 71 E HN 0.674 nan 8.360 nan 0.000 0.442 72 W N 0.469 121.755 121.300 -0.022 0.000 2.940 72 W HA 0.543 5.203 4.660 0.000 0.000 0.394 72 W C -1.527 174.948 176.519 -0.073 0.000 1.155 72 W CA -0.784 56.540 57.345 -0.035 0.000 1.165 72 W CB 0.249 29.699 29.460 -0.016 0.000 1.492 72 W HN 0.225 nan 8.180 nan 0.000 0.593 73 D N 0.469 121.032 120.400 0.272 0.000 2.350 73 D HA 0.434 5.074 4.640 0.000 0.000 0.245 73 D C -1.675 174.650 176.300 0.042 0.000 1.036 73 D CA -0.112 53.928 54.000 0.066 0.000 0.848 73 D CB 2.232 43.030 40.800 -0.003 0.000 1.307 73 D HN 0.493 nan 8.370 nan 0.000 0.469 74 D N 0.719 121.086 120.400 -0.054 0.000 2.977 74 D HA 0.397 5.037 4.640 0.000 0.000 0.220 74 D C -1.746 174.495 176.300 -0.098 0.000 1.267 74 D CA -0.269 53.726 54.000 -0.009 0.000 0.884 74 D CB 1.622 42.519 40.800 0.161 0.000 1.667 74 D HN 0.090 nan 8.370 nan 0.000 0.536 75 T N 3.884 118.384 114.554 -0.090 0.000 3.262 75 T HA 0.393 4.743 4.350 0.000 0.000 0.336 75 T C -2.498 172.177 174.700 -0.042 0.000 0.911 75 T CA -0.745 61.259 62.100 -0.161 0.000 1.154 75 T CB 1.181 69.978 68.868 -0.118 0.000 1.007 75 T HN 0.243 nan 8.240 nan 0.000 0.488 76 P HA 0.127 nan 4.420 nan 0.000 0.270 76 P C -0.103 177.250 177.300 0.089 0.000 1.221 76 P CA -0.342 62.785 63.100 0.046 0.000 0.788 76 P CB 0.541 32.281 31.700 0.067 0.000 0.904 77 E N 0.759 120.999 120.200 0.068 0.000 2.220 77 E HA 0.342 4.692 4.350 0.000 0.000 0.272 77 E C 0.693 177.343 176.600 0.083 0.000 1.099 77 E CA 0.336 56.776 56.400 0.066 0.000 0.907 77 E CB -0.385 29.338 29.700 0.039 0.000 1.022 77 E HN 0.763 nan 8.360 nan 0.000 0.428 78 G N 3.083 111.944 108.800 0.101 0.000 2.151 78 G HA2 -0.272 3.688 3.960 0.000 0.000 0.156 78 G HA3 -0.272 3.688 3.960 0.000 0.000 0.156 78 G C 0.076 175.056 174.900 0.133 0.000 1.017 78 G CA -0.157 44.994 45.100 0.085 0.000 0.686 78 G HN 0.558 nan 8.290 nan 0.000 0.503 79 F N 1.497 121.459 119.950 0.020 0.000 2.049 79 F HA 0.363 4.891 4.527 0.000 0.000 0.288 79 F C 1.973 177.786 175.800 0.021 0.000 1.141 79 F CA 1.870 59.890 58.000 0.033 0.000 1.165 79 F CB -0.385 38.649 39.000 0.056 0.000 1.012 79 F HN 0.231 nan 8.300 nan 0.000 0.475 80 G N 0.169 108.940 108.800 -0.048 0.000 2.985 80 G HA2 0.338 4.298 3.960 0.000 0.000 0.282 80 G HA3 0.338 4.298 3.960 0.000 0.000 0.282 80 G C 0.424 175.261 174.900 -0.106 0.000 0.791 80 G CA -0.023 44.973 45.100 -0.173 0.000 1.934 80 G HN 0.392 nan 8.290 nan 0.000 0.563 81 R N 0.874 121.297 120.500 -0.128 0.000 2.243 81 R HA 0.172 4.512 4.340 0.000 0.000 0.144 81 R C 1.075 177.326 176.300 -0.081 0.000 0.877 81 R CA 0.272 56.319 56.100 -0.087 0.000 2.070 81 R CB -0.343 29.922 30.300 -0.057 0.000 1.527 81 R HN 0.393 nan 8.270 nan 0.000 0.483 82 I N -0.805 119.705 120.570 -0.099 0.000 4.433 82 I HA 0.398 4.568 4.170 0.000 0.000 0.322 82 I C 1.484 177.543 176.117 -0.096 0.000 1.284 82 I CA 0.771 62.026 61.300 -0.075 0.000 1.269 82 I CB 0.867 38.839 38.000 -0.047 0.000 1.219 82 I HN 0.132 nan 8.210 nan 0.000 0.436 83 A N 0.657 123.374 122.820 -0.171 0.000 1.993 83 A HA 0.439 4.760 4.320 0.000 0.000 0.207 83 A C 2.284 179.748 177.584 -0.200 0.000 1.224 83 A CA 0.926 52.853 52.037 -0.183 0.000 0.749 83 A CB -0.273 18.568 19.000 -0.264 0.000 0.884 83 A HN 0.234 nan 8.150 nan 0.000 0.467 84 A N 0.185 122.850 122.820 -0.258 0.000 2.014 84 A HA 0.004 4.324 4.320 0.000 0.000 0.218 84 A C 2.107 179.628 177.584 -0.107 0.000 1.163 84 A CA 2.041 53.965 52.037 -0.189 0.000 0.652 84 A CB -1.024 17.858 19.000 -0.197 0.000 0.808 84 A HN 0.696 nan 8.150 nan 0.000 0.449 85 T N -3.956 110.542 114.554 -0.094 0.000 3.219 85 T HA 0.096 4.446 4.350 0.000 0.000 0.249 85 T C 1.251 175.923 174.700 -0.045 0.000 1.099 85 T CA 1.045 63.111 62.100 -0.056 0.000 0.988 85 T CB -0.152 68.687 68.868 -0.047 0.000 0.999 85 T HN 0.231 nan 8.240 nan 0.000 0.550 86 T N 2.133 116.655 114.554 -0.054 0.000 2.814 86 T HA 0.312 4.662 4.350 0.000 0.000 0.254 86 T C 1.371 176.054 174.700 -0.027 0.000 1.037 86 T CA 0.631 62.709 62.100 -0.036 0.000 1.143 86 T CB -0.480 68.367 68.868 -0.035 0.000 0.866 86 T HN 0.606 nan 8.240 nan 0.000 0.431 87 A N 2.005 124.806 122.820 -0.032 0.000 2.785 87 A HA 0.468 4.788 4.320 0.000 0.000 0.294 87 A C 1.218 178.787 177.584 -0.025 0.000 1.597 87 A CA 0.087 52.109 52.037 -0.025 0.000 1.283 87 A CB -0.479 18.505 19.000 -0.027 0.000 1.088 87 A HN 0.487 nan 8.150 nan 0.000 0.568 88 R N 0.597 121.085 120.500 -0.020 0.000 4.548 88 R HA 0.016 4.356 4.340 0.000 0.000 0.077 88 R C 1.540 177.830 176.300 -0.015 0.000 0.695 88 R CA 0.366 56.453 56.100 -0.022 0.000 1.570 88 R CB -0.227 30.060 30.300 -0.022 0.000 1.517 88 R HN 0.547 nan 8.270 nan 0.000 0.411 89 Q N 1.100 120.896 119.800 -0.007 0.000 2.364 89 Q HA 0.017 4.357 4.340 0.000 0.000 0.207 89 Q C 1.523 177.530 176.000 0.011 0.000 0.970 89 Q CA 1.640 57.445 55.803 0.004 0.000 0.888 89 Q CB 0.072 28.814 28.738 0.007 0.000 0.951 89 Q HN 0.345 nan 8.270 nan 0.000 0.469 90 V N 0.838 120.755 119.914 0.005 0.000 2.343 90 V HA -0.303 3.817 4.120 0.000 0.000 0.247 90 V C 2.202 178.304 176.094 0.014 0.000 1.051 90 V CA 2.189 64.495 62.300 0.009 0.000 1.036 90 V CB -0.848 30.977 31.823 0.003 0.000 0.654 90 V HN 0.649 nan 8.190 nan 0.000 0.451 91 M N -1.232 118.373 119.600 0.009 0.000 2.435 91 M HA 0.128 4.608 4.480 0.000 0.000 0.265 91 M C 1.875 178.196 176.300 0.035 0.000 1.104 91 M CA 1.636 56.944 55.300 0.015 0.000 1.140 91 M CB -0.414 32.185 32.600 -0.003 0.000 1.372 91 M HN 0.160 nan 8.290 nan 0.000 0.456 92 L N 0.690 121.930 121.223 0.028 0.000 2.478 92 L HA -0.039 4.301 4.340 0.000 0.000 0.223 92 L C 2.543 179.488 176.870 0.125 0.000 1.140 92 L CA 0.494 55.372 54.840 0.064 0.000 0.842 92 L CB -0.584 41.486 42.059 0.018 0.000 0.953 92 L HN 0.390 nan 8.230 nan 0.000 0.452 93 Q N 0.800 120.647 119.800 0.079 0.000 2.224 93 Q HA -0.166 4.174 4.340 0.000 0.000 0.203 93 Q C 1.967 178.011 176.000 0.075 0.000 0.970 93 Q CA 1.507 57.350 55.803 0.068 0.000 0.865 93 Q CB 0.111 28.873 28.738 0.040 0.000 0.922 93 Q HN 0.195 nan 8.270 nan 0.000 0.445 94 R N -1.272 119.282 120.500 0.089 0.000 2.276 94 R HA 0.120 4.460 4.340 0.000 0.000 0.196 94 R C 1.462 177.831 176.300 0.116 0.000 0.961 94 R CA 0.409 56.556 56.100 0.079 0.000 1.024 94 R CB -0.444 29.896 30.300 0.067 0.000 0.940 94 R HN 0.249 nan 8.270 nan 0.000 0.480 95 F N 1.407 121.356 119.950 -0.002 0.000 2.084 95 F HA -0.071 4.457 4.527 0.000 0.000 0.296 95 F C 1.764 177.563 175.800 -0.001 0.000 1.111 95 F CA 1.522 59.522 58.000 -0.001 0.000 1.224 95 F CB 0.049 39.048 39.000 -0.001 0.000 0.991 95 F HN -0.182 nan 8.300 nan 0.000 0.471 96 R N -0.368 120.123 120.500 -0.015 0.000 2.115 96 R HA -0.109 4.231 4.340 0.000 0.000 0.230 96 R C 0.346 176.577 176.300 -0.114 0.000 1.111 96 R CA 1.076 57.107 56.100 -0.116 0.000 0.976 96 R CB -0.585 29.720 30.300 0.008 0.000 0.870 96 R HN 0.221 nan 8.270 nan 0.000 0.445 97 D N 0.277 120.643 120.400 -0.058 0.000 2.411 97 D HA 0.147 4.787 4.640 0.000 0.000 0.225 97 D C 0.260 176.524 176.300 -0.059 0.000 1.156 97 D CA -0.057 53.915 54.000 -0.047 0.000 0.874 97 D CB 1.470 42.261 40.800 -0.015 0.000 1.034 97 D HN 0.118 nan 8.370 nan 0.000 0.502 98 A N 4.228 127.002 122.820 -0.078 0.000 2.119 98 A HA -0.044 4.276 4.320 0.000 0.000 0.216 98 A C 1.261 178.820 177.584 -0.041 0.000 1.152 98 A CA 0.429 52.423 52.037 -0.071 0.000 0.708 98 A CB 0.042 18.991 19.000 -0.085 0.000 0.805 98 A HN 0.561 nan 8.150 nan 0.000 0.460 109 T N 1.276 115.813 114.554 -0.029 0.000 2.956 109 T HA 0.732 5.082 4.350 0.000 0.000 0.312 109 T C -1.398 173.272 174.700 -0.050 0.000 1.151 109 T CA -0.610 61.465 62.100 -0.042 0.000 1.024 109 T CB 1.688 70.528 68.868 -0.045 0.000 1.140 109 T HN 0.590 nan 8.240 nan 0.000 0.473 110 R N 0.819 121.279 120.500 -0.065 0.000 2.837 110 R HA 0.491 4.832 4.340 0.000 0.000 0.271 110 R C -0.593 175.636 176.300 -0.118 0.000 0.993 110 R CA -1.007 55.049 56.100 -0.073 0.000 0.931 110 R CB 1.439 31.707 30.300 -0.054 0.000 1.206 110 R HN 0.597 nan 8.270 nan 0.000 0.474 111 E N 0.302 120.429 120.200 -0.122 0.000 2.415 111 E HA 0.235 4.585 4.350 0.000 0.000 0.262 111 E C 0.547 177.017 176.600 -0.217 0.000 1.038 111 E CA 0.796 57.082 56.400 -0.190 0.000 0.921 111 E CB 0.474 30.096 29.700 -0.128 0.000 0.950 111 E HN 0.832 nan 8.360 nan 0.000 0.438 112 G N 2.124 110.670 108.800 -0.422 0.000 2.195 112 G HA2 -0.274 3.686 3.960 0.000 0.000 0.246 112 G HA3 -0.274 3.686 3.960 0.000 0.000 0.246 112 G C 0.034 174.808 174.900 -0.210 0.000 0.984 112 G CA -0.015 44.908 45.100 -0.295 0.000 0.633 112 G HN 0.534 nan 8.290 nan 0.000 0.525 113 E N -0.209 119.830 120.200 -0.269 0.000 2.283 113 E HA 0.636 4.986 4.350 0.000 0.000 0.267 113 E C -0.168 176.369 176.600 -0.105 0.000 1.045 113 E CA -0.686 55.642 56.400 -0.120 0.000 0.884 113 E CB 2.085 31.728 29.700 -0.095 0.000 1.106 113 E HN 0.340 nan 8.360 nan 0.000 0.408 114 I N 2.626 123.208 120.570 0.020 0.000 2.377 114 I HA 0.292 4.462 4.170 0.000 0.000 0.293 114 I C -0.749 175.379 176.117 0.019 0.000 0.987 114 I CA -0.721 60.620 61.300 0.067 0.000 1.185 114 I CB 0.742 38.809 38.000 0.111 0.000 1.341 114 I HN 0.323 nan 8.210 nan 0.000 0.455 115 V N 4.279 124.201 119.914 0.013 0.000 3.126 115 V HA 0.990 5.110 4.120 0.000 0.000 0.314 115 V C -0.453 175.650 176.094 0.016 0.000 1.138 115 V CA -0.576 61.726 62.300 0.003 0.000 1.034 115 V CB 1.413 33.227 31.823 -0.015 0.000 1.075 115 V HN 0.839 nan 8.190 nan 0.000 0.442 116 A N 0.170 122.997 122.820 0.011 0.000 2.380 116 A HA 1.086 5.406 4.320 0.000 0.000 0.315 116 A C 0.064 177.656 177.584 0.013 0.000 1.101 116 A CA -0.126 51.920 52.037 0.015 0.000 0.771 116 A CB 1.575 20.581 19.000 0.010 0.000 1.287 116 A HN 2.321 nan 8.150 nan 0.000 0.436 117 G N -1.182 107.629 108.800 0.018 0.000 2.550 117 G HA2 0.567 4.528 3.960 0.000 0.000 0.293 117 G HA3 0.567 4.528 3.960 0.000 0.000 0.293 117 G C -1.933 172.981 174.900 0.024 0.000 1.402 117 G CA -0.321 44.790 45.100 0.018 0.000 0.784 117 G HN 1.170 nan 8.290 nan 0.000 0.482 118 V N 0.923 120.852 119.914 0.024 0.000 2.487 118 V HA 0.414 4.535 4.120 0.000 0.000 0.298 118 V C 0.328 176.447 176.094 0.042 0.000 1.028 118 V CA -0.629 61.688 62.300 0.028 0.000 0.860 118 V CB 1.491 33.326 31.823 0.020 0.000 0.991 118 V HN 0.655 nan 8.190 nan 0.000 0.427 119 I N 4.869 125.474 120.570 0.058 0.000 2.683 119 I HA 0.100 4.270 4.170 0.000 0.000 0.286 119 I C 0.194 176.363 176.117 0.087 0.000 1.175 119 I CA 0.228 61.576 61.300 0.079 0.000 1.429 119 I CB 0.378 38.447 38.000 0.115 0.000 1.371 119 I HN 0.547 nan 8.210 nan 0.000 0.569 120 Q N 6.163 126.009 119.800 0.076 0.000 2.309 120 Q HA 0.388 4.728 4.340 0.000 0.000 0.264 120 Q C -0.340 175.705 176.000 0.074 0.000 1.008 120 Q CA -0.869 54.979 55.803 0.075 0.000 0.853 120 Q CB 1.996 30.759 28.738 0.042 0.000 1.314 120 Q HN 0.520 nan 8.270 nan 0.000 0.448 121 R N 1.657 122.195 120.500 0.064 0.000 2.491 121 R HA 0.090 4.430 4.340 0.000 0.000 0.283 121 R C -0.768 175.526 176.300 -0.010 0.000 1.072 121 R CA 0.467 56.566 56.100 -0.002 0.000 1.048 121 R CB 0.452 30.686 30.300 -0.110 0.000 0.983 121 R HN 0.491 nan 8.270 nan 0.000 0.450 122 D N 2.748 123.140 120.400 -0.013 0.000 2.634 122 D HA -0.016 4.625 4.640 0.000 0.000 0.236 122 D C 0.690 176.982 176.300 -0.014 0.000 1.323 122 D CA -0.028 53.965 54.000 -0.012 0.000 0.884 122 D CB 0.721 41.519 40.800 -0.004 0.000 1.496 122 D HN 0.635 nan 8.370 nan 0.000 0.525 123 S N 2.205 117.892 115.700 -0.021 0.000 2.372 123 S HA -0.297 4.173 4.470 0.000 0.000 0.227 123 S C 1.917 176.510 174.600 -0.011 0.000 1.044 123 S CA 1.160 59.349 58.200 -0.018 0.000 1.050 123 S CB -0.149 63.038 63.200 -0.022 0.000 0.901 123 S HN 0.554 nan 8.310 nan 0.000 0.447 124 R N 1.857 122.351 120.500 -0.010 0.000 2.080 124 R HA -0.078 4.262 4.340 0.000 0.000 0.236 124 R C 2.518 178.814 176.300 -0.007 0.000 1.137 124 R CA 1.618 57.713 56.100 -0.008 0.000 0.943 124 R CB -0.949 29.346 30.300 -0.007 0.000 0.846 124 R HN 0.536 nan 8.270 nan 0.000 0.431 125 A N 0.969 123.784 122.820 -0.009 0.000 1.898 125 A HA -0.141 4.179 4.320 0.000 0.000 0.216 125 A C 1.788 179.365 177.584 -0.011 0.000 1.181 125 A CA 1.612 53.642 52.037 -0.011 0.000 0.620 125 A CB -0.697 18.296 19.000 -0.012 0.000 0.819 125 A HN 0.622 nan 8.150 nan 0.000 0.442 126 N N 0.343 119.039 118.700 -0.008 0.000 2.149 126 N HA -0.109 4.632 4.740 0.000 0.000 0.188 126 N C 1.841 177.350 175.510 -0.001 0.000 1.019 126 N CA 0.957 54.005 53.050 -0.003 0.000 0.857 126 N CB -0.242 38.248 38.487 0.005 0.000 0.997 126 N HN 0.506 nan 8.380 nan 0.000 0.426 127 A N 1.260 124.079 122.820 -0.002 0.000 2.015 127 A HA -0.039 4.281 4.320 0.000 0.000 0.219 127 A C 1.749 179.332 177.584 -0.001 0.000 1.163 127 A CA 1.028 53.065 52.037 -0.000 0.000 0.646 127 A CB 0.023 19.022 19.000 -0.002 0.000 0.806 127 A HN 0.143 nan 8.150 nan 0.000 0.448 128 R N -1.018 119.479 120.500 -0.005 0.000 2.334 128 R HA 0.168 4.508 4.340 0.000 0.000 0.220 128 R C 1.194 177.489 176.300 -0.009 0.000 0.917 128 R CA 0.626 56.723 56.100 -0.006 0.000 1.073 128 R CB -0.711 29.584 30.300 -0.008 0.000 1.056 128 R HN 0.797 nan 8.270 nan 0.000 0.506 129 G N 1.038 109.832 108.800 -0.009 0.000 2.143 129 G HA2 -0.259 3.701 3.960 0.000 0.000 0.249 129 G HA3 -0.259 3.701 3.960 0.000 0.000 0.249 129 G C 0.066 174.945 174.900 -0.035 0.000 0.981 129 G CA 0.011 45.102 45.100 -0.014 0.000 0.665 129 G HN 0.236 nan 8.290 nan 0.000 0.528 130 L N 0.058 121.259 121.223 -0.037 0.000 2.343 130 L HA 0.740 5.080 4.340 0.000 0.000 0.275 130 L C 0.393 177.223 176.870 -0.067 0.000 1.056 130 L CA -1.291 53.516 54.840 -0.056 0.000 0.804 130 L CB 1.879 43.914 42.059 -0.039 0.000 1.203 130 L HN -0.085 nan 8.230 nan 0.000 0.440 131 V N 2.743 122.592 119.914 -0.108 0.000 2.459 131 V HA 0.369 4.490 4.120 0.000 0.000 0.295 131 V C -0.034 176.023 176.094 -0.061 0.000 1.029 131 V CA -0.613 61.625 62.300 -0.103 0.000 0.874 131 V CB 2.178 33.853 31.823 -0.246 0.000 0.985 131 V HN 0.411 nan 8.190 nan 0.000 0.438 132 V N 5.754 125.656 119.914 -0.020 0.000 2.427 132 V HA 0.573 4.693 4.120 0.000 0.000 0.286 132 V C -0.253 175.847 176.094 0.010 0.000 1.034 132 V CA -0.447 61.849 62.300 -0.007 0.000 0.893 132 V CB 1.824 33.647 31.823 0.000 0.000 0.982 132 V HN 0.611 nan 8.190 nan 0.000 0.452 133 V N 4.779 124.697 119.914 0.006 0.000 2.638 133 V HA 0.520 4.640 4.120 0.000 0.000 0.306 133 V C -0.035 176.066 176.094 0.012 0.000 1.052 133 V CA -0.885 61.425 62.300 0.018 0.000 0.885 133 V CB 1.998 33.832 31.823 0.019 0.000 0.999 133 V HN 0.838 nan 8.190 nan 0.000 0.424 134 R N 5.152 125.662 120.500 0.017 0.000 2.221 134 R HA 0.609 4.949 4.340 0.000 0.000 0.327 134 R C -0.735 175.571 176.300 0.009 0.000 1.033 134 R CA -0.219 55.887 56.100 0.011 0.000 0.887 134 R CB 0.853 31.161 30.300 0.013 0.000 1.057 134 R HN 0.884 nan 8.270 nan 0.000 0.455 135 I N 0.265 120.837 120.570 0.003 0.000 2.910 135 I HA 0.654 4.824 4.170 0.000 0.000 0.310 135 I C 0.222 176.338 176.117 -0.002 0.000 1.043 135 I CA -1.237 60.064 61.300 0.001 0.000 1.053 135 I CB 2.054 40.051 38.000 -0.005 0.000 1.242 135 I HN 0.526 nan 8.210 nan 0.000 0.452 136 G N 1.451 110.249 108.800 -0.002 0.000 2.420 136 G HA2 0.558 4.518 3.960 0.000 0.000 0.284 136 G HA3 0.558 4.518 3.960 0.000 0.000 0.284 136 G C -0.250 174.645 174.900 -0.008 0.000 1.177 136 G CA 0.123 45.220 45.100 -0.004 0.000 0.841 136 G HN 0.992 nan 8.290 nan 0.000 0.527 137 T N -1.653 112.895 114.554 -0.009 0.000 2.645 137 T HA 0.397 4.747 4.350 0.000 0.000 0.273 137 T C 0.826 175.520 174.700 -0.010 0.000 0.960 137 T CA -0.494 61.599 62.100 -0.012 0.000 1.051 137 T CB 1.512 70.371 68.868 -0.014 0.000 1.366 137 T HN 0.377 nan 8.240 nan 0.000 0.536 138 E N 0.326 120.519 120.200 -0.012 0.000 2.338 138 E HA 0.053 4.404 4.350 0.000 0.000 0.197 138 E C 1.272 177.867 176.600 -0.009 0.000 1.007 138 E CA 1.497 57.891 56.400 -0.010 0.000 0.849 138 E CB -0.051 29.642 29.700 -0.011 0.000 0.774 138 E HN 0.789 nan 8.360 nan 0.000 0.506 139 T N -2.680 111.868 114.554 -0.009 0.000 1.910 139 T HA 0.377 4.727 4.350 0.000 0.000 0.167 139 T C 0.560 175.256 174.700 -0.007 0.000 0.725 139 T CA -0.189 61.906 62.100 -0.008 0.000 0.928 139 T CB -0.276 68.587 68.868 -0.008 0.000 3.095 139 T HN -0.029 nan 8.240 nan 0.000 0.393 140 K N 0.840 121.236 120.400 -0.006 0.000 2.202 140 K HA 0.840 5.160 4.320 0.000 0.000 0.264 140 K C 0.519 177.116 176.600 -0.005 0.000 1.010 140 K CA -0.270 56.014 56.287 -0.005 0.000 0.940 140 K CB -0.536 31.962 32.500 -0.004 0.000 0.983 140 K HN 1.069 nan 8.250 nan 0.000 0.475 141 A N 1.536 124.354 122.820 -0.003 0.000 2.498 141 A HA 0.516 4.837 4.320 0.000 0.000 0.239 141 A C 0.360 177.942 177.584 -0.004 0.000 1.068 141 A CA 0.285 52.320 52.037 -0.003 0.000 0.766 141 A CB -0.002 18.997 19.000 -0.000 0.000 1.003 141 A HN 0.828 nan 8.150 nan 0.000 0.497 142 S N -0.277 115.420 115.700 -0.005 0.000 2.806 142 S HA 0.586 5.056 4.470 0.000 0.000 0.315 142 S C -0.484 174.113 174.600 -0.006 0.000 1.127 142 S CA -0.648 57.548 58.200 -0.007 0.000 0.918 142 S CB 1.461 64.654 63.200 -0.011 0.000 1.240 142 S HN 0.819 nan 8.310 nan 0.000 0.552 143 E N -0.575 119.621 120.200 -0.007 0.000 2.212 143 E HA 0.638 4.988 4.350 0.000 0.000 0.268 143 E C -0.669 175.923 176.600 -0.012 0.000 0.902 143 E CA -0.681 55.715 56.400 -0.006 0.000 0.779 143 E CB 1.515 31.212 29.700 -0.005 0.000 1.172 143 E HN 0.729 nan 8.360 nan 0.000 0.409 144 G N 0.973 109.766 108.800 -0.012 0.000 2.642 144 G HA2 0.585 4.546 3.960 0.000 0.000 0.293 144 G HA3 0.585 4.546 3.960 0.000 0.000 0.293 144 G C -1.112 173.776 174.900 -0.021 0.000 1.341 144 G CA -0.545 44.543 45.100 -0.019 0.000 0.916 144 G HN 0.548 nan 8.290 nan 0.000 0.474 145 V N -1.659 118.239 119.914 -0.027 0.000 2.735 145 V HA 0.746 4.866 4.120 0.000 0.000 0.310 145 V C -0.529 175.538 176.094 -0.046 0.000 1.061 145 V CA -1.100 61.178 62.300 -0.035 0.000 0.913 145 V CB 1.660 33.464 31.823 -0.031 0.000 1.005 145 V HN 0.660 nan 8.190 nan 0.000 0.428 146 I N 4.904 125.429 120.570 -0.076 0.000 2.328 146 I HA 0.446 4.616 4.170 0.000 0.000 0.287 146 I C -2.358 173.695 176.117 -0.107 0.000 1.012 146 I CA -1.949 59.291 61.300 -0.099 0.000 1.195 146 I CB 1.797 39.686 38.000 -0.185 0.000 1.350 146 I HN 0.434 nan 8.210 nan 0.000 0.464 147 P HA 0.054 nan 4.420 nan 0.000 0.270 147 P C 0.599 177.861 177.300 -0.062 0.000 1.223 147 P CA -0.056 63.015 63.100 -0.048 0.000 0.785 147 P CB 0.903 32.592 31.700 -0.018 0.000 0.923 148 A N 2.480 125.272 122.820 -0.046 0.000 1.917 148 A HA -0.218 4.102 4.320 0.000 0.000 0.219 148 A C 2.075 179.650 177.584 -0.015 0.000 1.182 148 A CA 2.354 54.368 52.037 -0.038 0.000 0.633 148 A CB -1.777 17.214 19.000 -0.016 0.000 0.819 148 A HN 0.561 nan 8.150 nan 0.000 0.448 149 A N -1.059 121.761 122.820 -0.001 0.000 2.119 149 A HA 0.001 4.321 4.320 0.000 0.000 0.217 149 A C 1.550 179.150 177.584 0.027 0.000 1.153 149 A CA 1.284 53.331 52.037 0.017 0.000 0.692 149 A CB -0.151 18.861 19.000 0.020 0.000 0.799 149 A HN 0.397 nan 8.150 nan 0.000 0.458 150 E N 0.129 120.339 120.200 0.015 0.000 2.463 150 E HA 0.099 4.450 4.350 0.000 0.000 0.193 150 E C -0.102 176.513 176.600 0.025 0.000 1.041 150 E CA 0.104 56.526 56.400 0.036 0.000 0.879 150 E CB 0.142 29.866 29.700 0.041 0.000 0.997 150 E HN 0.718 nan 8.360 nan 0.000 0.478 151 Q N 0.296 120.098 119.800 0.002 0.000 2.222 151 Q HA 0.379 4.720 4.340 0.000 0.000 0.252 151 Q C -0.466 175.628 176.000 0.156 0.000 0.926 151 Q CA -0.572 55.249 55.803 0.030 0.000 0.899 151 Q CB 2.498 31.176 28.738 -0.100 0.000 1.250 151 Q HN -0.113 nan 8.270 nan 0.000 0.441 152 V N 4.523 124.601 119.914 0.273 0.000 2.432 152 V HA 0.248 4.368 4.120 0.000 0.000 0.275 152 V C -1.946 174.225 176.094 0.129 0.000 1.043 152 V CA -1.638 60.755 62.300 0.154 0.000 0.925 152 V CB 0.865 32.747 31.823 0.098 0.000 0.985 152 V HN 0.713 nan 8.190 nan 0.000 0.466 153 P HA 0.182 nan 4.420 nan 0.000 0.268 153 P C 0.860 178.156 177.300 -0.007 0.000 1.204 153 P CA 1.081 64.213 63.100 0.053 0.000 0.768 153 P CB 1.121 32.855 31.700 0.057 0.000 0.842 154 G N 1.980 110.776 108.800 -0.007 0.000 2.241 154 G HA2 -0.248 3.712 3.960 0.000 0.000 0.244 154 G HA3 -0.248 3.712 3.960 0.000 0.000 0.244 154 G C 0.171 175.011 174.900 -0.100 0.000 0.998 154 G CA 0.144 45.215 45.100 -0.048 0.000 0.621 154 G HN 0.657 nan 8.290 nan 0.000 0.519 155 E N 1.155 121.271 120.200 -0.140 0.000 2.354 155 E HA 0.518 4.868 4.350 0.000 0.000 0.269 155 E C 0.377 176.680 176.600 -0.495 0.000 1.036 155 E CA 0.246 56.457 56.400 -0.314 0.000 0.876 155 E CB 0.681 30.163 29.700 -0.364 0.000 1.009 155 E HN 0.227 nan 8.360 nan 0.000 0.416 156 S N 3.483 118.902 115.700 -0.467 0.000 2.489 156 S HA 0.187 4.657 4.470 0.000 0.000 0.277 156 S C -0.905 173.374 174.600 -0.535 0.000 1.230 156 S CA -0.406 57.574 58.200 -0.367 0.000 1.053 156 S CB 0.260 63.348 63.200 -0.187 0.000 0.955 156 S HN 0.500 nan 8.310 nan 0.000 0.488 157 Y N 2.453 122.761 120.300 0.013 0.000 2.722 157 Y HA 0.356 4.906 4.550 0.000 0.000 0.314 157 Y C 0.533 176.456 175.900 0.038 0.000 1.008 157 Y CA -0.831 57.282 58.100 0.021 0.000 1.294 157 Y CB 0.033 38.507 38.460 0.024 0.000 1.231 157 Y HN 0.650 nan 8.280 nan 0.000 0.558 158 E N 1.213 121.474 120.200 0.101 0.000 2.383 158 E HA 0.026 4.376 4.350 0.000 0.000 0.264 158 E C 0.090 176.746 176.600 0.093 0.000 1.050 158 E CA -0.498 55.970 56.400 0.112 0.000 0.896 158 E CB 0.453 30.163 29.700 0.017 0.000 0.982 158 E HN 0.350 nan 8.360 nan 0.000 0.424 159 H N 0.982 120.077 119.070 0.043 0.000 2.972 159 H HA 0.056 4.612 4.556 0.000 0.000 0.343 159 H C 1.034 176.377 175.328 0.025 0.000 1.054 159 H CA 0.578 56.647 56.048 0.034 0.000 1.412 159 H CB 0.557 30.334 29.762 0.025 0.000 1.385 159 H HN 0.791 nan 8.280 nan 0.000 0.600 160 G N 2.864 111.645 108.800 -0.031 0.000 2.234 160 G HA2 -0.282 3.679 3.960 0.000 0.000 0.235 160 G HA3 -0.282 3.679 3.960 0.000 0.000 0.235 160 G C 0.139 175.003 174.900 -0.059 0.000 0.997 160 G CA 0.105 45.154 45.100 -0.085 0.000 0.623 160 G HN 0.796 nan 8.290 nan 0.000 0.514 161 N N 0.756 119.430 118.700 -0.044 0.000 2.492 161 N HA 0.359 5.100 4.740 0.000 0.000 0.262 161 N C 0.236 175.748 175.510 0.003 0.000 1.202 161 N CA -0.154 52.880 53.050 -0.025 0.000 0.926 161 N CB 0.521 38.998 38.487 -0.016 0.000 1.078 161 N HN 0.398 nan 8.380 nan 0.000 0.454 162 R N 2.656 123.153 120.500 -0.005 0.000 2.407 162 R HA 0.443 4.783 4.340 0.000 0.000 0.303 162 R C -1.255 175.052 176.300 0.012 0.000 0.981 162 R CA -0.494 55.610 56.100 0.006 0.000 0.905 162 R CB 0.396 30.694 30.300 -0.004 0.000 1.099 162 R HN 0.440 nan 8.270 nan 0.000 0.459 163 L N 0.228 121.468 121.223 0.028 0.000 2.720 163 L HA 0.615 4.955 4.340 0.000 0.000 0.261 163 L C -1.198 175.695 176.870 0.040 0.000 1.046 163 L CA -1.098 53.763 54.840 0.035 0.000 0.886 163 L CB 1.188 43.286 42.059 0.065 0.000 1.493 163 L HN 0.550 nan 8.230 nan 0.000 0.407 164 R N -0.137 120.388 120.500 0.042 0.000 2.460 164 R HA 0.872 5.213 4.340 0.000 0.000 0.303 164 R C -1.372 174.971 176.300 0.072 0.000 0.968 164 R CA -0.484 55.644 56.100 0.046 0.000 0.889 164 R CB 1.739 32.060 30.300 0.035 0.000 1.123 164 R HN 0.788 nan 8.270 nan 0.000 0.455 165 C N 1.274 120.619 119.300 0.075 0.000 2.971 165 C HA 0.420 4.881 4.460 0.000 0.000 0.310 165 C C -1.030 174.037 174.990 0.129 0.000 1.285 165 C CA -1.040 58.039 59.018 0.101 0.000 1.593 165 C CB 1.335 29.116 27.740 0.070 0.000 2.076 165 C HN 0.772 nan 8.230 nan 0.000 0.472 166 Y N 0.739 121.042 120.300 0.005 0.000 2.330 166 Y HA 0.585 5.135 4.550 0.000 0.000 0.336 166 Y C -0.233 175.636 175.900 -0.051 0.000 1.036 166 Y CA -0.513 57.568 58.100 -0.032 0.000 1.125 166 Y CB 0.928 39.359 38.460 -0.047 0.000 1.194 166 Y HN 0.475 nan 8.280 nan 0.000 0.469 167 V N 8.308 127.866 119.914 -0.592 0.000 2.405 167 V HA 0.051 4.172 4.120 0.000 0.000 0.264 167 V C 0.816 176.549 176.094 -0.603 0.000 1.048 167 V CA 0.347 62.379 62.300 -0.447 0.000 0.966 167 V CB 0.370 31.997 31.823 -0.326 0.000 1.015 167 V HN 0.851 nan 8.190 nan 0.000 0.477 168 V N 2.087 121.829 119.914 -0.287 0.000 3.590 168 V HA 0.625 4.745 4.120 0.000 0.000 0.265 168 V C 0.793 176.829 176.094 -0.097 0.000 1.239 168 V CA 0.830 63.033 62.300 -0.163 0.000 1.117 168 V CB 0.023 31.863 31.823 0.028 0.000 0.818 168 V HN 0.844 nan 8.190 nan 0.000 0.451 169 G N -0.750 107.990 108.800 -0.099 0.000 2.732 169 G HA2 0.587 4.548 3.960 0.000 0.000 0.296 169 G HA3 0.587 4.548 3.960 0.000 0.000 0.296 169 G C -1.849 173.014 174.900 -0.063 0.000 1.448 169 G CA -0.321 44.741 45.100 -0.063 0.000 0.911 169 G HN 0.345 nan 8.290 nan 0.000 0.528 170 V N 1.293 121.177 119.914 -0.051 0.000 2.567 170 V HA 0.776 4.896 4.120 0.000 0.000 0.298 170 V C -0.361 175.715 176.094 -0.029 0.000 1.047 170 V CA -0.526 61.748 62.300 -0.043 0.000 0.880 170 V CB 1.881 33.674 31.823 -0.050 0.000 1.009 170 V HN 1.278 nan 8.190 nan 0.000 0.429 171 T N 1.337 115.877 114.554 -0.023 0.000 2.991 171 T HA 0.579 4.929 4.350 0.000 0.000 0.303 171 T C -0.364 174.329 174.700 -0.013 0.000 1.015 171 T CA -1.029 61.062 62.100 -0.016 0.000 1.007 171 T CB 1.481 70.342 68.868 -0.012 0.000 1.034 171 T HN 0.819 nan 8.240 nan 0.000 0.446 172 R N 1.920 122.413 120.500 -0.011 0.000 2.585 172 R HA 0.554 4.894 4.340 0.000 0.000 0.275 172 R C 0.529 176.824 176.300 -0.007 0.000 1.018 172 R CA -0.305 55.790 56.100 -0.009 0.000 1.072 172 R CB 0.022 30.318 30.300 -0.006 0.000 0.953 172 R HN 0.802 nan 8.270 nan 0.000 0.419 173 G N 1.075 109.871 108.800 -0.007 0.000 3.341 173 G HA2 0.458 4.418 3.960 0.000 0.000 0.177 173 G HA3 0.458 4.418 3.960 0.000 0.000 0.177 173 G C 0.223 175.120 174.900 -0.004 0.000 1.236 173 G CA -0.173 44.924 45.100 -0.006 0.000 0.888 173 G HN 0.659 nan 8.290 nan 0.000 0.644 174 A N -0.381 122.437 122.820 -0.004 0.000 1.909 174 A HA 0.278 4.598 4.320 0.000 0.000 0.215 174 A C 2.140 179.722 177.584 -0.002 0.000 1.392 174 A CA 1.853 53.888 52.037 -0.003 0.000 0.599 174 A CB -0.413 18.586 19.000 -0.002 0.000 1.029 174 A HN 0.364 nan 8.150 nan 0.000 0.480 175 R N 0.364 120.863 120.500 -0.002 0.000 2.312 175 R HA 0.160 4.500 4.340 0.000 0.000 0.205 175 R C -0.617 175.682 176.300 -0.002 0.000 0.904 175 R CA 0.844 56.944 56.100 -0.001 0.000 1.052 175 R CB 0.151 30.451 30.300 0.000 0.000 1.014 175 R HN 0.786 nan 8.270 nan 0.000 0.503 176 E N -1.005 119.193 120.200 -0.003 0.000 2.321 176 E HA 0.378 4.729 4.350 0.000 0.000 0.281 176 E C -2.820 173.775 176.600 -0.007 0.000 0.910 176 E CA -2.334 54.063 56.400 -0.005 0.000 0.770 176 E CB 1.594 31.291 29.700 -0.005 0.000 1.225 176 E HN -0.173 nan 8.360 nan 0.000 0.417 177 P HA 0.028 nan 4.420 nan 0.000 0.269 177 P C -0.930 176.361 177.300 -0.015 0.000 1.209 177 P CA -0.585 62.508 63.100 -0.012 0.000 0.776 177 P CB 0.384 32.075 31.700 -0.015 0.000 0.876 178 L N 4.205 125.419 121.223 -0.016 0.000 2.278 178 L HA 0.343 4.683 4.340 0.000 0.000 0.287 178 L C -0.751 176.105 176.870 -0.024 0.000 1.072 178 L CA 0.139 54.969 54.840 -0.018 0.000 0.819 178 L CB -0.395 41.655 42.059 -0.015 0.000 1.176 178 L HN 0.234 nan 8.230 nan 0.000 0.435 179 I N 5.018 125.572 120.570 -0.027 0.000 2.330 179 I HA 0.258 4.428 4.170 0.000 0.000 0.289 179 I C -0.090 176.005 176.117 -0.037 0.000 1.001 179 I CA -0.310 60.967 61.300 -0.037 0.000 1.193 179 I CB 1.261 39.238 38.000 -0.038 0.000 1.345 179 I HN 0.547 nan 8.210 nan 0.000 0.461 180 T N 7.508 122.037 114.554 -0.042 0.000 2.767 180 T HA 0.584 4.934 4.350 0.000 0.000 0.288 180 T C -0.030 174.644 174.700 -0.043 0.000 0.963 180 T CA -0.372 61.707 62.100 -0.034 0.000 1.019 180 T CB 0.842 69.697 68.868 -0.023 0.000 0.923 180 T HN 0.276 nan 8.240 nan 0.000 0.468 181 L N 2.001 123.208 121.223 -0.028 0.000 2.322 181 L HA 0.814 5.154 4.340 0.000 0.000 0.269 181 L C 0.275 177.160 176.870 0.026 0.000 1.012 181 L CA -0.881 53.950 54.840 -0.014 0.000 0.815 181 L CB 1.963 44.016 42.059 -0.011 0.000 1.295 181 L HN 0.558 nan 8.230 nan 0.000 0.438 182 S N -0.106 115.644 115.700 0.083 0.000 2.540 182 S HA 0.489 4.960 4.470 0.000 0.000 0.275 182 S C -0.023 174.672 174.600 0.158 0.000 1.123 182 S CA -0.662 57.617 58.200 0.132 0.000 0.907 182 S CB 1.762 65.093 63.200 0.218 0.000 1.081 182 S HN 0.618 nan 8.310 nan 0.000 0.476 183 R N 1.657 122.238 120.500 0.136 0.000 2.365 183 R HA 0.136 4.477 4.340 0.000 0.000 0.223 183 R C 1.525 177.905 176.300 0.133 0.000 0.899 183 R CA 1.081 57.270 56.100 0.149 0.000 1.059 183 R CB -0.050 30.368 30.300 0.196 0.000 1.086 183 R HN 0.847 nan 8.270 nan 0.000 0.522 184 T N -3.640 110.992 114.554 0.131 0.000 3.014 184 T HA 0.062 4.412 4.350 0.000 0.000 0.250 184 T C 0.810 175.562 174.700 0.087 0.000 1.060 184 T CA -0.096 62.063 62.100 0.098 0.000 1.040 184 T CB -0.138 68.778 68.868 0.079 0.000 0.971 184 T HN 0.144 nan 8.240 nan 0.000 0.497 185 H N 3.757 122.845 119.070 0.029 0.000 3.001 185 H HA 0.148 4.704 4.556 0.000 0.000 0.334 185 H C -1.162 174.099 175.328 -0.111 0.000 1.034 185 H CA -0.997 55.029 56.048 -0.038 0.000 1.420 185 H CB 1.118 30.854 29.762 -0.044 0.000 1.405 185 H HN -0.020 nan 8.280 nan 0.000 0.593 186 P HA -0.153 nan 4.420 nan 0.000 0.220 186 P C 0.351 177.640 177.300 -0.018 0.000 1.148 186 P CA 1.398 64.457 63.100 -0.069 0.000 0.803 186 P CB 0.264 31.891 31.700 -0.122 0.000 0.782 187 N N -0.355 118.363 118.700 0.031 0.000 2.364 187 N HA -0.116 4.624 4.740 0.000 0.000 0.183 187 N C 1.751 177.078 175.510 -0.305 0.000 1.022 187 N CA 0.035 52.922 53.050 -0.271 0.000 0.883 187 N CB -0.408 37.601 38.487 -0.797 0.000 0.965 187 N HN 0.029 nan 8.380 nan 0.000 0.438 188 L N 0.959 122.038 121.223 -0.240 0.000 2.083 188 L HA -0.110 4.230 4.340 0.000 0.000 0.209 188 L C 1.894 178.783 176.870 0.031 0.000 1.083 188 L CA 1.372 56.191 54.840 -0.035 0.000 0.752 188 L CB -0.393 41.698 42.059 0.052 0.000 0.899 188 L HN -0.058 nan 8.230 nan 0.000 0.433 189 V N -0.329 119.616 119.914 0.051 0.000 2.358 189 V HA -0.245 3.875 4.120 0.000 0.000 0.246 189 V C 2.701 178.929 176.094 0.224 0.000 1.047 189 V CA 1.867 64.253 62.300 0.143 0.000 1.035 189 V CB -0.686 31.235 31.823 0.164 0.000 0.658 189 V HN 0.430 nan 8.190 nan 0.000 0.452 190 R N 0.044 120.620 120.500 0.126 0.000 2.080 190 R HA -0.152 4.188 4.340 0.000 0.000 0.236 190 R C 2.510 178.896 176.300 0.142 0.000 1.137 190 R CA 1.382 57.557 56.100 0.124 0.000 0.943 190 R CB -0.333 29.994 30.300 0.046 0.000 0.846 190 R HN 0.369 nan 8.270 nan 0.000 0.431 191 K N 0.789 121.247 120.400 0.096 0.000 2.063 191 K HA -0.125 4.195 4.320 0.000 0.000 0.208 191 K C 2.163 178.813 176.600 0.084 0.000 1.048 191 K CA 1.186 57.533 56.287 0.099 0.000 0.928 191 K CB -0.323 32.250 32.500 0.122 0.000 0.713 191 K HN 0.242 nan 8.250 nan 0.000 0.442 192 L N -0.654 120.605 121.223 0.060 0.000 2.093 192 L HA -0.125 4.216 4.340 0.000 0.000 0.208 192 L C 2.363 179.191 176.870 -0.071 0.000 1.085 192 L CA 1.037 55.859 54.840 -0.030 0.000 0.755 192 L CB -0.398 41.599 42.059 -0.102 0.000 0.904 192 L HN 0.015 nan 8.230 nan 0.000 0.435 193 F N -0.745 119.214 119.950 0.015 0.000 2.234 193 F HA -0.213 4.314 4.527 0.000 0.000 0.299 193 F C 2.907 178.714 175.800 0.012 0.000 1.087 193 F CA 1.517 59.525 58.000 0.012 0.000 1.340 193 F CB -0.226 38.780 39.000 0.011 0.000 1.031 193 F HN -0.006 nan 8.300 nan 0.000 0.500 194 S N 0.173 115.982 115.700 0.182 0.000 2.383 194 S HA -0.130 4.340 4.470 0.000 0.000 0.227 194 S C 2.042 176.684 174.600 0.069 0.000 1.026 194 S CA 1.039 59.306 58.200 0.111 0.000 0.981 194 S CB -0.348 62.903 63.200 0.086 0.000 0.818 194 S HN 0.320 nan 8.310 nan 0.000 0.472 195 L N 0.628 121.878 121.223 0.045 0.000 2.217 195 L HA 0.040 4.381 4.340 0.000 0.000 0.211 195 L C 2.528 179.400 176.870 0.003 0.000 1.107 195 L CA 1.228 56.079 54.840 0.018 0.000 0.783 195 L CB -0.245 41.816 42.059 0.003 0.000 0.919 195 L HN 0.306 nan 8.230 nan 0.000 0.442 196 E N -0.557 119.638 120.200 -0.008 0.000 2.364 196 E HA 0.035 4.385 4.350 0.000 0.000 0.196 196 E C -0.018 176.600 176.600 0.030 0.000 0.990 196 E CA 0.280 56.667 56.400 -0.023 0.000 0.886 196 E CB 0.639 30.270 29.700 -0.114 0.000 0.866 196 E HN 0.052 nan 8.360 nan 0.000 0.493 197 V N 2.532 122.492 119.914 0.078 0.000 2.326 197 V HA 0.247 4.367 4.120 0.000 0.000 0.281 197 V C -1.945 174.188 176.094 0.065 0.000 1.015 197 V CA -1.412 60.944 62.300 0.094 0.000 0.823 197 V CB 1.502 33.423 31.823 0.162 0.000 1.009 197 V HN 0.041 nan 8.190 nan 0.000 0.436 198 P HA -0.131 nan 4.420 nan 0.000 0.216 198 P C 1.255 178.573 177.300 0.031 0.000 1.150 198 P CA 1.087 64.207 63.100 0.032 0.000 0.837 198 P CB 0.461 32.176 31.700 0.024 0.000 0.786 199 E N -1.036 119.184 120.200 0.034 0.000 2.204 199 E HA -0.098 4.252 4.350 0.000 0.000 0.194 199 E C 1.908 178.523 176.600 0.025 0.000 0.989 199 E CA 0.823 57.238 56.400 0.026 0.000 0.824 199 E CB -0.687 29.027 29.700 0.023 0.000 0.756 199 E HN 0.288 nan 8.360 nan 0.000 0.477 200 I N 0.150 120.744 120.570 0.040 0.000 2.406 200 I HA -0.143 4.027 4.170 0.000 0.000 0.249 200 I C 2.242 178.380 176.117 0.035 0.000 1.122 200 I CA 0.708 62.031 61.300 0.038 0.000 1.431 200 I CB -0.216 37.825 38.000 0.067 0.000 1.087 200 I HN 0.096 nan 8.210 nan 0.000 0.424 201 A N 1.418 124.262 122.820 0.040 0.000 1.933 201 A HA -0.250 4.070 4.320 0.000 0.000 0.218 201 A C 1.675 179.272 177.584 0.022 0.000 1.175 201 A CA 2.241 54.297 52.037 0.032 0.000 0.628 201 A CB -0.672 18.346 19.000 0.031 0.000 0.814 201 A HN 0.600 nan 8.150 nan 0.000 0.444 202 D N -2.877 117.534 120.400 0.018 0.000 2.328 202 D HA 0.333 4.973 4.640 0.000 0.000 0.221 202 D C 1.078 177.383 176.300 0.008 0.000 1.072 202 D CA 0.798 54.805 54.000 0.012 0.000 0.850 202 D CB -0.397 40.410 40.800 0.011 0.000 0.922 202 D HN 0.712 nan 8.370 nan 0.000 0.516 203 G N -0.342 108.462 108.800 0.008 0.000 2.159 203 G HA2 -0.366 3.594 3.960 0.000 0.000 0.256 203 G HA3 -0.366 3.594 3.960 0.000 0.000 0.256 203 G C 1.315 176.213 174.900 -0.003 0.000 0.977 203 G CA 0.483 45.584 45.100 0.000 0.000 0.652 203 G HN 0.331 nan 8.290 nan 0.000 0.531 204 S N -1.302 114.399 115.700 0.001 0.000 2.406 204 S HA 0.251 4.721 4.470 0.000 0.000 0.228 204 S C 0.981 175.578 174.600 -0.005 0.000 1.020 204 S CA 1.263 59.463 58.200 -0.000 0.000 0.965 204 S CB 0.342 63.545 63.200 0.004 0.000 0.798 204 S HN 0.626 nan 8.310 nan 0.000 0.488 205 V N 1.824 121.735 119.914 -0.005 0.000 2.656 205 V HA 0.395 4.515 4.120 0.000 0.000 0.307 205 V C -0.702 175.377 176.094 -0.025 0.000 1.051 205 V CA -0.833 61.459 62.300 -0.015 0.000 0.893 205 V CB 2.092 33.909 31.823 -0.009 0.000 0.999 205 V HN 0.200 nan 8.190 nan 0.000 0.426 206 E N 3.877 124.050 120.200 -0.046 0.000 2.195 206 E HA 0.579 4.929 4.350 0.000 0.000 0.271 206 E C -1.101 175.447 176.600 -0.088 0.000 0.923 206 E CA -0.731 55.632 56.400 -0.063 0.000 0.790 206 E CB 2.819 32.469 29.700 -0.084 0.000 1.155 206 E HN 0.519 nan 8.360 nan 0.000 0.402 207 I N 3.149 123.670 120.570 -0.081 0.000 2.312 207 I HA 0.032 4.202 4.170 0.000 0.000 0.291 207 I C 0.896 176.945 176.117 -0.112 0.000 1.031 207 I CA -0.184 61.059 61.300 -0.096 0.000 1.293 207 I CB 1.116 39.073 38.000 -0.071 0.000 1.403 207 I HN 0.458 nan 8.210 nan 0.000 0.484 208 V N 6.024 125.845 119.914 -0.156 0.000 2.535 208 V HA 0.167 4.287 4.120 0.000 0.000 0.246 208 V C 0.847 176.882 176.094 -0.099 0.000 1.045 208 V CA 1.079 63.241 62.300 -0.231 0.000 1.058 208 V CB -0.232 31.279 31.823 -0.519 0.000 0.689 208 V HN 0.849 nan 8.190 nan 0.000 0.461 209 A N -1.123 121.689 122.820 -0.014 0.000 2.601 209 A HA 0.737 5.057 4.320 0.000 0.000 0.291 209 A C -1.613 175.997 177.584 0.043 0.000 1.075 209 A CA -0.369 51.699 52.037 0.051 0.000 0.671 209 A CB 1.907 21.004 19.000 0.161 0.000 1.277 209 A HN -0.018 nan 8.150 nan 0.000 0.417 210 V N -0.076 119.858 119.914 0.034 0.000 2.808 210 V HA 0.793 4.913 4.120 0.000 0.000 0.308 210 V C -0.111 175.992 176.094 0.016 0.000 1.099 210 V CA -0.030 62.281 62.300 0.019 0.000 0.920 210 V CB 1.814 33.643 31.823 0.009 0.000 1.014 210 V HN 1.841 nan 8.190 nan 0.000 0.425 211 A N 4.620 127.449 122.820 0.015 0.000 2.343 211 A HA 0.928 5.248 4.320 0.000 0.000 0.308 211 A C -0.603 176.987 177.584 0.009 0.000 1.092 211 A CA -0.687 51.353 52.037 0.005 0.000 0.751 211 A CB 1.395 20.397 19.000 0.004 0.000 1.203 211 A HN 0.826 nan 8.150 nan 0.000 0.452 212 R N 1.971 122.471 120.500 0.000 0.000 2.628 212 R HA 0.487 4.828 4.340 0.000 0.000 0.288 212 R C -1.401 174.912 176.300 0.023 0.000 0.980 212 R CA -0.335 55.774 56.100 0.016 0.000 0.891 212 R CB 1.478 31.784 30.300 0.010 0.000 1.188 212 R HN 0.735 nan 8.270 nan 0.000 0.450 213 E N 3.297 123.529 120.200 0.053 0.000 2.683 213 E HA 0.203 4.553 4.350 0.000 0.000 0.224 213 E C -0.768 175.912 176.600 0.132 0.000 1.046 213 E CA -0.523 55.928 56.400 0.086 0.000 0.811 213 E CB 1.654 31.402 29.700 0.081 0.000 1.296 213 E HN 0.715 nan 8.360 nan 0.000 0.421 214 A N 1.060 123.934 122.820 0.090 0.000 2.591 214 A HA 0.232 4.552 4.320 0.000 0.000 0.244 214 A C 1.450 179.046 177.584 0.020 0.000 1.031 214 A CA 1.339 53.413 52.037 0.062 0.000 0.767 214 A CB -0.363 18.671 19.000 0.057 0.000 0.942 214 A HN 0.861 nan 8.150 nan 0.000 0.514 215 G N 1.585 110.347 108.800 -0.064 0.000 2.176 215 G HA2 -0.239 3.721 3.960 0.000 0.000 0.253 215 G HA3 -0.239 3.721 3.960 0.000 0.000 0.253 215 G C 0.608 175.229 174.900 -0.465 0.000 0.979 215 G CA 0.806 45.757 45.100 -0.250 0.000 0.641 215 G HN 0.990 nan 8.290 nan 0.000 0.530 216 H N -0.995 118.085 119.070 0.015 0.000 2.027 216 H HA 0.354 4.911 4.556 0.000 0.000 0.209 216 H C 1.187 176.524 175.328 0.014 0.000 0.903 216 H CA 0.981 57.036 56.048 0.012 0.000 1.078 216 H CB 1.019 30.786 29.762 0.009 0.000 1.248 216 H HN 0.469 nan 8.280 nan 0.000 0.432 217 R N 0.489 121.081 120.500 0.153 0.000 2.664 217 R HA 0.399 4.739 4.340 0.000 0.000 0.260 217 R C -1.669 174.675 176.300 0.073 0.000 1.062 217 R CA -0.223 55.931 56.100 0.091 0.000 0.902 217 R CB 1.967 32.313 30.300 0.077 0.000 1.258 217 R HN 0.118 nan 8.270 nan 0.000 0.465 218 S N 1.582 117.322 115.700 0.066 0.000 2.570 218 S HA 0.561 5.031 4.470 0.000 0.000 0.286 218 S C -1.446 173.185 174.600 0.051 0.000 1.099 218 S CA -0.877 57.359 58.200 0.060 0.000 0.913 218 S CB 2.008 65.256 63.200 0.079 0.000 1.085 218 S HN 0.445 nan 8.310 nan 0.000 0.480 219 K N 1.435 121.855 120.400 0.033 0.000 2.316 219 K HA 0.643 4.963 4.320 0.000 0.000 0.251 219 K C -1.291 175.316 176.600 0.012 0.000 0.934 219 K CA -0.557 55.743 56.287 0.021 0.000 0.802 219 K CB 2.306 34.813 32.500 0.012 0.000 1.171 219 K HN 0.559 nan 8.250 nan 0.000 0.426 220 I N 1.318 121.877 120.570 -0.019 0.000 2.534 220 I HA 0.435 4.605 4.170 0.000 0.000 0.288 220 I C -1.390 174.707 176.117 -0.033 0.000 1.077 220 I CA -0.552 60.711 61.300 -0.062 0.000 1.051 220 I CB 1.582 39.452 38.000 -0.218 0.000 1.234 220 I HN 0.753 nan 8.210 nan 0.000 0.425 221 A N 7.522 130.365 122.820 0.039 0.000 2.290 221 A HA 0.746 5.066 4.320 0.000 0.000 0.310 221 A C -0.718 176.859 177.584 -0.012 0.000 1.202 221 A CA -0.390 51.710 52.037 0.105 0.000 0.837 221 A CB 1.075 20.271 19.000 0.327 0.000 1.139 221 A HN 0.787 nan 8.150 nan 0.000 0.509 222 V N 0.584 120.487 119.914 -0.018 0.000 3.074 222 V HA 0.991 5.111 4.120 0.000 0.000 0.314 222 V C -0.575 175.508 176.094 -0.018 0.000 1.117 222 V CA -1.104 61.161 62.300 -0.058 0.000 1.014 222 V CB 1.774 33.544 31.823 -0.088 0.000 1.057 222 V HN 1.252 nan 8.190 nan 0.000 0.438 223 R N 0.847 121.324 120.500 -0.038 0.000 2.707 223 R HA 0.771 5.111 4.340 0.000 0.000 0.272 223 R C -1.005 175.285 176.300 -0.018 0.000 1.011 223 R CA -0.396 55.703 56.100 -0.003 0.000 0.893 223 R CB 1.784 32.099 30.300 0.025 0.000 1.233 223 R HN 0.847 nan 8.270 nan 0.000 0.464 224 S N 0.404 116.101 115.700 -0.005 0.000 2.541 224 S HA 0.295 4.765 4.470 0.000 0.000 0.283 224 S C -0.189 174.407 174.600 -0.007 0.000 1.196 224 S CA -0.773 57.422 58.200 -0.008 0.000 1.062 224 S CB 0.928 64.126 63.200 -0.004 0.000 1.009 224 S HN 0.709 nan 8.310 nan 0.000 0.502 225 N N 2.118 120.813 118.700 -0.009 0.000 2.236 225 N HA 0.175 4.916 4.740 0.000 0.000 0.196 225 N C -0.849 174.659 175.510 -0.004 0.000 1.114 225 N CA 0.266 53.312 53.050 -0.007 0.000 0.859 225 N CB 0.783 39.264 38.487 -0.010 0.000 0.982 225 N HN 0.337 nan 8.380 nan 0.000 0.493 226 V N 1.312 121.225 119.914 -0.003 0.000 2.409 226 V HA 0.517 4.637 4.120 0.000 0.000 0.291 226 V C 0.124 176.217 176.094 -0.001 0.000 1.020 226 V CA -1.461 60.838 62.300 -0.001 0.000 0.848 226 V CB 1.328 33.151 31.823 0.000 0.000 0.990 226 V HN 0.105 nan 8.190 nan 0.000 0.430 227 A N 3.688 126.508 122.820 -0.001 0.000 2.546 227 A HA 0.513 4.833 4.320 0.000 0.000 0.243 227 A C 1.515 179.099 177.584 -0.001 0.000 1.063 227 A CA 0.826 52.862 52.037 -0.001 0.000 0.757 227 A CB -0.432 nan 19.000 nan 0.000 0.991 227 A HN 2.240 nan 8.150 nan 0.000 0.503 228 G N 0.615 109.414 108.800 -0.001 0.000 2.176 228 G HA2 -0.137 3.824 3.960 0.000 0.000 0.253 228 G HA3 -0.137 3.824 3.960 0.000 0.000 0.253 228 G C 0.034 174.934 174.900 0.001 0.000 0.979 228 G CA 0.431 45.530 45.100 -0.000 0.000 0.641 228 G HN 1.668 nan 8.290 nan 0.000 0.530 229 L N 1.709 122.932 121.223 0.001 0.000 2.257 229 L HA 0.615 4.955 4.340 0.000 0.000 0.290 229 L C 0.054 176.924 176.870 0.001 0.000 1.044 229 L CA -1.282 53.560 54.840 0.002 0.000 0.810 229 L CB 1.078 43.138 42.059 0.003 0.000 1.193 229 L HN 0.167 nan 8.230 nan 0.000 0.425 230 N N 3.981 122.683 118.700 0.003 0.000 2.401 230 N HA 0.144 4.884 4.740 0.000 0.000 0.255 230 N C 0.777 176.289 175.510 0.003 0.000 1.110 230 N CA 0.613 53.664 53.050 0.002 0.000 0.949 230 N CB 1.750 40.239 38.487 0.004 0.000 1.110 230 N HN 0.881 nan 8.380 nan 0.000 0.490 231 A N 4.927 127.746 122.820 -0.002 0.000 1.877 231 A HA -0.168 4.152 4.320 0.000 0.000 0.216 231 A C 2.106 179.684 177.584 -0.009 0.000 1.186 231 A CA 1.408 53.440 52.037 -0.007 0.000 0.620 231 A CB -0.323 18.669 19.000 -0.014 0.000 0.822 231 A HN 0.773 nan 8.150 nan 0.000 0.443 232 K N -0.705 119.690 120.400 -0.007 0.000 2.057 232 K HA -0.098 4.222 4.320 0.000 0.000 0.207 232 K C 1.989 178.595 176.600 0.011 0.000 1.049 232 K CA 1.427 57.710 56.287 -0.006 0.000 0.931 232 K CB -0.536 31.963 32.500 -0.001 0.000 0.714 232 K HN 0.386 nan 8.250 nan 0.000 0.440 233 G N 0.113 108.921 108.800 0.014 0.000 2.422 233 G HA2 -0.240 3.721 3.960 0.000 0.000 0.218 233 G HA3 -0.240 3.721 3.960 0.000 0.000 0.218 233 G C 1.532 176.451 174.900 0.032 0.000 1.146 233 G CA 0.824 45.937 45.100 0.022 0.000 0.769 233 G HN 0.429 nan 8.290 nan 0.000 0.547 234 A N -0.081 122.756 122.820 0.029 0.000 1.930 234 A HA -0.048 4.273 4.320 0.000 0.000 0.217 234 A C 2.513 180.139 177.584 0.070 0.000 1.175 234 A CA 1.729 53.790 52.037 0.040 0.000 0.627 234 A CB -0.825 18.192 19.000 0.030 0.000 0.815 234 A HN 0.422 nan 8.150 nan 0.000 0.443 235 C N -0.903 118.438 119.300 0.069 0.000 2.467 235 C HA 0.109 4.569 4.460 0.000 0.000 0.279 235 C C 2.500 177.613 174.990 0.205 0.000 1.347 235 C CA 0.522 59.625 59.018 0.141 0.000 1.748 235 C CB -1.217 26.517 27.740 -0.010 0.000 1.977 235 C HN 0.612 nan 8.230 nan 0.000 0.501 236 I N 0.601 121.242 120.570 0.118 0.000 2.233 236 I HA 0.143 4.313 4.170 0.000 0.000 0.243 236 I C 1.570 177.739 176.117 0.086 0.000 1.093 236 I CA 1.569 62.934 61.300 0.108 0.000 1.380 236 I CB -0.879 37.161 38.000 0.066 0.000 1.067 236 I HN 0.519 nan 8.210 nan 0.000 0.413 237 G N 0.670 109.510 108.800 0.066 0.000 2.746 237 G HA2 -0.147 3.813 3.960 0.000 0.000 0.685 237 G HA3 -0.147 3.813 3.960 0.000 0.000 0.685 237 G C -2.824 172.097 174.900 0.034 0.000 1.350 237 G CA -1.197 43.932 45.100 0.048 0.000 0.837 237 G HN 0.034 nan 8.290 nan 0.000 0.564 238 P HA 0.328 nan 4.420 nan 0.000 0.266 238 P C 0.961 178.271 177.300 0.016 0.000 1.215 238 P CA 0.538 63.649 63.100 0.018 0.000 0.763 238 P CB 0.456 32.164 31.700 0.014 0.000 0.806 239 M N 1.979 121.589 119.600 0.016 0.000 2.907 239 M HA -0.220 4.260 4.480 0.000 0.000 0.186 239 M C 1.060 177.370 176.300 0.017 0.000 0.631 239 M CA 1.640 56.949 55.300 0.014 0.000 0.700 239 M CB -2.990 29.616 32.600 0.010 0.000 2.523 239 M HN 0.753 nan 8.290 nan 0.000 0.323 240 G N 0.802 109.616 108.800 0.024 0.000 2.136 240 G HA2 -0.345 3.615 3.960 0.000 0.000 0.242 240 G HA3 -0.345 3.615 3.960 0.000 0.000 0.242 240 G C 0.674 175.588 174.900 0.024 0.000 0.989 240 G CA 1.356 46.475 45.100 0.031 0.000 0.682 240 G HN 0.848 nan 8.290 nan 0.000 0.522 241 Q N -0.409 119.400 119.800 0.016 0.000 2.170 241 Q HA -0.018 4.322 4.340 0.000 0.000 0.203 241 Q C 2.431 178.428 176.000 -0.005 0.000 0.976 241 Q CA 1.408 57.213 55.803 0.003 0.000 0.858 241 Q CB -0.234 28.505 28.738 0.001 0.000 0.907 241 Q HN 0.625 nan 8.270 nan 0.000 0.433 242 R N 0.433 120.939 120.500 0.011 0.000 2.062 242 R HA -0.040 4.300 4.340 0.000 0.000 0.229 242 R C 2.504 178.779 176.300 -0.040 0.000 1.128 242 R CA 1.270 57.369 56.100 -0.003 0.000 0.960 242 R CB -0.505 29.827 30.300 0.053 0.000 0.855 242 R HN 0.196 nan 8.270 nan 0.000 0.432 243 V N 1.378 121.319 119.914 0.044 0.000 2.427 243 V HA -0.203 3.917 4.120 0.000 0.000 0.248 243 V C 2.049 178.127 176.094 -0.027 0.000 1.051 243 V CA 1.627 63.961 62.300 0.056 0.000 1.048 243 V CB -0.283 31.646 31.823 0.177 0.000 0.666 243 V HN 0.255 nan 8.190 nan 0.000 0.456 244 R N -0.024 120.467 120.500 -0.015 0.000 2.120 244 R HA -0.108 4.232 4.340 0.000 0.000 0.234 244 R C 2.098 178.364 176.300 -0.057 0.000 1.123 244 R CA 1.575 57.659 56.100 -0.025 0.000 0.975 244 R CB -0.386 29.907 30.300 -0.012 0.000 0.866 244 R HN 0.530 nan 8.270 nan 0.000 0.446 245 N N 0.103 118.754 118.700 -0.081 0.000 2.188 245 N HA -0.103 4.637 4.740 0.000 0.000 0.184 245 N C 1.797 177.223 175.510 -0.141 0.000 1.018 245 N CA 0.949 53.940 53.050 -0.097 0.000 0.858 245 N CB -0.155 38.275 38.487 -0.095 0.000 0.989 245 N HN -0.004 nan 8.380 nan 0.000 0.426 246 V N 1.402 121.175 119.914 -0.234 0.000 2.307 246 V HA -0.168 3.952 4.120 0.000 0.000 0.245 246 V C 2.310 178.310 176.094 -0.157 0.000 1.045 246 V CA 1.287 63.405 62.300 -0.302 0.000 1.024 246 V CB -0.456 30.958 31.823 -0.682 0.000 0.651 246 V HN 0.231 nan 8.190 nan 0.000 0.449 247 M N 0.993 120.529 119.600 -0.106 0.000 2.082 247 M HA -0.207 4.273 4.480 0.000 0.000 0.258 247 M C 2.511 178.782 176.300 -0.048 0.000 1.069 247 M CA 2.427 57.699 55.300 -0.046 0.000 1.102 247 M CB -0.664 31.924 32.600 -0.019 0.000 1.336 247 M HN 0.588 nan 8.290 nan 0.000 0.404 248 S N -0.125 115.542 115.700 -0.054 0.000 2.382 248 S HA -0.203 4.267 4.470 0.000 0.000 0.228 248 S C 1.724 176.294 174.600 -0.050 0.000 1.027 248 S CA 1.671 59.842 58.200 -0.048 0.000 0.991 248 S CB -0.456 62.717 63.200 -0.046 0.000 0.823 248 S HN 0.459 nan 8.310 nan 0.000 0.469 249 E N 1.581 121.747 120.200 -0.057 0.000 2.204 249 E HA 0.050 4.400 4.350 0.000 0.000 0.194 249 E C 1.218 177.797 176.600 -0.036 0.000 0.989 249 E CA 0.829 57.201 56.400 -0.047 0.000 0.824 249 E CB -0.457 29.211 29.700 -0.053 0.000 0.756 249 E HN 0.693 nan 8.360 nan 0.000 0.477 250 L N 0.365 121.565 121.223 -0.038 0.000 2.851 250 L HA 0.248 4.588 4.340 0.000 0.000 0.237 250 L C 0.079 176.926 176.870 -0.038 0.000 1.257 250 L CA -0.007 54.819 54.840 -0.025 0.000 1.061 250 L CB -0.185 41.867 42.059 -0.012 0.000 1.372 250 L HN -0.043 nan 8.230 nan 0.000 0.493 251 S N 0.674 116.343 115.700 -0.051 0.000 3.641 251 S HA -0.225 4.245 4.470 0.000 0.000 0.346 251 S C 1.327 175.894 174.600 -0.056 0.000 1.074 251 S CA 0.776 58.938 58.200 -0.065 0.000 1.026 251 S CB -1.367 61.780 63.200 -0.088 0.000 0.908 251 S HN 0.964 nan 8.310 nan 0.000 0.479 252 G N 0.140 108.915 108.800 -0.042 0.000 2.176 252 G HA2 -0.310 3.650 3.960 0.000 0.000 0.253 252 G HA3 -0.310 3.650 3.960 0.000 0.000 0.253 252 G C -0.239 174.649 174.900 -0.021 0.000 0.979 252 G CA 0.445 45.527 45.100 -0.031 0.000 0.641 252 G HN 0.887 nan 8.290 nan 0.000 0.530 253 E N 1.095 121.281 120.200 -0.022 0.000 2.529 253 E HA 0.258 4.609 4.350 0.000 0.000 0.259 253 E C 0.616 177.229 176.600 0.023 0.000 0.966 253 E CA 0.137 56.535 56.400 -0.004 0.000 0.937 253 E CB 0.274 29.975 29.700 0.002 0.000 0.923 253 E HN 0.419 nan 8.360 nan 0.000 0.468 254 K N 3.954 124.376 120.400 0.038 0.000 2.237 254 K HA 0.340 4.661 4.320 0.000 0.000 0.270 254 K C -0.305 176.336 176.600 0.068 0.000 1.015 254 K CA -0.057 56.259 56.287 0.049 0.000 0.949 254 K CB 0.777 33.305 32.500 0.047 0.000 0.976 254 K HN 0.452 nan 8.250 nan 0.000 0.472 255 I N 2.368 122.988 120.570 0.083 0.000 2.512 255 I HA 0.138 4.308 4.170 0.000 0.000 0.287 255 I C -1.095 175.074 176.117 0.088 0.000 1.069 255 I CA -0.924 60.444 61.300 0.113 0.000 1.056 255 I CB 1.971 40.098 38.000 0.211 0.000 1.229 255 I HN 0.432 nan 8.210 nan 0.000 0.429 256 D N 7.507 127.942 120.400 0.057 0.000 2.274 256 D HA 0.445 5.085 4.640 0.000 0.000 0.239 256 D C -0.101 176.208 176.300 0.014 0.000 1.104 256 D CA -0.032 53.988 54.000 0.034 0.000 0.840 256 D CB 2.006 42.818 40.800 0.020 0.000 1.100 256 D HN 0.310 nan 8.370 nan 0.000 0.477 257 I N 3.588 124.161 120.570 0.005 0.000 2.304 257 I HA 0.187 4.357 4.170 0.000 0.000 0.291 257 I C -0.039 176.074 176.117 -0.007 0.000 1.018 257 I CA -0.568 60.710 61.300 -0.038 0.000 1.260 257 I CB 0.776 38.749 38.000 -0.045 0.000 1.390 257 I HN 0.073 nan 8.210 nan 0.000 0.475 258 I N 5.121 125.697 120.570 0.011 0.000 2.460 258 I HA 0.270 4.440 4.170 0.000 0.000 0.298 258 I C 0.051 176.216 176.117 0.080 0.000 0.989 258 I CA -0.589 60.750 61.300 0.066 0.000 1.173 258 I CB 1.473 39.551 38.000 0.131 0.000 1.338 258 I HN 0.442 nan 8.210 nan 0.000 0.456 259 D N 4.884 125.329 120.400 0.075 0.000 2.317 259 D HA 0.084 4.724 4.640 0.000 0.000 0.252 259 D C -0.315 176.016 176.300 0.052 0.000 1.174 259 D CA 0.001 54.029 54.000 0.046 0.000 0.866 259 D CB 1.114 41.920 40.800 0.010 0.000 1.127 259 D HN 0.334 nan 8.370 nan 0.000 0.467 260 Y N 2.160 122.360 120.300 -0.168 0.000 2.326 260 Y HA 0.208 4.758 4.550 0.000 0.000 0.333 260 Y C -0.122 175.565 175.900 -0.355 0.000 1.240 260 Y CA 0.209 58.014 58.100 -0.492 0.000 1.365 260 Y CB 0.854 39.008 38.460 -0.511 0.000 1.289 260 Y HN 0.225 nan 8.280 nan 0.000 0.548 261 D N 3.358 122.895 120.400 -1.439 0.000 2.947 261 D HA 0.113 4.753 4.640 0.000 0.000 0.224 261 D C -0.436 175.192 176.300 -1.121 0.000 1.230 261 D CA -0.377 53.096 54.000 -0.878 0.000 0.871 261 D CB 1.726 42.289 40.800 -0.395 0.000 1.671 261 D HN 0.711 nan 8.370 nan 0.000 0.507 262 D N 1.138 121.175 120.400 -0.604 0.000 2.218 262 D HA -0.130 4.510 4.640 0.000 0.000 0.204 262 D C 0.227 176.402 176.300 -0.209 0.000 0.976 262 D CA 1.042 54.856 54.000 -0.310 0.000 0.853 262 D CB 0.196 40.937 40.800 -0.097 0.000 0.939 262 D HN 0.425 nan 8.370 nan 0.000 0.481 263 D N 0.695 120.965 120.400 -0.216 0.000 2.316 263 D HA 0.038 4.678 4.640 0.000 0.000 0.245 263 D C -1.299 174.894 176.300 -0.178 0.000 1.171 263 D CA -1.795 52.119 54.000 -0.144 0.000 0.856 263 D CB 1.673 42.400 40.800 -0.122 0.000 1.090 263 D HN -0.119 nan 8.370 nan 0.000 0.476 264 P HA -0.264 nan 4.420 nan 0.000 0.216 264 P C 1.056 178.063 177.300 -0.489 0.000 1.153 264 P CA 1.251 64.133 63.100 -0.363 0.000 0.858 264 P CB 0.130 31.551 31.700 -0.466 0.000 0.789 265 A N 0.555 123.155 122.820 -0.368 0.000 1.908 265 A HA -0.191 4.130 4.320 0.000 0.000 0.218 265 A C 2.439 179.899 177.584 -0.207 0.000 1.181 265 A CA 1.517 53.378 52.037 -0.293 0.000 0.627 265 A CB -1.095 17.800 19.000 -0.175 0.000 0.818 265 A HN 0.103 nan 8.150 nan 0.000 0.445 266 R N -1.937 118.470 120.500 -0.156 0.000 2.090 266 R HA -0.017 4.324 4.340 0.000 0.000 0.228 266 R C 2.102 178.369 176.300 -0.055 0.000 1.110 266 R CA 1.295 57.331 56.100 -0.106 0.000 0.973 266 R CB -0.477 29.759 30.300 -0.106 0.000 0.869 266 R HN 0.705 nan 8.270 nan 0.000 0.440 267 F N 1.044 120.817 119.950 -0.294 0.000 2.146 267 F HA -0.217 4.311 4.527 0.001 0.000 0.298 267 F C 2.125 177.793 175.800 -0.220 0.000 1.096 267 F CA 0.761 58.596 58.000 -0.275 0.000 1.275 267 F CB 0.135 38.936 39.000 -0.332 0.000 1.008 267 F HN -0.241 nan 8.300 nan 0.000 0.480 268 V N 0.657 120.378 119.914 -0.321 0.000 2.343 268 V HA -0.338 3.782 4.120 0.000 0.000 0.247 268 V C 2.672 178.635 176.094 -0.218 0.000 1.051 268 V CA 1.760 63.835 62.300 -0.376 0.000 1.036 268 V CB -1.268 30.330 31.823 -0.375 0.000 0.654 268 V HN 0.494 nan 8.190 nan 0.000 0.451 269 A N 0.421 123.151 122.820 -0.151 0.000 1.877 269 A HA -0.233 4.087 4.320 0.000 0.000 0.216 269 A C 2.052 179.594 177.584 -0.070 0.000 1.186 269 A CA 2.095 54.074 52.037 -0.097 0.000 0.620 269 A CB -0.700 18.254 19.000 -0.077 0.000 0.822 269 A HN 0.590 nan 8.150 nan 0.000 0.443 270 N N 0.596 119.274 118.700 -0.037 0.000 2.120 270 N HA -0.106 4.634 4.740 0.000 0.000 0.188 270 N C 1.784 177.290 175.510 -0.007 0.000 1.024 270 N CA 1.597 54.654 53.050 0.010 0.000 0.852 270 N CB -0.650 37.893 38.487 0.094 0.000 1.003 270 N HN 0.472 nan 8.380 nan 0.000 0.424 271 A N 0.655 123.427 122.820 -0.080 0.000 2.019 271 A HA -0.026 4.294 4.320 0.000 0.000 0.219 271 A C 2.120 179.648 177.584 -0.093 0.000 1.164 271 A CA 0.811 52.770 52.037 -0.130 0.000 0.644 271 A CB -0.579 18.216 19.000 -0.342 0.000 0.805 271 A HN 0.252 nan 8.150 nan 0.000 0.449 272 L N -0.050 121.119 121.223 -0.089 0.000 2.554 272 L HA 0.027 4.367 4.340 0.000 0.000 0.226 272 L C 1.450 178.291 176.870 -0.048 0.000 1.137 272 L CA 0.002 54.800 54.840 -0.069 0.000 0.863 272 L CB -0.215 41.800 42.059 -0.073 0.000 0.985 272 L HN 0.394 nan 8.230 nan 0.000 0.451 273 S N 1.135 116.813 115.700 -0.036 0.000 2.558 273 S HA 0.033 4.503 4.470 0.000 0.000 0.287 273 S C -1.158 173.431 174.600 -0.019 0.000 1.321 273 S CA -0.966 57.220 58.200 -0.023 0.000 1.048 273 S CB 0.582 63.776 63.200 -0.009 0.000 0.844 273 S HN 0.081 nan 8.310 nan 0.000 0.512 274 P HA 0.152 nan 4.420 nan 0.000 0.242 274 P C 0.071 177.352 177.300 -0.032 0.000 1.197 274 P CA 0.139 63.228 63.100 -0.018 0.000 0.765 274 P CB -0.402 31.291 31.700 -0.011 0.000 0.936 275 A N 0.660 123.454 122.820 -0.043 0.000 2.445 275 A HA 0.241 4.561 4.320 0.000 0.000 0.242 275 A C 0.306 177.855 177.584 -0.058 0.000 1.075 275 A CA -0.044 51.956 52.037 -0.061 0.000 0.777 275 A CB 0.024 18.983 19.000 -0.068 0.000 1.013 275 A HN -0.054 nan 8.150 nan 0.000 0.493 276 K N 0.781 121.139 120.400 -0.070 0.000 2.205 276 K HA 0.521 4.842 4.320 0.000 0.000 0.279 276 K C -0.958 175.609 176.600 -0.054 0.000 1.027 276 K CA 0.090 56.345 56.287 -0.053 0.000 0.932 276 K CB 1.141 33.612 32.500 -0.048 0.000 1.032 276 K HN 0.387 nan 8.250 nan 0.000 0.466 277 V N 4.793 124.682 119.914 -0.041 0.000 2.555 277 V HA 0.194 4.315 4.120 0.000 0.000 0.302 277 V C 0.718 176.796 176.094 -0.027 0.000 1.038 277 V CA -0.699 61.577 62.300 -0.040 0.000 0.887 277 V CB 1.705 33.500 31.823 -0.047 0.000 0.991 277 V HN 0.663 nan 8.190 nan 0.000 0.434 278 V N 2.776 122.677 119.914 -0.021 0.000 2.331 278 V HA 0.089 4.210 4.120 0.000 0.000 0.242 278 V C 0.813 176.898 176.094 -0.016 0.000 1.034 278 V CA 1.608 63.902 62.300 -0.010 0.000 1.027 278 V CB 0.497 32.320 31.823 0.000 0.000 0.667 278 V HN 0.980 nan 8.190 nan 0.000 0.457 279 S N -1.828 113.859 115.700 -0.021 0.000 2.565 279 S HA 0.700 5.170 4.470 0.000 0.000 0.269 279 S C -1.373 173.208 174.600 -0.033 0.000 1.153 279 S CA -0.665 57.520 58.200 -0.025 0.000 0.835 279 S CB 2.237 65.428 63.200 -0.016 0.000 1.122 279 S HN -0.049 nan 8.310 nan 0.000 0.462 280 V N 1.560 121.448 119.914 -0.042 0.000 2.638 280 V HA 0.730 4.850 4.120 0.000 0.000 0.306 280 V C -0.507 175.563 176.094 -0.040 0.000 1.052 280 V CA -0.507 61.762 62.300 -0.052 0.000 0.885 280 V CB 2.006 33.773 31.823 -0.093 0.000 0.999 280 V HN 1.002 nan 8.190 nan 0.000 0.424 281 S N 2.788 118.478 115.700 -0.017 0.000 2.482 281 S HA 0.584 5.054 4.470 0.000 0.000 0.303 281 S C -0.395 174.229 174.600 0.040 0.000 1.091 281 S CA -0.569 57.635 58.200 0.007 0.000 1.057 281 S CB 1.939 65.150 63.200 0.018 0.000 1.031 281 S HN 0.454 nan 8.310 nan 0.000 0.485 282 V N 4.989 124.940 119.914 0.062 0.000 2.389 282 V HA 0.138 4.259 4.120 0.000 0.000 0.264 282 V C 0.849 177.033 176.094 0.150 0.000 1.049 282 V CA -0.176 62.224 62.300 0.167 0.000 0.932 282 V CB 0.300 32.231 31.823 0.180 0.000 1.011 282 V HN 0.834 nan 8.190 nan 0.000 0.475 283 I N 2.806 123.474 120.570 0.163 0.000 2.333 283 I HA 0.094 4.264 4.170 0.000 0.000 0.246 283 I C 0.778 176.941 176.117 0.076 0.000 1.106 283 I CA 1.226 62.583 61.300 0.095 0.000 1.411 283 I CB -0.332 37.714 38.000 0.075 0.000 1.082 283 I HN 0.694 nan 8.210 nan 0.000 0.420 284 D N -0.944 119.507 120.400 0.085 0.000 2.738 284 D HA 0.155 4.795 4.640 0.000 0.000 0.218 284 D C 0.848 177.137 176.300 -0.018 0.000 1.345 284 D CA -0.259 53.755 54.000 0.024 0.000 0.943 284 D CB 1.131 41.916 40.800 -0.025 0.000 1.514 284 D HN 0.136 nan 8.370 nan 0.000 0.585 285 Q N 1.369 121.191 119.800 0.037 0.000 2.079 285 Q HA -0.122 4.219 4.340 0.000 0.000 0.200 285 Q C 0.977 176.897 176.000 -0.134 0.000 0.974 285 Q CA 1.552 57.377 55.803 0.037 0.000 0.840 285 Q CB -0.325 28.485 28.738 0.120 0.000 0.898 285 Q HN 0.401 nan 8.270 nan 0.000 0.430 286 T N 1.124 115.622 114.554 -0.094 0.000 2.746 286 T HA -0.069 4.282 4.350 0.000 0.000 0.267 286 T C 1.837 176.425 174.700 -0.186 0.000 1.039 286 T CA 1.505 63.539 62.100 -0.110 0.000 1.142 286 T CB -0.302 68.528 68.868 -0.063 0.000 0.866 286 T HN 0.530 nan 8.240 nan 0.000 0.444 287 A N 0.386 123.082 122.820 -0.208 0.000 2.218 287 A HA 0.294 4.614 4.320 0.000 0.000 0.209 287 A C 0.876 178.206 177.584 -0.422 0.000 1.168 287 A CA -0.008 51.888 52.037 -0.236 0.000 0.804 287 A CB -0.255 18.654 19.000 -0.152 0.000 0.834 287 A HN 0.487 nan 8.150 nan 0.000 0.482 288 R N -1.798 118.266 120.500 -0.728 0.000 3.209 288 R HA -0.178 4.162 4.340 0.000 0.000 0.252 288 R C -0.076 175.674 176.300 -0.916 0.000 0.958 288 R CA 0.577 55.688 56.100 -1.647 0.000 0.651 288 R CB -2.318 27.040 30.300 -1.569 0.000 1.142 288 R HN 0.726 nan 8.270 nan 0.000 0.441 289 A N 0.463 123.065 122.820 -0.363 0.000 2.318 289 A HA 0.873 5.193 4.320 0.000 0.000 0.324 289 A C -0.062 177.729 177.584 0.346 0.000 1.170 289 A CA 0.157 52.221 52.037 0.046 0.000 0.810 289 A CB 1.495 20.491 19.000 -0.006 0.000 1.198 289 A HN 0.497 nan 8.150 nan 0.000 0.484 290 A N 2.255 125.289 122.820 0.357 0.000 2.413 290 A HA 0.844 5.164 4.320 0.000 0.000 0.307 290 A C -0.254 177.399 177.584 0.114 0.000 1.087 290 A CA -0.729 51.462 52.037 0.257 0.000 0.750 290 A CB 1.230 20.348 19.000 0.198 0.000 1.296 290 A HN 0.927 nan 8.150 nan 0.000 0.423 291 R N 1.330 121.869 120.500 0.065 0.000 2.494 291 R HA 0.663 5.003 4.340 0.000 0.000 0.305 291 R C -1.902 174.402 176.300 0.006 0.000 0.959 291 R CA -0.302 55.817 56.100 0.032 0.000 0.864 291 R CB 1.568 31.885 30.300 0.028 0.000 1.159 291 R HN 0.499 nan 8.270 nan 0.000 0.446 292 V N 4.904 124.815 119.914 -0.005 0.000 2.540 292 V HA 0.398 4.519 4.120 0.000 0.000 0.302 292 V C -0.458 175.625 176.094 -0.018 0.000 1.035 292 V CA -0.820 61.467 62.300 -0.022 0.000 0.873 292 V CB 1.951 33.752 31.823 -0.035 0.000 0.992 292 V HN 0.511 nan 8.190 nan 0.000 0.428 293 V N 5.605 125.508 119.914 -0.019 0.000 2.435 293 V HA 0.694 4.814 4.120 0.000 0.000 0.290 293 V C -0.110 175.973 176.094 -0.019 0.000 1.030 293 V CA -0.384 61.908 62.300 -0.013 0.000 0.881 293 V CB 1.864 33.683 31.823 -0.006 0.000 0.983 293 V HN 0.784 nan 8.190 nan 0.000 0.445 294 V N 3.144 123.045 119.914 -0.021 0.000 3.102 294 V HA 0.752 4.872 4.120 0.000 0.000 0.312 294 V C -2.928 173.153 176.094 -0.021 0.000 1.135 294 V CA -3.164 59.116 62.300 -0.034 0.000 1.022 294 V CB 2.081 33.868 31.823 -0.059 0.000 1.056 294 V HN 0.633 nan 8.190 nan 0.000 0.436 295 P HA 0.136 nan 4.420 nan 0.000 0.263 295 P C 0.161 177.472 177.300 0.018 0.000 1.195 295 P CA 0.507 63.633 63.100 0.042 0.000 0.762 295 P CB 0.463 32.197 31.700 0.056 0.000 0.799 296 D N 3.347 123.813 120.400 0.110 0.000 2.133 296 D HA -0.233 4.407 4.640 0.000 0.000 0.192 296 D C 1.282 177.648 176.300 0.111 0.000 1.001 296 D CA 1.510 55.566 54.000 0.094 0.000 0.844 296 D CB -0.387 40.478 40.800 0.107 0.000 0.944 296 D HN 0.478 nan 8.370 nan 0.000 0.447 297 F N -0.193 119.755 119.950 -0.004 0.000 2.641 297 F HA 0.153 4.680 4.527 0.000 0.000 0.298 297 F C 1.346 177.143 175.800 -0.004 0.000 1.146 297 F CA 0.448 58.445 58.000 -0.004 0.000 1.464 297 F CB -0.614 38.384 39.000 -0.003 0.000 1.101 297 F HN -0.005 nan 8.300 nan 0.000 0.585 298 Q N 0.134 119.569 119.800 -0.608 0.000 2.155 298 Q HA 0.186 4.527 4.340 0.000 0.000 0.220 298 Q C 1.575 177.425 176.000 -0.250 0.000 0.819 298 Q CA -0.274 55.205 55.803 -0.541 0.000 1.032 298 Q CB 0.341 28.634 28.738 -0.741 0.000 1.151 298 Q HN 0.412 nan 8.270 nan 0.000 0.487 299 L N 0.287 121.419 121.223 -0.151 0.000 2.043 299 L HA -0.192 4.149 4.340 0.000 0.000 0.212 299 L C 1.882 178.706 176.870 -0.076 0.000 1.075 299 L CA 1.997 56.785 54.840 -0.087 0.000 0.752 299 L CB -0.385 41.647 42.059 -0.044 0.000 0.891 299 L HN 0.070 nan 8.230 nan 0.000 0.432 300 S N -0.845 114.812 115.700 -0.072 0.000 2.423 300 S HA -0.058 4.412 4.470 0.000 0.000 0.231 300 S C 1.871 176.432 174.600 -0.064 0.000 1.014 300 S CA 1.189 59.356 58.200 -0.055 0.000 0.965 300 S CB -0.283 62.893 63.200 -0.040 0.000 0.785 300 S HN 0.454 nan 8.310 nan 0.000 0.495 301 L N 0.711 121.879 121.223 -0.091 0.000 2.179 301 L HA 0.007 4.348 4.340 0.000 0.000 0.208 301 L C 2.711 179.535 176.870 -0.077 0.000 1.096 301 L CA 0.962 55.750 54.840 -0.086 0.000 0.779 301 L CB -0.611 41.377 42.059 -0.118 0.000 0.922 301 L HN 0.305 nan 8.230 nan 0.000 0.443 302 A N 0.411 123.179 122.820 -0.086 0.000 1.897 302 A HA -0.110 4.210 4.320 0.000 0.000 0.215 302 A C 2.190 179.741 177.584 -0.055 0.000 1.181 302 A CA 1.231 53.226 52.037 -0.071 0.000 0.620 302 A CB -0.469 18.487 19.000 -0.074 0.000 0.821 302 A HN 0.316 nan 8.150 nan 0.000 0.443 303 I N -1.012 119.528 120.570 -0.051 0.000 2.353 303 I HA 0.103 4.273 4.170 0.000 0.000 0.248 303 I C 1.444 177.537 176.117 -0.039 0.000 1.119 303 I CA 0.874 62.150 61.300 -0.041 0.000 1.417 303 I CB -0.681 37.298 38.000 -0.036 0.000 1.078 303 I HN 0.538 nan 8.210 nan 0.000 0.421 304 G N 1.459 110.234 108.800 -0.041 0.000 2.781 304 G HA2 -0.266 3.694 3.960 0.000 0.000 0.683 304 G HA3 -0.266 3.694 3.960 0.000 0.000 0.683 304 G C -0.235 174.645 174.900 -0.033 0.000 1.390 304 G CA -0.609 44.469 45.100 -0.036 0.000 0.850 304 G HN 0.279 nan 8.290 nan 0.000 0.557 305 K N 1.010 121.392 120.400 -0.029 0.000 2.436 305 K HA 0.279 4.599 4.320 0.000 0.000 0.282 305 K C 1.012 177.588 176.600 -0.040 0.000 1.044 305 K CA 1.064 57.333 56.287 -0.030 0.000 1.028 305 K CB -0.241 32.245 32.500 -0.024 0.000 0.919 305 K HN 0.679 nan 8.250 nan 0.000 0.474 306 E N 2.466 122.643 120.200 -0.038 0.000 2.722 306 E HA -0.269 4.081 4.350 0.000 0.000 0.265 306 E C 0.527 177.102 176.600 -0.042 0.000 1.081 306 E CA 0.391 56.765 56.400 -0.043 0.000 0.781 306 E CB -1.679 27.985 29.700 -0.060 0.000 1.372 306 E HN 1.153 nan 8.360 nan 0.000 0.423 307 G N 0.282 109.060 108.800 -0.037 0.000 2.155 307 G HA2 -0.455 3.506 3.960 0.000 0.000 0.257 307 G HA3 -0.455 3.506 3.960 0.000 0.000 0.257 307 G C 0.588 175.466 174.900 -0.037 0.000 0.983 307 G CA 0.938 46.018 45.100 -0.034 0.000 0.676 307 G HN 0.466 nan 8.290 nan 0.000 0.528 308 Q N -0.236 119.539 119.800 -0.042 0.000 2.096 308 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 308 Q C 2.333 178.315 176.000 -0.030 0.000 0.982 308 Q CA 2.068 57.847 55.803 -0.040 0.000 0.850 308 Q CB -0.216 28.496 28.738 -0.044 0.000 0.901 308 Q HN 0.610 nan 8.270 nan 0.000 0.422 309 N N -0.237 118.444 118.700 -0.030 0.000 2.142 309 N HA -0.127 4.613 4.740 0.000 0.000 0.186 309 N C 1.514 177.002 175.510 -0.036 0.000 1.023 309 N CA 1.689 54.720 53.050 -0.031 0.000 0.852 309 N CB -0.255 38.211 38.487 -0.035 0.000 0.998 309 N HN 0.340 nan 8.380 nan 0.000 0.424 310 A N 0.550 123.349 122.820 -0.036 0.000 1.898 310 A HA -0.071 4.249 4.320 0.000 0.000 0.216 310 A C 2.239 179.805 177.584 -0.031 0.000 1.181 310 A CA 1.032 53.048 52.037 -0.035 0.000 0.620 310 A CB -0.457 18.525 19.000 -0.030 0.000 0.819 310 A HN 0.274 nan 8.150 nan 0.000 0.442 311 R N -0.667 119.817 120.500 -0.028 0.000 2.073 311 R HA -0.061 4.279 4.340 0.000 0.000 0.234 311 R C 2.101 178.386 176.300 -0.023 0.000 1.134 311 R CA 1.542 57.628 56.100 -0.024 0.000 0.952 311 R CB -0.541 29.744 30.300 -0.025 0.000 0.850 311 R HN 0.522 nan 8.270 nan 0.000 0.433 312 L N -0.056 121.152 121.223 -0.025 0.000 2.083 312 L HA -0.154 4.186 4.340 0.000 0.000 0.209 312 L C 2.658 179.505 176.870 -0.038 0.000 1.083 312 L CA 1.174 56.001 54.840 -0.022 0.000 0.752 312 L CB -0.527 41.523 42.059 -0.014 0.000 0.899 312 L HN 0.257 nan 8.230 nan 0.000 0.433 313 A N -0.042 122.745 122.820 -0.054 0.000 1.902 313 A HA -0.151 4.169 4.320 0.000 0.000 0.217 313 A C 2.516 180.043 177.584 -0.095 0.000 1.181 313 A CA 1.673 53.652 52.037 -0.096 0.000 0.623 313 A CB -0.626 18.314 19.000 -0.100 0.000 0.818 313 A HN 0.401 nan 8.150 nan 0.000 0.443 314 A N -0.284 122.509 122.820 -0.044 0.000 1.898 314 A HA -0.119 4.201 4.320 0.000 0.000 0.216 314 A C 2.196 179.782 177.584 0.003 0.000 1.181 314 A CA 1.904 53.938 52.037 -0.005 0.000 0.620 314 A CB -0.421 18.582 19.000 0.006 0.000 0.819 314 A HN 0.503 nan 8.150 nan 0.000 0.442 315 R N -0.728 119.767 120.500 -0.009 0.000 2.075 315 R HA -0.070 4.270 4.340 0.000 0.000 0.232 315 R C 1.938 178.244 176.300 0.010 0.000 1.126 315 R CA 1.536 57.636 56.100 0.000 0.000 0.963 315 R CB -0.570 29.726 30.300 -0.007 0.000 0.858 315 R HN 0.420 nan 8.270 nan 0.000 0.435 316 L N 0.172 121.387 121.223 -0.014 0.000 2.017 316 L HA -0.122 4.218 4.340 0.000 0.000 0.208 316 L C 2.137 179.020 176.870 0.021 0.000 1.073 316 L CA 2.512 57.353 54.840 0.003 0.000 0.745 316 L CB -0.640 41.395 42.059 -0.040 0.000 0.894 316 L HN 0.513 nan 8.230 nan 0.000 0.432 317 T N -4.560 109.930 114.554 -0.106 0.000 3.035 317 T HA 0.264 4.614 4.350 0.000 0.000 0.259 317 T C 1.550 176.416 174.700 0.278 0.000 1.078 317 T CA 0.489 62.547 62.100 -0.071 0.000 1.132 317 T CB -0.063 68.560 68.868 -0.409 0.000 0.900 317 T HN 0.601 nan 8.240 nan 0.000 0.480 318 G N 0.227 109.137 108.800 0.183 0.000 2.176 318 G HA2 -0.190 3.771 3.960 0.000 0.000 0.253 318 G HA3 -0.190 3.771 3.960 0.000 0.000 0.253 318 G C -0.280 174.678 174.900 0.097 0.000 0.979 318 G CA -0.177 45.008 45.100 0.141 0.000 0.641 318 G HN 0.528 nan 8.290 nan 0.000 0.530 319 W N 0.929 122.201 121.300 -0.046 0.000 2.496 319 W HA 0.758 5.418 4.660 0.000 0.000 0.327 319 W C 0.846 177.336 176.519 -0.048 0.000 1.086 319 W CA -1.055 56.264 57.345 -0.042 0.000 1.222 319 W CB 0.755 30.181 29.460 -0.056 0.000 1.304 319 W HN -0.005 nan 8.180 nan 0.000 0.547 320 R N 3.117 123.681 120.500 0.106 0.000 2.340 320 R HA 0.468 4.809 4.340 0.000 0.000 0.300 320 R C -0.608 175.759 176.300 0.112 0.000 1.069 320 R CA -0.452 55.686 56.100 0.063 0.000 0.984 320 R CB 0.563 30.866 30.300 0.006 0.000 1.003 320 R HN 0.395 nan 8.270 nan 0.000 0.459 321 I N 2.004 122.617 120.570 0.070 0.000 2.406 321 I HA 0.135 4.306 4.170 0.000 0.000 0.290 321 I C -0.517 175.616 176.117 0.026 0.000 0.999 321 I CA -0.740 60.592 61.300 0.055 0.000 1.124 321 I CB 1.899 39.913 38.000 0.022 0.000 1.289 321 I HN 0.450 nan 8.210 nan 0.000 0.441 322 D N 7.921 128.338 120.400 0.027 0.000 2.427 322 D HA 0.433 5.073 4.640 0.000 0.000 0.226 322 D C -0.642 175.660 176.300 0.004 0.000 1.076 322 D CA -0.205 53.803 54.000 0.014 0.000 0.849 322 D CB 0.827 41.638 40.800 0.019 0.000 1.052 322 D HN 0.304 nan 8.370 nan 0.000 0.515 323 I N 4.220 124.787 120.570 -0.005 0.000 2.331 323 I HA 0.419 4.589 4.170 0.000 0.000 0.292 323 I C 0.663 176.774 176.117 -0.012 0.000 0.998 323 I CA -0.626 60.665 61.300 -0.014 0.000 1.267 323 I CB 1.006 38.992 38.000 -0.023 0.000 1.386 323 I HN 0.178 nan 8.210 nan 0.000 0.476 324 R N 3.479 123.973 120.500 -0.011 0.000 2.837 324 R HA 0.616 4.956 4.340 0.000 0.000 0.271 324 R C -0.141 176.155 176.300 -0.007 0.000 0.993 324 R CA -0.912 55.184 56.100 -0.006 0.000 0.931 324 R CB 1.953 32.252 30.300 -0.001 0.000 1.206 324 R HN 0.731 nan 8.270 nan 0.000 0.474 325 G N -0.116 108.684 108.800 -0.001 0.000 2.537 325 G HA2 0.087 4.047 3.960 0.000 0.000 0.273 325 G HA3 0.087 4.047 3.960 0.000 0.000 0.273 325 G C 0.052 174.960 174.900 0.014 0.000 1.189 325 G CA -0.438 44.666 45.100 0.006 0.000 0.881 325 G HN 0.777 nan 8.290 nan 0.000 0.535 326 D N -1.327 119.088 120.400 0.025 0.000 2.370 326 D HA 0.302 4.942 4.640 0.000 0.000 0.230 326 D C 0.685 177.003 176.300 0.029 0.000 1.143 326 D CA 0.141 54.157 54.000 0.026 0.000 0.834 326 D CB 0.358 41.177 40.800 0.032 0.000 0.944 326 D HN 0.419 nan 8.370 nan 0.000 0.504 327 A N 0.956 123.794 122.820 0.030 0.000 3.409 327 A HA 0.470 4.790 4.320 0.000 0.000 0.282 327 A C -2.573 175.023 177.584 0.021 0.000 1.064 327 A CA -1.024 51.029 52.037 0.027 0.000 0.889 327 A CB 0.100 19.122 19.000 0.036 0.000 1.251 327 A HN -0.010 nan 8.150 nan 0.000 0.538 328 P HA 0.278 nan 4.420 nan 0.000 0.267 328 P C -1.834 175.473 177.300 0.011 0.000 1.195 328 P CA -0.168 62.939 63.100 0.012 0.000 0.773 328 P CB -0.100 31.605 31.700 0.009 0.000 0.837 329 P HA 0.000 nan 4.420 nan 0.000 0.216 329 P CA 0.000 63.105 63.100 0.009 0.000 0.800 329 P CB 0.000 31.704 31.700 0.007 0.000 0.726