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 2gsz_1_F DATA FIRST_RESID 12 DATA SEQUENCE ELKILEIIKE AIELGASDIH LTAGAPPAVR IDGYIKFLKD FPRLTPEDTQ DATA SEQUENCE KLAYSVXSEK HRQKLEENGQ VDFSFGVRGV GRFRANVFYQ RGSVAAALRS DATA SEQUENCE LPAEIPEFKK LGLPDKVLEL CHRKXGLILV TGPTGSGKST TIASXIDYIN DATA SEQUENCE QTKSYHIITI EDPIEYVFKH KKSIVNQREV GEDTKSFADA LRAALREDPD DATA SEQUENCE VIFVGEXRDL ETVETALRAA ETGHLVFGTL HTNTAIDTIH RIVDIFPLNQ DATA SEQUENCE QEQVRIVLSF ILQGIISQRL LPKIGGGRVL AYELLIPNTA IRNLIRENKL DATA SEQUENCE QQVYSLXQXX XXXXXXQTXN QTLYKLYKQG LITLEDAXEA SPDPKELER 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.312 176.600 -0.480 0.000 1.382 12 E CA 0.000 55.993 56.400 -0.678 0.000 0.976 12 E CB 0.000 29.277 29.700 -0.705 0.000 0.812 13 L N 1.935 122.986 121.223 -0.286 0.000 2.512 13 L HA 0.461 4.790 4.340 -0.019 0.000 0.247 13 L C -0.891 175.923 176.870 -0.093 0.000 1.204 13 L CA 0.015 54.745 54.840 -0.184 0.000 1.153 13 L CB -0.058 41.907 42.059 -0.156 0.000 1.415 13 L HN 0.210 nan 8.230 nan 0.000 0.406 14 K N 1.660 122.022 120.400 -0.063 0.000 2.358 14 K HA 0.242 4.550 4.320 -0.019 0.000 0.260 14 K C 0.998 177.595 176.600 -0.005 0.000 0.956 14 K CA -0.437 55.839 56.287 -0.018 0.000 0.834 14 K CB 2.651 35.155 32.500 0.007 0.000 1.102 14 K HN 0.232 nan 8.250 nan 0.000 0.431 15 I N 3.104 123.677 120.570 0.004 0.000 2.113 15 I HA -0.334 3.824 4.170 -0.019 0.000 0.242 15 I C 1.678 177.814 176.117 0.032 0.000 1.064 15 I CA 1.564 62.871 61.300 0.011 0.000 1.320 15 I CB -0.009 38.006 38.000 0.025 0.000 1.028 15 I HN 0.592 nan 8.210 nan 0.000 0.406 16 L N 0.713 121.971 121.223 0.058 0.000 2.211 16 L HA -0.289 4.039 4.340 -0.019 0.000 0.216 16 L C 2.234 179.135 176.870 0.052 0.000 1.092 16 L CA 2.171 57.053 54.840 0.071 0.000 0.767 16 L CB -0.686 41.416 42.059 0.072 0.000 0.894 16 L HN 0.447 nan 8.230 nan 0.000 0.437 17 E N -1.667 118.556 120.200 0.039 0.000 2.460 17 E HA 0.065 4.404 4.350 -0.019 0.000 0.200 17 E C 2.046 178.666 176.600 0.033 0.000 1.011 17 E CA 0.037 56.464 56.400 0.045 0.000 0.912 17 E CB 0.199 29.933 29.700 0.057 0.000 0.953 17 E HN 0.577 nan 8.360 nan 0.000 0.494 18 I N 0.264 120.840 120.570 0.009 0.000 2.703 18 I HA -0.095 4.064 4.170 -0.019 0.000 0.259 18 I C 2.018 178.119 176.117 -0.028 0.000 1.151 18 I CA 0.472 61.767 61.300 -0.008 0.000 1.470 18 I CB 0.102 38.086 38.000 -0.027 0.000 1.112 18 I HN 0.093 nan 8.210 nan 0.000 0.437 19 I N 0.966 121.514 120.570 -0.038 0.000 2.394 19 I HA -0.250 3.909 4.170 -0.019 0.000 0.251 19 I C 2.581 178.701 176.117 0.006 0.000 1.136 19 I CA 1.249 62.509 61.300 -0.067 0.000 1.425 19 I CB -0.172 37.785 38.000 -0.072 0.000 1.079 19 I HN 0.155 nan 8.210 nan 0.000 0.425 20 K N 0.865 121.282 120.400 0.030 0.000 2.009 20 K HA -0.221 4.088 4.320 -0.019 0.000 0.210 20 K C 1.852 178.476 176.600 0.039 0.000 1.049 20 K CA 1.624 57.937 56.287 0.044 0.000 0.929 20 K CB -0.038 32.491 32.500 0.049 0.000 0.714 20 K HN 0.279 nan 8.250 nan 0.000 0.440 21 E N -0.666 119.555 120.200 0.036 0.000 2.478 21 E HA -0.086 4.252 4.350 -0.019 0.000 0.198 21 E C 1.468 178.083 176.600 0.025 0.000 1.046 21 E CA 0.331 56.753 56.400 0.037 0.000 0.870 21 E CB 0.224 29.953 29.700 0.048 0.000 0.818 21 E HN 0.358 nan 8.360 nan 0.000 0.527 22 A N 0.844 123.670 122.820 0.011 0.000 1.874 22 A HA -0.104 4.204 4.320 -0.019 0.000 0.214 22 A C 2.023 179.621 177.584 0.022 0.000 1.189 22 A CA 0.824 52.861 52.037 -0.002 0.000 0.615 22 A CB -0.239 18.730 19.000 -0.052 0.000 0.830 22 A HN 0.205 nan 8.150 nan 0.000 0.443 23 I N -0.613 119.983 120.570 0.044 0.000 3.030 23 I HA 0.032 4.191 4.170 -0.019 0.000 0.270 23 I C 2.000 178.142 176.117 0.042 0.000 1.211 23 I CA 1.259 62.594 61.300 0.058 0.000 1.479 23 I CB -0.498 37.557 38.000 0.091 0.000 1.105 23 I HN 0.494 nan 8.210 nan 0.000 0.447 24 E N 2.380 122.603 120.200 0.038 0.000 2.038 24 E HA -0.210 4.128 4.350 -0.019 0.000 0.195 24 E C 2.035 178.653 176.600 0.029 0.000 1.000 24 E CA 1.575 57.994 56.400 0.032 0.000 0.803 24 E CB -0.266 29.454 29.700 0.032 0.000 0.750 24 E HN 0.570 nan 8.360 nan 0.000 0.448 25 L N 0.438 121.678 121.223 0.030 0.000 2.633 25 L HA 0.046 4.375 4.340 -0.019 0.000 0.235 25 L C 1.019 177.906 176.870 0.029 0.000 1.163 25 L CA 0.506 55.363 54.840 0.029 0.000 0.859 25 L CB -0.388 41.688 42.059 0.029 0.000 0.973 25 L HN 0.472 nan 8.230 nan 0.000 0.451 26 G N 0.661 109.479 108.800 0.029 0.000 2.422 26 G HA2 -0.115 3.833 3.960 -0.019 0.000 0.290 26 G HA3 -0.115 3.833 3.960 -0.019 0.000 0.290 26 G C 0.036 174.954 174.900 0.030 0.000 1.059 26 G CA 0.015 45.132 45.100 0.030 0.000 1.242 26 G HN 0.495 nan 8.290 nan 0.000 0.520 27 A N 0.389 123.228 122.820 0.033 0.000 2.303 27 A HA 0.902 5.210 4.320 -0.019 0.000 0.317 27 A C 1.401 179.006 177.584 0.035 0.000 1.149 27 A CA 0.694 52.747 52.037 0.028 0.000 0.822 27 A CB 1.073 20.082 19.000 0.015 0.000 1.131 27 A HN 1.777 nan 8.150 nan 0.000 0.493 28 S N 0.687 116.403 115.700 0.027 0.000 2.421 28 S HA 0.155 4.614 4.470 -0.019 0.000 0.224 28 S C 0.081 174.698 174.600 0.029 0.000 1.035 28 S CA 0.956 59.174 58.200 0.029 0.000 0.953 28 S CB -0.187 63.023 63.200 0.016 0.000 0.810 28 S HN 0.691 nan 8.310 nan 0.000 0.497 29 D N 0.128 120.541 120.400 0.021 0.000 2.756 29 D HA 0.621 5.249 4.640 -0.019 0.000 0.226 29 D C -1.232 175.061 176.300 -0.012 0.000 1.186 29 D CA -0.596 53.407 54.000 0.005 0.000 0.845 29 D CB 2.234 43.087 40.800 0.089 0.000 1.610 29 D HN 0.411 nan 8.370 nan 0.000 0.465 30 I N -1.534 118.972 120.570 -0.106 0.000 2.603 30 I HA 0.613 4.772 4.170 -0.019 0.000 0.300 30 I C -1.159 174.861 176.117 -0.161 0.000 1.017 30 I CA -0.113 61.133 61.300 -0.090 0.000 1.098 30 I CB 1.788 39.700 38.000 -0.146 0.000 1.279 30 I HN 0.272 nan 8.210 nan 0.000 0.437 31 H N 6.056 125.079 119.070 -0.077 0.000 2.759 31 H HA 0.593 5.137 4.556 -0.019 0.000 0.354 31 H C -1.308 173.984 175.328 -0.060 0.000 1.074 31 H CA -0.552 55.460 56.048 -0.059 0.000 1.226 31 H CB 2.164 31.894 29.762 -0.053 0.000 1.648 31 H HN 0.526 nan 8.280 nan 0.000 0.529 32 L N 1.537 122.771 121.223 0.019 0.000 2.330 32 L HA 0.637 4.966 4.340 -0.019 0.000 0.271 32 L C 0.433 177.290 176.870 -0.021 0.000 1.013 32 L CA -0.619 54.214 54.840 -0.012 0.000 0.816 32 L CB 2.312 44.330 42.059 -0.069 0.000 1.287 32 L HN 0.491 nan 8.230 nan 0.000 0.435 33 T N -0.931 113.617 114.554 -0.011 0.000 2.769 33 T HA 0.525 4.863 4.350 -0.019 0.000 0.306 33 T C 0.361 175.051 174.700 -0.017 0.000 1.400 33 T CA 0.410 62.494 62.100 -0.027 0.000 1.007 33 T CB 1.763 70.647 68.868 0.026 0.000 1.392 33 T HN 0.661 nan 8.240 nan 0.000 0.500 34 A N 0.866 123.671 122.820 -0.024 0.000 1.840 34 A HA 0.278 4.586 4.320 -0.019 0.000 0.214 34 A C 2.188 179.770 177.584 -0.003 0.000 1.198 34 A CA 1.992 54.017 52.037 -0.020 0.000 0.608 34 A CB -1.350 17.638 19.000 -0.020 0.000 0.839 34 A HN 1.055 nan 8.150 nan 0.000 0.443 35 G N -1.224 107.582 108.800 0.010 0.000 2.679 35 G HA2 0.372 4.321 3.960 -0.019 0.000 0.212 35 G HA3 0.372 4.321 3.960 -0.019 0.000 0.212 35 G C 0.507 175.409 174.900 0.003 0.000 1.137 35 G CA 1.124 46.228 45.100 0.007 0.000 0.787 35 G HN 0.913 nan 8.290 nan 0.000 0.534 36 A N -0.405 122.433 122.820 0.029 0.000 2.443 36 A HA 0.914 5.223 4.320 -0.019 0.000 0.278 36 A C -2.854 174.765 177.584 0.059 0.000 1.252 36 A CA -1.505 50.552 52.037 0.034 0.000 0.816 36 A CB 1.382 20.471 19.000 0.148 0.000 1.369 36 A HN 0.020 nan 8.150 nan 0.000 0.446 37 P HA 0.475 nan 4.420 nan 0.000 0.282 37 P C -2.795 174.625 177.300 0.200 0.000 1.259 37 P CA -1.905 61.263 63.100 0.114 0.000 0.826 37 P CB -0.367 31.391 31.700 0.096 0.000 1.064 38 P HA 0.040 nan 4.420 nan 0.000 0.261 38 P C -0.583 176.771 177.300 0.090 0.000 1.165 38 P CA 1.163 64.309 63.100 0.077 0.000 0.759 38 P CB -0.104 31.615 31.700 0.031 0.000 0.772 39 A N 3.089 125.924 122.820 0.025 0.000 2.356 39 A HA 0.729 5.037 4.320 -0.019 0.000 0.323 39 A C -0.976 176.580 177.584 -0.047 0.000 1.119 39 A CA -0.571 51.405 52.037 -0.101 0.000 0.790 39 A CB 1.427 20.273 19.000 -0.256 0.000 1.273 39 A HN 0.351 nan 8.150 nan 0.000 0.452 40 V N 1.417 121.282 119.914 -0.082 0.000 2.841 40 V HA 0.482 4.590 4.120 -0.019 0.000 0.310 40 V C -0.082 175.990 176.094 -0.036 0.000 1.090 40 V CA -0.700 61.586 62.300 -0.023 0.000 0.930 40 V CB 2.001 33.816 31.823 -0.014 0.000 1.014 40 V HN 0.965 nan 8.190 nan 0.000 0.425 41 R N 3.755 124.261 120.500 0.012 0.000 2.221 41 R HA 0.664 4.992 4.340 -0.019 0.000 0.327 41 R C -1.394 174.911 176.300 0.008 0.000 1.033 41 R CA -0.328 55.770 56.100 -0.004 0.000 0.887 41 R CB 0.603 30.909 30.300 0.011 0.000 1.057 41 R HN 0.642 nan 8.270 nan 0.000 0.455 42 I N 4.868 125.449 120.570 0.020 0.000 2.439 42 I HA 0.227 4.385 4.170 -0.019 0.000 0.283 42 I C -0.106 176.042 176.117 0.053 0.000 1.023 42 I CA -0.313 61.010 61.300 0.037 0.000 1.100 42 I CB 1.939 39.969 38.000 0.051 0.000 1.238 42 I HN 0.725 nan 8.210 nan 0.000 0.445 43 D N 4.375 124.783 120.400 0.013 0.000 2.384 43 D HA -0.168 4.460 4.640 -0.019 0.000 0.170 43 D C 1.158 177.366 176.300 -0.153 0.000 1.010 43 D CA 2.062 56.053 54.000 -0.015 0.000 1.035 43 D CB -0.916 39.941 40.800 0.095 0.000 1.093 43 D HN 1.103 nan 8.370 nan 0.000 0.476 44 G N -1.054 107.635 108.800 -0.184 0.000 2.175 44 G HA2 -0.191 3.757 3.960 -0.019 0.000 0.182 44 G HA3 -0.191 3.757 3.960 -0.019 0.000 0.182 44 G C -0.220 174.395 174.900 -0.474 0.000 1.003 44 G CA 0.063 44.969 45.100 -0.324 0.000 0.666 44 G HN 0.337 nan 8.290 nan 0.000 0.506 45 Y N -0.310 119.969 120.300 -0.035 0.000 2.468 45 Y HA 0.774 5.312 4.550 -0.019 0.000 0.342 45 Y C 0.531 176.382 175.900 -0.082 0.000 1.021 45 Y CA -1.381 56.690 58.100 -0.050 0.000 1.079 45 Y CB 1.427 39.868 38.460 -0.030 0.000 1.226 45 Y HN 0.055 nan 8.280 nan 0.000 0.460 46 I N 3.039 123.628 120.570 0.032 0.000 2.339 46 I HA 0.387 4.546 4.170 -0.019 0.000 0.290 46 I C -0.753 175.238 176.117 -0.211 0.000 0.994 46 I CA -0.575 60.641 61.300 -0.139 0.000 1.191 46 I CB 1.199 39.044 38.000 -0.257 0.000 1.343 46 I HN 0.421 nan 8.210 nan 0.000 0.458 47 K N 5.699 125.972 120.400 -0.212 0.000 2.397 47 K HA 0.557 4.865 4.320 -0.019 0.000 0.253 47 K C -1.267 175.218 176.600 -0.192 0.000 0.932 47 K CA -0.379 55.821 56.287 -0.145 0.000 0.795 47 K CB 1.332 33.837 32.500 0.009 0.000 1.159 47 K HN 0.183 nan 8.250 nan 0.000 0.424 48 F N 3.969 123.932 119.950 0.022 0.000 2.444 48 F HA 0.205 4.720 4.527 -0.019 0.000 0.360 48 F C 0.704 176.518 175.800 0.023 0.000 1.106 48 F CA -1.093 56.919 58.000 0.020 0.000 1.170 48 F CB 0.041 39.050 39.000 0.014 0.000 1.113 48 F HN 0.302 nan 8.300 nan 0.000 0.521 49 L N 2.534 123.859 121.223 0.169 0.000 2.533 49 L HA 0.283 4.611 4.340 -0.019 0.000 0.239 49 L C 1.424 178.373 176.870 0.132 0.000 1.376 49 L CA -0.399 54.517 54.840 0.126 0.000 1.240 49 L CB -0.579 41.531 42.059 0.085 0.000 1.487 49 L HN 0.625 nan 8.230 nan 0.000 0.419 50 K N -1.284 119.203 120.400 0.145 0.000 2.520 50 K HA -0.254 4.055 4.320 -0.019 0.000 0.198 50 K C 0.494 177.162 176.600 0.114 0.000 1.045 50 K CA 1.593 57.943 56.287 0.105 0.000 0.934 50 K CB -0.487 32.052 32.500 0.066 0.000 0.766 50 K HN 0.525 nan 8.250 nan 0.000 0.483 51 D N 0.347 120.819 120.400 0.121 0.000 2.268 51 D HA -0.220 4.408 4.640 -0.019 0.000 0.189 51 D C 1.339 177.767 176.300 0.214 0.000 1.010 51 D CA 2.295 56.373 54.000 0.130 0.000 0.862 51 D CB -0.100 40.768 40.800 0.114 0.000 0.943 51 D HN 0.473 nan 8.370 nan 0.000 0.451 52 F N -1.241 118.723 119.950 0.022 0.000 2.347 52 F HA 0.227 4.742 4.527 -0.019 0.000 0.266 52 F C -1.871 173.939 175.800 0.017 0.000 0.884 52 F CA -1.060 56.950 58.000 0.017 0.000 1.123 52 F CB 0.225 39.233 39.000 0.015 0.000 1.098 52 F HN -0.242 nan 8.300 nan 0.000 0.803 53 P HA -0.050 nan 4.420 nan 0.000 0.260 53 P C -0.693 176.572 177.300 -0.058 0.000 1.172 53 P CA 0.612 63.624 63.100 -0.146 0.000 0.760 53 P CB 0.377 32.039 31.700 -0.065 0.000 0.773 54 R N 2.320 122.765 120.500 -0.093 0.000 2.546 54 R HA 0.269 4.597 4.340 -0.019 0.000 0.266 54 R C -0.004 176.281 176.300 -0.025 0.000 1.086 54 R CA -1.067 55.012 56.100 -0.036 0.000 1.160 54 R CB 0.225 30.502 30.300 -0.038 0.000 1.138 54 R HN 0.306 nan 8.270 nan 0.000 0.567 55 L N 2.439 123.650 121.223 -0.019 0.000 2.894 55 L HA -0.087 4.241 4.340 -0.019 0.000 0.286 55 L C 0.204 177.062 176.870 -0.022 0.000 1.077 55 L CA 1.115 55.943 54.840 -0.020 0.000 1.070 55 L CB -0.853 41.186 42.059 -0.033 0.000 1.470 55 L HN 0.558 nan 8.230 nan 0.000 0.452 56 T N 5.302 119.847 114.554 -0.015 0.000 2.934 56 T HA 0.130 4.469 4.350 -0.019 0.000 0.306 56 T C -1.691 172.991 174.700 -0.031 0.000 1.042 56 T CA -1.053 61.029 62.100 -0.030 0.000 1.145 56 T CB 0.213 69.064 68.868 -0.029 0.000 0.982 56 T HN 0.384 nan 8.240 nan 0.000 0.544 57 P HA 0.040 nan 4.420 nan 0.000 0.306 57 P C 0.962 178.241 177.300 -0.034 0.000 1.301 57 P CA -0.325 62.755 63.100 -0.034 0.000 0.744 57 P CB 0.529 32.206 31.700 -0.038 0.000 1.400 58 E N -0.282 119.899 120.200 -0.031 0.000 2.472 58 E HA -0.160 4.178 4.350 -0.019 0.000 0.200 58 E C -0.356 176.216 176.600 -0.047 0.000 1.046 58 E CA 0.806 57.187 56.400 -0.032 0.000 0.871 58 E CB -0.497 29.191 29.700 -0.021 0.000 0.806 58 E HN 0.260 nan 8.360 nan 0.000 0.533 59 D N 0.167 120.537 120.400 -0.050 0.000 3.072 59 D HA 0.001 4.629 4.640 -0.019 0.000 0.250 59 D C 0.951 177.217 176.300 -0.058 0.000 1.304 59 D CA 0.137 54.102 54.000 -0.059 0.000 0.861 59 D CB 0.718 41.483 40.800 -0.059 0.000 1.062 59 D HN 0.140 nan 8.370 nan 0.000 0.481 60 T N -3.000 111.517 114.554 -0.062 0.000 2.995 60 T HA -0.190 4.149 4.350 -0.019 0.000 0.269 60 T C 1.833 176.500 174.700 -0.054 0.000 1.091 60 T CA 0.454 62.514 62.100 -0.067 0.000 1.128 60 T CB 0.089 68.903 68.868 -0.091 0.000 0.891 60 T HN 0.062 nan 8.240 nan 0.000 0.492 61 Q N 1.737 121.505 119.800 -0.054 0.000 2.028 61 Q HA -0.242 4.087 4.340 -0.019 0.000 0.213 61 Q C 2.316 178.338 176.000 0.037 0.000 1.017 61 Q CA 2.139 57.933 55.803 -0.015 0.000 0.875 61 Q CB -0.287 28.396 28.738 -0.091 0.000 0.962 61 Q HN 0.606 nan 8.270 nan 0.000 0.413 62 K N 0.054 120.432 120.400 -0.037 0.000 2.103 62 K HA -0.144 4.164 4.320 -0.019 0.000 0.207 62 K C 2.353 178.973 176.600 0.033 0.000 1.048 62 K CA 1.091 57.367 56.287 -0.018 0.000 0.930 62 K CB -0.221 32.251 32.500 -0.048 0.000 0.716 62 K HN 0.205 nan 8.250 nan 0.000 0.444 63 L N 0.419 121.645 121.223 0.004 0.000 2.027 63 L HA -0.184 4.145 4.340 -0.019 0.000 0.206 63 L C 2.607 179.471 176.870 -0.009 0.000 1.074 63 L CA 1.384 56.218 54.840 -0.010 0.000 0.745 63 L CB -0.502 41.534 42.059 -0.038 0.000 0.898 63 L HN 0.172 nan 8.230 nan 0.000 0.433 64 A N -1.189 121.625 122.820 -0.009 0.000 1.872 64 A HA -0.218 4.091 4.320 -0.019 0.000 0.214 64 A C 2.116 179.687 177.584 -0.021 0.000 1.187 64 A CA 1.083 53.092 52.037 -0.046 0.000 0.614 64 A CB -1.031 17.924 19.000 -0.075 0.000 0.826 64 A HN 0.355 nan 8.150 nan 0.000 0.442 65 Y N 1.712 121.964 120.300 -0.080 0.000 2.271 65 Y HA -0.304 4.234 4.550 -0.019 0.000 0.284 65 Y C 2.984 178.858 175.900 -0.043 0.000 1.189 65 Y CA 1.947 60.011 58.100 -0.061 0.000 1.229 65 Y CB -0.110 38.319 38.460 -0.052 0.000 0.973 65 Y HN 0.511 nan 8.280 nan 0.000 0.537 66 S N -1.747 114.009 115.700 0.093 0.000 2.489 66 S HA 0.028 4.486 4.470 -0.019 0.000 0.228 66 S C 0.789 175.406 174.600 0.030 0.000 0.995 66 S CA 0.208 58.443 58.200 0.060 0.000 0.934 66 S CB -0.701 62.529 63.200 0.051 0.000 0.771 66 S HN 0.011 nan 8.310 nan 0.000 0.522 70 E N 1.475 121.603 120.200 -0.120 0.000 2.130 70 E HA -0.109 4.229 4.350 -0.019 0.000 0.196 70 E C 1.403 177.899 176.600 -0.173 0.000 0.998 70 E CA 1.249 57.580 56.400 -0.115 0.000 0.806 70 E CB -0.091 29.565 29.700 -0.073 0.000 0.738 70 E HN 0.470 nan 8.360 nan 0.000 0.459 71 K N -0.433 119.805 120.400 -0.270 0.000 2.280 71 K HA -0.129 4.180 4.320 -0.019 0.000 0.202 71 K C 1.810 178.167 176.600 -0.404 0.000 1.047 71 K CA 0.927 57.004 56.287 -0.351 0.000 0.942 71 K CB -0.153 32.072 32.500 -0.458 0.000 0.739 71 K HN 0.426 nan 8.250 nan 0.000 0.457 72 H N -0.579 118.337 119.070 -0.256 0.000 2.476 72 H HA 0.143 4.688 4.556 -0.019 0.000 0.292 72 H C 1.779 176.924 175.328 -0.304 0.000 1.019 72 H CA 0.273 56.111 56.048 -0.350 0.000 1.330 72 H CB 0.349 29.715 29.762 -0.661 0.000 1.451 72 H HN 0.021 nan 8.280 nan 0.000 0.535 73 R N 0.916 121.285 120.500 -0.219 0.000 2.280 73 R HA -0.064 4.264 4.340 -0.019 0.000 0.207 73 R C 1.935 178.169 176.300 -0.110 0.000 1.043 73 R CA 0.525 56.455 56.100 -0.284 0.000 1.006 73 R CB 0.122 30.151 30.300 -0.452 0.000 0.885 73 R HN 0.416 nan 8.270 nan 0.000 0.467 74 Q N 1.496 121.245 119.800 -0.084 0.000 2.033 74 Q HA -0.074 4.254 4.340 -0.019 0.000 0.196 74 Q C 1.686 177.673 176.000 -0.023 0.000 0.970 74 Q CA 1.136 56.916 55.803 -0.037 0.000 0.828 74 Q CB 0.203 28.911 28.738 -0.050 0.000 0.895 74 Q HN 0.082 nan 8.270 nan 0.000 0.440 75 K N 0.773 121.150 120.400 -0.038 0.000 2.362 75 K HA -0.102 4.207 4.320 -0.019 0.000 0.200 75 K C 1.978 178.590 176.600 0.020 0.000 1.046 75 K CA 0.300 56.583 56.287 -0.007 0.000 0.952 75 K CB -0.060 32.440 32.500 0.001 0.000 0.753 75 K HN 0.179 nan 8.250 nan 0.000 0.466 76 L N 1.169 122.401 121.223 0.016 0.000 2.552 76 L HA -0.066 4.263 4.340 -0.019 0.000 0.227 76 L C 1.638 178.607 176.870 0.164 0.000 1.146 76 L CA 1.257 56.149 54.840 0.086 0.000 0.858 76 L CB 0.091 42.172 42.059 0.036 0.000 0.969 76 L HN 0.011 nan 8.230 nan 0.000 0.451 77 E N -0.689 119.567 120.200 0.093 0.000 2.201 77 E HA -0.079 4.260 4.350 -0.019 0.000 0.193 77 E C 1.781 178.388 176.600 0.012 0.000 0.957 77 E CA 0.471 56.906 56.400 0.057 0.000 0.858 77 E CB 0.022 29.752 29.700 0.049 0.000 0.816 77 E HN 0.570 nan 8.360 nan 0.000 0.475 78 E N 0.953 121.163 120.200 0.018 0.000 2.007 78 E HA -0.115 4.223 4.350 -0.019 0.000 0.194 78 E C 0.459 177.066 176.600 0.011 0.000 0.999 78 E CA 0.997 57.402 56.400 0.008 0.000 0.811 78 E CB 0.157 29.862 29.700 0.008 0.000 0.762 78 E HN 0.111 nan 8.360 nan 0.000 0.450 79 N N -1.679 117.038 118.700 0.029 0.000 2.593 79 N HA 0.187 4.916 4.740 -0.019 0.000 0.304 79 N C 0.542 176.093 175.510 0.069 0.000 1.296 79 N CA 0.141 53.214 53.050 0.039 0.000 0.950 79 N CB 0.222 38.736 38.487 0.045 0.000 1.127 79 N HN 0.091 nan 8.380 nan 0.000 0.587 80 G N -1.503 107.355 108.800 0.096 0.000 3.337 80 G HA2 0.121 4.069 3.960 -0.019 0.000 0.246 80 G HA3 0.121 4.069 3.960 -0.019 0.000 0.246 80 G C -0.254 174.798 174.900 0.254 0.000 1.131 80 G CA 0.040 45.251 45.100 0.185 0.000 0.773 80 G HN 0.464 nan 8.290 nan 0.000 0.544 81 Q N -0.396 119.509 119.800 0.175 0.000 2.633 81 Q HA 0.518 4.847 4.340 -0.019 0.000 0.289 81 Q C -1.732 174.333 176.000 0.109 0.000 0.940 81 Q CA -0.805 55.101 55.803 0.172 0.000 0.785 81 Q CB 1.464 30.288 28.738 0.144 0.000 1.467 81 Q HN 0.380 nan 8.270 nan 0.000 0.401 82 V N -1.820 118.158 119.914 0.107 0.000 3.049 82 V HA 0.715 4.823 4.120 -0.019 0.000 0.309 82 V C -1.291 174.891 176.094 0.146 0.000 1.148 82 V CA -0.767 61.577 62.300 0.074 0.000 0.990 82 V CB 2.311 34.109 31.823 -0.042 0.000 1.039 82 V HN 0.808 nan 8.190 nan 0.000 0.430 83 D N 2.547 123.039 120.400 0.153 0.000 2.421 83 D HA 0.684 5.313 4.640 -0.019 0.000 0.254 83 D C -0.909 175.523 176.300 0.220 0.000 1.238 83 D CA 0.142 54.247 54.000 0.175 0.000 0.919 83 D CB 1.796 42.656 40.800 0.101 0.000 1.152 83 D HN 0.682 nan 8.370 nan 0.000 0.552 84 F N -0.776 119.091 119.950 -0.138 0.000 2.869 84 F HA 0.750 5.266 4.527 -0.019 0.000 0.325 84 F C -1.160 174.623 175.800 -0.028 0.000 1.184 84 F CA -1.024 56.884 58.000 -0.153 0.000 0.951 84 F CB 1.323 40.016 39.000 -0.512 0.000 1.421 84 F HN 0.027 nan 8.300 nan 0.000 0.501 85 S N 0.936 116.594 115.700 -0.070 0.000 2.614 85 S HA 0.713 5.171 4.470 -0.019 0.000 0.275 85 S C -1.243 173.481 174.600 0.206 0.000 1.161 85 S CA -0.715 57.465 58.200 -0.033 0.000 0.969 85 S CB 1.123 64.320 63.200 -0.004 0.000 1.059 85 S HN 1.051 nan 8.310 nan 0.000 0.482 86 F N -0.365 119.517 119.950 -0.113 0.000 2.611 86 F HA 1.012 5.527 4.527 -0.019 0.000 0.324 86 F C 0.019 175.826 175.800 0.011 0.000 1.061 86 F CA -1.171 56.843 58.000 0.022 0.000 0.954 86 F CB 1.328 40.375 39.000 0.078 0.000 1.301 86 F HN 0.795 nan 8.300 nan 0.000 0.482 87 G N 0.911 109.609 108.800 -0.169 0.000 2.544 87 G HA2 0.544 4.493 3.960 -0.019 0.000 0.313 87 G HA3 0.544 4.493 3.960 -0.019 0.000 0.313 87 G C -1.854 172.926 174.900 -0.200 0.000 1.316 87 G CA -0.875 44.047 45.100 -0.296 0.000 0.944 87 G HN 0.640 nan 8.290 nan 0.000 0.489 88 V N 4.006 123.774 119.914 -0.242 0.000 2.334 88 V HA 0.227 4.335 4.120 -0.019 0.000 0.267 88 V C 1.641 177.685 176.094 -0.082 0.000 1.040 88 V CA -0.545 61.710 62.300 -0.076 0.000 0.866 88 V CB 1.031 32.864 31.823 0.015 0.000 1.019 88 V HN 0.896 nan 8.190 nan 0.000 0.468 89 R N 3.468 123.943 120.500 -0.041 0.000 2.127 89 R HA -0.128 4.200 4.340 -0.019 0.000 0.238 89 R C 2.238 178.518 176.300 -0.032 0.000 1.134 89 R CA 1.519 57.596 56.100 -0.039 0.000 0.975 89 R CB -0.322 29.971 30.300 -0.013 0.000 0.865 89 R HN 0.917 nan 8.270 nan 0.000 0.447 90 G N 0.021 108.814 108.800 -0.012 0.000 2.469 90 G HA2 -0.256 3.692 3.960 -0.019 0.000 0.220 90 G HA3 -0.256 3.692 3.960 -0.019 0.000 0.220 90 G C 1.160 176.052 174.900 -0.012 0.000 1.136 90 G CA 1.282 46.382 45.100 -0.001 0.000 0.759 90 G HN 0.338 nan 8.290 nan 0.000 0.562 91 V N -1.379 118.515 119.914 -0.033 0.000 4.535 91 V HA 0.758 4.867 4.120 -0.019 0.000 0.173 91 V C 1.245 177.251 176.094 -0.147 0.000 1.036 91 V CA 1.370 63.636 62.300 -0.056 0.000 1.412 91 V CB 0.724 32.550 31.823 0.005 0.000 1.991 91 V HN 0.527 nan 8.190 nan 0.000 0.469 92 G N 0.069 108.695 108.800 -0.290 0.000 3.183 92 G HA2 0.625 4.573 3.960 -0.019 0.000 0.247 92 G HA3 0.625 4.573 3.960 -0.019 0.000 0.247 92 G C -1.275 173.236 174.900 -0.647 0.000 1.211 92 G CA -0.994 43.841 45.100 -0.442 0.000 0.835 92 G HN 0.523 nan 8.290 nan 0.000 0.604 93 R N -1.085 118.965 120.500 -0.751 0.000 2.832 93 R HA 0.689 5.017 4.340 -0.019 0.000 0.271 93 R C -1.446 174.280 176.300 -0.956 0.000 0.996 93 R CA -0.470 55.200 56.100 -0.717 0.000 0.977 93 R CB 2.001 32.067 30.300 -0.390 0.000 1.168 93 R HN 0.365 nan 8.270 nan 0.000 0.482 94 F N -0.265 119.417 119.950 -0.446 0.000 2.631 94 F HA 0.544 5.060 4.527 -0.020 0.000 0.328 94 F C 0.285 175.997 175.800 -0.147 0.000 1.067 94 F CA -1.130 56.694 58.000 -0.293 0.000 0.969 94 F CB 1.776 40.589 39.000 -0.312 0.000 1.332 94 F HN -0.003 nan 8.300 nan 0.000 0.490 95 R N 1.438 122.024 120.500 0.143 0.000 2.409 95 R HA 0.748 5.077 4.340 -0.019 0.000 0.313 95 R C -1.057 175.199 176.300 -0.074 0.000 0.953 95 R CA -0.368 55.722 56.100 -0.016 0.000 0.849 95 R CB 1.450 31.729 30.300 -0.035 0.000 1.171 95 R HN 0.833 nan 8.270 nan 0.000 0.458 96 A N 2.929 125.564 122.820 -0.307 0.000 2.263 96 A HA 0.579 4.888 4.320 -0.019 0.000 0.318 96 A C -0.219 177.258 177.584 -0.178 0.000 1.111 96 A CA -0.483 51.329 52.037 -0.376 0.000 0.901 96 A CB 0.885 19.345 19.000 -0.901 0.000 1.280 96 A HN 0.679 nan 8.150 nan 0.000 0.503 97 N N -0.175 118.506 118.700 -0.032 0.000 3.506 97 N HA 0.110 4.838 4.740 -0.019 0.000 0.174 97 N C -1.693 173.956 175.510 0.231 0.000 1.488 97 N CA -0.137 52.988 53.050 0.125 0.000 0.834 97 N CB 0.520 39.064 38.487 0.096 0.000 1.677 97 N HN 0.304 nan 8.380 nan 0.000 0.654 98 V N 3.233 123.259 119.914 0.187 0.000 2.614 98 V HA 0.557 4.665 4.120 -0.019 0.000 0.291 98 V C 0.075 176.275 176.094 0.175 0.000 1.049 98 V CA 0.104 62.442 62.300 0.063 0.000 1.038 98 V CB -0.101 31.710 31.823 -0.020 0.000 0.980 98 V HN 0.388 nan 8.190 nan 0.000 0.481 99 F N 2.624 122.543 119.950 -0.052 0.000 2.650 99 F HA 0.621 5.137 4.527 -0.018 0.000 0.310 99 F C -1.118 174.659 175.800 -0.038 0.000 1.112 99 F CA -1.745 56.250 58.000 -0.008 0.000 0.986 99 F CB 0.647 39.670 39.000 0.038 0.000 1.285 99 F HN 0.332 nan 8.300 nan 0.000 0.440 100 Y N 2.769 123.162 120.300 0.155 0.000 2.597 100 Y HA 0.186 4.725 4.550 -0.019 0.000 0.336 100 Y C 1.204 177.205 175.900 0.169 0.000 1.216 100 Y CA 0.769 58.923 58.100 0.091 0.000 1.463 100 Y CB 0.694 39.206 38.460 0.087 0.000 1.303 100 Y HN 0.798 nan 8.280 nan 0.000 0.576 101 Q N 2.100 122.035 119.800 0.225 0.000 1.989 101 Q HA 0.302 4.630 4.340 -0.019 0.000 0.166 101 Q C -0.324 175.773 176.000 0.160 0.000 0.536 101 Q CA -0.130 55.785 55.803 0.186 0.000 0.651 101 Q CB 0.695 29.459 28.738 0.042 0.000 1.468 101 Q HN 0.679 nan 8.270 nan 0.000 0.350 102 R N 0.162 120.728 120.500 0.110 0.000 2.790 102 R HA 0.323 4.652 4.340 -0.019 0.000 0.274 102 R C 0.178 176.540 176.300 0.103 0.000 1.334 102 R CA 0.575 56.732 56.100 0.096 0.000 1.543 102 R CB 0.283 30.623 30.300 0.068 0.000 1.154 102 R HN 0.834 nan 8.270 nan 0.000 0.601 103 G N 0.748 109.638 108.800 0.150 0.000 2.205 103 G HA2 -0.367 3.581 3.960 -0.019 0.000 0.269 103 G HA3 -0.367 3.581 3.960 -0.019 0.000 0.269 103 G C 0.186 175.224 174.900 0.230 0.000 0.977 103 G CA 1.003 46.207 45.100 0.174 0.000 0.652 103 G HN 0.583 nan 8.290 nan 0.000 0.539 104 S N -1.327 114.467 115.700 0.156 0.000 2.664 104 S HA 0.797 5.255 4.470 -0.019 0.000 0.304 104 S C 0.116 174.645 174.600 -0.119 0.000 1.099 104 S CA -0.094 58.128 58.200 0.036 0.000 1.003 104 S CB 2.570 65.769 63.200 -0.001 0.000 1.092 104 S HN 0.893 nan 8.310 nan 0.000 0.525 105 V N 1.424 121.198 119.914 -0.234 0.000 2.785 105 V HA 0.833 4.942 4.120 -0.019 0.000 0.300 105 V C 0.569 176.467 176.094 -0.327 0.000 1.062 105 V CA 0.129 62.201 62.300 -0.380 0.000 1.029 105 V CB 0.791 32.423 31.823 -0.319 0.000 1.024 105 V HN 1.280 nan 8.190 nan 0.000 0.477 106 A N 2.532 125.070 122.820 -0.470 0.000 2.604 106 A HA 0.958 5.266 4.320 -0.019 0.000 0.295 106 A C -0.734 176.501 177.584 -0.581 0.000 1.067 106 A CA 0.005 51.741 52.037 -0.502 0.000 0.683 106 A CB 1.709 20.349 19.000 -0.599 0.000 1.281 106 A HN 1.575 nan 8.150 nan 0.000 0.407 107 A N -0.192 122.422 122.820 -0.343 0.000 2.530 107 A HA 1.051 5.360 4.320 -0.019 0.000 0.288 107 A C -0.425 177.078 177.584 -0.136 0.000 1.172 107 A CA -0.231 51.682 52.037 -0.206 0.000 0.733 107 A CB 1.474 20.379 19.000 -0.159 0.000 1.320 107 A HN 2.621 nan 8.150 nan 0.000 0.419 108 A N 0.727 123.473 122.820 -0.123 0.000 2.684 108 A HA 0.589 4.897 4.320 -0.019 0.000 0.289 108 A C -1.219 176.211 177.584 -0.257 0.000 1.139 108 A CA -0.219 51.628 52.037 -0.317 0.000 0.793 108 A CB 0.014 18.884 19.000 -0.218 0.000 1.334 108 A HN 0.719 nan 8.150 nan 0.000 0.408 109 L N 2.322 123.378 121.223 -0.278 0.000 2.295 109 L HA 0.610 4.938 4.340 -0.019 0.000 0.285 109 L C 0.688 177.463 176.870 -0.158 0.000 1.035 109 L CA -0.496 54.231 54.840 -0.188 0.000 0.806 109 L CB 1.486 43.411 42.059 -0.223 0.000 1.214 109 L HN 0.704 nan 8.230 nan 0.000 0.426 110 R N 0.776 121.254 120.500 -0.038 0.000 2.782 110 R HA 0.463 4.791 4.340 -0.019 0.000 0.258 110 R C -0.460 175.979 176.300 0.231 0.000 1.055 110 R CA -0.687 55.432 56.100 0.032 0.000 1.065 110 R CB 2.020 32.327 30.300 0.011 0.000 1.172 110 R HN 0.561 nan 8.270 nan 0.000 0.510 111 S N 1.134 116.965 115.700 0.218 0.000 2.475 111 S HA 0.294 4.753 4.470 -0.019 0.000 0.281 111 S C -0.106 174.508 174.600 0.024 0.000 1.198 111 S CA -0.648 57.724 58.200 0.287 0.000 1.063 111 S CB 0.286 63.614 63.200 0.212 0.000 0.972 111 S HN 0.334 nan 8.310 nan 0.000 0.486 112 L N 6.259 127.422 121.223 -0.099 0.000 2.439 112 L HA 0.332 4.661 4.340 -0.019 0.000 0.269 112 L C -1.710 175.027 176.870 -0.221 0.000 1.179 112 L CA -1.764 52.960 54.840 -0.194 0.000 0.828 112 L CB 0.375 42.291 42.059 -0.239 0.000 1.106 112 L HN 0.533 nan 8.230 nan 0.000 0.467 113 P HA -0.039 nan 4.420 nan 0.000 0.272 113 P C -0.528 176.694 177.300 -0.131 0.000 1.243 113 P CA 0.119 63.130 63.100 -0.147 0.000 0.803 113 P CB 0.547 32.161 31.700 -0.142 0.000 0.974 114 A N -1.017 121.767 122.820 -0.060 0.000 2.733 114 A HA 0.210 4.519 4.320 -0.019 0.000 0.232 114 A C 0.369 177.934 177.584 -0.030 0.000 1.251 114 A CA 0.200 52.197 52.037 -0.066 0.000 1.015 114 A CB -0.087 18.854 19.000 -0.099 0.000 1.291 114 A HN 0.504 nan 8.150 nan 0.000 0.595 115 E N -0.698 119.504 120.200 0.002 0.000 2.339 115 E HA 0.654 4.992 4.350 -0.019 0.000 0.262 115 E C -0.753 175.889 176.600 0.070 0.000 0.934 115 E CA -1.043 55.355 56.400 -0.003 0.000 0.802 115 E CB 1.459 31.146 29.700 -0.021 0.000 1.275 115 E HN 0.340 nan 8.360 nan 0.000 0.427 116 I N 1.568 122.124 120.570 -0.024 0.000 3.008 116 I HA -0.233 3.925 4.170 -0.019 0.000 0.126 116 I C -2.105 173.924 176.117 -0.146 0.000 0.913 116 I CA -0.269 60.882 61.300 -0.249 0.000 2.774 116 I CB -0.944 36.885 38.000 -0.285 0.000 0.791 116 I HN 0.329 nan 8.210 nan 0.000 0.349 117 P HA 0.236 nan 4.420 nan 0.000 0.284 117 P C -0.123 177.135 177.300 -0.069 0.000 1.253 117 P CA -0.423 62.621 63.100 -0.093 0.000 0.800 117 P CB 0.927 32.575 31.700 -0.087 0.000 0.961 118 E N 1.234 121.416 120.200 -0.030 0.000 2.452 118 E HA -0.074 4.264 4.350 -0.019 0.000 0.261 118 E C 0.481 177.093 176.600 0.020 0.000 0.987 118 E CA -0.058 56.351 56.400 0.016 0.000 0.926 118 E CB 0.149 29.858 29.700 0.014 0.000 0.934 118 E HN 0.436 nan 8.360 nan 0.000 0.452 119 F N 5.182 125.085 119.950 -0.078 0.000 2.202 119 F HA -0.242 4.273 4.527 -0.020 0.000 0.301 119 F C 2.055 177.789 175.800 -0.110 0.000 1.082 119 F CA 1.866 59.796 58.000 -0.117 0.000 1.313 119 F CB 0.122 39.017 39.000 -0.176 0.000 1.024 119 F HN 0.485 nan 8.300 nan 0.000 0.495 120 K N 0.338 120.637 120.400 -0.168 0.000 2.057 120 K HA -0.195 4.113 4.320 -0.019 0.000 0.207 120 K C 1.899 178.344 176.600 -0.259 0.000 1.049 120 K CA 1.677 57.827 56.287 -0.228 0.000 0.931 120 K CB -0.635 31.821 32.500 -0.072 0.000 0.714 120 K HN 0.181 nan 8.250 nan 0.000 0.440 121 K N 0.328 120.619 120.400 -0.183 0.000 2.520 121 K HA -0.082 4.226 4.320 -0.019 0.000 0.197 121 K C 1.708 178.198 176.600 -0.184 0.000 1.043 121 K CA 0.505 56.703 56.287 -0.147 0.000 0.944 121 K CB -0.079 32.363 32.500 -0.096 0.000 0.770 121 K HN 0.071 nan 8.250 nan 0.000 0.480 122 L N -0.633 120.406 121.223 -0.307 0.000 2.023 122 L HA -0.025 4.304 4.340 -0.019 0.000 0.205 122 L C 1.371 178.090 176.870 -0.252 0.000 1.073 122 L CA 2.065 56.719 54.840 -0.310 0.000 0.745 122 L CB -0.253 41.517 42.059 -0.482 0.000 0.900 122 L HN 0.403 nan 8.230 nan 0.000 0.435 123 G N -1.613 106.997 108.800 -0.316 0.000 2.155 123 G HA2 -0.109 3.839 3.960 -0.019 0.000 0.135 123 G HA3 -0.109 3.839 3.960 -0.019 0.000 0.135 123 G C -0.304 174.480 174.900 -0.193 0.000 1.023 123 G CA -0.472 44.526 45.100 -0.171 0.000 0.688 123 G HN 0.032 nan 8.290 nan 0.000 0.499 124 L N 0.507 121.491 121.223 -0.398 0.000 2.334 124 L HA 0.690 5.019 4.340 -0.019 0.000 0.270 124 L C -1.367 175.379 176.870 -0.206 0.000 1.018 124 L CA -2.138 52.441 54.840 -0.435 0.000 0.811 124 L CB 0.534 42.348 42.059 -0.409 0.000 1.271 124 L HN -0.027 nan 8.230 nan 0.000 0.443 125 P HA 0.197 nan 4.420 nan 0.000 0.274 125 P C -0.393 176.953 177.300 0.077 0.000 1.260 125 P CA -0.236 62.868 63.100 0.007 0.000 0.793 125 P CB 0.891 32.608 31.700 0.028 0.000 1.048 126 D N -0.909 119.524 120.400 0.054 0.000 2.367 126 D HA -0.004 4.625 4.640 -0.019 0.000 0.207 126 D C 1.251 177.528 176.300 -0.038 0.000 1.034 126 D CA 0.606 54.619 54.000 0.022 0.000 0.861 126 D CB -0.191 40.616 40.800 0.012 0.000 0.943 126 D HN 0.397 nan 8.370 nan 0.000 0.515 127 K N 0.448 120.839 120.400 -0.015 0.000 2.280 127 K HA -0.034 4.274 4.320 -0.019 0.000 0.202 127 K C 1.804 178.371 176.600 -0.056 0.000 1.047 127 K CA 0.435 56.708 56.287 -0.024 0.000 0.942 127 K CB 0.189 32.687 32.500 -0.004 0.000 0.739 127 K HN 0.010 nan 8.250 nan 0.000 0.457 128 V N 1.430 121.305 119.914 -0.066 0.000 2.239 128 V HA -0.188 3.920 4.120 -0.019 0.000 0.242 128 V C 2.095 178.038 176.094 -0.252 0.000 1.038 128 V CA 1.304 63.541 62.300 -0.105 0.000 1.002 128 V CB -0.436 31.374 31.823 -0.022 0.000 0.641 128 V HN 0.302 nan 8.190 nan 0.000 0.449 129 L N 0.181 121.127 121.223 -0.460 0.000 2.270 129 L HA -0.270 4.058 4.340 -0.019 0.000 0.217 129 L C 2.574 179.147 176.870 -0.495 0.000 1.107 129 L CA 1.878 56.242 54.840 -0.794 0.000 0.772 129 L CB -0.377 41.060 42.059 -1.036 0.000 0.902 129 L HN 0.563 nan 8.230 nan 0.000 0.439 130 E N 0.061 120.111 120.200 -0.249 0.000 2.150 130 E HA -0.213 4.126 4.350 -0.019 0.000 0.193 130 E C 2.355 178.910 176.600 -0.076 0.000 0.985 130 E CA 0.498 56.837 56.400 -0.101 0.000 0.814 130 E CB 0.042 29.740 29.700 -0.003 0.000 0.752 130 E HN 0.497 nan 8.360 nan 0.000 0.466 131 L N 0.311 121.473 121.223 -0.102 0.000 2.089 131 L HA -0.291 4.038 4.340 -0.019 0.000 0.213 131 L C 2.431 179.286 176.870 -0.025 0.000 1.079 131 L CA 0.997 55.795 54.840 -0.070 0.000 0.758 131 L CB -0.405 41.593 42.059 -0.102 0.000 0.891 131 L HN 0.368 nan 8.230 nan 0.000 0.433 132 C N -1.249 118.023 119.300 -0.046 0.000 2.460 132 C HA -0.153 4.296 4.460 -0.019 0.000 0.291 132 C C 1.982 177.007 174.990 0.058 0.000 1.493 132 C CA 0.555 59.607 59.018 0.056 0.000 1.748 132 C CB -1.980 25.815 27.740 0.091 0.000 1.656 132 C HN 0.491 nan 8.230 nan 0.000 0.576 133 H N -1.147 117.988 119.070 0.109 0.000 2.652 133 H HA 0.146 4.691 4.556 -0.019 0.000 0.274 133 H C 0.921 176.288 175.328 0.066 0.000 1.021 133 H CA -0.549 55.550 56.048 0.085 0.000 1.187 133 H CB 0.317 30.113 29.762 0.056 0.000 1.505 133 H HN 0.212 nan 8.280 nan 0.000 0.530 134 R N 2.062 122.654 120.500 0.153 0.000 2.637 134 R HA 0.105 4.433 4.340 -0.019 0.000 0.269 134 R C 0.646 177.008 176.300 0.104 0.000 1.089 134 R CA -0.204 55.947 56.100 0.086 0.000 1.177 134 R CB 0.541 30.849 30.300 0.013 0.000 1.091 134 R HN 0.294 nan 8.270 nan 0.000 0.540 138 L N 0.290 121.478 121.223 -0.058 0.000 2.326 138 L HA 0.609 4.938 4.340 -0.019 0.000 0.278 138 L C -0.287 176.485 176.870 -0.163 0.000 1.092 138 L CA -0.487 54.306 54.840 -0.079 0.000 0.810 138 L CB 1.042 43.088 42.059 -0.022 0.000 1.153 138 L HN 0.340 nan 8.230 nan 0.000 0.439 139 I N 5.260 125.680 120.570 -0.249 0.000 2.542 139 I HA 0.267 4.425 4.170 -0.019 0.000 0.278 139 I C -0.626 175.401 176.117 -0.150 0.000 1.069 139 I CA -0.305 60.818 61.300 -0.295 0.000 1.100 139 I CB 1.122 38.723 38.000 -0.666 0.000 1.204 139 I HN 0.371 nan 8.210 nan 0.000 0.470 140 L N 5.818 127.010 121.223 -0.052 0.000 2.350 140 L HA 0.516 4.844 4.340 -0.019 0.000 0.275 140 L C -0.021 176.871 176.870 0.038 0.000 1.099 140 L CA -0.813 54.038 54.840 0.019 0.000 0.808 140 L CB 1.691 43.765 42.059 0.025 0.000 1.149 140 L HN 0.252 nan 8.230 nan 0.000 0.442 141 V N 1.579 121.535 119.914 0.071 0.000 2.383 141 V HA 0.108 4.216 4.120 -0.019 0.000 0.261 141 V C 0.559 176.681 176.094 0.046 0.000 0.987 141 V CA -0.430 61.910 62.300 0.066 0.000 0.853 141 V CB 1.194 33.071 31.823 0.091 0.000 1.095 141 V HN 0.993 nan 8.190 nan 0.000 0.461 142 T N 0.320 114.895 114.554 0.035 0.000 2.667 142 T HA 0.690 5.029 4.350 -0.019 0.000 0.305 142 T C 0.390 175.092 174.700 0.005 0.000 1.022 142 T CA 0.455 62.561 62.100 0.010 0.000 0.995 142 T CB 1.557 70.445 68.868 0.032 0.000 1.026 142 T HN 1.637 nan 8.240 nan 0.000 0.527 143 G N 0.618 109.411 108.800 -0.012 0.000 2.351 143 G HA2 0.336 4.285 3.960 -0.019 0.000 0.472 143 G HA3 0.336 4.285 3.960 -0.019 0.000 0.472 143 G C -3.491 171.430 174.900 0.036 0.000 1.570 143 G CA -0.736 44.380 45.100 0.026 0.000 0.921 143 G HN 0.743 nan 8.290 nan 0.000 0.674 144 P HA 0.326 nan 4.420 nan 0.000 0.275 144 P C 0.492 177.890 177.300 0.162 0.000 1.228 144 P CA 0.148 63.363 63.100 0.192 0.000 0.786 144 P CB 0.671 32.447 31.700 0.126 0.000 0.927 145 T N 1.863 116.547 114.554 0.216 0.000 2.800 145 T HA 0.232 4.571 4.350 -0.019 0.000 0.283 145 T C 1.315 176.072 174.700 0.095 0.000 0.999 145 T CA 1.769 63.968 62.100 0.165 0.000 1.176 145 T CB -0.922 68.033 68.868 0.145 0.000 0.973 145 T HN 0.856 nan 8.240 nan 0.000 0.519 146 G N 2.583 111.431 108.800 0.080 0.000 2.171 146 G HA2 -0.253 3.696 3.960 -0.019 0.000 0.238 146 G HA3 -0.253 3.696 3.960 -0.019 0.000 0.238 146 G C 0.582 175.514 174.900 0.054 0.000 1.039 146 G CA 0.156 45.290 45.100 0.057 0.000 0.759 146 G HN 1.083 nan 8.290 nan 0.000 0.501 147 S N -0.883 114.853 115.700 0.061 0.000 2.593 147 S HA 0.495 4.953 4.470 -0.019 0.000 0.236 147 S C 1.629 176.262 174.600 0.054 0.000 0.991 147 S CA 0.719 58.953 58.200 0.056 0.000 0.963 147 S CB 0.820 64.056 63.200 0.059 0.000 0.865 147 S HN 2.237 nan 8.310 nan 0.000 0.488 148 G N 2.616 111.452 108.800 0.060 0.000 2.333 148 G HA2 -0.275 3.674 3.960 -0.019 0.000 0.296 148 G HA3 -0.275 3.674 3.960 -0.019 0.000 0.296 148 G C 0.466 175.405 174.900 0.065 0.000 1.059 148 G CA 0.343 45.484 45.100 0.069 0.000 1.050 148 G HN 0.530 nan 8.290 nan 0.000 0.508 149 K N 0.446 120.886 120.400 0.067 0.000 2.186 149 K HA 0.081 4.389 4.320 -0.019 0.000 0.202 149 K C 2.485 179.125 176.600 0.068 0.000 1.052 149 K CA 1.622 57.944 56.287 0.059 0.000 0.965 149 K CB -0.960 31.568 32.500 0.047 0.000 0.746 149 K HN 0.640 nan 8.250 nan 0.000 0.457 150 S N 0.821 116.591 115.700 0.117 0.000 2.368 150 S HA -0.125 4.333 4.470 -0.019 0.000 0.224 150 S C 1.952 176.647 174.600 0.159 0.000 1.029 150 S CA 1.461 59.759 58.200 0.163 0.000 0.988 150 S CB -1.204 62.145 63.200 0.248 0.000 0.838 150 S HN 0.298 nan 8.310 nan 0.000 0.462 151 T N 2.885 117.563 114.554 0.206 0.000 2.597 151 T HA -0.184 4.154 4.350 -0.019 0.000 0.267 151 T C 2.047 176.690 174.700 -0.096 0.000 1.053 151 T CA 2.246 64.364 62.100 0.029 0.000 1.165 151 T CB -1.363 67.560 68.868 0.092 0.000 0.863 151 T HN 0.568 nan 8.240 nan 0.000 0.427 152 T N 2.789 117.330 114.554 -0.023 0.000 2.622 152 T HA -0.087 4.251 4.350 -0.019 0.000 0.266 152 T C 1.990 176.673 174.700 -0.029 0.000 1.047 152 T CA 1.155 63.254 62.100 -0.001 0.000 1.159 152 T CB -0.466 68.418 68.868 0.026 0.000 0.863 152 T HN 0.167 nan 8.240 nan 0.000 0.422 153 I N 1.978 122.505 120.570 -0.071 0.000 2.044 153 I HA -0.260 3.898 4.170 -0.019 0.000 0.234 153 I C 3.071 179.066 176.117 -0.204 0.000 1.031 153 I CA 1.821 63.008 61.300 -0.190 0.000 1.305 153 I CB -1.770 36.025 38.000 -0.341 0.000 1.026 153 I HN 0.253 nan 8.210 nan 0.000 0.392 154 A N 0.390 123.089 122.820 -0.202 0.000 1.985 154 A HA -0.230 4.078 4.320 -0.019 0.000 0.223 154 A C 1.917 179.414 177.584 -0.145 0.000 1.189 154 A CA 1.829 53.727 52.037 -0.233 0.000 0.658 154 A CB -0.952 17.582 19.000 -0.776 0.000 0.820 154 A HN 0.509 nan 8.150 nan 0.000 0.464 158 D N 1.283 121.745 120.400 0.105 0.000 2.123 158 D HA -0.249 4.380 4.640 -0.019 0.000 0.196 158 D C 2.039 178.370 176.300 0.051 0.000 0.992 158 D CA 1.868 55.950 54.000 0.138 0.000 0.833 158 D CB 0.170 41.075 40.800 0.175 0.000 0.954 158 D HN 0.387 nan 8.370 nan 0.000 0.455 159 Y N 1.631 121.888 120.300 -0.073 0.000 2.151 159 Y HA -0.228 4.311 4.550 -0.018 0.000 0.284 159 Y C 2.289 178.127 175.900 -0.104 0.000 1.166 159 Y CA 1.645 59.683 58.100 -0.103 0.000 1.163 159 Y CB -0.448 37.903 38.460 -0.182 0.000 0.974 159 Y HN 0.005 nan 8.280 nan 0.000 0.511 160 I N 0.100 120.593 120.570 -0.128 0.000 2.315 160 I HA -0.288 3.870 4.170 -0.019 0.000 0.248 160 I C 2.236 178.259 176.117 -0.157 0.000 1.117 160 I CA 1.596 62.795 61.300 -0.169 0.000 1.404 160 I CB -0.626 37.376 38.000 0.003 0.000 1.071 160 I HN 0.310 nan 8.210 nan 0.000 0.419 161 N N 1.215 119.839 118.700 -0.127 0.000 2.094 161 N HA -0.259 4.469 4.740 -0.019 0.000 0.191 161 N C 1.852 177.305 175.510 -0.095 0.000 1.023 161 N CA 1.879 54.867 53.050 -0.102 0.000 0.857 161 N CB -0.018 38.416 38.487 -0.089 0.000 1.013 161 N HN 0.367 nan 8.380 nan 0.000 0.426 162 Q N -1.226 118.501 119.800 -0.122 0.000 2.033 162 Q HA -0.032 4.297 4.340 -0.019 0.000 0.196 162 Q C 2.165 178.053 176.000 -0.187 0.000 0.970 162 Q CA 1.891 57.621 55.803 -0.122 0.000 0.828 162 Q CB -0.199 28.478 28.738 -0.101 0.000 0.895 162 Q HN 0.640 nan 8.270 nan 0.000 0.440 163 T N -0.635 113.727 114.554 -0.319 0.000 2.777 163 T HA -0.026 4.313 4.350 -0.019 0.000 0.266 163 T C 0.716 175.238 174.700 -0.297 0.000 1.040 163 T CA 0.751 62.643 62.100 -0.347 0.000 1.141 163 T CB 0.109 68.639 68.868 -0.563 0.000 0.868 163 T HN -0.121 nan 8.240 nan 0.000 0.444 164 K N 1.520 121.711 120.400 -0.350 0.000 2.207 164 K HA 0.510 4.819 4.320 -0.019 0.000 0.255 164 K C -0.713 175.657 176.600 -0.384 0.000 0.941 164 K CA -0.483 55.482 56.287 -0.535 0.000 0.825 164 K CB 2.045 33.882 32.500 -1.105 0.000 1.119 164 K HN 0.015 nan 8.250 nan 0.000 0.430 165 S N 2.745 118.245 115.700 -0.333 0.000 3.919 165 S HA 0.203 4.661 4.470 -0.019 0.000 0.245 165 S C -0.867 173.852 174.600 0.200 0.000 1.344 165 S CA -0.176 57.991 58.200 -0.056 0.000 0.896 165 S CB -0.585 62.598 63.200 -0.028 0.000 1.557 165 S HN 0.257 nan 8.310 nan 0.000 0.468 166 Y N 0.854 121.168 120.300 0.023 0.000 2.605 166 Y HA 0.368 4.906 4.550 -0.020 0.000 0.343 166 Y C 0.201 176.152 175.900 0.085 0.000 1.036 166 Y CA -1.864 56.263 58.100 0.044 0.000 1.065 166 Y CB 1.153 39.616 38.460 0.005 0.000 1.288 166 Y HN 0.393 nan 8.280 nan 0.000 0.481 167 H N 3.637 122.763 119.070 0.092 0.000 2.632 167 H HA 0.453 4.998 4.556 -0.019 0.000 0.258 167 H C -1.261 174.060 175.328 -0.011 0.000 1.278 167 H CA -0.221 55.849 56.048 0.037 0.000 1.352 167 H CB -0.163 29.616 29.762 0.029 0.000 1.418 167 H HN 0.562 nan 8.280 nan 0.000 0.513 168 I N 4.954 125.342 120.570 -0.303 0.000 2.532 168 I HA 0.230 4.389 4.170 -0.019 0.000 0.292 168 I C 0.131 175.990 176.117 -0.430 0.000 1.014 168 I CA -0.542 60.563 61.300 -0.324 0.000 1.340 168 I CB 1.593 39.414 38.000 -0.299 0.000 1.422 168 I HN 0.456 nan 8.210 nan 0.000 0.528 169 I N 4.077 124.475 120.570 -0.287 0.000 2.499 169 I HA 0.340 4.498 4.170 -0.019 0.000 0.288 169 I C -0.582 175.523 176.117 -0.021 0.000 1.048 169 I CA -0.072 61.121 61.300 -0.178 0.000 1.062 169 I CB 1.997 39.903 38.000 -0.156 0.000 1.238 169 I HN 0.687 nan 8.210 nan 0.000 0.426 170 T N 4.905 119.486 114.554 0.046 0.000 2.841 170 T HA 0.634 4.972 4.350 -0.019 0.000 0.283 170 T C -0.467 174.281 174.700 0.079 0.000 1.000 170 T CA -0.579 61.629 62.100 0.180 0.000 0.977 170 T CB 1.468 70.576 68.868 0.401 0.000 0.979 170 T HN 0.337 nan 8.240 nan 0.000 0.446 171 I N 2.736 123.288 120.570 -0.030 0.000 2.479 171 I HA 0.310 4.469 4.170 -0.019 0.000 0.279 171 I C 0.341 176.406 176.117 -0.086 0.000 1.102 171 I CA -0.541 60.725 61.300 -0.057 0.000 1.196 171 I CB 0.460 38.460 38.000 -0.000 0.000 1.427 171 I HN 0.661 nan 8.210 nan 0.000 0.503 172 E N 3.279 123.456 120.200 -0.038 0.000 2.250 172 E HA 0.398 4.737 4.350 -0.019 0.000 0.265 172 E C -0.809 175.805 176.600 0.024 0.000 1.033 172 E CA -0.716 55.712 56.400 0.046 0.000 0.888 172 E CB 1.666 31.479 29.700 0.188 0.000 1.151 172 E HN 0.233 nan 8.360 nan 0.000 0.412 173 D N 1.803 122.292 120.400 0.148 0.000 2.323 173 D HA 0.226 4.855 4.640 -0.019 0.000 0.242 173 D C -2.502 173.881 176.300 0.138 0.000 1.347 173 D CA -1.607 52.464 54.000 0.117 0.000 0.988 173 D CB 0.948 41.855 40.800 0.177 0.000 1.314 173 D HN 0.138 nan 8.370 nan 0.000 0.564 174 P HA 0.477 nan 4.420 nan 0.000 0.306 174 P C 0.064 177.408 177.300 0.074 0.000 1.309 174 P CA -0.690 62.453 63.100 0.071 0.000 0.759 174 P CB 1.036 32.767 31.700 0.052 0.000 1.314 175 I N 0.197 120.802 120.570 0.058 0.000 2.505 175 I HA 0.056 4.214 4.170 -0.019 0.000 0.287 175 I C 1.697 177.804 176.117 -0.016 0.000 1.104 175 I CA 0.271 61.607 61.300 0.060 0.000 1.387 175 I CB -0.098 37.934 38.000 0.052 0.000 1.404 175 I HN 0.390 nan 8.210 nan 0.000 0.528 176 E N 5.177 125.362 120.200 -0.025 0.000 2.057 176 E HA 0.045 4.383 4.350 -0.019 0.000 0.190 176 E C -0.513 175.828 176.600 -0.432 0.000 0.969 176 E CA 1.072 57.338 56.400 -0.223 0.000 0.812 176 E CB 0.246 29.832 29.700 -0.189 0.000 0.777 176 E HN 0.544 nan 8.360 nan 0.000 0.455 177 Y N -0.502 119.695 120.300 -0.171 0.000 2.409 177 Y HA 0.437 4.975 4.550 -0.020 0.000 0.339 177 Y C -0.459 175.235 175.900 -0.344 0.000 1.033 177 Y CA -1.216 56.703 58.100 -0.301 0.000 1.094 177 Y CB 1.798 39.983 38.460 -0.460 0.000 1.210 177 Y HN -0.280 nan 8.280 nan 0.000 0.456 178 V N 4.442 124.272 119.914 -0.141 0.000 2.530 178 V HA 0.118 4.227 4.120 -0.019 0.000 0.282 178 V C -0.272 175.687 176.094 -0.224 0.000 1.048 178 V CA -0.486 61.741 62.300 -0.122 0.000 0.997 178 V CB 0.007 31.787 31.823 -0.071 0.000 0.987 178 V HN 0.510 nan 8.190 nan 0.000 0.477 179 F N 4.457 124.385 119.950 -0.035 0.000 2.375 179 F HA 0.434 4.949 4.527 -0.020 0.000 0.333 179 F C 0.800 176.497 175.800 -0.171 0.000 1.104 179 F CA -0.095 57.846 58.000 -0.099 0.000 1.149 179 F CB 0.834 39.760 39.000 -0.124 0.000 1.190 179 F HN 0.365 nan 8.300 nan 0.000 0.533 180 K N 0.738 121.154 120.400 0.027 0.000 2.416 180 K HA 0.349 4.657 4.320 -0.019 0.000 0.244 180 K C -0.859 175.639 176.600 -0.169 0.000 1.044 180 K CA -0.983 55.263 56.287 -0.069 0.000 0.972 180 K CB 0.810 33.309 32.500 -0.001 0.000 1.286 180 K HN 0.508 nan 8.250 nan 0.000 0.500 181 H N 1.808 120.908 119.070 0.051 0.000 2.685 181 H HA 0.217 4.762 4.556 -0.019 0.000 0.286 181 H C -0.281 175.060 175.328 0.022 0.000 1.102 181 H CA -0.009 56.061 56.048 0.037 0.000 1.254 181 H CB 1.219 31.001 29.762 0.033 0.000 1.397 181 H HN 0.385 nan 8.280 nan 0.000 0.473 182 K N 1.576 122.046 120.400 0.116 0.000 2.479 182 K HA 0.227 4.536 4.320 -0.019 0.000 0.284 182 K C 1.482 178.115 176.600 0.056 0.000 0.968 182 K CA -0.507 55.816 56.287 0.061 0.000 1.226 182 K CB 0.663 33.170 32.500 0.013 0.000 3.370 182 K HN 0.130 nan 8.250 nan 0.000 1.103 183 K N 0.571 120.977 120.400 0.009 0.000 2.217 183 K HA 0.072 4.380 4.320 -0.019 0.000 0.202 183 K C 0.036 176.652 176.600 0.026 0.000 1.051 183 K CA 0.606 56.891 56.287 -0.004 0.000 0.952 183 K CB 0.076 32.541 32.500 -0.059 0.000 0.736 183 K HN 0.448 nan 8.250 nan 0.000 0.453 184 S N -0.384 115.337 115.700 0.035 0.000 2.651 184 S HA 0.362 4.820 4.470 -0.019 0.000 0.291 184 S C -0.254 174.413 174.600 0.111 0.000 1.141 184 S CA -1.050 57.200 58.200 0.083 0.000 1.027 184 S CB 1.354 64.600 63.200 0.077 0.000 1.043 184 S HN 0.220 nan 8.310 nan 0.000 0.530 185 I N 2.580 123.234 120.570 0.141 0.000 2.362 185 I HA 0.565 4.723 4.170 -0.019 0.000 0.289 185 I C -1.643 174.536 176.117 0.103 0.000 0.994 185 I CA -0.966 60.464 61.300 0.215 0.000 1.158 185 I CB 1.146 39.278 38.000 0.221 0.000 1.315 185 I HN 0.542 nan 8.210 nan 0.000 0.451 186 V N 6.846 126.812 119.914 0.087 0.000 2.350 186 V HA 0.349 4.458 4.120 -0.019 0.000 0.285 186 V C -0.234 175.853 176.094 -0.011 0.000 1.014 186 V CA -0.666 61.580 62.300 -0.091 0.000 0.831 186 V CB 1.274 32.974 31.823 -0.206 0.000 1.000 186 V HN 0.720 nan 8.190 nan 0.000 0.433 187 N N 4.099 122.767 118.700 -0.053 0.000 2.434 187 N HA 0.502 5.230 4.740 -0.019 0.000 0.272 187 N C -0.664 174.859 175.510 0.020 0.000 1.040 187 N CA -0.519 52.539 53.050 0.013 0.000 0.956 187 N CB 1.232 39.730 38.487 0.019 0.000 1.108 187 N HN 0.668 nan 8.380 nan 0.000 0.481 188 Q N 1.777 121.621 119.800 0.074 0.000 2.337 188 Q HA 0.450 4.778 4.340 -0.019 0.000 0.266 188 Q C -0.737 175.304 176.000 0.069 0.000 1.023 188 Q CA -0.658 55.206 55.803 0.101 0.000 0.829 188 Q CB 2.443 31.281 28.738 0.167 0.000 1.306 188 Q HN 0.345 nan 8.270 nan 0.000 0.449 189 R N 1.783 122.310 120.500 0.046 0.000 2.358 189 R HA 0.193 4.521 4.340 -0.019 0.000 0.309 189 R C -0.911 175.374 176.300 -0.025 0.000 1.026 189 R CA -0.465 55.639 56.100 0.007 0.000 0.909 189 R CB 1.586 31.878 30.300 -0.014 0.000 1.153 189 R HN 0.571 nan 8.270 nan 0.000 0.515 190 E N 2.843 123.039 120.200 -0.005 0.000 2.316 190 E HA 0.117 4.455 4.350 -0.019 0.000 0.275 190 E C -0.476 176.080 176.600 -0.075 0.000 1.029 190 E CA -0.405 55.986 56.400 -0.016 0.000 0.871 190 E CB 1.078 30.807 29.700 0.047 0.000 1.022 190 E HN 0.167 nan 8.360 nan 0.000 0.418 191 V N 4.544 124.355 119.914 -0.171 0.000 2.686 191 V HA 0.346 4.455 4.120 -0.019 0.000 0.295 191 V C 1.291 177.339 176.094 -0.076 0.000 1.055 191 V CA 1.284 63.446 62.300 -0.229 0.000 1.050 191 V CB 0.834 32.339 31.823 -0.530 0.000 0.984 191 V HN 1.095 nan 8.190 nan 0.000 0.482 192 G N 4.307 113.070 108.800 -0.061 0.000 2.729 192 G HA2 -0.291 3.657 3.960 -0.019 0.000 0.216 192 G HA3 -0.291 3.657 3.960 -0.019 0.000 0.216 192 G C 0.948 175.828 174.900 -0.033 0.000 1.252 192 G CA 0.620 45.719 45.100 -0.002 0.000 0.751 192 G HN 0.661 nan 8.290 nan 0.000 0.527 193 E N 0.713 120.936 120.200 0.038 0.000 2.028 193 E HA 0.091 4.430 4.350 -0.019 0.000 0.190 193 E C 1.618 178.207 176.600 -0.018 0.000 0.984 193 E CA 1.843 58.257 56.400 0.023 0.000 0.800 193 E CB 0.018 29.788 29.700 0.116 0.000 0.758 193 E HN 0.568 nan 8.360 nan 0.000 0.448 194 D N -1.375 119.014 120.400 -0.019 0.000 2.500 194 D HA 0.149 4.778 4.640 -0.019 0.000 0.217 194 D C -0.257 176.020 176.300 -0.038 0.000 1.159 194 D CA 0.235 54.223 54.000 -0.020 0.000 0.828 194 D CB 1.317 42.117 40.800 0.000 0.000 1.039 194 D HN 0.024 nan 8.370 nan 0.000 0.512 195 T N -0.437 114.080 114.554 -0.062 0.000 2.792 195 T HA 0.226 4.564 4.350 -0.019 0.000 0.303 195 T C 0.417 175.069 174.700 -0.079 0.000 1.310 195 T CA -0.528 61.532 62.100 -0.067 0.000 1.007 195 T CB 2.892 71.711 68.868 -0.081 0.000 1.335 195 T HN -0.364 nan 8.240 nan 0.000 0.504 196 K N 0.537 120.899 120.400 -0.063 0.000 2.323 196 K HA 0.433 4.742 4.320 -0.019 0.000 0.197 196 K C 0.386 176.955 176.600 -0.052 0.000 1.043 196 K CA 0.220 56.475 56.287 -0.053 0.000 0.997 196 K CB 0.465 32.944 32.500 -0.035 0.000 0.807 196 K HN 0.531 nan 8.250 nan 0.000 0.497 197 S N -1.933 113.728 115.700 -0.065 0.000 2.580 197 S HA 0.209 4.668 4.470 -0.019 0.000 0.281 197 S C -0.172 174.408 174.600 -0.034 0.000 1.129 197 S CA -0.750 57.430 58.200 -0.035 0.000 0.862 197 S CB -0.256 62.958 63.200 0.025 0.000 1.090 197 S HN 0.012 nan 8.310 nan 0.000 0.451 198 F N 2.459 122.399 119.950 -0.016 0.000 2.184 198 F HA -0.133 4.383 4.527 -0.018 0.000 0.301 198 F C 2.471 178.255 175.800 -0.027 0.000 1.076 198 F CA 2.051 60.034 58.000 -0.029 0.000 1.295 198 F CB -0.561 38.419 39.000 -0.034 0.000 1.026 198 F HN 0.757 nan 8.300 nan 0.000 0.494 199 A N 1.106 124.022 122.820 0.160 0.000 1.830 199 A HA -0.268 4.041 4.320 -0.019 0.000 0.214 199 A C 1.858 179.473 177.584 0.052 0.000 1.218 199 A CA 2.038 54.127 52.037 0.086 0.000 0.628 199 A CB -1.280 17.753 19.000 0.055 0.000 0.860 199 A HN 0.441 nan 8.150 nan 0.000 0.454 200 D N 0.210 120.627 120.400 0.029 0.000 2.263 200 D HA 0.094 4.722 4.640 -0.019 0.000 0.208 200 D C 1.585 177.891 176.300 0.009 0.000 0.971 200 D CA 1.237 55.245 54.000 0.014 0.000 0.867 200 D CB -0.308 40.494 40.800 0.004 0.000 0.929 200 D HN 0.429 nan 8.370 nan 0.000 0.492 201 A N 0.805 123.628 122.820 0.005 0.000 1.873 201 A HA -0.050 4.258 4.320 -0.019 0.000 0.215 201 A C 2.125 179.716 177.584 0.013 0.000 1.186 201 A CA 0.931 52.962 52.037 -0.011 0.000 0.616 201 A CB -0.900 18.065 19.000 -0.058 0.000 0.823 201 A HN 0.332 nan 8.150 nan 0.000 0.442 202 L N -0.681 120.568 121.223 0.042 0.000 1.970 202 L HA -0.211 4.118 4.340 -0.019 0.000 0.212 202 L C 2.708 179.587 176.870 0.015 0.000 1.071 202 L CA 2.346 57.209 54.840 0.038 0.000 0.751 202 L CB -0.474 41.620 42.059 0.058 0.000 0.889 202 L HN 0.495 nan 8.230 nan 0.000 0.432 203 R N -0.341 120.169 120.500 0.018 0.000 2.211 203 R HA -0.202 4.126 4.340 -0.019 0.000 0.240 203 R C 1.957 178.259 176.300 0.004 0.000 1.144 203 R CA 1.556 57.662 56.100 0.010 0.000 0.992 203 R CB -0.148 30.160 30.300 0.013 0.000 0.869 203 R HN 0.589 nan 8.270 nan 0.000 0.462 204 A N -0.170 122.654 122.820 0.006 0.000 1.924 204 A HA 0.189 4.498 4.320 -0.019 0.000 0.211 204 A C 2.282 179.871 177.584 0.007 0.000 1.198 204 A CA 0.726 52.767 52.037 0.006 0.000 0.657 204 A CB -0.625 18.380 19.000 0.008 0.000 0.852 204 A HN 0.412 nan 8.150 nan 0.000 0.454 205 A N 0.114 122.939 122.820 0.009 0.000 1.940 205 A HA -0.218 4.090 4.320 -0.019 0.000 0.221 205 A C 2.014 179.589 177.584 -0.016 0.000 1.190 205 A CA 1.727 53.771 52.037 0.012 0.000 0.647 205 A CB -0.802 18.202 19.000 0.006 0.000 0.821 205 A HN 0.494 nan 8.150 nan 0.000 0.457 206 L N -1.581 119.616 121.223 -0.043 0.000 2.642 206 L HA -0.116 4.213 4.340 -0.019 0.000 0.236 206 L C 2.287 179.131 176.870 -0.043 0.000 1.169 206 L CA 0.911 55.699 54.840 -0.087 0.000 0.851 206 L CB -0.197 41.823 42.059 -0.065 0.000 0.968 206 L HN 0.471 nan 8.230 nan 0.000 0.453 207 R N -1.319 119.174 120.500 -0.012 0.000 2.342 207 R HA 0.052 4.381 4.340 -0.019 0.000 0.204 207 R C 1.084 177.387 176.300 0.005 0.000 0.882 207 R CA -0.037 56.065 56.100 0.002 0.000 1.041 207 R CB 0.242 30.545 30.300 0.005 0.000 1.188 207 R HN 0.221 nan 8.270 nan 0.000 0.598 208 E N 1.762 121.972 120.200 0.016 0.000 2.461 208 E HA -0.077 4.262 4.350 -0.019 0.000 0.196 208 E C -0.908 175.684 176.600 -0.015 0.000 1.129 208 E CA 0.090 56.505 56.400 0.024 0.000 0.902 208 E CB -0.243 29.505 29.700 0.080 0.000 0.963 208 E HN 0.113 nan 8.360 nan 0.000 0.503 209 D N 0.437 120.830 120.400 -0.011 0.000 3.400 209 D HA -0.124 4.504 4.640 -0.019 0.000 0.226 209 D C -2.651 173.656 176.300 0.012 0.000 1.152 209 D CA 0.079 54.064 54.000 -0.025 0.000 1.008 209 D CB 0.290 41.035 40.800 -0.093 0.000 0.866 209 D HN 0.096 nan 8.370 nan 0.000 0.402 210 P HA 0.427 nan 4.420 nan 0.000 0.289 210 P C -0.299 177.152 177.300 0.251 0.000 1.302 210 P CA -0.502 62.810 63.100 0.352 0.000 0.923 210 P CB 1.661 33.440 31.700 0.132 0.000 1.238 211 D N -0.612 119.858 120.400 0.117 0.000 2.716 211 D HA 0.128 4.757 4.640 -0.019 0.000 0.273 211 D C -0.085 176.153 176.300 -0.103 0.000 1.024 211 D CA 1.013 54.936 54.000 -0.128 0.000 0.944 211 D CB 0.759 41.273 40.800 -0.476 0.000 1.186 211 D HN 0.071 nan 8.370 nan 0.000 0.485 212 V N 2.112 121.987 119.914 -0.065 0.000 2.577 212 V HA 0.420 4.528 4.120 -0.019 0.000 0.303 212 V C -0.311 175.816 176.094 0.054 0.000 1.042 212 V CA -0.646 61.679 62.300 0.043 0.000 0.872 212 V CB 2.394 34.247 31.823 0.049 0.000 0.998 212 V HN -0.048 nan 8.190 nan 0.000 0.423 213 I N 4.662 125.313 120.570 0.134 0.000 2.493 213 I HA 0.477 4.635 4.170 -0.019 0.000 0.298 213 I C -1.019 175.265 176.117 0.277 0.000 0.998 213 I CA -0.518 60.859 61.300 0.128 0.000 1.137 213 I CB 2.016 40.056 38.000 0.066 0.000 1.310 213 I HN 0.625 nan 8.210 nan 0.000 0.445 214 F N 7.552 127.548 119.950 0.077 0.000 2.451 214 F HA 0.474 4.989 4.527 -0.020 0.000 0.367 214 F C -0.597 175.287 175.800 0.140 0.000 1.100 214 F CA -1.218 56.857 58.000 0.124 0.000 1.171 214 F CB 0.381 39.417 39.000 0.061 0.000 1.405 214 F HN 0.048 nan 8.300 nan 0.000 0.482 215 V N 6.056 125.980 119.914 0.016 0.000 2.458 215 V HA 0.131 4.239 4.120 -0.019 0.000 0.287 215 V C 1.583 177.427 176.094 -0.417 0.000 1.009 215 V CA 0.897 63.112 62.300 -0.141 0.000 1.091 215 V CB 0.314 32.116 31.823 -0.036 0.000 0.960 215 V HN 0.897 nan 8.190 nan 0.000 0.476 216 G N 4.245 112.746 108.800 -0.499 0.000 2.422 216 G HA2 -0.051 3.898 3.960 -0.019 0.000 0.218 216 G HA3 -0.051 3.898 3.960 -0.019 0.000 0.218 216 G C 0.489 175.233 174.900 -0.260 0.000 1.146 216 G CA 0.637 45.390 45.100 -0.579 0.000 0.769 216 G HN 0.695 nan 8.290 nan 0.000 0.547 220 D N 0.200 120.546 120.400 -0.090 0.000 2.505 220 D HA 0.146 4.774 4.640 -0.019 0.000 0.249 220 D C 1.011 177.242 176.300 -0.114 0.000 1.082 220 D CA -0.565 53.384 54.000 -0.085 0.000 0.839 220 D CB 1.657 42.417 40.800 -0.066 0.000 1.317 220 D HN -0.024 nan 8.370 nan 0.000 0.497 221 L N 3.370 124.507 121.223 -0.142 0.000 2.103 221 L HA -0.138 4.190 4.340 -0.019 0.000 0.215 221 L C 1.638 178.376 176.870 -0.220 0.000 1.080 221 L CA 1.995 56.690 54.840 -0.243 0.000 0.764 221 L CB -0.264 41.648 42.059 -0.244 0.000 0.890 221 L HN 0.650 nan 8.230 nan 0.000 0.435 222 E N -1.056 119.069 120.200 -0.126 0.000 2.076 222 E HA -0.148 4.191 4.350 -0.019 0.000 0.190 222 E C 1.969 178.536 176.600 -0.054 0.000 0.979 222 E CA 1.241 57.593 56.400 -0.080 0.000 0.807 222 E CB -0.040 29.635 29.700 -0.043 0.000 0.761 222 E HN 0.627 nan 8.360 nan 0.000 0.454 223 T N 0.989 115.512 114.554 -0.052 0.000 2.570 223 T HA -0.211 4.128 4.350 -0.019 0.000 0.266 223 T C 1.939 176.617 174.700 -0.037 0.000 1.071 223 T CA 1.814 63.888 62.100 -0.044 0.000 1.172 223 T CB -0.504 68.310 68.868 -0.090 0.000 0.864 223 T HN 0.014 nan 8.240 nan 0.000 0.421 224 V N 1.109 120.987 119.914 -0.058 0.000 2.278 224 V HA -0.265 3.844 4.120 -0.019 0.000 0.251 224 V C 2.506 178.621 176.094 0.036 0.000 1.062 224 V CA 2.245 64.537 62.300 -0.014 0.000 1.038 224 V CB -0.627 31.170 31.823 -0.044 0.000 0.646 224 V HN 0.552 nan 8.190 nan 0.000 0.447 225 E N -0.385 119.812 120.200 -0.006 0.000 2.049 225 E HA -0.250 4.089 4.350 -0.019 0.000 0.198 225 E C 2.226 178.874 176.600 0.081 0.000 1.007 225 E CA 2.249 58.689 56.400 0.067 0.000 0.809 225 E CB -0.157 29.547 29.700 0.008 0.000 0.749 225 E HN 0.752 nan 8.360 nan 0.000 0.450 226 T N 0.271 114.851 114.554 0.044 0.000 2.812 226 T HA -0.018 4.320 4.350 -0.019 0.000 0.264 226 T C 1.987 176.715 174.700 0.048 0.000 1.042 226 T CA 0.913 63.038 62.100 0.042 0.000 1.140 226 T CB -0.365 68.517 68.868 0.025 0.000 0.870 226 T HN 0.280 nan 8.240 nan 0.000 0.445 227 A N 1.299 124.145 122.820 0.043 0.000 1.997 227 A HA -0.105 4.203 4.320 -0.019 0.000 0.221 227 A C 2.277 179.904 177.584 0.072 0.000 1.172 227 A CA 1.446 53.514 52.037 0.052 0.000 0.645 227 A CB -0.980 18.046 19.000 0.044 0.000 0.813 227 A HN 0.472 nan 8.150 nan 0.000 0.454 228 L N -1.410 119.865 121.223 0.087 0.000 2.034 228 L HA -0.079 4.249 4.340 -0.019 0.000 0.203 228 L C 2.681 179.607 176.870 0.094 0.000 1.074 228 L CA 0.922 55.820 54.840 0.097 0.000 0.748 228 L CB -0.384 41.749 42.059 0.124 0.000 0.905 228 L HN 0.258 nan 8.230 nan 0.000 0.439 229 R N -0.007 120.547 120.500 0.090 0.000 2.276 229 R HA -0.181 4.147 4.340 -0.019 0.000 0.243 229 R C 1.863 178.223 176.300 0.099 0.000 1.161 229 R CA 1.296 57.446 56.100 0.083 0.000 1.007 229 R CB -0.594 29.748 30.300 0.070 0.000 0.867 229 R HN 0.414 nan 8.270 nan 0.000 0.472 230 A N 0.315 123.195 122.820 0.099 0.000 1.997 230 A HA 0.244 4.552 4.320 -0.019 0.000 0.212 230 A C 2.224 179.953 177.584 0.241 0.000 1.178 230 A CA 0.758 52.872 52.037 0.130 0.000 0.698 230 A CB -0.016 18.988 19.000 0.007 0.000 0.842 230 A HN 0.277 nan 8.150 nan 0.000 0.458 231 A N 1.150 124.060 122.820 0.150 0.000 1.930 231 A HA -0.080 4.228 4.320 -0.019 0.000 0.215 231 A C 1.741 179.398 177.584 0.121 0.000 1.176 231 A CA 1.345 53.458 52.037 0.127 0.000 0.632 231 A CB -0.505 18.544 19.000 0.081 0.000 0.819 231 A HN 0.682 nan 8.150 nan 0.000 0.445 232 E N -1.149 119.124 120.200 0.122 0.000 2.494 232 E HA 0.015 4.353 4.350 -0.019 0.000 0.193 232 E C 0.762 177.418 176.600 0.093 0.000 1.074 232 E CA 0.981 57.451 56.400 0.117 0.000 0.867 232 E CB -0.274 29.482 29.700 0.094 0.000 0.924 232 E HN 0.280 nan 8.360 nan 0.000 0.502 233 T N -0.742 113.875 114.554 0.105 0.000 3.231 233 T HA 0.376 4.714 4.350 -0.019 0.000 0.292 233 T C 0.762 175.397 174.700 -0.109 0.000 1.001 233 T CA 0.383 62.523 62.100 0.066 0.000 0.920 233 T CB 0.382 69.331 68.868 0.134 0.000 1.140 233 T HN 0.434 nan 8.240 nan 0.000 0.525 234 G N 1.336 110.029 108.800 -0.179 0.000 2.159 234 G HA2 -0.089 3.859 3.960 -0.019 0.000 0.170 234 G HA3 -0.089 3.859 3.960 -0.019 0.000 0.170 234 G C -0.403 174.175 174.900 -0.538 0.000 1.007 234 G CA -0.293 44.582 45.100 -0.376 0.000 0.672 234 G HN 0.666 nan 8.290 nan 0.000 0.507 235 H N -1.016 118.059 119.070 0.008 0.000 2.797 235 H HA 0.718 5.263 4.556 -0.020 0.000 0.372 235 H C -0.146 175.184 175.328 0.004 0.000 1.168 235 H CA -0.891 55.155 56.048 -0.005 0.000 1.163 235 H CB 1.721 31.490 29.762 0.012 0.000 1.778 235 H HN 0.131 nan 8.280 nan 0.000 0.551 236 L N 2.207 123.509 121.223 0.131 0.000 2.265 236 L HA 0.314 4.642 4.340 -0.019 0.000 0.288 236 L C -0.770 176.191 176.870 0.153 0.000 1.058 236 L CA -0.731 54.166 54.840 0.096 0.000 0.809 236 L CB 0.674 42.807 42.059 0.124 0.000 1.179 236 L HN 0.375 nan 8.230 nan 0.000 0.429 237 V N 5.420 125.377 119.914 0.072 0.000 2.293 237 V HA 0.264 4.372 4.120 -0.019 0.000 0.275 237 V C -0.203 175.940 176.094 0.082 0.000 1.021 237 V CA -0.403 61.971 62.300 0.123 0.000 0.815 237 V CB 0.867 32.743 31.823 0.088 0.000 1.025 237 V HN 0.394 nan 8.190 nan 0.000 0.448 238 F N 3.150 123.179 119.950 0.133 0.000 2.420 238 F HA 0.637 5.153 4.527 -0.019 0.000 0.352 238 F C 1.129 177.079 175.800 0.249 0.000 1.108 238 F CA 0.243 58.332 58.000 0.149 0.000 1.162 238 F CB 1.352 40.413 39.000 0.103 0.000 1.118 238 F HN 0.527 nan 8.300 nan 0.000 0.510 239 G N 1.113 110.084 108.800 0.286 0.000 2.597 239 G HA2 0.664 4.612 3.960 -0.019 0.000 0.317 239 G HA3 0.664 4.612 3.960 -0.019 0.000 0.317 239 G C -1.037 174.013 174.900 0.251 0.000 1.230 239 G CA -0.638 44.606 45.100 0.241 0.000 0.996 239 G HN 0.636 nan 8.290 nan 0.000 0.490 240 T N -2.188 112.473 114.554 0.179 0.000 2.868 240 T HA 0.729 5.067 4.350 -0.019 0.000 0.306 240 T C -1.106 173.597 174.700 0.005 0.000 1.224 240 T CA -0.565 61.602 62.100 0.112 0.000 1.012 240 T CB 1.800 70.767 68.868 0.164 0.000 1.221 240 T HN 0.430 nan 8.240 nan 0.000 0.499 241 L N 0.369 121.553 121.223 -0.064 0.000 2.309 241 L HA 0.593 4.922 4.340 -0.019 0.000 0.240 241 L C 0.479 177.178 176.870 -0.285 0.000 1.136 241 L CA -0.892 53.893 54.840 -0.092 0.000 0.985 241 L CB 1.352 43.417 42.059 0.010 0.000 1.572 241 L HN 0.850 nan 8.230 nan 0.000 0.426 242 H N -1.410 117.686 119.070 0.043 0.000 2.923 242 H HA 0.213 4.757 4.556 -0.020 0.000 0.268 242 H C -0.255 175.100 175.328 0.045 0.000 1.148 242 H CA 0.318 56.391 56.048 0.043 0.000 1.146 242 H CB 0.482 30.264 29.762 0.032 0.000 1.607 242 H HN 0.628 nan 8.280 nan 0.000 0.566 243 T N -1.674 112.949 114.554 0.115 0.000 2.828 243 T HA 0.094 4.432 4.350 -0.019 0.000 0.290 243 T C 1.075 175.827 174.700 0.086 0.000 1.019 243 T CA -0.344 61.815 62.100 0.098 0.000 1.031 243 T CB 1.800 70.722 68.868 0.091 0.000 1.001 243 T HN 0.096 nan 8.240 nan 0.000 0.531 244 N N -0.496 118.255 118.700 0.085 0.000 2.482 244 N HA 0.161 4.890 4.740 -0.019 0.000 0.179 244 N C 0.596 176.156 175.510 0.084 0.000 1.039 244 N CA 0.534 53.633 53.050 0.080 0.000 0.884 244 N CB 0.547 39.078 38.487 0.075 0.000 1.113 244 N HN 0.934 nan 8.380 nan 0.000 0.440 245 T N -3.199 111.412 114.554 0.096 0.000 2.940 245 T HA 0.700 5.038 4.350 -0.019 0.000 0.288 245 T C 1.075 175.832 174.700 0.094 0.000 1.045 245 T CA -0.396 61.766 62.100 0.104 0.000 1.018 245 T CB 1.650 70.613 68.868 0.159 0.000 1.151 245 T HN -0.016 nan 8.240 nan 0.000 0.529 246 A N 1.242 124.107 122.820 0.076 0.000 1.851 246 A HA 0.015 4.324 4.320 -0.019 0.000 0.216 246 A C 2.279 179.905 177.584 0.071 0.000 1.195 246 A CA 2.009 54.078 52.037 0.055 0.000 0.622 246 A CB -1.401 17.610 19.000 0.017 0.000 0.831 246 A HN 1.150 nan 8.150 nan 0.000 0.444 247 I N -2.770 117.861 120.570 0.102 0.000 2.700 247 I HA -0.151 4.008 4.170 -0.019 0.000 0.261 247 I C 1.218 177.430 176.117 0.158 0.000 1.219 247 I CA 1.905 63.268 61.300 0.104 0.000 1.463 247 I CB -0.439 37.655 38.000 0.157 0.000 1.092 247 I HN 0.060 nan 8.210 nan 0.000 0.452 248 D N 1.596 122.095 120.400 0.165 0.000 2.103 248 D HA -0.104 4.525 4.640 -0.019 0.000 0.199 248 D C 2.268 178.659 176.300 0.152 0.000 0.978 248 D CA 1.912 56.016 54.000 0.173 0.000 0.829 248 D CB -0.361 40.515 40.800 0.128 0.000 0.981 248 D HN 0.357 nan 8.370 nan 0.000 0.464 249 T N 2.058 116.678 114.554 0.110 0.000 2.555 249 T HA -0.174 4.164 4.350 -0.019 0.000 0.264 249 T C 2.171 176.927 174.700 0.094 0.000 1.083 249 T CA 1.715 63.870 62.100 0.091 0.000 1.179 249 T CB -0.581 68.327 68.868 0.066 0.000 0.863 249 T HN 0.345 nan 8.240 nan 0.000 0.412 250 I N -0.785 119.824 120.570 0.064 0.000 3.083 250 I HA -0.025 4.133 4.170 -0.019 0.000 0.273 250 I C 2.131 178.268 176.117 0.033 0.000 1.297 250 I CA 1.384 62.704 61.300 0.033 0.000 1.452 250 I CB -0.625 37.366 38.000 -0.014 0.000 1.078 250 I HN 0.280 nan 8.210 nan 0.000 0.484 251 H N 0.826 119.928 119.070 0.054 0.000 2.306 251 H HA 0.113 4.655 4.556 -0.023 0.000 0.307 251 H C 2.303 177.669 175.328 0.064 0.000 1.061 251 H CA 0.714 56.793 56.048 0.053 0.000 1.359 251 H CB 0.136 29.926 29.762 0.048 0.000 1.407 251 H HN 0.084 nan 8.280 nan 0.000 0.517 252 R N 1.482 122.110 120.500 0.213 0.000 2.237 252 R HA -0.090 4.239 4.340 -0.019 0.000 0.219 252 R C 2.037 178.416 176.300 0.131 0.000 1.080 252 R CA 1.186 57.371 56.100 0.142 0.000 0.995 252 R CB -0.257 30.110 30.300 0.112 0.000 0.875 252 R HN 0.561 nan 8.270 nan 0.000 0.462 253 I N -2.847 117.808 120.570 0.142 0.000 2.584 253 I HA -0.052 4.106 4.170 -0.019 0.000 0.255 253 I C 1.589 177.871 176.117 0.274 0.000 1.145 253 I CA 0.587 61.987 61.300 0.167 0.000 1.462 253 I CB -0.106 37.985 38.000 0.151 0.000 1.102 253 I HN -0.250 nan 8.210 nan 0.000 0.433 254 V N 1.449 121.498 119.914 0.225 0.000 2.719 254 V HA -0.142 3.966 4.120 -0.019 0.000 0.252 254 V C 1.931 178.186 176.094 0.268 0.000 1.065 254 V CA 1.675 64.114 62.300 0.231 0.000 1.086 254 V CB -0.936 30.935 31.823 0.081 0.000 0.700 254 V HN 0.435 nan 8.190 nan 0.000 0.467 255 D N 0.568 121.090 120.400 0.204 0.000 2.348 255 D HA -0.018 4.610 4.640 -0.019 0.000 0.216 255 D C 1.774 178.149 176.300 0.126 0.000 0.970 255 D CA 0.988 55.077 54.000 0.148 0.000 0.889 255 D CB 0.187 41.050 40.800 0.104 0.000 0.912 255 D HN 0.653 nan 8.370 nan 0.000 0.524 256 I N -3.700 116.953 120.570 0.138 0.000 3.883 256 I HA 0.194 4.352 4.170 -0.019 0.000 0.326 256 I C 0.109 176.206 176.117 -0.034 0.000 1.283 256 I CA -0.299 61.019 61.300 0.030 0.000 1.161 256 I CB -0.108 37.872 38.000 -0.032 0.000 1.012 256 I HN -0.350 nan 8.210 nan 0.000 0.421 257 F N 2.867 122.831 119.950 0.023 0.000 2.370 257 F HA 0.507 5.022 4.527 -0.020 0.000 0.324 257 F C -1.949 173.862 175.800 0.018 0.000 1.116 257 F CA -2.189 55.822 58.000 0.020 0.000 1.123 257 F CB 0.156 39.169 39.000 0.022 0.000 1.238 257 F HN -0.170 nan 8.300 nan 0.000 0.536 258 P HA 0.092 nan 4.420 nan 0.000 0.271 258 P C 0.449 177.831 177.300 0.137 0.000 1.220 258 P CA -0.105 63.077 63.100 0.136 0.000 0.768 258 P CB 0.417 32.178 31.700 0.102 0.000 0.848 259 L N 0.928 122.205 121.223 0.091 0.000 2.551 259 L HA -0.018 4.310 4.340 -0.019 0.000 0.228 259 L C 1.855 178.751 176.870 0.043 0.000 1.153 259 L CA 0.770 55.650 54.840 0.065 0.000 0.851 259 L CB -0.976 41.114 42.059 0.052 0.000 0.959 259 L HN 0.307 nan 8.230 nan 0.000 0.451 260 N N 2.357 121.085 118.700 0.047 0.000 2.069 260 N HA -0.312 4.417 4.740 -0.019 0.000 0.196 260 N C 1.501 177.024 175.510 0.023 0.000 1.024 260 N CA 2.802 55.872 53.050 0.034 0.000 0.869 260 N CB 0.026 38.537 38.487 0.040 0.000 1.035 260 N HN 0.820 nan 8.380 nan 0.000 0.434 261 Q N -0.786 119.030 119.800 0.026 0.000 2.189 261 Q HA 0.204 4.532 4.340 -0.019 0.000 0.223 261 Q C 1.648 177.617 176.000 -0.053 0.000 0.828 261 Q CA -0.263 55.536 55.803 -0.007 0.000 0.967 261 Q CB -0.017 28.723 28.738 0.004 0.000 1.139 261 Q HN 0.262 nan 8.270 nan 0.000 0.497 262 Q N 1.810 121.593 119.800 -0.028 0.000 2.165 262 Q HA -0.329 3.999 4.340 -0.019 0.000 0.215 262 Q C 1.632 177.560 176.000 -0.121 0.000 1.010 262 Q CA 2.002 57.763 55.803 -0.071 0.000 0.896 262 Q CB 0.017 28.762 28.738 0.012 0.000 0.956 262 Q HN 0.499 nan 8.270 nan 0.000 0.413 263 E N 0.081 120.239 120.200 -0.069 0.000 2.108 263 E HA -0.281 4.057 4.350 -0.019 0.000 0.203 263 E C 1.873 178.413 176.600 -0.101 0.000 1.022 263 E CA 1.591 57.952 56.400 -0.066 0.000 0.823 263 E CB -0.151 29.525 29.700 -0.039 0.000 0.744 263 E HN 0.478 nan 8.360 nan 0.000 0.456 264 Q N -0.084 119.643 119.800 -0.121 0.000 2.364 264 Q HA -0.095 4.233 4.340 -0.019 0.000 0.207 264 Q C 1.965 177.863 176.000 -0.171 0.000 0.970 264 Q CA 0.478 56.208 55.803 -0.123 0.000 0.888 264 Q CB 0.331 29.005 28.738 -0.107 0.000 0.951 264 Q HN 0.089 nan 8.270 nan 0.000 0.469 265 V N -0.667 119.084 119.914 -0.272 0.000 2.500 265 V HA -0.132 3.977 4.120 -0.019 0.000 0.243 265 V C 2.097 178.089 176.094 -0.170 0.000 1.039 265 V CA 1.259 63.365 62.300 -0.323 0.000 1.053 265 V CB -0.267 31.136 31.823 -0.700 0.000 0.695 265 V HN 0.241 nan 8.190 nan 0.000 0.463 266 R N 0.161 120.577 120.500 -0.140 0.000 2.119 266 R HA -0.220 4.109 4.340 -0.019 0.000 0.246 266 R C 2.032 178.305 176.300 -0.046 0.000 1.146 266 R CA 2.209 58.263 56.100 -0.076 0.000 0.962 266 R CB -0.474 29.788 30.300 -0.064 0.000 0.863 266 R HN 0.537 nan 8.270 nan 0.000 0.442 267 I N -0.906 119.635 120.570 -0.049 0.000 2.110 267 I HA -0.261 3.898 4.170 -0.019 0.000 0.236 267 I C 2.163 178.283 176.117 0.005 0.000 1.068 267 I CA 1.124 62.411 61.300 -0.021 0.000 1.333 267 I CB -0.545 37.433 38.000 -0.037 0.000 1.054 267 I HN -0.031 nan 8.210 nan 0.000 0.402 268 V N 0.895 120.796 119.914 -0.021 0.000 2.453 268 V HA -0.280 3.828 4.120 -0.019 0.000 0.252 268 V C 2.434 178.568 176.094 0.068 0.000 1.068 268 V CA 1.706 64.014 62.300 0.014 0.000 1.070 268 V CB -0.590 31.221 31.823 -0.020 0.000 0.664 268 V HN 0.343 nan 8.190 nan 0.000 0.461 269 L N 0.934 122.173 121.223 0.025 0.000 2.156 269 L HA -0.036 4.293 4.340 -0.019 0.000 0.208 269 L C 2.145 179.041 176.870 0.043 0.000 1.095 269 L CA 1.961 56.819 54.840 0.030 0.000 0.770 269 L CB -0.432 41.626 42.059 -0.002 0.000 0.914 269 L HN 0.497 nan 8.230 nan 0.000 0.439 270 S N -2.097 113.634 115.700 0.051 0.000 2.767 270 S HA 0.085 4.544 4.470 -0.019 0.000 0.253 270 S C 0.648 175.332 174.600 0.139 0.000 1.082 270 S CA -0.237 57.996 58.200 0.056 0.000 1.148 270 S CB -0.610 62.611 63.200 0.036 0.000 0.808 270 S HN 0.419 nan 8.310 nan 0.000 0.466 271 F N -0.565 119.371 119.950 -0.024 0.000 2.743 271 F HA 0.457 4.972 4.527 -0.020 0.000 0.356 271 F C 0.742 176.531 175.800 -0.019 0.000 0.845 271 F CA -0.307 57.681 58.000 -0.020 0.000 1.058 271 F CB 0.387 39.376 39.000 -0.018 0.000 0.952 271 F HN 0.301 nan 8.300 nan 0.000 0.620 272 I N 1.000 121.662 120.570 0.154 0.000 4.082 272 I HA 0.276 4.434 4.170 -0.019 0.000 0.337 272 I C -0.125 175.989 176.117 -0.005 0.000 1.352 272 I CA 0.077 61.421 61.300 0.074 0.000 1.097 272 I CB 0.183 38.279 38.000 0.160 0.000 1.048 272 I HN -0.113 nan 8.210 nan 0.000 0.393 273 L N 1.828 123.043 121.223 -0.013 0.000 2.462 273 L HA 0.088 4.416 4.340 -0.019 0.000 0.272 273 L C 0.761 177.585 176.870 -0.076 0.000 1.166 273 L CA 1.128 55.946 54.840 -0.037 0.000 0.880 273 L CB 0.785 42.830 42.059 -0.024 0.000 1.142 273 L HN 0.377 nan 8.230 nan 0.000 0.473 274 Q N 3.261 123.008 119.800 -0.089 0.000 2.126 274 Q HA 0.289 4.618 4.340 -0.019 0.000 0.233 274 Q C 0.219 176.160 176.000 -0.098 0.000 0.788 274 Q CA 0.163 55.903 55.803 -0.106 0.000 0.968 274 Q CB 2.051 30.715 28.738 -0.123 0.000 1.163 274 Q HN 0.852 nan 8.270 nan 0.000 0.471 275 G N 1.029 109.775 108.800 -0.090 0.000 2.476 275 G HA2 0.430 4.378 3.960 -0.019 0.000 0.309 275 G HA3 0.430 4.378 3.960 -0.019 0.000 0.309 275 G C -1.565 173.304 174.900 -0.051 0.000 1.575 275 G CA -0.623 44.434 45.100 -0.071 0.000 0.913 275 G HN 0.017 nan 8.290 nan 0.000 0.623 276 I N 1.931 122.487 120.570 -0.023 0.000 2.418 276 I HA 0.478 4.636 4.170 -0.019 0.000 0.287 276 I C -0.570 175.558 176.117 0.019 0.000 1.008 276 I CA -0.840 60.459 61.300 -0.001 0.000 1.104 276 I CB 2.072 40.076 38.000 0.008 0.000 1.264 276 I HN 0.306 nan 8.210 nan 0.000 0.438 277 I N 5.375 125.963 120.570 0.031 0.000 2.595 277 I HA 0.213 4.372 4.170 -0.019 0.000 0.275 277 I C -0.043 176.116 176.117 0.071 0.000 1.092 277 I CA -0.080 61.252 61.300 0.054 0.000 1.145 277 I CB 1.138 39.156 38.000 0.029 0.000 1.276 277 I HN 0.434 nan 8.210 nan 0.000 0.497 278 S N 4.709 120.460 115.700 0.085 0.000 2.576 278 S HA 0.451 4.909 4.470 -0.019 0.000 0.276 278 S C -0.176 174.489 174.600 0.109 0.000 1.339 278 S CA -0.530 57.720 58.200 0.083 0.000 1.039 278 S CB 1.158 64.404 63.200 0.078 0.000 0.902 278 S HN 0.528 nan 8.310 nan 0.000 0.516 279 Q N 0.614 120.469 119.800 0.091 0.000 2.495 279 Q HA 0.639 4.968 4.340 -0.019 0.000 0.287 279 Q C -1.016 175.034 176.000 0.082 0.000 1.078 279 Q CA -0.841 55.023 55.803 0.103 0.000 0.793 279 Q CB 2.325 31.114 28.738 0.085 0.000 1.459 279 Q HN 0.562 nan 8.270 nan 0.000 0.422 280 R N 0.640 121.189 120.500 0.081 0.000 2.594 280 R HA 0.468 4.797 4.340 -0.019 0.000 0.265 280 R C -1.541 174.792 176.300 0.056 0.000 1.070 280 R CA -0.602 55.535 56.100 0.062 0.000 0.909 280 R CB 1.656 31.987 30.300 0.052 0.000 1.243 280 R HN 0.447 nan 8.270 nan 0.000 0.455 281 L N 3.760 125.010 121.223 0.045 0.000 2.295 281 L HA 0.540 4.868 4.340 -0.019 0.000 0.285 281 L C -0.958 175.929 176.870 0.028 0.000 1.035 281 L CA -0.746 54.116 54.840 0.036 0.000 0.806 281 L CB 1.166 43.245 42.059 0.033 0.000 1.214 281 L HN 0.346 nan 8.230 nan 0.000 0.426 282 L N 4.912 126.149 121.223 0.024 0.000 2.323 282 L HA 0.591 4.919 4.340 -0.019 0.000 0.265 282 L C -2.274 174.604 176.870 0.013 0.000 1.012 282 L CA -1.602 53.249 54.840 0.018 0.000 0.820 282 L CB 1.723 43.793 42.059 0.018 0.000 1.334 282 L HN 0.370 nan 8.230 nan 0.000 0.427 283 P HA 0.088 nan 4.420 nan 0.000 0.276 283 P C -1.010 176.296 177.300 0.011 0.000 1.264 283 P CA -0.263 62.841 63.100 0.007 0.000 0.769 283 P CB 0.740 32.442 31.700 0.004 0.000 0.840 284 K N 3.333 123.738 120.400 0.009 0.000 2.126 284 K HA 0.229 4.538 4.320 -0.019 0.000 0.257 284 K C 1.474 178.081 176.600 0.011 0.000 1.007 284 K CA -0.655 55.638 56.287 0.011 0.000 0.928 284 K CB 0.508 33.011 32.500 0.005 0.000 1.013 284 K HN 0.262 nan 8.250 nan 0.000 0.473 285 I N 1.898 122.476 120.570 0.014 0.000 2.530 285 I HA -0.222 3.937 4.170 -0.019 0.000 0.257 285 I C 1.542 177.664 176.117 0.009 0.000 1.179 285 I CA 1.466 62.775 61.300 0.014 0.000 1.440 285 I CB -0.194 37.817 38.000 0.018 0.000 1.087 285 I HN 0.881 nan 8.210 nan 0.000 0.440 286 G N -0.469 108.333 108.800 0.005 0.000 2.548 286 G HA2 0.103 4.052 3.960 -0.019 0.000 0.221 286 G HA3 0.103 4.052 3.960 -0.019 0.000 0.221 286 G C 1.314 176.215 174.900 0.002 0.000 1.796 286 G CA 0.523 45.625 45.100 0.002 0.000 0.889 286 G HN 0.338 nan 8.290 nan 0.000 0.599 287 G N -0.695 108.105 108.800 0.000 0.000 3.189 287 G HA2 0.410 4.358 3.960 -0.019 0.000 0.225 287 G HA3 0.410 4.358 3.960 -0.019 0.000 0.225 287 G C 1.126 176.025 174.900 -0.001 0.000 1.159 287 G CA 0.692 45.792 45.100 -0.000 0.000 0.763 287 G HN 1.742 nan 8.290 nan 0.000 0.549 288 G N -0.261 108.539 108.800 0.000 0.000 2.159 288 G HA2 -0.269 3.679 3.960 -0.019 0.000 0.256 288 G HA3 -0.269 3.679 3.960 -0.019 0.000 0.256 288 G C 0.457 175.357 174.900 0.001 0.000 0.977 288 G CA 0.161 45.261 45.100 0.000 0.000 0.652 288 G HN 0.528 nan 8.290 nan 0.000 0.531 289 R N -0.022 120.478 120.500 0.000 0.000 2.790 289 R HA 0.641 4.970 4.340 -0.019 0.000 0.274 289 R C -0.666 175.634 176.300 0.000 0.000 1.334 289 R CA -0.180 55.920 56.100 0.000 0.000 1.543 289 R CB 1.061 31.358 30.300 -0.005 0.000 1.154 289 R HN 0.193 nan 8.270 nan 0.000 0.601 290 V N 3.873 123.791 119.914 0.007 0.000 2.760 290 V HA 0.447 4.555 4.120 -0.019 0.000 0.309 290 V C -1.183 174.926 176.094 0.025 0.000 1.077 290 V CA -1.061 61.246 62.300 0.011 0.000 0.910 290 V CB 2.245 34.073 31.823 0.010 0.000 1.008 290 V HN 0.480 nan 8.190 nan 0.000 0.424 291 L N 4.425 125.670 121.223 0.037 0.000 2.325 291 L HA 1.056 5.384 4.340 -0.019 0.000 0.278 291 L C -0.166 176.774 176.870 0.117 0.000 1.023 291 L CA 0.121 55.002 54.840 0.068 0.000 0.811 291 L CB 1.622 43.717 42.059 0.061 0.000 1.249 291 L HN 0.703 nan 8.230 nan 0.000 0.431 292 A N 3.415 126.301 122.820 0.110 0.000 2.374 292 A HA 0.869 5.178 4.320 -0.019 0.000 0.317 292 A C -1.417 176.253 177.584 0.143 0.000 1.094 292 A CA -0.417 51.660 52.037 0.068 0.000 0.765 292 A CB 0.970 19.966 19.000 -0.007 0.000 1.268 292 A HN 1.060 nan 8.150 nan 0.000 0.438 293 Y N -1.170 119.136 120.300 0.010 0.000 2.625 293 Y HA 0.791 5.332 4.550 -0.016 0.000 0.338 293 Y C -0.744 175.161 175.900 0.008 0.000 1.123 293 Y CA -0.966 57.140 58.100 0.010 0.000 1.046 293 Y CB 1.204 39.668 38.460 0.007 0.000 1.299 293 Y HN 0.685 nan 8.280 nan 0.000 0.464 294 E N 1.995 122.299 120.200 0.174 0.000 2.238 294 E HA 0.658 4.996 4.350 -0.019 0.000 0.267 294 E C -2.135 174.574 176.600 0.181 0.000 0.887 294 E CA -1.053 55.400 56.400 0.089 0.000 0.769 294 E CB 2.172 31.888 29.700 0.028 0.000 1.187 294 E HN 0.832 nan 8.360 nan 0.000 0.416 295 L N 5.412 126.721 121.223 0.143 0.000 2.439 295 L HA 0.446 4.775 4.340 -0.019 0.000 0.270 295 L C -1.722 175.175 176.870 0.045 0.000 0.972 295 L CA -0.854 54.066 54.840 0.132 0.000 0.836 295 L CB 1.555 43.746 42.059 0.220 0.000 1.255 295 L HN 0.516 nan 8.230 nan 0.000 0.404 296 L N 6.631 127.865 121.223 0.018 0.000 2.415 296 L HA 0.592 4.921 4.340 -0.019 0.000 0.268 296 L C -1.385 175.475 176.870 -0.017 0.000 0.984 296 L CA 0.068 54.903 54.840 -0.009 0.000 0.853 296 L CB 1.352 43.399 42.059 -0.020 0.000 1.215 296 L HN 0.430 nan 8.230 nan 0.000 0.419 297 I N 6.550 127.108 120.570 -0.020 0.000 2.330 297 I HA 0.391 4.549 4.170 -0.019 0.000 0.286 297 I C -1.930 174.164 176.117 -0.037 0.000 1.025 297 I CA -1.690 59.590 61.300 -0.033 0.000 1.197 297 I CB 1.097 39.078 38.000 -0.032 0.000 1.358 297 I HN 0.482 nan 8.210 nan 0.000 0.467 298 P HA 0.012 nan 4.420 nan 0.000 0.260 298 P C -0.996 176.272 177.300 -0.053 0.000 1.185 298 P CA 0.059 63.131 63.100 -0.048 0.000 0.763 298 P CB 0.098 31.764 31.700 -0.057 0.000 0.776 299 N N 0.229 118.905 118.700 -0.041 0.000 2.477 299 N HA 0.195 4.924 4.740 -0.019 0.000 0.284 299 N C 0.711 176.200 175.510 -0.035 0.000 1.182 299 N CA -0.807 52.220 53.050 -0.038 0.000 0.949 299 N CB -0.502 37.969 38.487 -0.026 0.000 1.204 299 N HN 0.126 nan 8.380 nan 0.000 0.526 300 T N -1.283 113.251 114.554 -0.032 0.000 2.792 300 T HA -0.253 4.086 4.350 -0.019 0.000 0.268 300 T C 1.567 176.260 174.700 -0.011 0.000 1.059 300 T CA 1.845 63.931 62.100 -0.023 0.000 1.136 300 T CB -0.622 68.237 68.868 -0.016 0.000 0.846 300 T HN 0.700 nan 8.240 nan 0.000 0.489 301 A N 1.497 124.310 122.820 -0.011 0.000 1.843 301 A HA 0.161 4.470 4.320 -0.019 0.000 0.213 301 A C 2.303 179.883 177.584 -0.006 0.000 1.202 301 A CA 0.918 52.952 52.037 -0.006 0.000 0.607 301 A CB -0.719 18.278 19.000 -0.005 0.000 0.847 301 A HN 0.488 nan 8.150 nan 0.000 0.445 302 I N -0.307 120.256 120.570 -0.012 0.000 2.315 302 I HA -0.315 3.844 4.170 -0.019 0.000 0.251 302 I C 2.647 178.758 176.117 -0.010 0.000 1.125 302 I CA 0.962 62.255 61.300 -0.012 0.000 1.392 302 I CB -0.388 37.601 38.000 -0.019 0.000 1.065 302 I HN 0.246 nan 8.210 nan 0.000 0.424 303 R N 1.039 121.532 120.500 -0.011 0.000 2.097 303 R HA -0.206 4.122 4.340 -0.019 0.000 0.236 303 R C 1.890 178.197 176.300 0.011 0.000 1.135 303 R CA 2.017 58.117 56.100 -0.000 0.000 0.934 303 R CB -1.380 28.923 30.300 0.004 0.000 0.846 303 R HN 0.530 nan 8.270 nan 0.000 0.431 304 N N 0.338 119.045 118.700 0.011 0.000 2.289 304 N HA -0.100 4.629 4.740 -0.019 0.000 0.184 304 N C 1.669 177.182 175.510 0.006 0.000 1.016 304 N CA 0.378 53.436 53.050 0.013 0.000 0.872 304 N CB 0.024 38.517 38.487 0.011 0.000 0.973 304 N HN 0.038 nan 8.380 nan 0.000 0.433 305 L N 0.849 122.073 121.223 0.002 0.000 2.027 305 L HA -0.085 4.244 4.340 -0.019 0.000 0.206 305 L C 2.004 178.870 176.870 -0.007 0.000 1.074 305 L CA 1.493 56.332 54.840 -0.001 0.000 0.745 305 L CB -0.961 41.098 42.059 -0.000 0.000 0.898 305 L HN 0.261 nan 8.230 nan 0.000 0.433 306 I N -0.734 119.829 120.570 -0.010 0.000 2.394 306 I HA -0.262 3.896 4.170 -0.019 0.000 0.251 306 I C 2.733 178.840 176.117 -0.018 0.000 1.136 306 I CA 0.705 61.992 61.300 -0.022 0.000 1.425 306 I CB -0.422 37.564 38.000 -0.022 0.000 1.079 306 I HN 0.244 nan 8.210 nan 0.000 0.425 307 R N 1.852 122.349 120.500 -0.004 0.000 2.091 307 R HA -0.175 4.153 4.340 -0.019 0.000 0.238 307 R C 1.200 177.495 176.300 -0.008 0.000 1.136 307 R CA 1.647 57.746 56.100 -0.002 0.000 0.959 307 R CB -0.049 30.257 30.300 0.010 0.000 0.856 307 R HN 0.398 nan 8.270 nan 0.000 0.437 308 E N -0.028 120.169 120.200 -0.006 0.000 2.349 308 E HA 0.020 4.359 4.350 -0.019 0.000 0.201 308 E C -0.237 176.359 176.600 -0.007 0.000 1.087 308 E CA 0.014 56.411 56.400 -0.005 0.000 1.128 308 E CB 0.231 29.930 29.700 -0.000 0.000 1.188 308 E HN 0.385 nan 8.360 nan 0.000 0.445 309 N N 1.474 120.165 118.700 -0.015 0.000 2.922 309 N HA -0.277 4.451 4.740 -0.019 0.000 0.231 309 N C -0.274 175.224 175.510 -0.020 0.000 0.889 309 N CA 1.354 54.392 53.050 -0.019 0.000 1.027 309 N CB -0.880 37.605 38.487 -0.003 0.000 1.059 309 N HN 0.124 nan 8.380 nan 0.000 0.613 310 K N 1.030 121.425 120.400 -0.010 0.000 2.166 310 K HA 0.122 4.431 4.320 -0.019 0.000 0.273 310 K C 1.142 177.740 176.600 -0.003 0.000 1.095 310 K CA -0.052 56.235 56.287 0.000 0.000 0.985 310 K CB -0.007 32.497 32.500 0.006 0.000 1.172 310 K HN 0.300 nan 8.250 nan 0.000 0.401 311 L N 2.148 123.368 121.223 -0.005 0.000 2.276 311 L HA -0.104 4.224 4.340 -0.019 0.000 0.194 311 L C 1.943 178.844 176.870 0.051 0.000 1.099 311 L CA 0.065 54.899 54.840 -0.010 0.000 0.800 311 L CB -0.439 41.567 42.059 -0.089 0.000 0.994 311 L HN 0.520 nan 8.230 nan 0.000 0.475 312 Q N -0.042 119.799 119.800 0.070 0.000 2.561 312 Q HA -0.174 4.154 4.340 -0.019 0.000 0.217 312 Q C 1.646 177.709 176.000 0.104 0.000 0.980 312 Q CA 1.045 56.910 55.803 0.103 0.000 0.927 312 Q CB -0.811 27.946 28.738 0.032 0.000 0.980 312 Q HN 0.426 nan 8.270 nan 0.000 0.525 313 Q N 0.112 119.953 119.800 0.067 0.000 2.297 313 Q HA 0.010 4.339 4.340 -0.019 0.000 0.204 313 Q C 1.709 177.743 176.000 0.057 0.000 0.962 313 Q CA 1.061 56.897 55.803 0.055 0.000 0.879 313 Q CB 0.340 29.097 28.738 0.031 0.000 0.947 313 Q HN 0.437 nan 8.270 nan 0.000 0.462 314 V N -0.477 119.474 119.914 0.062 0.000 2.649 314 V HA -0.200 3.909 4.120 -0.019 0.000 0.248 314 V C 1.846 177.974 176.094 0.057 0.000 1.054 314 V CA 1.122 63.447 62.300 0.041 0.000 1.073 314 V CB -0.765 31.070 31.823 0.019 0.000 0.699 314 V HN 0.280 nan 8.190 nan 0.000 0.463 315 Y N 1.415 121.716 120.300 0.002 0.000 2.128 315 Y HA -0.276 4.270 4.550 -0.007 0.000 0.284 315 Y C 2.893 178.796 175.900 0.004 0.000 1.154 315 Y CA 2.037 60.141 58.100 0.007 0.000 1.149 315 Y CB -0.120 38.347 38.460 0.012 0.000 0.976 315 Y HN 0.189 nan 8.280 nan 0.000 0.505 316 S N 0.153 115.978 115.700 0.208 0.000 2.368 316 S HA -0.181 4.277 4.470 -0.019 0.000 0.226 316 S C 0.930 175.562 174.600 0.053 0.000 1.044 316 S CA 0.803 59.074 58.200 0.118 0.000 1.062 316 S CB -0.515 62.731 63.200 0.078 0.000 0.931 316 S HN 0.135 nan 8.310 nan 0.000 0.440 332 Q N 0.464 120.271 119.800 0.011 0.000 2.135 332 Q HA -0.010 4.319 4.340 -0.019 0.000 0.204 332 Q C 0.219 176.227 176.000 0.014 0.000 0.981 332 Q CA 1.829 57.651 55.803 0.031 0.000 0.856 332 Q CB -0.055 28.677 28.738 -0.010 0.000 0.902 332 Q HN 0.321 nan 8.270 nan 0.000 0.425 333 T N 0.188 114.680 114.554 -0.103 0.000 3.272 333 T HA 0.162 4.501 4.350 -0.019 0.000 0.250 333 T C 1.067 175.693 174.700 -0.122 0.000 1.082 333 T CA 0.111 62.085 62.100 -0.209 0.000 0.968 333 T CB 0.156 68.682 68.868 -0.569 0.000 1.015 333 T HN 0.170 nan 8.240 nan 0.000 0.563 334 L N -1.345 119.870 121.223 -0.014 0.000 2.547 334 L HA 0.287 4.615 4.340 -0.019 0.000 0.218 334 L C 2.034 178.976 176.870 0.119 0.000 1.048 334 L CA 0.133 54.995 54.840 0.037 0.000 0.859 334 L CB -0.380 41.705 42.059 0.042 0.000 1.128 334 L HN 0.195 nan 8.230 nan 0.000 0.483 335 Y N 1.715 122.038 120.300 0.038 0.000 2.114 335 Y HA -0.292 4.253 4.550 -0.008 0.000 0.284 335 Y C 2.577 178.498 175.900 0.036 0.000 1.143 335 Y CA 1.895 60.041 58.100 0.076 0.000 1.135 335 Y CB 0.057 38.544 38.460 0.046 0.000 0.980 335 Y HN -0.032 nan 8.280 nan 0.000 0.499 336 K N -0.343 119.957 120.400 -0.167 0.000 2.442 336 K HA -0.138 4.170 4.320 -0.019 0.000 0.198 336 K C 1.347 177.834 176.600 -0.188 0.000 1.044 336 K CA 1.058 57.194 56.287 -0.251 0.000 0.948 336 K CB -0.073 32.377 32.500 -0.084 0.000 0.762 336 K HN 0.377 nan 8.250 nan 0.000 0.472 337 L N -0.679 120.477 121.223 -0.112 0.000 2.286 337 L HA 0.015 4.344 4.340 -0.019 0.000 0.203 337 L C 1.969 178.822 176.870 -0.028 0.000 1.068 337 L CA 0.903 55.709 54.840 -0.057 0.000 0.811 337 L CB -0.457 41.592 42.059 -0.017 0.000 0.989 337 L HN 0.190 nan 8.230 nan 0.000 0.467 338 Y N 1.096 121.332 120.300 -0.108 0.000 2.286 338 Y HA -0.191 4.346 4.550 -0.021 0.000 0.293 338 Y C 2.389 178.223 175.900 -0.109 0.000 1.124 338 Y CA 1.609 59.662 58.100 -0.078 0.000 1.178 338 Y CB -0.048 38.393 38.460 -0.031 0.000 1.010 338 Y HN 0.183 nan 8.280 nan 0.000 0.536 339 K N 0.271 120.298 120.400 -0.622 0.000 2.360 339 K HA -0.213 4.095 4.320 -0.019 0.000 0.201 339 K C 1.784 178.130 176.600 -0.423 0.000 1.046 339 K CA 1.899 57.789 56.287 -0.661 0.000 0.945 339 K CB -0.245 31.854 32.500 -0.669 0.000 0.750 339 K HN 0.471 nan 8.250 nan 0.000 0.464 340 Q N 0.234 119.849 119.800 -0.308 0.000 2.356 340 Q HA 0.092 4.421 4.340 -0.019 0.000 0.205 340 Q C -0.159 175.750 176.000 -0.151 0.000 0.901 340 Q CA 0.409 56.096 55.803 -0.194 0.000 0.938 340 Q CB 0.494 29.147 28.738 -0.143 0.000 1.081 340 Q HN 0.617 nan 8.270 nan 0.000 0.517 341 G N 1.119 109.814 108.800 -0.175 0.000 2.368 341 G HA2 -0.220 3.728 3.960 -0.019 0.000 0.290 341 G HA3 -0.220 3.728 3.960 -0.019 0.000 0.290 341 G C -0.007 174.880 174.900 -0.021 0.000 1.098 341 G CA 0.211 45.257 45.100 -0.090 0.000 1.073 341 G HN 0.344 nan 8.290 nan 0.000 0.511 342 L N -0.809 120.419 121.223 0.009 0.000 2.766 342 L HA 0.477 4.806 4.340 -0.019 0.000 0.241 342 L C 1.215 178.113 176.870 0.046 0.000 1.080 342 L CA 0.596 55.447 54.840 0.018 0.000 0.909 342 L CB 0.329 42.388 42.059 -0.000 0.000 1.277 342 L HN 0.598 nan 8.230 nan 0.000 0.510 343 I N -3.221 117.403 120.570 0.089 0.000 2.608 343 I HA 0.576 4.735 4.170 -0.019 0.000 0.295 343 I C 0.033 176.226 176.117 0.127 0.000 1.049 343 I CA -0.726 60.626 61.300 0.086 0.000 1.063 343 I CB 1.875 39.914 38.000 0.065 0.000 1.248 343 I HN -0.094 nan 8.210 nan 0.000 0.424 344 T N 1.696 116.277 114.554 0.045 0.000 2.898 344 T HA 0.198 4.536 4.350 -0.019 0.000 0.301 344 T C 0.818 175.413 174.700 -0.175 0.000 1.049 344 T CA -0.617 61.478 62.100 -0.009 0.000 1.095 344 T CB 1.496 70.355 68.868 -0.016 0.000 0.976 344 T HN 0.750 nan 8.240 nan 0.000 0.539 345 L N 0.085 121.090 121.223 -0.364 0.000 2.551 345 L HA 0.032 4.361 4.340 -0.019 0.000 0.230 345 L C 2.040 178.754 176.870 -0.259 0.000 1.163 345 L CA 1.630 56.136 54.840 -0.557 0.000 0.826 345 L CB -0.345 41.404 42.059 -0.517 0.000 0.943 345 L HN 0.811 nan 8.230 nan 0.000 0.452 346 E N -1.639 118.470 120.200 -0.153 0.000 2.485 346 E HA -0.009 4.330 4.350 -0.019 0.000 0.213 346 E C 1.416 177.981 176.600 -0.059 0.000 0.923 346 E CA 0.259 56.606 56.400 -0.088 0.000 1.054 346 E CB 0.202 29.866 29.700 -0.060 0.000 1.077 346 E HN 0.376 nan 8.360 nan 0.000 0.509 347 D N 0.204 120.572 120.400 -0.054 0.000 2.213 347 D HA 0.090 4.718 4.640 -0.019 0.000 0.205 347 D C 0.647 176.930 176.300 -0.027 0.000 0.961 347 D CA 0.692 54.675 54.000 -0.030 0.000 0.853 347 D CB 0.168 40.959 40.800 -0.015 0.000 0.967 347 D HN 0.201 nan 8.370 nan 0.000 0.496 351 A N 0.914 123.737 122.820 0.005 0.000 2.081 351 A HA 0.192 4.501 4.320 -0.019 0.000 0.214 351 A C 1.217 178.814 177.584 0.021 0.000 1.158 351 A CA 0.748 52.794 52.037 0.015 0.000 0.724 351 A CB 0.115 19.125 19.000 0.017 0.000 0.826 351 A HN 0.102 nan 8.150 nan 0.000 0.463 352 S N 0.773 116.483 115.700 0.017 0.000 2.498 352 S HA 0.282 4.740 4.470 -0.019 0.000 0.281 352 S C -0.988 173.630 174.600 0.030 0.000 1.265 352 S CA -1.186 57.029 58.200 0.025 0.000 1.071 352 S CB 0.501 63.714 63.200 0.021 0.000 0.894 352 S HN 0.201 nan 8.310 nan 0.000 0.491 353 P HA -0.128 nan 4.420 nan 0.000 0.214 353 P C -0.176 177.143 177.300 0.031 0.000 1.172 353 P CA 1.321 64.450 63.100 0.047 0.000 0.925 353 P CB 0.056 31.804 31.700 0.080 0.000 0.793 354 D N -2.596 117.827 120.400 0.038 0.000 2.414 354 D HA 0.182 4.810 4.640 -0.019 0.000 0.232 354 D C -1.817 174.492 176.300 0.015 0.000 1.070 354 D CA -2.362 51.649 54.000 0.017 0.000 0.839 354 D CB 0.784 41.589 40.800 0.008 0.000 1.079 354 D HN -0.109 nan 8.370 nan 0.000 0.521 355 P HA -0.162 nan 4.420 nan 0.000 0.216 355 P C 1.168 178.467 177.300 -0.002 0.000 1.150 355 P CA 1.066 64.166 63.100 -0.001 0.000 0.843 355 P CB 0.378 32.074 31.700 -0.007 0.000 0.787 356 K N -0.185 120.213 120.400 -0.004 0.000 2.044 356 K HA -0.209 4.100 4.320 -0.019 0.000 0.210 356 K C 1.934 178.533 176.600 -0.002 0.000 1.049 356 K CA 1.464 57.748 56.287 -0.006 0.000 0.927 356 K CB -0.341 32.151 32.500 -0.013 0.000 0.713 356 K HN 0.174 nan 8.250 nan 0.000 0.443 357 E N 0.098 120.304 120.200 0.010 0.000 2.512 357 E HA -0.051 4.287 4.350 -0.019 0.000 0.195 357 E C -0.128 176.472 176.600 -0.001 0.000 1.083 357 E CA -0.021 56.389 56.400 0.017 0.000 0.873 357 E CB 0.300 30.035 29.700 0.058 0.000 0.897 357 E HN -0.011 nan 8.360 nan 0.000 0.514 358 L N -0.994 120.228 121.223 -0.002 0.000 2.311 358 L HA 0.169 4.497 4.340 -0.019 0.000 0.245 358 L C 0.676 177.544 176.870 -0.005 0.000 1.181 358 L CA 0.251 55.087 54.840 -0.006 0.000 1.167 358 L CB 1.122 43.199 42.059 0.031 0.000 1.646 358 L HN 0.108 nan 8.230 nan 0.000 0.491 359 E N -0.031 120.180 120.200 0.017 0.000 5.016 359 E HA -0.367 3.971 4.350 -0.019 0.000 0.207 359 E C 0.547 177.155 176.600 0.012 0.000 0.988 359 E CA 1.660 58.073 56.400 0.021 0.000 1.638 359 E CB -0.921 28.780 29.700 0.002 0.000 1.784 359 E HN 0.549 nan 8.360 nan 0.000 0.368 360 R N 0.000 120.492 120.500 -0.013 0.000 2.786 360 R HA 0.000 4.328 4.340 -0.019 0.000 0.208 360 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 360 R CB 0.000 30.276 30.300 -0.040 0.000 0.687 360 R HN 0.000 nan 8.270 nan 0.000 0.535