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 1pz7_1_A DATA FIRST_RESID 7 DATA SEQUENCE KAAGDAEAIA FDGRTYMEYH NAVTKSXXXX XXXAEPSEKA LQSNHFELSI DATA SEQUENCE KTEATQGLIL WSGKGLERSD YIALAIVDGF VQMMYDLGSK PVVLRSTVPI DATA SEQUENCE NTNHWTHIKA YRVQREGSLQ VGNEAPITGS SPLGATQLDT DGALWLGGME DATA SEQUENCE RLSVAHKLPK AYSTGFIGcI RDVIVDRQEL HLVEDALNNP TILHc 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.615 176.600 0.025 0.000 0.988 7 K CA 0.000 56.386 56.287 0.164 0.000 0.838 7 K CB 0.000 32.590 32.500 0.149 0.000 1.064 8 A N 0.790 123.561 122.820 -0.080 0.000 3.125 8 A HA 0.444 4.758 4.320 -0.010 0.000 0.272 8 A C 0.577 177.972 177.584 -0.315 0.000 1.976 8 A CA 0.719 52.574 52.037 -0.302 0.000 1.502 8 A CB -1.778 16.793 19.000 -0.715 0.000 0.959 8 A HN 1.238 nan 8.150 nan 0.000 0.608 9 A N 0.307 123.043 122.820 -0.140 0.000 2.455 9 A HA 0.535 4.848 4.320 -0.010 0.000 0.233 9 A C 0.497 178.052 177.584 -0.049 0.000 0.968 9 A CA 0.441 52.421 52.037 -0.094 0.000 1.189 9 A CB -0.205 18.754 19.000 -0.069 0.000 1.175 9 A HN 1.892 nan 8.150 nan 0.000 0.451 10 G N 0.114 108.885 108.800 -0.047 0.000 3.288 10 G HA2 0.496 4.450 3.960 -0.010 0.000 0.285 10 G HA3 0.496 4.450 3.960 -0.010 0.000 0.285 10 G C -0.371 174.503 174.900 -0.044 0.000 3.680 10 G CA 0.507 45.586 45.100 -0.035 0.000 0.508 10 G HN 0.123 nan 8.290 nan 0.000 0.300 11 D N -0.065 120.306 120.400 -0.047 0.000 4.712 11 D HA -0.188 4.445 4.640 -0.010 0.000 0.152 11 D C 1.436 177.699 176.300 -0.062 0.000 0.671 11 D CA 2.228 56.196 54.000 -0.053 0.000 1.339 11 D CB -1.329 39.437 40.800 -0.057 0.000 0.833 11 D HN 1.593 nan 8.370 nan 0.000 0.540 12 A N 1.514 124.282 122.820 -0.087 0.000 2.451 12 A HA 0.363 4.677 4.320 -0.010 0.000 0.266 12 A C 0.282 177.824 177.584 -0.069 0.000 1.119 12 A CA 0.445 52.422 52.037 -0.100 0.000 0.786 12 A CB 0.187 19.074 19.000 -0.189 0.000 1.061 12 A HN 0.306 nan 8.150 nan 0.000 0.503 13 E N 2.596 122.781 120.200 -0.026 0.000 2.104 13 E HA 0.427 4.770 4.350 -0.010 0.000 0.278 13 E C -0.010 176.646 176.600 0.093 0.000 1.127 13 E CA -0.167 56.244 56.400 0.019 0.000 0.897 13 E CB 0.355 30.078 29.700 0.038 0.000 1.043 13 E HN 0.693 nan 8.360 nan 0.000 0.410 14 A N 6.274 129.182 122.820 0.146 0.000 2.276 14 A HA 0.436 4.750 4.320 -0.010 0.000 0.316 14 A C -0.614 177.191 177.584 0.369 0.000 1.229 14 A CA -0.764 51.448 52.037 0.292 0.000 0.851 14 A CB 0.531 19.776 19.000 0.408 0.000 1.165 14 A HN 0.609 nan 8.150 nan 0.000 0.513 15 I N 1.952 122.758 120.570 0.393 0.000 2.392 15 I HA 0.498 4.662 4.170 -0.010 0.000 0.295 15 I C 0.771 177.069 176.117 0.303 0.000 0.985 15 I CA -0.345 61.125 61.300 0.284 0.000 1.221 15 I CB 1.267 39.389 38.000 0.203 0.000 1.366 15 I HN 0.709 nan 8.210 nan 0.000 0.467 16 A N 6.529 129.404 122.820 0.091 0.000 2.306 16 A HA 0.758 5.072 4.320 -0.010 0.000 0.314 16 A C -1.070 176.451 177.584 -0.104 0.000 1.164 16 A CA -0.273 51.835 52.037 0.118 0.000 0.822 16 A CB 0.351 19.387 19.000 0.060 0.000 1.130 16 A HN 0.493 nan 8.150 nan 0.000 0.496 17 F N 1.162 121.169 119.950 0.095 0.000 2.493 17 F HA 0.307 4.827 4.527 -0.011 0.000 0.329 17 F C 0.494 176.280 175.800 -0.023 0.000 1.126 17 F CA -0.559 57.499 58.000 0.097 0.000 0.937 17 F CB 2.320 41.477 39.000 0.263 0.000 1.146 17 F HN 0.703 nan 8.300 nan 0.000 0.442 18 D N 0.419 120.886 120.400 0.111 0.000 2.363 18 D HA 0.259 4.893 4.640 -0.010 0.000 0.214 18 D C 1.525 177.847 176.300 0.038 0.000 1.093 18 D CA 0.566 54.587 54.000 0.036 0.000 0.837 18 D CB 0.671 41.478 40.800 0.011 0.000 0.948 18 D HN 0.751 nan 8.370 nan 0.000 0.507 19 G N 0.910 109.765 108.800 0.092 0.000 2.284 19 G HA2 -0.298 3.656 3.960 -0.010 0.000 0.216 19 G HA3 -0.298 3.656 3.960 -0.010 0.000 0.216 19 G C 1.339 176.304 174.900 0.109 0.000 1.009 19 G CA 0.010 45.154 45.100 0.072 0.000 0.625 19 G HN 0.383 nan 8.290 nan 0.000 0.501 20 R N 0.387 120.966 120.500 0.132 0.000 2.404 20 R HA 0.239 4.573 4.340 -0.010 0.000 0.237 20 R C 0.174 176.651 176.300 0.295 0.000 0.907 20 R CA 0.596 56.797 56.100 0.168 0.000 1.063 20 R CB 0.525 30.891 30.300 0.110 0.000 1.134 20 R HN 0.315 nan 8.270 nan 0.000 0.529 21 T N 2.255 116.975 114.554 0.277 0.000 2.814 21 T HA 0.194 4.538 4.350 -0.010 0.000 0.297 21 T C -0.726 174.312 174.700 0.562 0.000 0.956 21 T CA 0.203 62.467 62.100 0.273 0.000 1.123 21 T CB 0.267 69.191 68.868 0.093 0.000 0.902 21 T HN 0.178 nan 8.240 nan 0.000 0.528 22 Y N 0.929 121.403 120.300 0.290 0.000 2.482 22 Y HA 0.748 5.293 4.550 -0.008 0.000 0.334 22 Y C -1.490 174.658 175.900 0.412 0.000 1.091 22 Y CA -1.961 56.396 58.100 0.428 0.000 1.027 22 Y CB 0.847 39.509 38.460 0.336 0.000 1.306 22 Y HN 0.355 nan 8.280 nan 0.000 0.446 23 M N 3.286 123.157 119.600 0.452 0.000 2.364 23 M HA 0.395 4.869 4.480 -0.010 0.000 0.334 23 M C -0.586 175.661 176.300 -0.089 0.000 1.107 23 M CA -0.467 54.875 55.300 0.070 0.000 0.988 23 M CB 2.014 34.646 32.600 0.054 0.000 1.673 23 M HN 0.779 nan 8.290 nan 0.000 0.441 24 E N 1.997 121.814 120.200 -0.638 0.000 2.191 24 E HA 0.494 4.838 4.350 -0.010 0.000 0.278 24 E C -1.735 174.307 176.600 -0.930 0.000 0.972 24 E CA -0.313 55.414 56.400 -1.123 0.000 0.804 24 E CB 1.027 29.820 29.700 -1.511 0.000 1.110 24 E HN 0.603 nan 8.360 nan 0.000 0.394 25 Y N 1.201 121.294 120.300 -0.345 0.000 2.634 25 Y HA 0.356 4.899 4.550 -0.012 0.000 0.340 25 Y C -0.198 175.655 175.900 -0.079 0.000 1.058 25 Y CA -1.008 57.012 58.100 -0.133 0.000 1.081 25 Y CB 1.666 40.096 38.460 -0.049 0.000 1.295 25 Y HN 0.522 nan 8.280 nan 0.000 0.487 26 H N 1.238 120.351 119.070 0.071 0.000 2.600 26 H HA 0.230 4.780 4.556 -0.010 0.000 0.357 26 H C -0.880 174.479 175.328 0.050 0.000 1.106 26 H CA -1.098 54.970 56.048 0.034 0.000 1.193 26 H CB 1.553 31.317 29.762 0.004 0.000 1.594 26 H HN 0.898 nan 8.280 nan 0.000 0.526 27 N N 2.766 121.250 118.700 -0.360 0.000 2.453 27 N HA 0.055 4.789 4.740 -0.010 0.000 0.302 27 N C 0.246 175.785 175.510 0.048 0.000 1.241 27 N CA 0.508 53.459 53.050 -0.164 0.000 1.129 27 N CB 0.239 38.593 38.487 -0.221 0.000 1.482 27 N HN 0.477 nan 8.380 nan 0.000 0.494 28 A N 1.843 124.753 122.820 0.149 0.000 2.345 28 A HA 0.243 4.557 4.320 -0.010 0.000 0.225 28 A C 0.122 177.743 177.584 0.061 0.000 1.243 28 A CA -0.283 51.856 52.037 0.170 0.000 0.875 28 A CB 0.381 19.472 19.000 0.152 0.000 0.929 28 A HN 0.396 nan 8.150 nan 0.000 0.502 29 V N -0.631 119.294 119.914 0.019 0.000 2.604 29 V HA 0.441 4.555 4.120 -0.010 0.000 0.305 29 V C 0.474 176.559 176.094 -0.015 0.000 1.043 29 V CA -0.443 61.851 62.300 -0.011 0.000 0.888 29 V CB 1.639 33.436 31.823 -0.043 0.000 0.995 29 V HN 0.301 nan 8.190 nan 0.000 0.429 30 T N 1.681 116.226 114.554 -0.015 0.000 2.920 30 T HA 0.281 4.625 4.350 -0.010 0.000 0.292 30 T C 0.842 175.522 174.700 -0.033 0.000 1.093 30 T CA -0.580 61.510 62.100 -0.017 0.000 0.944 30 T CB 0.356 69.221 68.868 -0.006 0.000 1.605 30 T HN 0.721 nan 8.240 nan 0.000 0.590 31 K N 0.837 121.219 120.400 -0.030 0.000 2.677 31 K HA -0.166 4.148 4.320 -0.010 0.000 0.230 31 K C 0.767 177.332 176.600 -0.058 0.000 0.890 31 K CA 0.633 56.896 56.287 -0.039 0.000 0.681 31 K CB -1.835 30.644 32.500 -0.035 0.000 1.237 31 K HN 0.690 nan 8.250 nan 0.000 0.473 41 E N -1.031 119.184 120.200 0.025 0.000 3.770 41 E HA -0.184 4.160 4.350 -0.010 0.000 0.180 41 E C -1.552 175.066 176.600 0.029 0.000 1.064 41 E CA 1.320 57.733 56.400 0.021 0.000 2.480 41 E CB -1.962 27.748 29.700 0.017 0.000 1.675 41 E HN 0.757 nan 8.360 nan 0.000 0.495 42 P HA 0.471 nan 4.420 nan 0.000 0.282 42 P C 0.545 177.876 177.300 0.051 0.000 1.273 42 P CA 1.180 64.306 63.100 0.043 0.000 0.768 42 P CB 0.189 31.911 31.700 0.036 0.000 1.989 43 S N -0.509 115.219 115.700 0.046 0.000 4.112 43 S HA -0.253 4.211 4.470 -0.010 0.000 0.602 43 S C 0.268 174.900 174.600 0.054 0.000 1.939 43 S CA 1.820 60.047 58.200 0.045 0.000 4.230 43 S CB -1.529 61.693 63.200 0.036 0.000 0.245 43 S HN 1.028 nan 8.310 nan 0.000 0.530 44 E N -0.348 119.882 120.200 0.049 0.000 2.427 44 E HA 0.536 4.880 4.350 -0.010 0.000 0.275 44 E C -2.094 174.530 176.600 0.039 0.000 1.115 44 E CA -0.875 55.556 56.400 0.050 0.000 0.876 44 E CB 0.706 30.435 29.700 0.048 0.000 1.509 44 E HN 0.388 nan 8.360 nan 0.000 0.453 45 K N 0.165 120.584 120.400 0.032 0.000 2.371 45 K HA 0.654 4.968 4.320 -0.010 0.000 0.251 45 K C -1.429 175.178 176.600 0.011 0.000 0.934 45 K CA -0.696 55.602 56.287 0.017 0.000 0.798 45 K CB 2.028 34.532 32.500 0.007 0.000 1.204 45 K HN 0.461 nan 8.250 nan 0.000 0.427 46 A N 4.160 126.982 122.820 0.003 0.000 2.654 46 A HA 0.403 4.716 4.320 -0.010 0.000 0.345 46 A C -0.249 177.326 177.584 -0.015 0.000 1.368 46 A CA -0.627 51.408 52.037 -0.003 0.000 0.895 46 A CB -0.274 18.726 19.000 -0.001 0.000 1.143 46 A HN 0.596 nan 8.150 nan 0.000 0.490 47 L N 1.897 123.106 121.223 -0.024 0.000 2.360 47 L HA 0.130 4.464 4.340 -0.010 0.000 0.276 47 L C 1.219 178.060 176.870 -0.049 0.000 1.121 47 L CA -0.595 54.222 54.840 -0.038 0.000 0.845 47 L CB 0.938 42.968 42.059 -0.048 0.000 1.143 47 L HN 0.669 nan 8.230 nan 0.000 0.452 48 Q N 1.548 121.322 119.800 -0.043 0.000 2.230 48 Q HA -0.011 4.323 4.340 -0.010 0.000 0.202 48 Q C 0.612 176.576 176.000 -0.060 0.000 0.963 48 Q CA 0.676 56.453 55.803 -0.043 0.000 0.866 48 Q CB 0.310 29.031 28.738 -0.029 0.000 0.931 48 Q HN 0.831 nan 8.270 nan 0.000 0.452 49 S N -0.473 115.190 115.700 -0.062 0.000 2.638 49 S HA 0.624 5.088 4.470 -0.010 0.000 0.274 49 S C -0.787 173.744 174.600 -0.114 0.000 1.157 49 S CA -1.007 57.149 58.200 -0.074 0.000 0.826 49 S CB 2.192 65.414 63.200 0.038 0.000 1.139 49 S HN 0.048 nan 8.310 nan 0.000 0.474 50 N N 0.234 118.807 118.700 -0.210 0.000 2.264 50 N HA 0.436 5.170 4.740 -0.010 0.000 0.288 50 N C -2.131 173.062 175.510 -0.528 0.000 1.094 50 N CA -0.369 52.462 53.050 -0.365 0.000 0.817 50 N CB 1.877 40.129 38.487 -0.392 0.000 1.604 50 N HN 0.741 nan 8.380 nan 0.000 0.473 51 H N 0.598 119.277 119.070 -0.652 0.000 2.782 51 H HA 0.522 5.072 4.556 -0.010 0.000 0.347 51 H C -1.192 173.751 175.328 -0.643 0.000 1.038 51 H CA -0.181 55.604 56.048 -0.439 0.000 1.255 51 H CB 0.964 30.581 29.762 -0.243 0.000 1.623 51 H HN 0.336 nan 8.280 nan 0.000 0.525 52 F N 1.046 121.050 119.950 0.089 0.000 2.540 52 F HA 0.479 5.002 4.527 -0.006 0.000 0.317 52 F C -0.009 175.803 175.800 0.019 0.000 1.104 52 F CA -0.680 57.339 58.000 0.030 0.000 0.913 52 F CB 2.053 41.046 39.000 -0.011 0.000 1.170 52 F HN 0.372 nan 8.300 nan 0.000 0.450 53 E N 4.037 124.343 120.200 0.176 0.000 2.331 53 E HA 0.819 5.162 4.350 -0.010 0.000 0.275 53 E C -1.413 175.199 176.600 0.020 0.000 0.895 53 E CA -0.908 55.522 56.400 0.049 0.000 0.753 53 E CB 3.346 33.112 29.700 0.110 0.000 1.216 53 E HN 0.673 nan 8.360 nan 0.000 0.434 54 L N -1.917 119.247 121.223 -0.099 0.000 2.940 54 L HA 0.678 5.011 4.340 -0.010 0.000 0.270 54 L C -1.291 175.584 176.870 0.008 0.000 1.030 54 L CA -0.891 53.945 54.840 -0.007 0.000 0.928 54 L CB 2.076 44.129 42.059 -0.010 0.000 1.506 54 L HN 0.321 nan 8.230 nan 0.000 0.405 55 S N 1.307 117.100 115.700 0.155 0.000 2.500 55 S HA 0.884 5.348 4.470 -0.010 0.000 0.301 55 S C -0.615 174.258 174.600 0.455 0.000 1.092 55 S CA -0.587 57.794 58.200 0.301 0.000 1.030 55 S CB 1.639 65.024 63.200 0.308 0.000 1.031 55 S HN 0.741 nan 8.310 nan 0.000 0.483 56 I N -0.127 120.698 120.570 0.425 0.000 2.934 56 I HA 0.759 4.923 4.170 -0.010 0.000 0.306 56 I C -1.164 174.983 176.117 0.050 0.000 1.110 56 I CA -0.955 60.520 61.300 0.291 0.000 1.019 56 I CB 2.221 40.249 38.000 0.046 0.000 1.227 56 I HN 0.477 nan 8.210 nan 0.000 0.434 57 K N 2.461 122.693 120.400 -0.280 0.000 2.541 57 K HA 0.651 4.965 4.320 -0.010 0.000 0.250 57 K C -1.438 175.031 176.600 -0.217 0.000 0.950 57 K CA -0.192 55.778 56.287 -0.529 0.000 0.805 57 K CB 2.101 33.755 32.500 -1.410 0.000 1.166 57 K HN 0.957 nan 8.250 nan 0.000 0.430 58 T N 1.751 116.215 114.554 -0.151 0.000 2.830 58 T HA 0.242 4.586 4.350 -0.010 0.000 0.322 58 T C -0.787 173.826 174.700 -0.145 0.000 1.501 58 T CA -0.452 61.571 62.100 -0.128 0.000 1.036 58 T CB 1.599 70.487 68.868 0.034 0.000 1.379 58 T HN 0.699 nan 8.240 nan 0.000 0.493 59 E N 0.596 120.700 120.200 -0.159 0.000 2.526 59 E HA 0.403 4.747 4.350 -0.010 0.000 0.208 59 E C 0.451 176.975 176.600 -0.126 0.000 0.997 59 E CA -0.338 55.977 56.400 -0.141 0.000 0.961 59 E CB 0.883 30.505 29.700 -0.130 0.000 1.030 59 E HN 0.675 nan 8.360 nan 0.000 0.483 60 A N 1.347 124.090 122.820 -0.128 0.000 2.440 60 A HA 0.152 4.466 4.320 -0.010 0.000 0.251 60 A C 1.222 178.762 177.584 -0.073 0.000 1.089 60 A CA 0.096 52.073 52.037 -0.100 0.000 0.779 60 A CB 0.173 19.110 19.000 -0.105 0.000 1.022 60 A HN 0.194 nan 8.150 nan 0.000 0.492 61 T N -0.763 113.749 114.554 -0.070 0.000 3.040 61 T HA 0.242 4.586 4.350 -0.010 0.000 0.250 61 T C 0.253 174.928 174.700 -0.042 0.000 1.058 61 T CA 0.118 62.177 62.100 -0.069 0.000 0.988 61 T CB 0.098 68.925 68.868 -0.067 0.000 0.993 61 T HN 0.632 nan 8.240 nan 0.000 0.519 62 Q N 0.500 120.281 119.800 -0.032 0.000 2.289 62 Q HA 0.665 4.999 4.340 -0.010 0.000 0.270 62 Q C -0.688 175.303 176.000 -0.015 0.000 1.038 62 Q CA -0.689 55.096 55.803 -0.029 0.000 0.812 62 Q CB 2.308 31.032 28.738 -0.024 0.000 1.300 62 Q HN 0.476 nan 8.270 nan 0.000 0.427 63 G N 1.039 109.821 108.800 -0.030 0.000 2.405 63 G HA2 0.299 4.253 3.960 -0.010 0.000 0.303 63 G HA3 0.299 4.253 3.960 -0.010 0.000 0.303 63 G C -2.126 172.745 174.900 -0.049 0.000 1.644 63 G CA -0.845 44.269 45.100 0.024 0.000 0.899 63 G HN 0.343 nan 8.290 nan 0.000 0.667 64 L N 2.542 123.740 121.223 -0.041 0.000 2.313 64 L HA 0.580 4.914 4.340 -0.010 0.000 0.282 64 L C 0.976 177.798 176.870 -0.081 0.000 1.092 64 L CA -0.266 54.526 54.840 -0.080 0.000 0.831 64 L CB 0.435 42.493 42.059 -0.002 0.000 1.159 64 L HN 0.565 nan 8.230 nan 0.000 0.442 65 I N 4.593 125.049 120.570 -0.191 0.000 2.385 65 I HA 0.090 4.253 4.170 -0.010 0.000 0.244 65 I C 0.267 176.256 176.117 -0.213 0.000 1.089 65 I CA 0.498 61.577 61.300 -0.370 0.000 1.410 65 I CB 0.135 37.882 38.000 -0.421 0.000 1.117 65 I HN 0.513 nan 8.210 nan 0.000 0.429 66 L N -0.231 120.932 121.223 -0.101 0.000 2.505 66 L HA 0.379 4.713 4.340 -0.010 0.000 0.259 66 L C -2.332 174.608 176.870 0.116 0.000 0.952 66 L CA -0.615 54.206 54.840 -0.032 0.000 0.840 66 L CB 2.694 44.600 42.059 -0.255 0.000 1.358 66 L HN 0.125 nan 8.230 nan 0.000 0.409 67 W N 4.521 125.862 121.300 0.068 0.000 2.830 67 W HA 0.524 5.175 4.660 -0.016 0.000 0.335 67 W C -1.664 174.977 176.519 0.203 0.000 1.043 67 W CA -0.571 56.858 57.345 0.140 0.000 1.239 67 W CB 2.125 31.687 29.460 0.169 0.000 1.378 67 W HN 0.583 nan 8.180 nan 0.000 0.456 68 S N 4.360 120.093 115.700 0.056 0.000 2.474 68 S HA 0.867 5.331 4.470 -0.010 0.000 0.321 68 S C -0.212 174.483 174.600 0.158 0.000 1.080 68 S CA 0.412 58.728 58.200 0.194 0.000 1.106 68 S CB 0.723 64.060 63.200 0.229 0.000 0.984 68 S HN 0.984 nan 8.310 nan 0.000 0.464 69 G N 3.369 112.382 108.800 0.354 0.000 2.339 69 G HA2 0.122 4.076 3.960 -0.010 0.000 0.302 69 G HA3 0.122 4.076 3.960 -0.010 0.000 0.302 69 G C -0.187 174.972 174.900 0.431 0.000 1.425 69 G CA -0.442 44.874 45.100 0.359 0.000 0.899 69 G HN 0.608 nan 8.290 nan 0.000 0.619 70 K N -0.487 120.110 120.400 0.327 0.000 2.209 70 K HA 0.197 4.511 4.320 -0.010 0.000 0.204 70 K C 1.788 178.558 176.600 0.282 0.000 1.048 70 K CA 1.927 58.377 56.287 0.272 0.000 0.940 70 K CB -0.375 32.241 32.500 0.193 0.000 0.729 70 K HN 2.147 nan 8.250 nan 0.000 0.451 71 G N 0.285 109.278 108.800 0.322 0.000 2.136 71 G HA2 -0.235 3.719 3.960 -0.010 0.000 0.242 71 G HA3 -0.235 3.719 3.960 -0.010 0.000 0.242 71 G C -0.121 174.798 174.900 0.033 0.000 0.989 71 G CA 0.306 45.486 45.100 0.134 0.000 0.682 71 G HN 0.195 nan 8.290 nan 0.000 0.522 72 L N -0.397 120.883 121.223 0.095 0.000 2.387 72 L HA 0.455 4.789 4.340 -0.010 0.000 0.266 72 L C 1.810 178.706 176.870 0.044 0.000 1.059 72 L CA -0.846 54.021 54.840 0.045 0.000 0.801 72 L CB 0.676 42.774 42.059 0.064 0.000 1.223 72 L HN 0.133 nan 8.230 nan 0.000 0.456 73 E N 0.705 120.906 120.200 0.002 0.000 2.118 73 E HA -0.242 4.102 4.350 -0.010 0.000 0.195 73 E C 1.772 178.407 176.600 0.059 0.000 0.992 73 E CA 1.518 57.919 56.400 0.001 0.000 0.804 73 E CB 0.010 29.697 29.700 -0.023 0.000 0.741 73 E HN 0.493 nan 8.360 nan 0.000 0.458 74 R N 0.441 120.982 120.500 0.069 0.000 2.299 74 R HA 0.136 4.470 4.340 -0.010 0.000 0.197 74 R C 0.592 176.967 176.300 0.125 0.000 0.971 74 R CA 0.096 56.247 56.100 0.085 0.000 1.030 74 R CB 0.203 30.541 30.300 0.063 0.000 0.932 74 R HN -0.178 nan 8.270 nan 0.000 0.477 75 S N 1.722 117.521 115.700 0.164 0.000 2.576 75 S HA 0.062 4.525 4.470 -0.010 0.000 0.276 75 S C -0.425 174.344 174.600 0.282 0.000 1.339 75 S CA -0.495 57.830 58.200 0.208 0.000 1.039 75 S CB 0.875 64.222 63.200 0.245 0.000 0.902 75 S HN 0.193 nan 8.310 nan 0.000 0.516 76 D N 1.122 121.634 120.400 0.187 0.000 2.361 76 D HA 0.412 5.046 4.640 -0.010 0.000 0.239 76 D C -0.253 176.166 176.300 0.198 0.000 1.200 76 D CA 0.489 54.548 54.000 0.098 0.000 0.915 76 D CB 0.262 41.073 40.800 0.018 0.000 1.170 76 D HN 0.584 nan 8.370 nan 0.000 0.444 77 Y N -1.823 118.454 120.300 -0.040 0.000 2.641 77 Y HA 0.610 5.155 4.550 -0.009 0.000 0.333 77 Y C -1.670 174.073 175.900 -0.261 0.000 1.174 77 Y CA -1.292 56.662 58.100 -0.243 0.000 1.057 77 Y CB 1.063 39.190 38.460 -0.556 0.000 1.322 77 Y HN 0.295 nan 8.280 nan 0.000 0.457 78 I N 2.183 122.632 120.570 -0.203 0.000 2.569 78 I HA 0.927 5.091 4.170 -0.010 0.000 0.290 78 I C -1.483 174.503 176.117 -0.218 0.000 1.088 78 I CA -0.788 60.455 61.300 -0.095 0.000 1.047 78 I CB 1.635 39.649 38.000 0.023 0.000 1.237 78 I HN 1.098 nan 8.210 nan 0.000 0.421 79 A N 7.567 130.308 122.820 -0.130 0.000 2.539 79 A HA 0.824 5.137 4.320 -0.010 0.000 0.296 79 A C -1.922 175.657 177.584 -0.008 0.000 1.073 79 A CA -0.602 51.364 52.037 -0.119 0.000 0.700 79 A CB 1.725 20.687 19.000 -0.064 0.000 1.296 79 A HN 0.648 nan 8.150 nan 0.000 0.405 80 L N 0.930 122.108 121.223 -0.075 0.000 2.346 80 L HA 0.836 5.170 4.340 -0.010 0.000 0.276 80 L C 0.208 177.014 176.870 -0.107 0.000 1.006 80 L CA -0.470 54.317 54.840 -0.088 0.000 0.817 80 L CB 1.886 43.832 42.059 -0.188 0.000 1.272 80 L HN 0.969 nan 8.230 nan 0.000 0.421 81 A N 3.565 126.300 122.820 -0.142 0.000 2.606 81 A HA 0.748 5.062 4.320 -0.010 0.000 0.293 81 A C -1.114 176.362 177.584 -0.179 0.000 1.082 81 A CA -0.528 51.340 52.037 -0.282 0.000 0.685 81 A CB 1.393 19.925 19.000 -0.779 0.000 1.284 81 A HN 0.613 nan 8.150 nan 0.000 0.408 82 I N 1.544 122.027 120.570 -0.146 0.000 2.312 82 I HA 0.408 4.572 4.170 -0.010 0.000 0.291 82 I C -0.818 175.256 176.117 -0.070 0.000 1.031 82 I CA -0.541 60.721 61.300 -0.063 0.000 1.293 82 I CB 1.343 39.333 38.000 -0.017 0.000 1.403 82 I HN 0.259 nan 8.210 nan 0.000 0.484 83 V N 5.589 125.500 119.914 -0.004 0.000 2.443 83 V HA 0.233 4.347 4.120 -0.010 0.000 0.293 83 V C -0.271 175.879 176.094 0.094 0.000 1.021 83 V CA -0.592 61.726 62.300 0.030 0.000 0.848 83 V CB 1.358 33.224 31.823 0.071 0.000 0.998 83 V HN 0.797 nan 8.190 nan 0.000 0.424 84 D N 4.360 124.799 120.400 0.065 0.000 2.708 84 D HA -0.197 4.437 4.640 -0.010 0.000 0.236 84 D C 1.310 177.663 176.300 0.088 0.000 1.146 84 D CA 1.779 55.831 54.000 0.087 0.000 0.662 84 D CB -1.069 39.808 40.800 0.128 0.000 1.059 84 D HN 1.439 nan 8.370 nan 0.000 0.428 85 G N -1.495 107.280 108.800 -0.041 0.000 2.176 85 G HA2 -0.304 3.650 3.960 -0.010 0.000 0.253 85 G HA3 -0.304 3.650 3.960 -0.010 0.000 0.253 85 G C 0.105 174.685 174.900 -0.533 0.000 0.979 85 G CA 0.204 45.138 45.100 -0.278 0.000 0.641 85 G HN 0.416 nan 8.290 nan 0.000 0.530 86 F N -0.213 119.730 119.950 -0.011 0.000 2.565 86 F HA 0.624 5.143 4.527 -0.014 0.000 0.313 86 F C 0.560 176.349 175.800 -0.018 0.000 1.091 86 F CA -1.147 56.847 58.000 -0.009 0.000 0.915 86 F CB 2.154 41.152 39.000 -0.004 0.000 1.208 86 F HN -0.003 nan 8.300 nan 0.000 0.453 87 V N 3.068 123.072 119.914 0.150 0.000 2.637 87 V HA 0.235 4.348 4.120 -0.010 0.000 0.296 87 V C -0.259 175.884 176.094 0.082 0.000 1.046 87 V CA -0.140 62.199 62.300 0.065 0.000 1.066 87 V CB 0.919 32.758 31.823 0.026 0.000 0.968 87 V HN 0.822 nan 8.190 nan 0.000 0.483 88 Q N 4.362 124.193 119.800 0.050 0.000 2.421 88 Q HA 0.759 5.093 4.340 -0.010 0.000 0.280 88 Q C -1.000 175.040 176.000 0.066 0.000 1.085 88 Q CA -0.902 54.938 55.803 0.063 0.000 0.807 88 Q CB 2.591 31.381 28.738 0.088 0.000 1.405 88 Q HN 0.675 nan 8.270 nan 0.000 0.419 89 M N 3.175 122.813 119.600 0.064 0.000 2.404 89 M HA 0.615 5.089 4.480 -0.010 0.000 0.338 89 M C -1.672 174.677 176.300 0.081 0.000 1.150 89 M CA -0.730 54.622 55.300 0.086 0.000 1.016 89 M CB 1.960 34.617 32.600 0.095 0.000 1.672 89 M HN 0.947 nan 8.290 nan 0.000 0.448 90 M N 5.438 125.104 119.600 0.111 0.000 2.386 90 M HA 0.557 5.031 4.480 -0.010 0.000 0.293 90 M C -2.207 174.109 176.300 0.026 0.000 1.120 90 M CA -0.554 54.754 55.300 0.012 0.000 0.909 90 M CB 2.013 34.663 32.600 0.083 0.000 1.661 90 M HN 0.750 nan 8.290 nan 0.000 0.452 91 Y N 0.347 120.533 120.300 -0.190 0.000 2.544 91 Y HA 0.796 5.340 4.550 -0.010 0.000 0.342 91 Y C -1.847 173.735 175.900 -0.530 0.000 1.062 91 Y CA -1.209 56.630 58.100 -0.435 0.000 1.023 91 Y CB 1.275 39.568 38.460 -0.278 0.000 1.308 91 Y HN 0.583 nan 8.280 nan 0.000 0.457 92 D N 2.853 122.826 120.400 -0.712 0.000 2.620 92 D HA 0.366 4.999 4.640 -0.010 0.000 0.252 92 D C -0.529 175.600 176.300 -0.286 0.000 1.207 92 D CA -0.481 53.238 54.000 -0.468 0.000 0.884 92 D CB 1.888 42.384 40.800 -0.506 0.000 1.262 92 D HN 0.817 nan 8.370 nan 0.000 0.552 93 L N 2.444 123.608 121.223 -0.098 0.000 2.640 93 L HA 0.399 4.733 4.340 -0.010 0.000 0.230 93 L C 1.443 178.295 176.870 -0.030 0.000 1.123 93 L CA 0.239 55.049 54.840 -0.049 0.000 0.900 93 L CB 0.452 42.508 42.059 -0.004 0.000 1.146 93 L HN 0.700 nan 8.230 nan 0.000 0.484 94 G N -0.723 108.058 108.800 -0.033 0.000 2.205 94 G HA2 -0.198 3.756 3.960 -0.010 0.000 0.180 94 G HA3 -0.198 3.756 3.960 -0.010 0.000 0.180 94 G C 0.479 175.374 174.900 -0.008 0.000 1.004 94 G CA 0.076 45.171 45.100 -0.008 0.000 0.670 94 G HN 0.187 nan 8.290 nan 0.000 0.496 95 S N 1.061 116.750 115.700 -0.019 0.000 2.941 95 S HA 0.488 4.952 4.470 -0.010 0.000 0.251 95 S C 0.094 174.676 174.600 -0.029 0.000 1.029 95 S CA 0.359 58.549 58.200 -0.017 0.000 1.062 95 S CB 0.541 63.734 63.200 -0.012 0.000 0.977 95 S HN 0.639 nan 8.310 nan 0.000 0.552 96 K N 0.397 120.775 120.400 -0.037 0.000 7.654 96 K HA -0.092 4.222 4.320 -0.010 0.000 0.627 96 K C -3.432 173.110 176.600 -0.096 0.000 2.541 96 K CA -0.376 55.883 56.287 -0.047 0.000 1.972 96 K CB -1.414 31.065 32.500 -0.035 0.000 2.454 96 K HN 0.133 nan 8.250 nan 0.000 0.316 97 P HA 0.363 nan 4.420 nan 0.000 0.276 97 P C -0.885 176.279 177.300 -0.226 0.000 1.252 97 P CA -0.700 62.286 63.100 -0.190 0.000 0.802 97 P CB 0.893 32.534 31.700 -0.098 0.000 1.035 98 V N 1.720 121.404 119.914 -0.383 0.000 2.914 98 V HA 0.545 4.658 4.120 -0.010 0.000 0.314 98 V C -1.155 174.729 176.094 -0.351 0.000 1.084 98 V CA -0.909 61.169 62.300 -0.370 0.000 0.963 98 V CB 2.416 33.954 31.823 -0.475 0.000 1.025 98 V HN 0.154 nan 8.190 nan 0.000 0.432 99 V N 6.406 126.195 119.914 -0.208 0.000 2.540 99 V HA 0.564 4.678 4.120 -0.010 0.000 0.302 99 V C -0.966 175.069 176.094 -0.099 0.000 1.035 99 V CA -0.590 61.636 62.300 -0.123 0.000 0.873 99 V CB 1.628 33.422 31.823 -0.049 0.000 0.992 99 V HN 0.675 nan 8.190 nan 0.000 0.428 100 L N 5.263 126.447 121.223 -0.065 0.000 2.319 100 L HA 0.613 4.947 4.340 -0.010 0.000 0.281 100 L C -0.041 176.819 176.870 -0.016 0.000 1.005 100 L CA -0.071 54.744 54.840 -0.043 0.000 0.828 100 L CB 1.481 43.521 42.059 -0.031 0.000 1.227 100 L HN 0.555 nan 8.230 nan 0.000 0.415 101 R N 1.672 122.155 120.500 -0.028 0.000 2.387 101 R HA 0.568 4.902 4.340 -0.010 0.000 0.314 101 R C -0.146 176.133 176.300 -0.035 0.000 0.958 101 R CA -0.265 55.822 56.100 -0.022 0.000 0.846 101 R CB 1.573 31.842 30.300 -0.051 0.000 1.147 101 R HN 0.681 nan 8.270 nan 0.000 0.447 102 S N 1.088 116.799 115.700 0.019 0.000 2.593 102 S HA 0.014 4.478 4.470 -0.010 0.000 0.269 102 S C 1.117 175.717 174.600 0.001 0.000 1.334 102 S CA 0.083 58.312 58.200 0.048 0.000 1.015 102 S CB 0.990 64.264 63.200 0.124 0.000 0.912 102 S HN 0.736 nan 8.310 nan 0.000 0.541 103 T N 0.351 114.923 114.554 0.031 0.000 3.069 103 T HA 0.287 4.631 4.350 -0.010 0.000 0.252 103 T C -0.026 174.848 174.700 0.289 0.000 1.053 103 T CA -0.285 61.808 62.100 -0.012 0.000 0.964 103 T CB -0.182 68.671 68.868 -0.024 0.000 1.005 103 T HN 0.274 nan 8.240 nan 0.000 0.532 104 V N 3.674 123.805 119.914 0.361 0.000 2.364 104 V HA 0.379 4.493 4.120 -0.010 0.000 0.272 104 V C -2.445 173.761 176.094 0.187 0.000 1.036 104 V CA -2.302 60.161 62.300 0.271 0.000 0.880 104 V CB 1.052 32.966 31.823 0.152 0.000 0.991 104 V HN 0.208 nan 8.190 nan 0.000 0.460 105 P HA 0.077 nan 4.420 nan 0.000 0.262 105 P C 0.494 177.668 177.300 -0.211 0.000 1.199 105 P CA 0.165 63.038 63.100 -0.379 0.000 0.763 105 P CB 0.657 32.210 31.700 -0.245 0.000 0.790 106 I N 3.606 124.026 120.570 -0.250 0.000 3.228 106 I HA -0.020 4.144 4.170 -0.010 0.000 0.279 106 I C 1.022 177.064 176.117 -0.125 0.000 1.221 106 I CA 0.570 61.798 61.300 -0.120 0.000 1.458 106 I CB -0.264 37.690 38.000 -0.077 0.000 1.105 106 I HN 0.220 nan 8.210 nan 0.000 0.445 107 N N 0.182 118.777 118.700 -0.175 0.000 2.652 107 N HA -0.034 4.700 4.740 -0.010 0.000 0.259 107 N C 0.907 176.302 175.510 -0.191 0.000 1.240 107 N CA 0.813 53.766 53.050 -0.161 0.000 0.951 107 N CB -0.934 37.457 38.487 -0.160 0.000 1.281 107 N HN 0.401 nan 8.380 nan 0.000 0.507 108 T N -3.734 110.685 114.554 -0.225 0.000 3.100 108 T HA 0.012 4.356 4.350 -0.010 0.000 0.253 108 T C 0.752 175.138 174.700 -0.524 0.000 1.118 108 T CA -0.262 61.616 62.100 -0.370 0.000 1.058 108 T CB -0.276 68.355 68.868 -0.395 0.000 0.953 108 T HN 0.262 nan 8.240 nan 0.000 0.515 109 N N 1.413 119.928 118.700 -0.309 0.000 2.741 109 N HA -0.182 4.552 4.740 -0.010 0.000 0.250 109 N C -0.961 174.478 175.510 -0.118 0.000 1.115 109 N CA 0.674 53.586 53.050 -0.230 0.000 0.724 109 N CB -2.131 36.253 38.487 -0.172 0.000 1.090 109 N HN 0.856 nan 8.380 nan 0.000 0.558 110 H N -1.897 117.101 119.070 -0.120 0.000 2.572 110 H HA 0.291 4.844 4.556 -0.006 0.000 0.359 110 H C -0.400 174.896 175.328 -0.053 0.000 1.134 110 H CA -1.063 54.944 56.048 -0.069 0.000 1.187 110 H CB 0.581 30.355 29.762 0.020 0.000 1.597 110 H HN 0.114 nan 8.280 nan 0.000 0.524 111 W N 2.269 123.682 121.300 0.187 0.000 2.347 111 W HA 0.082 4.739 4.660 -0.004 0.000 0.333 111 W C -0.112 176.489 176.519 0.137 0.000 1.383 111 W CA 0.370 57.799 57.345 0.140 0.000 1.283 111 W CB 0.473 30.000 29.460 0.112 0.000 1.253 111 W HN 0.360 nan 8.180 nan 0.000 0.563 112 T N 3.024 117.807 114.554 0.382 0.000 2.881 112 T HA 0.107 4.451 4.350 -0.010 0.000 0.290 112 T C -1.116 173.753 174.700 0.281 0.000 1.000 112 T CA -0.717 61.545 62.100 0.269 0.000 0.978 112 T CB 0.944 69.909 68.868 0.162 0.000 0.997 112 T HN 0.225 nan 8.240 nan 0.000 0.443 113 H N 2.254 121.414 119.070 0.151 0.000 2.582 113 H HA 0.633 5.183 4.556 -0.010 0.000 0.345 113 H C -0.655 174.733 175.328 0.100 0.000 1.104 113 H CA -0.397 55.724 56.048 0.121 0.000 1.390 113 H CB 0.377 30.198 29.762 0.098 0.000 1.461 113 H HN 0.475 nan 8.280 nan 0.000 0.551 114 I N 4.515 124.846 120.570 -0.398 0.000 2.466 114 I HA 0.260 4.424 4.170 -0.010 0.000 0.289 114 I C -0.701 175.215 176.117 -0.334 0.000 1.026 114 I CA -0.780 60.378 61.300 -0.236 0.000 1.078 114 I CB 1.720 39.645 38.000 -0.124 0.000 1.249 114 I HN 0.461 nan 8.210 nan 0.000 0.429 115 K N 5.672 126.010 120.400 -0.104 0.000 2.502 115 K HA 0.843 5.156 4.320 -0.010 0.000 0.254 115 K C -1.566 175.087 176.600 0.088 0.000 0.947 115 K CA -0.404 55.902 56.287 0.032 0.000 0.834 115 K CB 1.835 34.425 32.500 0.150 0.000 1.112 115 K HN 0.747 nan 8.250 nan 0.000 0.427 116 A N 4.240 127.144 122.820 0.140 0.000 2.381 116 A HA 0.638 4.952 4.320 -0.010 0.000 0.299 116 A C -1.797 175.872 177.584 0.142 0.000 1.049 116 A CA -0.721 51.379 52.037 0.104 0.000 0.715 116 A CB 0.560 19.640 19.000 0.134 0.000 1.222 116 A HN 0.782 nan 8.150 nan 0.000 0.428 117 Y N -0.073 120.170 120.300 -0.096 0.000 2.625 117 Y HA 0.867 5.412 4.550 -0.009 0.000 0.338 117 Y C -0.698 175.010 175.900 -0.321 0.000 1.123 117 Y CA -1.173 56.706 58.100 -0.370 0.000 1.046 117 Y CB 1.415 39.452 38.460 -0.705 0.000 1.299 117 Y HN 0.762 nan 8.280 nan 0.000 0.464 118 R N 1.838 122.189 120.500 -0.248 0.000 2.574 118 R HA 0.758 5.092 4.340 -0.010 0.000 0.288 118 R C -2.494 173.704 176.300 -0.171 0.000 1.004 118 R CA -0.850 55.081 56.100 -0.281 0.000 0.895 118 R CB 2.348 32.306 30.300 -0.569 0.000 1.191 118 R HN 0.756 nan 8.270 nan 0.000 0.444 119 V N 6.059 125.933 119.914 -0.066 0.000 2.380 119 V HA 0.251 4.365 4.120 -0.010 0.000 0.286 119 V C 0.320 176.390 176.094 -0.040 0.000 1.015 119 V CA -0.434 61.855 62.300 -0.020 0.000 0.834 119 V CB 1.038 32.896 31.823 0.058 0.000 1.009 119 V HN 1.042 nan 8.190 nan 0.000 0.428 120 Q N 2.954 122.716 119.800 -0.063 0.000 1.786 120 Q HA -0.341 3.993 4.340 -0.010 0.000 0.369 120 Q C 1.302 177.273 176.000 -0.048 0.000 0.796 120 Q CA 2.204 57.978 55.803 -0.048 0.000 0.877 120 Q CB -0.602 28.127 28.738 -0.016 0.000 3.276 120 Q HN 0.733 nan 8.270 nan 0.000 0.718 121 R N 1.364 121.870 120.500 0.011 0.000 2.240 121 R HA 0.100 4.434 4.340 -0.010 0.000 0.203 121 R C 0.148 176.525 176.300 0.129 0.000 1.011 121 R CA 0.330 56.480 56.100 0.084 0.000 1.007 121 R CB 0.082 30.420 30.300 0.064 0.000 0.911 121 R HN 0.329 nan 8.270 nan 0.000 0.468 122 E N 0.731 120.965 120.200 0.056 0.000 2.259 122 E HA 0.252 4.596 4.350 -0.010 0.000 0.281 122 E C -0.125 176.492 176.600 0.028 0.000 1.037 122 E CA -0.360 56.074 56.400 0.057 0.000 0.854 122 E CB 1.525 31.248 29.700 0.038 0.000 1.051 122 E HN 0.199 nan 8.360 nan 0.000 0.409 123 G N 0.977 109.814 108.800 0.061 0.000 2.473 123 G HA2 0.472 4.426 3.960 -0.010 0.000 0.321 123 G HA3 0.472 4.426 3.960 -0.010 0.000 0.321 123 G C -1.079 173.697 174.900 -0.207 0.000 1.200 123 G CA -0.445 44.642 45.100 -0.021 0.000 0.963 123 G HN 0.342 nan 8.290 nan 0.000 0.483 124 S N -0.475 114.954 115.700 -0.452 0.000 2.548 124 S HA 0.632 5.095 4.470 -0.010 0.000 0.276 124 S C -1.761 172.621 174.600 -0.364 0.000 1.129 124 S CA -0.546 57.340 58.200 -0.523 0.000 0.931 124 S CB 1.475 64.045 63.200 -1.050 0.000 1.068 124 S HN 0.914 nan 8.310 nan 0.000 0.480 125 L N 4.312 125.432 121.223 -0.172 0.000 2.438 125 L HA 0.669 5.003 4.340 -0.010 0.000 0.270 125 L C -0.999 175.856 176.870 -0.025 0.000 0.972 125 L CA 0.061 54.857 54.840 -0.073 0.000 0.831 125 L CB 1.859 43.900 42.059 -0.030 0.000 1.273 125 L HN 0.818 nan 8.230 nan 0.000 0.405 126 Q N 4.296 124.104 119.800 0.013 0.000 2.275 126 Q HA 0.626 4.959 4.340 -0.010 0.000 0.266 126 Q C -2.031 174.007 176.000 0.063 0.000 1.002 126 Q CA -0.633 55.200 55.803 0.051 0.000 0.761 126 Q CB 2.104 30.893 28.738 0.084 0.000 1.255 126 Q HN 0.590 nan 8.270 nan 0.000 0.446 127 V N 3.855 123.811 119.914 0.070 0.000 2.435 127 V HA 0.684 4.798 4.120 -0.010 0.000 0.290 127 V C 1.027 177.188 176.094 0.111 0.000 1.030 127 V CA 0.565 62.914 62.300 0.081 0.000 0.881 127 V CB 0.777 32.648 31.823 0.080 0.000 0.983 127 V HN 1.093 nan 8.190 nan 0.000 0.445 128 G N 4.870 113.756 108.800 0.143 0.000 2.596 128 G HA2 -0.289 3.665 3.960 -0.010 0.000 0.295 128 G HA3 -0.289 3.665 3.960 -0.010 0.000 0.295 128 G C 0.405 175.383 174.900 0.131 0.000 1.240 128 G CA 0.569 45.757 45.100 0.147 0.000 0.985 128 G HN 0.705 nan 8.290 nan 0.000 0.555 129 N N 2.448 121.209 118.700 0.102 0.000 2.273 129 N HA 0.154 4.887 4.740 -0.010 0.000 0.231 129 N C 0.786 176.339 175.510 0.073 0.000 1.134 129 N CA 0.825 53.925 53.050 0.084 0.000 0.856 129 N CB 0.431 38.959 38.487 0.068 0.000 1.068 129 N HN 0.898 nan 8.380 nan 0.000 0.510 130 E N 0.383 120.628 120.200 0.076 0.000 2.408 130 E HA 0.343 4.687 4.350 -0.010 0.000 0.259 130 E C -0.113 176.519 176.600 0.053 0.000 1.110 130 E CA -0.633 55.804 56.400 0.062 0.000 0.929 130 E CB 0.895 30.633 29.700 0.064 0.000 0.971 130 E HN 0.011 nan 8.360 nan 0.000 0.438 131 A N 3.369 126.213 122.820 0.040 0.000 2.520 131 A HA 0.222 4.536 4.320 -0.010 0.000 0.245 131 A C -2.083 175.518 177.584 0.029 0.000 1.072 131 A CA -1.147 50.910 52.037 0.034 0.000 0.761 131 A CB -0.439 18.575 19.000 0.024 0.000 1.004 131 A HN 0.508 nan 8.150 nan 0.000 0.499 132 P HA 0.051 nan 4.420 nan 0.000 0.264 132 P C -0.405 176.890 177.300 -0.010 0.000 1.183 132 P CA 0.173 63.281 63.100 0.013 0.000 0.763 132 P CB 0.291 32.003 31.700 0.021 0.000 0.807 133 I N 2.969 123.524 120.570 -0.026 0.000 2.371 133 I HA 0.215 4.379 4.170 -0.010 0.000 0.290 133 I C 1.025 177.107 176.117 -0.058 0.000 1.028 133 I CA 0.164 61.443 61.300 -0.035 0.000 1.345 133 I CB 0.498 38.478 38.000 -0.033 0.000 1.407 133 I HN 0.379 nan 8.210 nan 0.000 0.501 134 T N 2.129 116.654 114.554 -0.048 0.000 2.930 134 T HA 0.947 5.290 4.350 -0.010 0.000 0.290 134 T C -0.154 174.522 174.700 -0.040 0.000 1.052 134 T CA -0.826 61.242 62.100 -0.054 0.000 1.017 134 T CB 2.662 71.506 68.868 -0.039 0.000 1.137 134 T HN 0.944 nan 8.240 nan 0.000 0.511 135 G N -0.049 108.732 108.800 -0.030 0.000 2.368 135 G HA2 0.528 4.481 3.960 -0.010 0.000 0.293 135 G HA3 0.528 4.481 3.960 -0.010 0.000 0.293 135 G C -1.597 173.301 174.900 -0.003 0.000 1.467 135 G CA -0.847 44.235 45.100 -0.029 0.000 0.804 135 G HN 0.863 nan 8.290 nan 0.000 0.535 136 S N -0.551 115.140 115.700 -0.015 0.000 2.548 136 S HA 0.778 5.242 4.470 -0.010 0.000 0.286 136 S C 0.323 174.900 174.600 -0.038 0.000 1.098 136 S CA -0.235 57.976 58.200 0.018 0.000 0.930 136 S CB 1.693 64.907 63.200 0.022 0.000 1.070 136 S HN 1.496 nan 8.310 nan 0.000 0.480 137 S N 2.000 117.693 115.700 -0.012 0.000 2.600 137 S HA 0.463 4.927 4.470 -0.010 0.000 0.265 137 S C -2.838 171.745 174.600 -0.029 0.000 1.325 137 S CA -1.073 57.082 58.200 -0.076 0.000 1.002 137 S CB -0.524 62.659 63.200 -0.027 0.000 0.921 137 S HN 0.358 nan 8.310 nan 0.000 0.554 138 P HA 0.117 nan 4.420 nan 0.000 0.267 138 P C -0.181 177.113 177.300 -0.010 0.000 1.200 138 P CA -0.503 62.581 63.100 -0.027 0.000 0.772 138 P CB 0.194 31.875 31.700 -0.032 0.000 0.855 139 L N 2.417 123.636 121.223 -0.008 0.000 2.559 139 L HA 0.269 4.602 4.340 -0.010 0.000 0.282 139 L C 1.126 177.995 176.870 -0.003 0.000 1.232 139 L CA 2.384 57.222 54.840 -0.003 0.000 0.885 139 L CB -0.907 41.150 42.059 -0.003 0.000 1.131 139 L HN 0.788 nan 8.230 nan 0.000 0.498 140 G N 2.717 111.517 108.800 0.000 0.000 1.732 140 G HA2 0.132 4.086 3.960 -0.010 0.000 0.054 140 G HA3 0.132 4.086 3.960 -0.010 0.000 0.054 140 G C -0.278 174.622 174.900 0.001 0.000 0.951 140 G CA 0.008 45.108 45.100 -0.000 0.000 1.146 140 G HN 1.136 nan 8.290 nan 0.000 0.353 141 A N 0.566 123.386 122.820 0.001 0.000 2.462 141 A HA 0.596 4.910 4.320 -0.010 0.000 0.243 141 A C 1.290 178.876 177.584 0.003 0.000 1.076 141 A CA 1.855 53.892 52.037 0.000 0.000 0.773 141 A CB 0.274 19.272 19.000 -0.002 0.000 1.010 141 A HN 2.045 nan 8.150 nan 0.000 0.493 142 T N -0.888 113.663 114.554 -0.004 0.000 3.016 142 T HA 0.285 4.629 4.350 -0.010 0.000 0.271 142 T C 0.296 174.978 174.700 -0.031 0.000 0.968 142 T CA 0.066 62.160 62.100 -0.011 0.000 0.891 142 T CB -0.081 68.781 68.868 -0.010 0.000 1.149 142 T HN 0.660 nan 8.240 nan 0.000 0.524 143 Q N 0.811 120.594 119.800 -0.027 0.000 2.342 143 Q HA 0.645 4.979 4.340 -0.010 0.000 0.267 143 Q C -1.512 174.466 176.000 -0.038 0.000 1.038 143 Q CA -0.722 55.060 55.803 -0.035 0.000 0.832 143 Q CB 2.999 31.724 28.738 -0.021 0.000 1.323 143 Q HN 0.292 nan 8.270 nan 0.000 0.448 144 L N 2.911 124.104 121.223 -0.051 0.000 2.259 144 L HA 0.275 4.608 4.340 -0.010 0.000 0.288 144 L C -0.993 175.870 176.870 -0.011 0.000 1.051 144 L CA -0.420 54.394 54.840 -0.043 0.000 0.824 144 L CB 0.551 42.569 42.059 -0.068 0.000 1.206 144 L HN 0.568 nan 8.230 nan 0.000 0.429 145 D N 3.601 124.006 120.400 0.008 0.000 2.339 145 D HA 0.219 4.852 4.640 -0.010 0.000 0.241 145 D C -0.081 176.250 176.300 0.052 0.000 1.183 145 D CA 0.288 54.305 54.000 0.027 0.000 0.859 145 D CB 1.640 42.459 40.800 0.031 0.000 1.067 145 D HN 0.408 nan 8.370 nan 0.000 0.484 146 T N 0.038 114.622 114.554 0.051 0.000 2.843 146 T HA 0.147 4.491 4.350 -0.010 0.000 0.302 146 T C -0.079 174.659 174.700 0.063 0.000 1.232 146 T CA -0.742 61.402 62.100 0.074 0.000 1.009 146 T CB 1.541 70.454 68.868 0.075 0.000 1.254 146 T HN 0.255 nan 8.240 nan 0.000 0.504 147 D N 0.326 120.777 120.400 0.084 0.000 2.349 147 D HA 0.239 4.873 4.640 -0.010 0.000 0.215 147 D C 1.459 177.768 176.300 0.015 0.000 1.016 147 D CA 1.002 55.052 54.000 0.084 0.000 0.870 147 D CB -0.228 40.648 40.800 0.126 0.000 0.917 147 D HN 1.196 nan 8.370 nan 0.000 0.524 148 G N -0.228 108.550 108.800 -0.037 0.000 2.176 148 G HA2 -0.113 3.841 3.960 -0.010 0.000 0.232 148 G HA3 -0.113 3.841 3.960 -0.010 0.000 0.232 148 G C 0.484 175.285 174.900 -0.165 0.000 0.986 148 G CA 0.080 45.057 45.100 -0.204 0.000 0.643 148 G HN 0.774 nan 8.290 nan 0.000 0.522 149 A N -0.228 122.600 122.820 0.014 0.000 2.462 149 A HA 0.701 5.014 4.320 -0.010 0.000 0.243 149 A C -0.070 177.580 177.584 0.110 0.000 1.076 149 A CA 0.882 52.956 52.037 0.062 0.000 0.773 149 A CB 0.896 20.008 19.000 0.187 0.000 1.010 149 A HN 1.688 nan 8.150 nan 0.000 0.493 150 L N 1.997 123.227 121.223 0.012 0.000 2.464 150 L HA 0.781 5.115 4.340 -0.010 0.000 0.266 150 L C -1.816 175.083 176.870 0.048 0.000 0.965 150 L CA -0.270 54.657 54.840 0.145 0.000 0.833 150 L CB 1.441 43.604 42.059 0.173 0.000 1.296 150 L HN 0.761 nan 8.230 nan 0.000 0.405 151 W N 5.470 126.971 121.300 0.334 0.000 2.632 151 W HA 0.703 5.359 4.660 -0.008 0.000 0.328 151 W C -1.129 175.575 176.519 0.307 0.000 1.044 151 W CA -0.566 56.984 57.345 0.340 0.000 1.225 151 W CB 1.946 31.582 29.460 0.293 0.000 1.396 151 W HN 0.405 nan 8.180 nan 0.000 0.499 152 L N 2.497 124.076 121.223 0.594 0.000 2.362 152 L HA 0.796 5.129 4.340 -0.010 0.000 0.275 152 L C 0.750 177.857 176.870 0.395 0.000 0.998 152 L CA 0.416 55.485 54.840 0.382 0.000 0.820 152 L CB 1.677 43.990 42.059 0.423 0.000 1.270 152 L HN 0.808 nan 8.230 nan 0.000 0.415 153 G N 2.482 111.318 108.800 0.060 0.000 2.205 153 G HA2 0.053 4.006 3.960 -0.010 0.000 0.261 153 G HA3 0.053 4.006 3.960 -0.010 0.000 0.261 153 G C 0.484 175.555 174.900 0.284 0.000 0.980 153 G CA 0.142 45.283 45.100 0.068 0.000 0.632 153 G HN 1.648 nan 8.290 nan 0.000 0.533 154 G N -1.695 107.264 108.800 0.265 0.000 2.317 154 G HA2 0.621 4.575 3.960 -0.010 0.000 0.293 154 G HA3 0.621 4.575 3.960 -0.010 0.000 0.293 154 G C -1.277 173.582 174.900 -0.068 0.000 1.287 154 G CA 0.129 45.275 45.100 0.077 0.000 0.850 154 G HN 1.119 nan 8.290 nan 0.000 0.515 155 M N -0.047 119.212 119.600 -0.569 0.000 2.470 155 M HA 0.467 4.941 4.480 -0.010 0.000 0.285 155 M C 0.821 176.347 176.300 -1.291 0.000 1.213 155 M CA -0.686 54.081 55.300 -0.888 0.000 0.901 155 M CB 2.324 34.496 32.600 -0.712 0.000 1.718 155 M HN 0.854 nan 8.290 nan 0.000 0.469 156 E N 2.579 121.884 120.200 -1.491 0.000 2.028 156 E HA 0.003 4.347 4.350 -0.010 0.000 0.190 156 E C -0.253 175.975 176.600 -0.619 0.000 0.984 156 E CA 0.997 56.825 56.400 -0.953 0.000 0.800 156 E CB 0.366 29.618 29.700 -0.747 0.000 0.758 156 E HN 0.614 nan 8.360 nan 0.000 0.448 157 R N 1.369 121.509 120.500 -0.600 0.000 2.296 157 R HA 0.224 4.558 4.340 -0.010 0.000 0.327 157 R C 0.911 176.908 176.300 -0.505 0.000 1.137 157 R CA -0.232 55.607 56.100 -0.435 0.000 1.020 157 R CB 0.601 30.701 30.300 -0.334 0.000 1.110 157 R HN 0.257 nan 8.270 nan 0.000 0.499 158 L N 0.976 121.949 121.223 -0.417 0.000 2.341 158 L HA -0.107 4.227 4.340 -0.010 0.000 0.214 158 L C 2.365 178.999 176.870 -0.395 0.000 1.115 158 L CA 0.829 55.442 54.840 -0.379 0.000 0.820 158 L CB -0.266 41.645 42.059 -0.246 0.000 0.944 158 L HN 0.629 nan 8.230 nan 0.000 0.452 159 S N -0.009 115.418 115.700 -0.455 0.000 2.402 159 S HA -0.144 4.320 4.470 -0.010 0.000 0.233 159 S C 1.273 175.399 174.600 -0.789 0.000 1.030 159 S CA 0.800 58.480 58.200 -0.867 0.000 1.003 159 S CB -0.874 62.015 63.200 -0.519 0.000 0.813 159 S HN 0.190 nan 8.310 nan 0.000 0.477 160 V N 1.734 121.344 119.914 -0.506 0.000 2.248 160 V HA 0.637 4.751 4.120 -0.010 0.000 0.309 160 V C 1.018 176.849 176.094 -0.439 0.000 1.722 160 V CA 0.457 62.513 62.300 -0.407 0.000 1.693 160 V CB -0.922 30.677 31.823 -0.373 0.000 1.470 160 V HN 0.717 nan 8.190 nan 0.000 0.518 161 A N -0.758 121.870 122.820 -0.321 0.000 2.577 161 A HA 0.154 4.467 4.320 -0.010 0.000 0.195 161 A C 1.236 178.839 177.584 0.033 0.000 1.407 161 A CA -0.145 51.802 52.037 -0.151 0.000 1.056 161 A CB -0.329 18.589 19.000 -0.136 0.000 1.165 161 A HN 0.602 nan 8.150 nan 0.000 0.472 162 H N 1.405 120.421 119.070 -0.091 0.000 2.457 162 H HA -0.079 4.470 4.556 -0.011 0.000 0.294 162 H C 1.915 177.217 175.328 -0.044 0.000 1.064 162 H CA 1.321 57.334 56.048 -0.058 0.000 1.330 162 H CB 0.197 29.925 29.762 -0.056 0.000 1.395 162 H HN 0.632 nan 8.280 nan 0.000 0.541 163 K N 0.757 121.195 120.400 0.063 0.000 2.487 163 K HA 0.095 4.409 4.320 -0.010 0.000 0.192 163 K C 0.072 176.665 176.600 -0.013 0.000 1.027 163 K CA 0.296 56.595 56.287 0.020 0.000 1.054 163 K CB 0.399 32.902 32.500 0.006 0.000 0.824 163 K HN 0.180 nan 8.250 nan 0.000 0.510 164 L N 0.865 122.074 121.223 -0.022 0.000 2.279 164 L HA 0.498 4.832 4.340 -0.010 0.000 0.262 164 L C -2.404 174.505 176.870 0.065 0.000 1.019 164 L CA -3.119 51.682 54.840 -0.065 0.000 0.823 164 L CB 1.354 43.246 42.059 -0.278 0.000 1.358 164 L HN -0.170 nan 8.230 nan 0.000 0.432 165 P HA 0.005 nan 4.420 nan 0.000 0.266 165 P C 0.069 177.514 177.300 0.242 0.000 1.193 165 P CA -0.220 63.006 63.100 0.209 0.000 0.770 165 P CB 0.462 32.333 31.700 0.285 0.000 0.836 166 K N 2.036 122.515 120.400 0.131 0.000 2.218 166 K HA -0.174 4.140 4.320 -0.010 0.000 0.205 166 K C 1.823 178.471 176.600 0.079 0.000 1.046 166 K CA 1.750 58.090 56.287 0.087 0.000 0.933 166 K CB -0.922 31.602 32.500 0.040 0.000 0.728 166 K HN 0.532 nan 8.250 nan 0.000 0.454 167 A N 0.165 123.023 122.820 0.063 0.000 1.986 167 A HA -0.194 4.120 4.320 -0.010 0.000 0.220 167 A C 1.833 179.348 177.584 -0.116 0.000 1.171 167 A CA 1.347 53.347 52.037 -0.060 0.000 0.640 167 A CB -0.734 18.171 19.000 -0.158 0.000 0.811 167 A HN 0.329 nan 8.150 nan 0.000 0.451 168 Y N 0.151 120.473 120.300 0.036 0.000 2.497 168 Y HA -0.034 4.510 4.550 -0.010 0.000 0.292 168 Y C 2.155 178.028 175.900 -0.045 0.000 1.137 168 Y CA 1.249 59.372 58.100 0.038 0.000 1.285 168 Y CB 0.075 38.586 38.460 0.084 0.000 0.991 168 Y HN 0.249 nan 8.280 nan 0.000 0.556 169 S N -1.467 114.272 115.700 0.066 0.000 2.554 169 S HA 0.110 4.574 4.470 -0.010 0.000 0.226 169 S C 0.384 174.961 174.600 -0.038 0.000 0.980 169 S CA -0.083 58.106 58.200 -0.019 0.000 0.939 169 S CB 0.157 63.361 63.200 0.007 0.000 0.832 169 S HN 0.087 nan 8.310 nan 0.000 0.486 170 T N 2.450 116.989 114.554 -0.025 0.000 2.758 170 T HA 0.503 4.847 4.350 -0.010 0.000 0.285 170 T C 0.572 175.270 174.700 -0.003 0.000 0.981 170 T CA -0.545 61.543 62.100 -0.020 0.000 0.965 170 T CB 1.417 70.275 68.868 -0.017 0.000 0.927 170 T HN 0.263 nan 8.240 nan 0.000 0.448 171 G N 2.208 111.013 108.800 0.009 0.000 2.380 171 G HA2 0.352 4.306 3.960 -0.010 0.000 0.242 171 G HA3 0.352 4.306 3.960 -0.010 0.000 0.242 171 G C -0.317 174.653 174.900 0.116 0.000 1.298 171 G CA -0.465 44.678 45.100 0.072 0.000 0.878 171 G HN 0.737 nan 8.290 nan 0.000 0.542 172 F N 2.423 122.380 119.950 0.011 0.000 2.529 172 F HA 0.440 4.958 4.527 -0.014 0.000 0.365 172 F C 0.354 176.187 175.800 0.055 0.000 1.102 172 F CA -0.399 57.586 58.000 -0.024 0.000 1.271 172 F CB 0.457 39.376 39.000 -0.135 0.000 1.120 172 F HN 0.209 nan 8.300 nan 0.000 0.579 173 I N 6.490 126.603 120.570 -0.762 0.000 2.382 173 I HA 0.645 4.809 4.170 -0.010 0.000 0.286 173 I C 0.226 175.684 176.117 -1.099 0.000 1.002 173 I CA -0.190 60.729 61.300 -0.635 0.000 1.135 173 I CB 1.024 38.841 38.000 -0.305 0.000 1.288 173 I HN 0.879 nan 8.210 nan 0.000 0.448 174 G N 4.696 113.021 108.800 -0.793 0.000 2.368 174 G HA2 0.199 4.152 3.960 -0.010 0.000 0.269 174 G HA3 0.199 4.152 3.960 -0.010 0.000 0.269 174 G C -1.816 173.130 174.900 0.078 0.000 1.291 174 G CA -0.567 44.241 45.100 -0.487 0.000 0.903 174 G HN 0.540 nan 8.290 nan 0.000 0.483 175 c N -0.262 118.477 118.600 0.233 0.000 2.707 175 c HA 0.891 5.454 4.570 -0.010 0.000 0.313 175 c C 0.000 174.411 174.090 0.535 0.000 1.209 175 c CA -0.417 56.165 56.329 0.423 0.000 1.635 175 c CB 0.676 43.318 42.510 0.220 0.000 2.206 175 c HN 0.648 nan 8.230 nan 0.000 0.485 176 I N 2.361 123.338 120.570 0.678 0.000 2.647 176 I HA 0.697 4.861 4.170 -0.010 0.000 0.295 176 I C -0.325 176.099 176.117 0.513 0.000 1.078 176 I CA -0.526 61.095 61.300 0.536 0.000 1.048 176 I CB 1.932 40.089 38.000 0.262 0.000 1.239 176 I HN 0.826 nan 8.210 nan 0.000 0.421 177 R N 2.456 123.164 120.500 0.347 0.000 2.764 177 R HA 0.446 4.780 4.340 -0.010 0.000 0.270 177 R C -1.536 174.808 176.300 0.073 0.000 1.014 177 R CA -0.727 55.450 56.100 0.128 0.000 0.904 177 R CB 1.415 31.631 30.300 -0.140 0.000 1.236 177 R HN 0.518 nan 8.270 nan 0.000 0.466 178 D N 0.361 120.788 120.400 0.044 0.000 2.737 178 D HA -0.109 4.525 4.640 -0.010 0.000 0.238 178 D C -0.612 175.727 176.300 0.065 0.000 1.157 178 D CA 0.792 54.819 54.000 0.044 0.000 0.694 178 D CB -0.974 39.840 40.800 0.022 0.000 1.021 178 D HN 0.332 nan 8.370 nan 0.000 0.420 179 V N 1.803 121.749 119.914 0.052 0.000 2.432 179 V HA 0.241 4.355 4.120 -0.010 0.000 0.271 179 V C 0.825 176.931 176.094 0.021 0.000 1.046 179 V CA -0.430 61.889 62.300 0.032 0.000 0.945 179 V CB 1.411 33.229 31.823 -0.009 0.000 0.992 179 V HN 0.122 nan 8.190 nan 0.000 0.471 180 I N 6.145 126.744 120.570 0.048 0.000 2.382 180 I HA 0.441 4.605 4.170 -0.010 0.000 0.286 180 I C -0.256 175.891 176.117 0.049 0.000 1.002 180 I CA -0.586 60.734 61.300 0.032 0.000 1.135 180 I CB 1.584 39.610 38.000 0.043 0.000 1.288 180 I HN 0.235 nan 8.210 nan 0.000 0.448 181 V N 5.383 125.302 119.914 0.007 0.000 2.378 181 V HA 0.326 4.440 4.120 -0.010 0.000 0.288 181 V C -0.207 175.836 176.094 -0.086 0.000 1.016 181 V CA -0.620 61.675 62.300 -0.008 0.000 0.840 181 V CB 1.323 33.173 31.823 0.044 0.000 0.994 181 V HN 0.769 nan 8.190 nan 0.000 0.431 182 D N 4.666 124.979 120.400 -0.146 0.000 2.697 182 D HA -0.209 4.425 4.640 -0.010 0.000 0.235 182 D C 1.075 177.298 176.300 -0.128 0.000 1.167 182 D CA 1.095 55.009 54.000 -0.143 0.000 0.656 182 D CB -0.555 40.164 40.800 -0.135 0.000 1.025 182 D HN 0.908 nan 8.370 nan 0.000 0.419 183 R N -3.001 117.427 120.500 -0.120 0.000 3.840 183 R HA -0.282 4.052 4.340 -0.010 0.000 0.464 183 R C 0.408 176.664 176.300 -0.073 0.000 0.986 183 R CA 1.530 57.567 56.100 -0.105 0.000 1.305 183 R CB -1.222 29.002 30.300 -0.128 0.000 1.950 183 R HN 0.402 nan 8.270 nan 0.000 0.526 184 Q N 1.544 121.303 119.800 -0.068 0.000 2.330 184 Q HA 0.307 4.641 4.340 -0.010 0.000 0.269 184 Q C -0.953 175.007 176.000 -0.067 0.000 1.022 184 Q CA -0.614 55.148 55.803 -0.068 0.000 0.796 184 Q CB 1.710 30.398 28.738 -0.083 0.000 1.271 184 Q HN 0.184 nan 8.270 nan 0.000 0.450 185 E N 3.557 123.724 120.200 -0.055 0.000 2.324 185 E HA 0.140 4.484 4.350 -0.010 0.000 0.271 185 E C -0.917 175.615 176.600 -0.112 0.000 1.028 185 E CA -0.418 55.961 56.400 -0.034 0.000 0.890 185 E CB 0.541 30.258 29.700 0.029 0.000 1.004 185 E HN 0.578 nan 8.360 nan 0.000 0.431 186 L N 4.739 125.906 121.223 -0.095 0.000 2.371 186 L HA 0.124 4.458 4.340 -0.010 0.000 0.272 186 L C -0.320 176.554 176.870 0.008 0.000 1.124 186 L CA 0.235 54.979 54.840 -0.160 0.000 0.816 186 L CB 0.891 42.799 42.059 -0.252 0.000 1.129 186 L HN 0.594 nan 8.230 nan 0.000 0.448 187 H N 5.215 124.303 119.070 0.029 0.000 2.821 187 H HA 0.190 4.739 4.556 -0.011 0.000 0.262 187 H C 1.019 176.442 175.328 0.157 0.000 1.402 187 H CA -0.510 55.586 56.048 0.079 0.000 1.293 187 H CB 0.527 30.337 29.762 0.080 0.000 1.533 187 H HN 0.603 nan 8.280 nan 0.000 0.528 188 L N 1.601 122.980 121.223 0.260 0.000 2.021 188 L HA -0.257 4.077 4.340 -0.010 0.000 0.215 188 L C 1.910 178.992 176.870 0.353 0.000 1.074 188 L CA 1.103 56.144 54.840 0.336 0.000 0.760 188 L CB -0.324 41.904 42.059 0.282 0.000 0.889 188 L HN 0.446 nan 8.230 nan 0.000 0.433 189 V N -0.891 119.164 119.914 0.235 0.000 2.302 189 V HA -0.145 3.969 4.120 -0.010 0.000 0.243 189 V C 2.426 178.601 176.094 0.136 0.000 1.036 189 V CA 1.458 63.850 62.300 0.153 0.000 1.020 189 V CB -0.369 31.530 31.823 0.128 0.000 0.657 189 V HN 0.378 nan 8.190 nan 0.000 0.453 190 E N 0.027 120.323 120.200 0.159 0.000 2.208 190 E HA -0.151 4.193 4.350 -0.010 0.000 0.193 190 E C 1.727 178.424 176.600 0.162 0.000 0.988 190 E CA 0.944 57.425 56.400 0.135 0.000 0.828 190 E CB -0.254 29.517 29.700 0.117 0.000 0.763 190 E HN 0.565 nan 8.360 nan 0.000 0.478 191 D N 0.777 121.330 120.400 0.255 0.000 2.323 191 D HA 0.042 4.676 4.640 -0.010 0.000 0.209 191 D C 0.484 176.871 176.300 0.145 0.000 0.973 191 D CA 0.266 54.424 54.000 0.264 0.000 0.874 191 D CB -0.069 40.948 40.800 0.362 0.000 0.930 191 D HN 0.026 nan 8.370 nan 0.000 0.521 192 A N 0.395 123.218 122.820 0.005 0.000 2.511 192 A HA 0.160 4.474 4.320 -0.010 0.000 0.242 192 A C 1.021 178.453 177.584 -0.255 0.000 1.069 192 A CA 0.143 51.942 52.037 -0.396 0.000 0.763 192 A CB 0.172 19.003 19.000 -0.282 0.000 1.001 192 A HN 0.221 nan 8.150 nan 0.000 0.498 193 L N 1.668 122.691 121.223 -0.334 0.000 2.638 193 L HA 0.100 4.433 4.340 -0.010 0.000 0.232 193 L C 1.319 178.093 176.870 -0.161 0.000 1.099 193 L CA 0.244 54.964 54.840 -0.200 0.000 0.883 193 L CB -0.153 41.792 42.059 -0.191 0.000 1.136 193 L HN 0.891 nan 8.230 nan 0.000 0.492 194 N N -0.760 117.823 118.700 -0.194 0.000 2.273 194 N HA -0.056 4.678 4.740 -0.010 0.000 0.231 194 N C 0.121 175.567 175.510 -0.106 0.000 1.134 194 N CA -0.117 52.865 53.050 -0.112 0.000 0.856 194 N CB -0.185 38.259 38.487 -0.073 0.000 1.068 194 N HN 0.104 nan 8.380 nan 0.000 0.510 195 N N 1.883 120.519 118.700 -0.106 0.000 2.669 195 N HA -0.100 4.634 4.740 -0.010 0.000 0.266 195 N C -2.267 173.184 175.510 -0.100 0.000 1.024 195 N CA 0.281 53.280 53.050 -0.084 0.000 0.766 195 N CB -0.286 38.167 38.487 -0.055 0.000 0.898 195 N HN 0.432 nan 8.380 nan 0.000 0.548 196 P HA 0.167 nan 4.420 nan 0.000 0.276 196 P C -0.456 176.778 177.300 -0.111 0.000 1.252 196 P CA -0.170 62.846 63.100 -0.140 0.000 0.802 196 P CB 0.583 32.186 31.700 -0.162 0.000 1.035 197 T N 2.380 116.870 114.554 -0.106 0.000 2.737 197 T HA 0.228 4.572 4.350 -0.010 0.000 0.296 197 T C 0.481 175.098 174.700 -0.139 0.000 0.922 197 T CA -0.102 61.938 62.100 -0.099 0.000 1.079 197 T CB -0.346 68.477 68.868 -0.075 0.000 0.892 197 T HN 0.157 nan 8.240 nan 0.000 0.514 198 I N 5.217 125.698 120.570 -0.148 0.000 2.352 198 I HA 0.321 4.485 4.170 -0.010 0.000 0.290 198 I C -0.172 175.777 176.117 -0.280 0.000 1.036 198 I CA -0.507 60.663 61.300 -0.215 0.000 1.336 198 I CB 0.450 38.334 38.000 -0.194 0.000 1.407 198 I HN 0.426 nan 8.210 nan 0.000 0.497 199 L N 6.737 127.771 121.223 -0.316 0.000 2.401 199 L HA 0.436 4.770 4.340 -0.010 0.000 0.266 199 L C 0.047 176.742 176.870 -0.291 0.000 0.991 199 L CA -0.533 54.139 54.840 -0.279 0.000 0.818 199 L CB 1.720 43.695 42.059 -0.141 0.000 1.321 199 L HN 0.401 nan 8.230 nan 0.000 0.413 200 H N -0.097 118.985 119.070 0.021 0.000 2.483 200 H HA 0.285 4.835 4.556 -0.010 0.000 0.338 200 H C -0.065 175.313 175.328 0.083 0.000 1.152 200 H CA -0.694 55.389 56.048 0.059 0.000 1.264 200 H CB 1.844 31.641 29.762 0.058 0.000 1.510 200 H HN 0.697 nan 8.280 nan 0.000 0.530 201 c N 0.000 118.766 118.600 0.277 0.000 2.653 201 c HA 0.000 4.564 4.570 -0.010 0.000 0.325 201 c CA 0.000 56.469 56.329 0.233 0.000 1.963 201 c CB 0.000 42.715 42.510 0.342 0.000 2.134 201 c HN 0.000 nan 8.230 nan 0.000 0.568