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 2r89_1_B DATA FIRST_RESID 5 DATA SEQUENCE GNEFSSSGLG RAYSGEGAIA DDAGNVSRNP ALITMFDRPT FSAGAVYIDP DATA SEQUENCE DVNISGTSPS GRSLKADNIA PTAWVPNMHF VAPINDQFGW GASITSNYGL DATA SEQUENCE ATEFNDTYAG GSVGGTTDLE TMNLNLSGAY RLNNAWSFGL GFNAVYARAK DATA SEQUENCE IERFAGDLGQ LVAGQIMQSP AGQTQQGQAL AATANGIDSN TKTAHLNGNQ DATA SEQUENCE WGFGWNAGIL YELDKNNRYA LTYRSEVKID FXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXLTLNLPEM WEVSGYNRVD PQWAIHYSLA YTSWSXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXDA YRIALGTTYY YDDNWTFRTG IAFDDSPVPA DATA SEQUENCE QNRSISIPDQ DRFWLSAGTT YAFNKDASVD VGVSYMHGQS VKINEGPYQF DATA SEQUENCE ESEGKAWLFG TNFNYAF 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5 G C 0.000 174.537 174.900 -0.604 0.000 0.946 5 G CA 0.000 44.776 45.100 -0.541 0.000 0.502 6 N N 0.599 119.046 118.700 -0.422 0.000 3.351 6 N HA -0.104 4.636 4.740 -0.000 0.000 0.282 6 N C -1.418 173.743 175.510 -0.582 0.000 1.898 6 N CA 0.543 53.376 53.050 -0.361 0.000 2.037 6 N CB 0.028 38.368 38.487 -0.245 0.000 0.724 6 N HN 0.476 nan 8.380 nan 0.000 0.535 7 E N 2.223 122.245 120.200 -0.298 0.000 1.979 7 E HA 0.101 4.451 4.350 -0.000 0.000 0.285 7 E C 0.398 176.990 176.600 -0.014 0.000 1.188 7 E CA -0.198 56.115 56.400 -0.145 0.000 1.214 7 E CB -0.398 29.338 29.700 0.059 0.000 1.210 7 E HN 0.560 nan 8.360 nan 0.000 0.477 8 F N -1.224 118.780 119.950 0.090 0.000 2.765 8 F HA 0.395 4.922 4.527 -0.000 0.000 0.302 8 F C 0.330 176.285 175.800 0.260 0.000 1.111 8 F CA -0.730 57.373 58.000 0.171 0.000 1.359 8 F CB 0.550 39.621 39.000 0.119 0.000 1.097 8 F HN 0.069 nan 8.300 nan 0.000 0.577 9 S N -0.851 114.655 115.700 -0.324 0.000 2.563 9 S HA 0.338 4.808 4.470 -0.000 0.000 0.279 9 S C 0.438 174.922 174.600 -0.192 0.000 1.155 9 S CA -0.309 57.779 58.200 -0.187 0.000 0.928 9 S CB 1.216 64.275 63.200 -0.233 0.000 1.107 9 S HN 0.108 nan 8.310 nan 0.000 0.462 10 S N 2.438 118.082 115.700 -0.094 0.000 2.370 10 S HA -0.114 4.355 4.470 -0.000 0.000 0.226 10 S C 2.147 176.630 174.600 -0.195 0.000 1.033 10 S CA 1.827 59.966 58.200 -0.101 0.000 1.011 10 S CB -0.434 62.722 63.200 -0.072 0.000 0.852 10 S HN 0.776 nan 8.310 nan 0.000 0.457 11 S N 1.236 116.812 115.700 -0.207 0.000 2.353 11 S HA -0.125 4.345 4.470 -0.000 0.000 0.222 11 S C 2.127 176.503 174.600 -0.374 0.000 1.035 11 S CA 1.767 59.828 58.200 -0.233 0.000 1.025 11 S CB -1.058 62.030 63.200 -0.185 0.000 0.902 11 S HN 0.591 nan 8.310 nan 0.000 0.440 12 G N 2.023 110.501 108.800 -0.537 0.000 2.553 12 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 12 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 12 G C 1.384 175.359 174.900 -1.542 0.000 1.195 12 G CA 1.265 45.740 45.100 -1.042 0.000 0.779 12 G HN 0.503 nan 8.290 nan 0.000 0.577 13 L N 1.718 122.139 121.223 -1.338 0.000 2.010 13 L HA -0.090 4.250 4.340 -0.000 0.000 0.219 13 L C 2.980 179.619 176.870 -0.386 0.000 1.077 13 L CA 2.652 57.095 54.840 -0.662 0.000 0.773 13 L CB -1.144 40.836 42.059 -0.132 0.000 0.892 13 L HN 0.244 nan 8.230 nan 0.000 0.436 14 G N -0.728 107.898 108.800 -0.290 0.000 2.517 14 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.222 14 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.222 14 G C 1.358 176.187 174.900 -0.119 0.000 1.109 14 G CA 1.080 46.090 45.100 -0.151 0.000 0.746 14 G HN 0.643 nan 8.290 nan 0.000 0.576 15 R N -1.363 119.016 120.500 -0.202 0.000 2.652 15 R HA 0.626 4.966 4.340 -0.000 0.000 0.372 15 R C 0.991 177.241 176.300 -0.084 0.000 1.104 15 R CA 0.428 56.487 56.100 -0.068 0.000 1.072 15 R CB -0.170 30.111 30.300 -0.031 0.000 1.367 15 R HN 0.508 nan 8.270 nan 0.000 0.577 16 A N 0.904 123.650 122.820 -0.124 0.000 2.799 16 A HA -0.283 4.037 4.320 -0.000 0.000 0.287 16 A C -0.228 177.272 177.584 -0.140 0.000 1.484 16 A CA 1.060 53.066 52.037 -0.052 0.000 0.813 16 A CB -2.522 16.491 19.000 0.021 0.000 1.009 16 A HN 0.720 nan 8.150 nan 0.000 0.545 17 Y N -1.667 118.519 120.300 -0.191 0.000 2.982 17 Y HA -0.165 4.385 4.550 -0.000 0.000 0.192 17 Y C 0.838 176.660 175.900 -0.130 0.000 1.397 17 Y CA 1.327 59.310 58.100 -0.194 0.000 0.844 17 Y CB -2.012 36.269 38.460 -0.299 0.000 1.290 17 Y HN 1.463 nan 8.280 nan 0.000 0.408 18 S N -0.527 115.197 115.700 0.040 0.000 2.596 18 S HA 0.734 5.204 4.470 -0.000 0.000 0.318 18 S C 0.778 175.478 174.600 0.166 0.000 1.097 18 S CA -0.095 58.172 58.200 0.110 0.000 1.080 18 S CB 1.977 65.267 63.200 0.150 0.000 0.991 18 S HN 1.526 nan 8.310 nan 0.000 0.471 19 G N 1.900 110.751 108.800 0.085 0.000 2.308 19 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.221 19 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.221 19 G C -0.152 174.731 174.900 -0.028 0.000 1.032 19 G CA -0.219 44.896 45.100 0.025 0.000 0.623 19 G HN 0.830 nan 8.290 nan 0.000 0.506 20 E N 0.975 121.179 120.200 0.006 0.000 3.142 20 E HA 0.244 4.594 4.350 -0.000 0.000 0.276 20 E C 1.419 178.001 176.600 -0.030 0.000 0.887 20 E CA 1.829 58.248 56.400 0.031 0.000 0.975 20 E CB -0.494 29.344 29.700 0.230 0.000 0.937 20 E HN 1.947 nan 8.360 nan 0.000 0.516 21 G N 1.418 110.170 108.800 -0.080 0.000 2.176 21 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.232 21 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.232 21 G C 0.543 175.380 174.900 -0.106 0.000 0.986 21 G CA 0.326 45.376 45.100 -0.084 0.000 0.643 21 G HN 1.054 nan 8.290 nan 0.000 0.522 22 A N -0.854 121.879 122.820 -0.145 0.000 2.554 22 A HA 0.713 5.033 4.320 -0.000 0.000 0.266 22 A C -0.086 177.342 177.584 -0.260 0.000 0.938 22 A CA 0.735 52.657 52.037 -0.192 0.000 1.045 22 A CB 0.420 19.297 19.000 -0.205 0.000 1.198 22 A HN 1.376 nan 8.150 nan 0.000 0.528 23 I N -0.039 120.351 120.570 -0.300 0.000 2.571 23 I HA 0.646 4.816 4.170 -0.000 0.000 0.286 23 I C -1.175 174.718 176.117 -0.374 0.000 1.134 23 I CA -0.669 60.338 61.300 -0.488 0.000 1.052 23 I CB 1.831 39.544 38.000 -0.478 0.000 1.237 23 I HN 0.131 nan 8.210 nan 0.000 0.435 24 A N 4.963 127.510 122.820 -0.454 0.000 2.483 24 A HA 0.593 4.913 4.320 -0.000 0.000 0.308 24 A C -0.816 176.502 177.584 -0.443 0.000 1.291 24 A CA -0.455 51.337 52.037 -0.408 0.000 0.774 24 A CB 0.296 18.931 19.000 -0.608 0.000 1.134 24 A HN 0.696 nan 8.150 nan 0.000 0.471 25 D N 0.775 121.020 120.400 -0.257 0.000 2.520 25 D HA 0.184 4.824 4.640 -0.000 0.000 0.223 25 D C -0.725 175.542 176.300 -0.054 0.000 1.186 25 D CA 0.676 54.564 54.000 -0.187 0.000 0.821 25 D CB 0.944 41.660 40.800 -0.140 0.000 1.072 25 D HN 0.774 nan 8.370 nan 0.000 0.518 26 D N -1.683 118.740 120.400 0.038 0.000 2.769 26 D HA 0.405 5.045 4.640 -0.000 0.000 0.219 26 D C 0.647 177.029 176.300 0.136 0.000 1.245 26 D CA -0.831 53.223 54.000 0.089 0.000 0.801 26 D CB 1.087 41.876 40.800 -0.020 0.000 1.598 26 D HN -0.161 nan 8.370 nan 0.000 0.485 27 A N 1.800 124.625 122.820 0.009 0.000 2.159 27 A HA -0.066 4.254 4.320 -0.000 0.000 0.222 27 A C 2.085 179.515 177.584 -0.257 0.000 1.163 27 A CA 2.299 54.180 52.037 -0.260 0.000 0.664 27 A CB -1.474 17.370 19.000 -0.260 0.000 0.803 27 A HN 0.808 nan 8.150 nan 0.000 0.470 28 G N 0.503 109.123 108.800 -0.300 0.000 2.599 28 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.219 28 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.219 28 G C 1.243 175.921 174.900 -0.369 0.000 1.193 28 G CA 1.426 46.193 45.100 -0.555 0.000 0.778 28 G HN 0.664 nan 8.290 nan 0.000 0.589 29 N N 0.520 119.138 118.700 -0.137 0.000 2.453 29 N HA -0.048 4.692 4.740 -0.000 0.000 0.183 29 N C 2.242 177.643 175.510 -0.182 0.000 1.041 29 N CA 1.155 54.101 53.050 -0.174 0.000 0.900 29 N CB -0.198 38.244 38.487 -0.076 0.000 0.961 29 N HN 0.412 nan 8.380 nan 0.000 0.443 30 V N -1.247 118.594 119.914 -0.122 0.000 2.407 30 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 30 V C 2.272 178.286 176.094 -0.134 0.000 1.055 30 V CA 1.878 64.116 62.300 -0.104 0.000 1.049 30 V CB -1.238 30.489 31.823 -0.159 0.000 0.662 30 V HN 0.387 nan 8.190 nan 0.000 0.455 31 S N 0.853 116.459 115.700 -0.156 0.000 2.402 31 S HA -0.314 4.156 4.470 -0.000 0.000 0.233 31 S C 2.211 176.651 174.600 -0.267 0.000 1.030 31 S CA 2.074 60.185 58.200 -0.148 0.000 1.003 31 S CB -0.667 62.505 63.200 -0.047 0.000 0.813 31 S HN 0.707 nan 8.310 nan 0.000 0.477 32 R N 0.845 121.104 120.500 -0.402 0.000 2.237 32 R HA 0.273 4.613 4.340 -0.000 0.000 0.195 32 R C -0.217 175.970 176.300 -0.189 0.000 0.956 32 R CA 0.409 56.288 56.100 -0.368 0.000 1.029 32 R CB 0.273 30.242 30.300 -0.550 0.000 0.972 32 R HN 0.417 nan 8.270 nan 0.000 0.493 33 N N -0.114 118.500 118.700 -0.143 0.000 2.653 33 N HA 0.183 4.923 4.740 -0.000 0.000 0.261 33 N C -2.480 173.010 175.510 -0.032 0.000 1.216 33 N CA -1.972 51.038 53.050 -0.066 0.000 0.784 33 N CB 1.806 40.255 38.487 -0.062 0.000 1.327 33 N HN -0.224 nan 8.380 nan 0.000 0.539 34 P HA -0.245 nan 4.420 nan 0.000 0.218 34 P C 1.055 178.383 177.300 0.046 0.000 1.165 34 P CA 2.424 65.542 63.100 0.030 0.000 0.922 34 P CB 0.206 31.949 31.700 0.072 0.000 0.794 35 A N -1.423 121.429 122.820 0.053 0.000 2.054 35 A HA -0.231 4.089 4.320 -0.000 0.000 0.223 35 A C 2.010 179.601 177.584 0.011 0.000 1.169 35 A CA 1.740 53.797 52.037 0.034 0.000 0.655 35 A CB -1.747 17.248 19.000 -0.009 0.000 0.812 35 A HN 0.141 nan 8.150 nan 0.000 0.462 36 L N -0.533 120.699 121.223 0.014 0.000 2.362 36 L HA -0.070 4.270 4.340 -0.000 0.000 0.219 36 L C 2.140 179.142 176.870 0.219 0.000 1.134 36 L CA 0.893 55.757 54.840 0.039 0.000 0.807 36 L CB -0.450 41.627 42.059 0.030 0.000 0.927 36 L HN 0.425 nan 8.230 nan 0.000 0.447 37 I N -0.415 120.259 120.570 0.174 0.000 2.248 37 I HA -0.363 3.807 4.170 -0.000 0.000 0.248 37 I C 2.143 178.414 176.117 0.255 0.000 1.107 37 I CA 1.901 63.305 61.300 0.172 0.000 1.373 37 I CB -0.570 37.448 38.000 0.030 0.000 1.055 37 I HN 0.449 nan 8.210 nan 0.000 0.418 38 T N -2.166 112.462 114.554 0.122 0.000 3.308 38 T HA -0.061 4.289 4.350 -0.000 0.000 0.255 38 T C 1.152 175.851 174.700 -0.002 0.000 1.162 38 T CA 0.395 62.531 62.100 0.059 0.000 1.031 38 T CB -0.129 68.736 68.868 -0.005 0.000 0.973 38 T HN 0.161 nan 8.240 nan 0.000 0.544 39 M N 0.506 120.082 119.600 -0.041 0.000 2.333 39 M HA 0.470 4.950 4.480 -0.000 0.000 0.257 39 M C -1.163 174.837 176.300 -0.500 0.000 1.078 39 M CA -0.572 54.530 55.300 -0.330 0.000 1.005 39 M CB 0.260 32.542 32.600 -0.530 0.000 1.444 39 M HN 0.191 nan 8.290 nan 0.000 0.496 40 F N -0.776 119.105 119.950 -0.115 0.000 2.458 40 F HA 0.356 4.883 4.527 -0.000 0.000 0.336 40 F C 0.956 176.703 175.800 -0.089 0.000 1.114 40 F CA -1.076 56.853 58.000 -0.118 0.000 0.987 40 F CB 0.869 39.775 39.000 -0.157 0.000 1.130 40 F HN -0.118 nan 8.300 nan 0.000 0.458 41 D N 1.242 121.687 120.400 0.074 0.000 2.165 41 D HA 0.059 4.699 4.640 -0.000 0.000 0.213 41 D C 1.032 177.361 176.300 0.050 0.000 0.983 41 D CA 1.185 55.212 54.000 0.044 0.000 0.881 41 D CB 0.176 40.983 40.800 0.013 0.000 1.028 41 D HN 0.427 nan 8.370 nan 0.000 0.457 42 R N 0.575 121.099 120.500 0.040 0.000 2.574 42 R HA 0.365 4.705 4.340 -0.000 0.000 0.266 42 R C -2.108 174.162 176.300 -0.051 0.000 1.157 42 R CA -1.231 54.882 56.100 0.022 0.000 1.187 42 R CB -0.240 30.078 30.300 0.030 0.000 1.179 42 R HN 0.126 nan 8.270 nan 0.000 0.600 43 P HA 0.145 nan 4.420 nan 0.000 0.297 43 P C -1.074 175.924 177.300 -0.503 0.000 1.319 43 P CA -0.281 62.589 63.100 -0.383 0.000 0.810 43 P CB 1.513 33.014 31.700 -0.331 0.000 0.947 44 T N 3.582 117.821 114.554 -0.525 0.000 2.888 44 T HA 0.549 4.899 4.350 -0.000 0.000 0.284 44 T C -0.842 173.756 174.700 -0.170 0.000 1.017 44 T CA -0.211 61.700 62.100 -0.314 0.000 1.022 44 T CB 0.861 69.618 68.868 -0.186 0.000 1.013 44 T HN 0.285 nan 8.240 nan 0.000 0.465 45 F N 1.824 121.739 119.950 -0.057 0.000 2.539 45 F HA 0.663 5.190 4.527 0.000 0.000 0.318 45 F C -0.527 175.399 175.800 0.210 0.000 1.135 45 F CA -0.549 57.559 58.000 0.180 0.000 0.915 45 F CB 1.785 40.979 39.000 0.324 0.000 1.176 45 F HN 0.526 nan 8.300 nan 0.000 0.440 46 S N 4.558 119.901 115.700 -0.595 0.000 2.547 46 S HA 0.947 5.417 4.470 -0.000 0.000 0.281 46 S C -1.321 172.947 174.600 -0.553 0.000 1.118 46 S CA -0.058 57.886 58.200 -0.426 0.000 0.947 46 S CB 1.238 64.373 63.200 -0.109 0.000 1.053 46 S HN 1.242 nan 8.310 nan 0.000 0.482 47 A N 2.479 125.098 122.820 -0.334 0.000 2.566 47 A HA 1.054 5.374 4.320 -0.000 0.000 0.292 47 A C 0.233 177.878 177.584 0.102 0.000 1.112 47 A CA -0.144 51.830 52.037 -0.105 0.000 0.707 47 A CB 1.116 20.086 19.000 -0.050 0.000 1.302 47 A HN 1.977 nan 8.150 nan 0.000 0.409 48 G N -1.291 107.593 108.800 0.140 0.000 2.332 48 G HA2 0.734 4.694 3.960 -0.000 0.000 0.265 48 G HA3 0.734 4.694 3.960 -0.000 0.000 0.265 48 G C -0.556 174.455 174.900 0.185 0.000 1.329 48 G CA 0.540 45.746 45.100 0.176 0.000 0.949 48 G HN 2.617 nan 8.290 nan 0.000 0.476 49 A N -2.053 120.903 122.820 0.226 0.000 2.515 49 A HA 0.942 5.262 4.320 -0.000 0.000 0.292 49 A C -0.967 176.815 177.584 0.330 0.000 1.065 49 A CA 0.301 52.513 52.037 0.292 0.000 0.641 49 A CB 0.931 20.155 19.000 0.373 0.000 1.306 49 A HN 2.296 nan 8.150 nan 0.000 0.441 50 V N -1.858 118.250 119.914 0.323 0.000 2.914 50 V HA 0.807 4.927 4.120 -0.000 0.000 0.314 50 V C -0.879 175.322 176.094 0.179 0.000 1.084 50 V CA -0.788 61.656 62.300 0.240 0.000 0.963 50 V CB 1.560 33.479 31.823 0.160 0.000 1.025 50 V HN 1.400 nan 8.190 nan 0.000 0.432 51 Y N 3.472 123.687 120.300 -0.142 0.000 2.328 51 Y HA 0.764 5.314 4.550 0.000 0.000 0.333 51 Y C -0.653 175.157 175.900 -0.149 0.000 0.958 51 Y CA -1.419 56.413 58.100 -0.445 0.000 1.167 51 Y CB 1.351 39.267 38.460 -0.907 0.000 1.151 51 Y HN 0.684 nan 8.280 nan 0.000 0.470 52 I N 5.947 126.205 120.570 -0.519 0.000 2.377 52 I HA 0.241 4.411 4.170 -0.000 0.000 0.293 52 I C -0.802 174.960 176.117 -0.591 0.000 0.987 52 I CA -0.579 60.459 61.300 -0.436 0.000 1.185 52 I CB 1.470 39.328 38.000 -0.237 0.000 1.341 52 I HN 0.548 nan 8.210 nan 0.000 0.455 53 D N 8.801 128.950 120.400 -0.418 0.000 2.432 53 D HA 0.393 5.033 4.640 -0.000 0.000 0.265 53 D C -2.537 173.704 176.300 -0.099 0.000 1.160 53 D CA -1.973 51.859 54.000 -0.279 0.000 0.911 53 D CB 1.361 42.063 40.800 -0.164 0.000 1.052 53 D HN 0.093 nan 8.370 nan 0.000 0.508 54 P HA 0.281 nan 4.420 nan 0.000 0.286 54 P C -0.598 176.699 177.300 -0.004 0.000 1.293 54 P CA -0.208 62.859 63.100 -0.055 0.000 0.770 54 P CB 0.647 32.303 31.700 -0.072 0.000 1.206 55 D N -0.724 119.680 120.400 0.006 0.000 3.250 55 D HA 0.127 4.767 4.640 -0.000 0.000 0.252 55 D C -1.596 174.714 176.300 0.016 0.000 1.342 55 D CA -0.075 53.942 54.000 0.028 0.000 0.807 55 D CB -0.278 40.562 40.800 0.066 0.000 1.449 55 D HN -0.157 nan 8.370 nan 0.000 0.610 56 V N 2.447 122.364 119.914 0.005 0.000 2.408 56 V HA 0.410 4.530 4.120 -0.000 0.000 0.267 56 V C 0.195 176.310 176.094 0.035 0.000 1.047 56 V CA -0.251 62.053 62.300 0.006 0.000 0.937 56 V CB 0.973 32.790 31.823 -0.010 0.000 0.999 56 V HN 0.299 nan 8.190 nan 0.000 0.472 57 N N 5.801 124.522 118.700 0.035 0.000 2.483 57 N HA 0.479 5.219 4.740 -0.000 0.000 0.267 57 N C -1.086 174.456 175.510 0.053 0.000 0.998 57 N CA -0.829 52.249 53.050 0.046 0.000 0.918 57 N CB 1.719 40.229 38.487 0.039 0.000 1.215 57 N HN 0.378 nan 8.380 nan 0.000 0.500 58 I N 1.888 122.496 120.570 0.064 0.000 2.440 58 I HA 0.325 4.495 4.170 -0.000 0.000 0.294 58 I C 0.726 176.901 176.117 0.097 0.000 0.995 58 I CA -0.365 60.990 61.300 0.090 0.000 1.306 58 I CB 1.025 39.074 38.000 0.081 0.000 1.407 58 I HN 0.510 nan 8.210 nan 0.000 0.501 59 S N 2.866 118.640 115.700 0.124 0.000 2.546 59 S HA 0.977 5.447 4.470 -0.000 0.000 0.274 59 S C -0.434 174.213 174.600 0.079 0.000 1.121 59 S CA -0.274 57.977 58.200 0.085 0.000 0.887 59 S CB 2.560 65.792 63.200 0.055 0.000 1.094 59 S HN 1.305 nan 8.310 nan 0.000 0.474 60 G N 0.609 109.417 108.800 0.014 0.000 2.356 60 G HA2 0.454 4.414 3.960 -0.000 0.000 0.288 60 G HA3 0.454 4.414 3.960 -0.000 0.000 0.288 60 G C -1.393 173.443 174.900 -0.107 0.000 1.302 60 G CA -0.322 44.748 45.100 -0.051 0.000 0.887 60 G HN 1.074 nan 8.290 nan 0.000 0.521 61 T N -0.113 114.355 114.554 -0.142 0.000 2.912 61 T HA 0.699 5.049 4.350 -0.000 0.000 0.299 61 T C 0.104 174.718 174.700 -0.144 0.000 1.052 61 T CA 0.052 62.073 62.100 -0.132 0.000 0.996 61 T CB 1.664 70.482 68.868 -0.084 0.000 1.070 61 T HN 1.030 nan 8.240 nan 0.000 0.465 62 S N 1.317 116.954 115.700 -0.106 0.000 2.632 62 S HA 0.395 4.865 4.470 -0.000 0.000 0.267 62 S C -2.020 172.544 174.600 -0.061 0.000 1.276 62 S CA -1.513 56.672 58.200 -0.026 0.000 0.998 62 S CB 0.460 63.687 63.200 0.045 0.000 0.953 62 S HN 0.398 nan 8.310 nan 0.000 0.547 63 P HA 0.210 nan 4.420 nan 0.000 0.253 63 P C -0.111 177.147 177.300 -0.071 0.000 1.459 63 P CA 0.000 63.046 63.100 -0.091 0.000 0.908 63 P CB 0.111 31.734 31.700 -0.128 0.000 1.470 64 S N -2.884 112.785 115.700 -0.052 0.000 2.846 64 S HA 0.432 4.902 4.470 -0.000 0.000 0.249 64 S C 1.586 176.166 174.600 -0.034 0.000 1.028 64 S CA 0.215 58.393 58.200 -0.036 0.000 1.043 64 S CB -0.493 62.697 63.200 -0.015 0.000 0.990 64 S HN 0.221 nan 8.310 nan 0.000 0.564 65 G N 2.418 111.192 108.800 -0.042 0.000 2.530 65 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.247 65 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.247 65 G C 0.323 175.191 174.900 -0.054 0.000 1.067 65 G CA 0.366 45.439 45.100 -0.044 0.000 0.650 65 G HN 0.646 nan 8.290 nan 0.000 0.531 66 R N 1.440 121.907 120.500 -0.056 0.000 2.522 66 R HA 0.395 4.735 4.340 -0.000 0.000 0.284 66 R C 0.999 177.226 176.300 -0.122 0.000 1.032 66 R CA 0.589 56.642 56.100 -0.080 0.000 1.049 66 R CB 0.693 30.946 30.300 -0.078 0.000 0.956 66 R HN 0.357 nan 8.270 nan 0.000 0.422 67 S N 2.275 117.900 115.700 -0.126 0.000 2.576 67 S HA 0.065 4.535 4.470 -0.000 0.000 0.272 67 S C 0.689 175.132 174.600 -0.262 0.000 1.352 67 S CA -0.289 57.823 58.200 -0.145 0.000 1.021 67 S CB 0.439 63.584 63.200 -0.093 0.000 0.887 67 S HN 0.554 nan 8.310 nan 0.000 0.542 68 L N 2.357 123.442 121.223 -0.230 0.000 3.218 68 L HA 0.345 4.685 4.340 -0.000 0.000 0.279 68 L C 0.551 177.447 176.870 0.043 0.000 1.287 68 L CA -0.159 54.507 54.840 -0.291 0.000 1.024 68 L CB 0.114 41.993 42.059 -0.300 0.000 1.409 68 L HN 0.594 nan 8.230 nan 0.000 0.580 69 K N 1.540 121.961 120.400 0.035 0.000 2.270 69 K HA 0.556 4.875 4.320 -0.000 0.000 0.276 69 K C 0.007 176.688 176.600 0.135 0.000 1.023 69 K CA -0.012 56.323 56.287 0.079 0.000 0.955 69 K CB 1.248 33.767 32.500 0.032 0.000 0.975 69 K HN 0.150 nan 8.250 nan 0.000 0.471 70 A N 3.944 126.785 122.820 0.035 0.000 3.158 70 A HA 0.169 4.489 4.320 -0.000 0.000 0.302 70 A C -1.442 176.138 177.584 -0.006 0.000 1.162 70 A CA -0.800 51.182 52.037 -0.090 0.000 0.824 70 A CB 0.291 18.945 19.000 -0.576 0.000 1.322 70 A HN 0.668 nan 8.150 nan 0.000 0.510 71 D N 1.461 121.876 120.400 0.026 0.000 2.417 71 D HA 0.098 4.738 4.640 -0.000 0.000 0.250 71 D C 0.799 177.129 176.300 0.049 0.000 1.166 71 D CA 1.177 55.200 54.000 0.038 0.000 0.881 71 D CB 0.256 41.077 40.800 0.034 0.000 1.164 71 D HN 0.693 nan 8.370 nan 0.000 0.467 72 N N 2.094 120.825 118.700 0.051 0.000 2.708 72 N HA -0.211 4.529 4.740 -0.000 0.000 0.255 72 N C 0.676 176.222 175.510 0.062 0.000 1.046 72 N CA -0.156 52.923 53.050 0.048 0.000 0.715 72 N CB -0.599 37.912 38.487 0.040 0.000 0.895 72 N HN 0.565 nan 8.380 nan 0.000 0.545 73 I N -1.060 119.564 120.570 0.090 0.000 3.291 73 I HA 0.112 4.282 4.170 -0.000 0.000 0.279 73 I C 0.546 176.664 176.117 0.002 0.000 1.294 73 I CA 0.868 62.235 61.300 0.113 0.000 1.428 73 I CB -0.216 37.971 38.000 0.312 0.000 1.070 73 I HN 0.354 nan 8.210 nan 0.000 0.478 74 A N 3.900 126.716 122.820 -0.006 0.000 2.271 74 A HA 0.679 4.999 4.320 -0.000 0.000 0.317 74 A C -2.551 175.019 177.584 -0.025 0.000 1.245 74 A CA -1.473 50.541 52.037 -0.038 0.000 0.857 74 A CB 0.218 19.189 19.000 -0.049 0.000 1.175 74 A HN 0.192 nan 8.150 nan 0.000 0.512 75 P HA 0.265 nan 4.420 nan 0.000 0.281 75 P C 0.304 177.592 177.300 -0.021 0.000 1.249 75 P CA 0.011 63.108 63.100 -0.005 0.000 0.810 75 P CB 1.040 32.744 31.700 0.006 0.000 1.008 76 T N -0.965 113.583 114.554 -0.010 0.000 2.813 76 T HA 0.555 4.905 4.350 -0.000 0.000 0.297 76 T C 0.026 174.719 174.700 -0.012 0.000 1.036 76 T CA -0.438 61.617 62.100 -0.075 0.000 1.044 76 T CB 0.267 69.109 68.868 -0.043 0.000 0.993 76 T HN 0.665 nan 8.240 nan 0.000 0.535 77 A N 0.696 123.472 122.820 -0.072 0.000 2.589 77 A HA 0.579 4.899 4.320 -0.000 0.000 0.296 77 A C -1.780 175.843 177.584 0.064 0.000 1.062 77 A CA -1.181 50.889 52.037 0.056 0.000 0.686 77 A CB 0.908 19.931 19.000 0.038 0.000 1.282 77 A HN 0.862 nan 8.150 nan 0.000 0.404 78 W N 0.976 122.384 121.300 0.180 0.000 2.469 78 W HA 0.587 5.248 4.660 0.001 0.000 0.320 78 W C -0.595 176.002 176.519 0.131 0.000 1.086 78 W CA -0.263 57.203 57.345 0.201 0.000 1.211 78 W CB 2.226 31.790 29.460 0.173 0.000 1.298 78 W HN 0.464 nan 8.180 nan 0.000 0.525 79 V N 5.503 125.648 119.914 0.384 0.000 2.419 79 V HA 0.359 4.479 4.120 -0.000 0.000 0.287 79 V C -2.116 174.132 176.094 0.258 0.000 1.017 79 V CA -2.002 60.449 62.300 0.251 0.000 0.844 79 V CB 1.361 33.278 31.823 0.156 0.000 1.011 79 V HN 0.302 nan 8.190 nan 0.000 0.429 80 P HA 0.414 nan 4.420 nan 0.000 0.287 80 P C -1.327 176.053 177.300 0.134 0.000 1.270 80 P CA -0.561 62.647 63.100 0.180 0.000 0.844 80 P CB 1.610 33.396 31.700 0.142 0.000 1.068 81 N N 1.235 120.006 118.700 0.118 0.000 2.235 81 N HA 0.609 5.349 4.740 -0.000 0.000 0.293 81 N C -1.363 174.117 175.510 -0.050 0.000 1.083 81 N CA -0.980 52.097 53.050 0.044 0.000 0.801 81 N CB 1.849 40.457 38.487 0.202 0.000 1.559 81 N HN 0.216 nan 8.380 nan 0.000 0.472 82 M N 1.906 121.363 119.600 -0.238 0.000 2.197 82 M HA 0.358 4.838 4.480 -0.000 0.000 0.301 82 M C -2.037 174.025 176.300 -0.397 0.000 0.987 82 M CA -0.125 55.077 55.300 -0.162 0.000 0.921 82 M CB 1.079 33.684 32.600 0.009 0.000 1.569 82 M HN 0.723 nan 8.290 nan 0.000 0.431 83 H N 4.111 123.160 119.070 -0.035 0.000 2.727 83 H HA 0.585 5.141 4.556 -0.000 0.000 0.330 83 H C -1.890 173.471 175.328 0.056 0.000 0.986 83 H CA -0.267 55.761 56.048 -0.034 0.000 1.251 83 H CB 1.353 31.061 29.762 -0.091 0.000 1.493 83 H HN 0.596 nan 8.280 nan 0.000 0.515 84 F N 4.033 123.953 119.950 -0.050 0.000 2.539 84 F HA 0.600 5.127 4.527 -0.000 0.000 0.318 84 F C -1.513 174.023 175.800 -0.441 0.000 1.135 84 F CA -0.880 57.034 58.000 -0.143 0.000 0.915 84 F CB 1.163 40.123 39.000 -0.068 0.000 1.176 84 F HN 0.280 nan 8.300 nan 0.000 0.440 85 V N 4.281 123.517 119.914 -1.131 0.000 2.789 85 V HA 0.956 5.076 4.120 -0.000 0.000 0.311 85 V C -0.839 174.451 176.094 -1.341 0.000 1.073 85 V CA -0.738 60.844 62.300 -1.196 0.000 0.921 85 V CB 1.462 32.567 31.823 -1.196 0.000 1.009 85 V HN 1.052 nan 8.190 nan 0.000 0.426 86 A N 5.273 127.454 122.820 -1.065 0.000 2.540 86 A HA 0.904 5.224 4.320 -0.000 0.000 0.297 86 A C -3.231 174.252 177.584 -0.168 0.000 1.056 86 A CA -1.345 50.338 52.037 -0.590 0.000 0.700 86 A CB 2.384 21.128 19.000 -0.427 0.000 1.280 86 A HN 0.552 nan 8.150 nan 0.000 0.398 87 P HA 0.371 nan 4.420 nan 0.000 0.286 87 P C 0.409 177.822 177.300 0.188 0.000 1.269 87 P CA -0.197 62.964 63.100 0.101 0.000 0.787 87 P CB 1.177 32.925 31.700 0.079 0.000 0.920 88 I N 2.192 122.910 120.570 0.246 0.000 2.277 88 I HA -0.139 4.031 4.170 -0.000 0.000 0.243 88 I C 1.853 178.073 176.117 0.171 0.000 1.094 88 I CA 1.348 62.780 61.300 0.220 0.000 1.393 88 I CB -0.076 38.066 38.000 0.238 0.000 1.078 88 I HN 0.559 nan 8.210 nan 0.000 0.417 89 N N -1.820 116.995 118.700 0.192 0.000 2.714 89 N HA -0.016 4.724 4.740 -0.000 0.000 0.312 89 N C 0.087 175.686 175.510 0.149 0.000 1.297 89 N CA -0.053 53.092 53.050 0.159 0.000 1.582 89 N CB 0.759 39.342 38.487 0.160 0.000 0.778 89 N HN -0.146 nan 8.380 nan 0.000 1.341 90 D N -0.704 119.798 120.400 0.170 0.000 2.460 90 D HA 0.271 4.910 4.640 -0.000 0.000 0.263 90 D C 0.224 176.598 176.300 0.122 0.000 1.209 90 D CA 0.308 54.384 54.000 0.127 0.000 0.818 90 D CB 1.351 42.214 40.800 0.104 0.000 1.239 90 D HN 0.401 nan 8.370 nan 0.000 0.530 91 Q N -1.015 118.893 119.800 0.179 0.000 2.126 91 Q HA 0.266 4.606 4.340 -0.000 0.000 0.233 91 Q C -0.663 175.310 176.000 -0.046 0.000 0.788 91 Q CA 0.032 55.889 55.803 0.090 0.000 0.968 91 Q CB 1.882 30.723 28.738 0.171 0.000 1.163 91 Q HN -0.010 nan 8.270 nan 0.000 0.471 92 F N -0.440 119.640 119.950 0.218 0.000 2.565 92 F HA 0.732 5.259 4.527 -0.000 0.000 0.313 92 F C 0.341 176.252 175.800 0.184 0.000 1.091 92 F CA -0.941 57.190 58.000 0.218 0.000 0.915 92 F CB 2.396 41.500 39.000 0.174 0.000 1.208 92 F HN -0.132 nan 8.300 nan 0.000 0.453 93 G N 1.625 110.656 108.800 0.385 0.000 2.704 93 G HA2 0.574 4.534 3.960 -0.000 0.000 0.293 93 G HA3 0.574 4.534 3.960 -0.000 0.000 0.293 93 G C -2.257 172.838 174.900 0.326 0.000 1.421 93 G CA -0.744 44.529 45.100 0.289 0.000 0.870 93 G HN 0.705 nan 8.290 nan 0.000 0.492 94 W N 0.203 121.534 121.300 0.053 0.000 3.017 94 W HA 0.885 5.545 4.660 0.000 0.000 0.341 94 W C -0.367 176.125 176.519 -0.045 0.000 1.180 94 W CA -1.299 56.076 57.345 0.049 0.000 1.097 94 W CB 1.284 30.789 29.460 0.075 0.000 1.468 94 W HN 1.478 nan 8.180 nan 0.000 0.584 95 G N -0.244 108.193 108.800 -0.606 0.000 2.489 95 G HA2 0.710 4.670 3.960 -0.000 0.000 0.291 95 G HA3 0.710 4.670 3.960 -0.000 0.000 0.291 95 G C -2.393 172.270 174.900 -0.395 0.000 1.487 95 G CA -0.085 44.472 45.100 -0.905 0.000 0.795 95 G HN 1.222 nan 8.290 nan 0.000 0.513 96 A N -0.367 122.276 122.820 -0.295 0.000 2.572 96 A HA 1.025 5.345 4.320 -0.000 0.000 0.295 96 A C -0.261 177.336 177.584 0.021 0.000 1.072 96 A CA 0.110 52.152 52.037 0.007 0.000 0.691 96 A CB 1.774 20.887 19.000 0.189 0.000 1.291 96 A HN 2.403 nan 8.150 nan 0.000 0.404 97 S N 0.295 116.011 115.700 0.027 0.000 2.537 97 S HA 0.716 5.186 4.470 -0.000 0.000 0.271 97 S C -1.195 173.378 174.600 -0.045 0.000 1.148 97 S CA -0.599 57.551 58.200 -0.083 0.000 0.868 97 S CB 0.891 64.001 63.200 -0.149 0.000 1.115 97 S HN 0.787 nan 8.310 nan 0.000 0.461 98 I N 3.017 123.535 120.570 -0.087 0.000 2.355 98 I HA 0.568 4.738 4.170 -0.000 0.000 0.288 98 I C -0.024 176.069 176.117 -0.040 0.000 0.999 98 I CA -0.336 60.964 61.300 -0.001 0.000 1.163 98 I CB 1.514 39.541 38.000 0.046 0.000 1.316 98 I HN 0.997 nan 8.210 nan 0.000 0.454 99 T N 1.011 115.573 114.554 0.013 0.000 2.864 99 T HA 0.353 4.703 4.350 -0.000 0.000 0.299 99 T C -0.564 174.166 174.700 0.051 0.000 1.166 99 T CA -0.840 61.284 62.100 0.040 0.000 1.007 99 T CB 1.997 70.905 68.868 0.066 0.000 1.219 99 T HN 0.347 nan 8.240 nan 0.000 0.506 100 S N 0.360 116.091 115.700 0.051 0.000 2.505 100 S HA 0.315 4.785 4.470 -0.000 0.000 0.280 100 S C 0.542 175.104 174.600 -0.063 0.000 1.197 100 S CA -0.722 57.493 58.200 0.025 0.000 1.138 100 S CB -0.654 62.576 63.200 0.049 0.000 1.010 100 S HN 0.666 nan 8.310 nan 0.000 0.480 101 N N 2.833 121.445 118.700 -0.146 0.000 2.244 101 N HA 0.081 4.821 4.740 -0.000 0.000 0.183 101 N C -0.786 174.195 175.510 -0.882 0.000 1.016 101 N CA 1.305 54.022 53.050 -0.555 0.000 0.866 101 N CB 0.070 38.180 38.487 -0.628 0.000 0.980 101 N HN 0.636 nan 8.380 nan 0.000 0.430 102 Y N -2.073 118.219 120.300 -0.013 0.000 2.534 102 Y HA 0.664 5.214 4.550 -0.000 0.000 0.345 102 Y C 0.143 176.046 175.900 0.005 0.000 1.031 102 Y CA -1.499 56.601 58.100 0.001 0.000 1.022 102 Y CB 2.206 40.658 38.460 -0.012 0.000 1.292 102 Y HN -0.179 nan 8.280 nan 0.000 0.459 103 G N 1.689 110.585 108.800 0.159 0.000 2.715 103 G HA2 0.516 4.476 3.960 -0.000 0.000 0.297 103 G HA3 0.516 4.476 3.960 -0.000 0.000 0.297 103 G C -2.698 172.237 174.900 0.058 0.000 1.386 103 G CA -0.571 44.579 45.100 0.084 0.000 1.157 103 G HN 0.601 nan 8.290 nan 0.000 0.585 104 L N 1.749 122.989 121.223 0.029 0.000 2.431 104 L HA 0.992 5.332 4.340 -0.000 0.000 0.266 104 L C -0.561 176.285 176.870 -0.039 0.000 0.978 104 L CA -0.666 54.169 54.840 -0.007 0.000 0.822 104 L CB 2.118 44.172 42.059 -0.008 0.000 1.310 104 L HN 1.493 nan 8.230 nan 0.000 0.409 105 A N 2.367 125.150 122.820 -0.061 0.000 2.500 105 A HA 0.706 5.026 4.320 -0.000 0.000 0.291 105 A C -0.772 176.744 177.584 -0.112 0.000 1.048 105 A CA 0.130 52.117 52.037 -0.083 0.000 0.791 105 A CB 1.107 20.076 19.000 -0.053 0.000 1.309 105 A HN 0.997 nan 8.150 nan 0.000 0.397 106 T N -0.782 113.668 114.554 -0.174 0.000 2.900 106 T HA 0.831 5.181 4.350 -0.000 0.000 0.295 106 T C -0.965 173.547 174.700 -0.315 0.000 1.044 106 T CA -0.557 61.396 62.100 -0.244 0.000 0.995 106 T CB 2.187 70.852 68.868 -0.338 0.000 1.072 106 T HN 0.850 nan 8.240 nan 0.000 0.473 107 E N 2.335 122.356 120.200 -0.298 0.000 2.291 107 E HA 0.420 4.770 4.350 -0.000 0.000 0.276 107 E C -1.646 174.921 176.600 -0.056 0.000 0.896 107 E CA -0.706 55.560 56.400 -0.224 0.000 0.774 107 E CB 1.734 31.392 29.700 -0.070 0.000 1.227 107 E HN 0.714 nan 8.360 nan 0.000 0.413 108 F N 1.650 121.554 119.950 -0.077 0.000 2.518 108 F HA 0.439 4.965 4.527 -0.000 0.000 0.338 108 F C 1.291 177.103 175.800 0.020 0.000 1.065 108 F CA -1.256 56.678 58.000 -0.109 0.000 1.012 108 F CB 1.319 40.157 39.000 -0.269 0.000 1.297 108 F HN 0.348 nan 8.300 nan 0.000 0.489 109 N N 0.538 119.386 118.700 0.247 0.000 2.408 109 N HA -0.002 4.737 4.740 -0.000 0.000 0.260 109 N C -0.067 175.535 175.510 0.152 0.000 1.242 109 N CA -0.654 52.493 53.050 0.162 0.000 0.959 109 N CB 0.853 39.405 38.487 0.109 0.000 1.201 109 N HN 0.593 nan 8.380 nan 0.000 0.511 110 D N 0.515 120.902 120.400 -0.023 0.000 2.123 110 D HA -0.114 4.526 4.640 -0.000 0.000 0.196 110 D C 1.007 177.152 176.300 -0.259 0.000 0.992 110 D CA 1.565 55.344 54.000 -0.368 0.000 0.833 110 D CB -0.093 40.471 40.800 -0.395 0.000 0.954 110 D HN 0.616 nan 8.370 nan 0.000 0.455 111 T N -1.256 113.255 114.554 -0.071 0.000 3.389 111 T HA 0.119 4.469 4.350 -0.000 0.000 0.238 111 T C -0.298 174.449 174.700 0.079 0.000 1.178 111 T CA -0.782 61.309 62.100 -0.014 0.000 1.117 111 T CB -0.834 68.016 68.868 -0.031 0.000 1.177 111 T HN -0.090 nan 8.240 nan 0.000 0.653 112 Y N 1.778 122.083 120.300 0.008 0.000 2.327 112 Y HA 0.586 5.136 4.550 -0.000 0.000 0.336 112 Y C 1.359 177.246 175.900 -0.021 0.000 1.035 112 Y CA -1.170 56.916 58.100 -0.024 0.000 1.165 112 Y CB 1.034 39.483 38.460 -0.018 0.000 1.181 112 Y HN 0.434 nan 8.280 nan 0.000 0.494 113 A N 4.072 126.582 122.820 -0.516 0.000 1.940 113 A HA -0.168 4.152 4.320 -0.000 0.000 0.221 113 A C 1.683 179.068 177.584 -0.332 0.000 1.190 113 A CA 1.917 53.735 52.037 -0.364 0.000 0.647 113 A CB -1.214 17.544 19.000 -0.403 0.000 0.821 113 A HN 1.044 nan 8.150 nan 0.000 0.457 114 G N -1.056 107.330 108.800 -0.691 0.000 4.464 114 G HA2 0.432 4.392 3.960 -0.000 0.000 0.297 114 G HA3 0.432 4.392 3.960 -0.000 0.000 0.297 114 G C 0.598 175.650 174.900 0.254 0.000 1.342 114 G CA 0.468 45.249 45.100 -0.530 0.000 1.335 114 G HN 0.676 nan 8.290 nan 0.000 0.609 115 G N -0.035 108.956 108.800 0.318 0.000 3.262 115 G HA2 0.174 4.134 3.960 -0.000 0.000 0.228 115 G HA3 0.174 4.134 3.960 -0.000 0.000 0.228 115 G C 1.135 176.210 174.900 0.291 0.000 1.197 115 G CA 0.269 45.631 45.100 0.437 0.000 0.819 115 G HN 0.407 nan 8.290 nan 0.000 0.531 116 S N -0.298 115.543 115.700 0.234 0.000 2.501 116 S HA 0.046 4.515 4.470 -0.000 0.000 0.220 116 S C 1.164 175.859 174.600 0.159 0.000 0.997 116 S CA 0.652 58.977 58.200 0.207 0.000 0.919 116 S CB 0.531 63.903 63.200 0.287 0.000 0.778 116 S HN 0.612 nan 8.310 nan 0.000 0.523 117 V N -2.001 118.012 119.914 0.165 0.000 2.719 117 V HA 0.844 4.964 4.120 -0.000 0.000 0.330 117 V C 0.030 176.182 176.094 0.097 0.000 1.224 117 V CA -0.192 62.166 62.300 0.097 0.000 1.314 117 V CB 0.206 32.089 31.823 0.101 0.000 1.416 117 V HN 0.187 nan 8.190 nan 0.000 0.651 118 G N -0.581 108.285 108.800 0.109 0.000 4.003 118 G HA2 0.430 4.390 3.960 -0.000 0.000 0.234 118 G HA3 0.430 4.390 3.960 -0.000 0.000 0.234 118 G C 0.283 175.259 174.900 0.126 0.000 3.841 118 G CA 0.304 45.460 45.100 0.093 0.000 0.584 118 G HN 0.913 nan 8.290 nan 0.000 0.240 119 G N 0.403 109.167 108.800 -0.060 0.000 2.535 119 G HA2 0.475 4.435 3.960 -0.000 0.000 0.210 119 G HA3 0.475 4.435 3.960 -0.000 0.000 0.210 119 G C 0.327 175.176 174.900 -0.086 0.000 1.593 119 G CA 1.202 46.269 45.100 -0.056 0.000 0.948 119 G HN 0.675 nan 8.290 nan 0.000 0.476 120 T N -0.192 114.263 114.554 -0.164 0.000 2.893 120 T HA 0.604 4.954 4.350 -0.000 0.000 0.293 120 T C -1.182 173.405 174.700 -0.188 0.000 1.027 120 T CA -0.312 61.697 62.100 -0.152 0.000 0.988 120 T CB 2.093 70.928 68.868 -0.055 0.000 1.043 120 T HN 0.178 nan 8.240 nan 0.000 0.461 121 T N 2.641 117.076 114.554 -0.198 0.000 3.103 121 T HA 0.391 4.741 4.350 -0.000 0.000 0.352 121 T C -1.267 173.353 174.700 -0.133 0.000 1.048 121 T CA -0.650 61.346 62.100 -0.172 0.000 1.175 121 T CB 0.563 69.311 68.868 -0.201 0.000 1.029 121 T HN 0.475 nan 8.240 nan 0.000 0.498 122 D N 2.053 122.390 120.400 -0.106 0.000 2.192 122 D HA 0.681 5.321 4.640 -0.000 0.000 0.246 122 D C -0.759 175.496 176.300 -0.076 0.000 1.042 122 D CA -0.346 53.606 54.000 -0.081 0.000 0.847 122 D CB 1.687 42.446 40.800 -0.069 0.000 1.186 122 D HN 0.294 nan 8.370 nan 0.000 0.461 123 L N 1.949 123.140 121.223 -0.054 0.000 2.617 123 L HA 0.310 4.650 4.340 -0.000 0.000 0.259 123 L C -1.242 175.611 176.870 -0.028 0.000 0.995 123 L CA -0.317 54.500 54.840 -0.039 0.000 0.899 123 L CB 1.072 43.124 42.059 -0.012 0.000 1.181 123 L HN 0.303 nan 8.230 nan 0.000 0.437 124 E N 2.112 122.277 120.200 -0.059 0.000 2.216 124 E HA 0.601 4.951 4.350 -0.000 0.000 0.279 124 E C -0.901 175.649 176.600 -0.083 0.000 0.997 124 E CA -0.457 55.912 56.400 -0.052 0.000 0.817 124 E CB 1.856 31.521 29.700 -0.059 0.000 1.096 124 E HN 0.401 nan 8.360 nan 0.000 0.393 125 T N 2.891 117.428 114.554 -0.029 0.000 2.893 125 T HA 0.497 4.847 4.350 -0.000 0.000 0.291 125 T C -0.912 173.791 174.700 0.005 0.000 1.028 125 T CA -0.668 61.414 62.100 -0.029 0.000 0.995 125 T CB 1.071 69.973 68.868 0.056 0.000 1.051 125 T HN 0.386 nan 8.240 nan 0.000 0.470 126 M N 3.389 122.987 119.600 -0.003 0.000 2.327 126 M HA 0.521 5.000 4.480 -0.000 0.000 0.298 126 M C -1.766 174.576 176.300 0.069 0.000 1.065 126 M CA -0.697 54.630 55.300 0.045 0.000 0.916 126 M CB 1.639 34.280 32.600 0.067 0.000 1.630 126 M HN 0.391 nan 8.290 nan 0.000 0.442 127 N N 5.254 124.008 118.700 0.090 0.000 2.417 127 N HA 0.483 5.223 4.740 -0.000 0.000 0.274 127 N C -1.924 173.673 175.510 0.145 0.000 0.987 127 N CA -0.264 52.858 53.050 0.119 0.000 0.912 127 N CB 1.624 40.161 38.487 0.083 0.000 1.177 127 N HN 0.782 nan 8.380 nan 0.000 0.490 128 L N 3.132 124.488 121.223 0.221 0.000 2.276 128 L HA 0.384 4.724 4.340 -0.000 0.000 0.286 128 L C -0.181 176.822 176.870 0.220 0.000 1.024 128 L CA -0.712 54.266 54.840 0.230 0.000 0.826 128 L CB 0.997 43.245 42.059 0.316 0.000 1.211 128 L HN 0.507 nan 8.230 nan 0.000 0.422 129 N N 4.369 123.172 118.700 0.171 0.000 2.346 129 N HA 0.578 5.318 4.740 -0.000 0.000 0.289 129 N C -1.699 173.923 175.510 0.188 0.000 1.027 129 N CA -0.500 52.654 53.050 0.173 0.000 0.864 129 N CB 1.813 40.365 38.487 0.107 0.000 1.370 129 N HN 0.520 nan 8.380 nan 0.000 0.481 130 L N 2.850 124.223 121.223 0.249 0.000 2.362 130 L HA 0.756 5.096 4.340 -0.000 0.000 0.275 130 L C -1.015 176.051 176.870 0.327 0.000 0.998 130 L CA -0.255 54.764 54.840 0.299 0.000 0.820 130 L CB 1.332 43.574 42.059 0.305 0.000 1.270 130 L HN 0.933 nan 8.230 nan 0.000 0.415 131 S N 2.313 118.196 115.700 0.305 0.000 2.588 131 S HA 0.883 5.353 4.470 -0.000 0.000 0.269 131 S C -0.731 174.046 174.600 0.296 0.000 1.157 131 S CA -0.475 57.900 58.200 0.291 0.000 0.824 131 S CB 1.648 64.954 63.200 0.177 0.000 1.126 131 S HN 0.824 nan 8.310 nan 0.000 0.464 132 G N -0.424 108.559 108.800 0.305 0.000 2.519 132 G HA2 0.841 4.801 3.960 -0.000 0.000 0.307 132 G HA3 0.841 4.801 3.960 -0.000 0.000 0.307 132 G C -0.892 174.175 174.900 0.277 0.000 1.266 132 G CA -0.592 44.702 45.100 0.323 0.000 0.970 132 G HN 1.299 nan 8.290 nan 0.000 0.481 133 A N 0.473 123.455 122.820 0.270 0.000 2.413 133 A HA 0.803 5.123 4.320 -0.000 0.000 0.307 133 A C -1.699 176.034 177.584 0.248 0.000 1.087 133 A CA -0.745 51.432 52.037 0.234 0.000 0.750 133 A CB 1.536 20.626 19.000 0.150 0.000 1.296 133 A HN 1.084 nan 8.150 nan 0.000 0.423 134 Y N 1.230 121.568 120.300 0.064 0.000 2.446 134 Y HA 0.699 5.249 4.550 -0.000 0.000 0.345 134 Y C -0.046 175.863 175.900 0.016 0.000 0.984 134 Y CA -0.930 57.085 58.100 -0.142 0.000 1.058 134 Y CB 1.345 39.712 38.460 -0.155 0.000 1.220 134 Y HN 0.824 nan 8.280 nan 0.000 0.455 135 R N 6.404 126.522 120.500 -0.637 0.000 2.494 135 R HA 0.424 4.764 4.340 -0.000 0.000 0.305 135 R C -1.239 174.506 176.300 -0.924 0.000 0.959 135 R CA -0.673 55.090 56.100 -0.563 0.000 0.864 135 R CB 1.411 31.580 30.300 -0.218 0.000 1.159 135 R HN 0.883 nan 8.270 nan 0.000 0.446 136 L N 2.880 123.771 121.223 -0.553 0.000 3.229 136 L HA 0.521 4.861 4.340 -0.000 0.000 0.286 136 L C -1.023 175.845 176.870 -0.003 0.000 1.239 136 L CA -0.038 54.634 54.840 -0.281 0.000 1.035 136 L CB 0.133 42.124 42.059 -0.114 0.000 1.408 136 L HN 0.826 nan 8.230 nan 0.000 0.593 137 N N -1.150 117.559 118.700 0.014 0.000 4.851 137 N HA -0.011 4.729 4.740 -0.000 0.000 0.190 137 N C -0.433 175.121 175.510 0.075 0.000 1.101 137 N CA -0.225 52.878 53.050 0.088 0.000 0.958 137 N CB 0.309 38.910 38.487 0.190 0.000 1.570 137 N HN -0.030 nan 8.380 nan 0.000 0.601 138 N N 0.931 119.670 118.700 0.066 0.000 2.322 138 N HA -0.213 4.527 4.740 -0.000 0.000 0.189 138 N C 1.123 176.653 175.510 0.034 0.000 1.012 138 N CA 1.891 54.963 53.050 0.036 0.000 0.880 138 N CB -0.127 38.384 38.487 0.039 0.000 0.967 138 N HN 0.526 nan 8.380 nan 0.000 0.439 139 A N -0.192 122.697 122.820 0.116 0.000 1.969 139 A HA 0.152 4.472 4.320 -0.000 0.000 0.205 139 A C 0.110 177.704 177.584 0.017 0.000 1.364 139 A CA -0.200 51.902 52.037 0.109 0.000 0.756 139 A CB -0.270 18.925 19.000 0.325 0.000 0.988 139 A HN 0.169 nan 8.150 nan 0.000 0.490 140 W N 1.112 122.424 121.300 0.021 0.000 2.316 140 W HA 0.643 5.303 4.660 -0.000 0.000 0.311 140 W C -0.317 176.024 176.519 -0.297 0.000 1.217 140 W CA 0.098 57.358 57.345 -0.142 0.000 1.199 140 W CB 1.090 30.484 29.460 -0.109 0.000 1.202 140 W HN 0.085 nan 8.180 nan 0.000 0.528 141 S N 2.858 118.338 115.700 -0.367 0.000 2.548 141 S HA 0.674 5.144 4.470 -0.000 0.000 0.276 141 S C -1.536 172.794 174.600 -0.451 0.000 1.129 141 S CA -0.820 57.202 58.200 -0.297 0.000 0.931 141 S CB 1.012 64.114 63.200 -0.164 0.000 1.068 141 S HN 0.146 nan 8.310 nan 0.000 0.480 142 F N 0.857 120.845 119.950 0.062 0.000 2.529 142 F HA 0.762 5.289 4.527 -0.000 0.000 0.320 142 F C 0.676 176.562 175.800 0.143 0.000 1.118 142 F CA -0.864 57.219 58.000 0.140 0.000 0.915 142 F CB 1.672 40.791 39.000 0.198 0.000 1.161 142 F HN 0.691 nan 8.300 nan 0.000 0.445 143 G N 2.288 111.256 108.800 0.279 0.000 2.453 143 G HA2 0.753 4.713 3.960 -0.000 0.000 0.323 143 G HA3 0.753 4.713 3.960 -0.000 0.000 0.323 143 G C -2.034 172.987 174.900 0.202 0.000 1.198 143 G CA -0.946 44.283 45.100 0.215 0.000 0.959 143 G HN 0.841 nan 8.290 nan 0.000 0.482 144 L N 0.984 122.311 121.223 0.173 0.000 2.513 144 L HA 0.864 5.204 4.340 -0.000 0.000 0.261 144 L C -0.216 176.681 176.870 0.046 0.000 0.945 144 L CA -0.442 54.458 54.840 0.100 0.000 0.848 144 L CB 2.048 44.166 42.059 0.098 0.000 1.334 144 L HN 0.909 nan 8.230 nan 0.000 0.407 145 G N 2.158 110.891 108.800 -0.111 0.000 2.725 145 G HA2 0.733 4.693 3.960 -0.000 0.000 0.288 145 G HA3 0.733 4.693 3.960 -0.000 0.000 0.288 145 G C -2.074 172.581 174.900 -0.408 0.000 1.399 145 G CA -0.610 44.446 45.100 -0.073 0.000 0.859 145 G HN 0.386 nan 8.290 nan 0.000 0.479 146 F N -0.258 119.796 119.950 0.174 0.000 2.551 146 F HA 0.545 5.072 4.527 0.000 0.000 0.316 146 F C -0.208 175.701 175.800 0.182 0.000 1.089 146 F CA -1.016 57.097 58.000 0.188 0.000 0.915 146 F CB 2.679 41.764 39.000 0.141 0.000 1.186 146 F HN 0.231 nan 8.300 nan 0.000 0.456 147 N N 1.012 119.915 118.700 0.339 0.000 2.269 147 N HA 0.751 5.491 4.740 -0.000 0.000 0.304 147 N C -1.403 174.364 175.510 0.429 0.000 1.072 147 N CA -0.854 52.377 53.050 0.302 0.000 0.802 147 N CB 2.157 40.752 38.487 0.180 0.000 1.348 147 N HN 0.703 nan 8.380 nan 0.000 0.484 148 A N 1.225 124.316 122.820 0.453 0.000 2.310 148 A HA 0.609 4.929 4.320 -0.000 0.000 0.304 148 A C -0.914 176.954 177.584 0.475 0.000 1.231 148 A CA -0.568 51.847 52.037 0.630 0.000 0.799 148 A CB 0.482 19.903 19.000 0.702 0.000 1.162 148 A HN 0.445 nan 8.150 nan 0.000 0.486 149 V N 3.049 123.126 119.914 0.273 0.000 2.435 149 V HA 0.284 4.404 4.120 -0.000 0.000 0.290 149 V C -0.937 175.138 176.094 -0.032 0.000 1.030 149 V CA -0.445 61.924 62.300 0.115 0.000 0.881 149 V CB 1.423 33.261 31.823 0.026 0.000 0.983 149 V HN 0.767 nan 8.190 nan 0.000 0.445 150 Y N 4.563 124.574 120.300 -0.480 0.000 2.353 150 Y HA 0.697 5.247 4.550 0.000 0.000 0.340 150 Y C 0.159 175.793 175.900 -0.443 0.000 0.972 150 Y CA -1.302 56.224 58.100 -0.956 0.000 1.157 150 Y CB 1.096 38.678 38.460 -1.464 0.000 1.157 150 Y HN 0.667 nan 8.280 nan 0.000 0.495 151 A N 7.745 130.235 122.820 -0.549 0.000 2.287 151 A HA 0.699 5.019 4.320 -0.000 0.000 0.317 151 A C -0.686 176.658 177.584 -0.399 0.000 1.220 151 A CA -0.932 50.903 52.037 -0.336 0.000 0.835 151 A CB 0.510 19.454 19.000 -0.093 0.000 1.180 151 A HN 0.819 nan 8.150 nan 0.000 0.500 152 R N 1.846 122.108 120.500 -0.398 0.000 2.310 152 R HA 0.618 4.958 4.340 -0.000 0.000 0.324 152 R C -0.495 175.671 176.300 -0.222 0.000 0.955 152 R CA -0.201 55.676 56.100 -0.372 0.000 0.830 152 R CB 1.911 31.988 30.300 -0.372 0.000 1.154 152 R HN 0.751 nan 8.270 nan 0.000 0.458 153 A N 3.110 125.752 122.820 -0.297 0.000 2.365 153 A HA 0.569 4.889 4.320 -0.000 0.000 0.318 153 A C -0.893 176.526 177.584 -0.276 0.000 1.091 153 A CA -0.735 51.164 52.037 -0.230 0.000 0.763 153 A CB 1.544 20.465 19.000 -0.132 0.000 1.248 153 A HN 0.619 nan 8.150 nan 0.000 0.442 154 K N 2.320 122.605 120.400 -0.191 0.000 2.443 154 K HA 0.721 5.041 4.320 -0.000 0.000 0.252 154 K C -1.962 174.532 176.600 -0.175 0.000 0.933 154 K CA -0.406 55.766 56.287 -0.192 0.000 0.792 154 K CB 1.266 33.689 32.500 -0.128 0.000 1.185 154 K HN 0.687 nan 8.250 nan 0.000 0.425 155 I N 3.120 123.562 120.570 -0.214 0.000 2.534 155 I HA 0.294 4.464 4.170 -0.000 0.000 0.288 155 I C -1.013 174.985 176.117 -0.199 0.000 1.077 155 I CA -0.574 60.614 61.300 -0.187 0.000 1.051 155 I CB 2.269 40.173 38.000 -0.161 0.000 1.234 155 I HN 0.588 nan 8.210 nan 0.000 0.425 156 E N 5.867 125.941 120.200 -0.211 0.000 2.263 156 E HA 0.555 4.905 4.350 -0.000 0.000 0.268 156 E C -1.279 175.048 176.600 -0.456 0.000 0.884 156 E CA -1.027 55.186 56.400 -0.312 0.000 0.766 156 E CB 2.478 32.001 29.700 -0.295 0.000 1.196 156 E HN 0.282 nan 8.360 nan 0.000 0.416 157 R N 2.273 122.461 120.500 -0.519 0.000 2.686 157 R HA 0.568 4.908 4.340 -0.000 0.000 0.283 157 R C -1.108 174.889 176.300 -0.505 0.000 0.978 157 R CA -0.633 55.223 56.100 -0.407 0.000 0.897 157 R CB 1.043 31.256 30.300 -0.145 0.000 1.192 157 R HN 0.436 nan 8.270 nan 0.000 0.457 158 F N -0.814 119.193 119.950 0.095 0.000 2.613 158 F HA 0.478 5.005 4.527 -0.000 0.000 0.342 158 F C 1.426 177.286 175.800 0.100 0.000 1.066 158 F CA -1.031 57.024 58.000 0.092 0.000 1.002 158 F CB 1.292 40.351 39.000 0.099 0.000 1.319 158 F HN 0.590 nan 8.300 nan 0.000 0.495 159 A N 0.658 123.669 122.820 0.318 0.000 2.239 159 A HA 0.331 4.651 4.320 -0.000 0.000 0.209 159 A C 1.705 179.407 177.584 0.197 0.000 1.171 159 A CA 0.953 53.113 52.037 0.205 0.000 0.768 159 A CB -1.533 17.557 19.000 0.150 0.000 0.790 159 A HN 1.220 nan 8.150 nan 0.000 0.478 160 G N 1.191 110.128 108.800 0.227 0.000 2.702 160 G HA2 -0.446 3.514 3.960 -0.000 0.000 0.342 160 G HA3 -0.446 3.514 3.960 -0.000 0.000 0.342 160 G C 0.332 175.300 174.900 0.114 0.000 1.258 160 G CA 1.240 46.440 45.100 0.168 0.000 0.990 160 G HN 1.145 nan 8.290 nan 0.000 0.548 161 D N 0.012 120.493 120.400 0.135 0.000 2.804 161 D HA 0.435 5.075 4.640 -0.000 0.000 0.308 161 D C 1.797 178.166 176.300 0.115 0.000 1.371 161 D CA -0.118 53.943 54.000 0.101 0.000 0.823 161 D CB -0.147 40.698 40.800 0.075 0.000 1.126 161 D HN 0.471 nan 8.370 nan 0.000 0.467 162 L N 0.410 121.712 121.223 0.132 0.000 1.994 162 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 162 L C 2.606 179.508 176.870 0.053 0.000 1.071 162 L CA 1.841 56.739 54.840 0.098 0.000 0.745 162 L CB -0.760 41.363 42.059 0.107 0.000 0.892 162 L HN 0.390 nan 8.230 nan 0.000 0.431 163 G N -0.830 108.002 108.800 0.052 0.000 2.517 163 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.222 163 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.222 163 G C 1.483 176.396 174.900 0.021 0.000 1.109 163 G CA 0.583 45.703 45.100 0.033 0.000 0.746 163 G HN 0.456 nan 8.290 nan 0.000 0.576 164 Q N -0.769 119.044 119.800 0.023 0.000 2.369 164 Q HA 0.214 4.554 4.340 -0.000 0.000 0.206 164 Q C 2.373 178.371 176.000 -0.003 0.000 0.963 164 Q CA 0.309 56.117 55.803 0.009 0.000 0.894 164 Q CB 0.022 28.766 28.738 0.011 0.000 0.965 164 Q HN 0.478 nan 8.270 nan 0.000 0.475 165 L N -1.198 120.022 121.223 -0.005 0.000 2.286 165 L HA -0.024 4.316 4.340 -0.000 0.000 0.203 165 L C 2.103 178.960 176.870 -0.021 0.000 1.068 165 L CA 0.195 55.017 54.840 -0.029 0.000 0.811 165 L CB -0.094 41.929 42.059 -0.060 0.000 0.989 165 L HN 0.014 nan 8.230 nan 0.000 0.467 166 V N 0.686 120.595 119.914 -0.008 0.000 2.392 166 V HA -0.319 3.801 4.120 -0.000 0.000 0.249 166 V C 2.682 178.773 176.094 -0.004 0.000 1.059 166 V CA 1.913 64.212 62.300 -0.003 0.000 1.051 166 V CB -1.037 30.791 31.823 0.008 0.000 0.658 166 V HN 0.462 nan 8.190 nan 0.000 0.455 167 A N 0.898 123.717 122.820 -0.003 0.000 1.821 167 A HA -0.064 4.256 4.320 -0.000 0.000 0.215 167 A C 2.509 180.088 177.584 -0.008 0.000 1.216 167 A CA 1.793 53.828 52.037 -0.003 0.000 0.615 167 A CB -1.661 17.338 19.000 -0.001 0.000 0.862 167 A HN 0.528 nan 8.150 nan 0.000 0.450 168 G N -1.170 107.623 108.800 -0.012 0.000 2.581 168 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.223 168 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.223 168 G C 1.544 176.433 174.900 -0.018 0.000 1.094 168 G CA 1.729 46.819 45.100 -0.016 0.000 0.736 168 G HN 0.586 nan 8.290 nan 0.000 0.588 169 Q N 0.276 120.065 119.800 -0.018 0.000 2.008 169 Q HA 0.119 4.459 4.340 -0.000 0.000 0.196 169 Q C 2.538 178.530 176.000 -0.012 0.000 0.973 169 Q CA 0.929 56.721 55.803 -0.018 0.000 0.826 169 Q CB -0.348 28.379 28.738 -0.019 0.000 0.894 169 Q HN 0.517 nan 8.270 nan 0.000 0.439 170 I N 0.303 120.867 120.570 -0.009 0.000 2.423 170 I HA -0.179 3.991 4.170 -0.000 0.000 0.254 170 I C 0.690 176.803 176.117 -0.006 0.000 1.151 170 I CA 0.564 61.861 61.300 -0.006 0.000 1.421 170 I CB -0.250 37.748 38.000 -0.003 0.000 1.079 170 I HN 0.265 nan 8.210 nan 0.000 0.431 171 M N 1.062 120.658 119.600 -0.008 0.000 3.607 171 M HA 0.104 4.584 4.480 -0.000 0.000 0.206 171 M C 0.871 177.165 176.300 -0.009 0.000 1.314 171 M CA 0.860 56.155 55.300 -0.008 0.000 1.526 171 M CB -0.425 32.171 32.600 -0.008 0.000 1.101 171 M HN 0.401 nan 8.290 nan 0.000 0.539 172 Q N -0.772 119.023 119.800 -0.009 0.000 1.773 172 Q HA 0.050 4.390 4.340 -0.000 0.000 0.185 172 Q C 0.018 176.013 176.000 -0.008 0.000 0.660 172 Q CA 0.089 55.886 55.803 -0.010 0.000 0.761 172 Q CB 0.581 29.311 28.738 -0.013 0.000 1.213 172 Q HN 0.492 nan 8.270 nan 0.000 0.399 173 S N 0.820 116.516 115.700 -0.007 0.000 2.632 173 S HA 0.320 4.790 4.470 -0.000 0.000 0.267 173 S C -1.554 173.043 174.600 -0.005 0.000 1.276 173 S CA -0.770 57.427 58.200 -0.006 0.000 0.998 173 S CB 0.950 64.147 63.200 -0.005 0.000 0.953 173 S HN 0.125 nan 8.310 nan 0.000 0.547 174 P HA -0.102 nan 4.420 nan 0.000 0.218 174 P C 0.995 178.293 177.300 -0.002 0.000 1.146 174 P CA 1.491 64.589 63.100 -0.003 0.000 0.813 174 P CB -0.353 31.345 31.700 -0.002 0.000 0.778 175 A N -0.244 122.575 122.820 -0.002 0.000 2.258 175 A HA 0.220 4.540 4.320 -0.000 0.000 0.206 175 A C 2.127 179.710 177.584 -0.002 0.000 1.222 175 A CA 0.806 52.843 52.037 -0.001 0.000 0.822 175 A CB -1.428 17.572 19.000 -0.001 0.000 0.804 175 A HN 0.287 nan 8.150 nan 0.000 0.483 176 G N -0.478 108.320 108.800 -0.003 0.000 2.605 176 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.215 176 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.215 176 G C 1.331 176.230 174.900 -0.002 0.000 1.279 176 G CA 0.936 46.034 45.100 -0.003 0.000 0.831 176 G HN 0.444 nan 8.290 nan 0.000 0.560 177 Q N 0.562 120.361 119.800 -0.003 0.000 2.118 177 Q HA -0.074 4.266 4.340 -0.000 0.000 0.211 177 Q C 1.586 177.585 176.000 -0.001 0.000 0.998 177 Q CA 1.145 56.947 55.803 -0.002 0.000 0.872 177 Q CB -1.398 27.338 28.738 -0.002 0.000 0.925 177 Q HN 0.410 nan 8.270 nan 0.000 0.414 178 T N 1.683 116.237 114.554 -0.001 0.000 2.830 178 T HA -0.124 4.226 4.350 -0.000 0.000 0.282 178 T C 1.126 175.826 174.700 -0.000 0.000 1.024 178 T CA 0.780 62.880 62.100 -0.000 0.000 1.144 178 T CB 0.283 69.151 68.868 0.000 0.000 1.035 178 T HN 0.502 nan 8.240 nan 0.000 0.507 179 Q N 1.946 121.746 119.800 0.000 0.000 2.392 179 Q HA 0.060 4.400 4.340 -0.000 0.000 0.203 179 Q C 1.724 177.725 176.000 0.001 0.000 0.917 179 Q CA 0.079 55.882 55.803 0.001 0.000 0.939 179 Q CB 0.174 28.912 28.738 0.000 0.000 1.063 179 Q HN 0.475 nan 8.270 nan 0.000 0.516 180 Q N 0.407 120.208 119.800 0.001 0.000 2.389 180 Q HA 0.040 4.380 4.340 -0.000 0.000 0.204 180 Q C 1.533 177.534 176.000 0.002 0.000 0.944 180 Q CA 1.324 57.129 55.803 0.002 0.000 0.908 180 Q CB 0.394 29.134 28.738 0.002 0.000 1.002 180 Q HN 0.597 nan 8.270 nan 0.000 0.493 181 G N 0.349 109.150 108.800 0.002 0.000 2.719 181 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.211 181 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.211 181 G C 1.289 176.190 174.900 0.001 0.000 1.140 181 G CA 0.486 45.587 45.100 0.002 0.000 0.790 181 G HN 0.462 nan 8.290 nan 0.000 0.529 182 Q N 0.793 120.593 119.800 0.001 0.000 2.133 182 Q HA -0.122 4.218 4.340 -0.000 0.000 0.208 182 Q C 2.468 178.469 176.000 0.002 0.000 0.991 182 Q CA 2.176 57.979 55.803 0.001 0.000 0.867 182 Q CB -0.573 28.165 28.738 0.001 0.000 0.911 182 Q HN 0.285 nan 8.270 nan 0.000 0.417 183 A N 1.779 124.601 122.820 0.003 0.000 1.849 183 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 183 A C 2.246 179.833 177.584 0.005 0.000 1.202 183 A CA 1.691 53.731 52.037 0.004 0.000 0.629 183 A CB -0.846 18.157 19.000 0.005 0.000 0.834 183 A HN 0.455 nan 8.150 nan 0.000 0.447 184 L N -0.703 120.523 121.223 0.005 0.000 2.081 184 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 184 L C 3.063 179.936 176.870 0.004 0.000 1.080 184 L CA 2.060 56.903 54.840 0.005 0.000 0.754 184 L CB -1.909 40.153 42.059 0.005 0.000 0.893 184 L HN 0.517 nan 8.230 nan 0.000 0.433 185 A N -0.120 122.701 122.820 0.003 0.000 1.852 185 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 185 A C 1.913 179.499 177.584 0.002 0.000 1.215 185 A CA 2.074 54.112 52.037 0.001 0.000 0.641 185 A CB -0.810 18.190 19.000 -0.000 0.000 0.838 185 A HN 0.430 nan 8.150 nan 0.000 0.450 186 A N -3.409 119.413 122.820 0.003 0.000 2.918 186 A HA 0.433 4.753 4.320 -0.000 0.000 0.217 186 A C 1.568 179.156 177.584 0.006 0.000 1.936 186 A CA 1.245 53.285 52.037 0.004 0.000 0.878 186 A CB -0.808 18.193 19.000 0.003 0.000 1.828 186 A HN 1.208 nan 8.150 nan 0.000 0.716 187 T N -2.069 112.490 114.554 0.007 0.000 10.123 187 T HA -0.323 4.027 4.350 -0.000 0.000 0.405 187 T C 1.358 176.066 174.700 0.013 0.000 1.550 187 T CA 2.781 64.887 62.100 0.010 0.000 2.509 187 T CB -1.741 67.132 68.868 0.009 0.000 2.883 187 T HN 1.615 nan 8.240 nan 0.000 1.132 188 A N 0.464 123.291 122.820 0.013 0.000 1.944 188 A HA 0.364 4.684 4.320 -0.000 0.000 0.207 188 A C 1.854 179.448 177.584 0.017 0.000 1.265 188 A CA 1.392 53.439 52.037 0.016 0.000 0.712 188 A CB -0.348 18.660 19.000 0.013 0.000 0.915 188 A HN 0.452 nan 8.150 nan 0.000 0.470 189 N N 0.289 118.995 118.700 0.011 0.000 2.381 189 N HA -0.040 4.700 4.740 -0.000 0.000 0.182 189 N C 1.621 177.137 175.510 0.010 0.000 1.025 189 N CA 1.318 54.373 53.050 0.009 0.000 0.888 189 N CB -0.191 38.298 38.487 0.004 0.000 0.965 189 N HN 0.382 nan 8.380 nan 0.000 0.438 190 G N 0.264 109.071 108.800 0.011 0.000 2.408 190 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.217 190 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.217 190 G C 0.574 175.482 174.900 0.014 0.000 1.150 190 G CA -0.032 45.074 45.100 0.010 0.000 0.776 190 G HN 0.279 nan 8.290 nan 0.000 0.542 191 I N 2.431 123.014 120.570 0.021 0.000 2.845 191 I HA -0.062 4.108 4.170 -0.000 0.000 0.290 191 I C -0.255 175.878 176.117 0.027 0.000 1.202 191 I CA 0.025 61.342 61.300 0.028 0.000 1.406 191 I CB 0.307 38.331 38.000 0.039 0.000 1.383 191 I HN 0.136 nan 8.210 nan 0.000 0.549 192 D N 5.903 126.316 120.400 0.021 0.000 2.417 192 D HA -0.014 4.626 4.640 -0.000 0.000 0.250 192 D C 0.672 176.981 176.300 0.014 0.000 1.166 192 D CA 0.110 54.116 54.000 0.009 0.000 0.881 192 D CB 0.873 41.672 40.800 -0.002 0.000 1.164 192 D HN 0.575 nan 8.370 nan 0.000 0.467 193 S N 2.232 117.935 115.700 0.005 0.000 3.797 193 S HA -0.051 4.419 4.470 -0.000 0.000 0.187 193 S C 0.637 175.213 174.600 -0.040 0.000 1.165 193 S CA -0.419 57.788 58.200 0.011 0.000 1.013 193 S CB -0.714 62.486 63.200 0.001 0.000 1.456 193 S HN 0.635 nan 8.310 nan 0.000 0.442 194 N N -2.202 116.466 118.700 -0.053 0.000 1.926 194 N HA -0.087 4.653 4.740 -0.000 0.000 0.236 194 N C -0.913 174.537 175.510 -0.099 0.000 1.483 194 N CA -0.198 52.694 53.050 -0.263 0.000 0.857 194 N CB -0.884 37.410 38.487 -0.323 0.000 1.084 194 N HN 0.173 nan 8.380 nan 0.000 0.647 195 T N 1.823 116.416 114.554 0.065 0.000 2.765 195 T HA 0.039 4.389 4.350 -0.000 0.000 0.284 195 T C 0.159 175.039 174.700 0.300 0.000 0.946 195 T CA 0.081 62.259 62.100 0.129 0.000 1.185 195 T CB 0.470 69.398 68.868 0.099 0.000 0.887 195 T HN 0.145 nan 8.240 nan 0.000 0.532 196 K N 2.140 122.761 120.400 0.369 0.000 2.511 196 K HA 0.019 4.339 4.320 -0.000 0.000 0.280 196 K C 1.007 177.729 176.600 0.202 0.000 1.008 196 K CA 0.415 56.963 56.287 0.434 0.000 1.050 196 K CB 0.281 32.959 32.500 0.296 0.000 0.889 196 K HN 0.599 nan 8.250 nan 0.000 0.484 197 T N 1.239 115.863 114.554 0.116 0.000 3.337 197 T HA 0.424 4.774 4.350 -0.000 0.000 0.299 197 T C -1.479 173.233 174.700 0.019 0.000 0.998 197 T CA 0.063 62.207 62.100 0.073 0.000 0.948 197 T CB 0.201 69.125 68.868 0.094 0.000 1.170 197 T HN 0.621 nan 8.240 nan 0.000 0.508 198 A N 1.338 124.151 122.820 -0.012 0.000 2.401 198 A HA 0.504 4.824 4.320 -0.000 0.000 0.313 198 A C -1.430 176.143 177.584 -0.018 0.000 1.013 198 A CA -0.685 51.336 52.037 -0.027 0.000 1.034 198 A CB 0.112 19.072 19.000 -0.067 0.000 1.324 198 A HN 0.514 nan 8.150 nan 0.000 0.366 199 H N 1.766 120.791 119.070 -0.075 0.000 3.172 199 H HA 0.721 5.276 4.556 -0.000 0.000 0.322 199 H C -1.868 173.422 175.328 -0.064 0.000 1.003 199 H CA -0.358 55.644 56.048 -0.077 0.000 1.466 199 H CB 0.848 30.582 29.762 -0.047 0.000 1.673 199 H HN 0.571 nan 8.280 nan 0.000 0.512 200 L N 5.309 126.236 121.223 -0.493 0.000 2.491 200 L HA 0.386 4.726 4.340 -0.000 0.000 0.267 200 L C -0.838 175.748 176.870 -0.474 0.000 0.971 200 L CA -0.494 54.120 54.840 -0.377 0.000 0.857 200 L CB 1.490 43.441 42.059 -0.181 0.000 1.226 200 L HN 0.610 nan 8.230 nan 0.000 0.408 201 N N 2.197 120.601 118.700 -0.493 0.000 2.225 201 N HA 0.862 5.602 4.740 -0.000 0.000 0.298 201 N C -0.922 174.372 175.510 -0.361 0.000 1.076 201 N CA -0.165 52.636 53.050 -0.416 0.000 0.792 201 N CB 3.113 41.391 38.487 -0.348 0.000 1.498 201 N HN 0.670 nan 8.380 nan 0.000 0.474 202 G N 1.341 109.857 108.800 -0.473 0.000 2.466 202 G HA2 0.300 4.260 3.960 -0.000 0.000 0.291 202 G HA3 0.300 4.260 3.960 -0.000 0.000 0.291 202 G C -2.047 172.500 174.900 -0.588 0.000 1.460 202 G CA -0.633 44.182 45.100 -0.476 0.000 0.791 202 G HN 0.566 nan 8.290 nan 0.000 0.505 203 N N -0.122 118.381 118.700 -0.328 0.000 2.240 203 N HA 0.817 5.557 4.740 -0.000 0.000 0.302 203 N C -0.724 174.803 175.510 0.029 0.000 1.106 203 N CA -0.530 52.381 53.050 -0.231 0.000 0.778 203 N CB 2.263 40.663 38.487 -0.145 0.000 1.431 203 N HN 0.713 nan 8.380 nan 0.000 0.479 204 Q N -0.046 119.811 119.800 0.094 0.000 2.666 204 Q HA 0.420 4.760 4.340 -0.000 0.000 0.276 204 Q C -2.220 173.863 176.000 0.139 0.000 0.952 204 Q CA -0.499 55.455 55.803 0.252 0.000 0.850 204 Q CB 0.779 29.718 28.738 0.335 0.000 1.512 204 Q HN 0.571 nan 8.270 nan 0.000 0.395 205 W N 1.186 122.525 121.300 0.064 0.000 2.469 205 W HA 0.805 5.465 4.660 0.000 0.000 0.320 205 W C 0.661 176.874 176.519 -0.511 0.000 1.086 205 W CA -0.191 57.074 57.345 -0.132 0.000 1.211 205 W CB 2.002 31.380 29.460 -0.138 0.000 1.298 205 W HN 0.693 nan 8.180 nan 0.000 0.525 206 G N 1.499 110.093 108.800 -0.344 0.000 2.511 206 G HA2 0.813 4.773 3.960 -0.000 0.000 0.318 206 G HA3 0.813 4.773 3.960 -0.000 0.000 0.318 206 G C -1.975 172.536 174.900 -0.647 0.000 1.210 206 G CA -0.603 44.216 45.100 -0.469 0.000 0.969 206 G HN 0.246 nan 8.290 nan 0.000 0.484 207 F N -0.855 119.180 119.950 0.142 0.000 2.603 207 F HA 0.877 5.404 4.527 0.000 0.000 0.317 207 F C 0.579 176.452 175.800 0.121 0.000 1.066 207 F CA -0.595 57.499 58.000 0.156 0.000 0.941 207 F CB 2.615 41.714 39.000 0.164 0.000 1.291 207 F HN 0.912 nan 8.300 nan 0.000 0.472 208 G N 0.015 109.041 108.800 0.376 0.000 2.355 208 G HA2 0.372 4.332 3.960 -0.000 0.000 0.296 208 G HA3 0.372 4.332 3.960 -0.000 0.000 0.296 208 G C -1.942 173.103 174.900 0.241 0.000 1.507 208 G CA -1.106 44.137 45.100 0.238 0.000 0.823 208 G HN 0.719 nan 8.290 nan 0.000 0.569 209 W N 0.115 121.386 121.300 -0.049 0.000 2.879 209 W HA 0.836 5.496 4.660 0.000 0.000 0.491 209 W C -0.248 176.135 176.519 -0.227 0.000 1.615 209 W CA -0.297 56.930 57.345 -0.197 0.000 1.532 209 W CB 0.334 29.620 29.460 -0.289 0.000 2.340 209 W HN 1.075 nan 8.180 nan 0.000 0.706 210 N N 0.151 118.878 118.700 0.046 0.000 3.993 210 N HA 0.398 5.138 4.740 -0.000 0.000 0.204 210 N C -2.166 173.403 175.510 0.098 0.000 1.071 210 N CA -0.321 52.653 53.050 -0.127 0.000 1.076 210 N CB 1.011 39.376 38.487 -0.204 0.000 1.644 210 N HN 0.769 nan 8.380 nan 0.000 0.650 211 A N 0.650 123.577 122.820 0.179 0.000 2.430 211 A HA 1.000 5.320 4.320 -0.000 0.000 0.300 211 A C -0.059 177.639 177.584 0.189 0.000 1.124 211 A CA -0.217 51.960 52.037 0.233 0.000 0.766 211 A CB 1.668 20.889 19.000 0.368 0.000 1.328 211 A HN 1.009 nan 8.150 nan 0.000 0.424 212 G N -0.886 108.025 108.800 0.185 0.000 2.533 212 G HA2 0.613 4.573 3.960 -0.000 0.000 0.304 212 G HA3 0.613 4.573 3.960 -0.000 0.000 0.304 212 G C -0.949 174.049 174.900 0.163 0.000 1.263 212 G CA -0.386 44.799 45.100 0.141 0.000 0.964 212 G HN 0.648 nan 8.290 nan 0.000 0.479 213 I N 1.654 122.274 120.570 0.084 0.000 2.884 213 I HA 0.097 4.267 4.170 -0.000 0.000 0.317 213 I C -0.490 175.541 176.117 -0.144 0.000 1.498 213 I CA -0.335 60.960 61.300 -0.008 0.000 0.796 213 I CB 1.142 39.232 38.000 0.151 0.000 2.162 213 I HN 0.279 nan 8.210 nan 0.000 0.603 214 L N 2.921 124.042 121.223 -0.171 0.000 2.490 214 L HA 0.160 4.500 4.340 -0.000 0.000 0.274 214 L C -0.931 175.747 176.870 -0.320 0.000 1.201 214 L CA 0.812 55.533 54.840 -0.199 0.000 0.869 214 L CB 0.146 42.101 42.059 -0.172 0.000 1.123 214 L HN 0.315 nan 8.230 nan 0.000 0.484 215 Y N 4.534 124.550 120.300 -0.472 0.000 2.442 215 Y HA 0.570 5.120 4.550 -0.000 0.000 0.344 215 Y C -1.119 174.560 175.900 -0.368 0.000 0.976 215 Y CA -0.758 56.926 58.100 -0.693 0.000 1.040 215 Y CB 1.483 39.335 38.460 -1.013 0.000 1.228 215 Y HN 0.772 nan 8.280 nan 0.000 0.451 216 E N 6.742 126.427 120.200 -0.858 0.000 2.265 216 E HA 0.217 4.567 4.350 -0.000 0.000 0.262 216 E C -0.481 175.749 176.600 -0.617 0.000 0.889 216 E CA -0.740 55.247 56.400 -0.689 0.000 0.789 216 E CB 1.501 30.992 29.700 -0.349 0.000 1.221 216 E HN 0.869 nan 8.360 nan 0.000 0.414 217 L N 0.730 121.604 121.223 -0.581 0.000 2.549 217 L HA 0.093 4.433 4.340 -0.000 0.000 0.229 217 L C -0.164 176.634 176.870 -0.120 0.000 1.158 217 L CA 0.838 55.526 54.840 -0.253 0.000 0.842 217 L CB -1.400 40.587 42.059 -0.119 0.000 0.952 217 L HN 0.696 nan 8.230 nan 0.000 0.452 218 D N -4.560 115.754 120.400 -0.143 0.000 2.943 218 D HA 0.022 4.662 4.640 -0.000 0.000 0.331 218 D C 0.004 176.252 176.300 -0.087 0.000 1.375 218 D CA -0.789 53.160 54.000 -0.085 0.000 0.746 218 D CB 0.199 40.971 40.800 -0.046 0.000 1.322 218 D HN -0.398 nan 8.370 nan 0.000 0.454 219 K N -0.623 119.738 120.400 -0.064 0.000 2.360 219 K HA 0.036 4.356 4.320 -0.000 0.000 0.201 219 K C 0.388 176.964 176.600 -0.040 0.000 1.046 219 K CA 0.870 57.119 56.287 -0.064 0.000 0.940 219 K CB -0.611 31.855 32.500 -0.056 0.000 0.748 219 K HN 0.369 nan 8.250 nan 0.000 0.465 220 N N 0.397 119.081 118.700 -0.027 0.000 2.171 220 N HA 0.036 4.776 4.740 -0.000 0.000 0.212 220 N C -0.695 174.800 175.510 -0.026 0.000 1.184 220 N CA -0.013 53.041 53.050 0.006 0.000 0.888 220 N CB 0.711 39.192 38.487 -0.009 0.000 1.038 220 N HN 0.064 nan 8.380 nan 0.000 0.517 221 N N 1.112 119.776 118.700 -0.060 0.000 2.478 221 N HA 0.276 5.016 4.740 -0.000 0.000 0.291 221 N C -0.893 174.491 175.510 -0.209 0.000 1.090 221 N CA -0.328 52.651 53.050 -0.119 0.000 0.911 221 N CB 2.504 40.959 38.487 -0.054 0.000 1.546 221 N HN 0.171 nan 8.380 nan 0.000 0.500 222 R N 0.375 120.659 120.500 -0.360 0.000 2.739 222 R HA 0.618 4.958 4.340 -0.000 0.000 0.271 222 R C -1.685 174.161 176.300 -0.757 0.000 1.010 222 R CA -0.805 55.035 56.100 -0.434 0.000 0.897 222 R CB 1.524 31.641 30.300 -0.305 0.000 1.236 222 R HN 0.294 nan 8.270 nan 0.000 0.466 223 Y N -0.346 119.821 120.300 -0.222 0.000 2.492 223 Y HA 0.777 5.327 4.550 -0.000 0.000 0.346 223 Y C -0.416 175.418 175.900 -0.110 0.000 0.997 223 Y CA -0.662 57.364 58.100 -0.124 0.000 1.025 223 Y CB 2.886 41.316 38.460 -0.051 0.000 1.263 223 Y HN 0.984 nan 8.280 nan 0.000 0.454 224 A N 2.069 124.916 122.820 0.045 0.000 2.527 224 A HA 0.860 5.180 4.320 -0.000 0.000 0.293 224 A C -2.342 175.292 177.584 0.083 0.000 1.117 224 A CA -0.719 51.332 52.037 0.023 0.000 0.723 224 A CB 1.847 20.828 19.000 -0.032 0.000 1.313 224 A HN 0.643 nan 8.150 nan 0.000 0.411 225 L N 1.301 122.583 121.223 0.098 0.000 2.372 225 L HA 0.699 5.039 4.340 -0.000 0.000 0.274 225 L C 0.108 177.092 176.870 0.190 0.000 0.988 225 L CA 0.294 55.233 54.840 0.166 0.000 0.833 225 L CB 1.739 43.908 42.059 0.184 0.000 1.236 225 L HN 0.981 nan 8.230 nan 0.000 0.410 226 T N 2.201 116.879 114.554 0.206 0.000 2.940 226 T HA 0.675 5.025 4.350 -0.000 0.000 0.288 226 T C -1.326 173.535 174.700 0.269 0.000 1.033 226 T CA -0.421 61.785 62.100 0.176 0.000 1.033 226 T CB 1.487 70.402 68.868 0.077 0.000 1.079 226 T HN 0.519 nan 8.240 nan 0.000 0.496 227 Y N 1.284 121.570 120.300 -0.023 0.000 2.401 227 Y HA 0.604 5.153 4.550 -0.000 0.000 0.330 227 Y C -0.861 174.854 175.900 -0.309 0.000 1.071 227 Y CA -1.177 56.776 58.100 -0.246 0.000 1.049 227 Y CB 1.649 39.909 38.460 -0.335 0.000 1.239 227 Y HN 1.017 nan 8.280 nan 0.000 0.437 228 R N 4.278 124.166 120.500 -1.019 0.000 2.494 228 R HA 0.637 4.977 4.340 -0.000 0.000 0.305 228 R C -0.159 175.240 176.300 -1.501 0.000 0.959 228 R CA -0.246 55.292 56.100 -0.937 0.000 0.864 228 R CB 1.288 31.297 30.300 -0.486 0.000 1.159 228 R HN 0.890 nan 8.270 nan 0.000 0.446 229 S N 2.354 117.219 115.700 -1.392 0.000 2.502 229 S HA 0.066 4.536 4.470 -0.000 0.000 0.251 229 S C 0.067 174.238 174.600 -0.715 0.000 1.254 229 S CA -0.454 56.987 58.200 -1.265 0.000 0.989 229 S CB 0.380 62.804 63.200 -1.293 0.000 1.015 229 S HN 0.747 nan 8.310 nan 0.000 0.529 230 E N -0.675 119.230 120.200 -0.492 0.000 2.195 230 E HA 0.541 4.891 4.350 -0.000 0.000 0.271 230 E C -1.815 174.648 176.600 -0.228 0.000 0.923 230 E CA -0.922 55.288 56.400 -0.317 0.000 0.790 230 E CB 1.734 31.310 29.700 -0.205 0.000 1.155 230 E HN 0.463 nan 8.360 nan 0.000 0.402 231 V N 4.633 124.418 119.914 -0.215 0.000 2.409 231 V HA 0.289 4.409 4.120 -0.000 0.000 0.290 231 V C -0.591 175.411 176.094 -0.153 0.000 1.017 231 V CA -0.851 61.361 62.300 -0.146 0.000 0.841 231 V CB 1.491 33.227 31.823 -0.145 0.000 1.003 231 V HN 0.614 nan 8.190 nan 0.000 0.426 232 K N 5.594 125.932 120.400 -0.103 0.000 2.262 232 K HA 0.592 4.912 4.320 -0.000 0.000 0.282 232 K C -0.764 175.745 176.600 -0.152 0.000 1.066 232 K CA -0.218 55.997 56.287 -0.119 0.000 0.901 232 K CB 1.417 33.878 32.500 -0.064 0.000 1.089 232 K HN 0.557 nan 8.250 nan 0.000 0.476 233 I N 3.890 124.311 120.570 -0.249 0.000 2.328 233 I HA 0.099 4.269 4.170 -0.000 0.000 0.287 233 I C -0.366 175.490 176.117 -0.435 0.000 1.012 233 I CA -0.627 60.469 61.300 -0.339 0.000 1.195 233 I CB 1.120 38.850 38.000 -0.450 0.000 1.350 233 I HN 0.471 nan 8.210 nan 0.000 0.464 234 D N 8.150 128.409 120.400 -0.235 0.000 2.380 234 D HA 0.306 4.946 4.640 -0.000 0.000 0.230 234 D C -0.100 176.202 176.300 0.004 0.000 1.154 234 D CA 0.067 53.986 54.000 -0.136 0.000 0.859 234 D CB 1.214 42.002 40.800 -0.021 0.000 1.045 234 D HN 0.259 nan 8.370 nan 0.000 0.495 268 T N 3.233 117.731 114.554 -0.094 0.000 2.893 268 T HA 0.721 5.071 4.350 -0.000 0.000 0.293 268 T C -1.521 173.023 174.700 -0.259 0.000 1.027 268 T CA -0.404 61.568 62.100 -0.212 0.000 0.988 268 T CB 1.803 70.596 68.868 -0.124 0.000 1.043 268 T HN 0.541 nan 8.240 nan 0.000 0.461 269 L N 2.524 123.507 121.223 -0.400 0.000 2.342 269 L HA 0.650 4.990 4.340 -0.000 0.000 0.271 269 L C -0.866 175.854 176.870 -0.249 0.000 1.008 269 L CA -0.381 54.267 54.840 -0.320 0.000 0.818 269 L CB 1.649 43.443 42.059 -0.441 0.000 1.296 269 L HN 0.660 nan 8.230 nan 0.000 0.427 270 N N 4.524 123.115 118.700 -0.182 0.000 2.461 270 N HA 0.459 5.199 4.740 -0.000 0.000 0.284 270 N C -1.504 173.859 175.510 -0.245 0.000 1.049 270 N CA -0.619 52.320 53.050 -0.184 0.000 0.889 270 N CB 1.615 40.026 38.487 -0.126 0.000 1.365 270 N HN 0.493 nan 8.380 nan 0.000 0.499 271 L N 4.109 125.125 121.223 -0.344 0.000 2.290 271 L HA 0.426 4.766 4.340 -0.000 0.000 0.284 271 L C -1.809 174.728 176.870 -0.555 0.000 1.078 271 L CA -1.675 52.819 54.840 -0.577 0.000 0.815 271 L CB 0.706 42.389 42.059 -0.626 0.000 1.162 271 L HN 0.268 nan 8.230 nan 0.000 0.435 272 P HA 0.048 nan 4.420 nan 0.000 0.271 272 P C -0.714 176.251 177.300 -0.559 0.000 1.218 272 P CA -0.319 62.362 63.100 -0.697 0.000 0.780 272 P CB 0.715 31.648 31.700 -1.278 0.000 0.901 273 E N 1.912 121.866 120.200 -0.409 0.000 2.392 273 E HA 0.183 4.533 4.350 -0.000 0.000 0.264 273 E C 0.010 176.427 176.600 -0.306 0.000 1.024 273 E CA 0.198 56.370 56.400 -0.381 0.000 0.903 273 E CB 0.371 29.952 29.700 -0.199 0.000 0.963 273 E HN 0.455 nan 8.360 nan 0.000 0.432 274 M N 4.152 123.547 119.600 -0.341 0.000 2.035 274 M HA 0.196 4.676 4.480 -0.000 0.000 0.286 274 M C -1.903 174.422 176.300 0.041 0.000 0.907 274 M CA -0.515 54.713 55.300 -0.121 0.000 0.935 274 M CB 0.928 33.441 32.600 -0.145 0.000 1.557 274 M HN 0.521 nan 8.290 nan 0.000 0.426 275 W N 4.391 125.822 121.300 0.219 0.000 2.342 275 W HA 0.387 5.047 4.660 -0.000 0.000 0.310 275 W C -0.426 176.207 176.519 0.190 0.000 1.128 275 W CA -0.177 57.330 57.345 0.270 0.000 1.322 275 W CB 0.966 30.606 29.460 0.300 0.000 1.251 275 W HN 0.638 nan 8.180 nan 0.000 0.439 276 E N 2.390 122.818 120.200 0.379 0.000 2.199 276 E HA 0.502 4.852 4.350 -0.000 0.000 0.269 276 E C -1.496 175.227 176.600 0.205 0.000 0.899 276 E CA -0.473 56.069 56.400 0.237 0.000 0.772 276 E CB 2.275 32.054 29.700 0.132 0.000 1.155 276 E HN 0.061 nan 8.360 nan 0.000 0.408 277 V N 3.363 123.377 119.914 0.167 0.000 2.487 277 V HA 0.512 4.632 4.120 -0.000 0.000 0.298 277 V C -0.687 175.489 176.094 0.136 0.000 1.028 277 V CA -0.390 61.999 62.300 0.149 0.000 0.860 277 V CB 1.630 33.538 31.823 0.142 0.000 0.991 277 V HN 0.804 nan 8.190 nan 0.000 0.427 278 S N 2.742 118.507 115.700 0.109 0.000 2.607 278 S HA 0.968 5.438 4.470 -0.000 0.000 0.273 278 S C -0.463 174.085 174.600 -0.086 0.000 1.148 278 S CA -0.449 57.769 58.200 0.030 0.000 0.833 278 S CB 2.242 65.428 63.200 -0.024 0.000 1.130 278 S HN 1.237 nan 8.310 nan 0.000 0.470 279 G N -0.121 108.401 108.800 -0.463 0.000 2.719 279 G HA2 0.599 4.559 3.960 -0.000 0.000 0.298 279 G HA3 0.599 4.559 3.960 -0.000 0.000 0.298 279 G C -2.248 172.041 174.900 -1.017 0.000 1.411 279 G CA -0.667 43.876 45.100 -0.928 0.000 0.991 279 G HN 0.902 nan 8.290 nan 0.000 0.509 280 Y N 1.975 121.784 120.300 -0.818 0.000 2.442 280 Y HA 0.672 5.222 4.550 -0.000 0.000 0.344 280 Y C -1.102 174.603 175.900 -0.325 0.000 0.976 280 Y CA -1.207 56.632 58.100 -0.436 0.000 1.040 280 Y CB 2.013 40.302 38.460 -0.284 0.000 1.228 280 Y HN 0.454 nan 8.280 nan 0.000 0.451 281 N N 5.404 123.607 118.700 -0.828 0.000 2.310 281 N HA 0.284 5.024 4.740 -0.000 0.000 0.292 281 N C -1.399 173.759 175.510 -0.587 0.000 1.049 281 N CA -0.837 51.895 53.050 -0.529 0.000 0.849 281 N CB 2.392 40.779 38.487 -0.166 0.000 1.532 281 N HN 0.676 nan 8.380 nan 0.000 0.479 282 R N 2.273 122.555 120.500 -0.364 0.000 3.171 282 R HA 0.208 4.548 4.340 -0.000 0.000 0.241 282 R C 0.694 176.995 176.300 0.000 0.000 1.421 282 R CA -0.177 55.852 56.100 -0.117 0.000 1.444 282 R CB -0.108 30.206 30.300 0.023 0.000 1.247 282 R HN 0.355 nan 8.270 nan 0.000 0.636 283 V N 1.010 120.937 119.914 0.022 0.000 2.660 283 V HA -0.190 3.930 4.120 -0.000 0.000 0.257 283 V C 0.992 177.139 176.094 0.088 0.000 1.088 283 V CA 1.957 64.286 62.300 0.048 0.000 1.106 283 V CB -0.508 31.341 31.823 0.043 0.000 0.686 283 V HN 0.680 nan 8.190 nan 0.000 0.481 284 D N -2.838 117.662 120.400 0.167 0.000 2.596 284 D HA 0.205 4.845 4.640 -0.000 0.000 0.262 284 D C -2.415 174.005 176.300 0.200 0.000 1.210 284 D CA -1.377 52.737 54.000 0.191 0.000 0.873 284 D CB 2.169 43.142 40.800 0.289 0.000 1.408 284 D HN -0.201 nan 8.370 nan 0.000 0.441 285 P HA -0.066 nan 4.420 nan 0.000 0.216 285 P C 0.666 178.065 177.300 0.164 0.000 1.150 285 P CA 1.548 64.716 63.100 0.112 0.000 0.837 285 P CB 0.264 32.012 31.700 0.080 0.000 0.786 286 Q N -3.412 116.552 119.800 0.273 0.000 2.282 286 Q HA 0.065 4.405 4.340 -0.000 0.000 0.206 286 Q C -0.346 175.792 176.000 0.230 0.000 0.878 286 Q CA 0.015 55.988 55.803 0.284 0.000 0.944 286 Q CB 0.208 29.101 28.738 0.258 0.000 1.100 286 Q HN 0.281 nan 8.270 nan 0.000 0.509 287 W N -0.283 121.205 121.300 0.314 0.000 2.882 287 W HA 0.702 5.362 4.660 -0.000 0.000 0.345 287 W C -0.668 175.959 176.519 0.181 0.000 1.125 287 W CA -0.626 56.866 57.345 0.244 0.000 1.167 287 W CB 1.521 31.058 29.460 0.129 0.000 1.431 287 W HN -0.196 nan 8.180 nan 0.000 0.543 288 A N 1.653 124.665 122.820 0.321 0.000 2.609 288 A HA 0.883 5.203 4.320 -0.000 0.000 0.291 288 A C -1.959 175.662 177.584 0.062 0.000 1.096 288 A CA -0.695 51.409 52.037 0.111 0.000 0.684 288 A CB 1.339 20.453 19.000 0.191 0.000 1.282 288 A HN 0.579 nan 8.150 nan 0.000 0.412 289 I N 2.211 122.714 120.570 -0.111 0.000 2.569 289 I HA 0.440 4.610 4.170 -0.000 0.000 0.290 289 I C -1.212 174.829 176.117 -0.127 0.000 1.088 289 I CA -0.549 60.683 61.300 -0.113 0.000 1.047 289 I CB 2.185 40.196 38.000 0.018 0.000 1.237 289 I HN 0.869 nan 8.210 nan 0.000 0.421 290 H N 5.575 124.653 119.070 0.015 0.000 2.771 290 H HA 0.566 5.122 4.556 0.000 0.000 0.361 290 H C -1.947 173.369 175.328 -0.020 0.000 1.108 290 H CA -0.859 55.110 56.048 -0.132 0.000 1.201 290 H CB 1.458 31.225 29.762 0.008 0.000 1.681 290 H HN 0.517 nan 8.280 nan 0.000 0.534 291 Y N -0.203 120.148 120.300 0.086 0.000 2.534 291 Y HA 0.718 5.268 4.550 0.000 0.000 0.345 291 Y C -0.921 175.015 175.900 0.060 0.000 1.031 291 Y CA -1.044 57.081 58.100 0.042 0.000 1.022 291 Y CB 1.843 40.311 38.460 0.013 0.000 1.292 291 Y HN 0.608 nan 8.280 nan 0.000 0.459 292 S N 2.212 118.018 115.700 0.177 0.000 2.564 292 S HA 0.691 5.161 4.470 -0.000 0.000 0.274 292 S C -2.070 172.588 174.600 0.097 0.000 1.124 292 S CA -0.683 57.586 58.200 0.116 0.000 0.869 292 S CB 2.087 65.324 63.200 0.061 0.000 1.105 292 S HN 0.765 nan 8.310 nan 0.000 0.472 293 L N 2.389 123.672 121.223 0.101 0.000 2.471 293 L HA 0.858 5.198 4.340 -0.000 0.000 0.263 293 L C -0.558 176.386 176.870 0.124 0.000 0.985 293 L CA -0.419 54.467 54.840 0.077 0.000 0.868 293 L CB 0.493 42.608 42.059 0.093 0.000 1.203 293 L HN 0.783 nan 8.230 nan 0.000 0.429 294 A N 4.265 127.152 122.820 0.112 0.000 2.306 294 A HA 0.759 5.079 4.320 -0.000 0.000 0.330 294 A C -1.775 175.991 177.584 0.305 0.000 1.146 294 A CA -0.447 51.698 52.037 0.180 0.000 0.827 294 A CB 0.926 19.983 19.000 0.095 0.000 1.178 294 A HN 0.850 nan 8.150 nan 0.000 0.490 295 Y N 1.165 121.587 120.300 0.202 0.000 2.315 295 Y HA 0.482 5.031 4.550 -0.000 0.000 0.324 295 Y C 0.023 176.053 175.900 0.217 0.000 1.062 295 Y CA -0.217 58.030 58.100 0.245 0.000 1.159 295 Y CB 1.545 40.158 38.460 0.254 0.000 1.145 295 Y HN 0.849 nan 8.280 nan 0.000 0.442 296 T N 1.403 115.791 114.554 -0.275 0.000 2.902 296 T HA 0.549 4.899 4.350 -0.000 0.000 0.283 296 T C -0.363 174.024 174.700 -0.520 0.000 1.009 296 T CA -0.892 61.008 62.100 -0.333 0.000 1.051 296 T CB 1.665 70.351 68.868 -0.304 0.000 0.999 296 T HN 0.514 nan 8.240 nan 0.000 0.474 297 S N 1.855 117.337 115.700 -0.364 0.000 2.395 297 S HA 0.302 4.772 4.470 -0.000 0.000 0.207 297 S C -1.013 173.543 174.600 -0.074 0.000 1.454 297 S CA -0.927 57.177 58.200 -0.159 0.000 1.211 297 S CB -0.245 62.992 63.200 0.062 0.000 1.093 297 S HN 0.691 nan 8.310 nan 0.000 0.472 298 W N 3.833 125.062 121.300 -0.117 0.000 1.282 298 W HA 0.463 5.124 4.660 0.000 0.000 0.527 298 W C 1.320 177.799 176.519 -0.066 0.000 0.616 298 W CA 0.401 57.685 57.345 -0.102 0.000 2.357 298 W CB -1.769 27.630 29.460 -0.103 0.000 1.453 298 W HN 0.920 nan 8.180 nan 0.000 0.188 324 A N 0.342 123.161 122.820 -0.002 0.000 2.609 324 A HA 0.763 5.083 4.320 -0.000 0.000 0.291 324 A C -1.670 175.988 177.584 0.122 0.000 1.096 324 A CA -0.971 51.100 52.037 0.057 0.000 0.684 324 A CB 1.415 20.503 19.000 0.146 0.000 1.282 324 A HN 0.156 nan 8.150 nan 0.000 0.412 325 Y N -0.844 119.498 120.300 0.069 0.000 2.644 325 Y HA 0.879 5.428 4.550 -0.000 0.000 0.338 325 Y C -0.627 175.298 175.900 0.042 0.000 1.119 325 Y CA -1.411 56.756 58.100 0.112 0.000 1.060 325 Y CB 1.502 40.099 38.460 0.227 0.000 1.294 325 Y HN 0.833 nan 8.280 nan 0.000 0.472 326 R N 2.142 122.657 120.500 0.025 0.000 2.538 326 R HA 0.578 4.918 4.340 -0.000 0.000 0.292 326 R C -2.443 173.719 176.300 -0.231 0.000 1.008 326 R CA -0.773 55.227 56.100 -0.167 0.000 0.896 326 R CB 1.994 32.234 30.300 -0.099 0.000 1.187 326 R HN 0.779 nan 8.270 nan 0.000 0.440 327 I N 3.320 123.725 120.570 -0.275 0.000 2.389 327 I HA 0.541 4.711 4.170 -0.000 0.000 0.288 327 I C -0.669 175.388 176.117 -0.100 0.000 0.999 327 I CA -0.033 61.160 61.300 -0.177 0.000 1.129 327 I CB 1.921 39.811 38.000 -0.183 0.000 1.288 327 I HN 0.740 nan 8.210 nan 0.000 0.444 328 A N 7.028 129.812 122.820 -0.060 0.000 2.515 328 A HA 0.935 5.255 4.320 -0.000 0.000 0.298 328 A C -1.707 175.890 177.584 0.022 0.000 1.059 328 A CA -0.600 51.411 52.037 -0.044 0.000 0.698 328 A CB 1.813 20.765 19.000 -0.080 0.000 1.289 328 A HN 0.686 nan 8.150 nan 0.000 0.404 329 L N 1.522 122.752 121.223 0.012 0.000 2.526 329 L HA 0.808 5.148 4.340 -0.000 0.000 0.263 329 L C -0.387 176.467 176.870 -0.027 0.000 0.943 329 L CA -0.083 54.772 54.840 0.025 0.000 0.859 329 L CB 1.989 44.046 42.059 -0.002 0.000 1.313 329 L HN 1.217 nan 8.230 nan 0.000 0.406 330 G N 1.095 109.820 108.800 -0.125 0.000 2.684 330 G HA2 0.646 4.606 3.960 -0.000 0.000 0.290 330 G HA3 0.646 4.606 3.960 -0.000 0.000 0.290 330 G C -1.286 173.252 174.900 -0.603 0.000 1.425 330 G CA -0.105 44.889 45.100 -0.177 0.000 0.822 330 G HN 0.640 nan 8.290 nan 0.000 0.482 331 T N -2.134 112.277 114.554 -0.237 0.000 2.900 331 T HA 0.767 5.117 4.350 -0.000 0.000 0.295 331 T C -0.368 174.419 174.700 0.146 0.000 1.044 331 T CA -0.519 61.491 62.100 -0.150 0.000 0.995 331 T CB 2.025 70.933 68.868 0.065 0.000 1.072 331 T HN 0.508 nan 8.240 nan 0.000 0.473 332 T N 2.350 117.041 114.554 0.227 0.000 2.940 332 T HA 0.604 4.954 4.350 -0.000 0.000 0.288 332 T C -1.812 172.713 174.700 -0.292 0.000 1.033 332 T CA -0.509 61.570 62.100 -0.035 0.000 1.033 332 T CB 1.058 69.824 68.868 -0.170 0.000 1.079 332 T HN 0.711 nan 8.240 nan 0.000 0.496 333 Y N 1.842 121.738 120.300 -0.672 0.000 2.315 333 Y HA 0.427 4.978 4.550 0.000 0.000 0.324 333 Y C -1.984 173.589 175.900 -0.545 0.000 1.062 333 Y CA -1.974 55.597 58.100 -0.882 0.000 1.159 333 Y CB 0.577 38.408 38.460 -1.047 0.000 1.145 333 Y HN 0.658 nan 8.280 nan 0.000 0.442 334 Y N 7.573 127.677 120.300 -0.326 0.000 2.650 334 Y HA 0.129 4.680 4.550 0.000 0.000 0.343 334 Y C 0.916 176.585 175.900 -0.384 0.000 1.078 334 Y CA -0.283 57.659 58.100 -0.262 0.000 1.356 334 Y CB 0.090 38.469 38.460 -0.135 0.000 1.204 334 Y HN 0.803 nan 8.280 nan 0.000 0.508 335 Y N 2.592 122.614 120.300 -0.464 0.000 2.070 335 Y HA -0.232 4.318 4.550 -0.000 0.000 0.280 335 Y C 0.759 176.588 175.900 -0.118 0.000 1.148 335 Y CA 2.017 59.870 58.100 -0.411 0.000 1.125 335 Y CB 0.234 38.613 38.460 -0.136 0.000 0.975 335 Y HN 0.676 nan 8.280 nan 0.000 0.492 336 D N -3.708 116.691 120.400 -0.003 0.000 3.103 336 D HA 0.094 4.734 4.640 -0.000 0.000 0.337 336 D C 0.376 176.667 176.300 -0.016 0.000 1.356 336 D CA -0.031 53.925 54.000 -0.073 0.000 0.951 336 D CB -0.256 40.491 40.800 -0.088 0.000 1.438 336 D HN -0.106 nan 8.370 nan 0.000 0.562 337 D N -0.722 119.659 120.400 -0.032 0.000 2.123 337 D HA -0.097 4.543 4.640 -0.000 0.000 0.196 337 D C 1.274 177.525 176.300 -0.082 0.000 0.992 337 D CA 1.152 55.126 54.000 -0.044 0.000 0.833 337 D CB -0.027 40.757 40.800 -0.028 0.000 0.954 337 D HN 0.281 nan 8.370 nan 0.000 0.455 338 N N -0.672 117.951 118.700 -0.128 0.000 2.182 338 N HA -0.052 4.688 4.740 -0.000 0.000 0.186 338 N C 0.251 175.394 175.510 -0.612 0.000 1.036 338 N CA 0.500 53.301 53.050 -0.414 0.000 0.850 338 N CB -0.079 38.057 38.487 -0.585 0.000 1.010 338 N HN 0.182 nan 8.380 nan 0.000 0.432 339 W N 1.152 122.297 121.300 -0.259 0.000 2.381 339 W HA 0.391 5.051 4.660 0.000 0.000 0.329 339 W C -0.092 176.264 176.519 -0.272 0.000 1.157 339 W CA -0.212 56.946 57.345 -0.312 0.000 1.240 339 W CB 1.102 30.491 29.460 -0.118 0.000 1.199 339 W HN -0.274 nan 8.180 nan 0.000 0.579 340 T N 2.287 116.661 114.554 -0.301 0.000 2.894 340 T HA 0.632 4.982 4.350 -0.000 0.000 0.309 340 T C -1.587 172.684 174.700 -0.716 0.000 1.208 340 T CA -0.818 61.092 62.100 -0.318 0.000 1.016 340 T CB 1.241 69.989 68.868 -0.199 0.000 1.192 340 T HN 0.069 nan 8.240 nan 0.000 0.491 341 F N 1.511 121.393 119.950 -0.114 0.000 2.591 341 F HA 0.687 5.214 4.527 -0.000 0.000 0.309 341 F C 0.105 175.863 175.800 -0.070 0.000 1.098 341 F CA -1.062 56.912 58.000 -0.043 0.000 0.937 341 F CB 2.097 41.108 39.000 0.019 0.000 1.250 341 F HN 0.521 nan 8.300 nan 0.000 0.447 342 R N 0.158 120.730 120.500 0.121 0.000 2.808 342 R HA 0.932 5.272 4.340 -0.000 0.000 0.272 342 R C -1.663 174.689 176.300 0.087 0.000 0.995 342 R CA -0.874 55.264 56.100 0.064 0.000 0.917 342 R CB 2.336 32.629 30.300 -0.012 0.000 1.217 342 R HN 0.569 nan 8.270 nan 0.000 0.471 343 T N -0.047 114.559 114.554 0.087 0.000 2.982 343 T HA 0.676 5.026 4.350 -0.000 0.000 0.321 343 T C -1.352 173.389 174.700 0.067 0.000 1.229 343 T CA -0.486 61.658 62.100 0.073 0.000 1.044 343 T CB 1.814 70.726 68.868 0.073 0.000 1.184 343 T HN 0.885 nan 8.240 nan 0.000 0.477 344 G N 2.599 111.430 108.800 0.051 0.000 2.706 344 G HA2 0.733 4.693 3.960 -0.000 0.000 0.297 344 G HA3 0.733 4.693 3.960 -0.000 0.000 0.297 344 G C -1.748 173.175 174.900 0.038 0.000 1.403 344 G CA -0.441 44.684 45.100 0.042 0.000 0.954 344 G HN 0.765 nan 8.290 nan 0.000 0.500 345 I N 0.524 121.104 120.570 0.016 0.000 2.797 345 I HA 0.856 5.026 4.170 -0.000 0.000 0.307 345 I C 0.123 176.238 176.117 -0.004 0.000 1.033 345 I CA -0.522 60.783 61.300 0.008 0.000 1.071 345 I CB 2.276 40.256 38.000 -0.032 0.000 1.255 345 I HN 0.869 nan 8.210 nan 0.000 0.445 346 A N 4.316 127.141 122.820 0.009 0.000 2.590 346 A HA 0.632 4.952 4.320 -0.000 0.000 0.294 346 A C -1.896 175.735 177.584 0.078 0.000 1.046 346 A CA -0.398 51.629 52.037 -0.015 0.000 0.684 346 A CB 0.925 19.850 19.000 -0.124 0.000 1.279 346 A HN 0.567 nan 8.150 nan 0.000 0.415 347 F N 0.900 120.777 119.950 -0.121 0.000 2.764 347 F HA 0.837 5.364 4.527 0.001 0.000 0.347 347 F C -1.578 174.237 175.800 0.024 0.000 1.151 347 F CA -0.347 57.641 58.000 -0.021 0.000 1.021 347 F CB 2.217 41.116 39.000 -0.168 0.000 1.438 347 F HN 0.768 nan 8.300 nan 0.000 0.516 348 D N 1.146 120.620 120.400 -1.543 0.000 2.227 348 D HA 0.138 4.778 4.640 -0.000 0.000 0.176 348 D C -1.630 174.133 176.300 -0.896 0.000 1.228 348 D CA -0.601 52.857 54.000 -0.904 0.000 1.043 348 D CB -0.472 40.151 40.800 -0.295 0.000 1.758 348 D HN 0.464 nan 8.370 nan 0.000 0.544 349 D N 0.645 120.739 120.400 -0.510 0.000 2.601 349 D HA 0.089 4.729 4.640 -0.000 0.000 0.229 349 D C -0.329 175.981 176.300 0.016 0.000 1.140 349 D CA 0.617 54.667 54.000 0.084 0.000 0.862 349 D CB 1.045 42.075 40.800 0.384 0.000 1.192 349 D HN 0.207 nan 8.370 nan 0.000 0.480 350 S N 2.957 118.670 115.700 0.022 0.000 2.545 350 S HA 0.287 4.757 4.470 -0.000 0.000 0.275 350 S C -1.591 172.957 174.600 -0.087 0.000 1.299 350 S CA -1.308 56.865 58.200 -0.044 0.000 1.048 350 S CB 1.177 64.351 63.200 -0.043 0.000 0.938 350 S HN 0.336 nan 8.310 nan 0.000 0.496 351 P HA -0.061 nan 4.420 nan 0.000 0.215 351 P C -0.174 176.980 177.300 -0.243 0.000 1.157 351 P CA 0.569 63.485 63.100 -0.306 0.000 0.868 351 P CB -0.096 31.097 31.700 -0.845 0.000 0.788 352 V N 3.008 122.772 119.914 -0.250 0.000 2.509 352 V HA 0.030 4.150 4.120 -0.000 0.000 0.297 352 V C -1.729 174.308 176.094 -0.095 0.000 1.014 352 V CA -0.931 61.266 62.300 -0.172 0.000 1.127 352 V CB -0.550 31.175 31.823 -0.162 0.000 0.925 352 V HN 0.174 nan 8.190 nan 0.000 0.480 353 P HA 0.287 nan 4.420 nan 0.000 0.287 353 P C 0.715 178.000 177.300 -0.025 0.000 1.307 353 P CA 0.266 63.344 63.100 -0.036 0.000 0.777 353 P CB 1.422 33.106 31.700 -0.027 0.000 0.883 354 A N 4.534 127.346 122.820 -0.013 0.000 1.616 354 A HA -0.350 3.970 4.320 -0.000 0.000 0.338 354 A C 2.120 179.704 177.584 0.000 0.000 4.110 354 A CA 2.782 54.818 52.037 -0.002 0.000 0.983 354 A CB -2.139 16.865 19.000 0.007 0.000 0.701 354 A HN 0.616 nan 8.150 nan 0.000 0.513 355 Q N -0.017 119.784 119.800 0.003 0.000 2.096 355 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 355 Q C 1.542 177.545 176.000 0.004 0.000 0.982 355 Q CA 2.325 58.133 55.803 0.009 0.000 0.850 355 Q CB -0.540 28.204 28.738 0.010 0.000 0.901 355 Q HN 0.883 nan 8.270 nan 0.000 0.422 356 N N 0.055 118.747 118.700 -0.012 0.000 2.362 356 N HA 0.038 4.778 4.740 -0.000 0.000 0.204 356 N C -0.162 175.322 175.510 -0.043 0.000 1.166 356 N CA -0.391 52.645 53.050 -0.024 0.000 0.831 356 N CB 0.347 38.814 38.487 -0.033 0.000 1.008 356 N HN 0.170 nan 8.380 nan 0.000 0.472 357 R N 0.057 120.534 120.500 -0.039 0.000 3.016 357 R HA 0.121 4.461 4.340 -0.000 0.000 0.285 357 R C -0.165 176.094 176.300 -0.068 0.000 1.041 357 R CA 0.450 56.514 56.100 -0.059 0.000 1.196 357 R CB 0.399 30.676 30.300 -0.039 0.000 1.160 357 R HN -0.081 nan 8.270 nan 0.000 0.530 358 S N -0.727 114.915 115.700 -0.097 0.000 2.543 358 S HA 0.222 4.692 4.470 -0.000 0.000 0.273 358 S C 0.683 175.190 174.600 -0.155 0.000 1.152 358 S CA -0.864 57.262 58.200 -0.124 0.000 0.910 358 S CB 1.016 64.145 63.200 -0.119 0.000 1.105 358 S HN 0.639 nan 8.310 nan 0.000 0.465 359 I N 1.512 121.951 120.570 -0.220 0.000 2.761 359 I HA 0.147 4.317 4.170 -0.000 0.000 0.261 359 I C 1.833 177.847 176.117 -0.173 0.000 1.198 359 I CA 0.955 62.135 61.300 -0.201 0.000 1.482 359 I CB -0.348 37.450 38.000 -0.336 0.000 1.100 359 I HN 0.477 nan 8.210 nan 0.000 0.445 360 S N 0.949 116.521 115.700 -0.214 0.000 2.489 360 S HA 0.264 4.734 4.470 -0.000 0.000 0.228 360 S C 1.025 175.493 174.600 -0.221 0.000 0.995 360 S CA 0.302 58.335 58.200 -0.279 0.000 0.934 360 S CB -0.234 62.821 63.200 -0.242 0.000 0.771 360 S HN 0.430 nan 8.310 nan 0.000 0.522 361 I N 2.395 122.861 120.570 -0.173 0.000 2.668 361 I HA 0.289 4.459 4.170 -0.000 0.000 0.276 361 I C -2.727 173.307 176.117 -0.137 0.000 1.139 361 I CA -2.109 59.100 61.300 -0.150 0.000 1.133 361 I CB 1.631 39.540 38.000 -0.151 0.000 1.327 361 I HN -0.131 nan 8.210 nan 0.000 0.520 362 P HA -0.006 nan 4.420 nan 0.000 0.252 362 P C -0.974 176.266 177.300 -0.101 0.000 1.635 362 P CA 0.369 63.407 63.100 -0.102 0.000 1.206 362 P CB -0.481 31.165 31.700 -0.091 0.000 1.911 363 D N 1.420 121.752 120.400 -0.112 0.000 2.757 363 D HA 0.493 5.133 4.640 -0.000 0.000 0.249 363 D C -0.791 175.447 176.300 -0.104 0.000 1.168 363 D CA -0.676 53.256 54.000 -0.113 0.000 0.870 363 D CB 1.405 42.107 40.800 -0.164 0.000 1.411 363 D HN 0.034 nan 8.370 nan 0.000 0.525 364 Q N 1.263 121.018 119.800 -0.074 0.000 2.647 364 Q HA 0.337 4.677 4.340 -0.000 0.000 0.283 364 Q C -1.644 174.353 176.000 -0.005 0.000 0.943 364 Q CA -1.034 54.741 55.803 -0.046 0.000 0.813 364 Q CB 0.466 29.177 28.738 -0.045 0.000 1.477 364 Q HN 0.268 nan 8.270 nan 0.000 0.393 365 D N 1.881 122.316 120.400 0.058 0.000 2.923 365 D HA -0.012 4.628 4.640 -0.000 0.000 0.220 365 D C -0.333 176.083 176.300 0.193 0.000 1.099 365 D CA 1.138 55.251 54.000 0.188 0.000 0.807 365 D CB 0.346 41.372 40.800 0.377 0.000 1.155 365 D HN 0.520 nan 8.370 nan 0.000 0.524 366 R N 1.165 121.803 120.500 0.229 0.000 2.739 366 R HA 0.558 4.898 4.340 -0.000 0.000 0.271 366 R C -1.597 175.106 176.300 0.671 0.000 1.010 366 R CA -0.793 55.468 56.100 0.269 0.000 0.897 366 R CB 0.777 31.109 30.300 0.053 0.000 1.236 366 R HN 0.095 nan 8.270 nan 0.000 0.466 367 F N 0.479 120.555 119.950 0.210 0.000 2.458 367 F HA 0.557 5.084 4.527 -0.000 0.000 0.330 367 F C -0.644 175.233 175.800 0.128 0.000 1.082 367 F CA -1.464 56.684 58.000 0.247 0.000 0.995 367 F CB 1.353 40.438 39.000 0.141 0.000 1.170 367 F HN 0.444 nan 8.300 nan 0.000 0.478 368 W N 3.739 125.089 121.300 0.082 0.000 2.632 368 W HA 0.659 5.319 4.660 -0.001 0.000 0.328 368 W C -1.309 175.166 176.519 -0.074 0.000 1.044 368 W CA -0.774 56.547 57.345 -0.041 0.000 1.225 368 W CB 1.676 31.124 29.460 -0.019 0.000 1.396 368 W HN 0.098 nan 8.180 nan 0.000 0.499 369 L N 3.559 124.815 121.223 0.055 0.000 2.441 369 L HA 0.676 5.016 4.340 -0.000 0.000 0.270 369 L C -0.687 176.188 176.870 0.008 0.000 0.973 369 L CA -0.520 54.329 54.840 0.016 0.000 0.842 369 L CB 1.324 43.355 42.059 -0.048 0.000 1.239 369 L HN 0.292 nan 8.230 nan 0.000 0.406 370 S N 3.690 119.420 115.700 0.050 0.000 2.599 370 S HA 1.011 5.481 4.470 -0.000 0.000 0.287 370 S C -1.289 173.336 174.600 0.042 0.000 1.105 370 S CA 0.096 58.319 58.200 0.038 0.000 0.899 370 S CB 1.765 65.000 63.200 0.059 0.000 1.100 370 S HN 1.208 nan 8.310 nan 0.000 0.482 371 A N 1.737 124.586 122.820 0.048 0.000 2.491 371 A HA 0.788 5.108 4.320 -0.000 0.000 0.293 371 A C -0.216 177.414 177.584 0.077 0.000 1.047 371 A CA -0.162 51.919 52.037 0.074 0.000 0.735 371 A CB 0.970 20.027 19.000 0.096 0.000 1.281 371 A HN 1.282 nan 8.150 nan 0.000 0.398 372 G N -0.362 108.479 108.800 0.069 0.000 2.725 372 G HA2 0.844 4.804 3.960 -0.000 0.000 0.288 372 G HA3 0.844 4.804 3.960 -0.000 0.000 0.288 372 G C -0.844 174.088 174.900 0.053 0.000 1.399 372 G CA -0.053 45.076 45.100 0.047 0.000 0.859 372 G HN 1.454 nan 8.290 nan 0.000 0.479 373 T N -1.158 113.395 114.554 -0.001 0.000 2.993 373 T HA 0.649 4.999 4.350 -0.000 0.000 0.312 373 T C -1.054 173.557 174.700 -0.149 0.000 1.115 373 T CA -0.329 61.701 62.100 -0.117 0.000 1.027 373 T CB 1.769 70.604 68.868 -0.055 0.000 1.116 373 T HN 0.525 nan 8.240 nan 0.000 0.464 374 T N 4.398 118.807 114.554 -0.241 0.000 2.807 374 T HA 0.490 4.840 4.350 -0.000 0.000 0.279 374 T C -1.588 172.968 174.700 -0.240 0.000 0.993 374 T CA -0.414 61.564 62.100 -0.203 0.000 0.970 374 T CB 0.819 69.579 68.868 -0.179 0.000 0.950 374 T HN 0.598 nan 8.240 nan 0.000 0.441 375 Y N 2.155 122.209 120.300 -0.410 0.000 2.326 375 Y HA 0.567 5.117 4.550 -0.000 0.000 0.331 375 Y C -0.383 175.187 175.900 -0.550 0.000 0.962 375 Y CA -1.237 56.502 58.100 -0.601 0.000 1.167 375 Y CB 0.745 38.758 38.460 -0.743 0.000 1.148 375 Y HN 0.767 nan 8.280 nan 0.000 0.463 376 A N 5.995 128.802 122.820 -0.023 0.000 2.269 376 A HA 0.302 4.622 4.320 -0.000 0.000 0.302 376 A C -0.142 177.552 177.584 0.185 0.000 1.266 376 A CA -0.426 51.608 52.037 -0.005 0.000 0.894 376 A CB -0.030 18.949 19.000 -0.035 0.000 1.147 376 A HN 0.912 nan 8.150 nan 0.000 0.537 377 F N 1.902 121.948 119.950 0.159 0.000 2.010 377 F HA -0.088 4.439 4.527 0.000 0.000 0.296 377 F C 1.544 177.413 175.800 0.116 0.000 1.146 377 F CA 2.058 60.119 58.000 0.102 0.000 1.181 377 F CB -0.133 38.893 39.000 0.044 0.000 0.965 377 F HN 0.720 nan 8.300 nan 0.000 0.480 378 N N -1.475 117.417 118.700 0.320 0.000 2.747 378 N HA 0.081 4.821 4.740 -0.000 0.000 0.262 378 N C -0.197 175.405 175.510 0.154 0.000 1.261 378 N CA -0.276 52.891 53.050 0.195 0.000 0.809 378 N CB 1.287 39.874 38.487 0.167 0.000 1.450 378 N HN 0.227 nan 8.380 nan 0.000 0.560 379 K N -0.084 120.376 120.400 0.101 0.000 3.065 379 K HA -0.292 4.028 4.320 -0.000 0.000 0.290 379 K C -0.251 176.395 176.600 0.077 0.000 1.093 379 K CA 2.425 58.752 56.287 0.066 0.000 0.884 379 K CB -0.530 32.000 32.500 0.049 0.000 1.254 379 K HN 0.518 nan 8.250 nan 0.000 0.421 380 D N -1.390 119.088 120.400 0.131 0.000 2.602 380 D HA 0.206 4.846 4.640 -0.000 0.000 0.284 380 D C 0.181 176.620 176.300 0.231 0.000 1.065 380 D CA 0.802 54.876 54.000 0.124 0.000 0.923 380 D CB 0.365 41.256 40.800 0.153 0.000 1.373 380 D HN 0.289 nan 8.370 nan 0.000 0.492 381 A N 0.490 123.525 122.820 0.358 0.000 2.337 381 A HA 0.742 5.062 4.320 -0.000 0.000 0.329 381 A C -0.346 177.382 177.584 0.240 0.000 1.146 381 A CA -0.368 51.946 52.037 0.460 0.000 0.800 381 A CB 1.191 20.599 19.000 0.680 0.000 1.220 381 A HN 0.073 nan 8.150 nan 0.000 0.472 382 S N 0.167 115.937 115.700 0.117 0.000 2.537 382 S HA 0.643 5.113 4.470 -0.000 0.000 0.271 382 S C -1.243 173.259 174.600 -0.163 0.000 1.148 382 S CA -0.554 57.573 58.200 -0.122 0.000 0.868 382 S CB 1.051 64.218 63.200 -0.056 0.000 1.115 382 S HN 1.891 nan 8.310 nan 0.000 0.461 383 V N 1.382 121.086 119.914 -0.348 0.000 2.715 383 V HA 0.729 4.849 4.120 -0.000 0.000 0.310 383 V C -1.722 174.192 176.094 -0.301 0.000 1.054 383 V CA -0.462 61.603 62.300 -0.392 0.000 0.928 383 V CB 1.898 33.409 31.823 -0.521 0.000 1.007 383 V HN 1.056 nan 8.190 nan 0.000 0.437 384 D N 3.641 123.865 120.400 -0.294 0.000 2.342 384 D HA 0.639 5.279 4.640 -0.000 0.000 0.243 384 D C -1.013 175.187 176.300 -0.168 0.000 1.019 384 D CA -0.107 53.775 54.000 -0.197 0.000 0.864 384 D CB 2.278 42.978 40.800 -0.166 0.000 1.315 384 D HN 0.391 nan 8.370 nan 0.000 0.468 385 V N 0.348 120.208 119.914 -0.090 0.000 2.588 385 V HA 0.776 4.896 4.120 -0.000 0.000 0.304 385 V C 0.327 176.425 176.094 0.006 0.000 1.042 385 V CA -0.766 61.521 62.300 -0.022 0.000 0.877 385 V CB 2.058 33.901 31.823 0.034 0.000 0.996 385 V HN 0.656 nan 8.190 nan 0.000 0.425 386 G N 2.844 111.668 108.800 0.040 0.000 2.530 386 G HA2 0.669 4.629 3.960 -0.000 0.000 0.316 386 G HA3 0.669 4.629 3.960 -0.000 0.000 0.316 386 G C -1.438 173.522 174.900 0.100 0.000 1.298 386 G CA -0.514 44.605 45.100 0.033 0.000 0.948 386 G HN 0.579 nan 8.290 nan 0.000 0.486 387 V N 1.011 120.974 119.914 0.082 0.000 2.525 387 V HA 0.756 4.876 4.120 -0.000 0.000 0.299 387 V C -0.173 175.913 176.094 -0.014 0.000 1.034 387 V CA -0.797 61.556 62.300 0.089 0.000 0.863 387 V CB 1.500 33.448 31.823 0.208 0.000 0.999 387 V HN 0.782 nan 8.190 nan 0.000 0.423 388 S N 3.487 119.105 115.700 -0.138 0.000 2.548 388 S HA 0.710 5.180 4.470 -0.000 0.000 0.276 388 S C -1.924 172.420 174.600 -0.427 0.000 1.129 388 S CA -0.442 57.656 58.200 -0.170 0.000 0.931 388 S CB 1.501 64.696 63.200 -0.008 0.000 1.068 388 S HN 0.773 nan 8.310 nan 0.000 0.480 389 Y N 5.312 125.192 120.300 -0.700 0.000 2.338 389 Y HA 0.620 5.169 4.550 -0.000 0.000 0.328 389 Y C -1.008 174.498 175.900 -0.657 0.000 0.965 389 Y CA -1.099 56.340 58.100 -1.102 0.000 1.208 389 Y CB 0.838 38.271 38.460 -1.712 0.000 1.132 389 Y HN 0.638 nan 8.280 nan 0.000 0.469 390 M N 6.441 125.588 119.600 -0.755 0.000 2.157 390 M HA 0.227 4.707 4.480 -0.000 0.000 0.354 390 M C -1.333 174.636 176.300 -0.552 0.000 1.170 390 M CA -0.359 54.503 55.300 -0.730 0.000 1.060 390 M CB 0.897 32.991 32.600 -0.843 0.000 1.615 390 M HN 0.838 nan 8.290 nan 0.000 0.460 391 H N 1.898 120.631 119.070 -0.562 0.000 2.860 391 H HA 0.539 5.095 4.556 -0.001 0.000 0.312 391 H C -0.585 174.596 175.328 -0.245 0.000 0.995 391 H CA -0.390 55.431 56.048 -0.379 0.000 1.311 391 H CB 1.149 30.640 29.762 -0.453 0.000 1.478 391 H HN 0.806 nan 8.280 nan 0.000 0.508 392 G N 4.492 112.978 108.800 -0.523 0.000 2.377 392 G HA2 0.299 4.259 3.960 -0.000 0.000 0.316 392 G HA3 0.299 4.259 3.960 -0.000 0.000 0.316 392 G C -0.458 174.134 174.900 -0.514 0.000 1.115 392 G CA -0.840 44.032 45.100 -0.381 0.000 0.952 392 G HN 0.872 nan 8.290 nan 0.000 0.441 393 Q N 1.573 121.114 119.800 -0.431 0.000 2.450 393 Q HA 0.187 4.527 4.340 -0.000 0.000 0.294 393 Q C 0.528 176.425 176.000 -0.173 0.000 1.129 393 Q CA 0.045 55.679 55.803 -0.281 0.000 0.970 393 Q CB 0.561 29.211 28.738 -0.147 0.000 1.294 393 Q HN 0.398 nan 8.270 nan 0.000 0.453 394 S N 1.200 116.837 115.700 -0.105 0.000 2.548 394 S HA 0.519 4.989 4.470 -0.000 0.000 0.277 394 S C -0.478 174.108 174.600 -0.024 0.000 1.315 394 S CA -0.210 57.957 58.200 -0.056 0.000 1.050 394 S CB -0.073 63.113 63.200 -0.024 0.000 0.918 394 S HN 1.082 nan 8.310 nan 0.000 0.497 395 V N 3.165 123.072 119.914 -0.012 0.000 2.888 395 V HA 0.659 4.779 4.120 -0.000 0.000 0.309 395 V C -0.651 175.461 176.094 0.029 0.000 1.114 395 V CA -1.265 61.040 62.300 0.007 0.000 0.940 395 V CB 1.674 33.498 31.823 0.002 0.000 1.021 395 V HN 0.969 nan 8.190 nan 0.000 0.426 396 K N 4.303 124.729 120.400 0.044 0.000 2.276 396 K HA 0.661 4.981 4.320 -0.000 0.000 0.283 396 K C -0.908 175.743 176.600 0.085 0.000 1.044 396 K CA -0.410 55.923 56.287 0.076 0.000 0.944 396 K CB 1.624 34.166 32.500 0.069 0.000 1.012 396 K HN 0.773 nan 8.250 nan 0.000 0.472 397 I N 2.129 122.780 120.570 0.135 0.000 2.525 397 I HA 0.132 4.302 4.170 -0.000 0.000 0.301 397 I C -0.321 175.925 176.117 0.216 0.000 0.992 397 I CA -1.046 60.329 61.300 0.126 0.000 1.162 397 I CB 1.589 39.625 38.000 0.060 0.000 1.332 397 I HN 0.662 nan 8.210 nan 0.000 0.458 398 N N 3.410 122.207 118.700 0.162 0.000 2.818 398 N HA 0.162 4.902 4.740 -0.000 0.000 0.301 398 N C -0.712 174.911 175.510 0.188 0.000 1.821 398 N CA -0.297 52.862 53.050 0.182 0.000 0.930 398 N CB 0.566 39.115 38.487 0.104 0.000 1.263 398 N HN 0.531 nan 8.380 nan 0.000 0.487 399 E N 0.017 120.387 120.200 0.284 0.000 2.277 399 E HA 0.526 4.876 4.350 -0.000 0.000 0.274 399 E C 1.094 177.905 176.600 0.353 0.000 1.022 399 E CA -0.288 56.260 56.400 0.247 0.000 0.853 399 E CB 0.768 30.550 29.700 0.138 0.000 1.086 399 E HN 0.392 nan 8.360 nan 0.000 0.397 400 G N 3.957 112.901 108.800 0.241 0.000 2.578 400 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.313 400 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.313 400 G C -1.377 173.590 174.900 0.111 0.000 1.324 400 G CA 0.172 45.403 45.100 0.218 0.000 0.955 400 G HN 0.691 nan 8.290 nan 0.000 0.541 401 P HA 0.188 nan 4.420 nan 0.000 0.255 401 P C -0.227 176.852 177.300 -0.369 0.000 1.248 401 P CA 0.552 63.482 63.100 -0.284 0.000 0.807 401 P CB 0.073 31.516 31.700 -0.429 0.000 1.150 402 Y N 0.034 120.368 120.300 0.057 0.000 2.432 402 Y HA 0.491 5.041 4.550 -0.000 0.000 0.322 402 Y C 1.101 176.941 175.900 -0.099 0.000 1.246 402 Y CA -0.646 57.376 58.100 -0.131 0.000 1.268 402 Y CB 0.862 39.104 38.460 -0.362 0.000 1.276 402 Y HN -0.224 nan 8.280 nan 0.000 0.499 403 Q N 1.834 121.541 119.800 -0.155 0.000 2.397 403 Q HA 0.375 4.715 4.340 -0.000 0.000 0.260 403 Q C -1.697 174.234 176.000 -0.116 0.000 1.002 403 Q CA -0.411 55.383 55.803 -0.014 0.000 0.716 403 Q CB 1.058 29.788 28.738 -0.013 0.000 1.258 403 Q HN 0.511 nan 8.270 nan 0.000 0.477 404 F N 0.447 120.450 119.950 0.088 0.000 2.525 404 F HA 0.560 5.087 4.527 -0.000 0.000 0.346 404 F C 0.394 176.221 175.800 0.046 0.000 1.072 404 F CA -1.173 56.868 58.000 0.068 0.000 1.033 404 F CB 0.958 40.006 39.000 0.079 0.000 1.324 404 F HN 0.304 nan 8.300 nan 0.000 0.491 405 E N -0.073 120.284 120.200 0.261 0.000 2.278 405 E HA 0.460 4.810 4.350 -0.000 0.000 0.272 405 E C -1.695 174.974 176.600 0.115 0.000 0.890 405 E CA -0.410 56.074 56.400 0.139 0.000 0.770 405 E CB 1.814 31.566 29.700 0.088 0.000 1.212 405 E HN 0.517 nan 8.360 nan 0.000 0.415 406 S N 3.306 119.046 115.700 0.067 0.000 2.482 406 S HA 0.553 5.023 4.470 -0.000 0.000 0.303 406 S C -1.523 173.075 174.600 -0.002 0.000 1.091 406 S CA -0.585 57.635 58.200 0.032 0.000 1.057 406 S CB 1.197 64.400 63.200 0.006 0.000 1.031 406 S HN 0.566 nan 8.310 nan 0.000 0.485 407 E N 2.314 122.507 120.200 -0.013 0.000 2.404 407 E HA 0.586 4.936 4.350 -0.000 0.000 0.298 407 E C -0.706 175.865 176.600 -0.048 0.000 0.908 407 E CA -0.683 55.688 56.400 -0.048 0.000 0.808 407 E CB 0.625 30.308 29.700 -0.028 0.000 1.380 407 E HN 0.657 nan 8.360 nan 0.000 0.392 408 G N 3.230 111.976 108.800 -0.089 0.000 2.682 408 G HA2 0.590 4.550 3.960 -0.000 0.000 0.300 408 G HA3 0.590 4.550 3.960 -0.000 0.000 0.300 408 G C -1.028 173.809 174.900 -0.105 0.000 1.391 408 G CA -0.944 44.117 45.100 -0.065 0.000 0.990 408 G HN 0.559 nan 8.290 nan 0.000 0.501 409 K N -0.154 120.228 120.400 -0.029 0.000 2.400 409 K HA 0.945 5.265 4.320 -0.000 0.000 0.249 409 K C -0.493 176.111 176.600 0.006 0.000 1.069 409 K CA -0.963 55.322 56.287 -0.004 0.000 0.965 409 K CB 2.119 34.750 32.500 0.217 0.000 1.365 409 K HN 1.230 nan 8.250 nan 0.000 0.539 410 A N -0.519 122.322 122.820 0.035 0.000 2.590 410 A HA 0.485 4.805 4.320 -0.000 0.000 0.296 410 A C -2.487 175.079 177.584 -0.030 0.000 1.050 410 A CA -0.862 51.169 52.037 -0.010 0.000 0.697 410 A CB 0.614 19.510 19.000 -0.174 0.000 1.277 410 A HN 0.625 nan 8.150 nan 0.000 0.411 411 W N 1.217 122.403 121.300 -0.190 0.000 2.656 411 W HA 0.683 5.343 4.660 -0.000 0.000 0.327 411 W C -0.626 175.507 176.519 -0.644 0.000 1.041 411 W CA -0.269 56.855 57.345 -0.369 0.000 1.229 411 W CB 1.918 31.157 29.460 -0.369 0.000 1.397 411 W HN 0.608 nan 8.180 nan 0.000 0.479 412 L N 4.189 125.076 121.223 -0.561 0.000 2.329 412 L HA 0.667 5.007 4.340 -0.000 0.000 0.279 412 L C -0.977 175.542 176.870 -0.585 0.000 1.014 412 L CA -0.925 53.632 54.840 -0.473 0.000 0.814 412 L CB 0.945 42.855 42.059 -0.247 0.000 1.257 412 L HN 0.213 nan 8.230 nan 0.000 0.424 413 F N 0.527 120.531 119.950 0.089 0.000 2.547 413 F HA 0.780 5.307 4.527 0.000 0.000 0.316 413 F C 0.458 176.320 175.800 0.103 0.000 1.121 413 F CA -0.738 57.337 58.000 0.125 0.000 0.911 413 F CB 2.358 41.460 39.000 0.169 0.000 1.179 413 F HN 0.420 nan 8.300 nan 0.000 0.443 414 G N 0.473 109.421 108.800 0.247 0.000 2.706 414 G HA2 0.578 4.538 3.960 -0.000 0.000 0.297 414 G HA3 0.578 4.538 3.960 -0.000 0.000 0.297 414 G C -1.860 173.110 174.900 0.117 0.000 1.403 414 G CA -0.764 44.446 45.100 0.183 0.000 0.954 414 G HN 0.579 nan 8.290 nan 0.000 0.500 415 T N 0.418 115.038 114.554 0.110 0.000 2.893 415 T HA 0.656 5.006 4.350 -0.000 0.000 0.293 415 T C -0.704 173.958 174.700 -0.062 0.000 1.027 415 T CA -0.617 61.470 62.100 -0.022 0.000 0.988 415 T CB 1.287 70.142 68.868 -0.022 0.000 1.043 415 T HN 0.555 nan 8.240 nan 0.000 0.461 416 N N 1.513 120.071 118.700 -0.236 0.000 2.277 416 N HA 0.575 5.315 4.740 -0.000 0.000 0.286 416 N C -1.778 173.484 175.510 -0.413 0.000 1.140 416 N CA -0.620 52.322 53.050 -0.180 0.000 0.799 416 N CB 1.874 40.315 38.487 -0.076 0.000 1.596 416 N HN 0.348 nan 8.380 nan 0.000 0.473 417 F N 0.756 120.721 119.950 0.026 0.000 2.508 417 F HA 0.443 4.970 4.527 0.000 0.000 0.325 417 F C -0.211 175.618 175.800 0.048 0.000 1.090 417 F CA -0.639 57.391 58.000 0.049 0.000 0.945 417 F CB 1.616 40.685 39.000 0.114 0.000 1.156 417 F HN 0.308 nan 8.300 nan 0.000 0.463 418 N N 2.009 120.868 118.700 0.266 0.000 2.442 418 N HA 0.327 5.067 4.740 -0.000 0.000 0.274 418 N C -1.908 173.843 175.510 0.401 0.000 1.002 418 N CA -0.619 52.567 53.050 0.227 0.000 0.910 418 N CB 1.527 40.072 38.487 0.097 0.000 1.244 418 N HN 0.460 nan 8.380 nan 0.000 0.492 419 Y N 1.971 122.461 120.300 0.317 0.000 2.391 419 Y HA 0.717 5.267 4.550 -0.000 0.000 0.341 419 Y C -1.309 174.840 175.900 0.414 0.000 0.965 419 Y CA -1.191 57.148 58.100 0.398 0.000 1.067 419 Y CB 1.330 40.092 38.460 0.504 0.000 1.199 419 Y HN 0.579 nan 8.280 nan 0.000 0.450 420 A N 6.408 129.034 122.820 -0.324 0.000 2.365 420 A HA 0.707 5.027 4.320 -0.000 0.000 0.318 420 A C -1.204 176.308 177.584 -0.120 0.000 1.091 420 A CA -0.664 51.274 52.037 -0.165 0.000 0.763 420 A CB 0.614 19.576 19.000 -0.064 0.000 1.248 420 A HN 0.763 nan 8.150 nan 0.000 0.442 421 F N 0.000 119.808 119.950 -0.237 0.000 2.286 421 F HA 0.000 4.527 4.527 0.000 0.000 0.279 421 F CA 0.000 57.925 58.000 -0.125 0.000 1.383 421 F CB 0.000 39.014 39.000 0.023 0.000 1.145 421 F HN 0.000 nan 8.300 nan 0.000 0.574