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 1r1d_1_B DATA FIRST_RESID 5 DATA SEQUENCE PPKPFFFEAG ERAVLLLHGF TGNSADVRXL GRFLESKGYT CHAPIYKGHG DATA SEQUENCE VPPEELVHTG PDDWWQDVXN GYQFLKNKGY EKIAVAGLSL GGVFSLKLGY DATA SEQUENCE TVPIEGIVTX CAPXYIKSEE TXYEGVLEYA REYKKREGKS EEQIEQEXER DATA SEQUENCE FKQTPXKTLK ALQELIADVR AHLDLVYAPT FVVQARHDEX INPDSANIIY DATA SEQUENCE NEIESPVKQI KWYEQSGHVI TLDQEKDQLH EDIYAFLESL DW 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 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.331 177.300 0.052 0.000 1.155 5 P CA 0.000 63.134 63.100 0.057 0.000 0.800 5 P CB 0.000 31.733 31.700 0.056 0.000 0.726 6 P HA 0.329 nan 4.420 nan 0.000 0.270 6 P C -0.497 176.827 177.300 0.040 0.000 1.223 6 P CA 0.136 63.261 63.100 0.042 0.000 0.785 6 P CB 1.787 33.497 31.700 0.017 0.000 0.923 7 K N 1.141 121.571 120.400 0.050 0.000 2.482 7 K HA 0.524 4.846 4.320 0.002 0.000 0.257 7 K C -2.628 173.982 176.600 0.016 0.000 0.969 7 K CA -2.007 54.304 56.287 0.040 0.000 0.842 7 K CB 1.626 34.166 32.500 0.067 0.000 1.359 7 K HN 0.239 nan 8.250 nan 0.000 0.441 8 P HA 0.058 nan 4.420 nan 0.000 0.271 8 P C -1.156 176.111 177.300 -0.055 0.000 1.233 8 P CA -0.085 62.907 63.100 -0.180 0.000 0.789 8 P CB 0.272 31.866 31.700 -0.176 0.000 0.951 9 F N -0.364 119.482 119.950 -0.172 0.000 2.599 9 F HA 0.775 5.304 4.527 0.002 0.000 0.311 9 F C -1.751 173.988 175.800 -0.101 0.000 1.076 9 F CA -1.654 56.234 58.000 -0.187 0.000 0.937 9 F CB 1.222 39.961 39.000 -0.435 0.000 1.282 9 F HN 0.127 nan 8.300 nan 0.000 0.460 10 F N 3.832 123.864 119.950 0.137 0.000 2.745 10 F HA 0.582 5.110 4.527 0.002 0.000 0.343 10 F C -2.351 173.654 175.800 0.342 0.000 1.196 10 F CA -2.348 55.771 58.000 0.198 0.000 1.021 10 F CB 1.153 40.303 39.000 0.249 0.000 1.297 10 F HN 0.499 nan 8.300 nan 0.000 0.486 11 F N 5.156 125.116 119.950 0.016 0.000 2.308 11 F HA 0.346 4.874 4.527 0.002 0.000 0.370 11 F C 0.340 175.903 175.800 -0.395 0.000 1.100 11 F CA -0.903 56.982 58.000 -0.190 0.000 1.108 11 F CB 0.985 39.944 39.000 -0.069 0.000 1.293 11 F HN 0.337 nan 8.300 nan 0.000 0.478 12 E N 2.639 122.587 120.200 -0.421 0.000 2.259 12 E HA 0.487 4.839 4.350 0.002 0.000 0.281 12 E C -0.046 176.482 176.600 -0.120 0.000 1.037 12 E CA -0.237 55.943 56.400 -0.367 0.000 0.854 12 E CB 1.537 31.031 29.700 -0.343 0.000 1.051 12 E HN 0.758 nan 8.360 nan 0.000 0.409 13 A N 3.229 126.021 122.820 -0.048 0.000 2.841 13 A HA 0.703 5.025 4.320 0.002 0.000 0.188 13 A C 0.593 178.170 177.584 -0.011 0.000 1.149 13 A CA 0.193 52.204 52.037 -0.044 0.000 1.384 13 A CB -0.239 18.727 19.000 -0.057 0.000 1.874 13 A HN 0.590 nan 8.150 nan 0.000 0.643 14 G N -0.817 107.945 108.800 -0.062 0.000 2.510 14 G HA2 0.412 4.373 3.960 0.002 0.000 0.280 14 G HA3 0.412 4.373 3.960 0.002 0.000 0.280 14 G C 0.521 175.452 174.900 0.053 0.000 1.386 14 G CA 0.571 45.634 45.100 -0.062 0.000 1.047 14 G HN 0.782 nan 8.290 nan 0.000 0.527 15 E N -0.793 119.415 120.200 0.015 0.000 2.274 15 E HA -0.026 4.325 4.350 0.002 0.000 0.194 15 E C 0.537 177.198 176.600 0.102 0.000 0.996 15 E CA 0.187 56.676 56.400 0.147 0.000 0.840 15 E CB 0.019 29.747 29.700 0.047 0.000 0.772 15 E HN 0.276 nan 8.360 nan 0.000 0.491 16 R N 1.443 121.791 120.500 -0.253 0.000 2.296 16 R HA 0.398 4.740 4.340 0.002 0.000 0.323 16 R C -0.541 175.662 176.300 -0.162 0.000 1.067 16 R CA 0.024 55.804 56.100 -0.533 0.000 0.946 16 R CB 1.219 30.659 30.300 -1.432 0.000 0.991 16 R HN 0.136 nan 8.270 nan 0.000 0.448 17 A N 3.033 125.915 122.820 0.104 0.000 2.340 17 A HA 0.644 4.965 4.320 0.002 0.000 0.331 17 A C -0.658 177.117 177.584 0.317 0.000 1.140 17 A CA -0.672 51.416 52.037 0.086 0.000 0.801 17 A CB 1.518 20.429 19.000 -0.148 0.000 1.234 17 A HN 0.449 nan 8.150 nan 0.000 0.469 18 V N 2.567 122.636 119.914 0.258 0.000 2.525 18 V HA 0.351 4.473 4.120 0.002 0.000 0.299 18 V C -0.791 175.424 176.094 0.202 0.000 1.034 18 V CA -0.453 62.015 62.300 0.280 0.000 0.863 18 V CB 1.375 33.361 31.823 0.271 0.000 0.999 18 V HN 0.852 nan 8.190 nan 0.000 0.423 19 L N 6.465 127.798 121.223 0.183 0.000 2.290 19 L HA 0.571 4.913 4.340 0.002 0.000 0.284 19 L C -0.661 176.243 176.870 0.057 0.000 1.078 19 L CA 0.333 55.239 54.840 0.110 0.000 0.815 19 L CB 0.770 42.913 42.059 0.140 0.000 1.162 19 L HN 0.561 nan 8.230 nan 0.000 0.435 20 L N 6.859 128.052 121.223 -0.051 0.000 2.298 20 L HA 0.474 4.815 4.340 0.002 0.000 0.284 20 L C -0.828 175.957 176.870 -0.142 0.000 1.013 20 L CA -0.465 54.344 54.840 -0.052 0.000 0.824 20 L CB 1.250 43.293 42.059 -0.027 0.000 1.221 20 L HN 0.534 nan 8.230 nan 0.000 0.418 21 L N 3.373 124.561 121.223 -0.058 0.000 2.313 21 L HA 0.433 4.774 4.340 0.002 0.000 0.283 21 L C 0.019 176.838 176.870 -0.084 0.000 1.013 21 L CA -0.917 53.874 54.840 -0.083 0.000 0.816 21 L CB 1.370 43.490 42.059 0.102 0.000 1.236 21 L HN 0.630 nan 8.230 nan 0.000 0.419 22 H N 1.238 120.150 119.070 -0.264 0.000 2.490 22 H HA 0.724 5.282 4.556 0.002 0.000 0.354 22 H C 0.237 175.502 175.328 -0.105 0.000 1.365 22 H CA -0.383 55.516 56.048 -0.249 0.000 1.413 22 H CB 0.644 30.175 29.762 -0.386 0.000 1.631 22 H HN 0.534 nan 8.280 nan 0.000 0.607 23 G N -1.084 107.844 108.800 0.214 0.000 2.613 23 G HA2 0.316 4.277 3.960 0.002 0.000 0.303 23 G HA3 0.316 4.277 3.960 0.002 0.000 0.303 23 G C -1.222 173.851 174.900 0.289 0.000 1.312 23 G CA -0.903 44.340 45.100 0.237 0.000 1.036 23 G HN 0.605 nan 8.290 nan 0.000 0.513 24 F N 1.500 121.487 119.950 0.062 0.000 2.543 24 F HA 0.307 4.836 4.527 0.002 0.000 0.375 24 F C 1.650 177.422 175.800 -0.046 0.000 1.075 24 F CA 0.840 58.837 58.000 -0.004 0.000 1.225 24 F CB 0.137 39.106 39.000 -0.052 0.000 1.099 24 F HN 1.064 nan 8.300 nan 0.000 0.561 25 T N 1.074 115.279 114.554 -0.581 0.000 6.412 25 T HA -0.170 4.182 4.350 0.002 0.000 0.279 25 T C 0.497 174.856 174.700 -0.568 0.000 2.177 25 T CA 0.697 62.142 62.100 -1.092 0.000 3.599 25 T CB -2.357 65.549 68.868 -1.603 0.000 1.259 25 T HN 1.352 nan 8.240 nan 0.000 1.146 26 G N 1.501 110.193 108.800 -0.181 0.000 2.583 26 G HA2 0.731 4.693 3.960 0.002 0.000 0.280 26 G HA3 0.731 4.693 3.960 0.002 0.000 0.280 26 G C -0.193 174.346 174.900 -0.602 0.000 1.376 26 G CA -0.291 44.662 45.100 -0.245 0.000 1.043 26 G HN 1.270 nan 8.290 nan 0.000 0.538 27 N N -4.242 113.987 118.700 -0.785 0.000 3.378 27 N HA 0.230 4.971 4.740 0.002 0.000 0.294 27 N C 0.822 175.987 175.510 -0.575 0.000 1.544 27 N CA 0.147 52.580 53.050 -1.028 0.000 0.872 27 N CB 0.745 38.996 38.487 -0.393 0.000 1.670 27 N HN 0.419 nan 8.380 nan 0.000 0.551 28 S N -1.446 114.065 115.700 -0.314 0.000 2.419 28 S HA -0.129 4.342 4.470 0.002 0.000 0.233 28 S C 1.883 176.530 174.600 0.080 0.000 1.016 28 S CA 0.875 59.009 58.200 -0.109 0.000 0.974 28 S CB -1.051 62.063 63.200 -0.143 0.000 0.786 28 S HN 0.790 nan 8.310 nan 0.000 0.492 29 A N 2.557 125.396 122.820 0.032 0.000 1.978 29 A HA -0.164 4.157 4.320 0.002 0.000 0.220 29 A C 1.865 179.486 177.584 0.062 0.000 1.170 29 A CA 1.735 53.814 52.037 0.070 0.000 0.636 29 A CB -0.813 18.203 19.000 0.027 0.000 0.810 29 A HN 0.530 nan 8.150 nan 0.000 0.448 30 D N -0.519 119.887 120.400 0.011 0.000 2.263 30 D HA -0.082 4.560 4.640 0.002 0.000 0.208 30 D C 1.586 177.919 176.300 0.055 0.000 0.971 30 D CA 1.737 55.744 54.000 0.011 0.000 0.867 30 D CB -0.105 40.676 40.800 -0.031 0.000 0.929 30 D HN 0.549 nan 8.370 nan 0.000 0.492 31 V N -2.394 117.588 119.914 0.115 0.000 3.276 31 V HA 0.283 4.405 4.120 0.002 0.000 0.319 31 V C 0.876 177.146 176.094 0.292 0.000 1.427 31 V CA -0.679 61.721 62.300 0.168 0.000 1.102 31 V CB -0.027 31.877 31.823 0.135 0.000 1.020 31 V HN -0.165 nan 8.190 nan 0.000 0.456 35 G N 0.743 109.649 108.800 0.177 0.000 2.421 35 G HA2 -0.203 3.759 3.960 0.002 0.000 0.216 35 G HA3 -0.203 3.759 3.960 0.002 0.000 0.216 35 G C 1.437 176.503 174.900 0.277 0.000 1.171 35 G CA 0.947 46.223 45.100 0.293 0.000 0.775 35 G HN 0.230 nan 8.290 nan 0.000 0.543 36 R N -0.269 120.299 120.500 0.113 0.000 2.091 36 R HA -0.038 4.304 4.340 0.002 0.000 0.238 36 R C 2.245 178.485 176.300 -0.099 0.000 1.136 36 R CA 0.970 56.988 56.100 -0.137 0.000 0.959 36 R CB -1.224 28.958 30.300 -0.197 0.000 0.856 36 R HN 0.488 nan 8.270 nan 0.000 0.437 37 F N 1.276 121.099 119.950 -0.212 0.000 2.102 37 F HA -0.126 4.403 4.527 0.002 0.000 0.298 37 F C 2.122 177.821 175.800 -0.168 0.000 1.105 37 F CA 1.312 59.162 58.000 -0.250 0.000 1.239 37 F CB -0.291 38.404 39.000 -0.508 0.000 0.991 37 F HN -0.110 nan 8.300 nan 0.000 0.474 38 L N 0.174 121.393 121.223 -0.007 0.000 2.083 38 L HA -0.204 4.138 4.340 0.002 0.000 0.209 38 L C 2.533 179.401 176.870 -0.003 0.000 1.083 38 L CA 1.850 56.692 54.840 0.003 0.000 0.752 38 L CB -0.876 41.268 42.059 0.141 0.000 0.899 38 L HN 0.289 nan 8.230 nan 0.000 0.433 39 E N 0.474 120.678 120.200 0.007 0.000 2.058 39 E HA -0.275 4.077 4.350 0.002 0.000 0.194 39 E C 2.213 178.723 176.600 -0.150 0.000 0.997 39 E CA 1.728 58.112 56.400 -0.025 0.000 0.801 39 E CB -0.030 29.637 29.700 -0.054 0.000 0.746 39 E HN 0.458 nan 8.360 nan 0.000 0.450 40 S N -0.269 115.277 115.700 -0.257 0.000 2.469 40 S HA -0.076 4.396 4.470 0.002 0.000 0.238 40 S C 1.533 175.917 174.600 -0.359 0.000 0.998 40 S CA 0.733 58.746 58.200 -0.311 0.000 0.957 40 S CB -0.008 62.972 63.200 -0.367 0.000 0.764 40 S HN 0.111 nan 8.310 nan 0.000 0.514 41 K N 0.378 120.542 120.400 -0.392 0.000 2.358 41 K HA 0.309 4.630 4.320 0.002 0.000 0.197 41 K C 1.275 177.816 176.600 -0.098 0.000 1.025 41 K CA 0.569 56.639 56.287 -0.361 0.000 1.104 41 K CB 0.271 32.363 32.500 -0.679 0.000 0.855 41 K HN 0.568 nan 8.250 nan 0.000 0.531 42 G N 0.890 109.629 108.800 -0.103 0.000 2.176 42 G HA2 -0.260 3.701 3.960 0.002 0.000 0.232 42 G HA3 -0.260 3.701 3.960 0.002 0.000 0.232 42 G C -0.376 174.386 174.900 -0.229 0.000 0.986 42 G CA -0.348 44.658 45.100 -0.157 0.000 0.643 42 G HN 0.253 nan 8.290 nan 0.000 0.522 43 Y N 1.547 121.794 120.300 -0.089 0.000 2.320 43 Y HA 0.554 5.105 4.550 0.002 0.000 0.334 43 Y C 1.213 177.098 175.900 -0.026 0.000 1.055 43 Y CA -0.142 57.919 58.100 -0.066 0.000 1.143 43 Y CB 1.477 39.936 38.460 -0.002 0.000 1.193 43 Y HN 0.028 nan 8.280 nan 0.000 0.477 44 T N 3.671 118.257 114.554 0.053 0.000 2.901 44 T HA 0.262 4.614 4.350 0.002 0.000 0.301 44 T C -0.551 174.225 174.700 0.128 0.000 1.012 44 T CA -0.031 62.077 62.100 0.014 0.000 1.135 44 T CB -0.193 68.547 68.868 -0.214 0.000 0.936 44 T HN 0.631 nan 8.240 nan 0.000 0.539 45 C N 3.399 122.832 119.300 0.221 0.000 2.626 45 C HA 0.646 5.107 4.460 0.002 0.000 0.310 45 C C -0.368 174.843 174.990 0.368 0.000 1.191 45 C CA -0.802 58.389 59.018 0.289 0.000 1.517 45 C CB 0.857 28.806 27.740 0.347 0.000 2.102 45 C HN 1.032 nan 8.230 nan 0.000 0.479 46 H N 0.951 120.087 119.070 0.110 0.000 2.759 46 H HA 0.714 5.272 4.556 0.002 0.000 0.354 46 H C -0.825 174.256 175.328 -0.411 0.000 1.074 46 H CA -0.011 55.986 56.048 -0.085 0.000 1.226 46 H CB 1.442 31.181 29.762 -0.040 0.000 1.648 46 H HN 0.898 nan 8.280 nan 0.000 0.529 47 A N 7.240 129.265 122.820 -1.326 0.000 2.340 47 A HA 0.510 4.831 4.320 0.002 0.000 0.297 47 A C -2.975 173.917 177.584 -1.153 0.000 1.195 47 A CA -1.566 49.695 52.037 -1.293 0.000 0.769 47 A CB 1.056 19.028 19.000 -1.713 0.000 1.163 47 A HN 0.592 nan 8.150 nan 0.000 0.472 48 P HA 0.619 nan 4.420 nan 0.000 0.297 48 P C -0.668 176.425 177.300 -0.345 0.000 1.307 48 P CA -0.480 62.288 63.100 -0.553 0.000 0.773 48 P CB 1.224 32.701 31.700 -0.372 0.000 1.265 49 I N -0.146 120.322 120.570 -0.170 0.000 2.466 49 I HA 0.244 4.415 4.170 0.002 0.000 0.289 49 I C -0.106 176.070 176.117 0.097 0.000 1.026 49 I CA -1.100 60.179 61.300 -0.036 0.000 1.078 49 I CB 1.244 39.227 38.000 -0.028 0.000 1.249 49 I HN 0.189 nan 8.210 nan 0.000 0.429 50 Y N 4.518 124.889 120.300 0.118 0.000 2.480 50 Y HA 0.066 4.618 4.550 0.002 0.000 0.338 50 Y C 0.846 176.905 175.900 0.265 0.000 1.220 50 Y CA -0.709 57.401 58.100 0.016 0.000 1.430 50 Y CB 0.138 38.334 38.460 -0.440 0.000 1.311 50 Y HN 0.445 nan 8.280 nan 0.000 0.575 51 K N 0.783 121.513 120.400 0.549 0.000 2.485 51 K HA 0.221 4.542 4.320 0.002 0.000 0.277 51 K C 1.111 178.096 176.600 0.641 0.000 0.990 51 K CA 1.092 57.664 56.287 0.476 0.000 0.994 51 K CB -0.130 32.603 32.500 0.388 0.000 0.906 51 K HN 0.951 nan 8.250 nan 0.000 0.488 52 G N 2.188 111.242 108.800 0.425 0.000 2.179 52 G HA2 -0.244 3.718 3.960 0.002 0.000 0.260 52 G HA3 -0.244 3.718 3.960 0.002 0.000 0.260 52 G C -0.451 174.527 174.900 0.129 0.000 0.977 52 G CA 0.557 45.857 45.100 0.333 0.000 0.641 52 G HN 0.773 nan 8.290 nan 0.000 0.533 53 H N -1.341 117.821 119.070 0.155 0.000 2.670 53 H HA 0.550 5.107 4.556 0.002 0.000 0.361 53 H C 1.151 176.491 175.328 0.020 0.000 1.169 53 H CA 0.411 56.485 56.048 0.044 0.000 1.198 53 H CB 1.543 31.305 29.762 -0.000 0.000 1.700 53 H HN 1.104 nan 8.280 nan 0.000 0.542 54 G N -0.018 108.838 108.800 0.094 0.000 2.155 54 G HA2 -0.199 3.762 3.960 0.002 0.000 0.257 54 G HA3 -0.199 3.762 3.960 0.002 0.000 0.257 54 G C 0.011 174.970 174.900 0.098 0.000 0.983 54 G CA 0.748 45.890 45.100 0.070 0.000 0.676 54 G HN 0.844 nan 8.290 nan 0.000 0.528 55 V N -4.869 115.092 119.914 0.078 0.000 3.156 55 V HA 0.936 5.058 4.120 0.002 0.000 0.310 55 V C -2.433 173.589 176.094 -0.119 0.000 1.234 55 V CA -2.631 59.698 62.300 0.049 0.000 1.065 55 V CB 1.339 33.199 31.823 0.061 0.000 1.088 55 V HN 0.003 nan 8.190 nan 0.000 0.451 56 P HA 0.221 nan 4.420 nan 0.000 0.267 56 P C -2.050 175.003 177.300 -0.411 0.000 1.200 56 P CA -0.866 61.923 63.100 -0.517 0.000 0.772 56 P CB 0.118 31.721 31.700 -0.162 0.000 0.855 57 P HA -0.204 nan 4.420 nan 0.000 0.218 57 P C 0.883 178.294 177.300 0.185 0.000 1.146 57 P CA 1.535 64.502 63.100 -0.221 0.000 0.813 57 P CB 0.216 31.613 31.700 -0.503 0.000 0.778 58 E N -0.027 120.286 120.200 0.188 0.000 2.209 58 E HA -0.166 4.185 4.350 0.002 0.000 0.196 58 E C 2.048 178.759 176.600 0.185 0.000 0.993 58 E CA 1.017 57.561 56.400 0.240 0.000 0.819 58 E CB -0.496 29.316 29.700 0.187 0.000 0.745 58 E HN 0.331 nan 8.360 nan 0.000 0.477 59 E N -0.044 120.248 120.200 0.152 0.000 2.152 59 E HA -0.110 4.241 4.350 0.002 0.000 0.192 59 E C 2.086 178.811 176.600 0.208 0.000 0.983 59 E CA 0.301 56.816 56.400 0.192 0.000 0.818 59 E CB -0.308 29.470 29.700 0.130 0.000 0.758 59 E HN 0.215 nan 8.360 nan 0.000 0.467 60 L N 1.470 122.787 121.223 0.158 0.000 2.042 60 L HA -0.160 4.181 4.340 0.002 0.000 0.210 60 L C 2.399 179.417 176.870 0.248 0.000 1.076 60 L CA 1.519 56.466 54.840 0.179 0.000 0.749 60 L CB -0.572 41.541 42.059 0.089 0.000 0.893 60 L HN 0.093 nan 8.230 nan 0.000 0.432 61 V N -3.363 116.621 119.914 0.117 0.000 3.026 61 V HA -0.194 3.927 4.120 0.002 0.000 0.265 61 V C 1.841 177.838 176.094 -0.162 0.000 1.121 61 V CA 1.699 63.984 62.300 -0.024 0.000 1.142 61 V CB -1.337 30.339 31.823 -0.245 0.000 0.730 61 V HN 0.598 nan 8.190 nan 0.000 0.503 62 H N 1.213 120.361 119.070 0.130 0.000 2.529 62 H HA 0.304 4.861 4.556 0.002 0.000 0.277 62 H C 1.015 176.409 175.328 0.111 0.000 1.004 62 H CA 0.820 56.922 56.048 0.090 0.000 1.167 62 H CB 0.292 30.094 29.762 0.067 0.000 1.445 62 H HN 0.749 nan 8.280 nan 0.000 0.554 63 T N -1.789 112.925 114.554 0.266 0.000 2.942 63 T HA 0.719 5.070 4.350 0.002 0.000 0.289 63 T C 0.581 175.302 174.700 0.035 0.000 1.044 63 T CA -0.745 61.492 62.100 0.228 0.000 1.023 63 T CB 2.963 72.147 68.868 0.528 0.000 1.123 63 T HN 0.188 nan 8.240 nan 0.000 0.512 64 G N 0.047 108.548 108.800 -0.498 0.000 2.727 64 G HA2 0.624 4.586 3.960 0.002 0.000 0.289 64 G HA3 0.624 4.586 3.960 0.002 0.000 0.289 64 G C -2.359 171.476 174.900 -1.774 0.000 1.418 64 G CA -1.453 43.026 45.100 -1.034 0.000 0.818 64 G HN 0.454 nan 8.290 nan 0.000 0.486 65 P HA -0.097 nan 4.420 nan 0.000 0.217 65 P C 0.649 177.811 177.300 -0.229 0.000 1.148 65 P CA 1.154 63.926 63.100 -0.545 0.000 0.828 65 P CB 0.312 31.923 31.700 -0.147 0.000 0.783 66 D N -0.364 119.878 120.400 -0.264 0.000 2.219 66 D HA -0.116 4.526 4.640 0.002 0.000 0.205 66 D C 1.640 177.889 176.300 -0.084 0.000 0.970 66 D CA 0.915 54.855 54.000 -0.101 0.000 0.851 66 D CB -0.387 40.355 40.800 -0.097 0.000 0.943 66 D HN 0.240 nan 8.370 nan 0.000 0.488 67 D N -0.430 119.834 120.400 -0.228 0.000 2.144 67 D HA -0.088 4.553 4.640 0.002 0.000 0.207 67 D C 2.168 178.466 176.300 -0.003 0.000 0.970 67 D CA 0.443 54.380 54.000 -0.106 0.000 0.853 67 D CB -0.304 40.442 40.800 -0.089 0.000 1.007 67 D HN 0.305 nan 8.370 nan 0.000 0.469 68 W N 1.392 122.678 121.300 -0.024 0.000 2.338 68 W HA -0.140 4.521 4.660 0.002 0.000 0.304 68 W C 2.258 178.424 176.519 -0.589 0.000 1.212 68 W CA -0.068 57.090 57.345 -0.313 0.000 1.264 68 W CB -1.635 27.574 29.460 -0.418 0.000 1.142 68 W HN 0.230 nan 8.180 nan 0.000 0.512 69 W N 1.654 122.645 121.300 -0.516 0.000 2.350 69 W HA -0.233 4.428 4.660 0.002 0.000 0.289 69 W C 1.804 178.108 176.519 -0.359 0.000 1.215 69 W CA 1.748 58.695 57.345 -0.663 0.000 1.236 69 W CB -0.274 28.983 29.460 -0.339 0.000 1.130 69 W HN 0.101 nan 8.180 nan 0.000 0.541 70 Q N -0.071 119.601 119.800 -0.214 0.000 2.167 70 Q HA -0.190 4.152 4.340 0.002 0.000 0.202 70 Q C 1.700 177.560 176.000 -0.234 0.000 0.970 70 Q CA 1.618 57.281 55.803 -0.234 0.000 0.855 70 Q CB -0.292 28.402 28.738 -0.073 0.000 0.911 70 Q HN 0.285 nan 8.270 nan 0.000 0.438 71 D N 0.062 120.364 120.400 -0.164 0.000 2.183 71 D HA -0.047 4.594 4.640 0.002 0.000 0.203 71 D C 0.938 177.131 176.300 -0.178 0.000 0.969 71 D CA 0.416 54.364 54.000 -0.086 0.000 0.842 71 D CB 0.181 41.034 40.800 0.089 0.000 0.957 71 D HN 0.013 nan 8.370 nan 0.000 0.484 75 G N 0.096 108.914 108.800 0.030 0.000 2.394 75 G HA2 -0.240 3.721 3.960 0.002 0.000 0.215 75 G HA3 -0.240 3.721 3.960 0.002 0.000 0.215 75 G C 1.348 176.380 174.900 0.220 0.000 1.165 75 G CA 1.050 46.234 45.100 0.140 0.000 0.784 75 G HN 0.335 nan 8.290 nan 0.000 0.535 76 Y N 0.933 121.236 120.300 0.005 0.000 2.145 76 Y HA -0.124 4.427 4.550 0.002 0.000 0.286 76 Y C 3.014 178.942 175.900 0.046 0.000 1.145 76 Y CA 2.061 60.174 58.100 0.020 0.000 1.148 76 Y CB -0.036 38.387 38.460 -0.061 0.000 0.981 76 Y HN 0.108 nan 8.280 nan 0.000 0.507 77 Q N -0.361 119.502 119.800 0.105 0.000 2.124 77 Q HA -0.214 4.127 4.340 0.002 0.000 0.202 77 Q C 2.255 178.233 176.000 -0.036 0.000 0.977 77 Q CA 1.740 57.550 55.803 0.012 0.000 0.850 77 Q CB -0.983 27.784 28.738 0.048 0.000 0.901 77 Q HN 0.645 nan 8.270 nan 0.000 0.429 78 F N 1.031 120.887 119.950 -0.156 0.000 2.091 78 F HA -0.250 4.279 4.527 0.002 0.000 0.299 78 F C 1.953 177.570 175.800 -0.305 0.000 1.103 78 F CA 1.372 59.206 58.000 -0.278 0.000 1.228 78 F CB -0.207 38.525 39.000 -0.447 0.000 0.984 78 F HN 0.007 nan 8.300 nan 0.000 0.477 79 L N -0.168 121.023 121.223 -0.052 0.000 2.056 79 L HA -0.192 4.149 4.340 0.002 0.000 0.207 79 L C 2.535 179.386 176.870 -0.033 0.000 1.078 79 L CA 0.921 55.738 54.840 -0.038 0.000 0.749 79 L CB -0.724 41.338 42.059 0.005 0.000 0.901 79 L HN -0.005 nan 8.230 nan 0.000 0.433 80 K N 0.244 120.533 120.400 -0.184 0.000 2.026 80 K HA -0.117 4.204 4.320 0.002 0.000 0.208 80 K C 1.803 178.318 176.600 -0.142 0.000 1.048 80 K CA 1.223 57.410 56.287 -0.167 0.000 0.929 80 K CB -0.808 31.564 32.500 -0.212 0.000 0.713 80 K HN 0.266 nan 8.250 nan 0.000 0.439 81 N N 1.246 119.837 118.700 -0.181 0.000 2.430 81 N HA -0.123 4.619 4.740 0.002 0.000 0.186 81 N C 1.033 176.398 175.510 -0.242 0.000 1.032 81 N CA 0.874 53.805 53.050 -0.198 0.000 0.893 81 N CB -0.007 38.349 38.487 -0.220 0.000 0.957 81 N HN 0.287 nan 8.380 nan 0.000 0.442 82 K N -0.547 119.692 120.400 -0.269 0.000 2.387 82 K HA 0.172 4.493 4.320 0.002 0.000 0.198 82 K C 0.726 177.129 176.600 -0.327 0.000 1.022 82 K CA 0.272 56.400 56.287 -0.265 0.000 1.128 82 K CB 0.527 32.892 32.500 -0.225 0.000 0.853 82 K HN 0.189 nan 8.250 nan 0.000 0.523 83 G N 0.850 109.487 108.800 -0.271 0.000 2.194 83 G HA2 -0.277 3.685 3.960 0.002 0.000 0.236 83 G HA3 -0.277 3.685 3.960 0.002 0.000 0.236 83 G C -0.245 174.452 174.900 -0.338 0.000 0.987 83 G CA -0.376 44.540 45.100 -0.306 0.000 0.635 83 G HN 0.292 nan 8.290 nan 0.000 0.520 84 Y N 1.483 121.758 120.300 -0.041 0.000 2.537 84 Y HA 0.350 4.901 4.550 0.002 0.000 0.339 84 Y C 1.609 177.511 175.900 0.005 0.000 1.066 84 Y CA 0.804 58.907 58.100 0.004 0.000 1.357 84 Y CB 0.821 39.300 38.460 0.032 0.000 1.175 84 Y HN 0.390 nan 8.280 nan 0.000 0.525 85 E N 3.148 123.436 120.200 0.146 0.000 2.076 85 E HA -0.067 4.284 4.350 0.002 0.000 0.190 85 E C -0.223 176.481 176.600 0.175 0.000 0.979 85 E CA 0.802 57.274 56.400 0.120 0.000 0.807 85 E CB 0.304 30.063 29.700 0.098 0.000 0.761 85 E HN 0.537 nan 8.360 nan 0.000 0.454 86 K N 0.734 121.301 120.400 0.277 0.000 2.244 86 K HA 0.493 4.814 4.320 0.002 0.000 0.260 86 K C -0.903 175.956 176.600 0.432 0.000 0.951 86 K CA -0.427 56.058 56.287 0.329 0.000 0.826 86 K CB 2.198 34.953 32.500 0.425 0.000 1.108 86 K HN 0.052 nan 8.250 nan 0.000 0.433 87 I N 2.147 122.906 120.570 0.315 0.000 2.533 87 I HA 0.409 4.581 4.170 0.002 0.000 0.290 87 I C -0.527 175.764 176.117 0.290 0.000 1.056 87 I CA -0.801 60.699 61.300 0.333 0.000 1.057 87 I CB 2.070 40.204 38.000 0.224 0.000 1.240 87 I HN 0.648 nan 8.210 nan 0.000 0.423 88 A N 5.367 128.404 122.820 0.361 0.000 2.299 88 A HA 0.889 5.210 4.320 0.002 0.000 0.332 88 A C -1.124 176.620 177.584 0.267 0.000 1.131 88 A CA -0.640 51.559 52.037 0.270 0.000 0.844 88 A CB 2.001 21.218 19.000 0.361 0.000 1.251 88 A HN 0.490 nan 8.150 nan 0.000 0.486 89 V N -0.297 119.750 119.914 0.223 0.000 2.760 89 V HA 0.774 4.896 4.120 0.002 0.000 0.309 89 V C -0.614 175.580 176.094 0.167 0.000 1.077 89 V CA 0.162 62.574 62.300 0.187 0.000 0.910 89 V CB 1.755 33.676 31.823 0.163 0.000 1.008 89 V HN 1.771 nan 8.190 nan 0.000 0.424 90 A N 4.221 127.123 122.820 0.137 0.000 2.359 90 A HA 0.951 5.273 4.320 0.002 0.000 0.303 90 A C -0.181 177.445 177.584 0.071 0.000 1.066 90 A CA 0.020 52.120 52.037 0.104 0.000 0.730 90 A CB 1.650 20.719 19.000 0.115 0.000 1.211 90 A HN 1.609 nan 8.150 nan 0.000 0.439 91 G N 0.617 109.448 108.800 0.052 0.000 2.542 91 G HA2 0.578 4.539 3.960 0.002 0.000 0.311 91 G HA3 0.578 4.539 3.960 0.002 0.000 0.311 91 G C -1.464 173.444 174.900 0.013 0.000 1.298 91 G CA -0.511 44.622 45.100 0.055 0.000 0.973 91 G HN 0.892 nan 8.290 nan 0.000 0.487 92 L N 2.432 123.664 121.223 0.015 0.000 2.282 92 L HA 0.646 4.987 4.340 0.002 0.000 0.288 92 L C 1.051 177.925 176.870 0.007 0.000 1.033 92 L CA 0.974 55.797 54.840 -0.029 0.000 0.807 92 L CB 0.905 42.941 42.059 -0.038 0.000 1.209 92 L HN 0.967 nan 8.230 nan 0.000 0.423 93 S N 3.225 118.915 115.700 -0.016 0.000 4.114 93 S HA -0.342 4.129 4.470 0.002 0.000 0.618 93 S C 1.081 175.728 174.600 0.077 0.000 1.937 93 S CA 1.524 59.777 58.200 0.088 0.000 4.228 93 S CB -1.401 61.915 63.200 0.193 0.000 0.216 93 S HN 0.899 nan 8.310 nan 0.000 0.528 94 L N 2.852 124.134 121.223 0.099 0.000 2.187 94 L HA 0.099 4.441 4.340 0.002 0.000 0.213 94 L C 2.405 179.274 176.870 -0.001 0.000 1.100 94 L CA 2.833 57.669 54.840 -0.007 0.000 0.765 94 L CB -1.300 40.768 42.059 0.014 0.000 0.904 94 L HN 0.692 nan 8.230 nan 0.000 0.437 95 G N -1.365 107.527 108.800 0.154 0.000 2.448 95 G HA2 -0.212 3.749 3.960 0.002 0.000 0.219 95 G HA3 -0.212 3.749 3.960 0.002 0.000 0.219 95 G C 1.510 176.511 174.900 0.169 0.000 1.127 95 G CA 0.572 45.824 45.100 0.253 0.000 0.766 95 G HN 0.570 nan 8.290 nan 0.000 0.552 96 G N 0.276 109.118 108.800 0.071 0.000 2.403 96 G HA2 -0.065 3.897 3.960 0.002 0.000 0.216 96 G HA3 -0.065 3.897 3.960 0.002 0.000 0.216 96 G C 1.721 176.639 174.900 0.030 0.000 1.154 96 G CA 1.016 46.139 45.100 0.039 0.000 0.784 96 G HN 0.306 nan 8.290 nan 0.000 0.538 97 V N 0.457 120.353 119.914 -0.030 0.000 2.358 97 V HA -0.092 4.029 4.120 0.002 0.000 0.246 97 V C 2.459 178.535 176.094 -0.029 0.000 1.047 97 V CA 1.312 63.556 62.300 -0.093 0.000 1.035 97 V CB -0.605 31.075 31.823 -0.239 0.000 0.658 97 V HN 0.273 nan 8.190 nan 0.000 0.452 98 F N 0.747 120.733 119.950 0.061 0.000 2.234 98 F HA -0.090 4.438 4.527 0.002 0.000 0.299 98 F C 2.630 178.515 175.800 0.142 0.000 1.087 98 F CA 1.263 59.349 58.000 0.143 0.000 1.340 98 F CB -0.960 38.166 39.000 0.210 0.000 1.031 98 F HN 0.059 nan 8.300 nan 0.000 0.500 99 S N 0.297 116.153 115.700 0.260 0.000 2.368 99 S HA -0.126 4.345 4.470 0.002 0.000 0.224 99 S C 2.218 176.877 174.600 0.098 0.000 1.029 99 S CA 0.966 59.264 58.200 0.163 0.000 0.988 99 S CB -0.518 62.754 63.200 0.121 0.000 0.838 99 S HN 0.269 nan 8.310 nan 0.000 0.462 100 L N 1.357 122.620 121.223 0.067 0.000 2.017 100 L HA -0.114 4.227 4.340 0.002 0.000 0.208 100 L C 2.571 179.372 176.870 -0.116 0.000 1.073 100 L CA 1.314 56.175 54.840 0.036 0.000 0.745 100 L CB -0.423 41.673 42.059 0.062 0.000 0.894 100 L HN 0.250 nan 8.230 nan 0.000 0.432 101 K N 0.250 120.529 120.400 -0.201 0.000 2.057 101 K HA -0.239 4.083 4.320 0.002 0.000 0.207 101 K C 2.180 178.445 176.600 -0.558 0.000 1.049 101 K CA 1.458 57.333 56.287 -0.687 0.000 0.931 101 K CB -0.143 32.079 32.500 -0.463 0.000 0.714 101 K HN 0.064 nan 8.250 nan 0.000 0.440 102 L N 0.944 122.172 121.223 0.009 0.000 2.083 102 L HA -0.057 4.284 4.340 0.002 0.000 0.209 102 L C 2.112 178.928 176.870 -0.090 0.000 1.083 102 L CA 2.147 57.026 54.840 0.065 0.000 0.752 102 L CB -0.979 41.116 42.059 0.059 0.000 0.899 102 L HN 0.316 nan 8.230 nan 0.000 0.433 103 G N -1.041 107.716 108.800 -0.071 0.000 2.479 103 G HA2 -0.315 3.646 3.960 0.002 0.000 0.220 103 G HA3 -0.315 3.646 3.960 0.002 0.000 0.220 103 G C 0.965 175.915 174.900 0.083 0.000 1.115 103 G CA 1.154 46.264 45.100 0.018 0.000 0.757 103 G HN 0.687 nan 8.290 nan 0.000 0.560 104 Y N -1.909 118.434 120.300 0.072 0.000 2.660 104 Y HA 0.577 5.129 4.550 0.002 0.000 0.254 104 Y C 1.582 177.504 175.900 0.036 0.000 1.176 104 Y CA -0.145 57.991 58.100 0.061 0.000 1.195 104 Y CB -0.215 38.282 38.460 0.060 0.000 1.190 104 Y HN -0.037 nan 8.280 nan 0.000 0.535 105 T N -0.080 114.486 114.554 0.020 0.000 3.056 105 T HA 0.258 4.609 4.350 0.002 0.000 0.243 105 T C 0.489 175.183 174.700 -0.010 0.000 0.995 105 T CA 0.921 63.048 62.100 0.046 0.000 1.091 105 T CB 0.109 69.017 68.868 0.068 0.000 0.990 105 T HN 0.184 nan 8.240 nan 0.000 0.464 106 V N -0.973 118.876 119.914 -0.110 0.000 3.141 106 V HA 0.706 4.827 4.120 0.002 0.000 0.312 106 V C -3.268 172.784 176.094 -0.070 0.000 1.157 106 V CA -3.187 59.015 62.300 -0.165 0.000 1.041 106 V CB 1.318 32.808 31.823 -0.555 0.000 1.071 106 V HN -0.155 nan 8.190 nan 0.000 0.441 107 P HA 0.413 nan 4.420 nan 0.000 0.266 107 P C -1.000 176.392 177.300 0.153 0.000 1.215 107 P CA 0.314 63.478 63.100 0.106 0.000 0.763 107 P CB 0.115 31.900 31.700 0.141 0.000 0.806 108 I N 3.061 123.693 120.570 0.102 0.000 2.499 108 I HA 0.144 4.315 4.170 0.002 0.000 0.288 108 I C 1.245 177.380 176.117 0.031 0.000 1.048 108 I CA -0.618 60.748 61.300 0.110 0.000 1.062 108 I CB 2.044 40.100 38.000 0.094 0.000 1.238 108 I HN 0.296 nan 8.210 nan 0.000 0.426 109 E N 4.294 124.466 120.200 -0.048 0.000 2.152 109 E HA 0.117 4.468 4.350 0.002 0.000 0.192 109 E C 0.624 177.084 176.600 -0.234 0.000 0.983 109 E CA 0.846 57.083 56.400 -0.272 0.000 0.818 109 E CB 0.360 29.634 29.700 -0.709 0.000 0.758 109 E HN 0.839 nan 8.360 nan 0.000 0.467 110 G N -1.007 107.752 108.800 -0.069 0.000 2.632 110 G HA2 0.524 4.486 3.960 0.002 0.000 0.292 110 G HA3 0.524 4.486 3.960 0.002 0.000 0.292 110 G C -1.471 173.559 174.900 0.217 0.000 1.465 110 G CA -0.793 44.359 45.100 0.087 0.000 0.824 110 G HN 0.052 nan 8.290 nan 0.000 0.509 111 I N 0.460 121.212 120.570 0.303 0.000 2.498 111 I HA 0.511 4.683 4.170 0.002 0.000 0.290 111 I C -0.634 175.605 176.117 0.204 0.000 1.032 111 I CA -1.198 60.235 61.300 0.222 0.000 1.073 111 I CB 2.500 40.589 38.000 0.148 0.000 1.251 111 I HN 0.187 nan 8.210 nan 0.000 0.426 112 V N 4.494 124.490 119.914 0.138 0.000 2.407 112 V HA 0.437 4.558 4.120 0.002 0.000 0.291 112 V C 0.279 176.343 176.094 -0.051 0.000 1.018 112 V CA -0.432 61.876 62.300 0.014 0.000 0.842 112 V CB 1.766 33.631 31.823 0.070 0.000 0.996 112 V HN 0.918 nan 8.190 nan 0.000 0.426 116 A N 2.904 125.730 122.820 0.010 0.000 2.409 116 A HA 0.700 5.021 4.320 0.002 0.000 0.262 116 A C -1.731 175.889 177.584 0.059 0.000 1.113 116 A CA -0.470 51.587 52.037 0.033 0.000 0.790 116 A CB 0.358 19.352 19.000 -0.009 0.000 1.046 116 A HN 0.411 nan 8.150 nan 0.000 0.496 120 I N 3.616 124.257 120.570 0.119 0.000 2.312 120 I HA 0.274 4.445 4.170 0.002 0.000 0.291 120 I C -0.298 175.863 176.117 0.075 0.000 1.031 120 I CA -0.383 60.953 61.300 0.060 0.000 1.293 120 I CB 0.705 38.715 38.000 0.017 0.000 1.403 120 I HN 0.366 nan 8.210 nan 0.000 0.484 121 K N 4.328 124.762 120.400 0.057 0.000 2.154 121 K HA 0.297 4.619 4.320 0.002 0.000 0.264 121 K C 0.371 176.996 176.600 0.041 0.000 1.008 121 K CA -0.480 55.837 56.287 0.051 0.000 0.937 121 K CB 1.118 33.646 32.500 0.048 0.000 1.002 121 K HN 0.711 nan 8.250 nan 0.000 0.469 122 S N 0.111 115.837 115.700 0.043 0.000 2.584 122 S HA -0.031 4.440 4.470 0.002 0.000 0.270 122 S C 1.161 175.792 174.600 0.052 0.000 1.346 122 S CA -0.355 57.868 58.200 0.039 0.000 1.018 122 S CB 1.309 64.532 63.200 0.038 0.000 0.899 122 S HN 0.804 nan 8.310 nan 0.000 0.542 123 E N 0.805 121.031 120.200 0.044 0.000 2.110 123 E HA -0.208 4.144 4.350 0.002 0.000 0.193 123 E C 1.387 178.050 176.600 0.105 0.000 0.988 123 E CA 1.543 57.977 56.400 0.058 0.000 0.804 123 E CB -0.137 29.576 29.700 0.022 0.000 0.745 123 E HN 0.802 nan 8.360 nan 0.000 0.458 124 E N 0.367 120.622 120.200 0.092 0.000 2.051 124 E HA -0.066 4.285 4.350 0.002 0.000 0.192 124 E C 0.905 177.598 176.600 0.156 0.000 0.991 124 E CA 1.172 57.650 56.400 0.130 0.000 0.799 124 E CB -0.508 29.244 29.700 0.088 0.000 0.748 124 E HN 0.151 nan 8.360 nan 0.000 0.449 128 E N 0.433 120.696 120.200 0.104 0.000 2.118 128 E HA -0.138 4.214 4.350 0.002 0.000 0.195 128 E C 2.086 178.675 176.600 -0.019 0.000 0.992 128 E CA 1.290 57.693 56.400 0.005 0.000 0.804 128 E CB -0.320 29.409 29.700 0.049 0.000 0.741 128 E HN 0.589 nan 8.360 nan 0.000 0.458 129 G N 1.105 109.934 108.800 0.049 0.000 2.418 129 G HA2 -0.244 3.718 3.960 0.002 0.000 0.217 129 G HA3 -0.244 3.718 3.960 0.002 0.000 0.217 129 G C 1.762 176.683 174.900 0.036 0.000 1.158 129 G CA 0.757 45.892 45.100 0.057 0.000 0.771 129 G HN 0.134 nan 8.290 nan 0.000 0.545 130 V N 0.908 120.854 119.914 0.052 0.000 2.407 130 V HA -0.114 4.007 4.120 0.002 0.000 0.248 130 V C 2.914 178.967 176.094 -0.068 0.000 1.055 130 V CA 1.380 63.714 62.300 0.057 0.000 1.049 130 V CB -0.365 31.573 31.823 0.191 0.000 0.662 130 V HN 0.345 nan 8.190 nan 0.000 0.455 131 L N -0.471 120.613 121.223 -0.232 0.000 2.017 131 L HA -0.194 4.147 4.340 0.002 0.000 0.208 131 L C 2.561 179.305 176.870 -0.212 0.000 1.073 131 L CA 1.733 56.400 54.840 -0.288 0.000 0.745 131 L CB -0.644 41.252 42.059 -0.271 0.000 0.894 131 L HN 0.346 nan 8.230 nan 0.000 0.432 132 E N -0.683 119.451 120.200 -0.110 0.000 2.085 132 E HA -0.288 4.064 4.350 0.002 0.000 0.194 132 E C 2.032 178.604 176.600 -0.046 0.000 0.994 132 E CA 1.652 58.013 56.400 -0.066 0.000 0.801 132 E CB -0.230 29.458 29.700 -0.020 0.000 0.743 132 E HN 0.437 nan 8.360 nan 0.000 0.453 133 Y N 1.065 121.273 120.300 -0.153 0.000 2.181 133 Y HA -0.199 4.353 4.550 0.002 0.000 0.288 133 Y C 2.080 177.880 175.900 -0.166 0.000 1.146 133 Y CA 1.358 59.369 58.100 -0.148 0.000 1.164 133 Y CB -0.572 37.772 38.460 -0.193 0.000 0.982 133 Y HN -0.016 nan 8.280 nan 0.000 0.515 134 A N 0.614 123.140 122.820 -0.491 0.000 1.902 134 A HA -0.164 4.158 4.320 0.002 0.000 0.217 134 A C 2.417 179.737 177.584 -0.441 0.000 1.181 134 A CA 1.730 53.347 52.037 -0.701 0.000 0.623 134 A CB -0.740 17.611 19.000 -1.081 0.000 0.818 134 A HN 0.522 nan 8.150 nan 0.000 0.443 135 R N -0.888 119.417 120.500 -0.324 0.000 2.073 135 R HA -0.161 4.180 4.340 0.002 0.000 0.234 135 R C 2.293 178.507 176.300 -0.143 0.000 1.134 135 R CA 1.639 57.618 56.100 -0.203 0.000 0.952 135 R CB -0.207 30.001 30.300 -0.153 0.000 0.850 135 R HN 0.542 nan 8.270 nan 0.000 0.433 136 E N -0.173 119.952 120.200 -0.126 0.000 2.085 136 E HA -0.236 4.116 4.350 0.002 0.000 0.194 136 E C 1.617 178.158 176.600 -0.099 0.000 0.994 136 E CA 1.491 57.839 56.400 -0.086 0.000 0.801 136 E CB -0.416 29.261 29.700 -0.039 0.000 0.743 136 E HN 0.419 nan 8.360 nan 0.000 0.453 137 Y N 0.966 121.091 120.300 -0.292 0.000 2.145 137 Y HA -0.184 4.367 4.550 0.002 0.000 0.286 137 Y C 1.909 177.684 175.900 -0.209 0.000 1.145 137 Y CA 2.182 60.107 58.100 -0.292 0.000 1.148 137 Y CB 0.034 38.191 38.460 -0.505 0.000 0.981 137 Y HN -0.028 nan 8.280 nan 0.000 0.507 138 K N 0.157 120.560 120.400 0.005 0.000 2.097 138 K HA -0.195 4.126 4.320 0.002 0.000 0.205 138 K C 2.177 178.717 176.600 -0.100 0.000 1.050 138 K CA 1.497 57.767 56.287 -0.028 0.000 0.938 138 K CB -0.148 32.327 32.500 -0.041 0.000 0.718 138 K HN 0.241 nan 8.250 nan 0.000 0.442 139 K N 1.388 121.724 120.400 -0.107 0.000 2.057 139 K HA -0.129 4.192 4.320 0.002 0.000 0.207 139 K C 1.941 178.467 176.600 -0.124 0.000 1.049 139 K CA 1.267 57.496 56.287 -0.098 0.000 0.931 139 K CB 0.083 32.533 32.500 -0.083 0.000 0.714 139 K HN 0.021 nan 8.250 nan 0.000 0.440 140 R N 0.461 120.855 120.500 -0.177 0.000 2.237 140 R HA -0.074 4.267 4.340 0.002 0.000 0.219 140 R C 1.496 177.658 176.300 -0.229 0.000 1.080 140 R CA 0.982 56.959 56.100 -0.204 0.000 0.995 140 R CB 0.030 30.175 30.300 -0.258 0.000 0.875 140 R HN 0.365 nan 8.270 nan 0.000 0.462 141 E N -0.342 119.712 120.200 -0.243 0.000 2.481 141 E HA 0.020 4.371 4.350 0.002 0.000 0.195 141 E C 0.712 177.247 176.600 -0.108 0.000 1.047 141 E CA 0.342 56.628 56.400 -0.191 0.000 0.867 141 E CB 0.427 30.033 29.700 -0.157 0.000 0.858 141 E HN 0.484 nan 8.360 nan 0.000 0.513 142 G N 2.303 111.045 108.800 -0.096 0.000 2.147 142 G HA2 -0.304 3.657 3.960 0.002 0.000 0.244 142 G HA3 -0.304 3.657 3.960 0.002 0.000 0.244 142 G C -0.093 174.778 174.900 -0.049 0.000 1.005 142 G CA 0.162 45.224 45.100 -0.065 0.000 0.713 142 G HN 0.140 nan 8.290 nan 0.000 0.515 143 K N 0.973 121.343 120.400 -0.050 0.000 2.144 143 K HA 0.532 4.853 4.320 0.002 0.000 0.270 143 K C 1.221 177.802 176.600 -0.032 0.000 1.005 143 K CA 0.167 56.434 56.287 -0.034 0.000 0.932 143 K CB 1.037 33.520 32.500 -0.029 0.000 1.021 143 K HN 0.460 nan 8.250 nan 0.000 0.462 144 S N 0.707 116.393 115.700 -0.023 0.000 2.589 144 S HA -0.037 4.435 4.470 0.002 0.000 0.265 144 S C 1.194 175.781 174.600 -0.022 0.000 1.342 144 S CA -0.404 57.783 58.200 -0.021 0.000 1.005 144 S CB 1.185 64.376 63.200 -0.015 0.000 0.909 144 S HN 0.734 nan 8.310 nan 0.000 0.555 145 E N 0.839 121.027 120.200 -0.021 0.000 2.085 145 E HA -0.224 4.127 4.350 0.002 0.000 0.194 145 E C 1.887 178.477 176.600 -0.016 0.000 0.994 145 E CA 2.095 58.482 56.400 -0.021 0.000 0.801 145 E CB -0.443 29.245 29.700 -0.019 0.000 0.743 145 E HN 0.878 nan 8.360 nan 0.000 0.453 146 E N -0.182 120.011 120.200 -0.011 0.000 2.077 146 E HA -0.276 4.076 4.350 0.002 0.000 0.193 146 E C 2.168 178.766 176.600 -0.004 0.000 0.989 146 E CA 1.320 57.716 56.400 -0.006 0.000 0.800 146 E CB -0.149 29.549 29.700 -0.003 0.000 0.746 146 E HN 0.408 nan 8.360 nan 0.000 0.452 147 Q N 0.291 120.088 119.800 -0.006 0.000 2.046 147 Q HA -0.159 4.182 4.340 0.002 0.000 0.200 147 Q C 2.317 178.314 176.000 -0.005 0.000 0.975 147 Q CA 1.557 57.358 55.803 -0.002 0.000 0.836 147 Q CB -0.069 28.667 28.738 -0.004 0.000 0.896 147 Q HN 0.396 nan 8.270 nan 0.000 0.428 148 I N 0.992 121.552 120.570 -0.017 0.000 2.151 148 I HA -0.309 3.862 4.170 0.002 0.000 0.243 148 I C 2.278 178.381 176.117 -0.023 0.000 1.080 148 I CA 1.163 62.446 61.300 -0.029 0.000 1.339 148 I CB -0.364 37.610 38.000 -0.043 0.000 1.039 148 I HN 0.239 nan 8.210 nan 0.000 0.409 149 E N 0.732 120.923 120.200 -0.015 0.000 2.085 149 E HA -0.257 4.095 4.350 0.002 0.000 0.194 149 E C 2.169 178.776 176.600 0.011 0.000 0.994 149 E CA 1.398 57.795 56.400 -0.005 0.000 0.801 149 E CB -0.350 29.349 29.700 -0.001 0.000 0.743 149 E HN 0.624 nan 8.360 nan 0.000 0.453 150 Q N 0.520 120.328 119.800 0.014 0.000 2.079 150 Q HA -0.076 4.266 4.340 0.002 0.000 0.200 150 Q C 0.920 176.944 176.000 0.039 0.000 0.974 150 Q CA 0.786 56.604 55.803 0.025 0.000 0.840 150 Q CB -0.057 28.694 28.738 0.021 0.000 0.898 150 Q HN 0.356 nan 8.270 nan 0.000 0.430 154 R N -0.142 120.429 120.500 0.119 0.000 2.070 154 R HA -0.032 4.309 4.340 0.002 0.000 0.232 154 R C 2.122 178.513 176.300 0.152 0.000 1.138 154 R CA 1.910 58.078 56.100 0.114 0.000 0.936 154 R CB -0.600 29.764 30.300 0.107 0.000 0.839 154 R HN 0.171 nan 8.270 nan 0.000 0.429 155 F N 1.647 121.622 119.950 0.041 0.000 2.085 155 F HA -0.312 4.217 4.527 0.002 0.000 0.299 155 F C 1.734 177.591 175.800 0.097 0.000 1.096 155 F CA 2.008 60.038 58.000 0.052 0.000 1.227 155 F CB -0.046 38.966 39.000 0.021 0.000 0.983 155 F HN -0.024 nan 8.300 nan 0.000 0.482 156 K N -0.330 120.249 120.400 0.299 0.000 2.360 156 K HA -0.189 4.132 4.320 0.002 0.000 0.201 156 K C 1.814 178.474 176.600 0.100 0.000 1.046 156 K CA 1.219 57.657 56.287 0.251 0.000 0.945 156 K CB -0.252 32.393 32.500 0.241 0.000 0.750 156 K HN 0.492 nan 8.250 nan 0.000 0.464 157 Q N -0.103 119.726 119.800 0.049 0.000 2.436 157 Q HA -0.013 4.329 4.340 0.002 0.000 0.209 157 Q C -0.191 175.788 176.000 -0.035 0.000 0.965 157 Q CA 0.681 56.491 55.803 0.012 0.000 0.910 157 Q CB 0.511 29.263 28.738 0.023 0.000 0.980 157 Q HN 0.060 nan 8.270 nan 0.000 0.491 158 T N 2.997 117.494 114.554 -0.095 0.000 2.821 158 T HA 0.278 4.630 4.350 0.002 0.000 0.307 158 T C -2.096 172.485 174.700 -0.199 0.000 1.034 158 T CA -1.275 60.740 62.100 -0.141 0.000 0.953 158 T CB 1.318 70.075 68.868 -0.184 0.000 0.968 158 T HN 0.112 nan 8.240 nan 0.000 0.462 162 T N -0.679 113.860 114.554 -0.025 0.000 3.107 162 T HA 0.226 4.578 4.350 0.002 0.000 0.249 162 T C 1.617 176.290 174.700 -0.046 0.000 1.096 162 T CA -0.092 61.976 62.100 -0.053 0.000 1.012 162 T CB -0.054 68.763 68.868 -0.084 0.000 0.977 162 T HN 0.016 nan 8.240 nan 0.000 0.527 163 L N 0.223 121.445 121.223 -0.002 0.000 2.201 163 L HA 0.031 4.372 4.340 0.002 0.000 0.212 163 L C 2.778 179.627 176.870 -0.036 0.000 1.105 163 L CA 1.147 55.987 54.840 0.001 0.000 0.775 163 L CB -0.419 41.672 42.059 0.054 0.000 0.913 163 L HN 0.258 nan 8.230 nan 0.000 0.440 164 K N 0.131 120.506 120.400 -0.042 0.000 2.097 164 K HA -0.095 4.227 4.320 0.002 0.000 0.205 164 K C 2.210 178.770 176.600 -0.065 0.000 1.050 164 K CA 1.241 57.499 56.287 -0.047 0.000 0.938 164 K CB -0.143 32.330 32.500 -0.045 0.000 0.718 164 K HN 0.262 nan 8.250 nan 0.000 0.442 165 A N 1.052 123.820 122.820 -0.085 0.000 2.014 165 A HA -0.105 4.217 4.320 0.002 0.000 0.218 165 A C 1.965 179.476 177.584 -0.123 0.000 1.163 165 A CA 0.853 52.824 52.037 -0.110 0.000 0.652 165 A CB -0.292 18.622 19.000 -0.143 0.000 0.808 165 A HN 0.211 nan 8.150 nan 0.000 0.449 166 L N -0.097 121.053 121.223 -0.121 0.000 2.093 166 L HA -0.129 4.212 4.340 0.002 0.000 0.208 166 L C 2.295 179.103 176.870 -0.102 0.000 1.085 166 L CA 2.017 56.784 54.840 -0.120 0.000 0.755 166 L CB -0.810 41.162 42.059 -0.145 0.000 0.904 166 L HN 0.492 nan 8.230 nan 0.000 0.435 167 Q N -0.572 119.181 119.800 -0.078 0.000 2.119 167 Q HA -0.222 4.119 4.340 0.002 0.000 0.201 167 Q C 2.048 178.008 176.000 -0.067 0.000 0.972 167 Q CA 1.868 57.635 55.803 -0.060 0.000 0.847 167 Q CB -0.116 28.597 28.738 -0.041 0.000 0.903 167 Q HN 0.621 nan 8.270 nan 0.000 0.433 168 E N 0.581 120.738 120.200 -0.072 0.000 2.077 168 E HA -0.207 4.145 4.350 0.002 0.000 0.193 168 E C 1.926 178.479 176.600 -0.079 0.000 0.989 168 E CA 0.879 57.237 56.400 -0.069 0.000 0.800 168 E CB -0.088 29.570 29.700 -0.070 0.000 0.746 168 E HN 0.160 nan 8.360 nan 0.000 0.452 169 L N 1.016 122.177 121.223 -0.103 0.000 1.994 169 L HA -0.177 4.165 4.340 0.002 0.000 0.208 169 L C 2.032 178.829 176.870 -0.122 0.000 1.071 169 L CA 1.674 56.436 54.840 -0.130 0.000 0.745 169 L CB -0.263 41.693 42.059 -0.172 0.000 0.892 169 L HN 0.127 nan 8.230 nan 0.000 0.431 170 I N -0.382 120.119 120.570 -0.116 0.000 2.226 170 I HA -0.281 3.890 4.170 0.002 0.000 0.245 170 I C 2.599 178.671 176.117 -0.076 0.000 1.100 170 I CA 1.138 62.379 61.300 -0.097 0.000 1.374 170 I CB -0.682 37.269 38.000 -0.081 0.000 1.057 170 I HN 0.398 nan 8.210 nan 0.000 0.413 171 A N 0.462 123.240 122.820 -0.071 0.000 1.902 171 A HA -0.298 4.023 4.320 0.002 0.000 0.217 171 A C 1.998 179.544 177.584 -0.062 0.000 1.181 171 A CA 2.335 54.329 52.037 -0.072 0.000 0.623 171 A CB -0.732 18.230 19.000 -0.064 0.000 0.818 171 A HN 0.443 nan 8.150 nan 0.000 0.443 172 D N -0.606 119.776 120.400 -0.030 0.000 2.097 172 D HA -0.119 4.523 4.640 0.002 0.000 0.195 172 D C 1.776 178.162 176.300 0.144 0.000 0.989 172 D CA 1.606 55.639 54.000 0.054 0.000 0.827 172 D CB -0.075 40.754 40.800 0.048 0.000 0.966 172 D HN 0.138 nan 8.370 nan 0.000 0.456 173 V N 0.233 120.191 119.914 0.073 0.000 2.427 173 V HA -0.139 3.982 4.120 0.002 0.000 0.248 173 V C 2.572 178.706 176.094 0.067 0.000 1.051 173 V CA 1.701 64.078 62.300 0.129 0.000 1.048 173 V CB -0.562 31.284 31.823 0.039 0.000 0.666 173 V HN 0.204 nan 8.190 nan 0.000 0.456 174 R N 0.522 121.009 120.500 -0.022 0.000 2.081 174 R HA -0.142 4.200 4.340 0.002 0.000 0.235 174 R C 2.251 178.481 176.300 -0.116 0.000 1.131 174 R CA 1.624 57.681 56.100 -0.071 0.000 0.960 174 R CB -0.438 29.796 30.300 -0.109 0.000 0.856 174 R HN 0.468 nan 8.270 nan 0.000 0.436 175 A N 0.034 122.748 122.820 -0.176 0.000 2.019 175 A HA -0.135 4.187 4.320 0.002 0.000 0.219 175 A C 1.064 178.359 177.584 -0.483 0.000 1.164 175 A CA 1.181 53.012 52.037 -0.343 0.000 0.644 175 A CB -0.361 18.367 19.000 -0.452 0.000 0.805 175 A HN 0.457 nan 8.150 nan 0.000 0.449 176 H N -0.982 118.016 119.070 -0.120 0.000 2.505 176 H HA 0.292 4.849 4.556 0.002 0.000 0.286 176 H C 1.308 176.512 175.328 -0.208 0.000 1.072 176 H CA -0.165 55.749 56.048 -0.223 0.000 1.141 176 H CB 0.061 29.598 29.762 -0.374 0.000 1.550 176 H HN 0.391 nan 8.280 nan 0.000 0.547 177 L N 1.034 122.234 121.223 -0.037 0.000 2.127 177 L HA -0.201 4.141 4.340 0.002 0.000 0.211 177 L C 2.082 178.900 176.870 -0.087 0.000 1.089 177 L CA 1.471 56.298 54.840 -0.022 0.000 0.757 177 L CB -0.202 41.832 42.059 -0.042 0.000 0.899 177 L HN 0.257 nan 8.230 nan 0.000 0.434 178 D N -0.068 120.261 120.400 -0.119 0.000 2.392 178 D HA -0.174 4.467 4.640 0.002 0.000 0.228 178 D C 1.788 177.990 176.300 -0.164 0.000 1.003 178 D CA 0.877 54.783 54.000 -0.156 0.000 0.917 178 D CB -0.262 40.469 40.800 -0.114 0.000 0.890 178 D HN 0.362 nan 8.370 nan 0.000 0.532 179 L N -0.033 121.108 121.223 -0.137 0.000 2.529 179 L HA 0.143 4.484 4.340 0.002 0.000 0.223 179 L C 0.406 177.334 176.870 0.097 0.000 1.113 179 L CA -0.110 54.695 54.840 -0.058 0.000 0.861 179 L CB 0.476 42.301 42.059 -0.390 0.000 1.012 179 L HN -0.116 nan 8.230 nan 0.000 0.461 180 V N -0.119 119.804 119.914 0.014 0.000 2.470 180 V HA -0.031 4.091 4.120 0.002 0.000 0.276 180 V C 0.307 176.326 176.094 -0.124 0.000 1.040 180 V CA 0.384 62.739 62.300 0.093 0.000 1.008 180 V CB 0.667 32.542 31.823 0.087 0.000 0.990 180 V HN 0.196 nan 8.190 nan 0.000 0.477 181 Y N 2.474 122.816 120.300 0.070 0.000 2.512 181 Y HA 0.485 5.036 4.550 0.002 0.000 0.268 181 Y C 1.538 177.465 175.900 0.045 0.000 1.102 181 Y CA 0.263 58.388 58.100 0.041 0.000 1.261 181 Y CB 0.299 38.777 38.460 0.031 0.000 1.250 181 Y HN 0.631 nan 8.280 nan 0.000 0.506 182 A N 1.963 124.901 122.820 0.198 0.000 2.520 182 A HA 0.209 4.531 4.320 0.002 0.000 0.235 182 A C -2.432 175.230 177.584 0.131 0.000 1.065 182 A CA -1.012 51.105 52.037 0.133 0.000 0.764 182 A CB -0.519 18.549 19.000 0.114 0.000 1.002 182 A HN 0.009 nan 8.150 nan 0.000 0.502 183 P HA 0.108 nan 4.420 nan 0.000 0.262 183 P C -0.426 177.097 177.300 0.372 0.000 1.182 183 P CA 0.918 64.145 63.100 0.212 0.000 0.761 183 P CB 0.484 32.247 31.700 0.105 0.000 0.795 184 T N 3.980 118.738 114.554 0.341 0.000 2.886 184 T HA 0.487 4.839 4.350 0.002 0.000 0.292 184 T C -1.280 173.431 174.700 0.017 0.000 1.012 184 T CA -0.200 62.021 62.100 0.203 0.000 0.982 184 T CB 0.671 69.597 68.868 0.097 0.000 1.018 184 T HN 0.072 nan 8.240 nan 0.000 0.451 185 F N 4.131 123.782 119.950 -0.498 0.000 2.403 185 F HA 0.617 5.146 4.527 0.003 0.000 0.355 185 F C -0.984 174.632 175.800 -0.308 0.000 1.119 185 F CA -1.780 55.818 58.000 -0.671 0.000 1.007 185 F CB 0.577 38.720 39.000 -1.428 0.000 1.194 185 F HN 0.253 nan 8.300 nan 0.000 0.443 186 V N 7.143 126.990 119.914 -0.112 0.000 2.406 186 V HA 0.373 4.495 4.120 0.002 0.000 0.272 186 V C -0.118 175.666 176.094 -0.516 0.000 1.043 186 V CA -0.602 61.535 62.300 -0.271 0.000 0.915 186 V CB 1.072 32.827 31.823 -0.113 0.000 0.988 186 V HN 0.526 nan 8.190 nan 0.000 0.466 187 V N 4.939 124.499 119.914 -0.590 0.000 2.483 187 V HA 0.663 4.785 4.120 0.002 0.000 0.295 187 V C -0.304 175.588 176.094 -0.337 0.000 1.035 187 V CA -0.398 61.602 62.300 -0.499 0.000 0.896 187 V CB 1.819 33.307 31.823 -0.558 0.000 0.986 187 V HN 0.945 nan 8.190 nan 0.000 0.447 188 Q N 3.158 122.810 119.800 -0.246 0.000 2.320 188 Q HA 0.668 5.009 4.340 0.002 0.000 0.272 188 Q C -0.867 175.171 176.000 0.064 0.000 1.023 188 Q CA -0.270 55.399 55.803 -0.224 0.000 0.855 188 Q CB 2.027 30.394 28.738 -0.619 0.000 1.367 188 Q HN 0.984 nan 8.270 nan 0.000 0.406 189 A N 3.445 126.333 122.820 0.113 0.000 2.404 189 A HA 0.362 4.683 4.320 0.002 0.000 0.273 189 A C 0.800 178.540 177.584 0.259 0.000 1.144 189 A CA 0.029 52.186 52.037 0.199 0.000 0.806 189 A CB 0.361 19.442 19.000 0.135 0.000 1.080 189 A HN 0.933 nan 8.150 nan 0.000 0.509 190 R N 1.301 121.952 120.500 0.251 0.000 2.103 190 R HA -0.170 4.172 4.340 0.002 0.000 0.242 190 R C 0.131 176.264 176.300 -0.278 0.000 1.142 190 R CA 2.080 58.190 56.100 0.016 0.000 0.960 190 R CB -0.217 29.887 30.300 -0.326 0.000 0.858 190 R HN 0.920 nan 8.270 nan 0.000 0.439 191 H N -0.171 118.980 119.070 0.135 0.000 2.533 191 H HA 0.179 4.737 4.556 0.002 0.000 0.281 191 H C -0.997 174.386 175.328 0.091 0.000 1.238 191 H CA -0.596 55.502 56.048 0.082 0.000 1.024 191 H CB 0.050 29.842 29.762 0.050 0.000 1.604 191 H HN 0.097 nan 8.280 nan 0.000 0.531 192 D N 2.715 123.209 120.400 0.156 0.000 2.450 192 D HA -0.063 4.578 4.640 0.002 0.000 0.247 192 D C 0.412 176.769 176.300 0.095 0.000 1.162 192 D CA 0.116 54.207 54.000 0.152 0.000 0.879 192 D CB 0.854 41.759 40.800 0.174 0.000 1.163 192 D HN 0.565 nan 8.370 nan 0.000 0.472 196 N N 4.136 122.810 118.700 -0.044 0.000 2.420 196 N HA 0.338 5.080 4.740 0.002 0.000 0.262 196 N C -1.719 173.810 175.510 0.031 0.000 1.144 196 N CA -2.196 50.781 53.050 -0.122 0.000 0.952 196 N CB 1.066 39.254 38.487 -0.499 0.000 1.081 196 N HN 0.481 nan 8.380 nan 0.000 0.480 197 P HA -0.121 nan 4.420 nan 0.000 0.222 197 P C 0.576 178.069 177.300 0.322 0.000 1.147 197 P CA 0.886 64.118 63.100 0.220 0.000 0.790 197 P CB 0.343 32.207 31.700 0.274 0.000 0.780 198 D N -0.207 120.343 120.400 0.250 0.000 2.351 198 D HA -0.100 4.541 4.640 0.002 0.000 0.216 198 D C 1.733 178.256 176.300 0.372 0.000 0.968 198 D CA 0.757 54.955 54.000 0.329 0.000 0.899 198 D CB -0.327 40.624 40.800 0.251 0.000 0.907 198 D HN -0.027 nan 8.370 nan 0.000 0.514 199 S N -0.408 115.509 115.700 0.361 0.000 2.387 199 S HA -0.237 4.234 4.470 0.002 0.000 0.230 199 S C 2.075 176.744 174.600 0.115 0.000 1.035 199 S CA 1.044 59.400 58.200 0.260 0.000 1.014 199 S CB -0.411 62.918 63.200 0.214 0.000 0.836 199 S HN 0.518 nan 8.310 nan 0.000 0.466 200 A N 2.517 125.369 122.820 0.054 0.000 1.933 200 A HA -0.144 4.177 4.320 0.002 0.000 0.218 200 A C 1.940 179.537 177.584 0.022 0.000 1.175 200 A CA 1.460 53.435 52.037 -0.103 0.000 0.628 200 A CB -0.555 18.140 19.000 -0.509 0.000 0.814 200 A HN 0.465 nan 8.150 nan 0.000 0.444 201 N N 0.083 118.880 118.700 0.162 0.000 2.244 201 N HA -0.049 4.693 4.740 0.002 0.000 0.183 201 N C 1.666 177.280 175.510 0.174 0.000 1.016 201 N CA 1.283 54.463 53.050 0.217 0.000 0.866 201 N CB -0.365 38.278 38.487 0.260 0.000 0.980 201 N HN 0.565 nan 8.380 nan 0.000 0.430 202 I N 1.160 121.800 120.570 0.117 0.000 2.226 202 I HA -0.219 3.952 4.170 0.002 0.000 0.245 202 I C 2.054 178.189 176.117 0.031 0.000 1.100 202 I CA 0.943 62.269 61.300 0.044 0.000 1.374 202 I CB -0.205 37.774 38.000 -0.035 0.000 1.057 202 I HN 0.028 nan 8.210 nan 0.000 0.413 203 I N -0.164 120.429 120.570 0.037 0.000 2.142 203 I HA -0.348 3.823 4.170 0.002 0.000 0.240 203 I C 2.701 178.837 176.117 0.031 0.000 1.078 203 I CA 1.708 63.019 61.300 0.018 0.000 1.343 203 I CB -0.642 37.363 38.000 0.008 0.000 1.046 203 I HN 0.190 nan 8.210 nan 0.000 0.405 204 Y N 2.287 122.569 120.300 -0.030 0.000 2.165 204 Y HA -0.287 4.265 4.550 0.002 0.000 0.286 204 Y C 2.405 178.302 175.900 -0.006 0.000 1.155 204 Y CA 1.859 59.949 58.100 -0.016 0.000 1.164 204 Y CB -0.267 38.189 38.460 -0.007 0.000 0.978 204 Y HN 0.182 nan 8.280 nan 0.000 0.513 205 N N 0.143 118.883 118.700 0.067 0.000 2.300 205 N HA -0.094 4.647 4.740 0.002 0.000 0.179 205 N C 1.335 176.790 175.510 -0.091 0.000 1.016 205 N CA 1.472 54.513 53.050 -0.016 0.000 0.876 205 N CB -0.103 38.452 38.487 0.113 0.000 0.979 205 N HN 0.614 nan 8.380 nan 0.000 0.432 206 E N 0.637 120.792 120.200 -0.074 0.000 2.400 206 E HA 0.085 4.437 4.350 0.002 0.000 0.195 206 E C 0.884 177.406 176.600 -0.130 0.000 1.012 206 E CA -0.175 56.170 56.400 -0.092 0.000 0.875 206 E CB 0.373 30.030 29.700 -0.071 0.000 0.859 206 E HN 0.430 nan 8.360 nan 0.000 0.498 207 I N -0.660 119.822 120.570 -0.147 0.000 3.004 207 I HA 0.088 4.259 4.170 0.002 0.000 0.287 207 I C 0.919 176.882 176.117 -0.257 0.000 1.144 207 I CA -0.269 60.925 61.300 -0.176 0.000 1.353 207 I CB 0.760 38.681 38.000 -0.132 0.000 1.417 207 I HN -0.232 nan 8.210 nan 0.000 0.602 208 E N 1.951 121.915 120.200 -0.393 0.000 2.472 208 E HA 0.085 4.437 4.350 0.002 0.000 0.196 208 E C 0.295 176.670 176.600 -0.376 0.000 1.033 208 E CA 0.072 56.174 56.400 -0.497 0.000 0.886 208 E CB 0.250 29.367 29.700 -0.971 0.000 0.944 208 E HN 0.727 nan 8.360 nan 0.000 0.492 209 S N 3.070 118.610 115.700 -0.267 0.000 2.784 209 S HA -0.049 4.422 4.470 0.002 0.000 0.322 209 S C -1.653 172.924 174.600 -0.038 0.000 1.234 209 S CA -0.511 57.641 58.200 -0.080 0.000 1.064 209 S CB 0.489 63.679 63.200 -0.017 0.000 0.787 209 S HN 0.076 nan 8.310 nan 0.000 0.506 210 P HA -0.002 nan 4.420 nan 0.000 0.218 210 P C -0.170 177.151 177.300 0.034 0.000 1.149 210 P CA 0.680 63.800 63.100 0.033 0.000 0.817 210 P CB 0.208 31.945 31.700 0.062 0.000 0.785 211 V N 1.396 121.343 119.914 0.056 0.000 2.313 211 V HA 0.249 4.370 4.120 0.002 0.000 0.278 211 V C 0.108 176.277 176.094 0.124 0.000 1.017 211 V CA -0.478 61.876 62.300 0.090 0.000 0.823 211 V CB 0.666 32.544 31.823 0.092 0.000 1.010 211 V HN 0.119 nan 8.190 nan 0.000 0.443 212 K N 4.066 124.531 120.400 0.107 0.000 2.464 212 K HA 0.822 5.144 4.320 0.002 0.000 0.253 212 K C -1.346 175.392 176.600 0.229 0.000 0.933 212 K CA -1.065 55.287 56.287 0.108 0.000 0.801 212 K CB 2.659 35.093 32.500 -0.111 0.000 1.271 212 K HN 0.323 nan 8.250 nan 0.000 0.430 213 Q N 1.789 121.746 119.800 0.262 0.000 2.456 213 Q HA 0.543 4.884 4.340 0.002 0.000 0.283 213 Q C -1.355 174.849 176.000 0.341 0.000 1.084 213 Q CA -0.901 55.062 55.803 0.266 0.000 0.801 213 Q CB 3.144 31.892 28.738 0.018 0.000 1.434 213 Q HN 0.841 nan 8.270 nan 0.000 0.419 214 I N 0.054 120.727 120.570 0.172 0.000 2.686 214 I HA 0.534 4.705 4.170 0.002 0.000 0.295 214 I C -1.741 174.365 176.117 -0.018 0.000 1.114 214 I CA -0.478 60.818 61.300 -0.006 0.000 1.038 214 I CB 2.126 39.937 38.000 -0.316 0.000 1.238 214 I HN 0.466 nan 8.210 nan 0.000 0.420 215 K N 6.226 126.579 120.400 -0.078 0.000 2.513 215 K HA 0.427 4.748 4.320 0.002 0.000 0.251 215 K C -2.223 174.182 176.600 -0.325 0.000 0.939 215 K CA -0.528 55.702 56.287 -0.095 0.000 0.793 215 K CB 1.334 33.901 32.500 0.113 0.000 1.241 215 K HN 0.573 nan 8.250 nan 0.000 0.431 216 W N 2.929 124.090 121.300 -0.232 0.000 2.449 216 W HA 0.383 5.045 4.660 0.002 0.000 0.331 216 W C -0.688 175.588 176.519 -0.404 0.000 1.119 216 W CA -0.334 56.898 57.345 -0.189 0.000 1.240 216 W CB 0.803 30.179 29.460 -0.139 0.000 1.251 216 W HN 0.389 nan 8.180 nan 0.000 0.576 217 Y N 2.213 122.623 120.300 0.182 0.000 2.328 217 Y HA 0.168 4.720 4.550 0.002 0.000 0.333 217 Y C 1.240 177.207 175.900 0.112 0.000 0.958 217 Y CA -0.785 57.378 58.100 0.105 0.000 1.167 217 Y CB 1.332 39.814 38.460 0.037 0.000 1.151 217 Y HN 0.432 nan 8.280 nan 0.000 0.470 218 E N 1.852 122.156 120.200 0.174 0.000 2.347 218 E HA -0.109 4.242 4.350 0.002 0.000 0.196 218 E C 0.085 176.819 176.600 0.223 0.000 1.008 218 E CA 0.806 57.305 56.400 0.166 0.000 0.852 218 E CB 0.165 29.934 29.700 0.115 0.000 0.783 218 E HN 0.787 nan 8.360 nan 0.000 0.505 219 Q N 0.178 120.090 119.800 0.187 0.000 2.129 219 Q HA 0.247 4.588 4.340 0.002 0.000 0.274 219 Q C -0.594 175.480 176.000 0.122 0.000 0.854 219 Q CA -0.136 55.754 55.803 0.146 0.000 1.123 219 Q CB 1.289 30.085 28.738 0.096 0.000 1.226 219 Q HN -0.101 nan 8.270 nan 0.000 0.454 220 S N -0.474 115.312 115.700 0.144 0.000 2.566 220 S HA 0.756 5.228 4.470 0.002 0.000 0.298 220 S C 0.155 174.815 174.600 0.100 0.000 1.083 220 S CA -0.736 57.514 58.200 0.084 0.000 0.978 220 S CB 1.773 64.994 63.200 0.034 0.000 1.073 220 S HN 0.407 nan 8.310 nan 0.000 0.491 221 G N -0.219 108.621 108.800 0.067 0.000 2.532 221 G HA2 0.318 4.279 3.960 0.002 0.000 0.291 221 G HA3 0.318 4.279 3.960 0.002 0.000 0.291 221 G C 0.539 175.493 174.900 0.090 0.000 1.349 221 G CA -0.103 45.054 45.100 0.094 0.000 1.038 221 G HN 0.817 nan 8.290 nan 0.000 0.518 222 H N -1.070 118.015 119.070 0.025 0.000 2.319 222 H HA -0.104 4.454 4.556 0.002 0.000 0.299 222 H C 1.554 176.875 175.328 -0.011 0.000 1.092 222 H CA 1.625 57.681 56.048 0.012 0.000 1.302 222 H CB -0.263 29.511 29.762 0.020 0.000 1.373 222 H HN 0.043 nan 8.280 nan 0.000 0.497 223 V N 2.959 122.797 119.914 -0.126 0.000 1.973 223 V HA 0.002 4.124 4.120 0.002 0.000 0.255 223 V C 1.930 177.936 176.094 -0.147 0.000 1.605 223 V CA 0.449 62.642 62.300 -0.177 0.000 1.542 223 V CB -1.008 30.782 31.823 -0.055 0.000 1.504 223 V HN 0.490 nan 8.190 nan 0.000 0.505 224 I N 2.780 123.228 120.570 -0.204 0.000 2.423 224 I HA -0.245 3.927 4.170 0.002 0.000 0.254 224 I C 2.561 178.557 176.117 -0.201 0.000 1.151 224 I CA 2.025 63.203 61.300 -0.203 0.000 1.421 224 I CB 0.223 38.057 38.000 -0.276 0.000 1.079 224 I HN 0.719 nan 8.210 nan 0.000 0.431 225 T N -1.154 113.304 114.554 -0.160 0.000 2.962 225 T HA -0.098 4.254 4.350 0.002 0.000 0.270 225 T C 1.527 176.181 174.700 -0.077 0.000 1.088 225 T CA 0.967 63.005 62.100 -0.104 0.000 1.127 225 T CB -0.368 68.478 68.868 -0.036 0.000 0.883 225 T HN 0.409 nan 8.240 nan 0.000 0.493 226 L N -0.038 121.141 121.223 -0.073 0.000 2.693 226 L HA 0.393 4.735 4.340 0.002 0.000 0.235 226 L C 0.894 177.731 176.870 -0.055 0.000 1.127 226 L CA -0.275 54.536 54.840 -0.048 0.000 0.914 226 L CB -0.007 42.035 42.059 -0.028 0.000 1.193 226 L HN 0.176 nan 8.230 nan 0.000 0.502 227 D N 0.472 120.826 120.400 -0.078 0.000 2.506 227 D HA 0.024 4.666 4.640 0.002 0.000 0.272 227 D C 1.031 177.289 176.300 -0.071 0.000 1.214 227 D CA -0.228 53.736 54.000 -0.060 0.000 1.067 227 D CB 0.988 41.758 40.800 -0.050 0.000 1.117 227 D HN 0.119 nan 8.370 nan 0.000 0.578 228 Q N -0.327 119.448 119.800 -0.043 0.000 2.439 228 Q HA -0.108 4.233 4.340 0.002 0.000 0.211 228 Q C 0.412 176.384 176.000 -0.046 0.000 0.978 228 Q CA 1.375 57.156 55.803 -0.036 0.000 0.897 228 Q CB -0.063 28.670 28.738 -0.009 0.000 0.956 228 Q HN 0.399 nan 8.270 nan 0.000 0.483 229 E N 1.066 121.226 120.200 -0.066 0.000 2.499 229 E HA 0.021 4.373 4.350 0.002 0.000 0.199 229 E C 1.024 177.514 176.600 -0.184 0.000 1.016 229 E CA -0.047 56.317 56.400 -0.059 0.000 0.933 229 E CB 0.411 30.139 29.700 0.046 0.000 1.050 229 E HN 0.486 nan 8.360 nan 0.000 0.462 230 K N 1.001 121.242 120.400 -0.265 0.000 2.152 230 K HA -0.196 4.126 4.320 0.002 0.000 0.206 230 K C 1.079 177.241 176.600 -0.731 0.000 1.048 230 K CA 1.515 57.506 56.287 -0.494 0.000 0.933 230 K CB 0.044 32.274 32.500 -0.450 0.000 0.721 230 K HN -0.058 nan 8.250 nan 0.000 0.447 231 D N 0.882 121.025 120.400 -0.428 0.000 2.117 231 D HA -0.169 4.472 4.640 0.002 0.000 0.197 231 D C 2.122 178.288 176.300 -0.223 0.000 0.987 231 D CA 1.371 55.176 54.000 -0.325 0.000 0.829 231 D CB -0.064 40.664 40.800 -0.120 0.000 0.961 231 D HN 0.312 nan 8.370 nan 0.000 0.460 232 Q N 0.739 120.474 119.800 -0.109 0.000 2.119 232 Q HA -0.101 4.240 4.340 0.002 0.000 0.201 232 Q C 2.109 178.143 176.000 0.056 0.000 0.972 232 Q CA 0.718 56.539 55.803 0.030 0.000 0.847 232 Q CB -0.495 28.323 28.738 0.133 0.000 0.903 232 Q HN 0.232 nan 8.270 nan 0.000 0.433 233 L N -0.209 120.955 121.223 -0.098 0.000 2.012 233 L HA -0.216 4.126 4.340 0.002 0.000 0.210 233 L C 1.928 178.792 176.870 -0.010 0.000 1.073 233 L CA 2.185 56.940 54.840 -0.142 0.000 0.748 233 L CB -0.702 41.113 42.059 -0.407 0.000 0.891 233 L HN 0.431 nan 8.230 nan 0.000 0.431 234 H N -0.950 117.971 119.070 -0.247 0.000 2.289 234 H HA -0.153 4.404 4.556 0.002 0.000 0.296 234 H C 2.057 177.212 175.328 -0.287 0.000 1.091 234 H CA 1.176 56.913 56.048 -0.517 0.000 1.274 234 H CB 0.122 29.089 29.762 -1.325 0.000 1.364 234 H HN 0.393 nan 8.280 nan 0.000 0.490 235 E N 0.738 120.918 120.200 -0.034 0.000 2.077 235 E HA -0.150 4.201 4.350 0.002 0.000 0.193 235 E C 1.783 178.567 176.600 0.306 0.000 0.989 235 E CA 0.922 57.466 56.400 0.240 0.000 0.800 235 E CB -0.212 29.606 29.700 0.196 0.000 0.746 235 E HN 0.564 nan 8.360 nan 0.000 0.452 236 D N 0.525 121.089 120.400 0.273 0.000 2.117 236 D HA -0.084 4.558 4.640 0.002 0.000 0.198 236 D C 2.169 178.695 176.300 0.376 0.000 0.982 236 D CA 0.611 54.798 54.000 0.311 0.000 0.828 236 D CB -0.217 40.862 40.800 0.464 0.000 0.967 236 D HN 0.219 nan 8.370 nan 0.000 0.464 237 I N 0.132 120.979 120.570 0.463 0.000 2.252 237 I HA -0.269 3.902 4.170 0.002 0.000 0.245 237 I C 2.361 178.731 176.117 0.423 0.000 1.102 237 I CA 0.717 62.318 61.300 0.501 0.000 1.385 237 I CB -0.202 38.028 38.000 0.382 0.000 1.064 237 I HN -0.030 nan 8.210 nan 0.000 0.414 238 Y N 2.048 122.520 120.300 0.287 0.000 2.145 238 Y HA -0.261 4.290 4.550 0.003 0.000 0.286 238 Y C 2.507 178.527 175.900 0.200 0.000 1.145 238 Y CA 1.295 59.534 58.100 0.233 0.000 1.148 238 Y CB -0.687 38.018 38.460 0.409 0.000 0.981 238 Y HN 0.101 nan 8.280 nan 0.000 0.507 239 A N -0.094 122.739 122.820 0.022 0.000 1.940 239 A HA -0.218 4.103 4.320 0.002 0.000 0.219 239 A C 2.240 179.802 177.584 -0.037 0.000 1.176 239 A CA 1.660 53.633 52.037 -0.107 0.000 0.631 239 A CB -1.590 17.419 19.000 0.015 0.000 0.814 239 A HN 0.633 nan 8.150 nan 0.000 0.446 240 F N 0.563 120.458 119.950 -0.090 0.000 2.113 240 F HA -0.090 4.438 4.527 0.002 0.000 0.297 240 F C 1.884 177.703 175.800 0.030 0.000 1.103 240 F CA 1.568 59.508 58.000 -0.100 0.000 1.248 240 F CB -0.340 38.562 39.000 -0.163 0.000 0.999 240 F HN 0.134 nan 8.300 nan 0.000 0.475 241 L N 0.067 121.306 121.223 0.027 0.000 2.046 241 L HA -0.198 4.143 4.340 0.002 0.000 0.208 241 L C 2.478 179.487 176.870 0.231 0.000 1.077 241 L CA 1.363 56.263 54.840 0.099 0.000 0.747 241 L CB -0.818 41.290 42.059 0.082 0.000 0.896 241 L HN 0.113 nan 8.230 nan 0.000 0.432 242 E N 0.018 120.242 120.200 0.042 0.000 2.204 242 E HA -0.174 4.177 4.350 0.002 0.000 0.195 242 E C 2.265 178.884 176.600 0.033 0.000 0.990 242 E CA 1.492 57.913 56.400 0.035 0.000 0.821 242 E CB -0.118 29.432 29.700 -0.250 0.000 0.750 242 E HN 0.524 nan 8.360 nan 0.000 0.477 243 S N -0.089 115.564 115.700 -0.078 0.000 2.607 243 S HA 0.034 4.506 4.470 0.002 0.000 0.224 243 S C 1.051 175.580 174.600 -0.118 0.000 0.969 243 S CA -0.139 58.001 58.200 -0.100 0.000 0.927 243 S CB -0.259 62.856 63.200 -0.142 0.000 0.772 243 S HN 0.018 nan 8.310 nan 0.000 0.533 244 L N 1.472 122.629 121.223 -0.109 0.000 2.421 244 L HA 0.371 4.713 4.340 0.002 0.000 0.263 244 L C 1.145 177.992 176.870 -0.039 0.000 1.122 244 L CA -0.867 53.848 54.840 -0.208 0.000 0.804 244 L CB 0.394 42.142 42.059 -0.518 0.000 1.150 244 L HN -0.003 nan 8.230 nan 0.000 0.457 245 D N 0.427 120.763 120.400 -0.108 0.000 2.092 245 D HA -0.144 4.498 4.640 0.002 0.000 0.193 245 D C 0.249 176.651 176.300 0.170 0.000 0.994 245 D CA 1.054 55.062 54.000 0.014 0.000 0.828 245 D CB -0.048 40.739 40.800 -0.022 0.000 0.963 245 D HN 0.434 nan 8.370 nan 0.000 0.450 246 W N 0.000 121.316 121.300 0.027 0.000 2.388 246 W HA 0.000 4.661 4.660 0.002 0.000 0.303 246 W CA 0.000 57.371 57.345 0.044 0.000 1.226 246 W CB 0.000 29.489 29.460 0.048 0.000 1.126 246 W HN 0.000 nan 8.180 nan 0.000 0.535