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 3nap_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGFASAGTRD IRSSYVEGKF IPQDITGMSR NHELDEQPSQ ECIGERILSF DATA SEQUENCE SELIKRNSWR YVSDEKSLIY PAYAFDNPAA MYTAADKLPV WTLTPRSGFP DATA SEQUENCE TLLTSIGAMY AFYRGGIRLK IVPGVADQPK PLVEVALFTM QDQGYIIKAN DATA SEQUENCE DYSTDFCSSN IYENFVTKGI AEVQTPYYSR VNTSVVSAPV LYNAGNISPL DATA SEQUENCE MPNVMYKITS NSSNILLGHS AADDFRFGFL LGAPLAISAT ALRDNFTGSS DATA SEQUENCE ATVSLPTFSN FYLS 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.035 176.094 -0.099 0.000 1.182 1 V CA 0.000 62.227 62.300 -0.121 0.000 1.235 1 V CB 0.000 31.762 31.823 -0.102 0.000 1.184 2 G N -0.573 108.104 108.800 -0.205 0.000 2.957 2 G HA2 0.036 3.996 3.960 -0.000 0.000 0.636 2 G HA3 0.036 3.996 3.960 -0.000 0.000 0.636 2 G C -0.393 174.441 174.900 -0.109 0.000 1.401 2 G CA -0.160 44.860 45.100 -0.133 0.000 0.941 2 G HN 0.109 nan 8.290 nan 0.000 0.610 3 F N 1.235 121.219 119.950 0.057 0.000 2.293 3 F HA 0.404 4.931 4.527 -0.000 0.000 0.297 3 F C 1.946 177.783 175.800 0.063 0.000 1.089 3 F CA 1.621 59.655 58.000 0.057 0.000 1.377 3 F CB 0.319 39.339 39.000 0.034 0.000 1.051 3 F HN 0.798 nan 8.300 nan 0.000 0.511 4 A N -0.615 122.341 122.820 0.226 0.000 2.430 4 A HA 0.745 5.065 4.320 -0.000 0.000 0.300 4 A C -0.535 177.102 177.584 0.087 0.000 1.124 4 A CA -0.161 51.958 52.037 0.137 0.000 0.766 4 A CB 1.203 20.269 19.000 0.111 0.000 1.328 4 A HN 0.067 nan 8.150 nan 0.000 0.424 5 S N -0.879 114.852 115.700 0.051 0.000 2.570 5 S HA 0.736 5.206 4.470 -0.000 0.000 0.270 5 S C -0.617 173.989 174.600 0.010 0.000 1.149 5 S CA -0.082 58.133 58.200 0.026 0.000 0.837 5 S CB 1.412 64.615 63.200 0.006 0.000 1.124 5 S HN 2.122 nan 8.310 nan 0.000 0.465 6 A N 1.049 123.872 122.820 0.006 0.000 2.478 6 A HA 0.816 5.136 4.320 -0.000 0.000 0.327 6 A C 0.907 178.485 177.584 -0.010 0.000 1.431 6 A CA 0.120 52.157 52.037 0.000 0.000 1.014 6 A CB -1.094 17.909 19.000 0.004 0.000 1.143 6 A HN 2.481 nan 8.150 nan 0.000 0.532 7 G N 1.156 109.945 108.800 -0.017 0.000 2.539 7 G HA2 0.141 4.101 3.960 -0.000 0.000 0.686 7 G HA3 0.141 4.101 3.960 -0.000 0.000 0.686 7 G C -0.322 174.550 174.900 -0.047 0.000 1.258 7 G CA -0.570 44.514 45.100 -0.027 0.000 0.846 7 G HN 0.941 nan 8.290 nan 0.000 0.647 8 T N 0.523 115.042 114.554 -0.057 0.000 2.928 8 T HA 0.399 4.749 4.350 -0.000 0.000 0.305 8 T C 1.482 176.102 174.700 -0.133 0.000 1.035 8 T CA 0.923 62.969 62.100 -0.090 0.000 1.145 8 T CB 1.575 70.397 68.868 -0.076 0.000 0.963 8 T HN 0.770 nan 8.240 nan 0.000 0.545 9 R N 1.173 121.537 120.500 -0.227 0.000 2.551 9 R HA 0.082 4.422 4.340 -0.000 0.000 0.202 9 R C -0.087 175.787 176.300 -0.711 0.000 0.861 9 R CA -0.166 55.714 56.100 -0.367 0.000 1.018 9 R CB 0.472 30.576 30.300 -0.328 0.000 1.435 9 R HN 0.543 nan 8.270 nan 0.000 0.659 10 D N 1.767 121.740 120.400 -0.711 0.000 2.435 10 D HA 0.156 4.796 4.640 -0.000 0.000 0.230 10 D C -0.711 175.419 176.300 -0.282 0.000 1.215 10 D CA 0.082 53.648 54.000 -0.723 0.000 0.947 10 D CB -0.051 40.525 40.800 -0.373 0.000 1.048 10 D HN 0.192 nan 8.370 nan 0.000 0.512 11 I N 3.424 123.874 120.570 -0.200 0.000 2.359 11 I HA 0.256 4.426 4.170 -0.000 0.000 0.294 11 I C 1.894 178.035 176.117 0.040 0.000 0.987 11 I CA -0.871 60.392 61.300 -0.062 0.000 1.225 11 I CB 1.681 39.648 38.000 -0.056 0.000 1.366 11 I HN 0.277 nan 8.210 nan 0.000 0.466 12 R N 3.377 123.902 120.500 0.041 0.000 2.136 12 R HA -0.270 4.070 4.340 -0.000 0.000 0.242 12 R C 2.174 178.538 176.300 0.106 0.000 1.131 12 R CA 2.821 58.969 56.100 0.080 0.000 0.937 12 R CB -0.229 30.097 30.300 0.044 0.000 0.863 12 R HN 0.857 nan 8.270 nan 0.000 0.435 13 S N -0.686 115.052 115.700 0.065 0.000 2.387 13 S HA -0.049 4.421 4.470 -0.000 0.000 0.226 13 S C 2.087 176.734 174.600 0.078 0.000 1.026 13 S CA 1.289 59.521 58.200 0.054 0.000 0.972 13 S CB -0.160 63.055 63.200 0.024 0.000 0.814 13 S HN 0.379 nan 8.310 nan 0.000 0.477 14 S N 0.839 116.601 115.700 0.103 0.000 2.383 14 S HA -0.088 4.382 4.470 -0.000 0.000 0.229 14 S C 1.524 176.260 174.600 0.226 0.000 1.030 14 S CA 1.484 59.770 58.200 0.144 0.000 1.002 14 S CB -0.640 62.650 63.200 0.149 0.000 0.829 14 S HN 0.710 nan 8.310 nan 0.000 0.467 15 Y N 2.292 122.695 120.300 0.171 0.000 2.184 15 Y HA -0.070 4.480 4.550 -0.000 0.000 0.290 15 Y C 2.199 178.155 175.900 0.094 0.000 1.129 15 Y CA 0.860 59.076 58.100 0.195 0.000 1.144 15 Y CB -0.680 37.918 38.460 0.230 0.000 0.995 15 Y HN 0.029 nan 8.280 nan 0.000 0.513 16 V N 0.720 120.589 119.914 -0.075 0.000 2.490 16 V HA -0.271 3.849 4.120 -0.000 0.000 0.250 16 V C 1.782 177.785 176.094 -0.152 0.000 1.061 16 V CA 2.275 64.469 62.300 -0.176 0.000 1.064 16 V CB -0.612 31.198 31.823 -0.022 0.000 0.670 16 V HN 0.397 nan 8.190 nan 0.000 0.461 17 E N -0.208 119.950 120.200 -0.071 0.000 2.502 17 E HA 0.193 4.543 4.350 -0.000 0.000 0.194 17 E C 1.689 178.252 176.600 -0.061 0.000 1.062 17 E CA 0.518 56.889 56.400 -0.049 0.000 0.867 17 E CB 0.062 29.757 29.700 -0.009 0.000 0.888 17 E HN 0.654 nan 8.360 nan 0.000 0.510 18 G N 1.734 110.469 108.800 -0.108 0.000 2.162 18 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.260 18 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.260 18 G C 0.879 175.769 174.900 -0.017 0.000 0.976 18 G CA 0.820 45.864 45.100 -0.094 0.000 0.655 18 G HN 0.281 nan 8.290 nan 0.000 0.533 19 K N -1.273 119.151 120.400 0.040 0.000 2.186 19 K HA 0.246 4.566 4.320 -0.000 0.000 0.202 19 K C 0.758 177.454 176.600 0.160 0.000 1.052 19 K CA 0.561 56.896 56.287 0.080 0.000 0.965 19 K CB 0.296 32.846 32.500 0.083 0.000 0.746 19 K HN 0.378 nan 8.250 nan 0.000 0.457 20 F N 1.712 121.701 119.950 0.066 0.000 2.404 20 F HA 0.383 4.910 4.527 -0.000 0.000 0.354 20 F C -0.703 175.193 175.800 0.160 0.000 1.122 20 F CA -1.357 56.706 58.000 0.104 0.000 1.080 20 F CB 0.621 39.700 39.000 0.131 0.000 1.131 20 F HN -0.186 nan 8.300 nan 0.000 0.471 21 I N 9.062 129.272 120.570 -0.600 0.000 2.464 21 I HA 0.260 4.430 4.170 -0.000 0.000 0.277 21 I C -2.172 173.542 176.117 -0.671 0.000 1.040 21 I CA -1.952 59.070 61.300 -0.464 0.000 1.153 21 I CB 1.126 39.015 38.000 -0.186 0.000 1.274 21 I HN 0.435 nan 8.210 nan 0.000 0.469 22 P HA -0.015 nan 4.420 nan 0.000 0.269 22 P C -0.803 176.367 177.300 -0.216 0.000 1.209 22 P CA -0.125 62.683 63.100 -0.488 0.000 0.776 22 P CB 1.020 32.535 31.700 -0.307 0.000 0.876 23 Q N 1.382 121.085 119.800 -0.162 0.000 2.259 23 Q HA 0.101 4.441 4.340 -0.000 0.000 0.249 23 Q C -0.016 176.036 176.000 0.088 0.000 0.914 23 Q CA -0.538 55.185 55.803 -0.132 0.000 0.904 23 Q CB 0.687 29.119 28.738 -0.510 0.000 1.213 23 Q HN 0.448 nan 8.270 nan 0.000 0.428 24 D N 3.320 123.831 120.400 0.185 0.000 2.414 24 D HA -0.052 4.588 4.640 -0.000 0.000 0.242 24 D C 1.029 177.545 176.300 0.360 0.000 1.129 24 D CA 0.099 54.252 54.000 0.255 0.000 0.885 24 D CB 0.842 41.851 40.800 0.348 0.000 1.198 24 D HN 0.763 nan 8.370 nan 0.000 0.437 25 I N 2.784 123.522 120.570 0.279 0.000 2.423 25 I HA -0.293 3.877 4.170 -0.000 0.000 0.254 25 I C 2.034 178.277 176.117 0.210 0.000 1.151 25 I CA 1.535 62.955 61.300 0.199 0.000 1.421 25 I CB 0.088 38.090 38.000 0.003 0.000 1.079 25 I HN 0.507 nan 8.210 nan 0.000 0.431 26 T N -2.794 111.866 114.554 0.176 0.000 3.100 26 T HA 0.209 4.559 4.350 -0.000 0.000 0.253 26 T C 1.544 176.327 174.700 0.138 0.000 1.118 26 T CA 0.520 62.697 62.100 0.128 0.000 1.058 26 T CB 0.243 69.164 68.868 0.088 0.000 0.953 26 T HN 0.568 nan 8.240 nan 0.000 0.515 27 G N 1.675 110.582 108.800 0.179 0.000 2.184 27 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.264 27 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.264 27 G C 0.135 175.064 174.900 0.049 0.000 0.975 27 G CA 0.365 45.527 45.100 0.104 0.000 0.642 27 G HN 0.572 nan 8.290 nan 0.000 0.536 28 M N 1.898 121.529 119.600 0.052 0.000 2.043 28 M HA 0.352 4.832 4.480 -0.000 0.000 0.322 28 M C 1.628 177.907 176.300 -0.035 0.000 0.962 28 M CA 0.295 55.597 55.300 0.004 0.000 0.927 28 M CB 1.263 33.865 32.600 0.003 0.000 1.466 28 M HN 0.387 nan 8.290 nan 0.000 0.412 29 S N 2.175 117.816 115.700 -0.098 0.000 2.419 29 S HA -0.213 4.257 4.470 -0.000 0.000 0.235 29 S C 1.734 176.068 174.600 -0.443 0.000 1.019 29 S CA 1.221 59.224 58.200 -0.328 0.000 0.982 29 S CB -0.426 62.628 63.200 -0.243 0.000 0.789 29 S HN 0.752 nan 8.310 nan 0.000 0.490 30 R N 2.572 122.947 120.500 -0.209 0.000 2.139 30 R HA -0.033 4.307 4.340 -0.000 0.000 0.243 30 R C 1.697 177.921 176.300 -0.127 0.000 1.145 30 R CA 1.794 57.804 56.100 -0.150 0.000 0.976 30 R CB -1.031 29.222 30.300 -0.080 0.000 0.866 30 R HN 0.441 nan 8.270 nan 0.000 0.449 31 N N 0.359 119.005 118.700 -0.091 0.000 2.443 31 N HA -0.149 4.591 4.740 -0.000 0.000 0.184 31 N C 0.324 175.866 175.510 0.052 0.000 1.037 31 N CA 1.429 54.477 53.050 -0.002 0.000 0.896 31 N CB -0.110 38.410 38.487 0.056 0.000 0.959 31 N HN 0.702 nan 8.380 nan 0.000 0.442 32 H N -1.940 117.138 119.070 0.013 0.000 2.665 32 H HA 0.303 4.859 4.556 -0.000 0.000 0.248 32 H C -0.435 174.898 175.328 0.009 0.000 1.175 32 H CA -0.438 55.619 56.048 0.016 0.000 0.952 32 H CB -0.072 29.706 29.762 0.025 0.000 1.883 32 H HN 0.081 nan 8.280 nan 0.000 0.623 33 E N 1.906 122.041 120.200 -0.109 0.000 2.249 33 E HA 0.194 4.544 4.350 -0.000 0.000 0.280 33 E C -0.498 176.091 176.600 -0.018 0.000 1.016 33 E CA -0.970 55.381 56.400 -0.082 0.000 0.830 33 E CB 1.506 31.132 29.700 -0.123 0.000 1.081 33 E HN 0.216 nan 8.360 nan 0.000 0.395 34 L N 4.115 125.336 121.223 -0.003 0.000 2.578 34 L HA 0.033 4.373 4.340 -0.000 0.000 0.279 34 L C -0.563 176.303 176.870 -0.007 0.000 1.227 34 L CA 0.985 55.826 54.840 0.002 0.000 0.900 34 L CB 0.562 42.621 42.059 -0.000 0.000 1.144 34 L HN 0.513 nan 8.230 nan 0.000 0.496 35 D N 3.150 123.548 120.400 -0.003 0.000 2.481 35 D HA 0.225 4.865 4.640 -0.000 0.000 0.246 35 D C 0.248 176.544 176.300 -0.005 0.000 1.109 35 D CA -0.255 53.742 54.000 -0.005 0.000 0.845 35 D CB 1.237 42.036 40.800 -0.003 0.000 1.160 35 D HN 0.685 nan 8.370 nan 0.000 0.534 36 E N 1.853 122.049 120.200 -0.008 0.000 2.442 36 E HA -0.064 4.286 4.350 -0.000 0.000 0.195 36 E C 1.396 177.991 176.600 -0.008 0.000 1.030 36 E CA 0.124 56.519 56.400 -0.009 0.000 0.869 36 E CB 0.419 30.113 29.700 -0.010 0.000 0.857 36 E HN 0.553 nan 8.360 nan 0.000 0.505 37 Q N 0.749 120.545 119.800 -0.007 0.000 2.061 37 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 37 Q C -0.779 175.218 176.000 -0.005 0.000 0.984 37 Q CA 1.589 57.388 55.803 -0.006 0.000 0.846 37 Q CB -0.490 28.244 28.738 -0.005 0.000 0.902 37 Q HN 0.176 nan 8.270 nan 0.000 0.421 38 P HA -0.182 nan 4.420 nan 0.000 0.215 38 P C 1.463 178.760 177.300 -0.005 0.000 1.157 38 P CA 2.358 65.456 63.100 -0.003 0.000 0.874 38 P CB -0.192 31.507 31.700 -0.001 0.000 0.790 39 S N -0.923 114.773 115.700 -0.007 0.000 2.383 39 S HA -0.212 4.258 4.470 -0.000 0.000 0.227 39 S C 2.051 176.645 174.600 -0.010 0.000 1.026 39 S CA 1.025 59.219 58.200 -0.010 0.000 0.981 39 S CB -1.333 61.859 63.200 -0.013 0.000 0.818 39 S HN 0.200 nan 8.310 nan 0.000 0.472 40 Q N 0.851 120.645 119.800 -0.009 0.000 2.167 40 Q HA -0.028 4.312 4.340 -0.000 0.000 0.202 40 Q C 2.127 178.122 176.000 -0.008 0.000 0.970 40 Q CA 1.453 57.251 55.803 -0.009 0.000 0.855 40 Q CB -0.084 28.649 28.738 -0.009 0.000 0.911 40 Q HN 0.733 nan 8.270 nan 0.000 0.438 41 E N -1.234 118.962 120.200 -0.007 0.000 2.216 41 E HA -0.028 4.322 4.350 -0.000 0.000 0.192 41 E C 1.623 178.220 176.600 -0.005 0.000 0.973 41 E CA 0.636 57.032 56.400 -0.006 0.000 0.851 41 E CB 0.449 30.146 29.700 -0.005 0.000 0.804 41 E HN 0.325 nan 8.360 nan 0.000 0.477 42 C N 0.075 119.372 119.300 -0.005 0.000 2.689 42 C HA 0.226 4.686 4.460 -0.000 0.000 0.336 42 C C 2.180 177.166 174.990 -0.006 0.000 1.304 42 C CA -0.333 58.682 59.018 -0.005 0.000 1.860 42 C CB 0.037 27.775 27.740 -0.003 0.000 2.405 42 C HN 0.328 nan 8.230 nan 0.000 0.557 43 I N 0.731 121.296 120.570 -0.008 0.000 2.685 43 I HA 0.234 4.404 4.170 -0.000 0.000 0.251 43 I C 2.194 178.304 176.117 -0.011 0.000 1.102 43 I CA 2.047 63.341 61.300 -0.010 0.000 1.442 43 I CB -1.700 36.293 38.000 -0.012 0.000 1.194 43 I HN 0.417 nan 8.210 nan 0.000 0.448 44 G N 1.703 110.496 108.800 -0.012 0.000 2.179 44 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.220 44 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.220 44 G C 0.141 175.031 174.900 -0.015 0.000 0.990 44 G CA 0.356 45.448 45.100 -0.013 0.000 0.646 44 G HN 0.589 nan 8.290 nan 0.000 0.517 45 E N -1.894 118.296 120.200 -0.017 0.000 2.429 45 E HA 0.730 5.080 4.350 -0.000 0.000 0.280 45 E C -1.194 175.391 176.600 -0.024 0.000 1.068 45 E CA -1.324 55.064 56.400 -0.021 0.000 0.837 45 E CB 1.167 30.853 29.700 -0.023 0.000 1.357 45 E HN 0.352 nan 8.360 nan 0.000 0.455 46 R N 1.616 122.100 120.500 -0.028 0.000 2.569 46 R HA 0.329 4.669 4.340 -0.000 0.000 0.293 46 R C -1.490 174.784 176.300 -0.044 0.000 1.186 46 R CA -0.468 55.613 56.100 -0.033 0.000 0.956 46 R CB 0.703 30.987 30.300 -0.027 0.000 1.196 46 R HN 0.534 nan 8.270 nan 0.000 0.444 47 I N 6.602 127.138 120.570 -0.057 0.000 2.471 47 I HA 0.110 4.280 4.170 -0.000 0.000 0.286 47 I C 0.872 176.930 176.117 -0.098 0.000 1.079 47 I CA -0.060 61.191 61.300 -0.081 0.000 1.398 47 I CB 0.873 38.812 38.000 -0.103 0.000 1.403 47 I HN 0.808 nan 8.210 nan 0.000 0.530 48 L N 3.718 124.886 121.223 -0.092 0.000 2.672 48 L HA 0.200 4.540 4.340 -0.000 0.000 0.236 48 L C 0.707 177.511 176.870 -0.109 0.000 1.092 48 L CA 0.339 55.127 54.840 -0.088 0.000 0.887 48 L CB 0.408 42.437 42.059 -0.051 0.000 1.168 48 L HN 0.678 nan 8.230 nan 0.000 0.502 49 S N -1.738 113.885 115.700 -0.128 0.000 2.541 49 S HA 0.408 4.878 4.470 -0.000 0.000 0.271 49 S C 0.032 174.560 174.600 -0.119 0.000 1.133 49 S CA -0.592 57.548 58.200 -0.099 0.000 0.876 49 S CB 0.953 64.154 63.200 0.002 0.000 1.105 49 S HN 0.112 nan 8.310 nan 0.000 0.470 50 F N 1.969 121.970 119.950 0.084 0.000 2.546 50 F HA 0.025 4.552 4.527 -0.000 0.000 0.298 50 F C 2.703 178.553 175.800 0.083 0.000 1.120 50 F CA 1.081 59.140 58.000 0.098 0.000 1.456 50 F CB 0.102 39.202 39.000 0.165 0.000 1.088 50 F HN 0.652 nan 8.300 nan 0.000 0.572 51 S N 0.202 116.025 115.700 0.205 0.000 2.383 51 S HA -0.212 4.258 4.470 -0.000 0.000 0.229 51 S C 1.928 176.566 174.600 0.065 0.000 1.030 51 S CA 1.717 59.990 58.200 0.121 0.000 1.002 51 S CB -0.177 63.067 63.200 0.074 0.000 0.829 51 S HN 0.496 nan 8.310 nan 0.000 0.467 52 E N 0.493 120.716 120.200 0.038 0.000 2.046 52 E HA -0.016 4.334 4.350 -0.000 0.000 0.190 52 E C 2.154 178.761 176.600 0.012 0.000 0.982 52 E CA 0.955 57.358 56.400 0.004 0.000 0.800 52 E CB -0.271 29.416 29.700 -0.023 0.000 0.756 52 E HN 0.417 nan 8.360 nan 0.000 0.449 53 L N 1.529 122.782 121.223 0.050 0.000 2.083 53 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 53 L C 2.452 179.351 176.870 0.048 0.000 1.083 53 L CA 1.094 55.976 54.840 0.069 0.000 0.752 53 L CB -0.277 41.886 42.059 0.173 0.000 0.899 53 L HN 0.262 nan 8.230 nan 0.000 0.433 54 I N -3.848 116.759 120.570 0.061 0.000 3.176 54 I HA -0.176 3.994 4.170 -0.000 0.000 0.275 54 I C 1.768 177.812 176.117 -0.121 0.000 1.298 54 I CA 0.877 62.158 61.300 -0.031 0.000 1.445 54 I CB -0.344 37.637 38.000 -0.031 0.000 1.075 54 I HN 0.084 nan 8.210 nan 0.000 0.482 55 K N 1.506 121.857 120.400 -0.081 0.000 2.426 55 K HA 0.094 4.414 4.320 -0.000 0.000 0.193 55 K C 0.945 177.483 176.600 -0.103 0.000 1.028 55 K CA -0.113 56.113 56.287 -0.102 0.000 1.047 55 K CB 0.090 32.550 32.500 -0.067 0.000 0.821 55 K HN 0.349 nan 8.250 nan 0.000 0.513 56 R N 1.711 122.157 120.500 -0.091 0.000 2.390 56 R HA 0.079 4.419 4.340 -0.000 0.000 0.291 56 R C -0.593 175.620 176.300 -0.144 0.000 1.070 56 R CA -0.332 55.706 56.100 -0.103 0.000 1.014 56 R CB 0.542 30.797 30.300 -0.076 0.000 1.007 56 R HN -0.010 nan 8.270 nan 0.000 0.466 57 N N 1.585 120.169 118.700 -0.194 0.000 2.530 57 N HA 0.134 4.874 4.740 -0.000 0.000 0.277 57 N C -0.983 174.307 175.510 -0.367 0.000 1.168 57 N CA 0.064 52.947 53.050 -0.279 0.000 0.979 57 N CB 1.705 39.977 38.487 -0.358 0.000 1.141 57 N HN 0.715 nan 8.380 nan 0.000 0.459 58 S N -0.175 115.291 115.700 -0.390 0.000 2.579 58 S HA 0.464 4.934 4.470 -0.000 0.000 0.272 58 S C -1.265 173.062 174.600 -0.454 0.000 1.141 58 S CA -1.028 56.921 58.200 -0.419 0.000 0.843 58 S CB 1.008 64.124 63.200 -0.141 0.000 1.122 58 S HN 0.507 nan 8.310 nan 0.000 0.468 59 W N 1.039 122.321 121.300 -0.030 0.000 2.287 59 W HA 0.616 5.276 4.660 -0.000 0.000 0.313 59 W C 1.476 177.965 176.519 -0.050 0.000 1.267 59 W CA -0.561 56.743 57.345 -0.070 0.000 1.201 59 W CB 0.885 30.300 29.460 -0.075 0.000 1.196 59 W HN 0.874 nan 8.180 nan 0.000 0.536 60 R N 1.650 122.257 120.500 0.178 0.000 2.225 60 R HA 0.181 4.521 4.340 -0.000 0.000 0.194 60 R C -0.984 175.525 176.300 0.349 0.000 0.949 60 R CA 0.507 56.685 56.100 0.129 0.000 1.088 60 R CB 0.067 30.240 30.300 -0.213 0.000 1.106 60 R HN 0.515 nan 8.270 nan 0.000 0.566 61 Y N -1.194 119.160 120.300 0.090 0.000 2.565 61 Y HA 0.506 5.056 4.550 -0.000 0.000 0.330 61 Y C -1.934 173.962 175.900 -0.007 0.000 1.150 61 Y CA -1.302 56.873 58.100 0.127 0.000 1.055 61 Y CB 1.602 40.155 38.460 0.155 0.000 1.337 61 Y HN -0.249 nan 8.280 nan 0.000 0.457 62 V N 4.327 123.794 119.914 -0.745 0.000 2.417 62 V HA 0.580 4.700 4.120 -0.000 0.000 0.291 62 V C -0.436 175.136 176.094 -0.869 0.000 1.024 62 V CA -0.528 61.400 62.300 -0.620 0.000 0.861 62 V CB 1.471 33.115 31.823 -0.299 0.000 0.985 62 V HN 0.744 nan 8.190 nan 0.000 0.436 63 S N 2.358 117.813 115.700 -0.408 0.000 2.501 63 S HA 0.445 4.915 4.470 -0.000 0.000 0.301 63 S C 0.183 174.768 174.600 -0.025 0.000 1.096 63 S CA -0.618 57.495 58.200 -0.144 0.000 1.063 63 S CB 1.341 64.608 63.200 0.112 0.000 1.042 63 S HN 0.917 nan 8.310 nan 0.000 0.494 64 D N 2.223 122.632 120.400 0.015 0.000 2.462 64 D HA 0.178 4.818 4.640 -0.000 0.000 0.221 64 D C -0.364 175.962 176.300 0.043 0.000 1.173 64 D CA -0.193 53.821 54.000 0.023 0.000 0.831 64 D CB 0.228 41.034 40.800 0.010 0.000 1.001 64 D HN 0.331 nan 8.370 nan 0.000 0.499 65 E N 0.865 121.106 120.200 0.068 0.000 2.191 65 E HA 0.252 4.602 4.350 -0.000 0.000 0.274 65 E C 0.681 177.325 176.600 0.073 0.000 0.948 65 E CA -0.474 55.970 56.400 0.072 0.000 0.802 65 E CB 2.581 32.335 29.700 0.091 0.000 1.137 65 E HN 0.021 nan 8.360 nan 0.000 0.397 66 K N 0.473 120.913 120.400 0.067 0.000 2.228 66 K HA 0.023 4.343 4.320 -0.000 0.000 0.202 66 K C 0.713 177.363 176.600 0.084 0.000 1.051 66 K CA 0.561 56.893 56.287 0.076 0.000 0.960 66 K CB 0.336 32.877 32.500 0.068 0.000 0.743 66 K HN 0.134 nan 8.250 nan 0.000 0.458 67 S N 0.715 116.460 115.700 0.076 0.000 2.647 67 S HA 0.471 4.941 4.470 -0.000 0.000 0.300 67 S C -1.591 173.046 174.600 0.061 0.000 1.129 67 S CA -0.857 57.386 58.200 0.072 0.000 1.029 67 S CB 0.726 63.971 63.200 0.075 0.000 1.007 67 S HN 0.130 nan 8.310 nan 0.000 0.484 68 L N 5.588 126.843 121.223 0.054 0.000 2.388 68 L HA 0.724 5.064 4.340 -0.000 0.000 0.264 68 L C -1.582 175.276 176.870 -0.020 0.000 0.998 68 L CA -0.642 54.228 54.840 0.050 0.000 0.817 68 L CB 1.643 43.776 42.059 0.124 0.000 1.338 68 L HN 0.532 nan 8.230 nan 0.000 0.414 69 I N 4.307 124.818 120.570 -0.098 0.000 2.321 69 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 69 I C -1.091 174.957 176.117 -0.116 0.000 0.998 69 I CA -0.355 60.782 61.300 -0.272 0.000 1.227 69 I CB 0.975 38.684 38.000 -0.485 0.000 1.368 69 I HN 0.630 nan 8.210 nan 0.000 0.466 70 Y N 8.780 128.982 120.300 -0.164 0.000 2.391 70 Y HA 0.491 5.041 4.550 -0.000 0.000 0.341 70 Y C -2.235 173.525 175.900 -0.233 0.000 0.965 70 Y CA -2.276 55.746 58.100 -0.130 0.000 1.067 70 Y CB 2.534 41.017 38.460 0.038 0.000 1.199 70 Y HN 0.360 nan 8.280 nan 0.000 0.450 71 P HA 0.089 nan 4.420 nan 0.000 0.256 71 P C 0.164 177.170 177.300 -0.491 0.000 1.688 71 P CA 0.602 63.114 63.100 -0.979 0.000 1.162 71 P CB 0.562 31.748 31.700 -0.856 0.000 1.870 72 A N 3.467 126.113 122.820 -0.290 0.000 1.896 72 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 72 A C 1.289 178.834 177.584 -0.066 0.000 1.206 72 A CA 1.665 53.590 52.037 -0.187 0.000 0.647 72 A CB -1.767 16.742 19.000 -0.819 0.000 0.828 72 A HN 0.452 nan 8.150 nan 0.000 0.455 73 Y N -0.384 119.972 120.300 0.093 0.000 2.495 73 Y HA 0.491 5.041 4.550 -0.000 0.000 0.293 73 Y C 1.109 176.657 175.900 -0.586 0.000 1.186 73 Y CA -0.093 57.867 58.100 -0.235 0.000 1.266 73 Y CB -0.233 38.192 38.460 -0.058 0.000 1.101 73 Y HN 0.346 nan 8.280 nan 0.000 0.517 74 A N -0.001 122.784 122.820 -0.059 0.000 2.302 74 A HA 0.397 4.717 4.320 -0.000 0.000 0.295 74 A C -0.154 177.470 177.584 0.067 0.000 1.235 74 A CA -0.259 51.758 52.037 -0.033 0.000 0.876 74 A CB -0.458 18.584 19.000 0.070 0.000 1.133 74 A HN 0.574 nan 8.150 nan 0.000 0.533 75 F N 1.033 121.079 119.950 0.160 0.000 2.684 75 F HA 0.094 4.621 4.527 -0.000 0.000 0.298 75 F C 0.475 176.336 175.800 0.103 0.000 1.120 75 F CA -0.825 57.259 58.000 0.139 0.000 1.332 75 F CB 0.242 39.316 39.000 0.123 0.000 0.986 75 F HN 0.746 nan 8.300 nan 0.000 0.524 76 D N -0.571 119.966 120.400 0.229 0.000 2.368 76 D HA 0.086 4.726 4.640 -0.000 0.000 0.240 76 D C -0.181 176.178 176.300 0.099 0.000 1.169 76 D CA -0.177 53.901 54.000 0.130 0.000 0.906 76 D CB 0.620 41.462 40.800 0.069 0.000 1.187 76 D HN -0.067 nan 8.370 nan 0.000 0.435 77 N N 0.476 119.209 118.700 0.054 0.000 2.402 77 N HA 0.418 5.158 4.740 -0.000 0.000 0.294 77 N C -2.521 172.972 175.510 -0.030 0.000 1.203 77 N CA -1.512 51.551 53.050 0.022 0.000 0.838 77 N CB 1.077 39.585 38.487 0.036 0.000 1.306 77 N HN 0.338 nan 8.380 nan 0.000 0.510 78 P HA 0.157 nan 4.420 nan 0.000 0.270 78 P C -0.937 176.350 177.300 -0.023 0.000 1.223 78 P CA -0.286 62.745 63.100 -0.114 0.000 0.785 78 P CB 0.365 31.940 31.700 -0.210 0.000 0.923 79 A N 1.288 124.103 122.820 -0.008 0.000 2.327 79 A HA 0.639 4.959 4.320 -0.000 0.000 0.283 79 A C -0.116 177.513 177.584 0.075 0.000 1.127 79 A CA -0.132 51.927 52.037 0.036 0.000 0.810 79 A CB 0.052 19.073 19.000 0.035 0.000 1.066 79 A HN 0.587 nan 8.150 nan 0.000 0.492 80 A N 2.321 125.210 122.820 0.114 0.000 2.401 80 A HA 0.835 5.155 4.320 -0.000 0.000 0.310 80 A C -0.457 177.252 177.584 0.208 0.000 1.075 80 A CA -0.556 51.594 52.037 0.187 0.000 0.746 80 A CB 1.033 20.171 19.000 0.230 0.000 1.277 80 A HN 0.833 nan 8.150 nan 0.000 0.425 81 M N 1.247 120.994 119.600 0.245 0.000 2.518 81 M HA 0.465 4.945 4.480 -0.000 0.000 0.300 81 M C -1.427 174.998 176.300 0.208 0.000 1.175 81 M CA -0.415 54.998 55.300 0.188 0.000 0.890 81 M CB 2.401 35.063 32.600 0.103 0.000 1.710 81 M HN 0.791 nan 8.290 nan 0.000 0.453 82 Y N 0.347 120.607 120.300 -0.068 0.000 2.512 82 Y HA 0.770 5.320 4.550 -0.000 0.000 0.348 82 Y C -1.020 174.721 175.900 -0.264 0.000 0.990 82 Y CA -0.308 57.581 58.100 -0.352 0.000 1.033 82 Y CB 2.258 40.400 38.460 -0.529 0.000 1.259 82 Y HN 0.719 nan 8.280 nan 0.000 0.461 83 T N 3.126 116.960 114.554 -1.201 0.000 2.942 83 T HA 0.631 4.981 4.350 -0.000 0.000 0.327 83 T C -0.872 173.261 174.700 -0.945 0.000 1.360 83 T CA 0.130 61.742 62.100 -0.813 0.000 1.055 83 T CB 1.078 69.717 68.868 -0.381 0.000 1.261 83 T HN 0.901 nan 8.240 nan 0.000 0.485 84 A N 1.943 124.484 122.820 -0.465 0.000 2.508 84 A HA 0.777 5.097 4.320 -0.000 0.000 0.257 84 A C 0.995 178.543 177.584 -0.061 0.000 1.226 84 A CA 0.389 52.346 52.037 -0.134 0.000 0.947 84 A CB -0.185 18.900 19.000 0.142 0.000 1.079 84 A HN 1.182 nan 8.150 nan 0.000 0.531 85 A N 0.608 123.346 122.820 -0.136 0.000 2.462 85 A HA 0.392 4.712 4.320 -0.000 0.000 0.243 85 A C -0.211 177.321 177.584 -0.087 0.000 1.076 85 A CA -0.270 51.717 52.037 -0.083 0.000 0.773 85 A CB 0.038 18.985 19.000 -0.087 0.000 1.010 85 A HN 0.399 nan 8.150 nan 0.000 0.493 86 D N 1.860 122.232 120.400 -0.046 0.000 2.525 86 D HA 0.033 4.673 4.640 -0.000 0.000 0.235 86 D C 0.326 176.590 176.300 -0.061 0.000 1.137 86 D CA 0.821 54.796 54.000 -0.042 0.000 0.868 86 D CB 0.454 41.244 40.800 -0.018 0.000 1.180 86 D HN 0.557 nan 8.370 nan 0.000 0.465 87 K N 0.165 120.525 120.400 -0.067 0.000 3.426 87 K HA -0.212 4.108 4.320 -0.000 0.000 0.315 87 K C -0.123 176.427 176.600 -0.084 0.000 1.293 87 K CA 0.724 56.971 56.287 -0.067 0.000 0.955 87 K CB -1.608 30.867 32.500 -0.043 0.000 1.238 87 K HN 0.527 nan 8.250 nan 0.000 0.441 88 L N 2.071 123.223 121.223 -0.119 0.000 2.322 88 L HA 0.357 4.697 4.340 -0.000 0.000 0.279 88 L C -1.796 174.967 176.870 -0.178 0.000 1.036 88 L CA -2.150 52.613 54.840 -0.130 0.000 0.807 88 L CB 1.339 43.315 42.059 -0.139 0.000 1.226 88 L HN -0.191 nan 8.230 nan 0.000 0.433 89 P HA -0.003 nan 4.420 nan 0.000 0.267 89 P C 0.829 177.988 177.300 -0.236 0.000 1.205 89 P CA -0.134 62.881 63.100 -0.142 0.000 0.765 89 P CB 1.308 32.974 31.700 -0.056 0.000 0.828 90 V N 2.084 121.794 119.914 -0.339 0.000 2.287 90 V HA -0.148 3.972 4.120 -0.000 0.000 0.248 90 V C 0.751 176.502 176.094 -0.571 0.000 1.053 90 V CA 1.592 63.526 62.300 -0.609 0.000 1.027 90 V CB -0.864 30.538 31.823 -0.701 0.000 0.646 90 V HN 0.594 nan 8.190 nan 0.000 0.447 91 W N -0.802 120.467 121.300 -0.051 0.000 2.736 91 W HA 0.584 5.244 4.660 -0.000 0.000 0.335 91 W C -0.104 176.438 176.519 0.039 0.000 1.059 91 W CA -0.319 57.058 57.345 0.054 0.000 1.226 91 W CB 1.518 31.045 29.460 0.111 0.000 1.416 91 W HN -0.069 nan 8.180 nan 0.000 0.505 92 T N 0.548 115.291 114.554 0.316 0.000 2.916 92 T HA 0.786 5.136 4.350 -0.000 0.000 0.298 92 T C -1.367 173.470 174.700 0.227 0.000 1.031 92 T CA -0.788 61.439 62.100 0.212 0.000 0.993 92 T CB 0.902 69.844 68.868 0.123 0.000 1.045 92 T HN 0.403 nan 8.240 nan 0.000 0.454 93 L N 2.511 123.861 121.223 0.212 0.000 2.365 93 L HA 0.649 4.989 4.340 -0.000 0.000 0.273 93 L C -0.307 176.647 176.870 0.140 0.000 1.000 93 L CA -0.878 54.078 54.840 0.193 0.000 0.819 93 L CB 2.554 44.786 42.059 0.288 0.000 1.284 93 L HN 0.829 nan 8.230 nan 0.000 0.418 94 T N 3.247 117.832 114.554 0.051 0.000 2.934 94 T HA 0.357 4.707 4.350 -0.000 0.000 0.328 94 T C -2.522 172.119 174.700 -0.098 0.000 1.068 94 T CA -1.080 61.026 62.100 0.011 0.000 1.018 94 T CB 1.420 70.309 68.868 0.035 0.000 1.009 94 T HN 0.332 nan 8.240 nan 0.000 0.471 95 P HA 0.371 nan 4.420 nan 0.000 0.276 95 P C 0.303 177.521 177.300 -0.136 0.000 1.244 95 P CA -0.591 62.308 63.100 -0.334 0.000 0.801 95 P CB 2.128 33.413 31.700 -0.692 0.000 1.006 96 R N 0.480 120.906 120.500 -0.123 0.000 2.006 96 R HA 0.152 4.492 4.340 -0.000 0.000 0.181 96 R C 1.904 178.130 176.300 -0.122 0.000 1.617 96 R CA 0.368 56.418 56.100 -0.084 0.000 1.276 96 R CB -0.402 29.862 30.300 -0.061 0.000 1.107 96 R HN 0.352 nan 8.270 nan 0.000 0.474 97 S N -0.293 115.336 115.700 -0.119 0.000 2.528 97 S HA 0.304 4.774 4.470 -0.000 0.000 0.219 97 S C 0.395 174.956 174.600 -0.065 0.000 0.985 97 S CA 0.416 58.512 58.200 -0.174 0.000 0.914 97 S CB 1.009 64.138 63.200 -0.118 0.000 0.776 97 S HN 0.697 nan 8.310 nan 0.000 0.526 98 G N 0.257 109.055 108.800 -0.003 0.000 2.356 98 G HA2 0.349 4.309 3.960 -0.000 0.000 0.288 98 G HA3 0.349 4.309 3.960 -0.000 0.000 0.288 98 G C -1.518 173.368 174.900 -0.023 0.000 1.302 98 G CA -1.097 44.103 45.100 0.167 0.000 0.887 98 G HN 0.082 nan 8.290 nan 0.000 0.521 99 F N 1.369 121.424 119.950 0.176 0.000 2.411 99 F HA 0.633 5.160 4.527 -0.000 0.000 0.324 99 F C -1.483 174.383 175.800 0.109 0.000 1.086 99 F CA -1.971 56.105 58.000 0.126 0.000 1.028 99 F CB 1.258 40.325 39.000 0.111 0.000 1.284 99 F HN 0.173 nan 8.300 nan 0.000 0.501 100 P HA 0.148 nan 4.420 nan 0.000 0.271 100 P C -0.632 176.763 177.300 0.158 0.000 1.216 100 P CA -0.097 63.107 63.100 0.172 0.000 0.771 100 P CB 0.789 32.557 31.700 0.114 0.000 0.864 101 T N -0.846 113.793 114.554 0.141 0.000 2.910 101 T HA 0.407 4.757 4.350 -0.000 0.000 0.287 101 T C 1.440 176.176 174.700 0.061 0.000 1.050 101 T CA -0.912 61.260 62.100 0.120 0.000 1.011 101 T CB 0.608 69.619 68.868 0.238 0.000 1.195 101 T HN 0.102 nan 8.240 nan 0.000 0.540 102 L N 0.231 121.469 121.223 0.025 0.000 2.046 102 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 102 L C 2.707 179.560 176.870 -0.029 0.000 1.077 102 L CA 1.004 55.846 54.840 0.003 0.000 0.747 102 L CB -0.607 41.450 42.059 -0.003 0.000 0.896 102 L HN 0.598 nan 8.230 nan 0.000 0.432 103 L N -0.022 121.145 121.223 -0.093 0.000 1.989 103 L HA -0.242 4.098 4.340 -0.000 0.000 0.211 103 L C 2.789 179.536 176.870 -0.205 0.000 1.071 103 L CA 2.471 57.164 54.840 -0.244 0.000 0.749 103 L CB -0.486 41.183 42.059 -0.649 0.000 0.890 103 L HN 0.520 nan 8.230 nan 0.000 0.431 104 T N -5.256 109.222 114.554 -0.126 0.000 3.023 104 T HA -0.042 4.308 4.350 -0.000 0.000 0.266 104 T C 1.840 176.495 174.700 -0.074 0.000 1.093 104 T CA 1.031 63.082 62.100 -0.081 0.000 1.129 104 T CB 0.007 68.934 68.868 0.099 0.000 0.899 104 T HN 0.224 nan 8.240 nan 0.000 0.491 105 S N 1.270 116.936 115.700 -0.058 0.000 2.395 105 S HA 0.156 4.626 4.470 -0.000 0.000 0.225 105 S C 1.890 176.396 174.600 -0.157 0.000 1.027 105 S CA 0.459 58.614 58.200 -0.075 0.000 0.965 105 S CB -0.216 62.963 63.200 -0.035 0.000 0.812 105 S HN 0.343 nan 8.310 nan 0.000 0.482 106 I N 1.945 122.411 120.570 -0.174 0.000 2.286 106 I HA -0.027 4.143 4.170 -0.000 0.000 0.245 106 I C 2.650 178.523 176.117 -0.406 0.000 1.104 106 I CA 1.140 62.285 61.300 -0.259 0.000 1.397 106 I CB -1.999 35.944 38.000 -0.096 0.000 1.072 106 I HN 0.330 nan 8.210 nan 0.000 0.417 107 G N 0.806 109.214 108.800 -0.653 0.000 2.432 107 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.219 107 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.219 107 G C 1.751 176.369 174.900 -0.469 0.000 1.135 107 G CA 0.819 45.183 45.100 -1.228 0.000 0.767 107 G HN 0.476 nan 8.290 nan 0.000 0.550 108 A N 0.350 123.015 122.820 -0.258 0.000 2.178 108 A HA 0.131 4.451 4.320 -0.000 0.000 0.218 108 A C 2.284 179.757 177.584 -0.184 0.000 1.157 108 A CA 1.289 53.237 52.037 -0.148 0.000 0.689 108 A CB -0.313 18.627 19.000 -0.099 0.000 0.787 108 A HN 0.436 nan 8.150 nan 0.000 0.465 109 M N -1.932 117.499 119.600 -0.282 0.000 2.541 109 M HA 0.130 4.610 4.480 -0.000 0.000 0.252 109 M C -0.366 175.621 176.300 -0.521 0.000 1.125 109 M CA 0.517 55.563 55.300 -0.422 0.000 1.091 109 M CB 0.058 32.282 32.600 -0.627 0.000 1.420 109 M HN 0.422 nan 8.290 nan 0.000 0.486 110 Y N -1.469 118.712 120.300 -0.197 0.000 2.621 110 Y HA 0.564 5.114 4.550 -0.000 0.000 0.334 110 Y C 0.915 176.763 175.900 -0.087 0.000 1.074 110 Y CA -0.813 57.243 58.100 -0.073 0.000 1.149 110 Y CB 0.991 39.443 38.460 -0.013 0.000 1.302 110 Y HN -0.152 nan 8.280 nan 0.000 0.501 111 A N 0.524 123.373 122.820 0.047 0.000 1.956 111 A HA 0.305 4.625 4.320 -0.000 0.000 0.212 111 A C -0.183 177.144 177.584 -0.429 0.000 1.188 111 A CA 0.727 52.520 52.037 -0.407 0.000 0.675 111 A CB -0.125 18.288 19.000 -0.978 0.000 0.845 111 A HN 0.556 nan 8.150 nan 0.000 0.455 112 F N -2.116 118.015 119.950 0.303 0.000 2.631 112 F HA 0.647 5.174 4.527 -0.000 0.000 0.328 112 F C -0.307 175.728 175.800 0.392 0.000 1.067 112 F CA -1.136 57.018 58.000 0.255 0.000 0.969 112 F CB 1.482 40.548 39.000 0.109 0.000 1.332 112 F HN 0.288 nan 8.300 nan 0.000 0.490 113 Y N -0.751 119.747 120.300 0.330 0.000 2.689 113 Y HA 0.842 5.392 4.550 -0.000 0.000 0.333 113 Y C -1.588 174.141 175.900 -0.285 0.000 1.208 113 Y CA -1.960 56.089 58.100 -0.085 0.000 1.055 113 Y CB 1.627 40.053 38.460 -0.057 0.000 1.304 113 Y HN 0.700 nan 8.280 nan 0.000 0.455 114 R N 1.404 121.539 120.500 -0.608 0.000 2.663 114 R HA 0.816 5.156 4.340 -0.000 0.000 0.267 114 R C -0.562 175.082 176.300 -1.094 0.000 1.038 114 R CA -0.702 54.819 56.100 -0.965 0.000 0.886 114 R CB 1.701 31.598 30.300 -0.673 0.000 1.249 114 R HN 2.014 nan 8.270 nan 0.000 0.463 115 G N 0.023 107.948 108.800 -1.460 0.000 2.479 115 G HA2 0.285 4.245 3.960 -0.000 0.000 0.686 115 G HA3 0.285 4.245 3.960 -0.000 0.000 0.686 115 G C -0.393 174.622 174.900 0.192 0.000 1.295 115 G CA -0.543 44.272 45.100 -0.475 0.000 0.922 115 G HN 0.901 nan 8.290 nan 0.000 0.582 116 G N -1.029 107.967 108.800 0.327 0.000 2.547 116 G HA2 0.901 4.861 3.960 -0.000 0.000 0.291 116 G HA3 0.901 4.861 3.960 -0.000 0.000 0.291 116 G C 0.350 175.445 174.900 0.324 0.000 1.211 116 G CA -0.139 45.222 45.100 0.434 0.000 0.950 116 G HN 1.771 nan 8.290 nan 0.000 0.504 117 I N -3.317 117.348 120.570 0.159 0.000 3.145 117 I HA 0.812 4.982 4.170 -0.000 0.000 0.313 117 I C -0.805 175.299 176.117 -0.021 0.000 1.122 117 I CA -1.518 59.743 61.300 -0.064 0.000 0.987 117 I CB 2.464 40.343 38.000 -0.201 0.000 1.236 117 I HN 0.353 nan 8.210 nan 0.000 0.453 118 R N 1.503 121.962 120.500 -0.067 0.000 2.803 118 R HA 0.770 5.110 4.340 -0.000 0.000 0.276 118 R C -1.583 174.712 176.300 -0.008 0.000 0.978 118 R CA -0.878 55.202 56.100 -0.033 0.000 0.939 118 R CB 2.573 32.832 30.300 -0.069 0.000 1.179 118 R HN 0.583 nan 8.270 nan 0.000 0.472 119 L N 1.244 122.440 121.223 -0.044 0.000 2.381 119 L HA 0.550 4.890 4.340 -0.000 0.000 0.268 119 L C -1.411 175.403 176.870 -0.093 0.000 0.997 119 L CA -0.454 54.332 54.840 -0.090 0.000 0.818 119 L CB 1.667 43.547 42.059 -0.298 0.000 1.310 119 L HN 0.375 nan 8.230 nan 0.000 0.416 120 K N 6.166 126.530 120.400 -0.060 0.000 2.378 120 K HA 0.619 4.939 4.320 -0.000 0.000 0.252 120 K C -1.394 175.305 176.600 0.166 0.000 0.931 120 K CA -0.306 55.990 56.287 0.016 0.000 0.794 120 K CB 2.405 34.860 32.500 -0.075 0.000 1.181 120 K HN 0.610 nan 8.250 nan 0.000 0.425 121 I N 1.823 122.514 120.570 0.202 0.000 2.499 121 I HA 0.288 4.458 4.170 -0.000 0.000 0.288 121 I C -0.518 175.744 176.117 0.241 0.000 1.048 121 I CA -1.240 60.188 61.300 0.212 0.000 1.062 121 I CB 2.193 40.308 38.000 0.193 0.000 1.238 121 I HN 0.035 nan 8.210 nan 0.000 0.426 122 V N 8.139 128.053 119.914 -0.000 0.000 2.435 122 V HA 0.440 4.560 4.120 -0.000 0.000 0.290 122 V C -2.075 173.885 176.094 -0.225 0.000 1.030 122 V CA -1.635 60.606 62.300 -0.098 0.000 0.881 122 V CB 2.119 33.775 31.823 -0.280 0.000 0.983 122 V HN 0.549 nan 8.190 nan 0.000 0.445 123 P HA 0.243 nan 4.420 nan 0.000 0.288 123 P C 0.638 177.930 177.300 -0.013 0.000 1.267 123 P CA -0.207 62.560 63.100 -0.555 0.000 0.815 123 P CB 1.893 32.666 31.700 -1.544 0.000 0.989 124 G N 2.106 110.949 108.800 0.072 0.000 2.421 124 G HA2 0.038 3.998 3.960 -0.000 0.000 0.217 124 G HA3 0.038 3.998 3.960 -0.000 0.000 0.217 124 G C 0.093 174.837 174.900 -0.260 0.000 1.143 124 G CA 0.531 45.551 45.100 -0.134 0.000 0.784 124 G HN 0.456 nan 8.290 nan 0.000 0.541 125 V N 0.171 119.967 119.914 -0.196 0.000 2.668 125 V HA 0.651 4.771 4.120 -0.000 0.000 0.304 125 V C -0.542 175.475 176.094 -0.128 0.000 1.071 125 V CA -0.936 61.264 62.300 -0.168 0.000 0.894 125 V CB 1.780 33.525 31.823 -0.129 0.000 1.008 125 V HN 0.321 nan 8.190 nan 0.000 0.425 126 A N 2.862 125.640 122.820 -0.070 0.000 2.621 126 A HA 0.500 4.820 4.320 -0.000 0.000 0.329 126 A C -0.152 177.464 177.584 0.054 0.000 1.458 126 A CA -0.241 51.815 52.037 0.031 0.000 1.052 126 A CB -0.192 18.853 19.000 0.076 0.000 1.142 126 A HN 0.843 nan 8.150 nan 0.000 0.523 127 D N 1.967 122.414 120.400 0.078 0.000 2.344 127 D HA 0.044 4.684 4.640 -0.000 0.000 0.253 127 D C 1.323 177.666 176.300 0.071 0.000 1.255 127 D CA 0.070 54.105 54.000 0.059 0.000 0.894 127 D CB 0.769 41.606 40.800 0.061 0.000 1.067 127 D HN 0.545 nan 8.370 nan 0.000 0.492 128 Q N 4.369 124.199 119.800 0.049 0.000 2.077 128 Q HA -0.131 4.209 4.340 -0.000 0.000 0.206 128 Q C -0.964 175.062 176.000 0.043 0.000 0.989 128 Q CA 1.735 57.566 55.803 0.047 0.000 0.853 128 Q CB -0.908 27.850 28.738 0.032 0.000 0.907 128 Q HN 0.450 nan 8.270 nan 0.000 0.418 129 P HA -0.057 nan 4.420 nan 0.000 0.218 129 P C -0.339 176.982 177.300 0.035 0.000 1.149 129 P CA 1.519 64.636 63.100 0.029 0.000 0.817 129 P CB 0.079 31.793 31.700 0.023 0.000 0.785 130 K N -0.691 119.738 120.400 0.049 0.000 2.842 130 K HA 0.196 4.516 4.320 -0.000 0.000 0.176 130 K C -2.189 174.465 176.600 0.091 0.000 1.080 130 K CA -1.069 55.253 56.287 0.059 0.000 0.954 130 K CB 1.531 34.066 32.500 0.058 0.000 1.203 130 K HN 0.085 nan 8.250 nan 0.000 0.611 131 P HA -0.015 nan 4.420 nan 0.000 0.245 131 P C 0.084 177.439 177.300 0.091 0.000 1.206 131 P CA 0.135 63.313 63.100 0.130 0.000 0.781 131 P CB 0.471 32.232 31.700 0.102 0.000 0.994 132 L N 0.353 121.601 121.223 0.041 0.000 2.436 132 L HA 0.277 4.617 4.340 -0.000 0.000 0.265 132 L C 0.299 177.124 176.870 -0.075 0.000 1.168 132 L CA -0.705 54.122 54.840 -0.022 0.000 0.815 132 L CB 0.966 43.047 42.059 0.036 0.000 1.109 132 L HN -0.268 nan 8.230 nan 0.000 0.462 133 V N 0.358 120.142 119.914 -0.217 0.000 2.656 133 V HA 0.436 4.556 4.120 -0.000 0.000 0.307 133 V C -0.468 175.562 176.094 -0.106 0.000 1.051 133 V CA -0.782 61.379 62.300 -0.233 0.000 0.893 133 V CB 1.738 33.241 31.823 -0.532 0.000 0.999 133 V HN 0.782 nan 8.190 nan 0.000 0.426 134 E N 2.629 122.794 120.200 -0.059 0.000 2.187 134 E HA 0.690 5.040 4.350 -0.000 0.000 0.268 134 E C -1.886 174.604 176.600 -0.184 0.000 0.896 134 E CA -0.575 55.705 56.400 -0.200 0.000 0.766 134 E CB 2.310 31.973 29.700 -0.062 0.000 1.142 134 E HN 0.529 nan 8.360 nan 0.000 0.408 135 V N 3.093 122.852 119.914 -0.258 0.000 2.409 135 V HA 0.659 4.779 4.120 -0.000 0.000 0.291 135 V C -0.337 175.688 176.094 -0.115 0.000 1.020 135 V CA -0.544 61.662 62.300 -0.158 0.000 0.848 135 V CB 1.132 32.832 31.823 -0.205 0.000 0.990 135 V HN 0.775 nan 8.190 nan 0.000 0.430 136 A N 4.587 127.411 122.820 0.006 0.000 2.355 136 A HA 0.858 5.178 4.320 -0.000 0.000 0.324 136 A C -0.931 176.766 177.584 0.189 0.000 1.117 136 A CA -0.729 51.347 52.037 0.065 0.000 0.785 136 A CB 1.394 20.442 19.000 0.080 0.000 1.254 136 A HN 0.761 nan 8.150 nan 0.000 0.453 137 L N 1.556 122.884 121.223 0.174 0.000 2.410 137 L HA 0.426 4.766 4.340 -0.000 0.000 0.273 137 L C -0.827 176.173 176.870 0.217 0.000 1.152 137 L CA 0.433 55.402 54.840 0.216 0.000 0.855 137 L CB -0.079 42.089 42.059 0.182 0.000 1.129 137 L HN 0.547 nan 8.230 nan 0.000 0.463 138 F N 3.305 123.281 119.950 0.043 0.000 2.449 138 F HA 0.405 4.932 4.527 -0.000 0.000 0.342 138 F C 0.742 176.523 175.800 -0.033 0.000 1.127 138 F CA -0.155 57.829 58.000 -0.027 0.000 0.975 138 F CB 1.469 40.434 39.000 -0.058 0.000 1.146 138 F HN 0.627 nan 8.300 nan 0.000 0.444 139 T N 1.977 116.246 114.554 -0.474 0.000 3.091 139 T HA 0.213 4.563 4.350 -0.000 0.000 0.277 139 T C 0.520 174.996 174.700 -0.373 0.000 0.996 139 T CA -0.343 61.579 62.100 -0.297 0.000 0.897 139 T CB -0.118 68.645 68.868 -0.175 0.000 1.109 139 T HN 0.358 nan 8.240 nan 0.000 0.534 140 M N 2.440 121.600 119.600 -0.733 0.000 2.286 140 M HA 0.083 4.563 4.480 -0.000 0.000 0.365 140 M C 1.314 177.541 176.300 -0.122 0.000 1.443 140 M CA 0.463 55.518 55.300 -0.408 0.000 0.951 140 M CB -0.182 32.111 32.600 -0.511 0.000 1.961 140 M HN 0.350 nan 8.290 nan 0.000 0.468 141 Q N 1.278 121.051 119.800 -0.045 0.000 2.224 141 Q HA -0.183 4.157 4.340 -0.000 0.000 0.203 141 Q C 0.955 176.992 176.000 0.061 0.000 0.970 141 Q CA 1.234 57.042 55.803 0.009 0.000 0.865 141 Q CB 0.078 28.816 28.738 0.002 0.000 0.922 141 Q HN 0.655 nan 8.270 nan 0.000 0.445 142 D N 0.081 120.540 120.400 0.097 0.000 2.183 142 D HA -0.075 4.565 4.640 -0.000 0.000 0.203 142 D C 0.387 176.793 176.300 0.176 0.000 0.969 142 D CA 0.553 54.636 54.000 0.139 0.000 0.842 142 D CB 0.175 41.082 40.800 0.179 0.000 0.957 142 D HN 0.006 nan 8.370 nan 0.000 0.484 143 Q N 0.379 120.317 119.800 0.229 0.000 2.300 143 Q HA 0.267 4.607 4.340 -0.000 0.000 0.280 143 Q C 0.333 176.428 176.000 0.158 0.000 1.033 143 Q CA 0.084 56.035 55.803 0.246 0.000 0.903 143 Q CB 0.950 29.898 28.738 0.352 0.000 1.195 143 Q HN 0.142 nan 8.270 nan 0.000 0.386 144 G N 1.721 110.583 108.800 0.104 0.000 2.483 144 G HA2 0.007 3.967 3.960 -0.000 0.000 0.248 144 G HA3 0.007 3.967 3.960 -0.000 0.000 0.248 144 G C -0.681 174.252 174.900 0.054 0.000 1.248 144 G CA -0.340 44.800 45.100 0.067 0.000 0.838 144 G HN 0.673 nan 8.290 nan 0.000 0.566 145 Y N 2.483 122.759 120.300 -0.040 0.000 2.734 145 Y HA 0.345 4.895 4.550 -0.000 0.000 0.353 145 Y C 0.815 176.639 175.900 -0.126 0.000 1.244 145 Y CA -0.275 57.784 58.100 -0.069 0.000 1.950 145 Y CB -0.863 37.563 38.460 -0.056 0.000 2.028 145 Y HN 0.457 nan 8.280 nan 0.000 0.421 146 I N -1.964 118.481 120.570 -0.209 0.000 3.191 146 I HA 0.495 4.665 4.170 -0.000 0.000 0.313 146 I C -0.876 175.062 176.117 -0.299 0.000 1.193 146 I CA -1.474 59.685 61.300 -0.235 0.000 0.968 146 I CB 1.957 39.865 38.000 -0.153 0.000 1.262 146 I HN -0.174 nan 8.210 nan 0.000 0.456 147 I N 2.378 122.768 120.570 -0.300 0.000 2.556 147 I HA 0.316 4.486 4.170 -0.000 0.000 0.284 147 I C 0.021 176.066 176.117 -0.120 0.000 1.114 147 I CA 0.215 61.363 61.300 -0.254 0.000 1.418 147 I CB 0.612 38.450 38.000 -0.270 0.000 1.394 147 I HN 0.566 nan 8.210 nan 0.000 0.552 148 K N 4.971 125.324 120.400 -0.079 0.000 2.557 148 K HA 0.599 4.919 4.320 -0.000 0.000 0.261 148 K C -1.308 175.292 176.600 -0.000 0.000 0.932 148 K CA -0.686 55.584 56.287 -0.028 0.000 0.829 148 K CB 1.973 34.453 32.500 -0.033 0.000 1.358 148 K HN 0.642 nan 8.250 nan 0.000 0.430 149 A N 2.759 125.599 122.820 0.033 0.000 2.462 149 A HA 0.099 4.419 4.320 -0.000 0.000 0.243 149 A C -0.015 177.597 177.584 0.046 0.000 1.076 149 A CA -0.151 51.913 52.037 0.046 0.000 0.773 149 A CB 0.013 19.046 19.000 0.053 0.000 1.010 149 A HN 0.840 nan 8.150 nan 0.000 0.493 150 N N 1.527 120.256 118.700 0.047 0.000 2.452 150 N HA -0.004 4.736 4.740 -0.000 0.000 0.266 150 N C -0.225 175.359 175.510 0.123 0.000 1.175 150 N CA 0.211 53.310 53.050 0.083 0.000 0.945 150 N CB 0.489 39.015 38.487 0.064 0.000 1.063 150 N HN 0.729 nan 8.380 nan 0.000 0.472 151 D N 2.920 123.424 120.400 0.174 0.000 2.469 151 D HA -0.044 4.596 4.640 -0.000 0.000 0.213 151 D C -0.394 175.961 176.300 0.093 0.000 1.135 151 D CA -0.123 53.933 54.000 0.093 0.000 0.834 151 D CB -0.099 40.712 40.800 0.018 0.000 1.009 151 D HN 0.345 nan 8.370 nan 0.000 0.507 152 Y N 2.019 122.381 120.300 0.104 0.000 2.359 152 Y HA 0.255 4.805 4.550 -0.000 0.000 0.330 152 Y C 1.596 177.571 175.900 0.125 0.000 1.143 152 Y CA 0.129 58.315 58.100 0.143 0.000 1.318 152 Y CB 1.597 40.208 38.460 0.251 0.000 1.234 152 Y HN -0.023 nan 8.280 nan 0.000 0.522 153 S N -1.664 114.178 115.700 0.235 0.000 2.952 153 S HA 0.084 4.554 4.470 -0.000 0.000 0.251 153 S C 0.435 175.133 174.600 0.164 0.000 1.021 153 S CA 0.170 58.472 58.200 0.170 0.000 1.067 153 S CB -0.274 62.986 63.200 0.099 0.000 1.002 153 S HN 0.721 nan 8.310 nan 0.000 0.574 154 T N -1.152 113.539 114.554 0.228 0.000 3.399 154 T HA 0.184 4.534 4.350 -0.000 0.000 0.305 154 T C -0.170 174.703 174.700 0.289 0.000 0.983 154 T CA -0.224 61.994 62.100 0.196 0.000 0.967 154 T CB -0.269 68.680 68.868 0.134 0.000 1.186 154 T HN 0.397 nan 8.240 nan 0.000 0.504 155 D N 2.335 122.919 120.400 0.306 0.000 2.896 155 D HA 0.139 4.779 4.640 -0.000 0.000 0.240 155 D C 0.514 176.977 176.300 0.272 0.000 1.193 155 D CA -0.777 53.378 54.000 0.258 0.000 0.983 155 D CB -0.609 40.284 40.800 0.156 0.000 1.074 155 D HN 0.656 nan 8.370 nan 0.000 0.496 156 F N -0.838 119.149 119.950 0.061 0.000 2.532 156 F HA 0.182 4.709 4.527 -0.000 0.000 0.323 156 F C 1.080 176.905 175.800 0.041 0.000 1.234 156 F CA -1.261 56.772 58.000 0.055 0.000 1.323 156 F CB 0.314 39.343 39.000 0.049 0.000 1.183 156 F HN 0.182 nan 8.300 nan 0.000 0.589 157 C N 2.075 121.238 119.300 -0.228 0.000 4.165 157 C HA -0.186 4.274 4.460 -0.000 0.000 0.299 157 C C 0.740 175.600 174.990 -0.218 0.000 1.445 157 C CA 0.433 59.263 59.018 -0.314 0.000 2.029 157 C CB -3.535 23.839 27.740 -0.611 0.000 1.288 157 C HN 1.015 nan 8.230 nan 0.000 0.752 158 S N -0.625 115.020 115.700 -0.091 0.000 2.645 158 S HA 0.544 5.014 4.470 -0.000 0.000 0.266 158 S C 0.116 174.717 174.600 0.000 0.000 1.258 158 S CA -0.030 58.145 58.200 -0.043 0.000 0.990 158 S CB 1.458 64.666 63.200 0.014 0.000 0.967 158 S HN 0.806 nan 8.310 nan 0.000 0.556 159 S N 1.689 117.402 115.700 0.022 0.000 2.448 159 S HA 0.299 4.769 4.470 -0.000 0.000 0.279 159 S C -0.789 173.822 174.600 0.019 0.000 1.195 159 S CA -0.718 57.506 58.200 0.040 0.000 1.051 159 S CB -1.083 62.165 63.200 0.079 0.000 0.948 159 S HN 0.648 nan 8.310 nan 0.000 0.493 160 N N 3.601 122.295 118.700 -0.010 0.000 2.272 160 N HA 0.591 5.331 4.740 -0.000 0.000 0.305 160 N C -0.786 174.575 175.510 -0.248 0.000 1.103 160 N CA -0.626 52.335 53.050 -0.148 0.000 0.791 160 N CB 1.618 40.016 38.487 -0.149 0.000 1.356 160 N HN 0.663 nan 8.380 nan 0.000 0.486 161 I N -1.921 118.386 120.570 -0.438 0.000 2.689 161 I HA 0.618 4.788 4.170 -0.000 0.000 0.299 161 I C -1.499 174.199 176.117 -0.698 0.000 1.059 161 I CA -0.780 60.302 61.300 -0.362 0.000 1.055 161 I CB 1.407 39.301 38.000 -0.176 0.000 1.243 161 I HN 0.303 nan 8.210 nan 0.000 0.425 162 Y N 2.257 122.531 120.300 -0.044 0.000 2.425 162 Y HA 0.775 5.325 4.550 -0.000 0.000 0.344 162 Y C -0.150 175.691 175.900 -0.098 0.000 0.969 162 Y CA -0.594 57.463 58.100 -0.073 0.000 1.052 162 Y CB 2.072 40.501 38.460 -0.052 0.000 1.215 162 Y HN 0.689 nan 8.280 nan 0.000 0.451 163 E N 1.423 121.592 120.200 -0.052 0.000 2.369 163 E HA 0.383 4.733 4.350 -0.000 0.000 0.270 163 E C -1.632 174.857 176.600 -0.184 0.000 0.909 163 E CA -0.852 55.478 56.400 -0.117 0.000 0.775 163 E CB 1.399 30.992 29.700 -0.179 0.000 1.270 163 E HN 0.504 nan 8.360 nan 0.000 0.445 164 N N 3.333 121.956 118.700 -0.129 0.000 2.443 164 N HA 0.187 4.927 4.740 -0.000 0.000 0.269 164 N C -0.205 175.302 175.510 -0.005 0.000 0.985 164 N CA -0.209 52.791 53.050 -0.083 0.000 0.921 164 N CB 0.361 38.847 38.487 -0.002 0.000 1.195 164 N HN 0.576 nan 8.380 nan 0.000 0.492 165 F N 1.722 121.707 119.950 0.058 0.000 2.365 165 F HA -0.104 4.423 4.527 -0.000 0.000 0.300 165 F C 1.983 177.819 175.800 0.060 0.000 1.090 165 F CA 0.373 58.411 58.000 0.062 0.000 1.408 165 F CB 0.537 39.578 39.000 0.068 0.000 1.060 165 F HN 0.341 nan 8.300 nan 0.000 0.534 166 V N -0.515 119.534 119.914 0.225 0.000 2.426 166 V HA -0.185 3.935 4.120 -0.000 0.000 0.242 166 V C 2.434 178.592 176.094 0.107 0.000 1.036 166 V CA 2.105 64.492 62.300 0.145 0.000 1.044 166 V CB -0.620 31.268 31.823 0.107 0.000 0.688 166 V HN 0.430 nan 8.190 nan 0.000 0.462 167 T N -2.173 112.432 114.554 0.085 0.000 3.023 167 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 167 T C 1.619 176.358 174.700 0.065 0.000 1.093 167 T CA 1.569 63.706 62.100 0.062 0.000 1.129 167 T CB 0.215 69.109 68.868 0.042 0.000 0.899 167 T HN 0.446 nan 8.240 nan 0.000 0.491 168 K N 0.003 120.455 120.400 0.086 0.000 2.431 168 K HA 0.465 4.785 4.320 -0.000 0.000 0.213 168 K C 1.723 178.399 176.600 0.126 0.000 1.258 168 K CA 0.779 57.117 56.287 0.084 0.000 0.845 168 K CB 0.118 32.656 32.500 0.063 0.000 1.498 168 K HN 0.343 nan 8.250 nan 0.000 0.451 169 G N 0.658 109.582 108.800 0.207 0.000 2.391 169 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.204 169 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.204 169 G C 0.020 175.123 174.900 0.338 0.000 1.012 169 G CA 0.055 45.312 45.100 0.263 0.000 0.651 169 G HN 0.250 nan 8.290 nan 0.000 0.494 170 I N 1.410 122.144 120.570 0.273 0.000 2.569 170 I HA 0.643 4.813 4.170 -0.000 0.000 0.290 170 I C 0.242 176.477 176.117 0.197 0.000 1.088 170 I CA -0.815 60.651 61.300 0.277 0.000 1.047 170 I CB 2.190 40.299 38.000 0.182 0.000 1.237 170 I HN 0.330 nan 8.210 nan 0.000 0.421 171 A N 5.638 128.584 122.820 0.209 0.000 2.331 171 A HA 0.604 4.924 4.320 -0.000 0.000 0.283 171 A C -0.414 177.180 177.584 0.018 0.000 1.142 171 A CA -0.269 51.788 52.037 0.033 0.000 0.812 171 A CB 0.428 19.400 19.000 -0.046 0.000 1.074 171 A HN 0.754 nan 8.150 nan 0.000 0.497 172 E N 1.235 121.419 120.200 -0.026 0.000 2.218 172 E HA 0.530 4.880 4.350 -0.000 0.000 0.263 172 E C -1.392 175.171 176.600 -0.063 0.000 0.879 172 E CA -0.557 55.820 56.400 -0.038 0.000 0.762 172 E CB 2.190 31.875 29.700 -0.025 0.000 1.166 172 E HN 0.392 nan 8.360 nan 0.000 0.415 173 V N 2.346 122.212 119.914 -0.080 0.000 2.914 173 V HA 0.381 4.501 4.120 -0.000 0.000 0.314 173 V C -0.601 175.467 176.094 -0.043 0.000 1.084 173 V CA -0.883 61.368 62.300 -0.080 0.000 0.963 173 V CB 2.145 33.877 31.823 -0.151 0.000 1.025 173 V HN 0.636 nan 8.190 nan 0.000 0.432 174 Q N 1.079 120.871 119.800 -0.014 0.000 2.340 174 Q HA 0.625 4.965 4.340 -0.000 0.000 0.268 174 Q C -1.272 174.757 176.000 0.048 0.000 1.031 174 Q CA -0.408 55.402 55.803 0.012 0.000 0.804 174 Q CB 2.179 30.917 28.738 -0.001 0.000 1.286 174 Q HN 0.839 nan 8.270 nan 0.000 0.448 175 T N 5.821 120.432 114.554 0.095 0.000 2.792 175 T HA 0.477 4.827 4.350 -0.000 0.000 0.280 175 T C -2.520 172.247 174.700 0.112 0.000 0.990 175 T CA -1.223 60.958 62.100 0.136 0.000 0.960 175 T CB 1.327 70.338 68.868 0.238 0.000 0.939 175 T HN 0.505 nan 8.240 nan 0.000 0.439 176 P HA 0.067 nan 4.420 nan 0.000 0.274 176 P C 0.292 177.693 177.300 0.168 0.000 1.237 176 P CA -0.524 62.517 63.100 -0.099 0.000 0.793 176 P CB 0.945 32.280 31.700 -0.608 0.000 0.977 177 Y N 2.527 122.886 120.300 0.098 0.000 2.128 177 Y HA -0.217 4.333 4.550 -0.000 0.000 0.284 177 Y C 1.095 177.067 175.900 0.120 0.000 1.154 177 Y CA 0.966 59.147 58.100 0.135 0.000 1.149 177 Y CB -1.429 37.081 38.460 0.082 0.000 0.976 177 Y HN 0.372 nan 8.280 nan 0.000 0.505 178 Y N 0.772 121.054 120.300 -0.030 0.000 3.001 178 Y HA -0.272 4.278 4.550 -0.000 0.000 0.207 178 Y C 0.635 176.314 175.900 -0.368 0.000 1.231 178 Y CA 0.106 58.117 58.100 -0.148 0.000 1.024 178 Y CB -1.278 37.163 38.460 -0.030 0.000 1.267 178 Y HN 0.154 nan 8.280 nan 0.000 0.501 179 S N 0.036 115.424 115.700 -0.521 0.000 2.593 179 S HA 0.482 4.952 4.470 -0.000 0.000 0.297 179 S C 0.890 175.242 174.600 -0.413 0.000 1.112 179 S CA -0.916 56.872 58.200 -0.688 0.000 1.043 179 S CB 1.557 63.851 63.200 -1.510 0.000 1.054 179 S HN 0.453 nan 8.310 nan 0.000 0.516 180 R N 1.093 121.404 120.500 -0.314 0.000 2.299 180 R HA 0.138 4.478 4.340 -0.000 0.000 0.197 180 R C 0.475 176.662 176.300 -0.188 0.000 0.971 180 R CA 0.542 56.514 56.100 -0.213 0.000 1.030 180 R CB -0.065 30.133 30.300 -0.169 0.000 0.932 180 R HN 0.577 nan 8.270 nan 0.000 0.477 181 V N -1.724 118.053 119.914 -0.227 0.000 3.141 181 V HA 0.281 4.401 4.120 -0.000 0.000 0.312 181 V C -0.023 175.999 176.094 -0.120 0.000 1.157 181 V CA -1.133 61.073 62.300 -0.157 0.000 1.041 181 V CB 1.966 33.704 31.823 -0.141 0.000 1.071 181 V HN 0.071 nan 8.190 nan 0.000 0.441 182 N N -0.653 118.015 118.700 -0.053 0.000 2.280 182 N HA 0.165 4.905 4.740 -0.000 0.000 0.192 182 N C 0.110 175.626 175.510 0.011 0.000 1.109 182 N CA 0.195 53.268 53.050 0.038 0.000 0.855 182 N CB 0.455 38.938 38.487 -0.007 0.000 0.974 182 N HN 0.758 nan 8.380 nan 0.000 0.482 183 T N 0.029 114.540 114.554 -0.073 0.000 3.050 183 T HA 0.396 4.746 4.350 -0.000 0.000 0.310 183 T C -0.946 173.658 174.700 -0.159 0.000 0.978 183 T CA -0.590 61.409 62.100 -0.168 0.000 1.013 183 T CB 1.425 70.093 68.868 -0.333 0.000 1.000 183 T HN -0.000 nan 8.240 nan 0.000 0.447 184 S N 1.598 117.139 115.700 -0.265 0.000 2.687 184 S HA 0.679 5.149 4.470 -0.000 0.000 0.283 184 S C 0.050 174.563 174.600 -0.144 0.000 1.170 184 S CA -0.780 57.180 58.200 -0.399 0.000 1.008 184 S CB 1.289 63.883 63.200 -1.010 0.000 1.026 184 S HN 0.496 nan 8.310 nan 0.000 0.541 185 V N 2.388 122.310 119.914 0.013 0.000 2.370 185 V HA 0.263 4.383 4.120 -0.000 0.000 0.283 185 V C -0.108 176.197 176.094 0.352 0.000 1.023 185 V CA -0.733 61.685 62.300 0.196 0.000 0.857 185 V CB 1.418 33.311 31.823 0.117 0.000 0.985 185 V HN 0.685 nan 8.190 nan 0.000 0.443 186 V N 4.490 124.677 119.914 0.454 0.000 2.540 186 V HA 0.032 4.152 4.120 -0.000 0.000 0.297 186 V C 1.141 177.410 176.094 0.292 0.000 1.024 186 V CA 0.540 63.170 62.300 0.550 0.000 1.105 186 V CB 0.760 32.841 31.823 0.431 0.000 0.938 186 V HN 1.179 nan 8.190 nan 0.000 0.482 187 S N 2.454 118.324 115.700 0.282 0.000 3.559 187 S HA -0.193 4.277 4.470 -0.000 0.000 0.369 187 S C 0.646 175.300 174.600 0.090 0.000 0.987 187 S CA 0.368 58.661 58.200 0.156 0.000 1.187 187 S CB -0.963 62.318 63.200 0.135 0.000 0.914 187 S HN 1.509 nan 8.310 nan 0.000 0.480 188 A N 2.106 124.974 122.820 0.080 0.000 2.466 188 A HA 0.464 4.784 4.320 -0.000 0.000 0.238 188 A C -0.932 176.661 177.584 0.015 0.000 1.074 188 A CA -0.685 51.371 52.037 0.033 0.000 0.774 188 A CB -0.032 18.972 19.000 0.007 0.000 1.015 188 A HN 0.389 nan 8.150 nan 0.000 0.498 189 P HA 0.308 nan 4.420 nan 0.000 0.276 189 P C -0.902 176.404 177.300 0.010 0.000 1.230 189 P CA -0.028 63.082 63.100 0.016 0.000 0.776 189 P CB 0.945 32.657 31.700 0.019 0.000 0.888 190 V N 4.503 124.430 119.914 0.022 0.000 2.435 190 V HA 0.309 4.429 4.120 -0.000 0.000 0.290 190 V C 0.498 176.618 176.094 0.042 0.000 1.030 190 V CA -0.435 61.880 62.300 0.025 0.000 0.881 190 V CB 1.231 33.078 31.823 0.040 0.000 0.983 190 V HN 0.396 nan 8.190 nan 0.000 0.445 191 L N 3.066 124.323 121.223 0.056 0.000 2.271 191 L HA 0.548 4.888 4.340 -0.000 0.000 0.265 191 L C 0.684 177.621 176.870 0.112 0.000 1.013 191 L CA -0.475 54.436 54.840 0.118 0.000 0.820 191 L CB 0.385 42.516 42.059 0.119 0.000 1.352 191 L HN 0.414 nan 8.230 nan 0.000 0.443 192 Y N 1.045 121.360 120.300 0.025 0.000 2.070 192 Y HA -0.236 4.314 4.550 -0.000 0.000 0.280 192 Y C 2.388 178.307 175.900 0.032 0.000 1.148 192 Y CA 2.163 60.280 58.100 0.028 0.000 1.125 192 Y CB -0.483 37.990 38.460 0.022 0.000 0.975 192 Y HN 0.799 nan 8.280 nan 0.000 0.492 193 N N 0.615 119.438 118.700 0.205 0.000 2.120 193 N HA -0.203 4.537 4.740 -0.000 0.000 0.188 193 N C 2.001 177.562 175.510 0.085 0.000 1.024 193 N CA 1.299 54.420 53.050 0.119 0.000 0.852 193 N CB -1.087 37.452 38.487 0.088 0.000 1.003 193 N HN 0.329 nan 8.380 nan 0.000 0.424 194 A N 1.283 124.149 122.820 0.078 0.000 1.886 194 A HA -0.140 4.180 4.320 -0.000 0.000 0.240 194 A C 1.625 179.243 177.584 0.056 0.000 1.875 194 A CA 3.507 55.578 52.037 0.055 0.000 0.760 194 A CB -1.715 17.315 19.000 0.050 0.000 0.849 194 A HN 1.101 nan 8.150 nan 0.000 0.505 195 G N -1.608 107.235 108.800 0.073 0.000 2.562 195 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.250 195 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.250 195 G C -0.044 174.922 174.900 0.110 0.000 1.269 195 G CA 0.601 45.754 45.100 0.088 0.000 0.919 195 G HN 1.437 nan 8.290 nan 0.000 0.574 196 N N 0.775 119.537 118.700 0.104 0.000 2.660 196 N HA 0.442 5.182 4.740 -0.000 0.000 0.316 196 N C 0.787 176.324 175.510 0.044 0.000 1.774 196 N CA 0.284 53.413 53.050 0.132 0.000 0.946 196 N CB -0.453 38.137 38.487 0.172 0.000 1.322 196 N HN 1.034 nan 8.380 nan 0.000 0.492 197 I N -3.506 117.066 120.570 0.005 0.000 4.442 197 I HA 0.398 4.568 4.170 -0.000 0.000 0.331 197 I C 0.310 176.390 176.117 -0.060 0.000 1.364 197 I CA -0.468 60.814 61.300 -0.031 0.000 1.207 197 I CB 0.274 38.261 38.000 -0.021 0.000 1.298 197 I HN -0.009 nan 8.210 nan 0.000 0.463 198 S N 4.036 119.690 115.700 -0.076 0.000 2.549 198 S HA 0.247 4.717 4.470 -0.000 0.000 0.286 198 S C -0.891 173.635 174.600 -0.124 0.000 1.314 198 S CA -0.714 57.430 58.200 -0.093 0.000 1.062 198 S CB 0.553 63.688 63.200 -0.107 0.000 0.865 198 S HN 0.263 nan 8.310 nan 0.000 0.498 199 P HA 0.008 nan 4.420 nan 0.000 0.233 199 P C 1.057 178.272 177.300 -0.142 0.000 1.167 199 P CA 0.613 63.637 63.100 -0.126 0.000 0.770 199 P CB -0.028 31.614 31.700 -0.098 0.000 0.837 200 L N -1.191 119.957 121.223 -0.125 0.000 2.622 200 L HA 0.093 4.433 4.340 -0.000 0.000 0.233 200 L C 1.359 178.140 176.870 -0.148 0.000 1.156 200 L CA 0.630 55.404 54.840 -0.109 0.000 0.866 200 L CB -0.873 41.146 42.059 -0.066 0.000 0.980 200 L HN 0.089 nan 8.230 nan 0.000 0.448 201 M N -3.594 115.875 119.600 -0.217 0.000 2.603 201 M HA 0.527 5.007 4.480 -0.000 0.000 0.275 201 M C -2.943 173.160 176.300 -0.327 0.000 1.226 201 M CA -2.006 53.146 55.300 -0.248 0.000 0.870 201 M CB 1.271 33.665 32.600 -0.343 0.000 1.716 201 M HN -0.402 nan 8.290 nan 0.000 0.482 202 P HA 0.092 nan 4.420 nan 0.000 0.265 202 P C -0.757 176.439 177.300 -0.173 0.000 1.193 202 P CA -0.011 62.852 63.100 -0.394 0.000 0.765 202 P CB 0.307 31.620 31.700 -0.645 0.000 0.823 203 N N 2.083 120.717 118.700 -0.110 0.000 3.243 203 N HA 0.143 4.883 4.740 -0.000 0.000 0.310 203 N C -0.639 174.928 175.510 0.095 0.000 1.313 203 N CA 0.358 53.400 53.050 -0.013 0.000 1.204 203 N CB -0.169 38.282 38.487 -0.060 0.000 1.483 203 N HN 0.135 nan 8.380 nan 0.000 0.553 204 V N 1.028 121.071 119.914 0.216 0.000 2.808 204 V HA 0.488 4.608 4.120 -0.000 0.000 0.308 204 V C -0.556 175.691 176.094 0.255 0.000 1.099 204 V CA -0.593 61.844 62.300 0.229 0.000 0.920 204 V CB 2.635 34.606 31.823 0.247 0.000 1.014 204 V HN 0.178 nan 8.190 nan 0.000 0.425 205 M N 3.742 123.423 119.600 0.134 0.000 2.791 205 M HA 0.623 5.103 4.480 -0.000 0.000 0.286 205 M C -1.686 174.601 176.300 -0.022 0.000 1.238 205 M CA -0.687 54.564 55.300 -0.080 0.000 0.762 205 M CB 2.654 35.178 32.600 -0.126 0.000 1.758 205 M HN 0.517 nan 8.290 nan 0.000 0.447 206 Y N -0.001 120.352 120.300 0.088 0.000 2.446 206 Y HA 0.515 5.065 4.550 -0.000 0.000 0.338 206 Y C -0.286 175.607 175.900 -0.012 0.000 1.055 206 Y CA -0.856 57.297 58.100 0.087 0.000 1.101 206 Y CB 1.594 40.115 38.460 0.102 0.000 1.221 206 Y HN 0.373 nan 8.280 nan 0.000 0.460 207 K N 4.342 124.852 120.400 0.182 0.000 2.483 207 K HA 0.524 4.844 4.320 -0.000 0.000 0.256 207 K C -1.754 174.881 176.600 0.059 0.000 0.961 207 K CA -0.301 55.997 56.287 0.019 0.000 0.873 207 K CB 0.666 33.194 32.500 0.048 0.000 1.107 207 K HN 0.703 nan 8.250 nan 0.000 0.432 208 I N 3.355 123.952 120.570 0.045 0.000 2.378 208 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 208 I C -0.530 175.617 176.117 0.051 0.000 0.992 208 I CA -0.644 60.674 61.300 0.029 0.000 1.154 208 I CB 2.175 40.189 38.000 0.024 0.000 1.315 208 I HN 0.518 nan 8.210 nan 0.000 0.448 209 T N 3.967 118.552 114.554 0.052 0.000 2.916 209 T HA 0.630 4.980 4.350 -0.000 0.000 0.298 209 T C -0.525 174.234 174.700 0.098 0.000 1.031 209 T CA -0.740 61.409 62.100 0.081 0.000 0.993 209 T CB 1.865 70.786 68.868 0.088 0.000 1.045 209 T HN 0.779 nan 8.240 nan 0.000 0.454 210 S N 1.641 117.420 115.700 0.131 0.000 2.672 210 S HA 0.507 4.977 4.470 -0.000 0.000 0.271 210 S C -0.275 174.417 174.600 0.153 0.000 1.171 210 S CA -0.736 57.569 58.200 0.174 0.000 0.817 210 S CB 1.477 64.880 63.200 0.339 0.000 1.150 210 S HN 0.442 nan 8.310 nan 0.000 0.478 211 N N 0.556 119.354 118.700 0.163 0.000 2.230 211 N HA 0.239 4.979 4.740 -0.000 0.000 0.202 211 N C -0.135 175.433 175.510 0.097 0.000 1.119 211 N CA 0.087 53.205 53.050 0.112 0.000 0.851 211 N CB 0.488 39.031 38.487 0.093 0.000 0.990 211 N HN 0.583 nan 8.380 nan 0.000 0.497 212 S N -0.890 114.883 115.700 0.123 0.000 2.523 212 S HA 0.175 4.645 4.470 -0.000 0.000 0.275 212 S C 1.150 175.771 174.600 0.035 0.000 1.281 212 S CA -0.485 57.743 58.200 0.047 0.000 1.050 212 S CB 0.665 63.861 63.200 -0.007 0.000 0.937 212 S HN 0.346 nan 8.310 nan 0.000 0.492 213 S N 4.435 120.134 115.700 -0.002 0.000 2.423 213 S HA 0.032 4.502 4.470 -0.000 0.000 0.231 213 S C 0.533 175.138 174.600 0.009 0.000 1.014 213 S CA 0.592 58.791 58.200 -0.002 0.000 0.965 213 S CB -0.310 62.871 63.200 -0.032 0.000 0.785 213 S HN 0.773 nan 8.310 nan 0.000 0.495 214 N N 0.705 119.414 118.700 0.015 0.000 2.242 214 N HA 0.636 5.376 4.740 -0.000 0.000 0.292 214 N C -1.076 174.544 175.510 0.184 0.000 1.125 214 N CA -0.573 52.532 53.050 0.091 0.000 0.783 214 N CB 2.456 40.985 38.487 0.069 0.000 1.558 214 N HN 0.261 nan 8.380 nan 0.000 0.472 215 I N -2.095 118.553 120.570 0.130 0.000 2.894 215 I HA 0.573 4.743 4.170 -0.000 0.000 0.302 215 I C -1.478 174.363 176.117 -0.459 0.000 1.188 215 I CA -1.161 60.102 61.300 -0.062 0.000 1.014 215 I CB 2.326 40.314 38.000 -0.021 0.000 1.242 215 I HN 0.232 nan 8.210 nan 0.000 0.430 216 L N 5.347 126.054 121.223 -0.860 0.000 2.298 216 L HA 0.621 4.961 4.340 -0.000 0.000 0.284 216 L C -1.248 175.371 176.870 -0.417 0.000 1.013 216 L CA -0.285 53.942 54.840 -1.022 0.000 0.824 216 L CB 1.324 42.293 42.059 -1.817 0.000 1.221 216 L HN 0.584 nan 8.230 nan 0.000 0.418 217 L N 5.056 126.190 121.223 -0.147 0.000 2.309 217 L HA 0.891 5.231 4.340 -0.000 0.000 0.282 217 L C 0.522 177.540 176.870 0.246 0.000 1.036 217 L CA -0.554 54.304 54.840 0.031 0.000 0.806 217 L CB 1.475 43.429 42.059 -0.174 0.000 1.220 217 L HN 0.770 nan 8.230 nan 0.000 0.429 218 G N 0.161 109.081 108.800 0.199 0.000 2.642 218 G HA2 0.756 4.716 3.960 -0.000 0.000 0.293 218 G HA3 0.756 4.716 3.960 -0.000 0.000 0.293 218 G C -1.721 173.100 174.900 -0.132 0.000 1.341 218 G CA -0.276 44.774 45.100 -0.084 0.000 0.916 218 G HN 0.745 nan 8.290 nan 0.000 0.474 219 H N -1.879 117.084 119.070 -0.177 0.000 2.933 219 H HA 0.865 5.421 4.556 -0.000 0.000 0.310 219 H C -0.348 174.854 175.328 -0.210 0.000 1.351 219 H CA -1.179 54.775 56.048 -0.156 0.000 1.137 219 H CB 1.280 31.009 29.762 -0.056 0.000 1.853 219 H HN 1.157 nan 8.280 nan 0.000 0.539 220 S N -0.581 115.032 115.700 -0.144 0.000 2.636 220 S HA 0.770 5.240 4.470 -0.000 0.000 0.266 220 S C -0.905 173.446 174.600 -0.414 0.000 1.147 220 S CA -0.708 57.319 58.200 -0.288 0.000 0.815 220 S CB 1.070 64.152 63.200 -0.198 0.000 1.119 220 S HN 1.282 nan 8.310 nan 0.000 0.470 221 A N 0.557 123.083 122.820 -0.490 0.000 2.371 221 A HA 0.804 5.124 4.320 -0.000 0.000 0.257 221 A C 0.745 178.176 177.584 -0.254 0.000 1.089 221 A CA 0.003 51.683 52.037 -0.595 0.000 0.794 221 A CB -0.278 18.336 19.000 -0.643 0.000 1.029 221 A HN 1.771 nan 8.150 nan 0.000 0.488 222 A N 0.696 123.438 122.820 -0.130 0.000 2.249 222 A HA 0.443 4.763 4.320 -0.000 0.000 0.281 222 A C 0.876 178.463 177.584 0.005 0.000 1.127 222 A CA 0.299 52.319 52.037 -0.028 0.000 0.833 222 A CB 0.030 19.052 19.000 0.037 0.000 1.140 222 A HN 0.833 nan 8.150 nan 0.000 0.502 223 D N -0.862 119.543 120.400 0.008 0.000 2.310 223 D HA -0.090 4.550 4.640 -0.000 0.000 0.212 223 D C 0.451 176.764 176.300 0.022 0.000 0.965 223 D CA 1.508 55.514 54.000 0.009 0.000 0.879 223 D CB 0.063 40.862 40.800 -0.000 0.000 0.921 223 D HN 0.558 nan 8.370 nan 0.000 0.510 224 D N -1.351 119.072 120.400 0.039 0.000 2.388 224 D HA -0.002 4.638 4.640 -0.000 0.000 0.221 224 D C 0.012 176.309 176.300 -0.004 0.000 1.133 224 D CA -0.565 53.442 54.000 0.012 0.000 0.831 224 D CB -1.051 39.753 40.800 0.006 0.000 0.962 224 D HN 0.138 nan 8.370 nan 0.000 0.502 225 F N 1.611 121.480 119.950 -0.136 0.000 2.384 225 F HA 0.504 5.031 4.527 -0.000 0.000 0.338 225 F C 0.277 175.930 175.800 -0.246 0.000 1.103 225 F CA -0.454 57.422 58.000 -0.206 0.000 1.157 225 F CB 0.715 39.577 39.000 -0.230 0.000 1.167 225 F HN -0.307 nan 8.300 nan 0.000 0.529 226 R N 5.228 125.272 120.500 -0.760 0.000 2.643 226 R HA 0.323 4.663 4.340 -0.000 0.000 0.269 226 R C -1.827 174.064 176.300 -0.682 0.000 1.037 226 R CA -0.854 54.954 56.100 -0.486 0.000 0.894 226 R CB 1.955 32.088 30.300 -0.278 0.000 1.238 226 R HN 0.624 nan 8.270 nan 0.000 0.459 227 F N -0.220 119.564 119.950 -0.277 0.000 2.425 227 F HA 0.688 5.215 4.527 -0.000 0.000 0.331 227 F C 1.017 176.618 175.800 -0.332 0.000 1.085 227 F CA -0.496 57.290 58.000 -0.356 0.000 1.028 227 F CB 2.378 40.912 39.000 -0.777 0.000 1.177 227 F HN 0.568 nan 8.300 nan 0.000 0.487 228 G N 0.994 109.924 108.800 0.216 0.000 2.690 228 G HA2 0.517 4.477 3.960 -0.000 0.000 0.293 228 G HA3 0.517 4.477 3.960 -0.000 0.000 0.293 228 G C -1.332 173.979 174.900 0.684 0.000 1.399 228 G CA -0.908 44.407 45.100 0.357 0.000 0.890 228 G HN 0.720 nan 8.290 nan 0.000 0.485 229 F N -0.220 119.994 119.950 0.440 0.000 2.347 229 F HA -0.169 4.358 4.527 -0.000 0.000 0.381 229 F C 0.105 176.059 175.800 0.256 0.000 1.130 229 F CA -0.598 57.609 58.000 0.346 0.000 1.275 229 F CB -0.288 38.950 39.000 0.396 0.000 1.857 229 F HN 0.610 nan 8.300 nan 0.000 0.781 230 L N 5.985 127.383 121.223 0.292 0.000 2.499 230 L HA 0.148 4.488 4.340 -0.000 0.000 0.273 230 L C 0.337 177.235 176.870 0.046 0.000 1.195 230 L CA 0.620 55.428 54.840 -0.053 0.000 0.882 230 L CB 0.720 42.707 42.059 -0.120 0.000 1.133 230 L HN 0.633 nan 8.230 nan 0.000 0.483 231 L N 4.184 125.369 121.223 -0.063 0.000 2.445 231 L HA 0.540 4.880 4.340 -0.000 0.000 0.207 231 L C 1.094 177.930 176.870 -0.057 0.000 1.053 231 L CA 0.437 55.281 54.840 0.006 0.000 0.841 231 L CB -0.289 41.752 42.059 -0.029 0.000 1.074 231 L HN 0.889 nan 8.230 nan 0.000 0.479 232 G N -0.438 108.279 108.800 -0.139 0.000 2.320 232 G HA2 0.259 4.219 3.960 -0.000 0.000 0.274 232 G HA3 0.259 4.219 3.960 -0.000 0.000 0.274 232 G C -1.406 173.413 174.900 -0.135 0.000 1.324 232 G CA -0.438 44.593 45.100 -0.115 0.000 0.957 232 G HN 0.193 nan 8.290 nan 0.000 0.481 233 A N 1.336 124.100 122.820 -0.094 0.000 2.477 233 A HA 0.674 4.994 4.320 -0.000 0.000 0.246 233 A C -1.021 176.514 177.584 -0.081 0.000 1.078 233 A CA 0.030 52.013 52.037 -0.090 0.000 0.770 233 A CB -0.376 18.589 19.000 -0.057 0.000 1.011 233 A HN 0.767 nan 8.150 nan 0.000 0.494 234 P HA 0.369 nan 4.420 nan 0.000 0.280 234 P C -0.516 176.760 177.300 -0.041 0.000 1.272 234 P CA -0.771 62.289 63.100 -0.067 0.000 0.819 234 P CB 0.654 32.307 31.700 -0.077 0.000 1.122 235 L N 0.694 121.902 121.223 -0.024 0.000 2.499 235 L HA 0.398 4.738 4.340 -0.000 0.000 0.273 235 L C -0.275 176.590 176.870 -0.008 0.000 1.195 235 L CA 0.597 55.432 54.840 -0.007 0.000 0.882 235 L CB -0.895 41.168 42.059 0.007 0.000 1.133 235 L HN 0.650 nan 8.230 nan 0.000 0.483 236 A N 6.151 128.967 122.820 -0.007 0.000 2.609 236 A HA 0.802 5.122 4.320 -0.000 0.000 0.291 236 A C -1.013 176.556 177.584 -0.025 0.000 1.096 236 A CA -0.388 51.637 52.037 -0.019 0.000 0.684 236 A CB 1.150 20.130 19.000 -0.033 0.000 1.282 236 A HN 0.960 nan 8.150 nan 0.000 0.412 237 I N -1.563 118.963 120.570 -0.072 0.000 3.002 237 I HA 0.774 4.944 4.170 -0.000 0.000 0.310 237 I C 0.070 176.069 176.117 -0.196 0.000 1.087 237 I CA -0.758 60.451 61.300 -0.152 0.000 1.017 237 I CB 2.135 39.941 38.000 -0.322 0.000 1.226 237 I HN 0.563 nan 8.210 nan 0.000 0.443 238 S N 2.531 118.099 115.700 -0.219 0.000 2.498 238 S HA 0.376 4.846 4.470 -0.000 0.000 0.281 238 S C 1.122 175.579 174.600 -0.238 0.000 1.265 238 S CA 0.171 58.274 58.200 -0.163 0.000 1.071 238 S CB 0.924 64.075 63.200 -0.082 0.000 0.894 238 S HN 0.857 nan 8.310 nan 0.000 0.491 239 A N 4.993 127.724 122.820 -0.148 0.000 1.930 239 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 239 A C 2.242 179.758 177.584 -0.114 0.000 1.175 239 A CA 2.046 54.002 52.037 -0.134 0.000 0.627 239 A CB -1.355 17.607 19.000 -0.064 0.000 0.815 239 A HN 0.827 nan 8.150 nan 0.000 0.443 240 T N 0.286 114.800 114.554 -0.067 0.000 2.821 240 T HA 0.010 4.360 4.350 -0.000 0.000 0.267 240 T C 2.065 176.758 174.700 -0.012 0.000 1.046 240 T CA 1.299 63.384 62.100 -0.024 0.000 1.139 240 T CB -0.351 68.519 68.868 0.004 0.000 0.871 240 T HN 0.578 nan 8.240 nan 0.000 0.454 241 A N 1.122 123.919 122.820 -0.038 0.000 2.178 241 A HA 0.097 4.417 4.320 -0.000 0.000 0.218 241 A C 2.085 179.675 177.584 0.010 0.000 1.157 241 A CA 0.731 52.811 52.037 0.072 0.000 0.689 241 A CB -0.838 18.257 19.000 0.158 0.000 0.787 241 A HN 0.519 nan 8.150 nan 0.000 0.465 242 L N -0.935 120.158 121.223 -0.216 0.000 2.353 242 L HA -0.154 4.186 4.340 -0.000 0.000 0.220 242 L C 2.299 179.226 176.870 0.095 0.000 1.133 242 L CA 0.866 55.611 54.840 -0.159 0.000 0.798 242 L CB -0.369 41.597 42.059 -0.154 0.000 0.922 242 L HN 0.405 nan 8.230 nan 0.000 0.445 243 R N -0.770 119.789 120.500 0.099 0.000 2.299 243 R HA 0.036 4.376 4.340 -0.000 0.000 0.197 243 R C -0.087 176.307 176.300 0.157 0.000 0.971 243 R CA -0.198 55.967 56.100 0.109 0.000 1.030 243 R CB -0.333 30.014 30.300 0.080 0.000 0.932 243 R HN 0.229 nan 8.270 nan 0.000 0.477 244 D N 2.685 123.242 120.400 0.261 0.000 2.571 244 D HA -0.076 4.564 4.640 -0.000 0.000 0.231 244 D C 0.563 176.892 176.300 0.049 0.000 1.133 244 D CA 0.901 55.060 54.000 0.265 0.000 0.862 244 D CB 0.458 41.515 40.800 0.430 0.000 1.179 244 D HN 0.325 nan 8.370 nan 0.000 0.474 245 N N 0.647 119.343 118.700 -0.006 0.000 2.286 245 N HA -0.052 4.688 4.740 -0.000 0.000 0.245 245 N C 0.588 176.027 175.510 -0.117 0.000 1.363 245 N CA -0.454 52.531 53.050 -0.108 0.000 0.822 245 N CB -0.914 37.566 38.487 -0.012 0.000 1.345 245 N HN 0.304 nan 8.380 nan 0.000 0.494 246 F N 0.402 120.367 119.950 0.024 0.000 2.583 246 F HA 0.128 4.655 4.527 -0.000 0.000 0.297 246 F C 1.533 177.324 175.800 -0.015 0.000 1.131 246 F CA 0.918 58.924 58.000 0.010 0.000 1.467 246 F CB -1.157 37.857 39.000 0.023 0.000 1.097 246 F HN 0.071 nan 8.300 nan 0.000 0.586 247 T N -3.689 110.689 114.554 -0.294 0.000 3.100 247 T HA 0.457 4.807 4.350 -0.000 0.000 0.253 247 T C 1.798 176.451 174.700 -0.078 0.000 1.118 247 T CA 0.460 62.465 62.100 -0.158 0.000 1.058 247 T CB -0.129 68.553 68.868 -0.310 0.000 0.953 247 T HN 0.772 nan 8.240 nan 0.000 0.515 248 G N 0.827 109.589 108.800 -0.064 0.000 2.234 248 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.235 248 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.235 248 G C 0.247 175.117 174.900 -0.050 0.000 0.997 248 G CA 0.155 45.235 45.100 -0.033 0.000 0.623 248 G HN 0.992 nan 8.290 nan 0.000 0.514 249 S N 0.756 116.405 115.700 -0.086 0.000 2.554 249 S HA 0.643 5.113 4.470 -0.000 0.000 0.278 249 S C 0.803 175.362 174.600 -0.069 0.000 1.242 249 S CA 0.767 58.923 58.200 -0.074 0.000 1.051 249 S CB 1.006 64.150 63.200 -0.093 0.000 0.986 249 S HN 1.586 nan 8.310 nan 0.000 0.502 250 S N 3.839 119.515 115.700 -0.040 0.000 2.564 250 S HA 0.578 5.048 4.470 -0.000 0.000 0.278 250 S C 0.410 174.998 174.600 -0.020 0.000 1.333 250 S CA -0.582 57.604 58.200 -0.025 0.000 1.048 250 S CB 0.688 63.881 63.200 -0.012 0.000 0.900 250 S HN 1.160 nan 8.310 nan 0.000 0.505 251 A N 2.476 125.294 122.820 -0.004 0.000 2.546 251 A HA 0.417 4.737 4.320 -0.000 0.000 0.243 251 A C 1.314 178.912 177.584 0.024 0.000 1.063 251 A CA 0.157 52.208 52.037 0.022 0.000 0.757 251 A CB -0.377 18.655 19.000 0.053 0.000 0.991 251 A HN 1.287 nan 8.150 nan 0.000 0.503 252 T N -0.320 114.255 114.554 0.036 0.000 3.043 252 T HA 0.286 4.636 4.350 -0.000 0.000 0.272 252 T C 0.122 174.851 174.700 0.048 0.000 0.990 252 T CA 0.147 62.266 62.100 0.031 0.000 0.897 252 T CB -0.444 68.438 68.868 0.024 0.000 1.111 252 T HN 0.302 nan 8.240 nan 0.000 0.529 253 V N 3.731 123.688 119.914 0.072 0.000 2.572 253 V HA 0.556 4.676 4.120 -0.000 0.000 0.291 253 V C 0.359 176.467 176.094 0.023 0.000 1.039 253 V CA -0.103 62.246 62.300 0.081 0.000 1.055 253 V CB 0.650 32.543 31.823 0.116 0.000 0.969 253 V HN 0.747 nan 8.190 nan 0.000 0.482 254 S N 5.684 121.372 115.700 -0.020 0.000 2.736 254 S HA 0.634 5.104 4.470 -0.000 0.000 0.285 254 S C -1.017 173.414 174.600 -0.281 0.000 1.163 254 S CA -0.865 57.275 58.200 -0.101 0.000 1.025 254 S CB 0.827 63.977 63.200 -0.083 0.000 1.030 254 S HN 0.451 nan 8.310 nan 0.000 0.486 255 L N 3.509 124.561 121.223 -0.285 0.000 2.436 255 L HA 0.479 4.819 4.340 -0.000 0.000 0.265 255 L C -1.914 174.718 176.870 -0.397 0.000 1.168 255 L CA -2.135 52.420 54.840 -0.475 0.000 0.815 255 L CB 0.510 42.451 42.059 -0.196 0.000 1.109 255 L HN 0.504 nan 8.230 nan 0.000 0.462 256 P HA 0.086 nan 4.420 nan 0.000 0.277 256 P C -0.708 176.552 177.300 -0.067 0.000 1.354 256 P CA -0.147 62.815 63.100 -0.229 0.000 0.891 256 P CB 0.235 31.833 31.700 -0.170 0.000 1.058 257 T N -0.348 114.167 114.554 -0.065 0.000 2.924 257 T HA 0.313 4.663 4.350 -0.000 0.000 0.291 257 T C 0.718 175.383 174.700 -0.058 0.000 1.045 257 T CA -0.751 61.368 62.100 0.032 0.000 1.015 257 T CB 1.111 70.021 68.868 0.071 0.000 1.103 257 T HN 0.071 nan 8.240 nan 0.000 0.496 258 F N 2.203 122.032 119.950 -0.203 0.000 2.091 258 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 258 F C 2.682 178.452 175.800 -0.050 0.000 1.103 258 F CA 2.685 60.541 58.000 -0.239 0.000 1.228 258 F CB -0.554 38.328 39.000 -0.197 0.000 0.984 258 F HN 0.749 nan 8.300 nan 0.000 0.477 259 S N 0.100 115.839 115.700 0.064 0.000 2.382 259 S HA -0.215 4.255 4.470 -0.000 0.000 0.228 259 S C 1.874 176.427 174.600 -0.078 0.000 1.027 259 S CA 1.348 59.543 58.200 -0.008 0.000 0.991 259 S CB -0.836 62.408 63.200 0.074 0.000 0.823 259 S HN 0.463 nan 8.310 nan 0.000 0.469 260 N N 1.016 119.682 118.700 -0.057 0.000 2.142 260 N HA 0.026 4.766 4.740 -0.000 0.000 0.186 260 N C 1.307 176.761 175.510 -0.094 0.000 1.023 260 N CA 1.265 54.271 53.050 -0.072 0.000 0.852 260 N CB -0.678 37.767 38.487 -0.069 0.000 0.998 260 N HN 0.557 nan 8.380 nan 0.000 0.424 261 F N 0.202 119.986 119.950 -0.277 0.000 2.128 261 F HA -0.095 4.432 4.527 -0.000 0.000 0.295 261 F C 2.154 177.781 175.800 -0.288 0.000 1.100 261 F CA 0.997 58.814 58.000 -0.306 0.000 1.260 261 F CB -0.497 38.268 39.000 -0.392 0.000 1.009 261 F HN -0.052 nan 8.300 nan 0.000 0.476 262 Y N 0.836 120.740 120.300 -0.660 0.000 2.293 262 Y HA 0.091 4.641 4.550 -0.000 0.000 0.291 262 Y C 0.436 176.030 175.900 -0.509 0.000 1.137 262 Y CA 0.862 58.517 58.100 -0.742 0.000 1.202 262 Y CB -0.204 37.692 38.460 -0.941 0.000 0.990 262 Y HN -0.105 nan 8.280 nan 0.000 0.537 263 L N 0.168 121.233 121.223 -0.264 0.000 2.297 263 L HA 0.299 4.639 4.340 -0.000 0.000 0.277 263 L C 0.523 177.260 176.870 -0.223 0.000 1.040 263 L CA -0.361 54.349 54.840 -0.217 0.000 0.867 263 L CB 0.474 42.462 42.059 -0.119 0.000 1.244 263 L HN 0.007 nan 8.230 nan 0.000 0.433 264 S N 0.000 115.541 115.700 -0.265 0.000 2.498 264 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 264 S CA 0.000 58.065 58.200 -0.226 0.000 1.107 264 S CB 0.000 63.109 63.200 -0.152 0.000 0.593 264 S HN 0.000 nan 8.310 nan 0.000 0.517