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 3f9i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIDLTGKTSL ITGASSGIGS AIARLLHKLG SKVIISGSNE EKLKSLGNAL DATA SEQUENCE KDNYTIEVCN LANKEECSNL ISKTSNLDIL VCNAGXXXXX XXXXXXXXDF DATA SEQUENCE DKVIDINLKA NFILNREAIK KMIQKRYGRI INISSIVGXX GNPGQANYCA DATA SEQUENCE SKAGLIGMTK SLSYEVATRG ITVNAVAPGF IKXXXXXXLN EKQREAIVQK DATA SEQUENCE IPLGTYGIPE DVAYAVAFLA SNNASYITGQ TLHVNGGMLM V 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.350 176.300 0.084 0.000 1.140 1 M CA 0.000 55.346 55.300 0.077 0.000 0.988 1 M CB 0.000 32.659 32.600 0.099 0.000 1.302 2 I N 2.840 123.470 120.570 0.099 0.000 2.291 2 I HA 0.219 4.399 4.170 0.018 0.000 0.292 2 I C -0.954 175.200 176.117 0.062 0.000 1.064 2 I CA -0.169 61.186 61.300 0.093 0.000 1.269 2 I CB 0.546 38.618 38.000 0.120 0.000 1.418 2 I HN 0.157 nan 8.210 nan 0.000 0.485 3 D N 7.075 127.500 120.400 0.042 0.000 2.492 3 D HA 0.363 5.014 4.640 0.018 0.000 0.248 3 D C -0.035 176.276 176.300 0.018 0.000 1.101 3 D CA -0.373 53.642 54.000 0.025 0.000 0.840 3 D CB 1.649 42.458 40.800 0.015 0.000 1.209 3 D HN 0.388 nan 8.370 nan 0.000 0.524 4 L N 2.678 123.910 121.223 0.014 0.000 2.910 4 L HA 0.208 4.558 4.340 0.018 0.000 0.252 4 L C 0.456 177.325 176.870 -0.001 0.000 1.195 4 L CA -0.200 54.649 54.840 0.015 0.000 1.003 4 L CB 0.338 42.412 42.059 0.025 0.000 1.328 4 L HN 0.292 nan 8.230 nan 0.000 0.540 5 T N 0.737 115.284 114.554 -0.012 0.000 2.871 5 T HA 0.272 4.633 4.350 0.018 0.000 0.296 5 T C 1.264 175.949 174.700 -0.025 0.000 0.998 5 T CA 1.127 63.214 62.100 -0.022 0.000 1.162 5 T CB 1.032 69.886 68.868 -0.023 0.000 0.947 5 T HN 0.627 nan 8.240 nan 0.000 0.536 6 G N 2.660 111.446 108.800 -0.023 0.000 2.234 6 G HA2 -0.198 3.773 3.960 0.018 0.000 0.235 6 G HA3 -0.198 3.773 3.960 0.018 0.000 0.235 6 G C 0.176 175.066 174.900 -0.016 0.000 0.997 6 G CA -0.392 44.693 45.100 -0.026 0.000 0.623 6 G HN 0.591 nan 8.290 nan 0.000 0.514 7 K N 1.067 121.467 120.400 -0.001 0.000 2.087 7 K HA 0.632 4.963 4.320 0.018 0.000 0.255 7 K C -0.343 176.278 176.600 0.035 0.000 0.988 7 K CA -0.088 56.214 56.287 0.025 0.000 0.915 7 K CB 1.248 33.779 32.500 0.051 0.000 1.043 7 K HN 0.136 nan 8.250 nan 0.000 0.457 8 T N 0.993 115.575 114.554 0.046 0.000 2.792 8 T HA 0.329 4.689 4.350 0.018 0.000 0.280 8 T C -0.389 174.342 174.700 0.052 0.000 0.990 8 T CA -0.602 61.527 62.100 0.048 0.000 0.960 8 T CB 1.006 69.897 68.868 0.038 0.000 0.939 8 T HN 0.352 nan 8.240 nan 0.000 0.439 9 S N 2.563 118.296 115.700 0.054 0.000 2.537 9 S HA 0.692 5.172 4.470 0.018 0.000 0.301 9 S C -0.914 173.712 174.600 0.044 0.000 1.092 9 S CA -0.813 57.414 58.200 0.045 0.000 1.048 9 S CB 1.422 64.651 63.200 0.049 0.000 1.053 9 S HN 0.589 nan 8.310 nan 0.000 0.501 10 L N 3.114 124.354 121.223 0.028 0.000 2.333 10 L HA 0.690 5.040 4.340 0.018 0.000 0.280 10 L C -1.715 175.165 176.870 0.017 0.000 1.004 10 L CA -0.415 54.440 54.840 0.024 0.000 0.820 10 L CB 0.728 42.795 42.059 0.012 0.000 1.247 10 L HN 0.566 nan 8.230 nan 0.000 0.416 11 I N 4.205 124.788 120.570 0.022 0.000 2.389 11 I HA 0.462 4.643 4.170 0.018 0.000 0.288 11 I C 0.502 176.625 176.117 0.011 0.000 0.999 11 I CA -0.198 61.111 61.300 0.015 0.000 1.129 11 I CB 1.898 39.910 38.000 0.019 0.000 1.288 11 I HN 0.737 nan 8.210 nan 0.000 0.444 12 T N 1.610 116.167 114.554 0.005 0.000 2.874 12 T HA 0.547 4.908 4.350 0.018 0.000 0.281 12 T C 1.055 175.758 174.700 0.004 0.000 0.994 12 T CA -0.167 61.935 62.100 0.004 0.000 1.015 12 T CB 1.316 70.184 68.868 -0.000 0.000 1.028 12 T HN 1.171 nan 8.240 nan 0.000 0.523 13 G N 0.279 109.081 108.800 0.004 0.000 2.390 13 G HA2 -0.092 3.879 3.960 0.018 0.000 0.299 13 G HA3 -0.092 3.879 3.960 0.018 0.000 0.299 13 G C 0.910 175.811 174.900 0.002 0.000 1.002 13 G CA 0.237 45.339 45.100 0.003 0.000 0.979 13 G HN 1.499 nan 8.290 nan 0.000 0.513 14 A N -0.155 122.666 122.820 0.001 0.000 2.168 14 A HA 0.298 4.629 4.320 0.018 0.000 0.215 14 A C 2.465 180.043 177.584 -0.011 0.000 1.152 14 A CA 2.084 54.119 52.037 -0.003 0.000 0.716 14 A CB -0.252 18.747 19.000 -0.001 0.000 0.794 14 A HN 1.709 nan 8.150 nan 0.000 0.465 15 S N -0.007 115.687 115.700 -0.010 0.000 2.575 15 S HA 0.096 4.577 4.470 0.018 0.000 0.215 15 S C 1.016 175.609 174.600 -0.011 0.000 0.966 15 S CA 0.402 58.593 58.200 -0.015 0.000 0.911 15 S CB -0.755 62.437 63.200 -0.013 0.000 0.780 15 S HN 0.675 nan 8.310 nan 0.000 0.514 16 S N 0.597 116.293 115.700 -0.007 0.000 2.596 16 S HA 0.501 4.982 4.470 0.018 0.000 0.260 16 S C 1.481 176.076 174.600 -0.007 0.000 1.336 16 S CA -0.135 58.062 58.200 -0.006 0.000 0.993 16 S CB 0.385 63.584 63.200 -0.002 0.000 0.923 16 S HN 0.355 nan 8.310 nan 0.000 0.567 17 G N 0.162 108.958 108.800 -0.007 0.000 2.422 17 G HA2 -0.062 3.908 3.960 0.018 0.000 0.218 17 G HA3 -0.062 3.908 3.960 0.018 0.000 0.218 17 G C 1.168 176.071 174.900 0.004 0.000 1.140 17 G CA 0.639 45.736 45.100 -0.005 0.000 0.775 17 G HN 0.701 nan 8.290 nan 0.000 0.545 18 I N 1.021 121.595 120.570 0.006 0.000 2.193 18 I HA -0.018 4.162 4.170 0.018 0.000 0.240 18 I C 3.121 179.246 176.117 0.013 0.000 1.084 18 I CA 0.907 62.215 61.300 0.014 0.000 1.365 18 I CB -0.520 37.488 38.000 0.012 0.000 1.064 18 I HN 0.226 nan 8.210 nan 0.000 0.410 19 G N 0.845 109.649 108.800 0.007 0.000 2.513 19 G HA2 -0.339 3.632 3.960 0.018 0.000 0.219 19 G HA3 -0.339 3.632 3.960 0.018 0.000 0.219 19 G C 1.783 176.685 174.900 0.003 0.000 1.160 19 G CA 1.423 46.526 45.100 0.005 0.000 0.767 19 G HN 0.512 nan 8.290 nan 0.000 0.571 20 S N 0.830 116.528 115.700 -0.004 0.000 2.428 20 S HA 0.305 4.786 4.470 0.018 0.000 0.230 20 S C 2.542 177.141 174.600 -0.003 0.000 1.014 20 S CA 1.276 59.468 58.200 -0.014 0.000 0.957 20 S CB -0.240 62.945 63.200 -0.025 0.000 0.784 20 S HN 0.610 nan 8.310 nan 0.000 0.499 21 A N 2.067 124.894 122.820 0.011 0.000 1.930 21 A HA 0.175 4.505 4.320 0.018 0.000 0.217 21 A C 2.165 179.772 177.584 0.039 0.000 1.175 21 A CA 1.157 53.210 52.037 0.026 0.000 0.627 21 A CB -0.754 18.267 19.000 0.035 0.000 0.815 21 A HN 0.548 nan 8.150 nan 0.000 0.443 22 I N -0.158 120.434 120.570 0.037 0.000 2.179 22 I HA -0.296 3.885 4.170 0.018 0.000 0.242 22 I C 3.009 179.153 176.117 0.045 0.000 1.088 22 I CA 1.135 62.461 61.300 0.044 0.000 1.357 22 I CB -0.399 37.621 38.000 0.033 0.000 1.051 22 I HN 0.356 nan 8.210 nan 0.000 0.409 23 A N 0.864 123.701 122.820 0.029 0.000 1.908 23 A HA -0.235 4.095 4.320 0.018 0.000 0.218 23 A C 2.380 179.993 177.584 0.048 0.000 1.181 23 A CA 1.748 53.802 52.037 0.029 0.000 0.627 23 A CB -0.625 18.370 19.000 -0.009 0.000 0.818 23 A HN 0.325 nan 8.150 nan 0.000 0.445 24 R N -1.328 119.189 120.500 0.028 0.000 2.092 24 R HA -0.067 4.284 4.340 0.018 0.000 0.231 24 R C 2.109 178.473 176.300 0.106 0.000 1.119 24 R CA 1.333 57.463 56.100 0.049 0.000 0.970 24 R CB -0.449 29.863 30.300 0.020 0.000 0.864 24 R HN 0.494 nan 8.270 nan 0.000 0.440 25 L N 0.866 122.142 121.223 0.088 0.000 2.044 25 L HA -0.079 4.272 4.340 0.018 0.000 0.205 25 L C 1.833 178.762 176.870 0.099 0.000 1.075 25 L CA 1.640 56.538 54.840 0.096 0.000 0.747 25 L CB -0.367 41.752 42.059 0.100 0.000 0.903 25 L HN 0.122 nan 8.230 nan 0.000 0.435 26 L N -0.929 120.351 121.223 0.096 0.000 2.131 26 L HA -0.236 4.115 4.340 0.018 0.000 0.210 26 L C 2.701 179.632 176.870 0.103 0.000 1.092 26 L CA 1.473 56.365 54.840 0.087 0.000 0.759 26 L CB -1.052 41.053 42.059 0.077 0.000 0.903 26 L HN 0.504 nan 8.230 nan 0.000 0.435 27 H N 1.165 120.257 119.070 0.036 0.000 2.333 27 H HA -0.175 4.391 4.556 0.017 0.000 0.302 27 H C 2.215 177.564 175.328 0.036 0.000 1.075 27 H CA 1.654 57.725 56.048 0.038 0.000 1.348 27 H CB 0.258 30.038 29.762 0.031 0.000 1.393 27 H HN 0.219 nan 8.280 nan 0.000 0.509 28 K N 0.744 121.204 120.400 0.100 0.000 2.209 28 K HA -0.068 4.263 4.320 0.018 0.000 0.204 28 K C 1.913 178.509 176.600 -0.007 0.000 1.048 28 K CA 0.829 57.140 56.287 0.039 0.000 0.940 28 K CB -0.016 32.537 32.500 0.087 0.000 0.729 28 K HN 0.313 nan 8.250 nan 0.000 0.451 29 L N -0.300 120.929 121.223 0.010 0.000 2.612 29 L HA 0.122 4.473 4.340 0.018 0.000 0.230 29 L C 1.037 177.895 176.870 -0.020 0.000 1.140 29 L CA 0.492 55.339 54.840 0.011 0.000 0.896 29 L CB 0.230 42.314 42.059 0.042 0.000 1.065 29 L HN 0.558 nan 8.230 nan 0.000 0.447 30 G N -0.686 108.068 108.800 -0.076 0.000 2.176 30 G HA2 -0.259 3.712 3.960 0.018 0.000 0.232 30 G HA3 -0.259 3.712 3.960 0.018 0.000 0.232 30 G C 0.352 175.211 174.900 -0.069 0.000 0.986 30 G CA 0.241 45.286 45.100 -0.091 0.000 0.643 30 G HN 0.296 nan 8.290 nan 0.000 0.522 31 S N 0.436 116.115 115.700 -0.036 0.000 2.565 31 S HA 0.540 5.021 4.470 0.018 0.000 0.276 31 S C 0.728 175.350 174.600 0.038 0.000 1.326 31 S CA -0.199 58.009 58.200 0.014 0.000 1.045 31 S CB 0.493 63.722 63.200 0.047 0.000 0.918 31 S HN 0.371 nan 8.310 nan 0.000 0.505 32 K N 2.266 122.701 120.400 0.058 0.000 2.350 32 K HA 0.350 4.681 4.320 0.018 0.000 0.279 32 K C -0.371 176.310 176.600 0.135 0.000 1.027 32 K CA -0.484 55.869 56.287 0.111 0.000 0.969 32 K CB 0.815 33.357 32.500 0.070 0.000 0.954 32 K HN 0.482 nan 8.250 nan 0.000 0.474 33 V N 0.754 120.785 119.914 0.195 0.000 2.656 33 V HA 0.546 4.676 4.120 0.018 0.000 0.307 33 V C -0.457 175.723 176.094 0.143 0.000 1.051 33 V CA -0.959 61.434 62.300 0.155 0.000 0.893 33 V CB 1.358 33.276 31.823 0.159 0.000 0.999 33 V HN 0.597 nan 8.190 nan 0.000 0.426 34 I N 6.183 126.810 120.570 0.096 0.000 2.328 34 I HA 0.455 4.636 4.170 0.018 0.000 0.287 34 I C -0.033 176.127 176.117 0.072 0.000 1.012 34 I CA -0.539 60.810 61.300 0.082 0.000 1.195 34 I CB 1.464 39.494 38.000 0.050 0.000 1.350 34 I HN 0.728 nan 8.210 nan 0.000 0.464 35 I N 3.199 123.821 120.570 0.087 0.000 2.312 35 I HA 0.591 4.772 4.170 0.018 0.000 0.290 35 I C -0.206 175.937 176.117 0.044 0.000 1.008 35 I CA 0.006 61.338 61.300 0.053 0.000 1.226 35 I CB 1.602 39.619 38.000 0.028 0.000 1.371 35 I HN 0.447 nan 8.210 nan 0.000 0.468 36 S N 4.243 119.959 115.700 0.027 0.000 2.566 36 S HA 1.021 5.501 4.470 0.018 0.000 0.298 36 S C -0.299 174.309 174.600 0.013 0.000 1.083 36 S CA 0.149 58.361 58.200 0.021 0.000 0.978 36 S CB 1.774 64.983 63.200 0.016 0.000 1.073 36 S HN 1.291 nan 8.310 nan 0.000 0.491 37 G N 0.934 109.740 108.800 0.011 0.000 2.324 37 G HA2 0.279 4.250 3.960 0.018 0.000 0.293 37 G HA3 0.279 4.250 3.960 0.018 0.000 0.293 37 G C 0.138 175.042 174.900 0.007 0.000 1.297 37 G CA 0.122 45.227 45.100 0.007 0.000 0.853 37 G HN 1.251 nan 8.290 nan 0.000 0.535 38 S N -1.097 114.607 115.700 0.005 0.000 2.503 38 S HA 0.165 4.646 4.470 0.018 0.000 0.215 38 S C 0.723 175.326 174.600 0.005 0.000 1.003 38 S CA 0.583 58.786 58.200 0.005 0.000 0.910 38 S CB 0.165 63.367 63.200 0.004 0.000 0.790 38 S HN 0.591 nan 8.310 nan 0.000 0.514 39 N N 2.445 121.148 118.700 0.004 0.000 2.645 39 N HA 0.188 4.939 4.740 0.018 0.000 0.233 39 N C 0.652 176.164 175.510 0.005 0.000 1.058 39 N CA -0.094 52.958 53.050 0.003 0.000 0.942 39 N CB 0.989 39.477 38.487 0.000 0.000 1.210 39 N HN 0.567 nan 8.380 nan 0.000 0.512 40 E N 2.028 122.232 120.200 0.008 0.000 2.070 40 E HA -0.242 4.119 4.350 0.018 0.000 0.197 40 E C 1.050 177.656 176.600 0.010 0.000 1.004 40 E CA 1.164 57.572 56.400 0.012 0.000 0.805 40 E CB 0.132 29.840 29.700 0.013 0.000 0.744 40 E HN 0.537 nan 8.360 nan 0.000 0.451 41 E N 0.885 121.088 120.200 0.006 0.000 2.058 41 E HA -0.230 4.130 4.350 0.018 0.000 0.194 41 E C 1.912 178.509 176.600 -0.004 0.000 0.997 41 E CA 1.410 57.812 56.400 0.003 0.000 0.801 41 E CB 0.009 29.710 29.700 0.001 0.000 0.746 41 E HN 0.268 nan 8.360 nan 0.000 0.450 42 K N 0.035 120.431 120.400 -0.007 0.000 2.103 42 K HA -0.038 4.292 4.320 0.018 0.000 0.204 42 K C 2.465 179.051 176.600 -0.023 0.000 1.052 42 K CA 0.691 56.969 56.287 -0.015 0.000 0.945 42 K CB -0.105 32.388 32.500 -0.013 0.000 0.722 42 K HN 0.145 nan 8.250 nan 0.000 0.443 43 L N 1.243 122.458 121.223 -0.013 0.000 2.079 43 L HA -0.219 4.132 4.340 0.018 0.000 0.210 43 L C 2.304 179.158 176.870 -0.026 0.000 1.081 43 L CA 1.420 56.250 54.840 -0.016 0.000 0.752 43 L CB -0.292 41.773 42.059 0.010 0.000 0.896 43 L HN 0.134 nan 8.230 nan 0.000 0.433 44 K N -0.329 120.069 120.400 -0.004 0.000 2.097 44 K HA -0.120 4.211 4.320 0.018 0.000 0.205 44 K C 2.373 178.952 176.600 -0.035 0.000 1.050 44 K CA 1.603 57.895 56.287 0.009 0.000 0.938 44 K CB -0.110 32.406 32.500 0.027 0.000 0.718 44 K HN 0.397 nan 8.250 nan 0.000 0.442 45 S N 1.370 117.046 115.700 -0.041 0.000 2.387 45 S HA -0.120 4.360 4.470 0.018 0.000 0.226 45 S C 2.016 176.558 174.600 -0.096 0.000 1.026 45 S CA 0.612 58.780 58.200 -0.054 0.000 0.972 45 S CB -0.346 62.832 63.200 -0.037 0.000 0.814 45 S HN 0.156 nan 8.310 nan 0.000 0.477 46 L N 3.038 124.193 121.223 -0.114 0.000 1.989 46 L HA 0.131 4.482 4.340 0.018 0.000 0.211 46 L C 2.502 179.177 176.870 -0.324 0.000 1.071 46 L CA 2.129 56.866 54.840 -0.173 0.000 0.749 46 L CB -1.619 40.354 42.059 -0.143 0.000 0.890 46 L HN 0.368 nan 8.230 nan 0.000 0.431 47 G N -0.520 108.038 108.800 -0.404 0.000 2.513 47 G HA2 -0.384 3.586 3.960 0.018 0.000 0.219 47 G HA3 -0.384 3.586 3.960 0.018 0.000 0.219 47 G C 1.484 176.040 174.900 -0.573 0.000 1.160 47 G CA 1.030 45.615 45.100 -0.858 0.000 0.767 47 G HN 0.493 nan 8.290 nan 0.000 0.571 48 N N 1.264 119.835 118.700 -0.216 0.000 2.104 48 N HA -0.108 4.642 4.740 0.018 0.000 0.190 48 N C 2.488 177.924 175.510 -0.123 0.000 1.024 48 N CA 1.460 54.450 53.050 -0.099 0.000 0.853 48 N CB -0.657 37.801 38.487 -0.048 0.000 1.008 48 N HN 0.340 nan 8.380 nan 0.000 0.424 49 A N 0.984 123.710 122.820 -0.158 0.000 1.933 49 A HA -0.051 4.280 4.320 0.018 0.000 0.218 49 A C 2.355 179.828 177.584 -0.185 0.000 1.175 49 A CA 0.916 52.871 52.037 -0.136 0.000 0.628 49 A CB -0.629 18.298 19.000 -0.122 0.000 0.814 49 A HN 0.238 nan 8.150 nan 0.000 0.444 50 L N -2.469 118.544 121.223 -0.350 0.000 2.156 50 L HA -0.143 4.208 4.340 0.018 0.000 0.208 50 L C 1.714 178.441 176.870 -0.240 0.000 1.095 50 L CA 1.595 56.136 54.840 -0.500 0.000 0.770 50 L CB -0.233 41.319 42.059 -0.845 0.000 0.914 50 L HN 0.433 nan 8.230 nan 0.000 0.439 51 K N -1.423 118.917 120.400 -0.100 0.000 6.211 51 K HA -0.254 4.076 4.320 0.018 0.000 0.464 51 K C 0.184 176.945 176.600 0.268 0.000 0.365 51 K CA 2.074 58.422 56.287 0.101 0.000 1.948 51 K CB -0.756 31.791 32.500 0.078 0.000 0.668 51 K HN 0.383 nan 8.250 nan 0.000 0.711 52 D N -1.847 118.746 120.400 0.322 0.000 2.677 52 D HA 0.419 5.070 4.640 0.018 0.000 0.298 52 D C -1.352 175.200 176.300 0.420 0.000 1.250 52 D CA -0.166 54.016 54.000 0.303 0.000 0.888 52 D CB 0.877 41.781 40.800 0.174 0.000 1.397 52 D HN 0.230 nan 8.370 nan 0.000 0.461 53 N N 0.287 119.123 118.700 0.227 0.000 2.738 53 N HA -0.226 4.525 4.740 0.018 0.000 0.249 53 N C -1.324 174.384 175.510 0.330 0.000 1.047 53 N CA 1.321 54.508 53.050 0.227 0.000 0.707 53 N CB -1.616 37.011 38.487 0.233 0.000 0.937 53 N HN 0.459 nan 8.380 nan 0.000 0.545 54 Y N -3.428 116.918 120.300 0.077 0.000 2.655 54 Y HA 0.781 5.341 4.550 0.018 0.000 0.336 54 Y C -0.548 175.363 175.900 0.019 0.000 1.154 54 Y CA -0.884 57.240 58.100 0.040 0.000 1.055 54 Y CB 1.161 39.608 38.460 -0.022 0.000 1.295 54 Y HN -0.087 nan 8.280 nan 0.000 0.465 55 T N 2.676 117.281 114.554 0.085 0.000 2.956 55 T HA 0.521 4.882 4.350 0.018 0.000 0.312 55 T C -0.989 173.792 174.700 0.136 0.000 1.151 55 T CA -0.591 61.493 62.100 -0.027 0.000 1.024 55 T CB 1.474 70.320 68.868 -0.036 0.000 1.140 55 T HN 0.650 nan 8.240 nan 0.000 0.473 56 I N 2.590 123.230 120.570 0.118 0.000 2.396 56 I HA 0.373 4.554 4.170 0.018 0.000 0.292 56 I C 0.146 176.295 176.117 0.053 0.000 0.999 56 I CA -0.469 60.900 61.300 0.114 0.000 1.310 56 I CB 0.890 38.966 38.000 0.126 0.000 1.404 56 I HN 0.398 nan 8.210 nan 0.000 0.496 57 E N 6.024 126.250 120.200 0.044 0.000 2.279 57 E HA 0.283 4.643 4.350 0.018 0.000 0.252 57 E C -1.122 175.491 176.600 0.021 0.000 0.894 57 E CA -0.548 55.867 56.400 0.025 0.000 0.785 57 E CB 2.340 32.051 29.700 0.019 0.000 1.237 57 E HN 0.203 nan 8.360 nan 0.000 0.418 58 V N 2.703 122.627 119.914 0.017 0.000 2.455 58 V HA 0.191 4.322 4.120 0.018 0.000 0.273 58 V C 0.166 176.265 176.094 0.009 0.000 1.045 58 V CA -0.230 62.078 62.300 0.014 0.000 0.976 58 V CB 0.967 32.797 31.823 0.013 0.000 0.993 58 V HN 0.752 nan 8.190 nan 0.000 0.475 59 C N 5.432 124.737 119.300 0.008 0.000 2.811 59 C HA 0.478 4.948 4.460 0.018 0.000 0.352 59 C C -0.481 174.511 174.990 0.004 0.000 1.098 59 C CA -1.014 58.006 59.018 0.005 0.000 1.295 59 C CB 1.477 29.219 27.740 0.004 0.000 1.758 59 C HN 0.948 nan 8.230 nan 0.000 0.488 60 N N 4.164 122.866 118.700 0.003 0.000 2.485 60 N HA 0.419 5.169 4.740 0.018 0.000 0.243 60 N C 0.925 176.435 175.510 0.001 0.000 0.987 60 N CA -0.456 52.595 53.050 0.002 0.000 0.940 60 N CB 0.657 39.145 38.487 0.002 0.000 1.122 60 N HN 0.693 nan 8.380 nan 0.000 0.509 61 L N 2.375 123.598 121.223 -0.000 0.000 2.083 61 L HA -0.109 4.241 4.340 0.018 0.000 0.209 61 L C 2.260 179.129 176.870 -0.001 0.000 1.083 61 L CA 1.108 55.947 54.840 -0.001 0.000 0.752 61 L CB -0.627 41.431 42.059 -0.002 0.000 0.899 61 L HN 0.645 nan 8.230 nan 0.000 0.433 62 A N 0.134 122.952 122.820 -0.003 0.000 2.009 62 A HA -0.248 4.083 4.320 0.018 0.000 0.222 62 A C 1.340 178.924 177.584 -0.000 0.000 1.175 62 A CA 1.600 53.635 52.037 -0.004 0.000 0.651 62 A CB -0.831 18.166 19.000 -0.005 0.000 0.815 62 A HN 0.509 nan 8.150 nan 0.000 0.459 63 N N -0.486 118.215 118.700 0.002 0.000 2.422 63 N HA 0.302 5.053 4.740 0.018 0.000 0.264 63 N C 1.032 176.546 175.510 0.006 0.000 1.063 63 N CA 0.766 53.818 53.050 0.004 0.000 0.959 63 N CB 1.332 39.821 38.487 0.003 0.000 1.087 63 N HN 0.313 nan 8.380 nan 0.000 0.483 64 K N 3.190 123.596 120.400 0.010 0.000 2.063 64 K HA -0.188 4.143 4.320 0.018 0.000 0.208 64 K C 2.011 178.616 176.600 0.009 0.000 1.048 64 K CA 2.265 58.562 56.287 0.015 0.000 0.928 64 K CB -1.588 30.927 32.500 0.025 0.000 0.713 64 K HN 0.797 nan 8.250 nan 0.000 0.442 65 E N 0.870 121.074 120.200 0.006 0.000 2.153 65 E HA -0.185 4.176 4.350 0.018 0.000 0.194 65 E C 1.955 178.554 176.600 -0.002 0.000 0.988 65 E CA 1.492 57.894 56.400 0.002 0.000 0.811 65 E CB -0.430 29.271 29.700 0.003 0.000 0.746 65 E HN 0.859 nan 8.360 nan 0.000 0.466 66 E N -1.002 119.198 120.200 -0.001 0.000 2.107 66 E HA -0.070 4.290 4.350 0.018 0.000 0.191 66 E C 2.179 178.776 176.600 -0.006 0.000 0.982 66 E CA 0.859 57.258 56.400 -0.002 0.000 0.809 66 E CB -0.272 29.428 29.700 -0.000 0.000 0.756 66 E HN 0.642 nan 8.360 nan 0.000 0.459 67 C N -0.308 118.988 119.300 -0.006 0.000 2.413 67 C HA -0.131 4.340 4.460 0.018 0.000 0.276 67 C C 2.981 177.957 174.990 -0.023 0.000 1.236 67 C CA 1.207 60.217 59.018 -0.013 0.000 1.735 67 C CB -0.886 26.847 27.740 -0.011 0.000 2.031 67 C HN 0.453 nan 8.230 nan 0.000 0.474 68 S N 0.282 115.969 115.700 -0.021 0.000 2.382 68 S HA -0.145 4.336 4.470 0.018 0.000 0.228 68 S C 1.717 176.303 174.600 -0.023 0.000 1.027 68 S CA 1.471 59.654 58.200 -0.028 0.000 0.991 68 S CB -0.553 62.635 63.200 -0.020 0.000 0.823 68 S HN 0.678 nan 8.310 nan 0.000 0.469 69 N N 0.533 119.224 118.700 -0.015 0.000 2.270 69 N HA -0.059 4.691 4.740 0.018 0.000 0.181 69 N C 1.699 177.202 175.510 -0.012 0.000 1.016 69 N CA 1.001 54.044 53.050 -0.012 0.000 0.870 69 N CB -0.209 38.274 38.487 -0.007 0.000 0.979 69 N HN 0.289 nan 8.380 nan 0.000 0.431 70 L N 1.919 123.135 121.223 -0.012 0.000 2.013 70 L HA -0.168 4.183 4.340 0.018 0.000 0.212 70 L C 1.876 178.739 176.870 -0.012 0.000 1.073 70 L CA 1.583 56.417 54.840 -0.010 0.000 0.753 70 L CB -0.628 41.426 42.059 -0.009 0.000 0.890 70 L HN 0.095 nan 8.230 nan 0.000 0.432 71 I N -0.330 120.228 120.570 -0.019 0.000 2.202 71 I HA -0.214 3.966 4.170 0.018 0.000 0.242 71 I C 2.802 178.909 176.117 -0.017 0.000 1.091 71 I CA 1.582 62.869 61.300 -0.022 0.000 1.368 71 I CB -1.896 36.082 38.000 -0.035 0.000 1.058 71 I HN 0.539 nan 8.210 nan 0.000 0.410 72 S N 1.449 117.138 115.700 -0.018 0.000 2.365 72 S HA -0.286 4.194 4.470 0.018 0.000 0.225 72 S C 2.027 176.621 174.600 -0.010 0.000 1.039 72 S CA 1.497 59.689 58.200 -0.014 0.000 1.033 72 S CB -0.758 62.434 63.200 -0.014 0.000 0.887 72 S HN 0.352 nan 8.310 nan 0.000 0.447 73 K N 1.875 122.270 120.400 -0.009 0.000 2.448 73 K HA -0.104 4.226 4.320 0.018 0.000 0.200 73 K C 0.628 177.225 176.600 -0.005 0.000 1.045 73 K CA 1.382 57.665 56.287 -0.006 0.000 0.933 73 K CB -0.509 31.988 32.500 -0.005 0.000 0.755 73 K HN 0.776 nan 8.250 nan 0.000 0.481 74 T N -3.824 110.727 114.554 -0.005 0.000 2.807 74 T HA 0.333 4.693 4.350 0.018 0.000 0.279 74 T C 0.550 175.249 174.700 -0.002 0.000 0.993 74 T CA -0.959 61.141 62.100 -0.002 0.000 0.970 74 T CB 2.082 70.951 68.868 0.001 0.000 0.950 74 T HN -0.169 nan 8.240 nan 0.000 0.441 75 S N 2.501 118.201 115.700 -0.000 0.000 2.438 75 S HA 0.200 4.680 4.470 0.018 0.000 0.220 75 S C 0.839 175.442 174.600 0.005 0.000 1.045 75 S CA -0.044 58.156 58.200 0.000 0.000 0.940 75 S CB -0.116 63.083 63.200 -0.002 0.000 0.863 75 S HN 0.804 nan 8.310 nan 0.000 0.539 76 N N 1.688 120.392 118.700 0.008 0.000 2.499 76 N HA 0.428 5.179 4.740 0.018 0.000 0.281 76 N C -1.168 174.355 175.510 0.021 0.000 1.098 76 N CA -0.047 53.013 53.050 0.016 0.000 0.979 76 N CB 1.793 40.289 38.487 0.016 0.000 1.121 76 N HN 0.124 nan 8.380 nan 0.000 0.466 77 L N 2.154 123.395 121.223 0.030 0.000 2.620 77 L HA 0.287 4.637 4.340 0.018 0.000 0.261 77 L C -0.127 176.775 176.870 0.053 0.000 0.978 77 L CA -0.148 54.710 54.840 0.031 0.000 0.897 77 L CB 1.274 43.339 42.059 0.011 0.000 1.207 77 L HN 0.450 nan 8.230 nan 0.000 0.425 78 D N 4.275 124.723 120.400 0.079 0.000 2.324 78 D HA 0.283 4.933 4.640 0.018 0.000 0.212 78 D C 0.152 176.475 176.300 0.040 0.000 0.984 78 D CA 1.044 55.128 54.000 0.140 0.000 0.885 78 D CB 1.236 42.192 40.800 0.260 0.000 0.996 78 D HN 0.339 nan 8.370 nan 0.000 0.505 79 I N 1.481 122.066 120.570 0.024 0.000 2.478 79 I HA 0.196 4.376 4.170 0.018 0.000 0.287 79 I C -1.262 174.848 176.117 -0.011 0.000 1.042 79 I CA -0.885 60.409 61.300 -0.010 0.000 1.067 79 I CB 2.845 40.852 38.000 0.011 0.000 1.233 79 I HN -0.216 nan 8.210 nan 0.000 0.431 80 L N 8.376 129.580 121.223 -0.032 0.000 2.322 80 L HA 0.695 5.046 4.340 0.018 0.000 0.281 80 L C -1.039 175.816 176.870 -0.026 0.000 1.014 80 L CA -0.392 54.433 54.840 -0.026 0.000 0.815 80 L CB 1.729 43.767 42.059 -0.036 0.000 1.247 80 L HN 0.334 nan 8.230 nan 0.000 0.421 81 V N 4.625 124.531 119.914 -0.013 0.000 2.376 81 V HA 0.292 4.423 4.120 0.018 0.000 0.287 81 V C -0.480 175.609 176.094 -0.009 0.000 1.015 81 V CA -0.554 61.739 62.300 -0.011 0.000 0.834 81 V CB 1.196 33.018 31.823 -0.002 0.000 1.001 81 V HN 0.863 nan 8.190 nan 0.000 0.428 82 C N 5.563 124.855 119.300 -0.013 0.000 2.200 82 C HA 0.336 4.806 4.460 0.018 0.000 0.328 82 C C 0.961 175.948 174.990 -0.006 0.000 1.148 82 C CA -0.905 58.107 59.018 -0.009 0.000 1.624 82 C CB -1.426 26.307 27.740 -0.011 0.000 2.167 82 C HN 0.786 nan 8.230 nan 0.000 0.484 83 N N 1.496 120.195 118.700 -0.002 0.000 2.503 83 N HA 0.353 5.103 4.740 0.018 0.000 0.267 83 N C 0.160 175.672 175.510 0.003 0.000 1.214 83 N CA -0.021 53.029 53.050 0.001 0.000 0.959 83 N CB 1.161 39.650 38.487 0.003 0.000 1.142 83 N HN 0.754 nan 8.380 nan 0.000 0.455 84 A N 0.929 123.753 122.820 0.007 0.000 2.488 84 A HA 0.506 4.837 4.320 0.018 0.000 0.249 84 A C 0.945 178.540 177.584 0.018 0.000 1.083 84 A CA 0.644 52.690 52.037 0.016 0.000 0.768 84 A CB -0.527 18.492 19.000 0.032 0.000 1.017 84 A HN 0.878 nan 8.150 nan 0.000 0.496 100 F N 1.177 121.096 119.950 -0.051 0.000 2.065 100 F HA -0.110 4.426 4.527 0.015 0.000 0.298 100 F C 1.921 177.674 175.800 -0.079 0.000 1.112 100 F CA 2.749 60.708 58.000 -0.068 0.000 1.212 100 F CB 0.228 39.201 39.000 -0.044 0.000 0.975 100 F HN 0.506 nan 8.300 nan 0.000 0.476 101 D N 0.047 120.530 120.400 0.139 0.000 2.182 101 D HA -0.206 4.445 4.640 0.018 0.000 0.201 101 D C 2.166 178.425 176.300 -0.068 0.000 0.986 101 D CA 1.310 55.337 54.000 0.045 0.000 0.847 101 D CB -0.380 40.462 40.800 0.069 0.000 0.942 101 D HN 0.337 nan 8.370 nan 0.000 0.467 102 K N 0.313 120.664 120.400 -0.080 0.000 2.025 102 K HA -0.067 4.264 4.320 0.018 0.000 0.207 102 K C 1.955 178.452 176.600 -0.172 0.000 1.049 102 K CA 0.622 56.851 56.287 -0.097 0.000 0.933 102 K CB 0.087 32.545 32.500 -0.069 0.000 0.714 102 K HN -0.065 nan 8.250 nan 0.000 0.438 103 V N 1.276 121.017 119.914 -0.288 0.000 2.358 103 V HA -0.235 3.896 4.120 0.018 0.000 0.246 103 V C 2.166 178.045 176.094 -0.357 0.000 1.047 103 V CA 1.309 63.361 62.300 -0.415 0.000 1.035 103 V CB -0.338 31.056 31.823 -0.716 0.000 0.658 103 V HN 0.250 nan 8.190 nan 0.000 0.452 104 I N 0.604 120.935 120.570 -0.398 0.000 2.179 104 I HA -0.197 3.984 4.170 0.018 0.000 0.242 104 I C 2.114 178.133 176.117 -0.163 0.000 1.088 104 I CA 1.546 62.661 61.300 -0.307 0.000 1.357 104 I CB -0.747 37.057 38.000 -0.327 0.000 1.051 104 I HN 0.297 nan 8.210 nan 0.000 0.409 105 D N -0.032 120.292 120.400 -0.126 0.000 2.144 105 D HA -0.107 4.544 4.640 0.018 0.000 0.200 105 D C 2.280 178.547 176.300 -0.056 0.000 0.978 105 D CA 1.102 55.063 54.000 -0.065 0.000 0.833 105 D CB -0.019 40.755 40.800 -0.043 0.000 0.961 105 D HN 0.184 nan 8.370 nan 0.000 0.470 106 I N 0.836 121.358 120.570 -0.081 0.000 2.296 106 I HA -0.101 4.079 4.170 0.018 0.000 0.242 106 I C 1.502 177.588 176.117 -0.052 0.000 1.087 106 I CA 0.833 62.099 61.300 -0.057 0.000 1.393 106 I CB -0.898 37.066 38.000 -0.060 0.000 1.093 106 I HN -0.070 nan 8.210 nan 0.000 0.421 107 N N 0.399 119.047 118.700 -0.086 0.000 2.494 107 N HA -0.060 4.691 4.740 0.018 0.000 0.182 107 N C 1.513 176.995 175.510 -0.046 0.000 1.076 107 N CA 0.686 53.697 53.050 -0.065 0.000 0.908 107 N CB 0.399 38.829 38.487 -0.095 0.000 0.967 107 N HN 0.266 nan 8.380 nan 0.000 0.449 108 L N -0.430 120.764 121.223 -0.048 0.000 2.658 108 L HA 0.267 4.618 4.340 0.018 0.000 0.201 108 L C 1.458 178.345 176.870 0.028 0.000 1.050 108 L CA 0.838 55.667 54.840 -0.018 0.000 0.893 108 L CB -0.061 41.966 42.059 -0.053 0.000 1.503 108 L HN -0.274 nan 8.230 nan 0.000 0.485 109 K N 0.096 120.504 120.400 0.014 0.000 2.097 109 K HA 0.032 4.362 4.320 0.018 0.000 0.205 109 K C 1.978 178.641 176.600 0.105 0.000 1.050 109 K CA 1.274 57.601 56.287 0.067 0.000 0.938 109 K CB -0.220 32.298 32.500 0.031 0.000 0.718 109 K HN 0.419 nan 8.250 nan 0.000 0.442 110 A N 2.189 125.039 122.820 0.049 0.000 1.883 110 A HA -0.220 4.111 4.320 0.018 0.000 0.217 110 A C 1.832 179.439 177.584 0.038 0.000 1.186 110 A CA 1.775 53.833 52.037 0.034 0.000 0.624 110 A CB -0.543 18.462 19.000 0.009 0.000 0.822 110 A HN 0.232 nan 8.150 nan 0.000 0.444 111 N N -0.978 117.749 118.700 0.045 0.000 2.120 111 N HA -0.143 4.608 4.740 0.018 0.000 0.188 111 N C 1.431 176.979 175.510 0.063 0.000 1.024 111 N CA 1.439 54.512 53.050 0.038 0.000 0.852 111 N CB -0.664 37.843 38.487 0.033 0.000 1.003 111 N HN 0.500 nan 8.380 nan 0.000 0.424 112 F N 1.966 121.903 119.950 -0.022 0.000 2.063 112 F HA -0.175 4.362 4.527 0.016 0.000 0.298 112 F C 2.127 177.918 175.800 -0.015 0.000 1.109 112 F CA 1.309 59.298 58.000 -0.018 0.000 1.212 112 F CB -0.549 38.441 39.000 -0.017 0.000 0.973 112 F HN -0.056 nan 8.300 nan 0.000 0.480 113 I N -0.238 120.251 120.570 -0.134 0.000 2.202 113 I HA -0.328 3.853 4.170 0.018 0.000 0.242 113 I C 2.428 178.421 176.117 -0.208 0.000 1.091 113 I CA 1.264 62.427 61.300 -0.228 0.000 1.368 113 I CB -0.557 37.413 38.000 -0.051 0.000 1.058 113 I HN 0.175 nan 8.210 nan 0.000 0.410 114 L N 0.261 121.414 121.223 -0.116 0.000 2.012 114 L HA -0.264 4.087 4.340 0.018 0.000 0.210 114 L C 2.253 179.049 176.870 -0.123 0.000 1.073 114 L CA 1.767 56.551 54.840 -0.092 0.000 0.748 114 L CB -0.858 41.171 42.059 -0.051 0.000 0.891 114 L HN 0.360 nan 8.230 nan 0.000 0.431 115 N N -0.454 118.159 118.700 -0.145 0.000 2.080 115 N HA -0.205 4.546 4.740 0.018 0.000 0.189 115 N C 2.037 177.428 175.510 -0.198 0.000 1.036 115 N CA 0.923 53.890 53.050 -0.138 0.000 0.846 115 N CB -0.073 38.358 38.487 -0.093 0.000 1.015 115 N HN 0.263 nan 8.380 nan 0.000 0.423 116 R N 1.452 121.735 120.500 -0.362 0.000 2.083 116 R HA -0.128 4.222 4.340 0.018 0.000 0.237 116 R C 1.647 177.814 176.300 -0.223 0.000 1.137 116 R CA 1.320 57.193 56.100 -0.377 0.000 0.951 116 R CB 0.044 29.911 30.300 -0.722 0.000 0.851 116 R HN 0.198 nan 8.270 nan 0.000 0.434 117 E N 0.163 120.242 120.200 -0.202 0.000 2.110 117 E HA -0.145 4.215 4.350 0.018 0.000 0.193 117 E C 1.820 178.365 176.600 -0.092 0.000 0.988 117 E CA 1.246 57.572 56.400 -0.124 0.000 0.804 117 E CB -0.216 29.422 29.700 -0.102 0.000 0.745 117 E HN 0.455 nan 8.360 nan 0.000 0.458 118 A N 1.062 123.825 122.820 -0.094 0.000 1.930 118 A HA -0.101 4.229 4.320 0.018 0.000 0.217 118 A C 2.335 179.878 177.584 -0.067 0.000 1.175 118 A CA 0.835 52.831 52.037 -0.069 0.000 0.627 118 A CB -0.581 18.379 19.000 -0.067 0.000 0.815 118 A HN 0.157 nan 8.150 nan 0.000 0.443 119 I N -0.290 120.231 120.570 -0.081 0.000 2.208 119 I HA -0.311 3.870 4.170 0.018 0.000 0.245 119 I C 2.454 178.539 176.117 -0.053 0.000 1.097 119 I CA 1.654 62.913 61.300 -0.069 0.000 1.363 119 I CB -0.245 37.711 38.000 -0.073 0.000 1.051 119 I HN 0.301 nan 8.210 nan 0.000 0.413 120 K N 0.643 121.008 120.400 -0.057 0.000 2.063 120 K HA -0.220 4.111 4.320 0.018 0.000 0.208 120 K C 2.131 178.713 176.600 -0.030 0.000 1.048 120 K CA 1.462 57.724 56.287 -0.042 0.000 0.928 120 K CB -0.123 32.350 32.500 -0.046 0.000 0.713 120 K HN 0.319 nan 8.250 nan 0.000 0.442 121 K N 0.319 120.701 120.400 -0.032 0.000 2.031 121 K HA -0.021 4.310 4.320 0.018 0.000 0.205 121 K C 2.129 178.723 176.600 -0.010 0.000 1.049 121 K CA 1.299 57.575 56.287 -0.018 0.000 0.939 121 K CB -0.041 32.448 32.500 -0.018 0.000 0.717 121 K HN 0.109 nan 8.250 nan 0.000 0.438 122 M N 0.589 120.177 119.600 -0.019 0.000 2.296 122 M HA -0.107 4.384 4.480 0.018 0.000 0.265 122 M C 1.774 178.070 176.300 -0.007 0.000 1.064 122 M CA 0.801 56.094 55.300 -0.013 0.000 1.109 122 M CB -0.115 32.457 32.600 -0.048 0.000 1.396 122 M HN 0.046 nan 8.290 nan 0.000 0.430 123 I N 0.768 121.329 120.570 -0.015 0.000 2.264 123 I HA -0.283 3.897 4.170 0.018 0.000 0.248 123 I C 2.237 178.356 176.117 0.003 0.000 1.111 123 I CA 1.761 63.055 61.300 -0.009 0.000 1.382 123 I CB -1.275 36.716 38.000 -0.014 0.000 1.060 123 I HN 0.402 nan 8.210 nan 0.000 0.418 124 Q N 0.074 119.876 119.800 0.004 0.000 2.167 124 Q HA -0.146 4.204 4.340 0.018 0.000 0.202 124 Q C 1.689 177.700 176.000 0.018 0.000 0.970 124 Q CA 1.020 56.828 55.803 0.008 0.000 0.855 124 Q CB 0.036 28.777 28.738 0.005 0.000 0.911 124 Q HN 0.320 nan 8.270 nan 0.000 0.438 125 K N 0.064 120.484 120.400 0.033 0.000 2.404 125 K HA 0.136 4.467 4.320 0.018 0.000 0.194 125 K C -0.015 176.630 176.600 0.076 0.000 1.023 125 K CA 0.045 56.364 56.287 0.053 0.000 1.094 125 K CB 0.478 33.026 32.500 0.080 0.000 0.841 125 K HN 0.125 nan 8.250 nan 0.000 0.523 126 R N 0.099 120.635 120.500 0.059 0.000 3.502 126 R HA -0.244 4.107 4.340 0.018 0.000 0.266 126 R C -0.916 175.465 176.300 0.136 0.000 1.077 126 R CA 0.769 56.907 56.100 0.063 0.000 0.718 126 R CB -1.861 28.469 30.300 0.049 0.000 1.120 126 R HN 0.249 nan 8.270 nan 0.000 0.457 127 Y N -1.228 119.060 120.300 -0.021 0.000 2.558 127 Y HA 0.565 5.127 4.550 0.020 0.000 0.333 127 Y C -0.067 175.817 175.900 -0.026 0.000 1.125 127 Y CA 0.229 58.315 58.100 -0.023 0.000 1.039 127 Y CB 2.231 40.678 38.460 -0.021 0.000 1.331 127 Y HN 0.188 nan 8.280 nan 0.000 0.456 128 G N 4.204 112.435 108.800 -0.949 0.000 2.340 128 G HA2 0.483 4.453 3.960 0.018 0.000 0.300 128 G HA3 0.483 4.453 3.960 0.018 0.000 0.300 128 G C -2.481 172.094 174.900 -0.541 0.000 1.488 128 G CA -1.270 43.463 45.100 -0.611 0.000 0.878 128 G HN 0.488 nan 8.290 nan 0.000 0.618 129 R N 0.048 120.349 120.500 -0.332 0.000 2.538 129 R HA 0.580 4.931 4.340 0.018 0.000 0.292 129 R C -0.976 175.241 176.300 -0.138 0.000 1.008 129 R CA -0.692 55.271 56.100 -0.228 0.000 0.896 129 R CB 1.848 32.035 30.300 -0.190 0.000 1.187 129 R HN 0.524 nan 8.270 nan 0.000 0.440 130 I N 4.470 124.969 120.570 -0.117 0.000 2.418 130 I HA 0.441 4.621 4.170 0.018 0.000 0.287 130 I C -0.482 175.593 176.117 -0.069 0.000 1.008 130 I CA -0.895 60.357 61.300 -0.081 0.000 1.104 130 I CB 1.815 39.772 38.000 -0.073 0.000 1.264 130 I HN 0.388 nan 8.210 nan 0.000 0.438 131 I N 6.306 126.844 120.570 -0.054 0.000 2.410 131 I HA 0.316 4.497 4.170 0.018 0.000 0.286 131 I C -0.449 175.648 176.117 -0.033 0.000 1.009 131 I CA -0.346 60.926 61.300 -0.046 0.000 1.111 131 I CB 1.329 39.303 38.000 -0.043 0.000 1.262 131 I HN 0.428 nan 8.210 nan 0.000 0.443 132 N N 7.386 126.068 118.700 -0.031 0.000 2.419 132 N HA 0.543 5.294 4.740 0.018 0.000 0.277 132 N C -0.763 174.732 175.510 -0.025 0.000 1.006 132 N CA -0.331 52.706 53.050 -0.022 0.000 0.923 132 N CB 2.157 40.635 38.487 -0.016 0.000 1.140 132 N HN 0.443 nan 8.380 nan 0.000 0.488 133 I N 1.331 121.891 120.570 -0.018 0.000 2.339 133 I HA 0.164 4.344 4.170 0.018 0.000 0.290 133 I C 0.688 176.797 176.117 -0.013 0.000 0.994 133 I CA -0.656 60.632 61.300 -0.019 0.000 1.191 133 I CB 1.247 39.241 38.000 -0.011 0.000 1.343 133 I HN 0.403 nan 8.210 nan 0.000 0.458 134 S N 3.892 119.581 115.700 -0.019 0.000 2.601 134 S HA 0.420 4.900 4.470 0.018 0.000 0.271 134 S C 0.261 174.858 174.600 -0.005 0.000 1.305 134 S CA -0.909 57.287 58.200 -0.007 0.000 1.022 134 S CB 1.294 64.489 63.200 -0.009 0.000 0.940 134 S HN 0.664 nan 8.310 nan 0.000 0.525 135 S N 1.504 117.214 115.700 0.018 0.000 2.584 135 S HA 0.353 4.833 4.470 0.018 0.000 0.270 135 S C 0.248 174.802 174.600 -0.077 0.000 1.346 135 S CA -0.854 57.346 58.200 0.000 0.000 1.018 135 S CB -0.360 62.888 63.200 0.080 0.000 0.899 135 S HN 0.652 nan 8.310 nan 0.000 0.542 136 I N 1.378 121.869 120.570 -0.132 0.000 2.634 136 I HA 0.068 4.248 4.170 0.018 0.000 0.284 136 I C -0.007 175.884 176.117 -0.376 0.000 1.124 136 I CA -0.564 60.599 61.300 -0.228 0.000 1.417 136 I CB 0.587 38.474 38.000 -0.189 0.000 1.396 136 I HN 0.408 nan 8.210 nan 0.000 0.571 137 V N 6.196 125.764 119.914 -0.578 0.000 2.540 137 V HA 0.072 4.203 4.120 0.018 0.000 0.297 137 V C 1.188 176.750 176.094 -0.888 0.000 1.024 137 V CA -0.125 61.739 62.300 -0.725 0.000 1.105 137 V CB 0.174 31.474 31.823 -0.871 0.000 0.938 137 V HN 0.963 nan 8.190 nan 0.000 0.482 142 N N 2.633 121.405 118.700 0.119 0.000 2.096 142 N HA -0.183 4.568 4.740 0.018 0.000 0.198 142 N C 0.769 176.316 175.510 0.062 0.000 1.017 142 N CA 2.510 55.616 53.050 0.093 0.000 0.889 142 N CB -1.448 37.080 38.487 0.068 0.000 1.081 142 N HN 0.515 nan 8.380 nan 0.000 0.549 143 P HA 0.280 nan 4.420 nan 0.000 0.252 143 P C 1.013 178.345 177.300 0.054 0.000 1.218 143 P CA 1.288 64.418 63.100 0.049 0.000 0.807 143 P CB 0.121 31.851 31.700 0.049 0.000 1.072 144 G N 0.834 109.667 108.800 0.055 0.000 2.645 144 G HA2 -0.234 3.736 3.960 0.018 0.000 0.239 144 G HA3 -0.234 3.736 3.960 0.018 0.000 0.239 144 G C -0.704 174.248 174.900 0.086 0.000 1.331 144 G CA -0.616 44.515 45.100 0.053 0.000 0.890 144 G HN 0.383 nan 8.290 nan 0.000 0.572 145 Q N 0.051 119.921 119.800 0.117 0.000 2.364 145 Q HA 0.454 4.804 4.340 0.018 0.000 0.267 145 Q C 1.851 177.958 176.000 0.179 0.000 0.999 145 Q CA 0.328 56.229 55.803 0.164 0.000 0.886 145 Q CB 0.949 29.830 28.738 0.238 0.000 1.243 145 Q HN 1.305 nan 8.270 nan 0.000 0.415 146 A N 3.184 126.108 122.820 0.172 0.000 1.958 146 A HA -0.313 4.017 4.320 0.018 0.000 0.221 146 A C 1.595 179.317 177.584 0.230 0.000 1.178 146 A CA 2.238 54.399 52.037 0.206 0.000 0.642 146 A CB -0.675 18.457 19.000 0.220 0.000 0.816 146 A HN 0.948 nan 8.150 nan 0.000 0.453 147 N N -1.189 117.602 118.700 0.152 0.000 2.106 147 N HA -0.171 4.580 4.740 0.018 0.000 0.188 147 N C 1.497 176.826 175.510 -0.301 0.000 1.029 147 N CA 2.062 54.959 53.050 -0.254 0.000 0.848 147 N CB -0.938 37.321 38.487 -0.381 0.000 1.007 147 N HN 0.538 nan 8.380 nan 0.000 0.423 148 Y N 0.533 120.778 120.300 -0.092 0.000 2.200 148 Y HA -0.046 4.513 4.550 0.015 0.000 0.290 148 Y C 2.922 178.790 175.900 -0.054 0.000 1.137 148 Y CA 0.960 59.011 58.100 -0.080 0.000 1.163 148 Y CB -0.814 37.613 38.460 -0.055 0.000 0.988 148 Y HN 0.276 nan 8.280 nan 0.000 0.518 149 C N -0.111 119.273 119.300 0.140 0.000 2.432 149 C HA -0.152 4.318 4.460 0.018 0.000 0.277 149 C C 3.003 178.027 174.990 0.057 0.000 1.249 149 C CA 1.273 60.345 59.018 0.089 0.000 1.725 149 C CB -1.421 26.375 27.740 0.094 0.000 2.028 149 C HN 0.585 nan 8.230 nan 0.000 0.477 150 A N 0.754 123.606 122.820 0.054 0.000 1.908 150 A HA -0.171 4.159 4.320 0.018 0.000 0.218 150 A C 2.389 179.954 177.584 -0.031 0.000 1.181 150 A CA 2.825 54.887 52.037 0.042 0.000 0.627 150 A CB -1.101 17.973 19.000 0.123 0.000 0.818 150 A HN 0.893 nan 8.150 nan 0.000 0.445 151 S N -0.109 115.527 115.700 -0.107 0.000 2.387 151 S HA -0.169 4.312 4.470 0.018 0.000 0.226 151 S C 1.950 176.524 174.600 -0.043 0.000 1.026 151 S CA 1.427 59.556 58.200 -0.118 0.000 0.972 151 S CB -0.349 62.729 63.200 -0.205 0.000 0.814 151 S HN 0.652 nan 8.310 nan 0.000 0.477 152 K N 1.989 122.385 120.400 -0.006 0.000 2.002 152 K HA -0.033 4.297 4.320 0.018 0.000 0.209 152 K C 2.328 178.937 176.600 0.015 0.000 1.048 152 K CA 1.329 57.625 56.287 0.015 0.000 0.930 152 K CB -0.796 31.726 32.500 0.038 0.000 0.714 152 K HN 0.394 nan 8.250 nan 0.000 0.438 153 A N 0.833 123.667 122.820 0.023 0.000 1.883 153 A HA -0.087 4.243 4.320 0.018 0.000 0.217 153 A C 2.457 180.049 177.584 0.014 0.000 1.186 153 A CA 2.006 54.059 52.037 0.027 0.000 0.624 153 A CB -1.524 17.497 19.000 0.034 0.000 0.822 153 A HN 0.598 nan 8.150 nan 0.000 0.444 154 G N -0.403 108.399 108.800 0.004 0.000 2.442 154 G HA2 -0.190 3.781 3.960 0.018 0.000 0.219 154 G HA3 -0.190 3.781 3.960 0.018 0.000 0.219 154 G C 1.475 176.373 174.900 -0.003 0.000 1.141 154 G CA 1.291 46.388 45.100 -0.005 0.000 0.763 154 G HN 0.486 nan 8.290 nan 0.000 0.554 155 L N 0.454 121.675 121.223 -0.003 0.000 2.141 155 L HA 0.200 4.550 4.340 0.018 0.000 0.209 155 L C 2.584 179.457 176.870 0.006 0.000 1.094 155 L CA 1.117 55.960 54.840 0.004 0.000 0.763 155 L CB -0.201 41.857 42.059 -0.002 0.000 0.908 155 L HN 0.261 nan 8.230 nan 0.000 0.437 156 I N -1.183 119.389 120.570 0.003 0.000 2.333 156 I HA -0.120 4.060 4.170 0.018 0.000 0.246 156 I C 2.391 178.512 176.117 0.007 0.000 1.106 156 I CA 1.029 62.330 61.300 0.002 0.000 1.411 156 I CB -0.906 37.098 38.000 0.007 0.000 1.082 156 I HN 0.360 nan 8.210 nan 0.000 0.420 157 G N 0.720 109.524 108.800 0.008 0.000 2.418 157 G HA2 -0.287 3.683 3.960 0.018 0.000 0.217 157 G HA3 -0.287 3.683 3.960 0.018 0.000 0.217 157 G C 1.742 176.647 174.900 0.007 0.000 1.158 157 G CA 0.559 45.661 45.100 0.003 0.000 0.771 157 G HN 0.249 nan 8.290 nan 0.000 0.545 158 M N 0.590 120.198 119.600 0.014 0.000 2.080 158 M HA -0.117 4.374 4.480 0.018 0.000 0.260 158 M C 2.574 178.902 176.300 0.046 0.000 1.068 158 M CA 2.051 57.374 55.300 0.038 0.000 1.109 158 M CB -0.441 32.194 32.600 0.059 0.000 1.342 158 M HN 0.227 nan 8.290 nan 0.000 0.405 159 T N 1.120 115.690 114.554 0.028 0.000 2.684 159 T HA -0.169 4.191 4.350 0.018 0.000 0.267 159 T C 1.647 176.358 174.700 0.019 0.000 1.036 159 T CA 1.869 63.979 62.100 0.017 0.000 1.148 159 T CB -0.221 68.646 68.868 -0.002 0.000 0.863 159 T HN 0.467 nan 8.240 nan 0.000 0.436 160 K N 1.046 121.457 120.400 0.018 0.000 2.063 160 K HA -0.100 4.230 4.320 0.018 0.000 0.208 160 K C 2.751 179.380 176.600 0.047 0.000 1.048 160 K CA 1.536 57.839 56.287 0.027 0.000 0.928 160 K CB -0.346 32.163 32.500 0.015 0.000 0.713 160 K HN 0.231 nan 8.250 nan 0.000 0.442 161 S N 1.142 116.863 115.700 0.036 0.000 2.356 161 S HA -0.083 4.398 4.470 0.018 0.000 0.223 161 S C 1.941 176.595 174.600 0.091 0.000 1.032 161 S CA 0.929 59.156 58.200 0.044 0.000 1.005 161 S CB -0.205 63.009 63.200 0.023 0.000 0.867 161 S HN 0.221 nan 8.310 nan 0.000 0.449 162 L N 1.296 122.567 121.223 0.080 0.000 2.201 162 L HA -0.014 4.337 4.340 0.018 0.000 0.212 162 L C 2.874 179.778 176.870 0.056 0.000 1.105 162 L CA 1.122 56.006 54.840 0.074 0.000 0.775 162 L CB -0.650 41.444 42.059 0.058 0.000 0.913 162 L HN 0.437 nan 8.230 nan 0.000 0.440 163 S N -0.240 115.492 115.700 0.053 0.000 2.348 163 S HA -0.287 4.194 4.470 0.018 0.000 0.221 163 S C 2.104 176.736 174.600 0.053 0.000 1.033 163 S CA 1.291 59.509 58.200 0.029 0.000 1.010 163 S CB -0.413 62.801 63.200 0.023 0.000 0.891 163 S HN 0.483 nan 8.310 nan 0.000 0.442 164 Y N 1.914 122.197 120.300 -0.028 0.000 2.165 164 Y HA -0.128 4.432 4.550 0.017 0.000 0.286 164 Y C 2.475 178.364 175.900 -0.018 0.000 1.155 164 Y CA 2.389 60.474 58.100 -0.025 0.000 1.164 164 Y CB -0.447 38.002 38.460 -0.017 0.000 0.978 164 Y HN 0.498 nan 8.280 nan 0.000 0.513 165 E N -0.286 120.022 120.200 0.180 0.000 2.204 165 E HA -0.163 4.198 4.350 0.018 0.000 0.195 165 E C 1.548 178.151 176.600 0.005 0.000 0.990 165 E CA 1.731 58.193 56.400 0.103 0.000 0.821 165 E CB -0.079 29.686 29.700 0.110 0.000 0.750 165 E HN 0.438 nan 8.360 nan 0.000 0.477 166 V N -3.432 116.470 119.914 -0.021 0.000 3.528 166 V HA 0.462 4.593 4.120 0.018 0.000 0.294 166 V C 1.851 177.902 176.094 -0.071 0.000 1.404 166 V CA 0.407 62.681 62.300 -0.044 0.000 1.065 166 V CB 0.319 32.116 31.823 -0.044 0.000 0.904 166 V HN 0.243 nan 8.190 nan 0.000 0.435 167 A N 2.442 125.200 122.820 -0.102 0.000 1.908 167 A HA -0.181 4.149 4.320 0.018 0.000 0.218 167 A C 2.342 179.867 177.584 -0.098 0.000 1.181 167 A CA 2.764 54.728 52.037 -0.122 0.000 0.627 167 A CB -1.167 17.720 19.000 -0.189 0.000 0.818 167 A HN 0.814 nan 8.150 nan 0.000 0.445 168 T N -3.158 111.337 114.554 -0.099 0.000 3.118 168 T HA 0.078 4.438 4.350 0.018 0.000 0.260 168 T C 1.291 175.969 174.700 -0.037 0.000 1.139 168 T CA 0.806 62.867 62.100 -0.064 0.000 1.085 168 T CB -0.175 68.653 68.868 -0.066 0.000 0.934 168 T HN 0.452 nan 8.240 nan 0.000 0.518 169 R N 0.534 121.010 120.500 -0.040 0.000 2.609 169 R HA 0.418 4.769 4.340 0.018 0.000 0.326 169 R C 1.402 177.690 176.300 -0.021 0.000 1.090 169 R CA 0.167 56.253 56.100 -0.024 0.000 1.072 169 R CB 0.105 30.390 30.300 -0.025 0.000 1.330 169 R HN 0.484 nan 8.270 nan 0.000 0.572 170 G N 1.227 110.013 108.800 -0.023 0.000 2.155 170 G HA2 -0.291 3.679 3.960 0.018 0.000 0.257 170 G HA3 -0.291 3.679 3.960 0.018 0.000 0.257 170 G C 0.142 174.977 174.900 -0.107 0.000 0.983 170 G CA 0.086 45.177 45.100 -0.014 0.000 0.676 170 G HN 0.309 nan 8.290 nan 0.000 0.528 171 I N 1.640 122.135 120.570 -0.125 0.000 2.377 171 I HA 0.491 4.672 4.170 0.018 0.000 0.293 171 I C 0.806 176.830 176.117 -0.155 0.000 0.987 171 I CA -0.274 60.916 61.300 -0.183 0.000 1.185 171 I CB 1.912 39.833 38.000 -0.132 0.000 1.341 171 I HN 0.229 nan 8.210 nan 0.000 0.455 172 T N 3.473 117.917 114.554 -0.184 0.000 2.867 172 T HA 0.714 5.075 4.350 0.018 0.000 0.282 172 T C -0.547 174.080 174.700 -0.121 0.000 1.000 172 T CA -0.673 61.343 62.100 -0.140 0.000 1.042 172 T CB 1.641 70.423 68.868 -0.144 0.000 0.973 172 T HN 0.229 nan 8.240 nan 0.000 0.465 173 V N 4.192 124.053 119.914 -0.087 0.000 2.409 173 V HA 0.553 4.684 4.120 0.018 0.000 0.290 173 V C -0.543 175.518 176.094 -0.055 0.000 1.017 173 V CA -0.911 61.350 62.300 -0.066 0.000 0.841 173 V CB 1.006 32.805 31.823 -0.041 0.000 1.003 173 V HN 0.958 nan 8.190 nan 0.000 0.426 174 N N 2.254 120.919 118.700 -0.059 0.000 2.571 174 N HA 0.849 5.599 4.740 0.018 0.000 0.273 174 N C -0.798 174.682 175.510 -0.049 0.000 1.340 174 N CA -0.505 52.514 53.050 -0.053 0.000 0.789 174 N CB 2.851 41.302 38.487 -0.061 0.000 1.514 174 N HN 0.738 nan 8.380 nan 0.000 0.499 175 A N 0.518 123.305 122.820 -0.055 0.000 2.365 175 A HA 0.669 4.999 4.320 0.018 0.000 0.318 175 A C -0.761 176.772 177.584 -0.086 0.000 1.091 175 A CA -0.550 51.448 52.037 -0.065 0.000 0.763 175 A CB 1.063 20.021 19.000 -0.070 0.000 1.248 175 A HN 0.315 nan 8.150 nan 0.000 0.442 176 V N 1.337 121.207 119.914 -0.074 0.000 2.459 176 V HA 0.654 4.785 4.120 0.018 0.000 0.295 176 V C 0.410 176.446 176.094 -0.097 0.000 1.029 176 V CA -0.162 62.090 62.300 -0.080 0.000 0.874 176 V CB 1.543 33.346 31.823 -0.033 0.000 0.985 176 V HN 1.196 nan 8.190 nan 0.000 0.438 177 A N 7.449 130.176 122.820 -0.154 0.000 2.394 177 A HA 0.789 5.119 4.320 0.018 0.000 0.333 177 A C -2.695 174.882 177.584 -0.012 0.000 1.397 177 A CA -1.631 50.340 52.037 -0.109 0.000 0.884 177 A CB 0.406 19.268 19.000 -0.230 0.000 1.147 177 A HN 0.597 nan 8.150 nan 0.000 0.505 178 P HA 0.297 nan 4.420 nan 0.000 0.275 178 P C 0.905 178.206 177.300 0.001 0.000 1.228 178 P CA 0.199 63.309 63.100 0.016 0.000 0.786 178 P CB 1.281 32.981 31.700 -0.000 0.000 0.927 179 G N 1.303 110.123 108.800 0.034 0.000 3.152 179 G HA2 0.183 4.153 3.960 0.018 0.000 0.157 179 G HA3 0.183 4.153 3.960 0.018 0.000 0.157 179 G C -0.810 174.027 174.900 -0.104 0.000 1.786 179 G CA -0.310 44.793 45.100 0.004 0.000 1.055 179 G HN 0.361 nan 8.290 nan 0.000 0.528 180 F N 1.117 121.102 119.950 0.059 0.000 2.390 180 F HA 0.414 4.951 4.527 0.017 0.000 0.361 180 F C 0.140 175.998 175.800 0.095 0.000 1.124 180 F CA -0.375 57.663 58.000 0.063 0.000 1.149 180 F CB 1.141 40.186 39.000 0.074 0.000 1.160 180 F HN -0.115 nan 8.300 nan 0.000 0.501 181 I N 3.615 124.294 120.570 0.181 0.000 2.493 181 I HA 0.268 4.449 4.170 0.018 0.000 0.298 181 I C 0.306 176.474 176.117 0.085 0.000 0.998 181 I CA -1.201 60.189 61.300 0.151 0.000 1.137 181 I CB 1.552 39.598 38.000 0.077 0.000 1.310 181 I HN 0.506 nan 8.210 nan 0.000 0.445 190 N N -0.721 117.974 118.700 -0.008 0.000 2.432 190 N HA 0.659 5.410 4.740 0.018 0.000 0.292 190 N C 0.769 176.272 175.510 -0.011 0.000 1.193 190 N CA 0.436 53.481 53.050 -0.008 0.000 0.878 190 N CB 1.836 40.319 38.487 -0.005 0.000 1.252 190 N HN 1.452 nan 8.380 nan 0.000 0.520 191 E N -0.366 119.829 120.200 -0.009 0.000 2.273 191 E HA -0.243 4.118 4.350 0.018 0.000 0.198 191 E C 1.982 178.572 176.600 -0.016 0.000 1.002 191 E CA 2.327 58.720 56.400 -0.011 0.000 0.828 191 E CB -1.331 28.365 29.700 -0.007 0.000 0.747 191 E HN 0.817 nan 8.360 nan 0.000 0.491 192 K N 0.344 120.735 120.400 -0.014 0.000 1.973 192 K HA -0.179 4.151 4.320 0.018 0.000 0.210 192 K C 2.347 178.932 176.600 -0.025 0.000 1.045 192 K CA 1.612 57.889 56.287 -0.017 0.000 0.937 192 K CB -0.923 31.571 32.500 -0.011 0.000 0.721 192 K HN 0.619 nan 8.250 nan 0.000 0.438 193 Q N -0.474 119.312 119.800 -0.023 0.000 2.173 193 Q HA -0.223 4.127 4.340 0.018 0.000 0.208 193 Q C 2.812 178.775 176.000 -0.063 0.000 0.989 193 Q CA 2.853 58.638 55.803 -0.031 0.000 0.872 193 Q CB -0.476 28.252 28.738 -0.017 0.000 0.909 193 Q HN 0.667 nan 8.270 nan 0.000 0.420 194 R N 1.123 121.588 120.500 -0.058 0.000 2.062 194 R HA -0.190 4.161 4.340 0.018 0.000 0.231 194 R C 1.867 178.112 176.300 -0.091 0.000 1.136 194 R CA 1.847 57.900 56.100 -0.077 0.000 0.948 194 R CB -1.456 28.823 30.300 -0.034 0.000 0.845 194 R HN 0.423 nan 8.270 nan 0.000 0.430 195 E N 0.541 120.706 120.200 -0.059 0.000 2.086 195 E HA -0.211 4.150 4.350 0.018 0.000 0.205 195 E C 2.184 178.741 176.600 -0.072 0.000 1.027 195 E CA 2.423 58.790 56.400 -0.055 0.000 0.830 195 E CB -0.575 29.104 29.700 -0.036 0.000 0.751 195 E HN 0.593 nan 8.360 nan 0.000 0.456 196 A N 0.459 123.236 122.820 -0.071 0.000 1.859 196 A HA -0.221 4.110 4.320 0.018 0.000 0.217 196 A C 2.469 179.979 177.584 -0.123 0.000 1.198 196 A CA 2.112 54.106 52.037 -0.073 0.000 0.629 196 A CB -0.954 18.014 19.000 -0.053 0.000 0.830 196 A HN 0.406 nan 8.150 nan 0.000 0.446 197 I N -0.625 119.815 120.570 -0.218 0.000 2.133 197 I HA -0.202 3.978 4.170 0.018 0.000 0.238 197 I C 2.359 178.283 176.117 -0.322 0.000 1.074 197 I CA 1.354 62.396 61.300 -0.429 0.000 1.342 197 I CB -0.482 36.990 38.000 -0.879 0.000 1.053 197 I HN 0.161 nan 8.210 nan 0.000 0.404 198 V N 0.606 120.371 119.914 -0.247 0.000 2.469 198 V HA -0.327 3.804 4.120 0.018 0.000 0.251 198 V C 2.468 178.502 176.094 -0.100 0.000 1.064 198 V CA 1.849 64.055 62.300 -0.157 0.000 1.066 198 V CB -0.873 30.888 31.823 -0.103 0.000 0.667 198 V HN 0.538 nan 8.190 nan 0.000 0.461 199 Q N 0.770 120.518 119.800 -0.087 0.000 2.181 199 Q HA -0.262 4.089 4.340 0.018 0.000 0.205 199 Q C 2.305 178.281 176.000 -0.041 0.000 0.980 199 Q CA 2.354 58.124 55.803 -0.055 0.000 0.862 199 Q CB -0.121 28.590 28.738 -0.046 0.000 0.905 199 Q HN 0.730 nan 8.270 nan 0.000 0.429 200 K N 0.417 120.789 120.400 -0.047 0.000 2.486 200 K HA 0.089 4.419 4.320 0.018 0.000 0.194 200 K C 0.820 177.429 176.600 0.015 0.000 1.033 200 K CA 0.744 57.028 56.287 -0.006 0.000 1.004 200 K CB -0.270 32.245 32.500 0.025 0.000 0.798 200 K HN 0.302 nan 8.250 nan 0.000 0.495 201 I N 1.005 121.570 120.570 -0.008 0.000 2.337 201 I HA 0.198 4.379 4.170 0.018 0.000 0.285 201 I C -1.980 174.133 176.117 -0.007 0.000 1.041 201 I CA -2.396 58.912 61.300 0.013 0.000 1.199 201 I CB 1.946 39.954 38.000 0.014 0.000 1.370 201 I HN -0.080 nan 8.210 nan 0.000 0.470 202 P HA -0.230 nan 4.420 nan 0.000 0.217 202 P C 1.825 179.115 177.300 -0.018 0.000 1.162 202 P CA 1.317 64.412 63.100 -0.009 0.000 0.901 202 P CB 0.264 31.963 31.700 -0.002 0.000 0.793 203 L N -2.089 119.124 121.223 -0.017 0.000 2.129 203 L HA -0.123 4.227 4.340 0.018 0.000 0.212 203 L C 1.810 178.648 176.870 -0.054 0.000 1.087 203 L CA 2.322 57.143 54.840 -0.032 0.000 0.757 203 L CB -1.167 40.875 42.059 -0.028 0.000 0.896 203 L HN 0.258 nan 8.230 nan 0.000 0.434 204 G N -2.210 106.556 108.800 -0.056 0.000 2.175 204 G HA2 -0.259 3.712 3.960 0.018 0.000 0.244 204 G HA3 -0.259 3.712 3.960 0.018 0.000 0.244 204 G C 0.483 175.316 174.900 -0.112 0.000 0.982 204 G CA 0.279 45.336 45.100 -0.072 0.000 0.641 204 G HN 0.464 nan 8.290 nan 0.000 0.527 205 T N -0.567 113.901 114.554 -0.143 0.000 2.865 205 T HA 0.622 4.983 4.350 0.018 0.000 0.294 205 T C 0.003 174.585 174.700 -0.197 0.000 1.119 205 T CA -0.134 61.799 62.100 -0.279 0.000 1.007 205 T CB 0.964 69.561 68.868 -0.451 0.000 1.225 205 T HN 1.015 nan 8.240 nan 0.000 0.515 206 Y N 0.456 120.766 120.300 0.018 0.000 2.314 206 Y HA 0.680 5.239 4.550 0.016 0.000 0.334 206 Y C 0.645 176.584 175.900 0.066 0.000 1.266 206 Y CA -1.060 57.080 58.100 0.066 0.000 1.391 206 Y CB -0.272 38.227 38.460 0.065 0.000 1.306 206 Y HN 0.684 nan 8.280 nan 0.000 0.558 207 G N 1.453 110.446 108.800 0.321 0.000 2.547 207 G HA2 0.520 4.490 3.960 0.018 0.000 0.291 207 G HA3 0.520 4.490 3.960 0.018 0.000 0.291 207 G C -0.725 174.362 174.900 0.311 0.000 1.211 207 G CA -0.850 44.391 45.100 0.233 0.000 0.950 207 G HN 1.030 nan 8.290 nan 0.000 0.504 208 I N -2.528 118.159 120.570 0.196 0.000 2.910 208 I HA 0.530 4.710 4.170 0.018 0.000 0.310 208 I C -2.247 173.929 176.117 0.099 0.000 1.043 208 I CA -2.750 58.641 61.300 0.153 0.000 1.053 208 I CB 2.502 40.587 38.000 0.142 0.000 1.242 208 I HN 0.195 nan 8.210 nan 0.000 0.452 209 P HA -0.124 nan 4.420 nan 0.000 0.218 209 P C 0.855 178.195 177.300 0.068 0.000 1.148 209 P CA 1.402 64.536 63.100 0.057 0.000 0.822 209 P CB 0.144 31.866 31.700 0.037 0.000 0.784 210 E N -0.845 119.397 120.200 0.069 0.000 2.268 210 E HA -0.146 4.214 4.350 0.018 0.000 0.195 210 E C 1.579 178.244 176.600 0.108 0.000 0.995 210 E CA 0.879 57.325 56.400 0.077 0.000 0.836 210 E CB -0.828 28.904 29.700 0.054 0.000 0.763 210 E HN 0.319 nan 8.360 nan 0.000 0.491 211 D N -0.463 119.999 120.400 0.103 0.000 2.149 211 D HA -0.084 4.567 4.640 0.018 0.000 0.201 211 D C 1.847 178.242 176.300 0.159 0.000 0.972 211 D CA 0.779 54.857 54.000 0.129 0.000 0.835 211 D CB 0.106 40.968 40.800 0.105 0.000 0.966 211 D HN 0.085 nan 8.370 nan 0.000 0.476 212 V N 1.607 121.590 119.914 0.115 0.000 2.323 212 V HA -0.155 3.975 4.120 0.018 0.000 0.244 212 V C 2.620 178.772 176.094 0.097 0.000 1.041 212 V CA 1.529 63.884 62.300 0.091 0.000 1.025 212 V CB -0.795 31.064 31.823 0.060 0.000 0.656 212 V HN 0.129 nan 8.190 nan 0.000 0.451 213 A N -0.407 122.476 122.820 0.105 0.000 1.917 213 A HA -0.319 4.012 4.320 0.018 0.000 0.219 213 A C 2.196 179.868 177.584 0.148 0.000 1.182 213 A CA 2.421 54.522 52.037 0.107 0.000 0.633 213 A CB -0.866 18.195 19.000 0.101 0.000 0.819 213 A HN 0.649 nan 8.150 nan 0.000 0.448 214 Y N 0.638 120.971 120.300 0.054 0.000 2.145 214 Y HA -0.104 4.457 4.550 0.017 0.000 0.286 214 Y C 2.663 178.622 175.900 0.097 0.000 1.145 214 Y CA 1.215 59.354 58.100 0.064 0.000 1.148 214 Y CB -0.788 37.697 38.460 0.042 0.000 0.981 214 Y HN 0.308 nan 8.280 nan 0.000 0.507 215 A N -0.557 122.234 122.820 -0.048 0.000 1.902 215 A HA -0.152 4.178 4.320 0.018 0.000 0.217 215 A C 2.381 179.956 177.584 -0.015 0.000 1.181 215 A CA 2.158 54.147 52.037 -0.080 0.000 0.623 215 A CB -1.343 17.671 19.000 0.024 0.000 0.818 215 A HN 0.340 nan 8.150 nan 0.000 0.443 216 V N -0.115 119.803 119.914 0.006 0.000 2.261 216 V HA -0.251 3.880 4.120 0.018 0.000 0.246 216 V C 3.080 179.170 176.094 -0.006 0.000 1.047 216 V CA 1.973 64.275 62.300 0.003 0.000 1.015 216 V CB -1.376 30.456 31.823 0.015 0.000 0.642 216 V HN 0.621 nan 8.190 nan 0.000 0.446 217 A N -0.232 122.595 122.820 0.011 0.000 1.892 217 A HA -0.285 4.045 4.320 0.018 0.000 0.218 217 A C 2.131 179.720 177.584 0.007 0.000 1.188 217 A CA 2.296 54.346 52.037 0.022 0.000 0.631 217 A CB -0.796 18.243 19.000 0.066 0.000 0.822 217 A HN 0.532 nan 8.150 nan 0.000 0.447 218 F N 0.593 120.432 119.950 -0.186 0.000 2.069 218 F HA -0.159 4.376 4.527 0.013 0.000 0.298 218 F C 1.917 177.659 175.800 -0.098 0.000 1.113 218 F CA 1.877 59.771 58.000 -0.177 0.000 1.214 218 F CB -0.486 38.334 39.000 -0.300 0.000 0.978 218 F HN 0.142 nan 8.300 nan 0.000 0.474 219 L N -0.117 120.949 121.223 -0.261 0.000 2.141 219 L HA -0.137 4.213 4.340 0.018 0.000 0.209 219 L C 2.626 179.346 176.870 -0.251 0.000 1.094 219 L CA 1.025 55.669 54.840 -0.327 0.000 0.763 219 L CB -1.077 40.902 42.059 -0.134 0.000 0.908 219 L HN 0.256 nan 8.230 nan 0.000 0.437 220 A N -0.440 122.289 122.820 -0.153 0.000 2.168 220 A HA -0.033 4.298 4.320 0.018 0.000 0.215 220 A C 1.471 179.008 177.584 -0.077 0.000 1.152 220 A CA 0.871 52.850 52.037 -0.097 0.000 0.716 220 A CB -0.411 18.565 19.000 -0.040 0.000 0.794 220 A HN 0.475 nan 8.150 nan 0.000 0.465 221 S N -1.116 114.508 115.700 -0.127 0.000 2.707 221 S HA 0.265 4.746 4.470 0.018 0.000 0.276 221 S C 0.694 175.251 174.600 -0.071 0.000 1.179 221 S CA -0.431 57.728 58.200 -0.068 0.000 0.992 221 S CB 0.491 63.653 63.200 -0.064 0.000 1.030 221 S HN 0.256 nan 8.310 nan 0.000 0.554 222 N N 1.207 119.908 118.700 0.002 0.000 2.381 222 N HA -0.047 4.704 4.740 0.018 0.000 0.182 222 N C 0.768 176.267 175.510 -0.019 0.000 1.025 222 N CA 0.910 53.974 53.050 0.024 0.000 0.888 222 N CB -0.878 37.632 38.487 0.039 0.000 0.965 222 N HN 0.702 nan 8.380 nan 0.000 0.438 223 N N 0.126 118.796 118.700 -0.049 0.000 2.571 223 N HA 0.047 4.798 4.740 0.018 0.000 0.189 223 N C 0.488 175.892 175.510 -0.176 0.000 1.154 223 N CA 0.460 53.500 53.050 -0.017 0.000 0.907 223 N CB 0.269 38.837 38.487 0.136 0.000 0.977 223 N HN 0.130 nan 8.380 nan 0.000 0.449 224 A N -0.066 122.542 122.820 -0.354 0.000 2.643 224 A HA 0.216 4.547 4.320 0.018 0.000 0.295 224 A C 1.548 179.031 177.584 -0.169 0.000 1.065 224 A CA -0.439 51.344 52.037 -0.423 0.000 0.986 224 A CB -0.285 18.173 19.000 -0.903 0.000 1.212 224 A HN 0.186 nan 8.150 nan 0.000 0.516 225 S N -1.059 114.608 115.700 -0.056 0.000 2.447 225 S HA -0.149 4.332 4.470 0.018 0.000 0.233 225 S C 1.267 175.922 174.600 0.093 0.000 1.006 225 S CA 1.379 59.587 58.200 0.014 0.000 0.957 225 S CB -0.445 62.790 63.200 0.060 0.000 0.773 225 S HN 0.579 nan 8.310 nan 0.000 0.507 226 Y N 1.258 121.531 120.300 -0.045 0.000 2.485 226 Y HA 0.537 5.100 4.550 0.021 0.000 0.260 226 Y C -0.053 175.833 175.900 -0.024 0.000 1.173 226 Y CA -1.506 56.579 58.100 -0.025 0.000 1.252 226 Y CB 0.096 38.554 38.460 -0.003 0.000 1.123 226 Y HN 0.234 nan 8.280 nan 0.000 0.524 227 I N 0.712 121.262 120.570 -0.033 0.000 2.328 227 I HA 0.272 4.453 4.170 0.018 0.000 0.287 227 I C 0.029 176.084 176.117 -0.104 0.000 1.012 227 I CA -0.176 61.082 61.300 -0.069 0.000 1.195 227 I CB 1.312 39.296 38.000 -0.027 0.000 1.350 227 I HN -0.108 nan 8.210 nan 0.000 0.464 228 T N 3.392 117.875 114.554 -0.119 0.000 2.900 228 T HA 0.560 4.920 4.350 0.018 0.000 0.303 228 T C 0.525 175.185 174.700 -0.067 0.000 1.142 228 T CA 0.305 62.346 62.100 -0.097 0.000 1.007 228 T CB 1.577 70.379 68.868 -0.111 0.000 1.156 228 T HN 0.901 nan 8.240 nan 0.000 0.490 229 G N 2.472 111.247 108.800 -0.042 0.000 2.155 229 G HA2 -0.176 3.795 3.960 0.018 0.000 0.257 229 G HA3 -0.176 3.795 3.960 0.018 0.000 0.257 229 G C -0.047 174.845 174.900 -0.014 0.000 0.983 229 G CA 0.313 45.404 45.100 -0.016 0.000 0.676 229 G HN 0.713 nan 8.290 nan 0.000 0.528 230 Q N 0.113 119.899 119.800 -0.023 0.000 2.226 230 Q HA 0.656 5.006 4.340 0.018 0.000 0.256 230 Q C -0.070 175.911 176.000 -0.031 0.000 0.962 230 Q CA -0.138 55.657 55.803 -0.012 0.000 0.887 230 Q CB 1.535 30.273 28.738 -0.000 0.000 1.282 230 Q HN 0.211 nan 8.270 nan 0.000 0.449 231 T N 1.818 116.347 114.554 -0.041 0.000 2.823 231 T HA 0.495 4.856 4.350 0.018 0.000 0.279 231 T C -0.769 173.838 174.700 -0.155 0.000 0.998 231 T CA -0.547 61.475 62.100 -0.131 0.000 0.994 231 T CB 0.806 69.564 68.868 -0.182 0.000 0.960 231 T HN 0.268 nan 8.240 nan 0.000 0.448 232 L N 4.178 125.292 121.223 -0.182 0.000 2.325 232 L HA 0.427 4.778 4.340 0.018 0.000 0.281 232 L C -0.802 175.972 176.870 -0.160 0.000 1.004 232 L CA -0.540 54.246 54.840 -0.091 0.000 0.823 232 L CB 0.765 42.823 42.059 -0.001 0.000 1.236 232 L HN 0.650 nan 8.230 nan 0.000 0.415 233 H N 4.820 123.910 119.070 0.033 0.000 2.517 233 H HA 0.456 5.018 4.556 0.010 0.000 0.317 233 H C -0.846 174.506 175.328 0.040 0.000 1.080 233 H CA -0.415 55.651 56.048 0.031 0.000 1.301 233 H CB 1.929 31.708 29.762 0.029 0.000 1.425 233 H HN 0.384 nan 8.280 nan 0.000 0.471 234 V N 5.072 125.065 119.914 0.132 0.000 2.276 234 V HA 0.043 4.174 4.120 0.018 0.000 0.268 234 V C 0.310 176.473 176.094 0.114 0.000 1.032 234 V CA -0.592 61.775 62.300 0.112 0.000 0.810 234 V CB 0.267 32.145 31.823 0.092 0.000 1.060 234 V HN 0.798 nan 8.190 nan 0.000 0.446 235 N N 1.702 120.473 118.700 0.118 0.000 2.081 235 N HA 0.177 4.927 4.740 0.018 0.000 0.230 235 N C 1.021 176.594 175.510 0.105 0.000 1.351 235 N CA 0.363 53.485 53.050 0.121 0.000 0.840 235 N CB 0.802 39.364 38.487 0.125 0.000 1.189 235 N HN 0.671 nan 8.380 nan 0.000 0.503 236 G N -0.150 108.697 108.800 0.078 0.000 2.153 236 G HA2 0.035 4.006 3.960 0.018 0.000 0.252 236 G HA3 0.035 4.006 3.960 0.018 0.000 0.252 236 G C 0.931 175.854 174.900 0.039 0.000 0.994 236 G CA 0.668 45.799 45.100 0.051 0.000 0.698 236 G HN 1.496 nan 8.290 nan 0.000 0.521 237 G N -1.183 107.641 108.800 0.042 0.000 2.157 237 G HA2 -0.249 3.721 3.960 0.018 0.000 0.239 237 G HA3 -0.249 3.721 3.960 0.018 0.000 0.239 237 G C 1.095 176.007 174.900 0.019 0.000 0.982 237 G CA 1.317 46.431 45.100 0.023 0.000 0.650 237 G HN 1.312 nan 8.290 nan 0.000 0.527 238 M N -0.056 119.568 119.600 0.040 0.000 2.117 238 M HA 0.310 4.801 4.480 0.018 0.000 0.262 238 M C 1.343 177.650 176.300 0.012 0.000 1.065 238 M CA 2.390 57.719 55.300 0.049 0.000 1.114 238 M CB -0.153 32.513 32.600 0.109 0.000 1.361 238 M HN 0.933 nan 8.290 nan 0.000 0.408 239 L N 1.111 122.316 121.223 -0.029 0.000 2.376 239 L HA 0.578 4.928 4.340 0.018 0.000 0.275 239 L C -0.847 175.921 176.870 -0.171 0.000 0.987 239 L CA -0.517 54.252 54.840 -0.119 0.000 0.828 239 L CB 1.230 43.169 42.059 -0.200 0.000 1.249 239 L HN 0.213 nan 8.230 nan 0.000 0.409 240 M N 4.733 124.260 119.600 -0.122 0.000 2.080 240 M HA 0.741 5.231 4.480 0.018 0.000 0.350 240 M C -0.586 175.659 176.300 -0.091 0.000 1.143 240 M CA -0.672 54.580 55.300 -0.082 0.000 1.064 240 M CB 1.104 33.684 32.600 -0.034 0.000 1.429 240 M HN 0.644 nan 8.290 nan 0.000 0.418 241 V N 0.000 119.860 119.914 -0.090 0.000 2.409 241 V HA 0.000 4.131 4.120 0.018 0.000 0.244 241 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 241 V CB 0.000 31.778 31.823 -0.075 0.000 1.184 241 V HN 0.000 nan 8.190 nan 0.000 0.556