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 2bv8_1_F DATA FIRST_RESID 1 DATA SEQUENCE MLDAFAKVVA QADARGEFLS NTQLDALANM IAEGNKRLDI VNRINSNASA DATA SEQUENCE IVSNSARALF AEQPQLIQPG GXAYTNRRMA ACLRDMEIVL RYVSYAEIAG DATA SEQUENCE DSSVLDDRCL NGLRETYQAL GTPGSSVAVA IEKMKEASVS DANDSSGTPS DATA SEQUENCE GDCSSLSAEL GTYFDRAASA VS 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 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 L N 2.903 124.130 121.223 0.007 0.000 2.386 2 L HA 0.572 4.912 4.340 -0.000 0.000 0.271 2 L C -0.780 176.107 176.870 0.028 0.000 0.993 2 L CA -0.876 53.976 54.840 0.020 0.000 0.819 2 L CB 2.112 44.181 42.059 0.017 0.000 1.294 2 L HN 0.743 nan 8.230 nan 0.000 0.414 3 D N 1.618 122.055 120.400 0.061 0.000 2.511 3 D HA 0.391 5.031 4.640 -0.000 0.000 0.276 3 D C 0.966 177.295 176.300 0.049 0.000 1.220 3 D CA -0.274 53.776 54.000 0.083 0.000 1.077 3 D CB 0.787 41.691 40.800 0.174 0.000 1.126 3 D HN 0.453 nan 8.370 nan 0.000 0.583 4 A N -1.078 121.721 122.820 -0.036 0.000 1.969 4 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 4 A C 1.946 179.383 177.584 -0.246 0.000 1.169 4 A CA 0.923 52.835 52.037 -0.208 0.000 0.635 4 A CB -1.038 17.731 19.000 -0.385 0.000 0.810 4 A HN 0.496 nan 8.150 nan 0.000 0.445 5 F N 0.130 120.088 119.950 0.014 0.000 2.128 5 F HA 0.044 4.571 4.527 -0.000 0.000 0.295 5 F C 2.778 178.583 175.800 0.007 0.000 1.100 5 F CA 0.837 58.844 58.000 0.012 0.000 1.260 5 F CB -0.786 38.221 39.000 0.010 0.000 1.009 5 F HN 0.214 nan 8.300 nan 0.000 0.476 6 A N 0.085 123.030 122.820 0.209 0.000 1.972 6 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 6 A C 2.242 179.861 177.584 0.059 0.000 1.169 6 A CA 1.789 53.891 52.037 0.108 0.000 0.635 6 A CB -0.781 18.267 19.000 0.080 0.000 0.810 6 A HN 0.371 nan 8.150 nan 0.000 0.446 7 K N -0.238 120.185 120.400 0.039 0.000 2.026 7 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 7 K C 1.816 178.422 176.600 0.010 0.000 1.048 7 K CA 1.733 58.027 56.287 0.012 0.000 0.929 7 K CB -0.291 32.206 32.500 -0.006 0.000 0.713 7 K HN 0.234 nan 8.250 nan 0.000 0.439 8 V N 0.736 120.655 119.914 0.008 0.000 2.295 8 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 8 V C 2.345 178.455 176.094 0.026 0.000 1.049 8 V CA 1.570 63.878 62.300 0.013 0.000 1.024 8 V CB -0.258 31.572 31.823 0.012 0.000 0.648 8 V HN 0.175 nan 8.190 nan 0.000 0.447 9 V N 0.293 120.233 119.914 0.043 0.000 2.287 9 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 9 V C 2.712 178.812 176.094 0.009 0.000 1.053 9 V CA 2.177 64.496 62.300 0.031 0.000 1.027 9 V CB -1.060 30.789 31.823 0.043 0.000 0.646 9 V HN 0.575 nan 8.190 nan 0.000 0.447 10 A N -1.077 121.750 122.820 0.011 0.000 1.933 10 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 10 A C 2.145 179.726 177.584 -0.004 0.000 1.175 10 A CA 1.858 53.895 52.037 0.000 0.000 0.628 10 A CB -0.418 18.584 19.000 0.003 0.000 0.814 10 A HN 0.658 nan 8.150 nan 0.000 0.444 11 Q N -0.803 118.997 119.800 -0.000 0.000 2.123 11 Q HA -0.007 4.333 4.340 -0.000 0.000 0.199 11 Q C 2.383 178.381 176.000 -0.004 0.000 0.966 11 Q CA 1.112 56.914 55.803 -0.002 0.000 0.845 11 Q CB -0.311 28.428 28.738 0.001 0.000 0.907 11 Q HN 0.683 nan 8.270 nan 0.000 0.439 12 A N 1.193 124.011 122.820 -0.004 0.000 1.929 12 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 12 A C 1.679 179.242 177.584 -0.035 0.000 1.176 12 A CA 1.722 53.754 52.037 -0.009 0.000 0.628 12 A CB -0.468 18.532 19.000 0.000 0.000 0.816 12 A HN 0.347 nan 8.150 nan 0.000 0.444 13 D N -0.090 120.286 120.400 -0.041 0.000 2.144 13 D HA -0.015 4.625 4.640 -0.000 0.000 0.200 13 D C 1.925 178.200 176.300 -0.043 0.000 0.978 13 D CA 1.445 55.410 54.000 -0.058 0.000 0.833 13 D CB -0.176 40.595 40.800 -0.049 0.000 0.961 13 D HN 0.322 nan 8.370 nan 0.000 0.470 14 A N -0.055 122.749 122.820 -0.027 0.000 2.070 14 A HA -0.080 4.240 4.320 -0.000 0.000 0.220 14 A C 1.995 179.568 177.584 -0.018 0.000 1.159 14 A CA 0.894 52.919 52.037 -0.020 0.000 0.656 14 A CB -0.298 18.694 19.000 -0.013 0.000 0.800 14 A HN 0.243 nan 8.150 nan 0.000 0.453 15 R N -1.442 119.046 120.500 -0.019 0.000 2.362 15 R HA 0.251 4.591 4.340 -0.000 0.000 0.227 15 R C 1.028 177.317 176.300 -0.019 0.000 0.905 15 R CA 0.420 56.513 56.100 -0.012 0.000 1.067 15 R CB 0.087 30.386 30.300 -0.002 0.000 1.078 15 R HN 0.571 nan 8.270 nan 0.000 0.516 16 G N 2.147 110.923 108.800 -0.040 0.000 2.221 16 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.265 16 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.265 16 G C -0.385 174.471 174.900 -0.074 0.000 1.041 16 G CA 0.337 45.400 45.100 -0.063 0.000 0.807 16 G HN 0.407 nan 8.290 nan 0.000 0.502 17 E N -1.358 118.799 120.200 -0.072 0.000 2.277 17 E HA 0.683 5.033 4.350 -0.000 0.000 0.266 17 E C -0.309 176.247 176.600 -0.074 0.000 0.901 17 E CA -1.049 55.336 56.400 -0.024 0.000 0.782 17 E CB 1.268 30.993 29.700 0.041 0.000 1.228 17 E HN 0.116 nan 8.360 nan 0.000 0.424 18 F N 0.992 120.948 119.950 0.011 0.000 2.382 18 F HA 0.190 4.717 4.527 -0.000 0.000 0.331 18 F C 0.409 176.218 175.800 0.015 0.000 1.121 18 F CA -0.731 57.277 58.000 0.013 0.000 1.183 18 F CB 0.430 39.437 39.000 0.012 0.000 1.207 18 F HN 0.202 nan 8.300 nan 0.000 0.555 19 L N 1.780 123.132 121.223 0.216 0.000 2.485 19 L HA 0.094 4.434 4.340 -0.000 0.000 0.275 19 L C 0.540 177.484 176.870 0.124 0.000 1.207 19 L CA 0.292 55.212 54.840 0.133 0.000 0.855 19 L CB 0.414 42.541 42.059 0.113 0.000 1.114 19 L HN 0.739 nan 8.230 nan 0.000 0.485 20 S N 1.959 117.709 115.700 0.083 0.000 2.645 20 S HA 0.223 4.693 4.470 -0.000 0.000 0.266 20 S C 0.995 175.622 174.600 0.046 0.000 1.258 20 S CA -0.627 57.608 58.200 0.058 0.000 0.990 20 S CB 0.519 63.745 63.200 0.043 0.000 0.967 20 S HN 0.597 nan 8.310 nan 0.000 0.556 21 N N 0.910 119.627 118.700 0.030 0.000 2.244 21 N HA -0.068 4.672 4.740 -0.000 0.000 0.183 21 N C 1.648 177.173 175.510 0.026 0.000 1.016 21 N CA 1.530 54.594 53.050 0.024 0.000 0.866 21 N CB -1.014 37.481 38.487 0.012 0.000 0.980 21 N HN 0.741 nan 8.380 nan 0.000 0.430 22 T N 1.484 116.053 114.554 0.024 0.000 2.746 22 T HA -0.112 4.237 4.350 -0.000 0.000 0.267 22 T C 1.935 176.650 174.700 0.025 0.000 1.039 22 T CA 1.094 63.206 62.100 0.021 0.000 1.142 22 T CB -0.121 68.757 68.868 0.017 0.000 0.866 22 T HN 0.347 nan 8.240 nan 0.000 0.444 23 Q N 0.368 120.187 119.800 0.032 0.000 2.084 23 Q HA 0.021 4.361 4.340 -0.000 0.000 0.202 23 Q C 2.418 178.447 176.000 0.048 0.000 0.978 23 Q CA 1.084 56.907 55.803 0.035 0.000 0.844 23 Q CB -0.402 28.361 28.738 0.042 0.000 0.898 23 Q HN 0.465 nan 8.270 nan 0.000 0.426 24 L N 0.781 122.038 121.223 0.057 0.000 2.042 24 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 24 L C 1.813 178.720 176.870 0.061 0.000 1.076 24 L CA 1.010 55.891 54.840 0.069 0.000 0.749 24 L CB -0.496 41.599 42.059 0.059 0.000 0.893 24 L HN 0.209 nan 8.230 nan 0.000 0.432 25 D N 0.307 120.733 120.400 0.043 0.000 2.117 25 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 25 D C 2.246 178.568 176.300 0.037 0.000 0.987 25 D CA 1.567 55.590 54.000 0.037 0.000 0.829 25 D CB -0.121 40.694 40.800 0.025 0.000 0.961 25 D HN 0.329 nan 8.370 nan 0.000 0.460 26 A N 0.608 123.445 122.820 0.027 0.000 1.933 26 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 26 A C 2.376 179.970 177.584 0.016 0.000 1.175 26 A CA 0.875 52.919 52.037 0.011 0.000 0.628 26 A CB -0.690 18.306 19.000 -0.007 0.000 0.814 26 A HN 0.210 nan 8.150 nan 0.000 0.444 27 L N -0.976 120.277 121.223 0.051 0.000 2.109 27 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 27 L C 3.067 180.051 176.870 0.190 0.000 1.086 27 L CA 0.870 55.782 54.840 0.120 0.000 0.760 27 L CB -0.624 41.592 42.059 0.261 0.000 0.910 27 L HN 0.429 nan 8.230 nan 0.000 0.437 28 A N 0.631 123.529 122.820 0.130 0.000 1.940 28 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 28 A C 2.015 179.654 177.584 0.091 0.000 1.176 28 A CA 1.956 54.058 52.037 0.108 0.000 0.631 28 A CB -0.552 18.490 19.000 0.070 0.000 0.814 28 A HN 0.433 nan 8.150 nan 0.000 0.446 29 N N -0.356 118.383 118.700 0.065 0.000 2.166 29 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 29 N C 1.653 177.197 175.510 0.057 0.000 1.019 29 N CA 1.649 54.727 53.050 0.047 0.000 0.856 29 N CB -0.469 38.033 38.487 0.025 0.000 0.993 29 N HN 0.572 nan 8.380 nan 0.000 0.426 30 M N -0.030 119.609 119.600 0.064 0.000 2.175 30 M HA -0.022 4.458 4.480 -0.000 0.000 0.264 30 M C 1.508 177.907 176.300 0.165 0.000 1.063 30 M CA 0.822 56.165 55.300 0.071 0.000 1.119 30 M CB -0.035 32.541 32.600 -0.039 0.000 1.377 30 M HN 0.031 nan 8.290 nan 0.000 0.415 31 I N 0.536 121.236 120.570 0.216 0.000 2.208 31 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 31 I C 2.656 178.836 176.117 0.105 0.000 1.097 31 I CA 1.587 62.995 61.300 0.181 0.000 1.363 31 I CB -1.536 36.543 38.000 0.132 0.000 1.051 31 I HN 0.227 nan 8.210 nan 0.000 0.413 32 A N 0.199 123.069 122.820 0.083 0.000 1.972 32 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 32 A C 2.016 179.632 177.584 0.054 0.000 1.169 32 A CA 1.269 53.340 52.037 0.057 0.000 0.635 32 A CB -0.382 18.645 19.000 0.045 0.000 0.810 32 A HN 0.365 nan 8.150 nan 0.000 0.446 33 E N -0.197 120.040 120.200 0.062 0.000 2.502 33 E HA 0.005 4.355 4.350 -0.000 0.000 0.194 33 E C 1.948 178.588 176.600 0.066 0.000 1.062 33 E CA 0.576 57.010 56.400 0.056 0.000 0.867 33 E CB -0.426 29.304 29.700 0.050 0.000 0.888 33 E HN 0.586 nan 8.360 nan 0.000 0.510 34 G N 2.285 111.132 108.800 0.079 0.000 2.491 34 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 34 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 34 G C 1.526 176.462 174.900 0.059 0.000 1.180 34 G CA 0.609 45.757 45.100 0.080 0.000 0.774 34 G HN 0.238 nan 8.290 nan 0.000 0.562 35 N N 0.724 119.452 118.700 0.046 0.000 2.149 35 N HA -0.075 4.665 4.740 -0.000 0.000 0.188 35 N C 2.186 177.720 175.510 0.040 0.000 1.019 35 N CA 1.140 54.212 53.050 0.037 0.000 0.857 35 N CB -0.239 38.266 38.487 0.030 0.000 0.997 35 N HN 0.409 nan 8.380 nan 0.000 0.426 36 K N 0.613 121.038 120.400 0.042 0.000 2.057 36 K HA -0.031 4.289 4.320 -0.000 0.000 0.206 36 K C 2.159 178.790 176.600 0.051 0.000 1.050 36 K CA 0.662 56.974 56.287 0.042 0.000 0.935 36 K CB -0.023 32.500 32.500 0.038 0.000 0.715 36 K HN 0.093 nan 8.250 nan 0.000 0.439 37 R N 1.188 121.724 120.500 0.061 0.000 2.073 37 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 37 R C 2.169 178.509 176.300 0.068 0.000 1.134 37 R CA 1.214 57.358 56.100 0.073 0.000 0.952 37 R CB -0.271 30.080 30.300 0.086 0.000 0.850 37 R HN 0.106 nan 8.270 nan 0.000 0.433 38 L N 0.727 121.985 121.223 0.059 0.000 2.079 38 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 38 L C 2.081 178.979 176.870 0.045 0.000 1.081 38 L CA 1.339 56.209 54.840 0.050 0.000 0.752 38 L CB -0.476 41.607 42.059 0.041 0.000 0.896 38 L HN 0.271 nan 8.230 nan 0.000 0.433 39 D N 0.131 120.557 120.400 0.042 0.000 2.117 39 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 39 D C 2.292 178.619 176.300 0.044 0.000 0.987 39 D CA 1.324 55.347 54.000 0.038 0.000 0.829 39 D CB 0.015 40.835 40.800 0.034 0.000 0.961 39 D HN 0.347 nan 8.370 nan 0.000 0.460 40 I N 0.520 121.122 120.570 0.054 0.000 2.252 40 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 40 I C 2.437 178.595 176.117 0.068 0.000 1.102 40 I CA 0.554 61.893 61.300 0.064 0.000 1.385 40 I CB -0.074 37.973 38.000 0.078 0.000 1.064 40 I HN -0.122 nan 8.210 nan 0.000 0.414 41 V N 1.015 120.968 119.914 0.066 0.000 2.427 41 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 41 V C 2.208 178.331 176.094 0.048 0.000 1.051 41 V CA 2.090 64.426 62.300 0.060 0.000 1.048 41 V CB -0.894 30.966 31.823 0.061 0.000 0.666 41 V HN 0.467 nan 8.190 nan 0.000 0.456 42 N N 0.332 119.057 118.700 0.043 0.000 2.166 42 N HA -0.166 4.574 4.740 -0.000 0.000 0.186 42 N C 1.966 177.496 175.510 0.033 0.000 1.019 42 N CA 1.301 54.372 53.050 0.034 0.000 0.856 42 N CB -0.180 38.325 38.487 0.030 0.000 0.993 42 N HN 0.231 nan 8.380 nan 0.000 0.426 43 R N 0.135 120.658 120.500 0.038 0.000 2.096 43 R HA -0.023 4.317 4.340 -0.000 0.000 0.235 43 R C 2.160 178.485 176.300 0.042 0.000 1.127 43 R CA 0.883 57.005 56.100 0.037 0.000 0.968 43 R CB -0.582 29.743 30.300 0.041 0.000 0.861 43 R HN 0.407 nan 8.270 nan 0.000 0.440 44 I N 1.331 121.932 120.570 0.052 0.000 2.202 44 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 44 I C 1.786 177.924 176.117 0.035 0.000 1.091 44 I CA 1.128 62.462 61.300 0.056 0.000 1.368 44 I CB -0.365 37.676 38.000 0.068 0.000 1.058 44 I HN 0.109 nan 8.210 nan 0.000 0.410 45 N N 0.555 119.271 118.700 0.027 0.000 2.104 45 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 45 N C 1.933 177.454 175.510 0.019 0.000 1.024 45 N CA 1.517 54.578 53.050 0.019 0.000 0.853 45 N CB -0.444 38.055 38.487 0.021 0.000 1.008 45 N HN 0.201 nan 8.380 nan 0.000 0.424 46 S N 0.468 116.181 115.700 0.022 0.000 2.453 46 S HA 0.093 4.563 4.470 -0.000 0.000 0.231 46 S C 1.017 175.627 174.600 0.018 0.000 1.005 46 S CA 0.440 58.651 58.200 0.018 0.000 0.949 46 S CB 0.043 63.255 63.200 0.019 0.000 0.774 46 S HN 0.396 nan 8.310 nan 0.000 0.510 47 N N 0.384 119.096 118.700 0.021 0.000 2.200 47 N HA 0.306 5.046 4.740 -0.000 0.000 0.224 47 N C 1.333 176.856 175.510 0.022 0.000 1.179 47 N CA 0.422 53.484 53.050 0.019 0.000 0.877 47 N CB 0.491 38.990 38.487 0.020 0.000 1.072 47 N HN 0.265 nan 8.380 nan 0.000 0.519 48 A N 1.186 124.019 122.820 0.022 0.000 1.896 48 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 48 A C 2.412 180.009 177.584 0.021 0.000 1.206 48 A CA 2.034 54.084 52.037 0.021 0.000 0.647 48 A CB -0.684 18.322 19.000 0.010 0.000 0.828 48 A HN 0.230 nan 8.150 nan 0.000 0.455 49 S N -0.600 115.110 115.700 0.017 0.000 2.370 49 S HA -0.045 4.425 4.470 -0.000 0.000 0.226 49 S C 2.294 176.905 174.600 0.018 0.000 1.033 49 S CA 1.367 59.578 58.200 0.018 0.000 1.011 49 S CB -0.496 62.714 63.200 0.017 0.000 0.852 49 S HN 0.854 nan 8.310 nan 0.000 0.457 50 A N 1.257 124.087 122.820 0.015 0.000 1.897 50 A HA 0.041 4.361 4.320 -0.000 0.000 0.215 50 A C 2.059 179.647 177.584 0.007 0.000 1.181 50 A CA 0.945 52.989 52.037 0.011 0.000 0.620 50 A CB -0.663 18.342 19.000 0.008 0.000 0.821 50 A HN 0.464 nan 8.150 nan 0.000 0.443 51 I N -0.436 120.141 120.570 0.012 0.000 2.163 51 I HA -0.253 3.917 4.170 -0.000 0.000 0.243 51 I C 2.375 178.497 176.117 0.008 0.000 1.085 51 I CA 1.393 62.699 61.300 0.010 0.000 1.347 51 I CB -0.360 37.659 38.000 0.032 0.000 1.044 51 I HN 0.166 nan 8.210 nan 0.000 0.408 52 V N -0.121 119.805 119.914 0.020 0.000 2.283 52 V HA -0.236 3.884 4.120 -0.000 0.000 0.243 52 V C 2.509 178.608 176.094 0.009 0.000 1.039 52 V CA 2.124 64.436 62.300 0.019 0.000 1.016 52 V CB -0.433 31.409 31.823 0.031 0.000 0.650 52 V HN 0.350 nan 8.190 nan 0.000 0.449 53 S N 0.609 116.320 115.700 0.018 0.000 2.368 53 S HA -0.179 4.291 4.470 -0.000 0.000 0.225 53 S C 1.859 176.466 174.600 0.011 0.000 1.030 53 S CA 1.508 59.724 58.200 0.027 0.000 0.999 53 S CB -0.445 62.774 63.200 0.033 0.000 0.844 53 S HN 0.595 nan 8.310 nan 0.000 0.459 54 N N 1.405 120.104 118.700 -0.002 0.000 2.244 54 N HA 0.028 4.768 4.740 -0.000 0.000 0.183 54 N C 1.737 177.220 175.510 -0.044 0.000 1.016 54 N CA 0.909 53.950 53.050 -0.015 0.000 0.866 54 N CB -0.492 37.986 38.487 -0.015 0.000 0.980 54 N HN 0.251 nan 8.380 nan 0.000 0.430 55 S N 0.584 116.251 115.700 -0.055 0.000 2.406 55 S HA 0.045 4.515 4.470 -0.000 0.000 0.228 55 S C 2.029 176.529 174.600 -0.167 0.000 1.020 55 S CA 0.840 58.984 58.200 -0.094 0.000 0.965 55 S CB -0.079 63.073 63.200 -0.080 0.000 0.798 55 S HN 0.476 nan 8.310 nan 0.000 0.488 56 A N 1.864 124.582 122.820 -0.171 0.000 1.929 56 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 56 A C 2.047 179.398 177.584 -0.388 0.000 1.176 56 A CA 1.184 52.994 52.037 -0.378 0.000 0.628 56 A CB -0.467 18.452 19.000 -0.134 0.000 0.816 56 A HN 0.419 nan 8.150 nan 0.000 0.444 57 R N -0.198 120.248 120.500 -0.090 0.000 2.081 57 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 57 R C 2.226 178.503 176.300 -0.039 0.000 1.131 57 R CA 1.482 57.595 56.100 0.021 0.000 0.960 57 R CB -0.374 29.953 30.300 0.044 0.000 0.856 57 R HN 0.426 nan 8.270 nan 0.000 0.436 58 A N 1.191 123.955 122.820 -0.092 0.000 1.898 58 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 58 A C 2.049 179.563 177.584 -0.117 0.000 1.181 58 A CA 1.212 53.201 52.037 -0.080 0.000 0.620 58 A CB -0.619 18.334 19.000 -0.079 0.000 0.819 58 A HN 0.402 nan 8.150 nan 0.000 0.442 59 L N -1.234 119.842 121.223 -0.246 0.000 2.042 59 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 59 L C 1.988 178.733 176.870 -0.208 0.000 1.076 59 L CA 2.118 56.774 54.840 -0.306 0.000 0.749 59 L CB -0.728 41.006 42.059 -0.541 0.000 0.893 59 L HN 0.326 nan 8.230 nan 0.000 0.432 60 F N -0.295 119.654 119.950 -0.001 0.000 2.456 60 F HA 0.154 4.681 4.527 -0.000 0.000 0.298 60 F C 2.445 178.246 175.800 0.002 0.000 1.104 60 F CA 0.513 58.515 58.000 0.003 0.000 1.435 60 F CB -1.484 37.522 39.000 0.010 0.000 1.078 60 F HN 0.192 nan 8.300 nan 0.000 0.546 61 A N -0.125 122.770 122.820 0.125 0.000 1.929 61 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 61 A C 2.121 179.735 177.584 0.051 0.000 1.176 61 A CA 1.292 53.376 52.037 0.078 0.000 0.628 61 A CB -0.527 18.498 19.000 0.042 0.000 0.816 61 A HN 0.361 nan 8.150 nan 0.000 0.444 62 E N -0.456 119.761 120.200 0.028 0.000 2.112 62 E HA -0.057 4.293 4.350 -0.000 0.000 0.190 62 E C 0.499 177.118 176.600 0.031 0.000 0.979 62 E CA 0.707 57.116 56.400 0.015 0.000 0.814 62 E CB 0.054 29.746 29.700 -0.013 0.000 0.762 62 E HN 0.626 nan 8.360 nan 0.000 0.460 63 Q N 0.612 120.448 119.800 0.061 0.000 2.851 63 Q HA 0.125 4.465 4.340 -0.000 0.000 0.331 63 Q C -2.048 174.027 176.000 0.125 0.000 0.979 63 Q CA -1.399 54.451 55.803 0.077 0.000 0.955 63 Q CB 1.176 29.958 28.738 0.072 0.000 1.298 63 Q HN 0.136 nan 8.270 nan 0.000 0.432 64 P HA -0.234 nan 4.420 nan 0.000 0.218 64 P C 0.536 177.866 177.300 0.051 0.000 1.146 64 P CA 1.335 64.483 63.100 0.080 0.000 0.813 64 P CB 0.459 32.188 31.700 0.048 0.000 0.778 65 Q N -0.024 119.801 119.800 0.043 0.000 2.291 65 Q HA -0.074 4.266 4.340 -0.000 0.000 0.206 65 Q C 2.321 178.338 176.000 0.029 0.000 0.976 65 Q CA 1.004 56.819 55.803 0.020 0.000 0.875 65 Q CB -1.492 27.255 28.738 0.016 0.000 0.927 65 Q HN 0.310 nan 8.270 nan 0.000 0.450 66 L N -0.037 121.231 121.223 0.075 0.000 2.083 66 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 66 L C 1.597 178.465 176.870 -0.005 0.000 1.083 66 L CA 0.829 55.721 54.840 0.086 0.000 0.752 66 L CB -0.474 41.735 42.059 0.250 0.000 0.899 66 L HN 0.380 nan 8.230 nan 0.000 0.433 67 I N -2.654 117.875 120.570 -0.068 0.000 3.883 67 I HA 0.058 4.228 4.170 -0.000 0.000 0.326 67 I C 1.098 177.222 176.117 0.012 0.000 1.283 67 I CA -0.276 60.958 61.300 -0.110 0.000 1.161 67 I CB -1.044 36.784 38.000 -0.288 0.000 1.012 67 I HN 0.207 nan 8.210 nan 0.000 0.421 68 Q N 1.772 121.547 119.800 -0.041 0.000 2.368 68 Q HA 0.435 4.775 4.340 -0.000 0.000 0.237 68 Q C -2.379 173.402 176.000 -0.364 0.000 0.987 68 Q CA -1.977 53.747 55.803 -0.131 0.000 0.896 68 Q CB -0.644 28.027 28.738 -0.110 0.000 1.241 68 Q HN 0.076 nan 8.270 nan 0.000 0.485 69 P HA -0.100 nan 4.420 nan 0.000 0.259 69 P C 0.525 177.484 177.300 -0.568 0.000 1.163 69 P CA 2.022 64.325 63.100 -1.328 0.000 0.760 69 P CB 0.142 31.331 31.700 -0.853 0.000 0.762 70 G N 1.922 110.502 108.800 -0.367 0.000 2.258 70 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.233 70 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.233 70 G C 0.675 175.568 174.900 -0.012 0.000 1.006 70 G CA -0.120 44.924 45.100 -0.094 0.000 0.620 70 G HN 0.880 nan 8.290 nan 0.000 0.511 74 Y N 2.685 122.924 120.300 -0.101 0.000 2.304 74 Y HA 0.464 5.014 4.550 0.000 0.000 0.327 74 Y C 0.766 176.628 175.900 -0.063 0.000 1.209 74 Y CA 1.191 59.235 58.100 -0.094 0.000 1.299 74 Y CB 0.631 39.052 38.460 -0.065 0.000 1.249 74 Y HN 1.365 nan 8.280 nan 0.000 0.519 75 T N 2.082 116.042 114.554 -0.989 0.000 0.541 75 T HA -0.203 4.147 4.350 -0.000 0.000 0.774 75 T C 0.090 174.592 174.700 -0.330 0.000 0.992 75 T CA -0.051 61.622 62.100 -0.711 0.000 4.077 75 T CB -0.919 67.659 68.868 -0.484 0.000 2.303 75 T HN 0.837 nan 8.240 nan 0.000 0.398 76 N N 1.143 119.702 118.700 -0.234 0.000 2.289 76 N HA -0.085 4.655 4.740 -0.000 0.000 0.184 76 N C 1.989 177.442 175.510 -0.095 0.000 1.016 76 N CA 1.563 54.532 53.050 -0.136 0.000 0.872 76 N CB -0.411 38.017 38.487 -0.099 0.000 0.973 76 N HN 0.708 nan 8.380 nan 0.000 0.433 77 R N 1.233 121.676 120.500 -0.096 0.000 2.092 77 R HA 0.040 4.380 4.340 -0.000 0.000 0.231 77 R C 1.927 178.205 176.300 -0.036 0.000 1.119 77 R CA 0.937 57.005 56.100 -0.054 0.000 0.970 77 R CB 0.141 30.412 30.300 -0.048 0.000 0.864 77 R HN 0.158 nan 8.270 nan 0.000 0.440 78 R N -0.222 120.244 120.500 -0.057 0.000 2.075 78 R HA -0.071 4.269 4.340 -0.000 0.000 0.226 78 R C 2.273 178.569 176.300 -0.006 0.000 1.114 78 R CA 1.267 57.357 56.100 -0.018 0.000 0.972 78 R CB -0.355 29.936 30.300 -0.014 0.000 0.869 78 R HN 0.203 nan 8.270 nan 0.000 0.437 79 M N 1.308 120.876 119.600 -0.052 0.000 2.080 79 M HA -0.107 4.373 4.480 -0.000 0.000 0.260 79 M C 2.115 178.432 176.300 0.029 0.000 1.068 79 M CA 1.837 57.115 55.300 -0.036 0.000 1.109 79 M CB -0.456 32.087 32.600 -0.095 0.000 1.342 79 M HN 0.112 nan 8.290 nan 0.000 0.405 80 A N -0.354 122.471 122.820 0.009 0.000 1.933 80 A HA 0.069 4.389 4.320 -0.000 0.000 0.218 80 A C 2.375 179.987 177.584 0.048 0.000 1.175 80 A CA 2.069 54.122 52.037 0.027 0.000 0.628 80 A CB -1.409 17.596 19.000 0.009 0.000 0.814 80 A HN 0.684 nan 8.150 nan 0.000 0.444 81 A N -1.301 121.549 122.820 0.049 0.000 1.930 81 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 81 A C 2.353 179.997 177.584 0.101 0.000 1.175 81 A CA 1.528 53.606 52.037 0.069 0.000 0.627 81 A CB -1.307 17.734 19.000 0.068 0.000 0.815 81 A HN 0.753 nan 8.150 nan 0.000 0.443 82 C N -0.414 118.954 119.300 0.115 0.000 2.453 82 C HA -0.019 4.441 4.460 -0.000 0.000 0.277 82 C C 2.611 177.684 174.990 0.137 0.000 1.262 82 C CA 1.148 60.257 59.018 0.152 0.000 1.718 82 C CB -1.515 26.363 27.740 0.229 0.000 2.031 82 C HN 0.591 nan 8.230 nan 0.000 0.480 83 L N 0.601 121.902 121.223 0.130 0.000 2.046 83 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 83 L C 3.012 179.930 176.870 0.080 0.000 1.077 83 L CA 1.926 56.828 54.840 0.103 0.000 0.747 83 L CB -0.907 41.209 42.059 0.095 0.000 0.896 83 L HN 0.418 nan 8.230 nan 0.000 0.432 84 R N 0.432 120.978 120.500 0.077 0.000 2.081 84 R HA -0.195 4.145 4.340 -0.000 0.000 0.235 84 R C 1.770 178.118 176.300 0.082 0.000 1.131 84 R CA 2.111 58.251 56.100 0.068 0.000 0.960 84 R CB -0.192 30.145 30.300 0.062 0.000 0.856 84 R HN 0.294 nan 8.270 nan 0.000 0.436 85 D N 0.224 120.688 120.400 0.107 0.000 2.144 85 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 85 D C 1.938 178.309 176.300 0.118 0.000 0.984 85 D CA 1.392 55.473 54.000 0.134 0.000 0.834 85 D CB -0.076 40.846 40.800 0.204 0.000 0.955 85 D HN 0.302 nan 8.370 nan 0.000 0.465 86 M N -0.074 119.583 119.600 0.095 0.000 2.132 86 M HA -0.106 4.374 4.480 -0.000 0.000 0.263 86 M C 2.150 178.491 176.300 0.067 0.000 1.065 86 M CA 1.107 56.454 55.300 0.078 0.000 1.122 86 M CB -0.105 32.527 32.600 0.053 0.000 1.365 86 M HN -0.021 nan 8.290 nan 0.000 0.411 87 E N 0.986 121.217 120.200 0.052 0.000 2.150 87 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 87 E C 1.841 178.441 176.600 0.001 0.000 0.985 87 E CA 0.941 57.354 56.400 0.023 0.000 0.814 87 E CB 0.006 29.717 29.700 0.018 0.000 0.752 87 E HN 0.501 nan 8.360 nan 0.000 0.466 88 I N 0.252 120.848 120.570 0.044 0.000 2.179 88 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 88 I C 2.360 178.550 176.117 0.122 0.000 1.088 88 I CA 0.701 62.053 61.300 0.085 0.000 1.357 88 I CB -0.134 37.961 38.000 0.159 0.000 1.051 88 I HN 0.033 nan 8.210 nan 0.000 0.409 89 V N 0.601 120.576 119.914 0.101 0.000 2.343 89 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 89 V C 2.372 178.446 176.094 -0.034 0.000 1.051 89 V CA 1.621 63.963 62.300 0.070 0.000 1.036 89 V CB -0.512 31.361 31.823 0.083 0.000 0.654 89 V HN 0.353 nan 8.190 nan 0.000 0.451 90 L N 0.207 121.415 121.223 -0.024 0.000 2.083 90 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 90 L C 2.541 179.280 176.870 -0.220 0.000 1.083 90 L CA 2.065 56.864 54.840 -0.068 0.000 0.752 90 L CB -0.723 41.352 42.059 0.027 0.000 0.899 90 L HN 0.230 nan 8.230 nan 0.000 0.433 91 R N -2.019 118.308 120.500 -0.289 0.000 2.073 91 R HA -0.221 4.119 4.340 -0.000 0.000 0.234 91 R C 2.292 177.946 176.300 -1.076 0.000 1.134 91 R CA 1.962 57.687 56.100 -0.625 0.000 0.952 91 R CB -0.533 29.425 30.300 -0.570 0.000 0.850 91 R HN 0.368 nan 8.270 nan 0.000 0.433 92 Y N -0.282 119.623 120.300 -0.659 0.000 2.293 92 Y HA -0.154 4.396 4.550 -0.000 0.000 0.291 92 Y C 2.238 177.900 175.900 -0.397 0.000 1.137 92 Y CA 1.179 58.969 58.100 -0.517 0.000 1.202 92 Y CB -0.166 38.167 38.460 -0.210 0.000 0.990 92 Y HN -0.089 nan 8.280 nan 0.000 0.537 93 V N -0.383 119.369 119.914 -0.270 0.000 2.343 93 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 93 V C 2.441 178.364 176.094 -0.284 0.000 1.051 93 V CA 2.099 64.183 62.300 -0.359 0.000 1.036 93 V CB -1.028 30.367 31.823 -0.714 0.000 0.654 93 V HN 0.583 nan 8.190 nan 0.000 0.451 94 S N -0.660 114.875 115.700 -0.275 0.000 2.399 94 S HA -0.241 4.229 4.470 -0.000 0.000 0.231 94 S C 1.996 176.587 174.600 -0.016 0.000 1.022 94 S CA 1.549 59.669 58.200 -0.133 0.000 0.983 94 S CB -0.621 62.507 63.200 -0.119 0.000 0.803 94 S HN 0.554 nan 8.310 nan 0.000 0.480 95 Y N 2.190 122.409 120.300 -0.135 0.000 2.163 95 Y HA 0.224 4.774 4.550 -0.000 0.000 0.288 95 Y C 3.078 178.884 175.900 -0.156 0.000 1.136 95 Y CA -0.123 57.902 58.100 -0.124 0.000 1.147 95 Y CB -1.507 36.885 38.460 -0.113 0.000 0.987 95 Y HN 0.405 nan 8.280 nan 0.000 0.509 96 A N -0.088 122.666 122.820 -0.109 0.000 1.933 96 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 96 A C 2.190 179.518 177.584 -0.427 0.000 1.175 96 A CA 1.896 53.659 52.037 -0.458 0.000 0.628 96 A CB -0.569 17.818 19.000 -1.022 0.000 0.814 96 A HN 0.364 nan 8.150 nan 0.000 0.444 97 E N -0.228 119.855 120.200 -0.195 0.000 2.072 97 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 97 E C 1.623 178.283 176.600 0.100 0.000 0.985 97 E CA 1.204 57.670 56.400 0.109 0.000 0.801 97 E CB -0.322 29.468 29.700 0.150 0.000 0.750 97 E HN 0.427 nan 8.360 nan 0.000 0.452 98 I N 0.265 120.877 120.570 0.070 0.000 2.353 98 I HA 0.012 4.182 4.170 -0.000 0.000 0.248 98 I C 1.938 178.106 176.117 0.084 0.000 1.119 98 I CA 1.283 62.633 61.300 0.083 0.000 1.417 98 I CB -0.652 37.393 38.000 0.075 0.000 1.078 98 I HN 0.163 nan 8.210 nan 0.000 0.421 99 A N 0.036 122.886 122.820 0.049 0.000 2.066 99 A HA 0.248 4.568 4.320 -0.000 0.000 0.218 99 A C 1.913 179.528 177.584 0.051 0.000 1.157 99 A CA 0.811 52.879 52.037 0.051 0.000 0.670 99 A CB -1.202 17.802 19.000 0.007 0.000 0.804 99 A HN 0.825 nan 8.150 nan 0.000 0.453 100 G N -0.832 108.004 108.800 0.062 0.000 2.246 100 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.273 100 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.273 100 G C -0.264 174.695 174.900 0.098 0.000 1.055 100 G CA 0.558 45.722 45.100 0.106 0.000 0.851 100 G HN 0.815 nan 8.290 nan 0.000 0.500 101 D N -1.076 119.357 120.400 0.055 0.000 2.795 101 D HA 0.276 4.916 4.640 -0.000 0.000 0.206 101 D C 1.235 177.492 176.300 -0.071 0.000 1.278 101 D CA 0.225 54.253 54.000 0.046 0.000 0.839 101 D CB 0.699 41.505 40.800 0.011 0.000 1.700 101 D HN 0.344 nan 8.370 nan 0.000 0.549 102 S N 1.688 117.411 115.700 0.039 0.000 2.595 102 S HA -0.078 4.392 4.470 -0.000 0.000 0.235 102 S C 1.683 176.256 174.600 -0.045 0.000 0.974 102 S CA 0.774 58.946 58.200 -0.047 0.000 0.942 102 S CB 0.149 63.455 63.200 0.177 0.000 0.766 102 S HN 0.312 nan 8.310 nan 0.000 0.536 103 S N 1.229 116.915 115.700 -0.024 0.000 2.359 103 S HA -0.132 4.338 4.470 -0.000 0.000 0.222 103 S C 1.884 176.476 174.600 -0.014 0.000 1.038 103 S CA 1.543 59.735 58.200 -0.013 0.000 1.051 103 S CB -0.873 62.325 63.200 -0.004 0.000 0.944 103 S HN 0.532 nan 8.310 nan 0.000 0.433 104 V N 1.809 121.724 119.914 0.003 0.000 2.392 104 V HA -0.137 3.983 4.120 -0.000 0.000 0.249 104 V C 2.111 178.237 176.094 0.053 0.000 1.059 104 V CA 1.965 64.301 62.300 0.060 0.000 1.051 104 V CB -0.443 31.453 31.823 0.122 0.000 0.658 104 V HN 0.477 nan 8.190 nan 0.000 0.455 105 L N 0.883 122.114 121.223 0.014 0.000 1.994 105 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 105 L C 2.240 179.036 176.870 -0.124 0.000 1.071 105 L CA 2.666 57.473 54.840 -0.055 0.000 0.745 105 L CB -1.254 40.754 42.059 -0.085 0.000 0.892 105 L HN 0.394 nan 8.230 nan 0.000 0.431 106 D N -0.351 120.006 120.400 -0.071 0.000 2.178 106 D HA -0.161 4.479 4.640 -0.000 0.000 0.201 106 D C 1.657 177.907 176.300 -0.084 0.000 0.980 106 D CA 1.420 55.382 54.000 -0.063 0.000 0.842 106 D CB -0.162 40.623 40.800 -0.025 0.000 0.948 106 D HN 0.483 nan 8.370 nan 0.000 0.472 107 D N 0.383 120.735 120.400 -0.081 0.000 2.214 107 D HA 0.018 4.658 4.640 -0.000 0.000 0.217 107 D C 2.064 178.290 176.300 -0.122 0.000 0.973 107 D CA 0.536 54.490 54.000 -0.077 0.000 0.880 107 D CB -0.164 40.612 40.800 -0.041 0.000 1.031 107 D HN 0.174 nan 8.370 nan 0.000 0.468 108 R N -0.424 119.977 120.500 -0.165 0.000 2.275 108 R HA 0.123 4.463 4.340 -0.000 0.000 0.199 108 R C 1.702 177.698 176.300 -0.506 0.000 0.989 108 R CA 0.247 56.204 56.100 -0.239 0.000 1.016 108 R CB 0.150 30.394 30.300 -0.093 0.000 0.918 108 R HN 0.217 nan 8.270 nan 0.000 0.473 109 C N -0.902 118.049 119.300 -0.581 0.000 2.709 109 C HA 0.281 4.741 4.460 -0.000 0.000 0.504 109 C C 2.081 176.901 174.990 -0.284 0.000 1.338 109 C CA -0.257 58.406 59.018 -0.591 0.000 2.606 109 C CB -0.349 26.818 27.740 -0.954 0.000 3.196 109 C HN 0.335 nan 8.230 nan 0.000 0.538 110 L N 1.342 122.444 121.223 -0.202 0.000 2.095 110 L HA 0.080 4.420 4.340 -0.000 0.000 0.204 110 L C 1.165 177.984 176.870 -0.085 0.000 1.080 110 L CA 0.811 55.587 54.840 -0.107 0.000 0.759 110 L CB -0.858 41.164 42.059 -0.061 0.000 0.914 110 L HN 0.485 nan 8.230 nan 0.000 0.439 111 N N 0.720 119.368 118.700 -0.087 0.000 2.414 111 N HA -0.024 4.716 4.740 -0.000 0.000 0.268 111 N C 0.959 176.425 175.510 -0.074 0.000 1.286 111 N CA 0.915 53.925 53.050 -0.065 0.000 0.896 111 N CB 0.574 39.026 38.487 -0.059 0.000 1.093 111 N HN 0.408 nan 8.380 nan 0.000 0.480 112 G N 3.087 111.851 108.800 -0.060 0.000 2.217 112 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.246 112 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.246 112 G C 0.761 175.603 174.900 -0.097 0.000 0.990 112 G CA 0.234 45.294 45.100 -0.067 0.000 0.627 112 G HN 0.550 nan 8.290 nan 0.000 0.522 113 L N 1.321 122.474 121.223 -0.117 0.000 2.079 113 L HA 0.148 4.488 4.340 -0.000 0.000 0.210 113 L C 2.728 179.519 176.870 -0.133 0.000 1.081 113 L CA 3.040 57.759 54.840 -0.202 0.000 0.752 113 L CB -0.658 41.309 42.059 -0.154 0.000 0.896 113 L HN 0.488 nan 8.230 nan 0.000 0.433 114 R N -0.584 119.915 120.500 -0.003 0.000 2.096 114 R HA -0.241 4.099 4.340 -0.000 0.000 0.240 114 R C 2.035 178.368 176.300 0.056 0.000 1.139 114 R CA 2.077 58.221 56.100 0.075 0.000 0.952 114 R CB -0.091 30.241 30.300 0.054 0.000 0.854 114 R HN 0.412 nan 8.270 nan 0.000 0.436 115 E N -0.612 119.590 120.200 0.002 0.000 2.047 115 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 115 E C 1.997 178.590 176.600 -0.013 0.000 0.987 115 E CA 1.848 58.249 56.400 0.001 0.000 0.799 115 E CB -0.361 29.330 29.700 -0.015 0.000 0.752 115 E HN 0.280 nan 8.360 nan 0.000 0.449 116 T N 0.298 114.802 114.554 -0.083 0.000 2.635 116 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 116 T C 1.383 176.052 174.700 -0.051 0.000 1.040 116 T CA 1.534 63.558 62.100 -0.126 0.000 1.156 116 T CB -0.478 68.222 68.868 -0.280 0.000 0.863 116 T HN 0.157 nan 8.240 nan 0.000 0.430 117 Y N 1.553 121.860 120.300 0.010 0.000 2.224 117 Y HA -0.073 4.477 4.550 -0.000 0.000 0.289 117 Y C 2.697 178.607 175.900 0.016 0.000 1.146 117 Y CA 0.541 58.651 58.100 0.016 0.000 1.182 117 Y CB -0.751 37.719 38.460 0.018 0.000 0.983 117 Y HN 0.328 nan 8.280 nan 0.000 0.524 118 Q N -0.789 119.114 119.800 0.171 0.000 2.119 118 Q HA -0.129 4.211 4.340 -0.000 0.000 0.201 118 Q C 2.530 178.575 176.000 0.075 0.000 0.972 118 Q CA 1.377 57.240 55.803 0.101 0.000 0.847 118 Q CB -0.279 28.501 28.738 0.069 0.000 0.903 118 Q HN 0.477 nan 8.270 nan 0.000 0.433 119 A N 0.496 123.352 122.820 0.061 0.000 1.898 119 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 119 A C 1.963 179.579 177.584 0.054 0.000 1.181 119 A CA 0.988 53.050 52.037 0.042 0.000 0.620 119 A CB -0.550 18.462 19.000 0.021 0.000 0.819 119 A HN 0.304 nan 8.150 nan 0.000 0.442 120 L N -1.567 119.704 121.223 0.079 0.000 2.291 120 L HA 0.066 4.406 4.340 -0.000 0.000 0.214 120 L C 1.847 178.769 176.870 0.087 0.000 1.120 120 L CA 0.805 55.699 54.840 0.089 0.000 0.799 120 L CB -0.363 41.775 42.059 0.132 0.000 0.925 120 L HN 0.631 nan 8.230 nan 0.000 0.446 121 G N -0.421 108.433 108.800 0.090 0.000 2.159 121 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.227 121 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.227 121 G C 0.277 175.217 174.900 0.067 0.000 0.986 121 G CA 0.102 45.242 45.100 0.068 0.000 0.651 121 G HN 0.238 nan 8.290 nan 0.000 0.523 122 T N 3.905 118.517 114.554 0.097 0.000 2.761 122 T HA 0.487 4.837 4.350 -0.000 0.000 0.296 122 T C -1.784 172.888 174.700 -0.047 0.000 0.934 122 T CA -0.395 61.722 62.100 0.029 0.000 1.091 122 T CB 1.740 70.643 68.868 0.058 0.000 0.896 122 T HN 0.246 nan 8.240 nan 0.000 0.515 123 P HA 0.121 nan 4.420 nan 0.000 0.264 123 P C 1.132 178.352 177.300 -0.132 0.000 1.229 123 P CA -0.101 62.963 63.100 -0.061 0.000 0.780 123 P CB 0.728 32.409 31.700 -0.031 0.000 0.808 124 G N 4.007 112.751 108.800 -0.094 0.000 2.446 124 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.217 124 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.217 124 G C 1.627 176.478 174.900 -0.081 0.000 1.168 124 G CA 1.044 46.083 45.100 -0.102 0.000 0.771 124 G HN 0.570 nan 8.290 nan 0.000 0.551 125 S N 0.342 116.015 115.700 -0.046 0.000 2.419 125 S HA -0.081 4.389 4.470 -0.000 0.000 0.235 125 S C 2.372 176.941 174.600 -0.052 0.000 1.019 125 S CA 1.781 59.960 58.200 -0.034 0.000 0.982 125 S CB -0.325 62.864 63.200 -0.020 0.000 0.789 125 S HN 0.221 nan 8.310 nan 0.000 0.490 126 S N 1.094 116.752 115.700 -0.071 0.000 2.387 126 S HA 0.045 4.515 4.470 -0.000 0.000 0.226 126 S C 1.917 176.455 174.600 -0.105 0.000 1.026 126 S CA 1.059 59.215 58.200 -0.074 0.000 0.972 126 S CB -0.412 62.755 63.200 -0.055 0.000 0.814 126 S HN 0.461 nan 8.310 nan 0.000 0.477 127 V N 2.043 121.865 119.914 -0.154 0.000 2.358 127 V HA -0.129 3.991 4.120 -0.000 0.000 0.246 127 V C 2.638 178.691 176.094 -0.069 0.000 1.047 127 V CA 1.585 63.788 62.300 -0.162 0.000 1.035 127 V CB -1.189 30.431 31.823 -0.338 0.000 0.658 127 V HN 0.516 nan 8.190 nan 0.000 0.452 128 A N -0.169 122.622 122.820 -0.049 0.000 1.978 128 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 128 A C 2.394 179.965 177.584 -0.021 0.000 1.170 128 A CA 2.041 54.074 52.037 -0.007 0.000 0.636 128 A CB -0.643 18.357 19.000 0.000 0.000 0.810 128 A HN 0.342 nan 8.150 nan 0.000 0.448 129 V N -0.340 119.547 119.914 -0.046 0.000 2.358 129 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 129 V C 3.042 179.092 176.094 -0.074 0.000 1.047 129 V CA 1.830 64.095 62.300 -0.058 0.000 1.035 129 V CB -1.108 30.674 31.823 -0.068 0.000 0.658 129 V HN 0.621 nan 8.190 nan 0.000 0.452 130 A N -0.084 122.683 122.820 -0.088 0.000 1.902 130 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 130 A C 2.167 179.728 177.584 -0.037 0.000 1.181 130 A CA 1.935 53.914 52.037 -0.097 0.000 0.623 130 A CB -0.539 18.395 19.000 -0.110 0.000 0.818 130 A HN 0.508 nan 8.150 nan 0.000 0.443 131 I N -0.743 119.834 120.570 0.012 0.000 2.226 131 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 131 I C 2.521 178.655 176.117 0.028 0.000 1.100 131 I CA 1.688 63.043 61.300 0.092 0.000 1.374 131 I CB -0.215 37.869 38.000 0.139 0.000 1.057 131 I HN 0.370 nan 8.210 nan 0.000 0.413 132 E N 1.545 121.733 120.200 -0.019 0.000 2.110 132 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 132 E C 2.017 178.537 176.600 -0.133 0.000 0.988 132 E CA 1.535 57.892 56.400 -0.071 0.000 0.804 132 E CB -0.022 29.650 29.700 -0.048 0.000 0.745 132 E HN 0.300 nan 8.360 nan 0.000 0.458 133 K N -0.508 119.824 120.400 -0.112 0.000 2.103 133 K HA -0.024 4.296 4.320 -0.000 0.000 0.204 133 K C 2.223 178.728 176.600 -0.158 0.000 1.052 133 K CA 1.344 57.556 56.287 -0.125 0.000 0.945 133 K CB -0.125 32.310 32.500 -0.107 0.000 0.722 133 K HN 0.261 nan 8.250 nan 0.000 0.443 134 M N 0.843 120.353 119.600 -0.150 0.000 2.175 134 M HA -0.144 4.336 4.480 -0.000 0.000 0.264 134 M C 2.326 178.335 176.300 -0.485 0.000 1.063 134 M CA 1.351 56.558 55.300 -0.156 0.000 1.119 134 M CB -0.173 32.460 32.600 0.055 0.000 1.377 134 M HN 0.057 nan 8.290 nan 0.000 0.415 135 K N 1.032 120.922 120.400 -0.850 0.000 2.009 135 K HA -0.213 4.107 4.320 -0.000 0.000 0.210 135 K C 1.599 177.846 176.600 -0.588 0.000 1.049 135 K CA 1.835 57.316 56.287 -1.345 0.000 0.929 135 K CB -0.026 31.939 32.500 -0.891 0.000 0.714 135 K HN 0.308 nan 8.250 nan 0.000 0.440 136 E N 0.064 120.060 120.200 -0.341 0.000 2.058 136 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 136 E C 1.964 178.466 176.600 -0.164 0.000 0.997 136 E CA 1.452 57.733 56.400 -0.200 0.000 0.801 136 E CB -0.185 29.431 29.700 -0.139 0.000 0.746 136 E HN 0.474 nan 8.360 nan 0.000 0.450 137 A N 0.666 123.390 122.820 -0.161 0.000 1.877 137 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 137 A C 2.330 179.865 177.584 -0.082 0.000 1.186 137 A CA 1.871 53.848 52.037 -0.100 0.000 0.620 137 A CB -0.507 18.446 19.000 -0.077 0.000 0.822 137 A HN 0.160 nan 8.150 nan 0.000 0.443 138 S N -0.496 115.133 115.700 -0.118 0.000 2.368 138 S HA -0.104 4.366 4.470 -0.000 0.000 0.224 138 S C 1.845 176.439 174.600 -0.010 0.000 1.029 138 S CA 1.345 59.530 58.200 -0.024 0.000 0.988 138 S CB -0.447 62.795 63.200 0.070 0.000 0.838 138 S HN 0.316 nan 8.310 nan 0.000 0.462 139 V N 1.634 121.507 119.914 -0.069 0.000 2.515 139 V HA -0.117 4.003 4.120 -0.000 0.000 0.250 139 V C 2.600 178.680 176.094 -0.024 0.000 1.058 139 V CA 1.831 64.113 62.300 -0.030 0.000 1.064 139 V CB -0.673 31.112 31.823 -0.064 0.000 0.675 139 V HN 0.599 nan 8.190 nan 0.000 0.461 140 S N -0.634 115.041 115.700 -0.041 0.000 2.387 140 S HA -0.203 4.267 4.470 -0.000 0.000 0.226 140 S C 1.793 176.386 174.600 -0.012 0.000 1.026 140 S CA 1.485 59.668 58.200 -0.028 0.000 0.972 140 S CB -0.331 62.846 63.200 -0.038 0.000 0.814 140 S HN 0.614 nan 8.310 nan 0.000 0.477 141 D N 1.437 121.834 120.400 -0.006 0.000 2.097 141 D HA 0.006 4.646 4.640 -0.000 0.000 0.197 141 D C 2.258 178.568 176.300 0.016 0.000 0.984 141 D CA 1.364 55.369 54.000 0.008 0.000 0.826 141 D CB -0.527 40.284 40.800 0.018 0.000 0.973 141 D HN 0.523 nan 8.370 nan 0.000 0.460 142 A N 0.698 123.533 122.820 0.025 0.000 2.019 142 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 142 A C 1.816 179.412 177.584 0.021 0.000 1.164 142 A CA 1.366 53.422 52.037 0.032 0.000 0.644 142 A CB -0.703 18.326 19.000 0.048 0.000 0.805 142 A HN 0.266 nan 8.150 nan 0.000 0.449 143 N N -0.409 118.298 118.700 0.011 0.000 2.398 143 N HA -0.007 4.733 4.740 -0.000 0.000 0.188 143 N C -0.228 175.285 175.510 0.005 0.000 1.122 143 N CA -0.048 53.006 53.050 0.006 0.000 0.866 143 N CB 0.240 38.727 38.487 -0.001 0.000 0.970 143 N HN 0.350 nan 8.380 nan 0.000 0.462 144 D N 0.283 120.687 120.400 0.007 0.000 2.277 144 D HA 0.042 4.682 4.640 -0.000 0.000 0.249 144 D C 0.695 177.000 176.300 0.009 0.000 1.134 144 D CA -0.090 53.913 54.000 0.006 0.000 0.863 144 D CB 1.133 41.936 40.800 0.005 0.000 1.143 144 D HN 0.125 nan 8.370 nan 0.000 0.458 145 S N 1.827 117.531 115.700 0.007 0.000 2.593 145 S HA -0.006 4.464 4.470 -0.000 0.000 0.217 145 S C 0.943 175.548 174.600 0.008 0.000 0.966 145 S CA -0.474 57.731 58.200 0.008 0.000 0.914 145 S CB 0.051 63.255 63.200 0.007 0.000 0.776 145 S HN 0.271 nan 8.310 nan 0.000 0.523 146 S N 1.126 116.831 115.700 0.007 0.000 2.498 146 S HA 0.472 4.942 4.470 -0.000 0.000 0.281 146 S C 1.271 175.876 174.600 0.009 0.000 1.265 146 S CA 0.585 58.789 58.200 0.007 0.000 1.071 146 S CB -0.293 62.910 63.200 0.006 0.000 0.894 146 S HN 1.378 nan 8.310 nan 0.000 0.491 147 G N 3.084 111.890 108.800 0.009 0.000 2.176 147 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.232 147 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.232 147 G C 0.120 175.028 174.900 0.012 0.000 0.986 147 G CA 0.244 45.351 45.100 0.011 0.000 0.643 147 G HN 1.502 nan 8.290 nan 0.000 0.522 148 T N -1.964 112.597 114.554 0.012 0.000 2.900 148 T HA 0.696 5.046 4.350 -0.000 0.000 0.303 148 T C -3.102 171.605 174.700 0.012 0.000 1.142 148 T CA -1.389 60.719 62.100 0.014 0.000 1.007 148 T CB 2.750 71.628 68.868 0.016 0.000 1.156 148 T HN 0.043 nan 8.240 nan 0.000 0.490 149 P HA 0.301 nan 4.420 nan 0.000 0.269 149 P C -0.316 176.990 177.300 0.011 0.000 1.209 149 P CA -0.248 62.859 63.100 0.011 0.000 0.776 149 P CB 0.488 32.195 31.700 0.012 0.000 0.876 150 S N 1.174 116.879 115.700 0.009 0.000 2.548 150 S HA 0.609 5.079 4.470 -0.000 0.000 0.277 150 S C 0.203 174.809 174.600 0.009 0.000 1.315 150 S CA 0.459 58.664 58.200 0.009 0.000 1.050 150 S CB -0.525 62.679 63.200 0.007 0.000 0.918 150 S HN 0.666 nan 8.310 nan 0.000 0.497 151 G N 2.682 111.488 108.800 0.010 0.000 2.489 151 G HA2 0.372 4.332 3.960 -0.000 0.000 0.305 151 G HA3 0.372 4.332 3.960 -0.000 0.000 0.305 151 G C -2.062 172.844 174.900 0.010 0.000 1.311 151 G CA -0.747 44.359 45.100 0.010 0.000 0.813 151 G HN 0.654 nan 8.290 nan 0.000 0.480 152 D N -1.188 119.218 120.400 0.010 0.000 2.280 152 D HA 0.531 5.171 4.640 -0.000 0.000 0.236 152 D C 0.371 176.678 176.300 0.011 0.000 1.082 152 D CA -0.393 53.612 54.000 0.009 0.000 0.834 152 D CB 1.072 41.876 40.800 0.007 0.000 1.100 152 D HN 0.353 nan 8.370 nan 0.000 0.486 153 C N 3.012 122.319 119.300 0.012 0.000 2.976 153 C HA 0.143 4.603 4.460 -0.000 0.000 0.274 153 C C 2.115 177.112 174.990 0.011 0.000 1.487 153 C CA 0.094 59.122 59.018 0.015 0.000 1.789 153 C CB -1.517 26.235 27.740 0.020 0.000 2.771 153 C HN 0.763 nan 8.230 nan 0.000 0.551 154 S N 1.551 117.254 115.700 0.006 0.000 2.382 154 S HA -0.178 4.292 4.470 -0.000 0.000 0.228 154 S C 1.978 176.576 174.600 -0.004 0.000 1.027 154 S CA 1.991 60.191 58.200 0.000 0.000 0.991 154 S CB -0.562 62.637 63.200 -0.002 0.000 0.823 154 S HN 0.679 nan 8.310 nan 0.000 0.469 155 S N 1.780 117.478 115.700 -0.004 0.000 2.402 155 S HA 0.084 4.554 4.470 -0.000 0.000 0.229 155 S C 1.921 176.513 174.600 -0.013 0.000 1.021 155 S CA 0.794 58.988 58.200 -0.011 0.000 0.974 155 S CB -0.731 62.464 63.200 -0.008 0.000 0.800 155 S HN 0.554 nan 8.310 nan 0.000 0.484 156 L N 1.054 122.279 121.223 0.004 0.000 2.056 156 L HA -0.008 4.332 4.340 -0.000 0.000 0.207 156 L C 2.895 179.774 176.870 0.016 0.000 1.078 156 L CA 1.328 56.178 54.840 0.017 0.000 0.749 156 L CB -0.587 41.493 42.059 0.036 0.000 0.901 156 L HN 0.344 nan 8.230 nan 0.000 0.433 157 S N -0.376 115.333 115.700 0.015 0.000 2.423 157 S HA -0.085 4.385 4.470 -0.000 0.000 0.231 157 S C 2.069 176.669 174.600 0.000 0.000 1.014 157 S CA 0.997 59.209 58.200 0.020 0.000 0.965 157 S CB -0.076 63.133 63.200 0.014 0.000 0.785 157 S HN 0.484 nan 8.310 nan 0.000 0.495 158 A N 1.454 124.260 122.820 -0.023 0.000 1.872 158 A HA -0.061 4.259 4.320 -0.000 0.000 0.214 158 A C 1.999 179.524 177.584 -0.099 0.000 1.187 158 A CA 1.363 53.373 52.037 -0.045 0.000 0.614 158 A CB -0.595 18.380 19.000 -0.043 0.000 0.826 158 A HN 0.539 nan 8.150 nan 0.000 0.442 159 E N -0.438 119.684 120.200 -0.130 0.000 2.058 159 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 159 E C 1.924 178.270 176.600 -0.424 0.000 0.997 159 E CA 1.558 57.781 56.400 -0.295 0.000 0.801 159 E CB -0.222 29.360 29.700 -0.197 0.000 0.746 159 E HN 0.429 nan 8.360 nan 0.000 0.450 160 L N 0.652 121.805 121.223 -0.115 0.000 1.989 160 L HA -0.082 4.258 4.340 -0.000 0.000 0.211 160 L C 2.310 179.278 176.870 0.162 0.000 1.071 160 L CA 2.575 57.467 54.840 0.086 0.000 0.749 160 L CB -1.102 41.071 42.059 0.190 0.000 0.890 160 L HN 0.211 nan 8.230 nan 0.000 0.431 161 G N -2.050 106.810 108.800 0.099 0.000 2.442 161 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 161 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 161 G C 1.458 176.409 174.900 0.084 0.000 1.141 161 G CA 1.261 46.434 45.100 0.121 0.000 0.763 161 G HN 0.456 nan 8.290 nan 0.000 0.554 162 T N 0.326 114.834 114.554 -0.078 0.000 2.788 162 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 162 T C 2.086 176.762 174.700 -0.040 0.000 1.044 162 T CA 1.265 63.296 62.100 -0.114 0.000 1.139 162 T CB -0.282 68.441 68.868 -0.242 0.000 0.867 162 T HN 0.350 nan 8.240 nan 0.000 0.454 163 Y N 0.300 120.632 120.300 0.053 0.000 2.163 163 Y HA 0.045 4.595 4.550 -0.000 0.000 0.288 163 Y C 2.056 177.944 175.900 -0.020 0.000 1.136 163 Y CA -0.030 58.057 58.100 -0.021 0.000 1.147 163 Y CB -1.148 37.249 38.460 -0.105 0.000 0.987 163 Y HN 0.186 nan 8.280 nan 0.000 0.509 164 F N 0.752 120.798 119.950 0.160 0.000 2.095 164 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 164 F C 2.161 177.997 175.800 0.060 0.000 1.104 164 F CA 1.829 59.883 58.000 0.090 0.000 1.232 164 F CB -0.586 38.446 39.000 0.053 0.000 0.987 164 F HN 0.061 nan 8.300 nan 0.000 0.475 165 D N -0.251 120.294 120.400 0.241 0.000 2.149 165 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 165 D C 2.337 178.701 176.300 0.107 0.000 0.990 165 D CA 1.062 55.141 54.000 0.132 0.000 0.839 165 D CB -0.429 40.418 40.800 0.078 0.000 0.948 165 D HN 0.280 nan 8.370 nan 0.000 0.460 166 R N 0.529 121.096 120.500 0.111 0.000 2.096 166 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 166 R C 2.270 178.615 176.300 0.076 0.000 1.127 166 R CA 1.212 57.364 56.100 0.087 0.000 0.968 166 R CB -0.169 30.194 30.300 0.106 0.000 0.861 166 R HN 0.114 nan 8.270 nan 0.000 0.440 167 A N 0.964 123.838 122.820 0.090 0.000 1.897 167 A HA -0.041 4.279 4.320 -0.000 0.000 0.215 167 A C 2.342 179.981 177.584 0.093 0.000 1.181 167 A CA 1.433 53.517 52.037 0.079 0.000 0.620 167 A CB -0.569 18.478 19.000 0.079 0.000 0.821 167 A HN 0.376 nan 8.150 nan 0.000 0.443 168 A N 0.327 123.211 122.820 0.106 0.000 1.933 168 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 168 A C 2.499 180.120 177.584 0.062 0.000 1.175 168 A CA 2.442 54.529 52.037 0.083 0.000 0.628 168 A CB -0.850 18.196 19.000 0.077 0.000 0.814 168 A HN 1.008 nan 8.150 nan 0.000 0.444 169 S N -0.558 115.177 115.700 0.059 0.000 2.446 169 S HA 0.278 4.748 4.470 -0.000 0.000 0.225 169 S C 1.924 176.554 174.600 0.049 0.000 1.016 169 S CA 0.923 59.151 58.200 0.046 0.000 0.943 169 S CB -0.361 62.862 63.200 0.038 0.000 0.786 169 S HN 0.832 nan 8.310 nan 0.000 0.508 170 A N 1.557 124.410 122.820 0.054 0.000 2.119 170 A HA 0.187 4.507 4.320 -0.000 0.000 0.217 170 A C 2.187 179.816 177.584 0.075 0.000 1.153 170 A CA 1.208 53.274 52.037 0.048 0.000 0.692 170 A CB -0.748 18.271 19.000 0.032 0.000 0.799 170 A HN 1.118 nan 8.150 nan 0.000 0.458 171 V N -2.836 117.141 119.914 0.105 0.000 3.650 171 V HA 0.242 4.361 4.120 -0.000 0.000 0.271 171 V C 0.610 176.790 176.094 0.143 0.000 1.281 171 V CA 0.725 63.134 62.300 0.181 0.000 1.120 171 V CB -0.911 31.043 31.823 0.219 0.000 0.856 171 V HN 0.487 nan 8.190 nan 0.000 0.443 172 S N 0.000 115.748 115.700 0.080 0.000 2.498 172 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 172 S CA 0.000 58.234 58.200 0.056 0.000 1.107 172 S CB 0.000 63.216 63.200 0.027 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517