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 2f7b_1_A DATA FIRST_RESID 90 DATA SEQUENCE QTLRIGYVSS LLYGLLPEII YLFRQQNPEI HIELIECGTK DQINALKQGK DATA SEQUENCE IDLGFGRLKI TDPAIRRIVL HKEQLKLAIH KHHHPNQFAA TGVHLSQIID DATA SEQUENCE EPMLLYPVSQ KPNFATFIQS LFTELGLVPS KLTEIREIQL ALGLVAAGEG DATA SEQUENCE VCIVPASAMD IGVKNLLYIP ILDDDAYSPI SLAVRNMDHS NYIPKILACV DATA SEQUENCE QEVFATHHIR PLIE 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 90 Q HA 0.000 nan 4.340 nan 0.000 0.214 90 Q C 0.000 176.076 176.000 0.127 0.000 1.003 90 Q CA 0.000 55.865 55.803 0.103 0.000 1.022 90 Q CB 0.000 28.813 28.738 0.125 0.000 1.108 91 T N 1.762 116.384 114.554 0.114 0.000 2.792 91 T HA 0.541 4.891 4.350 -0.000 0.000 0.280 91 T C -1.359 173.349 174.700 0.013 0.000 0.990 91 T CA -0.510 61.658 62.100 0.113 0.000 0.960 91 T CB 0.766 69.725 68.868 0.152 0.000 0.939 91 T HN 0.320 nan 8.240 nan 0.000 0.439 92 L N 4.619 125.805 121.223 -0.060 0.000 2.265 92 L HA 0.513 4.853 4.340 -0.000 0.000 0.289 92 L C -0.170 176.581 176.870 -0.199 0.000 1.033 92 L CA -0.351 54.359 54.840 -0.217 0.000 0.814 92 L CB 0.413 42.308 42.059 -0.273 0.000 1.203 92 L HN 0.497 nan 8.230 nan 0.000 0.423 93 R N 6.515 126.905 120.500 -0.184 0.000 2.229 93 R HA 0.562 4.902 4.340 -0.000 0.000 0.332 93 R C -0.996 175.238 176.300 -0.111 0.000 0.989 93 R CA -0.404 55.628 56.100 -0.114 0.000 0.842 93 R CB 1.055 31.316 30.300 -0.065 0.000 1.119 93 R HN 0.616 nan 8.270 nan 0.000 0.456 94 I N 2.199 122.736 120.570 -0.055 0.000 2.382 94 I HA 0.282 4.451 4.170 -0.000 0.000 0.286 94 I C 0.744 176.939 176.117 0.130 0.000 1.002 94 I CA -0.696 60.619 61.300 0.024 0.000 1.135 94 I CB 1.955 39.977 38.000 0.037 0.000 1.288 94 I HN 0.628 nan 8.210 nan 0.000 0.448 95 G N 5.728 114.597 108.800 0.114 0.000 2.444 95 G HA2 0.490 4.450 3.960 -0.000 0.000 0.268 95 G HA3 0.490 4.450 3.960 -0.000 0.000 0.268 95 G C -1.193 173.861 174.900 0.257 0.000 1.203 95 G CA -0.069 45.098 45.100 0.113 0.000 0.835 95 G HN 0.675 nan 8.290 nan 0.000 0.543 96 Y N -0.601 119.735 120.300 0.060 0.000 2.609 96 Y HA 0.642 5.192 4.550 -0.000 0.000 0.336 96 Y C -0.686 175.228 175.900 0.023 0.000 1.129 96 Y CA -1.768 56.372 58.100 0.067 0.000 1.040 96 Y CB 1.172 39.636 38.460 0.008 0.000 1.310 96 Y HN 0.781 nan 8.280 nan 0.000 0.460 97 V N 0.386 120.349 119.914 0.082 0.000 2.612 97 V HA 0.524 4.644 4.120 -0.000 0.000 0.301 97 V C 0.930 177.109 176.094 0.142 0.000 1.046 97 V CA 0.095 62.392 62.300 -0.005 0.000 0.946 97 V CB 1.217 33.051 31.823 0.019 0.000 1.003 97 V HN 1.286 nan 8.190 nan 0.000 0.459 98 S N 2.202 117.943 115.700 0.069 0.000 2.402 98 S HA -0.181 4.288 4.470 -0.000 0.000 0.229 98 S C 1.915 176.496 174.600 -0.032 0.000 1.021 98 S CA 1.441 59.696 58.200 0.092 0.000 0.974 98 S CB -0.958 62.274 63.200 0.053 0.000 0.800 98 S HN 1.629 nan 8.310 nan 0.000 0.484 99 S N 2.377 118.098 115.700 0.036 0.000 2.440 99 S HA 0.028 4.498 4.470 -0.000 0.000 0.238 99 S C 1.722 176.353 174.600 0.051 0.000 1.010 99 S CA 1.018 59.283 58.200 0.110 0.000 0.972 99 S CB -0.963 62.251 63.200 0.022 0.000 0.774 99 S HN 0.574 nan 8.310 nan 0.000 0.501 100 L N 0.465 121.681 121.223 -0.012 0.000 2.465 100 L HA 0.166 4.506 4.340 -0.000 0.000 0.224 100 L C 1.985 178.748 176.870 -0.178 0.000 1.145 100 L CA 0.435 55.250 54.840 -0.042 0.000 0.834 100 L CB -0.493 41.569 42.059 0.005 0.000 0.944 100 L HN 0.340 nan 8.230 nan 0.000 0.451 101 L N -1.427 119.587 121.223 -0.348 0.000 2.465 101 L HA -0.154 4.186 4.340 -0.000 0.000 0.224 101 L C 1.524 178.080 176.870 -0.524 0.000 1.145 101 L CA 0.725 55.267 54.840 -0.497 0.000 0.834 101 L CB -0.352 41.350 42.059 -0.595 0.000 0.944 101 L HN 0.280 nan 8.230 nan 0.000 0.451 102 Y N -0.561 119.682 120.300 -0.095 0.000 2.466 102 Y HA 0.266 4.816 4.550 -0.000 0.000 0.272 102 Y C 1.598 177.423 175.900 -0.126 0.000 1.169 102 Y CA -0.158 57.879 58.100 -0.105 0.000 1.285 102 Y CB -0.273 38.127 38.460 -0.100 0.000 1.078 102 Y HN 0.001 nan 8.280 nan 0.000 0.523 103 G N -0.573 108.195 108.800 -0.053 0.000 3.099 103 G HA2 0.302 4.262 3.960 -0.000 0.000 0.151 103 G HA3 0.302 4.262 3.960 -0.000 0.000 0.151 103 G C 0.561 175.345 174.900 -0.193 0.000 1.265 103 G CA -0.546 44.485 45.100 -0.116 0.000 0.981 103 G HN 0.108 nan 8.290 nan 0.000 0.601 104 L N 0.202 121.277 121.223 -0.245 0.000 2.509 104 L HA 0.143 4.483 4.340 -0.000 0.000 0.222 104 L C 2.543 179.307 176.870 -0.177 0.000 1.123 104 L CA -0.041 54.636 54.840 -0.272 0.000 0.856 104 L CB -0.159 41.647 42.059 -0.422 0.000 0.985 104 L HN 0.311 nan 8.230 nan 0.000 0.456 105 L N 1.570 122.677 121.223 -0.193 0.000 2.012 105 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 105 L C -0.449 176.260 176.870 -0.268 0.000 1.073 105 L CA 2.218 56.888 54.840 -0.283 0.000 0.748 105 L CB -1.410 40.418 42.059 -0.385 0.000 0.891 105 L HN 0.075 nan 8.230 nan 0.000 0.431 106 P HA -0.176 nan 4.420 nan 0.000 0.216 106 P C 1.409 178.660 177.300 -0.081 0.000 1.150 106 P CA 1.512 64.499 63.100 -0.188 0.000 0.837 106 P CB -0.014 31.569 31.700 -0.195 0.000 0.786 107 E N -0.695 119.462 120.200 -0.072 0.000 2.085 107 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 107 E C 1.967 178.618 176.600 0.085 0.000 0.994 107 E CA 0.938 57.345 56.400 0.011 0.000 0.801 107 E CB -0.524 29.176 29.700 0.001 0.000 0.743 107 E HN 0.233 nan 8.360 nan 0.000 0.453 108 I N 0.883 121.469 120.570 0.026 0.000 2.179 108 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 108 I C 2.173 178.336 176.117 0.076 0.000 1.088 108 I CA 0.679 62.015 61.300 0.059 0.000 1.357 108 I CB -0.183 37.820 38.000 0.006 0.000 1.051 108 I HN 0.166 nan 8.210 nan 0.000 0.409 109 I N -0.049 120.514 120.570 -0.013 0.000 2.252 109 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 109 I C 2.568 178.751 176.117 0.111 0.000 1.102 109 I CA 1.781 63.079 61.300 -0.002 0.000 1.385 109 I CB -1.351 36.576 38.000 -0.123 0.000 1.064 109 I HN 0.270 nan 8.210 nan 0.000 0.414 110 Y N 1.574 121.870 120.300 -0.006 0.000 2.128 110 Y HA -0.280 4.270 4.550 -0.000 0.000 0.284 110 Y C 2.564 178.492 175.900 0.047 0.000 1.154 110 Y CA 1.680 59.787 58.100 0.012 0.000 1.149 110 Y CB -0.290 38.160 38.460 -0.016 0.000 0.976 110 Y HN 0.069 nan 8.280 nan 0.000 0.505 111 L N -0.409 120.922 121.223 0.180 0.000 2.046 111 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 111 L C 2.238 179.135 176.870 0.045 0.000 1.077 111 L CA 1.848 56.747 54.840 0.098 0.000 0.747 111 L CB -1.306 40.843 42.059 0.151 0.000 0.896 111 L HN 0.370 nan 8.230 nan 0.000 0.432 112 F N 0.372 120.310 119.950 -0.020 0.000 2.091 112 F HA -0.283 4.244 4.527 -0.000 0.000 0.299 112 F C 2.779 178.543 175.800 -0.059 0.000 1.103 112 F CA 2.168 60.158 58.000 -0.017 0.000 1.228 112 F CB -0.314 38.691 39.000 0.008 0.000 0.984 112 F HN 0.060 nan 8.300 nan 0.000 0.477 113 R N -0.162 120.399 120.500 0.101 0.000 2.083 113 R HA -0.199 4.141 4.340 -0.000 0.000 0.237 113 R C 2.220 178.405 176.300 -0.192 0.000 1.137 113 R CA 1.856 57.932 56.100 -0.040 0.000 0.951 113 R CB -0.239 30.015 30.300 -0.076 0.000 0.851 113 R HN 0.332 nan 8.270 nan 0.000 0.434 114 Q N 0.268 119.909 119.800 -0.267 0.000 2.119 114 Q HA -0.144 4.195 4.340 -0.000 0.000 0.201 114 Q C 1.932 177.826 176.000 -0.178 0.000 0.972 114 Q CA 1.407 57.065 55.803 -0.241 0.000 0.847 114 Q CB -0.152 28.424 28.738 -0.269 0.000 0.903 114 Q HN 0.535 nan 8.270 nan 0.000 0.433 115 Q N 0.232 119.914 119.800 -0.196 0.000 2.230 115 Q HA 0.021 4.361 4.340 -0.000 0.000 0.202 115 Q C 0.135 175.981 176.000 -0.256 0.000 0.963 115 Q CA 0.525 56.210 55.803 -0.197 0.000 0.866 115 Q CB 0.358 28.983 28.738 -0.189 0.000 0.931 115 Q HN 0.325 nan 8.270 nan 0.000 0.452 116 N N 0.322 118.812 118.700 -0.351 0.000 2.723 116 N HA 0.128 4.868 4.740 -0.000 0.000 0.290 116 N C -2.302 173.097 175.510 -0.185 0.000 1.882 116 N CA -0.816 52.033 53.050 -0.335 0.000 0.851 116 N CB 1.266 39.361 38.487 -0.653 0.000 1.234 116 N HN 0.098 nan 8.380 nan 0.000 0.491 117 P HA -0.162 nan 4.420 nan 0.000 0.222 117 P C 1.350 178.639 177.300 -0.019 0.000 1.147 117 P CA 1.193 64.254 63.100 -0.065 0.000 0.790 117 P CB 0.413 32.076 31.700 -0.061 0.000 0.780 118 E N 0.972 121.160 120.200 -0.019 0.000 2.153 118 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 118 E C 0.896 177.529 176.600 0.055 0.000 0.988 118 E CA 0.586 56.994 56.400 0.014 0.000 0.811 118 E CB -1.041 28.663 29.700 0.007 0.000 0.746 118 E HN 0.307 nan 8.360 nan 0.000 0.466 119 I N 2.603 123.213 120.570 0.067 0.000 2.471 119 I HA 0.022 4.192 4.170 -0.000 0.000 0.286 119 I C 0.345 176.557 176.117 0.158 0.000 1.079 119 I CA -0.464 60.916 61.300 0.134 0.000 1.398 119 I CB 0.259 38.382 38.000 0.206 0.000 1.403 119 I HN 0.053 nan 8.210 nan 0.000 0.530 120 H N 7.294 126.399 119.070 0.059 0.000 2.690 120 H HA 0.473 5.029 4.556 -0.000 0.000 0.314 120 H C -0.739 174.611 175.328 0.037 0.000 1.069 120 H CA -0.102 55.971 56.048 0.041 0.000 1.436 120 H CB 0.600 30.377 29.762 0.026 0.000 1.462 120 H HN 0.410 nan 8.280 nan 0.000 0.511 121 I N 5.067 125.365 120.570 -0.453 0.000 2.354 121 I HA 0.202 4.372 4.170 -0.000 0.000 0.292 121 I C -0.231 175.611 176.117 -0.457 0.000 0.989 121 I CA -0.434 60.667 61.300 -0.333 0.000 1.188 121 I CB 1.444 39.353 38.000 -0.151 0.000 1.342 121 I HN 0.592 nan 8.210 nan 0.000 0.457 122 E N 7.162 127.193 120.200 -0.282 0.000 2.114 122 E HA 0.442 4.792 4.350 -0.000 0.000 0.266 122 E C -1.133 175.427 176.600 -0.067 0.000 0.896 122 E CA -0.597 55.708 56.400 -0.159 0.000 0.750 122 E CB 1.896 31.549 29.700 -0.078 0.000 1.121 122 E HN 0.442 nan 8.360 nan 0.000 0.413 123 L N 4.664 125.872 121.223 -0.025 0.000 2.305 123 L HA 0.471 4.810 4.340 -0.000 0.000 0.281 123 L C -0.252 176.737 176.870 0.199 0.000 1.085 123 L CA -0.296 54.593 54.840 0.081 0.000 0.813 123 L CB 0.561 42.609 42.059 -0.018 0.000 1.157 123 L HN 0.431 nan 8.230 nan 0.000 0.436 124 I N 2.755 123.468 120.570 0.240 0.000 2.478 124 I HA 0.205 4.375 4.170 -0.000 0.000 0.287 124 I C -0.077 175.929 176.117 -0.184 0.000 1.042 124 I CA -0.503 60.837 61.300 0.066 0.000 1.067 124 I CB 2.143 40.150 38.000 0.010 0.000 1.233 124 I HN 0.582 nan 8.210 nan 0.000 0.431 125 E N 5.309 125.286 120.200 -0.371 0.000 2.351 125 E HA 0.204 4.554 4.350 -0.000 0.000 0.266 125 E C -1.392 175.002 176.600 -0.344 0.000 1.031 125 E CA 0.052 56.043 56.400 -0.680 0.000 0.911 125 E CB 0.924 30.362 29.700 -0.438 0.000 0.986 125 E HN 0.619 nan 8.360 nan 0.000 0.446 126 C N 4.385 123.493 119.300 -0.320 0.000 2.752 126 C HA 0.566 5.026 4.460 -0.000 0.000 0.360 126 C C 0.472 175.399 174.990 -0.105 0.000 1.081 126 C CA -0.280 58.648 59.018 -0.151 0.000 1.272 126 C CB 0.271 27.951 27.740 -0.099 0.000 1.754 126 C HN 0.909 nan 8.230 nan 0.000 0.483 127 G N 3.886 112.650 108.800 -0.060 0.000 2.664 127 G HA2 0.360 4.320 3.960 -0.000 0.000 0.242 127 G HA3 0.360 4.320 3.960 -0.000 0.000 0.242 127 G C 0.928 175.826 174.900 -0.003 0.000 1.225 127 G CA 0.552 45.641 45.100 -0.018 0.000 0.849 127 G HN 0.872 nan 8.290 nan 0.000 0.581 128 T N 0.561 115.128 114.554 0.021 0.000 2.708 128 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 128 T C 2.398 177.103 174.700 0.008 0.000 1.037 128 T CA 1.645 63.758 62.100 0.022 0.000 1.146 128 T CB -0.150 68.742 68.868 0.040 0.000 0.865 128 T HN 0.489 nan 8.240 nan 0.000 0.435 129 K N 1.511 121.918 120.400 0.012 0.000 2.026 129 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 129 K C 1.795 178.394 176.600 -0.003 0.000 1.048 129 K CA 1.463 57.753 56.287 0.005 0.000 0.929 129 K CB -0.560 31.947 32.500 0.011 0.000 0.713 129 K HN 0.107 nan 8.250 nan 0.000 0.439 130 D N 0.504 120.902 120.400 -0.004 0.000 2.265 130 D HA -0.144 4.496 4.640 -0.000 0.000 0.208 130 D C 1.719 178.009 176.300 -0.017 0.000 0.977 130 D CA 0.887 54.881 54.000 -0.010 0.000 0.871 130 D CB 0.013 40.804 40.800 -0.014 0.000 0.925 130 D HN 0.442 nan 8.370 nan 0.000 0.485 131 Q N -0.270 119.520 119.800 -0.018 0.000 2.224 131 Q HA -0.087 4.253 4.340 -0.000 0.000 0.203 131 Q C 2.054 178.039 176.000 -0.025 0.000 0.970 131 Q CA 0.436 56.225 55.803 -0.024 0.000 0.865 131 Q CB 0.227 28.951 28.738 -0.023 0.000 0.922 131 Q HN 0.289 nan 8.270 nan 0.000 0.445 132 I N 1.197 121.754 120.570 -0.021 0.000 2.113 132 I HA -0.274 3.896 4.170 -0.000 0.000 0.238 132 I C 1.849 177.955 176.117 -0.018 0.000 1.070 132 I CA 1.348 62.635 61.300 -0.021 0.000 1.332 132 I CB -1.231 36.759 38.000 -0.016 0.000 1.044 132 I HN 0.257 nan 8.210 nan 0.000 0.402 133 N N 0.986 119.677 118.700 -0.014 0.000 2.166 133 N HA -0.080 4.660 4.740 -0.000 0.000 0.186 133 N C 1.876 177.378 175.510 -0.013 0.000 1.019 133 N CA 1.500 54.543 53.050 -0.012 0.000 0.856 133 N CB -0.161 38.321 38.487 -0.009 0.000 0.993 133 N HN 0.372 nan 8.380 nan 0.000 0.426 134 A N 0.959 123.769 122.820 -0.016 0.000 1.902 134 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 134 A C 2.400 179.973 177.584 -0.018 0.000 1.181 134 A CA 0.887 52.913 52.037 -0.017 0.000 0.623 134 A CB -0.692 18.296 19.000 -0.021 0.000 0.818 134 A HN 0.224 nan 8.150 nan 0.000 0.443 135 L N -0.703 120.507 121.223 -0.023 0.000 2.017 135 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 135 L C 2.614 179.474 176.870 -0.017 0.000 1.073 135 L CA 1.866 56.692 54.840 -0.024 0.000 0.745 135 L CB -0.421 41.618 42.059 -0.033 0.000 0.894 135 L HN 0.336 nan 8.230 nan 0.000 0.432 136 K N -0.225 120.165 120.400 -0.016 0.000 2.063 136 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 136 K C 1.936 178.531 176.600 -0.008 0.000 1.048 136 K CA 1.516 57.795 56.287 -0.013 0.000 0.928 136 K CB -0.141 32.352 32.500 -0.012 0.000 0.713 136 K HN 0.406 nan 8.250 nan 0.000 0.442 137 Q N -0.709 119.087 119.800 -0.007 0.000 2.403 137 Q HA 0.076 4.416 4.340 -0.000 0.000 0.203 137 Q C 0.655 176.655 176.000 -0.001 0.000 0.932 137 Q CA 0.399 56.200 55.803 -0.003 0.000 0.945 137 Q CB 0.787 29.523 28.738 -0.004 0.000 1.045 137 Q HN 0.518 nan 8.270 nan 0.000 0.511 138 G N 1.432 110.231 108.800 -0.002 0.000 2.153 138 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.252 138 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.252 138 G C 0.689 175.589 174.900 0.000 0.000 0.994 138 G CA 0.694 45.796 45.100 0.003 0.000 0.698 138 G HN 0.333 nan 8.290 nan 0.000 0.521 139 K N -0.515 119.882 120.400 -0.006 0.000 2.243 139 K HA 0.320 4.640 4.320 -0.000 0.000 0.201 139 K C 1.461 178.052 176.600 -0.015 0.000 1.051 139 K CA 1.265 57.548 56.287 -0.007 0.000 0.970 139 K CB 0.194 32.689 32.500 -0.008 0.000 0.755 139 K HN 0.809 nan 8.250 nan 0.000 0.465 140 I N -3.364 117.193 120.570 -0.022 0.000 3.042 140 I HA 0.327 4.497 4.170 -0.000 0.000 0.310 140 I C -0.568 175.521 176.117 -0.046 0.000 1.117 140 I CA -0.893 60.385 61.300 -0.037 0.000 1.003 140 I CB 2.244 40.223 38.000 -0.035 0.000 1.228 140 I HN -0.254 nan 8.210 nan 0.000 0.443 141 D N 2.287 122.636 120.400 -0.085 0.000 2.455 141 D HA 0.335 4.975 4.640 -0.000 0.000 0.228 141 D C 0.093 176.338 176.300 -0.093 0.000 1.070 141 D CA 0.846 54.793 54.000 -0.088 0.000 0.881 141 D CB 1.210 41.867 40.800 -0.239 0.000 1.087 141 D HN 0.360 nan 8.370 nan 0.000 0.498 142 L N 0.267 121.406 121.223 -0.139 0.000 2.408 142 L HA 0.644 4.984 4.340 -0.000 0.000 0.268 142 L C -0.021 176.752 176.870 -0.161 0.000 0.986 142 L CA -1.004 53.726 54.840 -0.183 0.000 0.820 142 L CB 2.734 44.658 42.059 -0.224 0.000 1.303 142 L HN -0.189 nan 8.230 nan 0.000 0.411 143 G N 1.740 110.397 108.800 -0.237 0.000 2.605 143 G HA2 0.634 4.594 3.960 -0.000 0.000 0.304 143 G HA3 0.634 4.594 3.960 -0.000 0.000 0.304 143 G C -1.307 173.449 174.900 -0.240 0.000 1.333 143 G CA -0.231 44.784 45.100 -0.141 0.000 0.973 143 G HN 0.259 nan 8.290 nan 0.000 0.507 144 F N 2.357 122.319 119.950 0.020 0.000 2.391 144 F HA 0.603 5.129 4.527 -0.000 0.000 0.359 144 F C 1.016 176.840 175.800 0.041 0.000 1.122 144 F CA -0.068 57.953 58.000 0.035 0.000 1.120 144 F CB 2.065 41.095 39.000 0.049 0.000 1.142 144 F HN 0.560 nan 8.300 nan 0.000 0.483 145 G N 2.406 111.303 108.800 0.163 0.000 2.816 145 G HA2 0.612 4.572 3.960 -0.000 0.000 0.288 145 G HA3 0.612 4.572 3.960 -0.000 0.000 0.288 145 G C -0.157 174.810 174.900 0.111 0.000 1.334 145 G CA -0.983 44.182 45.100 0.109 0.000 0.978 145 G HN 0.655 nan 8.290 nan 0.000 0.493 146 R N -1.538 119.016 120.500 0.090 0.000 2.549 146 R HA 0.377 4.716 4.340 -0.000 0.000 0.344 146 R C -0.334 176.009 176.300 0.072 0.000 0.979 146 R CA -0.178 55.986 56.100 0.106 0.000 1.140 146 R CB -0.212 30.136 30.300 0.081 0.000 1.377 146 R HN 0.376 nan 8.270 nan 0.000 0.541 147 L N -2.574 118.638 121.223 -0.019 0.000 2.415 147 L HA 0.577 4.917 4.340 -0.000 0.000 0.256 147 L C -0.890 175.892 176.870 -0.146 0.000 1.010 147 L CA -1.332 53.374 54.840 -0.223 0.000 0.826 147 L CB 1.654 43.536 42.059 -0.295 0.000 1.405 147 L HN -0.117 nan 8.230 nan 0.000 0.410 148 K N 1.691 121.977 120.400 -0.190 0.000 2.315 148 K HA 0.617 4.937 4.320 -0.000 0.000 0.291 148 K C -1.368 175.198 176.600 -0.056 0.000 1.074 148 K CA -0.021 56.213 56.287 -0.088 0.000 0.936 148 K CB 0.082 32.541 32.500 -0.068 0.000 1.049 148 K HN 0.705 nan 8.250 nan 0.000 0.471 149 I N 3.788 124.338 120.570 -0.034 0.000 2.533 149 I HA 0.181 4.351 4.170 -0.000 0.000 0.290 149 I C -0.168 175.939 176.117 -0.017 0.000 1.056 149 I CA -0.769 60.519 61.300 -0.020 0.000 1.057 149 I CB 2.372 40.363 38.000 -0.015 0.000 1.240 149 I HN 0.639 nan 8.210 nan 0.000 0.423 150 T N 0.902 115.449 114.554 -0.012 0.000 2.918 150 T HA 0.589 4.939 4.350 -0.000 0.000 0.286 150 T C -1.006 173.688 174.700 -0.011 0.000 1.026 150 T CA -0.716 61.377 62.100 -0.011 0.000 1.031 150 T CB 2.551 71.415 68.868 -0.007 0.000 1.046 150 T HN 0.578 nan 8.240 nan 0.000 0.479 151 D N 1.460 121.852 120.400 -0.013 0.000 2.927 151 D HA 0.301 4.941 4.640 -0.000 0.000 0.219 151 D C -2.209 174.084 176.300 -0.013 0.000 1.248 151 D CA -1.784 52.209 54.000 -0.012 0.000 0.861 151 D CB 2.733 43.525 40.800 -0.014 0.000 1.677 151 D HN 0.205 nan 8.370 nan 0.000 0.511 152 P HA -0.023 nan 4.420 nan 0.000 0.219 152 P C 0.840 178.133 177.300 -0.012 0.000 1.146 152 P CA 0.870 63.965 63.100 -0.009 0.000 0.808 152 P CB 0.263 31.960 31.700 -0.006 0.000 0.779 153 A N -1.474 121.337 122.820 -0.015 0.000 2.208 153 A HA 0.077 4.397 4.320 -0.000 0.000 0.209 153 A C 0.831 178.399 177.584 -0.027 0.000 1.161 153 A CA 0.589 52.615 52.037 -0.019 0.000 0.782 153 A CB -0.430 18.560 19.000 -0.017 0.000 0.816 153 A HN 0.037 nan 8.150 nan 0.000 0.477 154 I N -0.130 120.424 120.570 -0.026 0.000 2.433 154 I HA 0.341 4.511 4.170 -0.000 0.000 0.292 154 I C 0.151 176.247 176.117 -0.034 0.000 1.001 154 I CA -0.612 60.668 61.300 -0.033 0.000 1.119 154 I CB 1.457 39.437 38.000 -0.033 0.000 1.289 154 I HN 0.225 nan 8.210 nan 0.000 0.438 155 R N 5.616 126.091 120.500 -0.041 0.000 2.221 155 R HA 0.377 4.716 4.340 -0.000 0.000 0.327 155 R C -0.251 176.021 176.300 -0.047 0.000 1.033 155 R CA -0.543 55.533 56.100 -0.039 0.000 0.887 155 R CB 0.867 31.143 30.300 -0.040 0.000 1.057 155 R HN 0.619 nan 8.270 nan 0.000 0.455 156 R N 5.736 126.213 120.500 -0.038 0.000 2.229 156 R HA 0.289 4.629 4.340 -0.000 0.000 0.332 156 R C -0.902 175.377 176.300 -0.036 0.000 0.989 156 R CA -0.414 55.662 56.100 -0.040 0.000 0.842 156 R CB 0.649 30.933 30.300 -0.027 0.000 1.119 156 R HN 0.613 nan 8.270 nan 0.000 0.456 157 I N 5.641 126.182 120.570 -0.049 0.000 2.330 157 I HA 0.187 4.357 4.170 -0.000 0.000 0.286 157 I C -0.347 175.755 176.117 -0.026 0.000 1.025 157 I CA -0.930 60.346 61.300 -0.041 0.000 1.197 157 I CB 1.808 39.775 38.000 -0.055 0.000 1.358 157 I HN 0.297 nan 8.210 nan 0.000 0.467 158 V N 7.419 127.327 119.914 -0.010 0.000 2.427 158 V HA 0.132 4.252 4.120 -0.000 0.000 0.268 158 V C 1.090 177.186 176.094 0.003 0.000 1.046 158 V CA -0.023 62.284 62.300 0.013 0.000 0.970 158 V CB 1.023 32.858 31.823 0.021 0.000 1.001 158 V HN 0.697 nan 8.190 nan 0.000 0.476 159 L N 3.336 124.577 121.223 0.030 0.000 2.221 159 L HA 0.319 4.659 4.340 -0.000 0.000 0.202 159 L C 0.739 177.641 176.870 0.054 0.000 1.074 159 L CA 0.648 55.470 54.840 -0.031 0.000 0.795 159 L CB -0.013 42.039 42.059 -0.012 0.000 0.960 159 L HN 0.777 nan 8.230 nan 0.000 0.458 160 H N -0.540 118.565 119.070 0.059 0.000 3.060 160 H HA 0.368 4.924 4.556 -0.000 0.000 0.330 160 H C -1.506 173.904 175.328 0.138 0.000 1.305 160 H CA -1.008 55.129 56.048 0.149 0.000 1.209 160 H CB 1.339 31.322 29.762 0.368 0.000 1.913 160 H HN -0.176 nan 8.280 nan 0.000 0.534 161 K N 2.895 122.969 120.400 -0.544 0.000 2.394 161 K HA 0.282 4.601 4.320 -0.000 0.000 0.260 161 K C -0.842 175.502 176.600 -0.426 0.000 0.967 161 K CA -0.672 55.426 56.287 -0.313 0.000 0.855 161 K CB 1.790 34.064 32.500 -0.377 0.000 1.101 161 K HN 0.477 nan 8.250 nan 0.000 0.433 162 E N 2.825 123.008 120.200 -0.027 0.000 2.167 162 E HA 0.070 4.420 4.350 -0.000 0.000 0.284 162 E C -0.386 176.314 176.600 0.165 0.000 1.016 162 E CA -0.714 55.748 56.400 0.103 0.000 0.817 162 E CB 1.101 30.926 29.700 0.208 0.000 1.080 162 E HN 0.244 nan 8.360 nan 0.000 0.397 163 Q N 2.178 122.052 119.800 0.123 0.000 2.364 163 Q HA 0.160 4.500 4.340 -0.000 0.000 0.267 163 Q C -0.009 176.084 176.000 0.155 0.000 0.999 163 Q CA 0.240 56.127 55.803 0.139 0.000 0.886 163 Q CB 0.648 29.435 28.738 0.082 0.000 1.243 163 Q HN 0.469 nan 8.270 nan 0.000 0.415 164 L N 2.494 123.814 121.223 0.162 0.000 2.395 164 L HA 0.336 4.676 4.340 -0.000 0.000 0.269 164 L C 0.496 177.433 176.870 0.112 0.000 1.133 164 L CA -0.369 54.569 54.840 0.163 0.000 0.812 164 L CB 0.500 42.650 42.059 0.153 0.000 1.125 164 L HN 0.267 nan 8.230 nan 0.000 0.452 165 K N 2.655 123.138 120.400 0.138 0.000 2.385 165 K HA 0.509 4.829 4.320 -0.000 0.000 0.248 165 K C -1.207 175.467 176.600 0.124 0.000 0.955 165 K CA -0.950 55.414 56.287 0.128 0.000 0.816 165 K CB 2.673 35.291 32.500 0.196 0.000 1.250 165 K HN 0.250 nan 8.250 nan 0.000 0.434 166 L N 1.795 123.048 121.223 0.051 0.000 2.257 166 L HA 0.379 4.719 4.340 -0.000 0.000 0.290 166 L C -0.487 176.363 176.870 -0.033 0.000 1.044 166 L CA -0.132 54.708 54.840 -0.000 0.000 0.810 166 L CB 0.821 42.808 42.059 -0.120 0.000 1.193 166 L HN 0.767 nan 8.230 nan 0.000 0.425 167 A N 7.357 130.150 122.820 -0.043 0.000 2.354 167 A HA 0.624 4.944 4.320 -0.000 0.000 0.281 167 A C -0.278 177.210 177.584 -0.160 0.000 1.174 167 A CA -0.364 51.501 52.037 -0.287 0.000 0.828 167 A CB -0.271 18.569 19.000 -0.266 0.000 1.099 167 A HN 0.809 nan 8.150 nan 0.000 0.516 168 I N -0.373 120.091 120.570 -0.178 0.000 2.934 168 I HA 0.436 4.606 4.170 -0.000 0.000 0.306 168 I C 0.035 176.147 176.117 -0.009 0.000 1.110 168 I CA -0.953 60.365 61.300 0.030 0.000 1.019 168 I CB 1.691 39.816 38.000 0.208 0.000 1.227 168 I HN 0.719 nan 8.210 nan 0.000 0.434 169 H N 4.568 123.634 119.070 -0.006 0.000 2.928 169 H HA 0.066 4.622 4.556 -0.000 0.000 0.338 169 H C 0.629 175.949 175.328 -0.014 0.000 1.047 169 H CA 0.843 56.869 56.048 -0.037 0.000 1.435 169 H CB 1.551 31.291 29.762 -0.036 0.000 1.428 169 H HN 0.864 nan 8.280 nan 0.000 0.590 170 K N 4.082 124.207 120.400 -0.458 0.000 2.281 170 K HA -0.150 4.170 4.320 -0.000 0.000 0.203 170 K C 0.362 176.864 176.600 -0.164 0.000 1.046 170 K CA 1.409 57.501 56.287 -0.325 0.000 0.938 170 K CB 0.066 32.270 32.500 -0.494 0.000 0.737 170 K HN 0.575 nan 8.250 nan 0.000 0.458 171 H N -0.211 119.001 119.070 0.236 0.000 2.549 171 H HA 0.092 4.647 4.556 -0.000 0.000 0.279 171 H C -0.398 175.058 175.328 0.213 0.000 1.018 171 H CA -0.112 56.070 56.048 0.224 0.000 1.175 171 H CB -0.184 29.717 29.762 0.232 0.000 1.485 171 H HN 0.341 nan 8.280 nan 0.000 0.543 172 H N 1.881 121.077 119.070 0.210 0.000 2.723 172 H HA 0.028 4.583 4.556 -0.000 0.000 0.294 172 H C -0.191 175.176 175.328 0.064 0.000 1.079 172 H CA -0.279 55.804 56.048 0.059 0.000 1.411 172 H CB 0.031 29.863 29.762 0.116 0.000 1.439 172 H HN 0.331 nan 8.280 nan 0.000 0.474 173 H N 4.278 123.215 119.070 -0.222 0.000 2.680 173 H HA -0.093 4.463 4.556 -0.000 0.000 0.328 173 H C -1.859 173.352 175.328 -0.194 0.000 1.139 173 H CA 0.525 56.317 56.048 -0.428 0.000 1.124 173 H CB -0.890 28.178 29.762 -1.158 0.000 1.584 173 H HN 0.771 nan 8.280 nan 0.000 0.410 174 P HA -0.143 nan 4.420 nan 0.000 0.219 174 P C 1.281 178.608 177.300 0.044 0.000 1.146 174 P CA 1.172 64.314 63.100 0.071 0.000 0.808 174 P CB 0.496 32.242 31.700 0.077 0.000 0.779 175 N N -0.200 118.502 118.700 0.005 0.000 2.436 175 N HA -0.044 4.696 4.740 -0.000 0.000 0.178 175 N C 2.016 177.507 175.510 -0.033 0.000 1.026 175 N CA 0.765 53.810 53.050 -0.007 0.000 0.880 175 N CB -0.273 38.205 38.487 -0.015 0.000 1.061 175 N HN 0.407 nan 8.380 nan 0.000 0.434 176 Q N -0.596 119.123 119.800 -0.135 0.000 2.398 176 Q HA 0.071 4.411 4.340 -0.000 0.000 0.204 176 Q C -0.458 175.550 176.000 0.013 0.000 0.932 176 Q CA 0.604 56.302 55.803 -0.176 0.000 0.916 176 Q CB 0.060 28.556 28.738 -0.404 0.000 1.024 176 Q HN -0.003 nan 8.270 nan 0.000 0.504 177 F N 2.204 122.139 119.950 -0.025 0.000 2.300 177 F HA 0.558 5.085 4.527 -0.000 0.000 0.364 177 F C 0.140 175.947 175.800 0.012 0.000 1.090 177 F CA -2.268 55.729 58.000 -0.006 0.000 1.200 177 F CB 0.185 39.188 39.000 0.005 0.000 1.493 177 F HN 0.077 nan 8.300 nan 0.000 0.518 178 A N 1.412 124.345 122.820 0.189 0.000 2.462 178 A HA 0.500 4.820 4.320 -0.000 0.000 0.243 178 A C 1.435 179.074 177.584 0.091 0.000 1.076 178 A CA 0.363 52.467 52.037 0.112 0.000 0.773 178 A CB 0.339 19.387 19.000 0.080 0.000 1.010 178 A HN 0.834 nan 8.150 nan 0.000 0.493 179 A N 1.717 124.581 122.820 0.073 0.000 2.070 179 A HA -0.053 4.267 4.320 -0.000 0.000 0.220 179 A C 2.058 179.666 177.584 0.039 0.000 1.159 179 A CA 2.180 54.251 52.037 0.056 0.000 0.656 179 A CB -1.095 17.935 19.000 0.049 0.000 0.800 179 A HN 1.298 nan 8.150 nan 0.000 0.453 180 T N -3.546 111.029 114.554 0.036 0.000 3.035 180 T HA 0.410 4.759 4.350 -0.000 0.000 0.268 180 T C 0.967 175.671 174.700 0.008 0.000 1.109 180 T CA 0.928 63.042 62.100 0.023 0.000 1.119 180 T CB -0.224 68.659 68.868 0.026 0.000 0.900 180 T HN 1.693 nan 8.240 nan 0.000 0.503 181 G N 0.116 108.920 108.800 0.007 0.000 2.333 181 G HA2 0.377 4.337 3.960 -0.000 0.000 0.330 181 G HA3 0.377 4.337 3.960 -0.000 0.000 0.330 181 G C -1.205 173.674 174.900 -0.034 0.000 1.465 181 G CA -0.591 44.490 45.100 -0.031 0.000 0.996 181 G HN 1.066 nan 8.290 nan 0.000 0.655 182 V N -1.751 118.111 119.914 -0.087 0.000 2.914 182 V HA 0.826 4.946 4.120 -0.000 0.000 0.314 182 V C -0.012 175.997 176.094 -0.143 0.000 1.084 182 V CA -1.281 60.981 62.300 -0.064 0.000 0.963 182 V CB 1.893 33.647 31.823 -0.114 0.000 1.025 182 V HN 0.959 nan 8.190 nan 0.000 0.432 183 H N 2.123 121.180 119.070 -0.021 0.000 2.505 183 H HA 0.462 5.018 4.556 -0.000 0.000 0.351 183 H C 0.926 176.226 175.328 -0.048 0.000 1.151 183 H CA -0.059 55.966 56.048 -0.038 0.000 1.339 183 H CB 2.311 32.062 29.762 -0.019 0.000 1.483 183 H HN 0.680 nan 8.280 nan 0.000 0.558 184 L N 1.332 122.563 121.223 0.013 0.000 2.127 184 L HA -0.228 4.112 4.340 -0.000 0.000 0.211 184 L C 2.551 179.501 176.870 0.134 0.000 1.089 184 L CA 1.438 56.238 54.840 -0.067 0.000 0.757 184 L CB -0.408 41.378 42.059 -0.455 0.000 0.899 184 L HN 0.610 nan 8.230 nan 0.000 0.434 185 S N -0.632 115.139 115.700 0.118 0.000 2.419 185 S HA -0.266 4.204 4.470 -0.000 0.000 0.235 185 S C 1.772 176.453 174.600 0.135 0.000 1.019 185 S CA 1.084 59.358 58.200 0.124 0.000 0.982 185 S CB -0.393 62.842 63.200 0.058 0.000 0.789 185 S HN 0.546 nan 8.310 nan 0.000 0.490 186 Q N 0.732 120.621 119.800 0.148 0.000 2.435 186 Q HA 0.229 4.569 4.340 -0.000 0.000 0.207 186 Q C 1.769 177.905 176.000 0.226 0.000 0.956 186 Q CA 1.065 56.970 55.803 0.170 0.000 0.917 186 Q CB -0.315 28.543 28.738 0.201 0.000 0.997 186 Q HN 0.965 nan 8.270 nan 0.000 0.497 187 I N -3.008 117.687 120.570 0.209 0.000 4.050 187 I HA 0.166 4.336 4.170 -0.000 0.000 0.327 187 I C 1.457 177.682 176.117 0.180 0.000 1.473 187 I CA -0.198 61.237 61.300 0.225 0.000 1.124 187 I CB 0.004 38.079 38.000 0.125 0.000 1.129 187 I HN 0.011 nan 8.210 nan 0.000 0.428 188 I N -1.135 119.522 120.570 0.144 0.000 2.454 188 I HA -0.103 4.067 4.170 -0.000 0.000 0.254 188 I C 1.351 177.472 176.117 0.006 0.000 1.156 188 I CA 1.356 62.670 61.300 0.023 0.000 1.433 188 I CB -0.547 37.471 38.000 0.029 0.000 1.082 188 I HN 0.059 nan 8.210 nan 0.000 0.432 189 D N 1.091 121.528 120.400 0.061 0.000 2.347 189 D HA 0.018 4.658 4.640 -0.000 0.000 0.213 189 D C 0.523 176.880 176.300 0.096 0.000 0.985 189 D CA 0.613 54.649 54.000 0.059 0.000 0.879 189 D CB 0.017 40.853 40.800 0.060 0.000 0.919 189 D HN 0.477 nan 8.370 nan 0.000 0.526 190 E N 1.551 121.837 120.200 0.144 0.000 2.289 190 E HA 0.223 4.573 4.350 -0.000 0.000 0.278 190 E C -2.307 174.360 176.600 0.112 0.000 1.032 190 E CA -2.455 54.067 56.400 0.204 0.000 0.854 190 E CB 0.546 30.450 29.700 0.340 0.000 1.046 190 E HN -0.034 nan 8.360 nan 0.000 0.409 191 P HA -0.040 nan 4.420 nan 0.000 0.258 191 P C -0.384 176.950 177.300 0.057 0.000 1.172 191 P CA 0.688 63.818 63.100 0.049 0.000 0.762 191 P CB 0.226 31.946 31.700 0.033 0.000 0.764 192 M N 4.481 124.099 119.600 0.030 0.000 2.393 192 M HA 0.386 4.866 4.480 -0.000 0.000 0.316 192 M C -1.507 174.822 176.300 0.047 0.000 1.087 192 M CA -0.758 54.567 55.300 0.042 0.000 0.937 192 M CB 1.252 33.852 32.600 -0.001 0.000 1.668 192 M HN 0.084 nan 8.290 nan 0.000 0.438 193 L N 5.997 127.273 121.223 0.088 0.000 2.282 193 L HA 0.555 4.895 4.340 -0.000 0.000 0.288 193 L C -0.929 176.042 176.870 0.169 0.000 1.033 193 L CA -0.613 54.298 54.840 0.118 0.000 0.807 193 L CB 1.226 43.364 42.059 0.132 0.000 1.209 193 L HN 0.708 nan 8.230 nan 0.000 0.423 194 L N 3.468 124.769 121.223 0.131 0.000 2.331 194 L HA 0.659 4.998 4.340 -0.000 0.000 0.268 194 L C -0.965 176.016 176.870 0.183 0.000 1.015 194 L CA -0.957 53.924 54.840 0.070 0.000 0.807 194 L CB 1.834 43.889 42.059 -0.007 0.000 1.293 194 L HN 0.491 nan 8.230 nan 0.000 0.451 195 Y N -0.872 119.522 120.300 0.158 0.000 2.641 195 Y HA 0.660 5.210 4.550 -0.000 0.000 0.333 195 Y C -3.141 172.876 175.900 0.194 0.000 1.174 195 Y CA -2.304 55.879 58.100 0.139 0.000 1.057 195 Y CB 0.553 39.080 38.460 0.112 0.000 1.322 195 Y HN 0.243 nan 8.280 nan 0.000 0.457 196 P HA 0.342 nan 4.420 nan 0.000 0.297 196 P C -0.941 176.446 177.300 0.145 0.000 1.307 196 P CA -0.534 62.711 63.100 0.242 0.000 0.773 196 P CB 1.911 33.723 31.700 0.186 0.000 1.265 197 V N 0.690 120.671 119.914 0.110 0.000 2.318 197 V HA 0.436 4.555 4.120 -0.000 0.000 0.271 197 V C 0.519 176.648 176.094 0.059 0.000 1.030 197 V CA 0.358 62.702 62.300 0.074 0.000 0.844 197 V CB -0.158 31.701 31.823 0.060 0.000 1.015 197 V HN 0.879 nan 8.190 nan 0.000 0.460 198 S N 3.259 118.990 115.700 0.052 0.000 2.636 198 S HA 0.460 4.930 4.470 -0.000 0.000 0.268 198 S C -0.947 173.673 174.600 0.034 0.000 1.159 198 S CA -0.925 57.299 58.200 0.040 0.000 0.815 198 S CB 1.600 64.828 63.200 0.045 0.000 1.130 198 S HN 0.549 nan 8.310 nan 0.000 0.471 199 Q N 0.855 120.670 119.800 0.025 0.000 2.337 199 Q HA 0.260 4.600 4.340 -0.000 0.000 0.270 199 Q C -0.658 175.357 176.000 0.025 0.000 1.002 199 Q CA 0.193 56.008 55.803 0.021 0.000 0.888 199 Q CB 0.428 29.174 28.738 0.015 0.000 1.222 199 Q HN 0.498 nan 8.270 nan 0.000 0.400 200 K N 4.109 124.523 120.400 0.023 0.000 2.098 200 K HA 0.403 4.723 4.320 -0.000 0.000 0.257 200 K C -2.125 174.487 176.600 0.020 0.000 0.999 200 K CA -1.587 54.715 56.287 0.025 0.000 0.924 200 K CB 0.399 32.911 32.500 0.020 0.000 1.028 200 K HN 0.547 nan 8.250 nan 0.000 0.466 201 P HA 0.134 nan 4.420 nan 0.000 0.278 201 P C -1.298 176.029 177.300 0.044 0.000 1.238 201 P CA -0.350 62.768 63.100 0.030 0.000 0.794 201 P CB 0.751 32.466 31.700 0.025 0.000 0.955 202 N N -0.065 118.673 118.700 0.063 0.000 3.449 202 N HA 0.121 4.861 4.740 -0.000 0.000 0.312 202 N C 0.067 175.666 175.510 0.149 0.000 1.582 202 N CA -0.823 52.289 53.050 0.103 0.000 0.850 202 N CB -0.423 38.125 38.487 0.102 0.000 1.822 202 N HN 0.134 nan 8.380 nan 0.000 0.577 203 F N 0.427 120.402 119.950 0.041 0.000 2.216 203 F HA 0.188 4.715 4.527 -0.000 0.000 0.300 203 F C 2.235 178.038 175.800 0.005 0.000 1.085 203 F CA 1.758 59.795 58.000 0.062 0.000 1.326 203 F CB -0.407 38.608 39.000 0.024 0.000 1.027 203 F HN 0.693 nan 8.300 nan 0.000 0.497 204 A N -0.384 122.467 122.820 0.053 0.000 1.877 204 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 204 A C 2.268 179.817 177.584 -0.057 0.000 1.186 204 A CA 2.366 54.374 52.037 -0.047 0.000 0.620 204 A CB -1.512 17.484 19.000 -0.007 0.000 0.822 204 A HN 0.456 nan 8.150 nan 0.000 0.443 205 T N -3.086 111.460 114.554 -0.012 0.000 2.867 205 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 205 T C 1.695 176.373 174.700 -0.037 0.000 1.057 205 T CA 1.386 63.476 62.100 -0.017 0.000 1.136 205 T CB -0.511 68.364 68.868 0.011 0.000 0.874 205 T HN 0.364 nan 8.240 nan 0.000 0.466 206 F N 2.629 122.454 119.950 -0.207 0.000 2.075 206 F HA 0.020 4.547 4.527 -0.000 0.000 0.297 206 F C 1.961 177.571 175.800 -0.316 0.000 1.113 206 F CA 0.800 58.620 58.000 -0.300 0.000 1.218 206 F CB -0.560 38.155 39.000 -0.475 0.000 0.984 206 F HN 0.011 nan 8.300 nan 0.000 0.472 207 I N 0.759 120.928 120.570 -0.668 0.000 2.226 207 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 207 I C 2.365 178.332 176.117 -0.251 0.000 1.100 207 I CA 1.443 62.380 61.300 -0.606 0.000 1.374 207 I CB -1.595 36.209 38.000 -0.326 0.000 1.057 207 I HN 0.386 nan 8.210 nan 0.000 0.413 208 Q N 0.436 120.160 119.800 -0.127 0.000 2.135 208 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 208 Q C 2.349 178.340 176.000 -0.015 0.000 0.981 208 Q CA 2.242 58.044 55.803 -0.001 0.000 0.856 208 Q CB -0.205 28.510 28.738 -0.038 0.000 0.902 208 Q HN 0.632 nan 8.270 nan 0.000 0.425 209 S N 0.505 116.121 115.700 -0.139 0.000 2.423 209 S HA -0.095 4.374 4.470 -0.000 0.000 0.231 209 S C 1.936 176.426 174.600 -0.183 0.000 1.014 209 S CA 0.641 58.762 58.200 -0.131 0.000 0.965 209 S CB -0.427 62.701 63.200 -0.120 0.000 0.785 209 S HN 0.293 nan 8.310 nan 0.000 0.495 210 L N -0.637 120.379 121.223 -0.345 0.000 2.046 210 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 210 L C 2.482 179.163 176.870 -0.314 0.000 1.077 210 L CA 1.534 56.132 54.840 -0.403 0.000 0.747 210 L CB -0.725 40.964 42.059 -0.618 0.000 0.896 210 L HN 0.257 nan 8.230 nan 0.000 0.432 211 F N 0.137 119.985 119.950 -0.170 0.000 2.084 211 F HA -0.183 4.344 4.527 -0.000 0.000 0.296 211 F C 2.742 178.493 175.800 -0.083 0.000 1.111 211 F CA 1.701 59.638 58.000 -0.106 0.000 1.224 211 F CB -1.084 37.859 39.000 -0.094 0.000 0.991 211 F HN -0.045 nan 8.300 nan 0.000 0.471 212 T N -0.019 114.599 114.554 0.107 0.000 2.720 212 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 212 T C 1.762 176.467 174.700 0.008 0.000 1.037 212 T CA 1.709 63.833 62.100 0.041 0.000 1.144 212 T CB -0.575 68.300 68.868 0.012 0.000 0.864 212 T HN 0.527 nan 8.240 nan 0.000 0.444 213 E N 1.180 121.366 120.200 -0.023 0.000 2.338 213 E HA -0.036 4.314 4.350 -0.000 0.000 0.197 213 E C 1.666 178.251 176.600 -0.025 0.000 1.007 213 E CA 0.702 57.084 56.400 -0.030 0.000 0.849 213 E CB -0.411 29.261 29.700 -0.047 0.000 0.774 213 E HN 0.453 nan 8.360 nan 0.000 0.506 214 L N 0.303 121.511 121.223 -0.025 0.000 2.607 214 L HA 0.277 4.617 4.340 -0.000 0.000 0.228 214 L C 1.239 178.116 176.870 0.011 0.000 1.123 214 L CA 0.277 55.108 54.840 -0.015 0.000 0.890 214 L CB 0.193 42.230 42.059 -0.036 0.000 1.103 214 L HN 0.398 nan 8.230 nan 0.000 0.468 215 G N 0.984 109.797 108.800 0.021 0.000 2.160 215 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.251 215 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.251 215 G C 0.027 174.954 174.900 0.045 0.000 1.008 215 G CA 0.054 45.169 45.100 0.025 0.000 0.724 215 G HN 0.247 nan 8.290 nan 0.000 0.514 216 L N -0.538 120.738 121.223 0.088 0.000 2.344 216 L HA 0.749 5.089 4.340 -0.000 0.000 0.272 216 L C 0.218 177.145 176.870 0.095 0.000 1.035 216 L CA -1.331 53.587 54.840 0.131 0.000 0.807 216 L CB 2.134 44.361 42.059 0.279 0.000 1.237 216 L HN -0.078 nan 8.230 nan 0.000 0.442 217 V N 2.303 122.227 119.914 0.016 0.000 2.380 217 V HA 0.297 4.417 4.120 -0.000 0.000 0.286 217 V C -2.260 173.727 176.094 -0.178 0.000 1.015 217 V CA -1.588 60.668 62.300 -0.073 0.000 0.834 217 V CB 1.461 33.257 31.823 -0.045 0.000 1.009 217 V HN 0.593 nan 8.190 nan 0.000 0.428 218 P HA 0.135 nan 4.420 nan 0.000 0.267 218 P C 0.952 178.123 177.300 -0.215 0.000 1.205 218 P CA 0.083 62.922 63.100 -0.437 0.000 0.765 218 P CB 0.870 32.151 31.700 -0.699 0.000 0.828 219 S N 2.598 118.216 115.700 -0.137 0.000 2.414 219 S HA -0.043 4.427 4.470 -0.000 0.000 0.227 219 S C 0.549 175.111 174.600 -0.063 0.000 1.022 219 S CA 0.610 58.765 58.200 -0.075 0.000 0.958 219 S CB -0.383 62.795 63.200 -0.037 0.000 0.797 219 S HN 0.493 nan 8.310 nan 0.000 0.493 220 K N 1.098 121.457 120.400 -0.068 0.000 2.601 220 K HA 0.528 4.848 4.320 -0.000 0.000 0.249 220 K C -1.738 174.830 176.600 -0.054 0.000 0.966 220 K CA -0.429 55.830 56.287 -0.046 0.000 0.827 220 K CB 1.349 33.837 32.500 -0.019 0.000 1.178 220 K HN 0.208 nan 8.250 nan 0.000 0.437 221 L N 1.860 123.052 121.223 -0.052 0.000 2.341 221 L HA 0.526 4.866 4.340 -0.000 0.000 0.278 221 L C -0.482 176.380 176.870 -0.014 0.000 1.005 221 L CA -0.716 54.098 54.840 -0.044 0.000 0.818 221 L CB 2.247 44.267 42.059 -0.064 0.000 1.259 221 L HN 0.606 nan 8.230 nan 0.000 0.418 222 T N 1.260 115.818 114.554 0.007 0.000 2.848 222 T HA 0.308 4.658 4.350 -0.000 0.000 0.285 222 T C -0.601 174.124 174.700 0.042 0.000 0.995 222 T CA -0.701 61.412 62.100 0.021 0.000 0.970 222 T CB 1.675 70.558 68.868 0.025 0.000 0.976 222 T HN 0.446 nan 8.240 nan 0.000 0.441 223 E N 2.806 123.031 120.200 0.042 0.000 2.229 223 E HA 0.380 4.730 4.350 -0.000 0.000 0.283 223 E C -0.322 176.326 176.600 0.080 0.000 1.030 223 E CA -0.617 55.821 56.400 0.063 0.000 0.836 223 E CB 0.873 30.602 29.700 0.048 0.000 1.068 223 E HN 0.333 nan 8.360 nan 0.000 0.401 224 I N 2.539 123.182 120.570 0.122 0.000 2.603 224 I HA 0.202 4.371 4.170 -0.000 0.000 0.300 224 I C 1.527 177.725 176.117 0.135 0.000 1.017 224 I CA -0.502 60.869 61.300 0.118 0.000 1.098 224 I CB 1.530 39.608 38.000 0.131 0.000 1.279 224 I HN 0.611 nan 8.210 nan 0.000 0.437 225 R N 2.455 123.011 120.500 0.093 0.000 2.083 225 R HA -0.078 4.262 4.340 -0.000 0.000 0.237 225 R C 0.318 176.680 176.300 0.102 0.000 1.137 225 R CA 1.624 57.774 56.100 0.083 0.000 0.951 225 R CB 0.448 30.780 30.300 0.053 0.000 0.851 225 R HN 0.742 nan 8.270 nan 0.000 0.434 226 E N -1.451 118.800 120.200 0.085 0.000 2.392 226 E HA 0.083 4.433 4.350 -0.000 0.000 0.279 226 E C 0.061 176.621 176.600 -0.067 0.000 0.964 226 E CA -0.409 56.020 56.400 0.049 0.000 0.777 226 E CB 1.470 31.188 29.700 0.029 0.000 1.249 226 E HN 0.102 nan 8.360 nan 0.000 0.449 227 I N 2.393 122.804 120.570 -0.264 0.000 2.194 227 I HA -0.310 3.860 4.170 -0.000 0.000 0.246 227 I C 2.349 178.277 176.117 -0.315 0.000 1.093 227 I CA 1.777 62.684 61.300 -0.655 0.000 1.355 227 I CB 0.047 37.566 38.000 -0.801 0.000 1.046 227 I HN 0.602 nan 8.210 nan 0.000 0.413 228 Q N 1.078 120.787 119.800 -0.152 0.000 2.170 228 Q HA -0.209 4.131 4.340 -0.000 0.000 0.203 228 Q C 2.093 178.054 176.000 -0.064 0.000 0.976 228 Q CA 1.762 57.505 55.803 -0.099 0.000 0.858 228 Q CB -0.953 27.771 28.738 -0.024 0.000 0.907 228 Q HN 0.576 nan 8.270 nan 0.000 0.433 229 L N 0.786 121.983 121.223 -0.042 0.000 2.017 229 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 229 L C 2.801 179.665 176.870 -0.011 0.000 1.073 229 L CA 1.205 56.037 54.840 -0.013 0.000 0.745 229 L CB -0.944 41.121 42.059 0.009 0.000 0.894 229 L HN 0.283 nan 8.230 nan 0.000 0.432 230 A N 0.380 123.188 122.820 -0.019 0.000 1.908 230 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 230 A C 2.271 179.856 177.584 0.002 0.000 1.181 230 A CA 1.616 53.664 52.037 0.018 0.000 0.627 230 A CB -0.741 18.295 19.000 0.062 0.000 0.818 230 A HN 0.367 nan 8.150 nan 0.000 0.445 231 L N -0.884 120.316 121.223 -0.038 0.000 2.093 231 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 231 L C 2.851 179.712 176.870 -0.016 0.000 1.085 231 L CA 0.960 55.786 54.840 -0.024 0.000 0.755 231 L CB -0.785 41.257 42.059 -0.029 0.000 0.904 231 L HN 0.490 nan 8.230 nan 0.000 0.435 232 G N 0.230 109.021 108.800 -0.016 0.000 2.440 232 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 232 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 232 G C 1.607 176.508 174.900 0.003 0.000 1.154 232 G CA 0.660 45.757 45.100 -0.005 0.000 0.767 232 G HN 0.251 nan 8.290 nan 0.000 0.552 233 L N 0.208 121.434 121.223 0.005 0.000 2.141 233 L HA -0.042 4.298 4.340 -0.000 0.000 0.209 233 L C 2.954 179.827 176.870 0.005 0.000 1.094 233 L CA 0.135 54.979 54.840 0.008 0.000 0.763 233 L CB -0.409 41.659 42.059 0.015 0.000 0.908 233 L HN 0.080 nan 8.230 nan 0.000 0.437 234 V N 0.385 120.303 119.914 0.007 0.000 2.287 234 V HA -0.324 3.795 4.120 -0.000 0.000 0.248 234 V C 2.801 178.913 176.094 0.030 0.000 1.053 234 V CA 1.971 64.275 62.300 0.006 0.000 1.027 234 V CB -0.907 30.913 31.823 -0.006 0.000 0.646 234 V HN 0.498 nan 8.190 nan 0.000 0.447 235 A N -0.152 122.692 122.820 0.040 0.000 1.972 235 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 235 A C 2.251 179.897 177.584 0.103 0.000 1.169 235 A CA 1.930 54.030 52.037 0.106 0.000 0.635 235 A CB -0.620 18.407 19.000 0.045 0.000 0.810 235 A HN 0.618 nan 8.150 nan 0.000 0.446 236 A N -2.030 120.809 122.820 0.031 0.000 2.206 236 A HA 0.409 4.729 4.320 -0.000 0.000 0.211 236 A C 1.652 179.212 177.584 -0.041 0.000 1.158 236 A CA 1.262 53.300 52.037 0.001 0.000 0.761 236 A CB -0.721 18.278 19.000 -0.002 0.000 0.801 236 A HN 1.875 nan 8.150 nan 0.000 0.473 237 G N -0.975 107.787 108.800 -0.064 0.000 2.143 237 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.175 237 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.175 237 G C 0.236 175.073 174.900 -0.104 0.000 1.004 237 G CA 0.254 45.277 45.100 -0.128 0.000 0.671 237 G HN 0.371 nan 8.290 nan 0.000 0.512 238 E N 0.263 120.426 120.200 -0.062 0.000 2.465 238 E HA 0.394 4.744 4.350 -0.000 0.000 0.191 238 E C 1.575 178.154 176.600 -0.035 0.000 1.053 238 E CA 1.078 57.454 56.400 -0.040 0.000 0.869 238 E CB 0.650 30.343 29.700 -0.012 0.000 0.977 238 E HN 1.508 nan 8.360 nan 0.000 0.483 239 G N 0.593 109.353 108.800 -0.068 0.000 2.348 239 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.199 239 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.199 239 G C -0.547 174.362 174.900 0.015 0.000 1.235 239 G CA -0.330 44.743 45.100 -0.045 0.000 1.264 239 G HN 0.316 nan 8.290 nan 0.000 0.543 240 V N -2.613 117.353 119.914 0.087 0.000 3.074 240 V HA 0.883 5.003 4.120 -0.000 0.000 0.314 240 V C -0.173 175.983 176.094 0.103 0.000 1.117 240 V CA -0.317 62.050 62.300 0.111 0.000 1.014 240 V CB 1.454 33.377 31.823 0.166 0.000 1.057 240 V HN 2.223 nan 8.190 nan 0.000 0.438 241 C N 3.475 122.837 119.300 0.103 0.000 2.752 241 C HA 0.651 5.111 4.460 -0.000 0.000 0.360 241 C C -0.611 174.496 174.990 0.196 0.000 1.081 241 C CA -0.400 58.719 59.018 0.169 0.000 1.272 241 C CB 0.044 27.888 27.740 0.174 0.000 1.754 241 C HN 0.959 nan 8.230 nan 0.000 0.483 242 I N 6.557 127.276 120.570 0.248 0.000 2.352 242 I HA 0.510 4.680 4.170 -0.000 0.000 0.290 242 I C 0.279 176.642 176.117 0.409 0.000 1.036 242 I CA 0.114 61.564 61.300 0.249 0.000 1.336 242 I CB 1.047 39.152 38.000 0.174 0.000 1.407 242 I HN 0.611 nan 8.210 nan 0.000 0.497 243 V N 4.462 124.589 119.914 0.356 0.000 3.040 243 V HA 0.684 4.804 4.120 -0.000 0.000 0.312 243 V C -2.845 173.425 176.094 0.293 0.000 1.115 243 V CA -2.676 59.848 62.300 0.373 0.000 0.998 243 V CB 1.677 33.649 31.823 0.248 0.000 1.042 243 V HN 0.392 nan 8.190 nan 0.000 0.433 244 P HA 0.319 nan 4.420 nan 0.000 0.272 244 P C 0.802 178.164 177.300 0.104 0.000 1.223 244 P CA 0.473 63.691 63.100 0.196 0.000 0.784 244 P CB 0.943 32.736 31.700 0.156 0.000 0.923 245 A N 2.263 125.139 122.820 0.092 0.000 1.917 245 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 245 A C 2.105 179.656 177.584 -0.056 0.000 1.182 245 A CA 2.618 54.670 52.037 0.024 0.000 0.633 245 A CB -1.936 17.094 19.000 0.050 0.000 0.819 245 A HN 0.637 nan 8.150 nan 0.000 0.448 246 S N -0.154 115.535 115.700 -0.019 0.000 2.447 246 S HA 0.136 4.606 4.470 -0.000 0.000 0.233 246 S C 1.820 176.350 174.600 -0.116 0.000 1.006 246 S CA 1.038 59.208 58.200 -0.050 0.000 0.957 246 S CB -0.536 62.669 63.200 0.009 0.000 0.773 246 S HN 0.957 nan 8.310 nan 0.000 0.507 247 A N 1.478 124.214 122.820 -0.141 0.000 2.209 247 A HA 0.272 4.592 4.320 -0.000 0.000 0.212 247 A C 2.066 179.368 177.584 -0.470 0.000 1.158 247 A CA 0.728 52.601 52.037 -0.273 0.000 0.742 247 A CB -0.825 18.083 19.000 -0.154 0.000 0.790 247 A HN 0.584 nan 8.150 nan 0.000 0.472 248 M N -0.239 118.975 119.600 -0.643 0.000 2.267 248 M HA -0.142 4.338 4.480 -0.000 0.000 0.263 248 M C 0.557 176.444 176.300 -0.689 0.000 1.063 248 M CA 1.210 55.779 55.300 -1.220 0.000 1.090 248 M CB -0.291 31.830 32.600 -0.798 0.000 1.392 248 M HN 0.248 nan 8.290 nan 0.000 0.422 249 D N 0.359 120.520 120.400 -0.399 0.000 2.340 249 D HA 0.198 4.838 4.640 -0.000 0.000 0.220 249 D C 0.496 176.657 176.300 -0.231 0.000 1.039 249 D CA 0.310 54.165 54.000 -0.242 0.000 0.866 249 D CB 0.089 40.797 40.800 -0.152 0.000 0.913 249 D HN 0.323 nan 8.370 nan 0.000 0.523 250 I N 1.142 121.506 120.570 -0.343 0.000 2.710 250 I HA -0.004 4.166 4.170 -0.000 0.000 0.286 250 I C 1.699 177.727 176.117 -0.149 0.000 1.181 250 I CA 0.095 61.186 61.300 -0.348 0.000 1.430 250 I CB 1.076 38.783 38.000 -0.488 0.000 1.367 250 I HN -0.052 nan 8.210 nan 0.000 0.577 251 G N 6.315 115.054 108.800 -0.101 0.000 3.295 251 G HA2 0.161 4.121 3.960 -0.000 0.000 0.231 251 G HA3 0.161 4.121 3.960 -0.000 0.000 0.231 251 G C 0.339 175.224 174.900 -0.026 0.000 1.277 251 G CA -0.212 44.860 45.100 -0.046 0.000 1.013 251 G HN 0.370 nan 8.290 nan 0.000 0.509 252 V N 1.526 121.428 119.914 -0.019 0.000 2.555 252 V HA 0.160 4.280 4.120 -0.000 0.000 0.286 252 V C 0.240 176.334 176.094 -0.001 0.000 1.044 252 V CA -0.617 61.679 62.300 -0.007 0.000 1.026 252 V CB 1.106 32.927 31.823 -0.005 0.000 0.981 252 V HN 0.190 nan 8.190 nan 0.000 0.480 253 K N 3.811 124.203 120.400 -0.013 0.000 2.154 253 K HA 0.292 4.612 4.320 -0.000 0.000 0.264 253 K C 0.627 177.185 176.600 -0.070 0.000 1.008 253 K CA -0.290 55.980 56.287 -0.028 0.000 0.937 253 K CB 0.266 32.753 32.500 -0.021 0.000 1.002 253 K HN 0.750 nan 8.250 nan 0.000 0.469 254 N N -0.059 118.574 118.700 -0.112 0.000 2.776 254 N HA -0.193 4.547 4.740 -0.000 0.000 0.250 254 N C -0.768 174.535 175.510 -0.345 0.000 1.112 254 N CA 0.656 53.559 53.050 -0.245 0.000 0.733 254 N CB -1.478 36.842 38.487 -0.279 0.000 1.097 254 N HN 0.427 nan 8.380 nan 0.000 0.558 255 L N 0.377 121.471 121.223 -0.215 0.000 2.334 255 L HA 0.617 4.957 4.340 -0.000 0.000 0.270 255 L C 0.586 177.315 176.870 -0.236 0.000 1.018 255 L CA -0.744 53.928 54.840 -0.280 0.000 0.811 255 L CB 1.433 43.283 42.059 -0.349 0.000 1.271 255 L HN -0.071 nan 8.230 nan 0.000 0.443 256 L N 1.204 122.251 121.223 -0.292 0.000 2.354 256 L HA 0.471 4.811 4.340 -0.000 0.000 0.269 256 L C -1.468 175.213 176.870 -0.314 0.000 1.005 256 L CA -0.675 54.070 54.840 -0.159 0.000 0.819 256 L CB 2.043 44.063 42.059 -0.064 0.000 1.311 256 L HN 0.391 nan 8.230 nan 0.000 0.423 257 Y N 2.912 123.205 120.300 -0.012 0.000 2.345 257 Y HA 0.496 5.046 4.550 -0.000 0.000 0.331 257 Y C -0.053 175.842 175.900 -0.008 0.000 0.959 257 Y CA -0.402 57.693 58.100 -0.008 0.000 1.204 257 Y CB 1.396 39.848 38.460 -0.013 0.000 1.135 257 Y HN 0.301 nan 8.280 nan 0.000 0.477 258 I N 6.062 126.677 120.570 0.076 0.000 2.377 258 I HA 0.342 4.512 4.170 -0.000 0.000 0.293 258 I C -2.357 173.770 176.117 0.017 0.000 0.987 258 I CA -2.534 58.783 61.300 0.029 0.000 1.185 258 I CB 1.860 39.845 38.000 -0.024 0.000 1.341 258 I HN 0.297 nan 8.210 nan 0.000 0.455 259 P HA 0.064 nan 4.420 nan 0.000 0.264 259 P C -0.630 176.639 177.300 -0.052 0.000 1.183 259 P CA 0.339 63.435 63.100 -0.005 0.000 0.763 259 P CB 0.372 32.065 31.700 -0.011 0.000 0.807 260 I N 3.804 124.342 120.570 -0.053 0.000 2.315 260 I HA 0.104 4.274 4.170 -0.000 0.000 0.291 260 I C 1.491 177.520 176.117 -0.147 0.000 1.006 260 I CA -0.177 61.057 61.300 -0.109 0.000 1.265 260 I CB 0.754 38.702 38.000 -0.088 0.000 1.387 260 I HN 0.295 nan 8.210 nan 0.000 0.475 261 L N 4.281 125.330 121.223 -0.289 0.000 2.418 261 L HA 0.044 4.384 4.340 -0.000 0.000 0.218 261 L C 0.134 176.840 176.870 -0.273 0.000 1.125 261 L CA 0.309 54.926 54.840 -0.372 0.000 0.835 261 L CB -0.479 41.145 42.059 -0.724 0.000 0.953 261 L HN 0.609 nan 8.230 nan 0.000 0.454 262 D N 0.288 120.569 120.400 -0.199 0.000 2.424 262 D HA -0.046 4.594 4.640 -0.000 0.000 0.244 262 D C 0.763 177.063 176.300 0.000 0.000 1.134 262 D CA -0.002 53.982 54.000 -0.027 0.000 0.881 262 D CB 0.711 41.490 40.800 -0.034 0.000 1.191 262 D HN -0.061 nan 8.370 nan 0.000 0.445 263 D N 1.021 121.445 120.400 0.041 0.000 2.158 263 D HA -0.143 4.496 4.640 -0.000 0.000 0.197 263 D C 0.781 177.164 176.300 0.137 0.000 0.995 263 D CA 1.100 55.142 54.000 0.071 0.000 0.846 263 D CB 0.028 40.868 40.800 0.065 0.000 0.941 263 D HN 0.409 nan 8.370 nan 0.000 0.456 264 D N -0.256 120.197 120.400 0.087 0.000 2.340 264 D HA 0.101 4.741 4.640 -0.000 0.000 0.220 264 D C 0.293 176.589 176.300 -0.006 0.000 1.039 264 D CA 0.082 54.136 54.000 0.090 0.000 0.866 264 D CB 0.070 40.861 40.800 -0.015 0.000 0.913 264 D HN 0.020 nan 8.370 nan 0.000 0.523 265 A N 1.280 124.125 122.820 0.042 0.000 3.037 265 A HA 0.347 4.667 4.320 -0.000 0.000 0.272 265 A C -0.608 177.076 177.584 0.166 0.000 1.723 265 A CA -0.417 51.619 52.037 -0.003 0.000 1.413 265 A CB -1.288 17.681 19.000 -0.052 0.000 1.112 265 A HN 0.226 nan 8.150 nan 0.000 0.606 266 Y N -1.346 119.037 120.300 0.139 0.000 2.588 266 Y HA 0.736 5.286 4.550 -0.000 0.000 0.343 266 Y C -0.331 175.708 175.900 0.231 0.000 1.065 266 Y CA -1.256 56.932 58.100 0.147 0.000 1.038 266 Y CB 0.951 39.449 38.460 0.062 0.000 1.297 266 Y HN 0.118 nan 8.280 nan 0.000 0.467 267 S N 4.166 120.067 115.700 0.334 0.000 2.433 267 S HA 0.586 5.056 4.470 -0.000 0.000 0.310 267 S C -2.922 171.831 174.600 0.255 0.000 1.097 267 S CA -1.780 56.561 58.200 0.235 0.000 1.103 267 S CB 0.762 64.201 63.200 0.398 0.000 0.992 267 S HN 0.535 nan 8.310 nan 0.000 0.469 268 P HA 0.326 nan 4.420 nan 0.000 0.287 268 P C -0.724 176.665 177.300 0.149 0.000 1.281 268 P CA -0.393 62.822 63.100 0.192 0.000 0.781 268 P CB 0.436 32.236 31.700 0.166 0.000 0.903 269 I N 3.048 123.733 120.570 0.191 0.000 2.352 269 I HA 0.174 4.344 4.170 -0.000 0.000 0.290 269 I C 0.903 177.124 176.117 0.173 0.000 1.036 269 I CA 0.214 61.640 61.300 0.210 0.000 1.336 269 I CB 0.530 38.705 38.000 0.292 0.000 1.407 269 I HN 0.382 nan 8.210 nan 0.000 0.497 270 S N 6.873 122.654 115.700 0.136 0.000 2.570 270 S HA 0.724 5.194 4.470 -0.000 0.000 0.286 270 S C -0.936 173.661 174.600 -0.005 0.000 1.099 270 S CA -0.926 57.311 58.200 0.062 0.000 0.913 270 S CB 2.350 65.563 63.200 0.022 0.000 1.085 270 S HN 0.442 nan 8.310 nan 0.000 0.480 271 L N 2.216 123.368 121.223 -0.119 0.000 2.305 271 L HA 0.849 5.189 4.340 -0.000 0.000 0.284 271 L C -0.242 176.479 176.870 -0.248 0.000 1.013 271 L CA -0.477 54.139 54.840 -0.373 0.000 0.819 271 L CB 0.897 42.696 42.059 -0.434 0.000 1.227 271 L HN 1.038 nan 8.230 nan 0.000 0.417 272 A N 5.354 128.022 122.820 -0.253 0.000 2.317 272 A HA 0.819 5.139 4.320 -0.000 0.000 0.327 272 A C -0.769 176.726 177.584 -0.148 0.000 1.178 272 A CA -0.046 51.900 52.037 -0.152 0.000 0.817 272 A CB 1.206 20.142 19.000 -0.106 0.000 1.189 272 A HN 1.258 nan 8.150 nan 0.000 0.489 273 V N 0.042 119.897 119.914 -0.098 0.000 3.159 273 V HA 0.665 4.785 4.120 -0.000 0.000 0.308 273 V C -0.345 175.715 176.094 -0.056 0.000 1.190 273 V CA -1.386 60.873 62.300 -0.068 0.000 1.037 273 V CB 1.538 33.331 31.823 -0.050 0.000 1.060 273 V HN 0.927 nan 8.190 nan 0.000 0.437 274 R N 2.082 122.554 120.500 -0.047 0.000 2.537 274 R HA 0.235 4.575 4.340 -0.000 0.000 0.280 274 R C 0.995 177.246 176.300 -0.083 0.000 1.058 274 R CA -0.179 55.887 56.100 -0.057 0.000 1.057 274 R CB 0.187 30.454 30.300 -0.054 0.000 0.973 274 R HN 0.788 nan 8.270 nan 0.000 0.438 275 N N 1.854 120.510 118.700 -0.072 0.000 2.205 275 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 275 N C 0.722 176.154 175.510 -0.129 0.000 1.015 275 N CA 1.371 54.377 53.050 -0.074 0.000 0.862 275 N CB 0.226 38.688 38.487 -0.042 0.000 0.986 275 N HN 0.482 nan 8.380 nan 0.000 0.429 276 M N 0.391 119.888 119.600 -0.172 0.000 2.475 276 M HA 0.123 4.603 4.480 -0.000 0.000 0.261 276 M C -0.298 175.619 176.300 -0.638 0.000 1.177 276 M CA -0.165 54.947 55.300 -0.313 0.000 0.979 276 M CB -0.462 32.071 32.600 -0.111 0.000 1.482 276 M HN -0.148 nan 8.290 nan 0.000 0.484 277 D N 0.398 120.516 120.400 -0.470 0.000 2.316 277 D HA 0.137 4.777 4.640 -0.000 0.000 0.245 277 D C -0.010 176.002 176.300 -0.480 0.000 1.171 277 D CA 0.130 53.898 54.000 -0.386 0.000 0.856 277 D CB 0.524 41.233 40.800 -0.151 0.000 1.090 277 D HN 0.331 nan 8.370 nan 0.000 0.476 278 H N 0.766 119.777 119.070 -0.097 0.000 2.486 278 H HA 0.259 4.815 4.556 -0.000 0.000 0.284 278 H C 0.277 175.495 175.328 -0.184 0.000 1.103 278 H CA -0.488 55.493 56.048 -0.112 0.000 1.089 278 H CB 0.525 30.244 29.762 -0.071 0.000 1.603 278 H HN 0.111 nan 8.280 nan 0.000 0.557 279 S N 1.811 117.346 115.700 -0.275 0.000 2.572 279 S HA -0.081 4.389 4.470 -0.000 0.000 0.279 279 S C 1.413 175.743 174.600 -0.450 0.000 1.341 279 S CA -0.359 57.542 58.200 -0.499 0.000 1.043 279 S CB 0.520 62.998 63.200 -1.203 0.000 0.887 279 S HN 0.683 nan 8.310 nan 0.000 0.516 280 N N 1.967 120.510 118.700 -0.262 0.000 2.512 280 N HA -0.177 4.563 4.740 -0.000 0.000 0.183 280 N C 1.138 176.652 175.510 0.006 0.000 1.073 280 N CA 1.098 54.091 53.050 -0.095 0.000 0.911 280 N CB -0.736 37.740 38.487 -0.019 0.000 0.964 280 N HN 0.822 nan 8.380 nan 0.000 0.447 281 Y N -0.633 119.747 120.300 0.134 0.000 2.421 281 Y HA 0.199 4.749 4.550 -0.000 0.000 0.292 281 Y C 1.937 177.927 175.900 0.151 0.000 1.136 281 Y CA -0.080 58.153 58.100 0.222 0.000 1.255 281 Y CB -0.723 37.861 38.460 0.207 0.000 0.991 281 Y HN 0.019 nan 8.280 nan 0.000 0.552 282 I N 1.763 122.433 120.570 0.166 0.000 2.162 282 I HA -0.133 4.037 4.170 -0.000 0.000 0.238 282 I C -0.223 175.960 176.117 0.109 0.000 1.076 282 I CA 0.992 62.376 61.300 0.139 0.000 1.353 282 I CB -1.570 36.440 38.000 0.017 0.000 1.063 282 I HN 0.099 nan 8.210 nan 0.000 0.408 283 P HA -0.168 nan 4.420 nan 0.000 0.218 283 P C 1.295 178.664 177.300 0.115 0.000 1.148 283 P CA 1.587 64.729 63.100 0.070 0.000 0.822 283 P CB -0.091 31.633 31.700 0.039 0.000 0.784 284 K N -0.757 119.750 120.400 0.178 0.000 2.025 284 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 284 K C 2.172 178.974 176.600 0.338 0.000 1.049 284 K CA 0.956 57.385 56.287 0.236 0.000 0.933 284 K CB -0.620 32.059 32.500 0.297 0.000 0.714 284 K HN 0.049 nan 8.250 nan 0.000 0.438 285 I N 1.309 122.110 120.570 0.385 0.000 2.315 285 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 285 I C 1.733 177.975 176.117 0.208 0.000 1.117 285 I CA 1.154 62.636 61.300 0.304 0.000 1.404 285 I CB 0.043 38.108 38.000 0.108 0.000 1.071 285 I HN 0.098 nan 8.210 nan 0.000 0.419 286 L N -0.042 121.271 121.223 0.149 0.000 2.083 286 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 286 L C 2.631 179.551 176.870 0.084 0.000 1.083 286 L CA 1.234 56.128 54.840 0.091 0.000 0.752 286 L CB -0.898 41.192 42.059 0.051 0.000 0.899 286 L HN 0.288 nan 8.230 nan 0.000 0.433 287 A N -0.838 122.042 122.820 0.101 0.000 1.933 287 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 287 A C 2.390 180.037 177.584 0.105 0.000 1.175 287 A CA 1.779 53.868 52.037 0.086 0.000 0.628 287 A CB -1.060 17.987 19.000 0.078 0.000 0.814 287 A HN 0.535 nan 8.150 nan 0.000 0.444 288 C N -1.320 118.071 119.300 0.151 0.000 2.446 288 C HA -0.039 4.421 4.460 -0.000 0.000 0.277 288 C C 2.704 177.794 174.990 0.167 0.000 1.275 288 C CA 0.868 59.986 59.018 0.166 0.000 1.727 288 C CB -1.251 26.628 27.740 0.232 0.000 2.010 288 C HN 0.459 nan 8.230 nan 0.000 0.486 289 V N 0.971 120.980 119.914 0.157 0.000 2.287 289 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 289 V C 2.676 178.854 176.094 0.141 0.000 1.053 289 V CA 1.897 64.286 62.300 0.149 0.000 1.027 289 V CB -0.747 31.102 31.823 0.043 0.000 0.646 289 V HN 0.575 nan 8.190 nan 0.000 0.447 290 Q N -0.322 119.521 119.800 0.072 0.000 2.084 290 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 290 Q C 2.241 178.321 176.000 0.133 0.000 0.978 290 Q CA 1.653 57.498 55.803 0.070 0.000 0.844 290 Q CB -0.274 28.486 28.738 0.036 0.000 0.898 290 Q HN 0.729 nan 8.270 nan 0.000 0.426 291 E N 0.001 120.276 120.200 0.125 0.000 2.051 291 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 291 E C 2.203 178.891 176.600 0.146 0.000 0.991 291 E CA 1.206 57.673 56.400 0.111 0.000 0.799 291 E CB 0.086 29.841 29.700 0.092 0.000 0.748 291 E HN 0.083 nan 8.360 nan 0.000 0.449 292 V N 0.760 120.795 119.914 0.202 0.000 2.307 292 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 292 V C 1.977 178.236 176.094 0.275 0.000 1.045 292 V CA 1.545 63.981 62.300 0.228 0.000 1.024 292 V CB -0.528 31.420 31.823 0.209 0.000 0.651 292 V HN 0.163 nan 8.190 nan 0.000 0.449 293 F N 1.021 121.023 119.950 0.087 0.000 2.095 293 F HA -0.210 4.316 4.527 -0.000 0.000 0.298 293 F C 2.461 178.311 175.800 0.084 0.000 1.104 293 F CA 1.606 59.648 58.000 0.070 0.000 1.232 293 F CB -1.060 37.957 39.000 0.028 0.000 0.987 293 F HN 0.096 nan 8.300 nan 0.000 0.475 294 A N -0.831 122.121 122.820 0.221 0.000 1.902 294 A HA -0.198 4.121 4.320 -0.000 0.000 0.217 294 A C 2.245 179.827 177.584 -0.004 0.000 1.181 294 A CA 2.252 54.336 52.037 0.078 0.000 0.623 294 A CB -1.363 17.663 19.000 0.043 0.000 0.818 294 A HN 0.356 nan 8.150 nan 0.000 0.443 295 T N -0.618 113.950 114.554 0.024 0.000 2.737 295 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 295 T C 1.437 176.075 174.700 -0.103 0.000 1.040 295 T CA 1.635 63.694 62.100 -0.068 0.000 1.142 295 T CB -0.446 68.373 68.868 -0.082 0.000 0.861 295 T HN 0.641 nan 8.240 nan 0.000 0.456 296 H N -0.062 119.039 119.070 0.053 0.000 2.524 296 H HA 0.146 4.702 4.556 -0.000 0.000 0.280 296 H C 0.104 175.552 175.328 0.201 0.000 1.018 296 H CA 0.148 56.241 56.048 0.075 0.000 1.165 296 H CB -0.019 29.674 29.762 -0.116 0.000 1.411 296 H HN 0.602 nan 8.280 nan 0.000 0.569 297 H N -0.666 118.432 119.070 0.048 0.000 2.820 297 H HA -0.138 4.418 4.556 -0.000 0.000 0.295 297 H C -0.144 175.227 175.328 0.072 0.000 1.187 297 H CA 0.495 56.572 56.048 0.049 0.000 1.144 297 H CB -1.836 27.941 29.762 0.025 0.000 1.354 297 H HN 0.341 nan 8.280 nan 0.000 0.395 298 I N 1.419 122.102 120.570 0.187 0.000 2.441 298 I HA 0.288 4.458 4.170 -0.000 0.000 0.295 298 I C 0.655 176.944 176.117 0.287 0.000 0.994 298 I CA -0.640 60.783 61.300 0.206 0.000 1.144 298 I CB 1.725 39.783 38.000 0.097 0.000 1.314 298 I HN -0.023 nan 8.210 nan 0.000 0.445 299 R N 6.428 127.073 120.500 0.241 0.000 2.221 299 R HA 0.384 4.724 4.340 -0.000 0.000 0.327 299 R C -2.403 174.019 176.300 0.205 0.000 1.033 299 R CA -1.579 54.631 56.100 0.184 0.000 0.887 299 R CB 0.738 31.103 30.300 0.110 0.000 1.057 299 R HN 0.326 nan 8.270 nan 0.000 0.455 300 P HA 0.096 nan 4.420 nan 0.000 0.274 300 P C 0.545 177.819 177.300 -0.043 0.000 1.246 300 P CA -0.401 62.622 63.100 -0.128 0.000 0.795 300 P CB 0.904 32.285 31.700 -0.532 0.000 1.006 301 L N 0.107 121.307 121.223 -0.039 0.000 2.610 301 L HA 0.063 4.403 4.340 -0.000 0.000 0.232 301 L C 1.146 177.995 176.870 -0.035 0.000 1.149 301 L CA 0.344 55.172 54.840 -0.020 0.000 0.872 301 L CB -0.708 41.343 42.059 -0.013 0.000 0.992 301 L HN 0.350 nan 8.230 nan 0.000 0.447 302 I N -2.897 117.636 120.570 -0.062 0.000 2.385 302 I HA 0.527 4.697 4.170 -0.000 0.000 0.294 302 I C 0.097 176.191 176.117 -0.038 0.000 0.988 302 I CA -0.849 60.422 61.300 -0.049 0.000 1.265 302 I CB 1.061 39.025 38.000 -0.061 0.000 1.388 302 I HN -0.076 nan 8.210 nan 0.000 0.480 303 E N 0.000 120.187 120.200 -0.022 0.000 2.725 303 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 303 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 303 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 303 E HN 0.000 nan 8.360 nan 0.000 0.440