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 1xqr_1_A DATA FIRST_RESID 84 DATA SEQUENCE RGQRGEVEQX KSCLRVLSQP XPPTAGEAEQ AADQQEREGA LELLADLCEN DATA SEQUENCE XDNAADFCQL SGXHLLVGRY LEAGAAGLRW RAAQLIGTCS QNVAAIQEQV DATA SEQUENCE LGLGALRKLL RLLDRDACDT VRVKALFAIS CLVREQEAGL LQFLRLDGFS DATA SEQUENCE VLXRAXQQQV QKLKVKSAFL LQNLLVGHPE HKGTLCSXGX VQQLVALVRT DATA SEQUENCE EHSPFHEHVL GALCSLVTDF PQGVRECREP ELGLEELLRH RCQLLQQHEE DATA SEQUENCE YQEELEFCEK LLQTCFS 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 84 R HA 0.000 nan 4.340 nan 0.000 0.208 84 R C 0.000 176.312 176.300 0.020 0.000 0.893 84 R CA 0.000 56.112 56.100 0.020 0.000 0.921 84 R CB 0.000 30.314 30.300 0.023 0.000 0.687 85 G N 0.946 109.760 108.800 0.023 0.000 2.572 85 G HA2 0.447 4.407 3.960 0.001 0.000 0.261 85 G HA3 0.447 4.407 3.960 0.001 0.000 0.261 85 G C -0.038 174.872 174.900 0.017 0.000 1.197 85 G CA -0.186 44.927 45.100 0.022 0.000 0.870 85 G HN 0.575 nan 8.290 nan 0.000 0.548 86 Q N -0.641 119.167 119.800 0.014 0.000 2.443 86 Q HA 0.384 4.724 4.340 0.001 0.000 0.232 86 Q C 2.094 178.101 176.000 0.011 0.000 1.026 86 Q CA -0.057 55.752 55.803 0.011 0.000 0.924 86 Q CB 0.420 29.163 28.738 0.009 0.000 1.256 86 Q HN 0.625 nan 8.270 nan 0.000 0.519 87 R N 1.226 121.731 120.500 0.009 0.000 2.091 87 R HA -0.121 4.220 4.340 0.001 0.000 0.238 87 R C 2.122 178.428 176.300 0.009 0.000 1.136 87 R CA 2.107 58.212 56.100 0.009 0.000 0.959 87 R CB -2.018 28.286 30.300 0.006 0.000 0.856 87 R HN 0.886 nan 8.270 nan 0.000 0.437 88 G N 0.791 109.595 108.800 0.008 0.000 2.422 88 G HA2 -0.240 3.721 3.960 0.001 0.000 0.218 88 G HA3 -0.240 3.721 3.960 0.001 0.000 0.218 88 G C 1.606 176.511 174.900 0.008 0.000 1.146 88 G CA 0.864 45.968 45.100 0.007 0.000 0.769 88 G HN 0.695 nan 8.290 nan 0.000 0.547 89 E N -0.075 120.131 120.200 0.010 0.000 2.072 89 E HA -0.040 4.310 4.350 0.001 0.000 0.190 89 E C 2.697 179.310 176.600 0.020 0.000 0.982 89 E CA 0.688 57.096 56.400 0.013 0.000 0.803 89 E CB -0.093 29.615 29.700 0.013 0.000 0.755 89 E HN 0.276 nan 8.360 nan 0.000 0.453 90 V N 2.128 122.055 119.914 0.022 0.000 2.343 90 V HA -0.235 3.886 4.120 0.001 0.000 0.247 90 V C 2.191 178.299 176.094 0.023 0.000 1.051 90 V CA 1.719 64.035 62.300 0.026 0.000 1.036 90 V CB -0.418 31.418 31.823 0.021 0.000 0.654 90 V HN 0.225 nan 8.190 nan 0.000 0.451 91 E N 0.141 120.350 120.200 0.016 0.000 2.077 91 E HA -0.180 4.170 4.350 0.001 0.000 0.193 91 E C 1.535 178.143 176.600 0.014 0.000 0.989 91 E CA 0.531 56.939 56.400 0.013 0.000 0.800 91 E CB -0.252 29.453 29.700 0.008 0.000 0.746 91 E HN 0.777 nan 8.360 nan 0.000 0.452 95 S N 1.302 117.013 115.700 0.017 0.000 2.368 95 S HA -0.145 4.325 4.470 0.001 0.000 0.225 95 S C 1.938 176.545 174.600 0.011 0.000 1.030 95 S CA 1.422 59.629 58.200 0.011 0.000 0.999 95 S CB -0.265 62.939 63.200 0.007 0.000 0.844 95 S HN 0.355 nan 8.310 nan 0.000 0.459 96 C N 1.358 120.667 119.300 0.015 0.000 2.432 96 C HA 0.022 4.482 4.460 0.001 0.000 0.277 96 C C 2.503 177.504 174.990 0.018 0.000 1.249 96 C CA 0.458 59.481 59.018 0.009 0.000 1.725 96 C CB -1.485 26.260 27.740 0.009 0.000 2.028 96 C HN 0.532 nan 8.230 nan 0.000 0.477 97 L N 0.074 121.322 121.223 0.042 0.000 2.131 97 L HA -0.176 4.164 4.340 0.001 0.000 0.210 97 L C 2.838 179.721 176.870 0.022 0.000 1.092 97 L CA 1.449 56.312 54.840 0.037 0.000 0.759 97 L CB -0.550 41.525 42.059 0.027 0.000 0.903 97 L HN 0.365 nan 8.230 nan 0.000 0.435 98 R N -0.852 119.658 120.500 0.017 0.000 2.073 98 R HA -0.132 4.209 4.340 0.001 0.000 0.234 98 R C 2.257 178.570 176.300 0.022 0.000 1.134 98 R CA 1.223 57.333 56.100 0.016 0.000 0.952 98 R CB -0.430 29.877 30.300 0.011 0.000 0.850 98 R HN 0.131 nan 8.270 nan 0.000 0.433 99 V N 1.353 121.277 119.914 0.017 0.000 2.287 99 V HA -0.248 3.872 4.120 0.001 0.000 0.248 99 V C 2.197 178.316 176.094 0.043 0.000 1.053 99 V CA 1.738 64.050 62.300 0.020 0.000 1.027 99 V CB -0.361 31.465 31.823 0.005 0.000 0.646 99 V HN 0.318 nan 8.190 nan 0.000 0.447 100 L N -0.406 120.837 121.223 0.033 0.000 2.217 100 L HA -0.085 4.255 4.340 0.001 0.000 0.211 100 L C 2.507 179.485 176.870 0.181 0.000 1.107 100 L CA 1.500 56.381 54.840 0.068 0.000 0.783 100 L CB -0.468 41.536 42.059 -0.092 0.000 0.919 100 L HN 0.349 nan 8.230 nan 0.000 0.442 101 S N -1.183 114.578 115.700 0.103 0.000 2.489 101 S HA -0.016 4.455 4.470 0.001 0.000 0.228 101 S C 1.055 175.697 174.600 0.069 0.000 0.995 101 S CA 0.062 58.316 58.200 0.089 0.000 0.934 101 S CB 0.024 63.251 63.200 0.045 0.000 0.771 101 S HN 0.246 nan 8.310 nan 0.000 0.522 102 Q N 2.625 122.464 119.800 0.065 0.000 2.392 102 Q HA 0.271 4.611 4.340 0.001 0.000 0.262 102 Q C -1.939 174.085 176.000 0.040 0.000 1.003 102 Q CA -1.506 54.323 55.803 0.043 0.000 0.888 102 Q CB -0.201 28.559 28.738 0.037 0.000 1.260 102 Q HN 0.386 nan 8.270 nan 0.000 0.435 106 P HA -0.056 nan 4.420 nan 0.000 0.213 106 P C -0.095 177.203 177.300 -0.004 0.000 1.170 106 P CA 1.330 64.427 63.100 -0.004 0.000 0.898 106 P CB 0.197 31.895 31.700 -0.003 0.000 0.787 107 T N -0.092 114.461 114.554 -0.003 0.000 2.809 107 T HA 0.728 5.078 4.350 0.001 0.000 0.284 107 T C -0.508 174.191 174.700 -0.001 0.000 0.992 107 T CA -0.552 61.547 62.100 -0.002 0.000 0.957 107 T CB 1.796 70.663 68.868 -0.002 0.000 0.942 107 T HN 0.142 nan 8.240 nan 0.000 0.439 108 A N 2.324 125.143 122.820 -0.000 0.000 2.498 108 A HA 0.970 5.291 4.320 0.001 0.000 0.298 108 A C 0.335 177.920 177.584 0.001 0.000 1.075 108 A CA -0.737 51.300 52.037 0.001 0.000 0.714 108 A CB 1.484 20.485 19.000 0.002 0.000 1.299 108 A HN 0.939 nan 8.150 nan 0.000 0.407 109 G N -0.736 108.065 108.800 0.002 0.000 2.531 109 G HA2 0.428 4.388 3.960 0.001 0.000 0.281 109 G HA3 0.428 4.388 3.960 0.001 0.000 0.281 109 G C 0.506 175.408 174.900 0.004 0.000 1.382 109 G CA 0.455 45.557 45.100 0.003 0.000 1.045 109 G HN 0.848 nan 8.290 nan 0.000 0.533 110 E N -1.023 119.180 120.200 0.004 0.000 2.046 110 E HA -0.006 4.344 4.350 0.001 0.000 0.190 110 E C 2.654 179.258 176.600 0.006 0.000 0.982 110 E CA 1.322 57.725 56.400 0.006 0.000 0.800 110 E CB -0.207 29.497 29.700 0.006 0.000 0.756 110 E HN 0.416 nan 8.360 nan 0.000 0.449 111 A N 0.335 123.159 122.820 0.006 0.000 1.969 111 A HA -0.148 4.172 4.320 0.001 0.000 0.218 111 A C 2.193 179.781 177.584 0.006 0.000 1.169 111 A CA 1.990 54.031 52.037 0.006 0.000 0.635 111 A CB -0.971 18.032 19.000 0.005 0.000 0.810 111 A HN 0.423 nan 8.150 nan 0.000 0.445 112 E N -0.678 119.526 120.200 0.006 0.000 2.170 112 E HA -0.112 4.238 4.350 0.001 0.000 0.191 112 E C 1.915 178.519 176.600 0.007 0.000 0.981 112 E CA 1.374 57.778 56.400 0.006 0.000 0.830 112 E CB -0.609 29.094 29.700 0.005 0.000 0.775 112 E HN 0.728 nan 8.360 nan 0.000 0.470 113 Q N 0.070 119.874 119.800 0.007 0.000 1.993 113 Q HA 0.045 4.386 4.340 0.001 0.000 0.202 113 Q C 2.410 178.416 176.000 0.010 0.000 0.984 113 Q CA 2.251 58.058 55.803 0.008 0.000 0.837 113 Q CB -0.492 28.250 28.738 0.006 0.000 0.902 113 Q HN 0.527 nan 8.270 nan 0.000 0.423 114 A N 0.474 123.300 122.820 0.010 0.000 1.892 114 A HA -0.187 4.134 4.320 0.001 0.000 0.218 114 A C 2.315 179.905 177.584 0.010 0.000 1.188 114 A CA 2.286 54.330 52.037 0.011 0.000 0.631 114 A CB -1.432 17.575 19.000 0.011 0.000 0.822 114 A HN 0.556 nan 8.150 nan 0.000 0.447 115 A N -0.253 122.573 122.820 0.009 0.000 1.877 115 A HA -0.247 4.074 4.320 0.001 0.000 0.216 115 A C 1.981 179.569 177.584 0.008 0.000 1.186 115 A CA 1.976 54.017 52.037 0.007 0.000 0.620 115 A CB -0.743 18.261 19.000 0.006 0.000 0.822 115 A HN 0.662 nan 8.150 nan 0.000 0.443 116 D N -0.870 119.536 120.400 0.010 0.000 2.149 116 D HA -0.247 4.394 4.640 0.001 0.000 0.198 116 D C 2.019 178.330 176.300 0.018 0.000 0.990 116 D CA 1.752 55.761 54.000 0.014 0.000 0.839 116 D CB -0.166 40.643 40.800 0.016 0.000 0.948 116 D HN 0.688 nan 8.370 nan 0.000 0.460 117 Q N -0.039 119.771 119.800 0.016 0.000 2.046 117 Q HA -0.184 4.157 4.340 0.001 0.000 0.200 117 Q C 2.384 178.384 176.000 0.000 0.000 0.975 117 Q CA 1.172 56.985 55.803 0.016 0.000 0.836 117 Q CB 0.050 28.797 28.738 0.014 0.000 0.896 117 Q HN 0.377 nan 8.270 nan 0.000 0.428 118 Q N 0.172 119.971 119.800 -0.002 0.000 2.096 118 Q HA -0.227 4.113 4.340 0.001 0.000 0.204 118 Q C 1.870 177.860 176.000 -0.017 0.000 0.982 118 Q CA 1.886 57.683 55.803 -0.010 0.000 0.850 118 Q CB 0.009 28.746 28.738 -0.002 0.000 0.901 118 Q HN 0.489 nan 8.270 nan 0.000 0.422 119 E N 0.155 120.349 120.200 -0.008 0.000 2.072 119 E HA -0.159 4.192 4.350 0.001 0.000 0.191 119 E C 2.052 178.638 176.600 -0.023 0.000 0.985 119 E CA 0.838 57.231 56.400 -0.011 0.000 0.801 119 E CB 0.026 29.726 29.700 0.001 0.000 0.750 119 E HN 0.249 nan 8.360 nan 0.000 0.452 120 R N 0.793 121.284 120.500 -0.016 0.000 2.073 120 R HA -0.079 4.262 4.340 0.001 0.000 0.229 120 R C 2.221 178.465 176.300 -0.094 0.000 1.120 120 R CA 1.080 57.161 56.100 -0.032 0.000 0.967 120 R CB -0.153 30.175 30.300 0.047 0.000 0.862 120 R HN 0.205 nan 8.270 nan 0.000 0.436 121 E N 0.056 120.200 120.200 -0.094 0.000 2.085 121 E HA -0.165 4.185 4.350 0.001 0.000 0.194 121 E C 2.107 178.624 176.600 -0.139 0.000 0.994 121 E CA 1.253 57.560 56.400 -0.154 0.000 0.801 121 E CB -0.227 29.390 29.700 -0.138 0.000 0.743 121 E HN 0.490 nan 8.360 nan 0.000 0.453 122 G N 0.977 109.725 108.800 -0.087 0.000 2.422 122 G HA2 -0.238 3.722 3.960 0.001 0.000 0.218 122 G HA3 -0.238 3.722 3.960 0.001 0.000 0.218 122 G C 1.670 176.525 174.900 -0.076 0.000 1.146 122 G CA 0.819 45.879 45.100 -0.068 0.000 0.769 122 G HN 0.348 nan 8.290 nan 0.000 0.547 123 A N 0.500 123.272 122.820 -0.080 0.000 1.930 123 A HA 0.148 4.468 4.320 0.001 0.000 0.217 123 A C 2.410 179.924 177.584 -0.117 0.000 1.175 123 A CA 1.078 53.066 52.037 -0.081 0.000 0.627 123 A CB -0.349 18.609 19.000 -0.070 0.000 0.815 123 A HN 0.351 nan 8.150 nan 0.000 0.443 124 L N -0.631 120.493 121.223 -0.165 0.000 2.083 124 L HA -0.210 4.130 4.340 0.001 0.000 0.209 124 L C 2.566 179.332 176.870 -0.172 0.000 1.083 124 L CA 1.615 56.333 54.840 -0.202 0.000 0.752 124 L CB -0.518 41.382 42.059 -0.265 0.000 0.899 124 L HN 0.478 nan 8.230 nan 0.000 0.433 125 E N -0.333 119.781 120.200 -0.145 0.000 2.107 125 E HA -0.193 4.158 4.350 0.001 0.000 0.191 125 E C 2.151 178.704 176.600 -0.079 0.000 0.982 125 E CA 0.780 57.119 56.400 -0.101 0.000 0.809 125 E CB 0.010 29.666 29.700 -0.073 0.000 0.756 125 E HN 0.264 nan 8.360 nan 0.000 0.459 126 L N 0.442 121.619 121.223 -0.077 0.000 2.072 126 L HA -0.134 4.207 4.340 0.001 0.000 0.205 126 L C 2.200 179.024 176.870 -0.076 0.000 1.079 126 L CA 1.346 56.150 54.840 -0.059 0.000 0.752 126 L CB -0.546 41.486 42.059 -0.045 0.000 0.906 126 L HN 0.124 nan 8.230 nan 0.000 0.436 127 L N -1.101 120.056 121.223 -0.110 0.000 2.046 127 L HA -0.194 4.146 4.340 0.001 0.000 0.208 127 L C 2.663 179.407 176.870 -0.210 0.000 1.077 127 L CA 1.223 55.960 54.840 -0.172 0.000 0.747 127 L CB -0.818 41.089 42.059 -0.254 0.000 0.896 127 L HN 0.256 nan 8.230 nan 0.000 0.432 128 A N -0.030 122.684 122.820 -0.177 0.000 1.877 128 A HA -0.246 4.075 4.320 0.001 0.000 0.216 128 A C 1.937 179.473 177.584 -0.081 0.000 1.186 128 A CA 2.025 53.984 52.037 -0.130 0.000 0.620 128 A CB -0.597 18.355 19.000 -0.080 0.000 0.822 128 A HN 0.371 nan 8.150 nan 0.000 0.443 129 D N -0.161 120.202 120.400 -0.062 0.000 2.116 129 D HA -0.157 4.483 4.640 0.001 0.000 0.193 129 D C 1.774 178.050 176.300 -0.039 0.000 0.998 129 D CA 1.141 55.117 54.000 -0.039 0.000 0.836 129 D CB -0.430 40.352 40.800 -0.030 0.000 0.951 129 D HN 0.256 nan 8.370 nan 0.000 0.449 130 L N 0.455 121.648 121.223 -0.051 0.000 2.046 130 L HA -0.116 4.224 4.340 0.001 0.000 0.208 130 L C 2.352 179.194 176.870 -0.046 0.000 1.077 130 L CA 1.041 55.856 54.840 -0.041 0.000 0.747 130 L CB -0.754 41.282 42.059 -0.039 0.000 0.896 130 L HN 0.140 nan 8.230 nan 0.000 0.432 131 C N -0.892 118.355 119.300 -0.089 0.000 2.522 131 C HA -0.008 4.453 4.460 0.001 0.000 0.271 131 C C 2.425 177.391 174.990 -0.041 0.000 1.425 131 C CA -0.370 58.594 59.018 -0.090 0.000 1.751 131 C CB -0.765 26.847 27.740 -0.212 0.000 1.775 131 C HN 0.481 nan 8.230 nan 0.000 0.557 132 E N 1.407 121.592 120.200 -0.026 0.000 2.130 132 E HA -0.144 4.206 4.350 0.001 0.000 0.196 132 E C 1.125 177.729 176.600 0.006 0.000 0.998 132 E CA 0.891 57.291 56.400 -0.000 0.000 0.806 132 E CB -0.207 29.493 29.700 -0.000 0.000 0.738 132 E HN 0.679 nan 8.360 nan 0.000 0.459 136 N N 1.848 120.571 118.700 0.038 0.000 2.166 136 N HA -0.057 4.683 4.740 0.001 0.000 0.186 136 N C 1.777 177.340 175.510 0.088 0.000 1.019 136 N CA 1.466 54.547 53.050 0.052 0.000 0.856 136 N CB 0.044 38.547 38.487 0.027 0.000 0.993 136 N HN 0.229 nan 8.380 nan 0.000 0.426 137 A N 1.078 123.940 122.820 0.070 0.000 1.930 137 A HA 0.091 4.411 4.320 0.001 0.000 0.217 137 A C 2.379 180.057 177.584 0.158 0.000 1.175 137 A CA 1.622 53.720 52.037 0.103 0.000 0.627 137 A CB -0.567 18.463 19.000 0.052 0.000 0.815 137 A HN 0.309 nan 8.150 nan 0.000 0.443 138 A N 0.084 122.964 122.820 0.102 0.000 1.930 138 A HA -0.143 4.178 4.320 0.001 0.000 0.217 138 A C 1.737 179.375 177.584 0.090 0.000 1.175 138 A CA 1.772 53.860 52.037 0.086 0.000 0.627 138 A CB -0.485 18.548 19.000 0.054 0.000 0.815 138 A HN 0.443 nan 8.150 nan 0.000 0.443 139 D N -0.928 119.530 120.400 0.096 0.000 2.117 139 D HA -0.134 4.506 4.640 0.001 0.000 0.197 139 D C 1.578 177.942 176.300 0.106 0.000 0.987 139 D CA 1.104 55.154 54.000 0.083 0.000 0.829 139 D CB -0.513 40.334 40.800 0.079 0.000 0.961 139 D HN 0.418 nan 8.370 nan 0.000 0.460 140 F N 1.576 121.533 119.950 0.011 0.000 2.087 140 F HA -0.311 4.217 4.527 0.001 0.000 0.299 140 F C 2.333 178.150 175.800 0.029 0.000 1.100 140 F CA 1.222 59.230 58.000 0.013 0.000 1.226 140 F CB -0.475 38.530 39.000 0.008 0.000 0.983 140 F HN 0.010 nan 8.300 nan 0.000 0.479 141 C N -0.350 118.978 119.300 0.046 0.000 2.429 141 C HA -0.196 4.264 4.460 0.001 0.000 0.277 141 C C 2.711 177.676 174.990 -0.041 0.000 1.262 141 C CA 1.312 60.321 59.018 -0.016 0.000 1.733 141 C CB -1.374 26.409 27.740 0.071 0.000 2.010 141 C HN 0.602 nan 8.230 nan 0.000 0.483 142 Q N 0.213 120.001 119.800 -0.020 0.000 2.226 142 Q HA -0.026 4.314 4.340 0.001 0.000 0.204 142 Q C 1.558 177.515 176.000 -0.072 0.000 0.975 142 Q CA 1.119 56.905 55.803 -0.028 0.000 0.866 142 Q CB -0.102 28.632 28.738 -0.006 0.000 0.915 142 Q HN 0.671 nan 8.270 nan 0.000 0.440 143 L N -0.100 121.055 121.223 -0.113 0.000 2.627 143 L HA 0.142 4.483 4.340 0.001 0.000 0.232 143 L C 0.229 176.980 176.870 -0.199 0.000 1.150 143 L CA 0.009 54.766 54.840 -0.138 0.000 0.917 143 L CB 0.115 42.103 42.059 -0.118 0.000 1.104 143 L HN 0.084 nan 8.230 nan 0.000 0.445 144 S N -0.587 114.995 115.700 -0.196 0.000 3.476 144 S HA -0.163 4.308 4.470 0.001 0.000 0.309 144 S C 1.082 175.564 174.600 -0.196 0.000 1.222 144 S CA 0.405 58.508 58.200 -0.162 0.000 0.922 144 S CB -1.806 61.228 63.200 -0.277 0.000 1.023 144 S HN 0.708 nan 8.310 nan 0.000 0.591 148 L N 1.604 122.909 121.223 0.138 0.000 2.072 148 L HA -0.001 4.339 4.340 0.001 0.000 0.205 148 L C 1.988 179.009 176.870 0.251 0.000 1.079 148 L CA 1.278 56.217 54.840 0.165 0.000 0.752 148 L CB -0.444 41.694 42.059 0.133 0.000 0.906 148 L HN 0.063 nan 8.230 nan 0.000 0.436 149 L N -1.185 120.166 121.223 0.213 0.000 2.017 149 L HA -0.140 4.200 4.340 0.001 0.000 0.208 149 L C 2.480 179.457 176.870 0.179 0.000 1.073 149 L CA 1.516 56.498 54.840 0.237 0.000 0.745 149 L CB -0.957 41.226 42.059 0.207 0.000 0.894 149 L HN 0.094 nan 8.230 nan 0.000 0.432 150 V N -0.711 119.266 119.914 0.104 0.000 2.323 150 V HA -0.135 3.986 4.120 0.001 0.000 0.244 150 V C 2.511 178.636 176.094 0.050 0.000 1.041 150 V CA 1.701 64.035 62.300 0.056 0.000 1.025 150 V CB -1.306 30.518 31.823 0.002 0.000 0.656 150 V HN 0.547 nan 8.190 nan 0.000 0.451 151 G N -0.944 107.890 108.800 0.056 0.000 2.432 151 G HA2 -0.189 3.771 3.960 0.001 0.000 0.219 151 G HA3 -0.189 3.771 3.960 0.001 0.000 0.219 151 G C 1.808 176.715 174.900 0.011 0.000 1.135 151 G CA 0.785 45.908 45.100 0.038 0.000 0.767 151 G HN 0.442 nan 8.290 nan 0.000 0.550 152 R N -2.408 118.102 120.500 0.015 0.000 2.320 152 R HA 0.223 4.563 4.340 0.001 0.000 0.193 152 R C 1.993 178.145 176.300 -0.247 0.000 0.885 152 R CA -0.106 55.910 56.100 -0.140 0.000 1.085 152 R CB 0.113 30.275 30.300 -0.231 0.000 1.253 152 R HN 0.349 nan 8.270 nan 0.000 0.636 153 Y N 0.950 121.260 120.300 0.017 0.000 2.448 153 Y HA 0.106 4.656 4.550 0.001 0.000 0.289 153 Y C 1.987 177.894 175.900 0.011 0.000 1.114 153 Y CA 0.625 58.731 58.100 0.009 0.000 1.235 153 Y CB 0.177 38.644 38.460 0.011 0.000 1.045 153 Y HN -0.061 nan 8.280 nan 0.000 0.554 154 L N -0.223 121.072 121.223 0.121 0.000 2.275 154 L HA -0.162 4.178 4.340 0.001 0.000 0.215 154 L C 0.844 177.741 176.870 0.045 0.000 1.119 154 L CA 1.501 56.391 54.840 0.083 0.000 0.790 154 L CB -0.190 41.911 42.059 0.070 0.000 0.919 154 L HN 0.267 nan 8.230 nan 0.000 0.443 155 E N -0.199 120.007 120.200 0.009 0.000 2.569 155 E HA 0.242 4.592 4.350 0.001 0.000 0.205 155 E C 0.417 176.995 176.600 -0.038 0.000 1.006 155 E CA -0.369 56.025 56.400 -0.009 0.000 0.985 155 E CB 0.615 30.304 29.700 -0.018 0.000 1.060 155 E HN 0.287 nan 8.360 nan 0.000 0.460 156 A N 0.484 123.274 122.820 -0.050 0.000 2.520 156 A HA 0.261 4.581 4.320 0.001 0.000 0.235 156 A C 1.601 179.170 177.584 -0.026 0.000 1.065 156 A CA 0.549 52.540 52.037 -0.076 0.000 0.764 156 A CB 0.294 19.261 19.000 -0.056 0.000 1.002 156 A HN 0.379 nan 8.150 nan 0.000 0.502 157 G N 1.203 109.984 108.800 -0.031 0.000 2.450 157 G HA2 0.178 4.138 3.960 0.001 0.000 0.220 157 G HA3 0.178 4.138 3.960 0.001 0.000 0.220 157 G C 0.759 175.666 174.900 0.012 0.000 1.130 157 G CA 1.151 46.246 45.100 -0.008 0.000 0.760 157 G HN 1.465 nan 8.290 nan 0.000 0.557 158 A N -0.276 122.554 122.820 0.016 0.000 2.290 158 A HA 0.749 5.069 4.320 0.001 0.000 0.310 158 A C 1.461 179.076 177.584 0.051 0.000 1.202 158 A CA 0.456 52.513 52.037 0.033 0.000 0.837 158 A CB 1.285 20.300 19.000 0.026 0.000 1.139 158 A HN 0.697 nan 8.150 nan 0.000 0.509 159 A N 2.906 125.777 122.820 0.084 0.000 1.908 159 A HA 0.044 4.364 4.320 0.001 0.000 0.218 159 A C 2.206 179.903 177.584 0.188 0.000 1.181 159 A CA 2.305 54.431 52.037 0.150 0.000 0.627 159 A CB -1.192 17.909 19.000 0.168 0.000 0.818 159 A HN 1.433 nan 8.150 nan 0.000 0.445 160 G N -0.273 108.597 108.800 0.116 0.000 2.475 160 G HA2 -0.197 3.764 3.960 0.001 0.000 0.220 160 G HA3 -0.197 3.764 3.960 0.001 0.000 0.220 160 G C 1.532 176.177 174.900 -0.425 0.000 1.125 160 G CA 1.149 46.174 45.100 -0.124 0.000 0.755 160 G HN 0.457 nan 8.290 nan 0.000 0.565 161 L N -0.527 120.598 121.223 -0.163 0.000 2.072 161 L HA 0.035 4.375 4.340 0.001 0.000 0.205 161 L C 3.191 180.032 176.870 -0.048 0.000 1.079 161 L CA 0.752 55.534 54.840 -0.095 0.000 0.752 161 L CB -0.366 41.750 42.059 0.094 0.000 0.906 161 L HN 0.132 nan 8.230 nan 0.000 0.436 162 R N 0.181 120.696 120.500 0.025 0.000 2.073 162 R HA -0.193 4.147 4.340 0.001 0.000 0.234 162 R C 2.263 178.633 176.300 0.117 0.000 1.134 162 R CA 2.101 58.254 56.100 0.088 0.000 0.952 162 R CB -0.552 29.814 30.300 0.110 0.000 0.850 162 R HN 0.637 nan 8.270 nan 0.000 0.433 163 W N 1.464 122.799 121.300 0.057 0.000 2.418 163 W HA -0.050 4.610 4.660 0.001 0.000 0.292 163 W C 1.309 177.855 176.519 0.046 0.000 1.213 163 W CA 0.357 57.731 57.345 0.048 0.000 1.283 163 W CB -0.547 28.933 29.460 0.033 0.000 1.119 163 W HN -0.046 nan 8.180 nan 0.000 0.542 164 R N 1.026 121.263 120.500 -0.439 0.000 2.092 164 R HA -0.046 4.294 4.340 0.001 0.000 0.231 164 R C 2.773 178.988 176.300 -0.143 0.000 1.119 164 R CA 1.662 57.487 56.100 -0.458 0.000 0.970 164 R CB -0.661 29.165 30.300 -0.789 0.000 0.864 164 R HN 0.226 nan 8.270 nan 0.000 0.440 165 A N 1.341 124.113 122.820 -0.080 0.000 1.877 165 A HA -0.099 4.221 4.320 0.001 0.000 0.216 165 A C 2.370 179.994 177.584 0.067 0.000 1.186 165 A CA 1.652 53.691 52.037 0.004 0.000 0.620 165 A CB -0.621 18.434 19.000 0.091 0.000 0.822 165 A HN 0.376 nan 8.150 nan 0.000 0.443 166 A N -0.877 122.012 122.820 0.116 0.000 1.933 166 A HA -0.210 4.111 4.320 0.001 0.000 0.218 166 A C 2.188 179.881 177.584 0.183 0.000 1.175 166 A CA 1.812 53.934 52.037 0.142 0.000 0.628 166 A CB -0.581 18.523 19.000 0.175 0.000 0.814 166 A HN 0.666 nan 8.150 nan 0.000 0.444 167 Q N -0.605 119.338 119.800 0.238 0.000 2.084 167 Q HA -0.129 4.211 4.340 0.001 0.000 0.202 167 Q C 2.034 178.155 176.000 0.202 0.000 0.978 167 Q CA 1.489 57.471 55.803 0.299 0.000 0.844 167 Q CB -0.207 28.714 28.738 0.305 0.000 0.898 167 Q HN 0.686 nan 8.270 nan 0.000 0.426 168 L N 0.291 121.556 121.223 0.071 0.000 2.056 168 L HA -0.188 4.152 4.340 0.001 0.000 0.207 168 L C 2.240 179.101 176.870 -0.014 0.000 1.078 168 L CA 1.050 55.870 54.840 -0.033 0.000 0.749 168 L CB -0.230 41.744 42.059 -0.142 0.000 0.901 168 L HN 0.390 nan 8.230 nan 0.000 0.433 169 I N -0.327 120.262 120.570 0.031 0.000 2.151 169 I HA -0.290 3.880 4.170 0.001 0.000 0.243 169 I C 2.538 178.644 176.117 -0.019 0.000 1.080 169 I CA 1.617 62.934 61.300 0.028 0.000 1.339 169 I CB -0.868 37.153 38.000 0.035 0.000 1.039 169 I HN 0.346 nan 8.210 nan 0.000 0.409 170 G N -0.288 108.492 108.800 -0.032 0.000 2.418 170 G HA2 -0.212 3.749 3.960 0.001 0.000 0.217 170 G HA3 -0.212 3.749 3.960 0.001 0.000 0.217 170 G C 1.645 176.511 174.900 -0.058 0.000 1.158 170 G CA 1.327 46.273 45.100 -0.258 0.000 0.771 170 G HN 0.294 nan 8.290 nan 0.000 0.545 171 T N 0.297 114.944 114.554 0.155 0.000 2.746 171 T HA -0.164 4.186 4.350 0.001 0.000 0.267 171 T C 2.444 177.167 174.700 0.039 0.000 1.039 171 T CA 1.348 63.534 62.100 0.143 0.000 1.142 171 T CB -0.448 68.479 68.868 0.097 0.000 0.866 171 T HN 0.352 nan 8.240 nan 0.000 0.444 172 C N 1.829 121.127 119.300 -0.003 0.000 2.435 172 C HA 0.005 4.466 4.460 0.001 0.000 0.279 172 C C 3.149 178.146 174.990 0.011 0.000 1.321 172 C CA 1.034 60.053 59.018 0.003 0.000 1.752 172 C CB -1.160 26.597 27.740 0.029 0.000 1.959 172 C HN 0.731 nan 8.230 nan 0.000 0.500 173 S N -0.665 115.025 115.700 -0.016 0.000 2.503 173 S HA 0.000 4.471 4.470 0.001 0.000 0.215 173 S C 0.708 175.281 174.600 -0.046 0.000 1.003 173 S CA -0.017 58.164 58.200 -0.031 0.000 0.910 173 S CB -0.478 62.689 63.200 -0.055 0.000 0.790 173 S HN 0.719 nan 8.310 nan 0.000 0.514 174 Q N 2.214 121.985 119.800 -0.048 0.000 2.239 174 Q HA 0.039 4.380 4.340 0.001 0.000 0.286 174 Q C -0.429 175.569 176.000 -0.003 0.000 1.102 174 Q CA 0.329 56.111 55.803 -0.035 0.000 0.936 174 Q CB -0.122 28.634 28.738 0.029 0.000 1.127 174 Q HN 0.467 nan 8.270 nan 0.000 0.380 175 N N 1.769 120.464 118.700 -0.009 0.000 2.725 175 N HA -0.169 4.572 4.740 0.001 0.000 0.249 175 N C -1.516 173.998 175.510 0.006 0.000 1.103 175 N CA 0.927 53.979 53.050 0.003 0.000 0.707 175 N CB -1.335 37.162 38.487 0.016 0.000 1.043 175 N HN 0.264 nan 8.380 nan 0.000 0.553 176 V N -0.004 119.911 119.914 0.001 0.000 2.357 176 V HA 0.507 4.627 4.120 0.001 0.000 0.281 176 V C 1.355 177.451 176.094 0.002 0.000 1.015 176 V CA -0.092 62.212 62.300 0.007 0.000 0.827 176 V CB 1.381 33.212 31.823 0.014 0.000 1.018 176 V HN 0.303 nan 8.190 nan 0.000 0.432 177 A N 4.014 126.836 122.820 0.003 0.000 1.940 177 A HA -0.108 4.212 4.320 0.001 0.000 0.219 177 A C 2.279 179.865 177.584 0.003 0.000 1.176 177 A CA 2.311 54.349 52.037 0.001 0.000 0.631 177 A CB -0.222 18.780 19.000 0.004 0.000 0.814 177 A HN 1.120 nan 8.150 nan 0.000 0.446 178 A N -0.415 122.410 122.820 0.008 0.000 1.930 178 A HA -0.009 4.312 4.320 0.001 0.000 0.217 178 A C 2.103 179.694 177.584 0.012 0.000 1.175 178 A CA 1.445 53.489 52.037 0.011 0.000 0.627 178 A CB -0.486 18.523 19.000 0.015 0.000 0.815 178 A HN 0.512 nan 8.150 nan 0.000 0.443 179 I N -0.828 119.750 120.570 0.014 0.000 2.333 179 I HA -0.251 3.919 4.170 0.001 0.000 0.246 179 I C 2.701 178.819 176.117 0.003 0.000 1.106 179 I CA 1.094 62.406 61.300 0.019 0.000 1.411 179 I CB -0.476 37.544 38.000 0.033 0.000 1.082 179 I HN 0.401 nan 8.210 nan 0.000 0.420 180 Q N 0.845 120.640 119.800 -0.009 0.000 2.077 180 Q HA -0.282 4.058 4.340 0.001 0.000 0.206 180 Q C 2.064 178.052 176.000 -0.021 0.000 0.989 180 Q CA 1.966 57.754 55.803 -0.024 0.000 0.853 180 Q CB -0.220 28.499 28.738 -0.031 0.000 0.907 180 Q HN 0.544 nan 8.270 nan 0.000 0.418 181 E N 0.535 120.728 120.200 -0.012 0.000 2.077 181 E HA -0.239 4.112 4.350 0.001 0.000 0.193 181 E C 2.082 178.674 176.600 -0.013 0.000 0.989 181 E CA 0.932 57.326 56.400 -0.010 0.000 0.800 181 E CB -0.078 29.621 29.700 -0.002 0.000 0.746 181 E HN 0.340 nan 8.360 nan 0.000 0.452 182 Q N 0.706 120.500 119.800 -0.011 0.000 2.030 182 Q HA -0.184 4.156 4.340 0.001 0.000 0.204 182 Q C 2.293 178.264 176.000 -0.048 0.000 0.986 182 Q CA 1.610 57.401 55.803 -0.021 0.000 0.843 182 Q CB 0.073 28.808 28.738 -0.005 0.000 0.904 182 Q HN 0.132 nan 8.270 nan 0.000 0.420 183 V N 0.922 120.813 119.914 -0.037 0.000 2.343 183 V HA -0.283 3.837 4.120 0.001 0.000 0.247 183 V C 2.330 178.397 176.094 -0.045 0.000 1.051 183 V CA 1.565 63.838 62.300 -0.045 0.000 1.036 183 V CB -0.510 31.298 31.823 -0.025 0.000 0.654 183 V HN 0.401 nan 8.190 nan 0.000 0.451 184 L N 0.425 121.627 121.223 -0.035 0.000 2.042 184 L HA -0.139 4.201 4.340 0.001 0.000 0.210 184 L C 2.547 179.400 176.870 -0.029 0.000 1.076 184 L CA 1.843 56.666 54.840 -0.028 0.000 0.749 184 L CB -1.039 41.007 42.059 -0.023 0.000 0.893 184 L HN 0.487 nan 8.230 nan 0.000 0.432 185 G N -0.442 108.338 108.800 -0.033 0.000 2.509 185 G HA2 -0.112 3.848 3.960 0.001 0.000 0.218 185 G HA3 -0.112 3.848 3.960 0.001 0.000 0.218 185 G C 1.405 176.277 174.900 -0.047 0.000 1.124 185 G CA 0.135 45.217 45.100 -0.031 0.000 0.776 185 G HN 0.298 nan 8.290 nan 0.000 0.547 186 L N 0.325 121.502 121.223 -0.077 0.000 2.612 186 L HA 0.284 4.624 4.340 0.001 0.000 0.230 186 L C 1.844 178.679 176.870 -0.059 0.000 1.140 186 L CA 0.310 55.090 54.840 -0.101 0.000 0.896 186 L CB -0.015 41.928 42.059 -0.193 0.000 1.065 186 L HN 0.279 nan 8.230 nan 0.000 0.447 187 G N -0.017 108.760 108.800 -0.037 0.000 2.147 187 G HA2 -0.338 3.622 3.960 0.001 0.000 0.244 187 G HA3 -0.338 3.622 3.960 0.001 0.000 0.244 187 G C 1.004 175.894 174.900 -0.016 0.000 1.005 187 G CA 0.425 45.512 45.100 -0.022 0.000 0.713 187 G HN 0.444 nan 8.290 nan 0.000 0.515 188 A N -0.474 122.335 122.820 -0.019 0.000 1.929 188 A HA 0.310 4.630 4.320 0.001 0.000 0.216 188 A C 2.400 179.985 177.584 0.002 0.000 1.176 188 A CA 1.678 53.711 52.037 -0.007 0.000 0.628 188 A CB -0.230 18.764 19.000 -0.010 0.000 0.816 188 A HN 0.729 nan 8.150 nan 0.000 0.444 189 L N -0.894 120.329 121.223 0.001 0.000 2.042 189 L HA -0.213 4.128 4.340 0.001 0.000 0.210 189 L C 2.840 179.717 176.870 0.010 0.000 1.076 189 L CA 1.989 56.839 54.840 0.016 0.000 0.749 189 L CB -0.399 41.676 42.059 0.027 0.000 0.893 189 L HN 0.521 nan 8.230 nan 0.000 0.432 190 R N 0.268 120.767 120.500 -0.002 0.000 2.073 190 R HA -0.195 4.146 4.340 0.001 0.000 0.234 190 R C 2.309 178.606 176.300 -0.004 0.000 1.134 190 R CA 1.556 57.649 56.100 -0.012 0.000 0.952 190 R CB 0.004 30.295 30.300 -0.014 0.000 0.850 190 R HN 0.291 nan 8.270 nan 0.000 0.433 191 K N 0.260 120.662 120.400 0.004 0.000 2.057 191 K HA -0.122 4.198 4.320 0.001 0.000 0.207 191 K C 2.164 178.777 176.600 0.022 0.000 1.049 191 K CA 1.390 57.685 56.287 0.012 0.000 0.931 191 K CB -0.161 32.349 32.500 0.017 0.000 0.714 191 K HN 0.215 nan 8.250 nan 0.000 0.440 192 L N 0.907 122.145 121.223 0.026 0.000 2.083 192 L HA -0.179 4.161 4.340 0.001 0.000 0.209 192 L C 2.320 179.212 176.870 0.036 0.000 1.083 192 L CA 1.003 55.865 54.840 0.037 0.000 0.752 192 L CB -0.317 41.763 42.059 0.034 0.000 0.899 192 L HN 0.183 nan 8.230 nan 0.000 0.433 193 L N -0.952 120.284 121.223 0.022 0.000 2.156 193 L HA -0.162 4.178 4.340 0.001 0.000 0.208 193 L C 2.778 179.647 176.870 -0.003 0.000 1.095 193 L CA 0.950 55.793 54.840 0.005 0.000 0.770 193 L CB -0.333 41.703 42.059 -0.037 0.000 0.914 193 L HN 0.177 nan 8.230 nan 0.000 0.439 194 R N -0.147 120.353 120.500 -0.000 0.000 2.081 194 R HA -0.130 4.210 4.340 0.001 0.000 0.235 194 R C 2.292 178.602 176.300 0.015 0.000 1.131 194 R CA 1.226 57.327 56.100 0.002 0.000 0.960 194 R CB -0.249 30.053 30.300 0.002 0.000 0.856 194 R HN 0.299 nan 8.270 nan 0.000 0.436 195 L N 0.309 121.549 121.223 0.028 0.000 2.012 195 L HA -0.228 4.113 4.340 0.001 0.000 0.210 195 L C 2.427 179.321 176.870 0.041 0.000 1.073 195 L CA 0.922 55.788 54.840 0.042 0.000 0.748 195 L CB -0.545 41.551 42.059 0.061 0.000 0.891 195 L HN 0.241 nan 8.230 nan 0.000 0.431 196 L N 0.115 121.362 121.223 0.040 0.000 2.079 196 L HA -0.243 4.098 4.340 0.001 0.000 0.210 196 L C 1.962 178.847 176.870 0.025 0.000 1.081 196 L CA 1.998 56.861 54.840 0.039 0.000 0.752 196 L CB -0.629 41.457 42.059 0.046 0.000 0.896 196 L HN 0.196 nan 8.230 nan 0.000 0.433 197 D N -1.181 119.227 120.400 0.014 0.000 2.213 197 D HA -0.054 4.586 4.640 0.001 0.000 0.205 197 D C 2.131 178.435 176.300 0.007 0.000 0.961 197 D CA 1.036 55.038 54.000 0.005 0.000 0.853 197 D CB 0.250 41.045 40.800 -0.008 0.000 0.967 197 D HN 0.312 nan 8.370 nan 0.000 0.496 198 R N -0.440 120.066 120.500 0.011 0.000 2.394 198 R HA 0.156 4.497 4.340 0.001 0.000 0.220 198 R C 0.120 176.429 176.300 0.016 0.000 0.887 198 R CA -0.319 55.787 56.100 0.010 0.000 1.034 198 R CB 0.851 31.155 30.300 0.007 0.000 1.179 198 R HN 0.059 nan 8.270 nan 0.000 0.561 199 D N 0.355 120.769 120.400 0.024 0.000 2.414 199 D HA 0.032 4.673 4.640 0.001 0.000 0.242 199 D C 0.728 177.043 176.300 0.026 0.000 1.129 199 D CA 0.179 54.198 54.000 0.031 0.000 0.885 199 D CB 1.537 42.366 40.800 0.048 0.000 1.198 199 D HN 0.170 nan 8.370 nan 0.000 0.437 200 A N 3.667 126.503 122.820 0.027 0.000 1.930 200 A HA -0.102 4.218 4.320 0.001 0.000 0.217 200 A C 1.472 179.070 177.584 0.022 0.000 1.175 200 A CA 0.446 52.496 52.037 0.022 0.000 0.627 200 A CB -0.298 18.716 19.000 0.022 0.000 0.815 200 A HN 0.670 nan 8.150 nan 0.000 0.443 201 C N 1.138 120.461 119.300 0.037 0.000 2.632 201 C HA 0.255 4.715 4.460 0.001 0.000 0.415 201 C C 1.135 176.133 174.990 0.014 0.000 1.332 201 C CA -0.542 58.497 59.018 0.035 0.000 1.874 201 C CB -0.722 27.065 27.740 0.079 0.000 2.596 201 C HN 0.583 nan 8.230 nan 0.000 0.590 202 D N 2.441 122.830 120.400 -0.018 0.000 2.183 202 D HA -0.058 4.583 4.640 0.001 0.000 0.203 202 D C 2.046 178.304 176.300 -0.069 0.000 0.969 202 D CA 1.373 55.351 54.000 -0.038 0.000 0.842 202 D CB 0.003 40.772 40.800 -0.051 0.000 0.957 202 D HN 0.730 nan 8.370 nan 0.000 0.484 203 T N 0.717 115.197 114.554 -0.123 0.000 2.777 203 T HA -0.089 4.262 4.350 0.001 0.000 0.266 203 T C 2.320 176.959 174.700 -0.102 0.000 1.040 203 T CA 0.652 62.599 62.100 -0.255 0.000 1.141 203 T CB -0.294 68.242 68.868 -0.553 0.000 0.868 203 T HN -0.036 nan 8.240 nan 0.000 0.444 204 V N 1.890 121.834 119.914 0.049 0.000 2.282 204 V HA -0.263 3.857 4.120 0.001 0.000 0.249 204 V C 2.635 178.789 176.094 0.100 0.000 1.057 204 V CA 1.789 64.183 62.300 0.157 0.000 1.032 204 V CB -0.636 31.284 31.823 0.161 0.000 0.645 204 V HN 0.430 nan 8.190 nan 0.000 0.447 205 R N -0.461 120.071 120.500 0.053 0.000 2.091 205 R HA -0.142 4.199 4.340 0.001 0.000 0.238 205 R C 2.204 178.535 176.300 0.051 0.000 1.136 205 R CA 1.625 57.752 56.100 0.045 0.000 0.959 205 R CB -0.657 29.656 30.300 0.023 0.000 0.856 205 R HN 0.433 nan 8.270 nan 0.000 0.437 206 V N 1.361 121.289 119.914 0.025 0.000 2.379 206 V HA -0.182 3.938 4.120 0.001 0.000 0.245 206 V C 2.126 178.271 176.094 0.086 0.000 1.044 206 V CA 1.521 63.836 62.300 0.025 0.000 1.036 206 V CB -0.291 31.505 31.823 -0.046 0.000 0.664 206 V HN 0.180 nan 8.190 nan 0.000 0.453 207 K N 0.746 121.207 120.400 0.101 0.000 2.097 207 K HA 0.021 4.341 4.320 0.001 0.000 0.205 207 K C 2.281 179.021 176.600 0.233 0.000 1.050 207 K CA 1.496 57.911 56.287 0.213 0.000 0.938 207 K CB -0.977 31.687 32.500 0.272 0.000 0.718 207 K HN 0.443 nan 8.250 nan 0.000 0.442 208 A N 1.542 124.460 122.820 0.163 0.000 1.908 208 A HA -0.162 4.159 4.320 0.001 0.000 0.218 208 A C 2.216 179.859 177.584 0.099 0.000 1.181 208 A CA 1.445 53.554 52.037 0.119 0.000 0.627 208 A CB -0.629 18.428 19.000 0.095 0.000 0.818 208 A HN 0.231 nan 8.150 nan 0.000 0.445 209 L N -1.371 119.917 121.223 0.109 0.000 2.046 209 L HA -0.110 4.231 4.340 0.001 0.000 0.208 209 L C 2.162 179.101 176.870 0.115 0.000 1.077 209 L CA 2.298 57.196 54.840 0.097 0.000 0.747 209 L CB -0.860 41.258 42.059 0.098 0.000 0.896 209 L HN 0.436 nan 8.230 nan 0.000 0.432 210 F N 0.675 120.639 119.950 0.023 0.000 2.069 210 F HA -0.202 4.326 4.527 0.001 0.000 0.298 210 F C 2.319 178.128 175.800 0.016 0.000 1.113 210 F CA 1.798 59.811 58.000 0.021 0.000 1.214 210 F CB -1.001 38.014 39.000 0.025 0.000 0.978 210 F HN 0.144 nan 8.300 nan 0.000 0.474 211 A N 0.692 123.391 122.820 -0.201 0.000 1.908 211 A HA -0.166 4.154 4.320 0.001 0.000 0.218 211 A C 2.379 179.820 177.584 -0.238 0.000 1.181 211 A CA 2.033 53.883 52.037 -0.312 0.000 0.627 211 A CB -1.319 17.627 19.000 -0.090 0.000 0.818 211 A HN 0.536 nan 8.150 nan 0.000 0.445 212 I N -0.764 119.731 120.570 -0.126 0.000 2.226 212 I HA -0.224 3.947 4.170 0.001 0.000 0.245 212 I C 2.843 178.843 176.117 -0.196 0.000 1.100 212 I CA 1.529 62.762 61.300 -0.112 0.000 1.374 212 I CB -0.175 37.810 38.000 -0.026 0.000 1.057 212 I HN 0.415 nan 8.210 nan 0.000 0.413 213 S N -0.174 115.415 115.700 -0.184 0.000 2.382 213 S HA -0.220 4.250 4.470 0.001 0.000 0.228 213 S C 2.188 176.668 174.600 -0.200 0.000 1.027 213 S CA 1.638 59.729 58.200 -0.182 0.000 0.991 213 S CB -0.402 62.754 63.200 -0.073 0.000 0.823 213 S HN 0.544 nan 8.310 nan 0.000 0.469 214 C N 0.797 119.927 119.300 -0.284 0.000 2.432 214 C HA 0.164 4.624 4.460 0.001 0.000 0.280 214 C C 2.279 177.163 174.990 -0.177 0.000 1.353 214 C CA 0.384 59.243 59.018 -0.264 0.000 1.766 214 C CB -1.392 26.099 27.740 -0.416 0.000 1.924 214 C HN 0.578 nan 8.230 nan 0.000 0.509 215 L N -0.717 120.403 121.223 -0.172 0.000 2.529 215 L HA 0.101 4.441 4.340 0.001 0.000 0.223 215 L C 1.986 178.776 176.870 -0.133 0.000 1.113 215 L CA 0.541 55.305 54.840 -0.127 0.000 0.861 215 L CB -0.108 41.888 42.059 -0.104 0.000 1.012 215 L HN 0.131 nan 8.230 nan 0.000 0.461 216 V N -1.229 118.571 119.914 -0.190 0.000 3.572 216 V HA 0.085 4.205 4.120 0.001 0.000 0.260 216 V C 2.267 178.246 176.094 -0.192 0.000 1.324 216 V CA 0.410 62.557 62.300 -0.254 0.000 1.068 216 V CB 0.345 31.869 31.823 -0.499 0.000 0.837 216 V HN 0.261 nan 8.190 nan 0.000 0.450 217 R N 0.616 121.040 120.500 -0.126 0.000 2.055 217 R HA 0.005 4.346 4.340 0.001 0.000 0.228 217 R C 1.169 177.520 176.300 0.085 0.000 1.143 217 R CA 1.087 57.169 56.100 -0.030 0.000 0.945 217 R CB 0.007 30.275 30.300 -0.053 0.000 0.841 217 R HN 0.376 nan 8.270 nan 0.000 0.429 218 E N 0.825 121.043 120.200 0.030 0.000 2.411 218 E HA 0.037 4.387 4.350 0.001 0.000 0.204 218 E C -0.593 176.036 176.600 0.048 0.000 1.059 218 E CA 0.046 56.473 56.400 0.045 0.000 1.112 218 E CB 0.892 30.598 29.700 0.009 0.000 1.168 218 E HN 0.056 nan 8.360 nan 0.000 0.445 219 Q N 0.115 119.945 119.800 0.051 0.000 2.650 219 Q HA 0.219 4.559 4.340 0.001 0.000 0.239 219 Q C 0.285 176.286 176.000 0.002 0.000 0.893 219 Q CA 0.087 55.898 55.803 0.013 0.000 0.755 219 Q CB 0.774 29.497 28.738 -0.025 0.000 1.349 219 Q HN 0.110 nan 8.270 nan 0.000 0.461 220 E N 2.103 122.326 120.200 0.038 0.000 2.107 220 E HA -0.039 4.312 4.350 0.001 0.000 0.191 220 E C 1.481 178.085 176.600 0.007 0.000 0.982 220 E CA 1.490 57.910 56.400 0.033 0.000 0.809 220 E CB -0.379 29.371 29.700 0.083 0.000 0.756 220 E HN 0.777 nan 8.360 nan 0.000 0.459 221 A N 0.743 123.568 122.820 0.009 0.000 1.969 221 A HA 0.260 4.581 4.320 0.001 0.000 0.218 221 A C 2.788 180.369 177.584 -0.006 0.000 1.169 221 A CA 1.762 53.803 52.037 0.007 0.000 0.635 221 A CB -0.748 18.257 19.000 0.008 0.000 0.810 221 A HN 0.596 nan 8.150 nan 0.000 0.445 222 G N -0.268 108.517 108.800 -0.025 0.000 2.394 222 G HA2 -0.076 3.884 3.960 0.001 0.000 0.215 222 G HA3 -0.076 3.884 3.960 0.001 0.000 0.215 222 G C 1.467 176.342 174.900 -0.042 0.000 1.165 222 G CA 1.077 46.156 45.100 -0.036 0.000 0.784 222 G HN 0.449 nan 8.290 nan 0.000 0.535 223 L N 0.533 121.697 121.223 -0.099 0.000 2.046 223 L HA 0.105 4.445 4.340 0.001 0.000 0.208 223 L C 2.715 179.567 176.870 -0.030 0.000 1.077 223 L CA 1.329 56.088 54.840 -0.135 0.000 0.747 223 L CB -0.427 41.449 42.059 -0.305 0.000 0.896 223 L HN 0.201 nan 8.230 nan 0.000 0.432 224 L N -0.941 120.275 121.223 -0.011 0.000 2.012 224 L HA -0.270 4.071 4.340 0.001 0.000 0.210 224 L C 2.688 179.570 176.870 0.020 0.000 1.073 224 L CA 1.819 56.669 54.840 0.016 0.000 0.748 224 L CB -0.690 41.396 42.059 0.046 0.000 0.891 224 L HN 0.434 nan 8.230 nan 0.000 0.431 225 Q N -0.468 119.346 119.800 0.024 0.000 2.124 225 Q HA -0.257 4.084 4.340 0.001 0.000 0.202 225 Q C 2.225 178.246 176.000 0.035 0.000 0.977 225 Q CA 1.795 57.611 55.803 0.022 0.000 0.850 225 Q CB -0.136 28.612 28.738 0.017 0.000 0.901 225 Q HN 0.416 nan 8.270 nan 0.000 0.429 226 F N 0.612 120.490 119.950 -0.121 0.000 2.095 226 F HA -0.270 4.257 4.527 0.001 0.000 0.298 226 F C 1.847 177.557 175.800 -0.150 0.000 1.104 226 F CA 1.363 59.262 58.000 -0.170 0.000 1.232 226 F CB -0.356 38.489 39.000 -0.257 0.000 0.987 226 F HN 0.170 nan 8.300 nan 0.000 0.475 227 L N 1.336 122.565 121.223 0.009 0.000 2.017 227 L HA -0.123 4.218 4.340 0.001 0.000 0.208 227 L C 2.851 179.684 176.870 -0.061 0.000 1.073 227 L CA 2.711 57.548 54.840 -0.006 0.000 0.745 227 L CB -1.332 40.733 42.059 0.010 0.000 0.894 227 L HN 0.169 nan 8.230 nan 0.000 0.432 228 R N -0.238 120.236 120.500 -0.043 0.000 2.120 228 R HA -0.037 4.303 4.340 0.001 0.000 0.234 228 R C 2.030 178.288 176.300 -0.070 0.000 1.123 228 R CA 1.927 58.003 56.100 -0.041 0.000 0.975 228 R CB -1.791 28.497 30.300 -0.020 0.000 0.866 228 R HN 0.571 nan 8.270 nan 0.000 0.446 229 L N 0.082 121.238 121.223 -0.111 0.000 2.627 229 L HA 0.111 4.451 4.340 0.001 0.000 0.233 229 L C 0.218 176.973 176.870 -0.191 0.000 1.144 229 L CA 0.404 55.165 54.840 -0.132 0.000 0.892 229 L CB -0.012 41.969 42.059 -0.129 0.000 1.039 229 L HN 0.426 nan 8.230 nan 0.000 0.442 230 D N -0.328 119.945 120.400 -0.212 0.000 2.907 230 D HA -0.168 4.473 4.640 0.001 0.000 0.226 230 D C 1.369 177.446 176.300 -0.373 0.000 1.141 230 D CA 0.773 54.649 54.000 -0.206 0.000 0.779 230 D CB -0.902 39.827 40.800 -0.118 0.000 1.095 230 D HN 0.411 nan 8.370 nan 0.000 0.430 231 G N -0.813 107.511 108.800 -0.792 0.000 2.422 231 G HA2 -0.185 3.775 3.960 0.001 0.000 0.218 231 G HA3 -0.185 3.775 3.960 0.001 0.000 0.218 231 G C 1.395 175.710 174.900 -0.976 0.000 1.140 231 G CA 0.732 45.013 45.100 -1.365 0.000 0.775 231 G HN 0.396 nan 8.290 nan 0.000 0.545 232 F N 1.929 121.555 119.950 -0.540 0.000 2.171 232 F HA -0.058 4.469 4.527 0.001 0.000 0.300 232 F C 3.002 178.753 175.800 -0.081 0.000 1.090 232 F CA 1.440 59.371 58.000 -0.113 0.000 1.293 232 F CB -0.222 38.759 39.000 -0.032 0.000 1.013 232 F HN 0.076 nan 8.300 nan 0.000 0.486 233 S N -0.428 115.289 115.700 0.029 0.000 2.402 233 S HA -0.113 4.357 4.470 0.001 0.000 0.229 233 S C 2.298 176.893 174.600 -0.009 0.000 1.021 233 S CA 1.025 59.234 58.200 0.015 0.000 0.974 233 S CB -0.498 62.695 63.200 -0.012 0.000 0.800 233 S HN 0.149 nan 8.310 nan 0.000 0.484 234 V N 1.568 121.440 119.914 -0.070 0.000 2.358 234 V HA -0.026 4.094 4.120 0.001 0.000 0.246 234 V C 1.394 177.493 176.094 0.009 0.000 1.047 234 V CA 0.817 63.089 62.300 -0.047 0.000 1.035 234 V CB -0.577 31.190 31.823 -0.093 0.000 0.658 234 V HN 0.302 nan 8.190 nan 0.000 0.452 241 Q N 1.072 120.845 119.800 -0.045 0.000 2.614 241 Q HA 0.021 4.362 4.340 0.001 0.000 0.244 241 Q C 0.605 176.546 176.000 -0.098 0.000 1.097 241 Q CA 1.576 57.346 55.803 -0.055 0.000 0.986 241 Q CB 0.751 29.467 28.738 -0.037 0.000 1.308 241 Q HN 0.347 nan 8.270 nan 0.000 0.546 242 Q N 1.194 120.948 119.800 -0.077 0.000 2.391 242 Q HA 0.232 4.573 4.340 0.001 0.000 0.211 242 Q C 0.683 176.628 176.000 -0.092 0.000 0.908 242 Q CA 0.862 56.615 55.803 -0.083 0.000 0.920 242 Q CB 0.165 28.872 28.738 -0.051 0.000 1.056 242 Q HN 0.465 nan 8.270 nan 0.000 0.523 243 V N 2.289 122.153 119.914 -0.083 0.000 2.455 243 V HA 0.028 4.149 4.120 0.001 0.000 0.273 243 V C 1.076 177.110 176.094 -0.099 0.000 1.045 243 V CA -0.114 62.140 62.300 -0.077 0.000 0.976 243 V CB 1.277 33.065 31.823 -0.059 0.000 0.993 243 V HN 0.615 nan 8.190 nan 0.000 0.475 244 Q N 3.509 123.253 119.800 -0.093 0.000 2.187 244 Q HA -0.145 4.195 4.340 0.001 0.000 0.199 244 Q C 2.062 178.028 176.000 -0.057 0.000 0.957 244 Q CA 1.298 57.039 55.803 -0.103 0.000 0.857 244 Q CB 0.210 28.905 28.738 -0.072 0.000 0.929 244 Q HN 0.920 nan 8.270 nan 0.000 0.453 245 K N 0.107 120.479 120.400 -0.046 0.000 2.063 245 K HA -0.179 4.142 4.320 0.001 0.000 0.208 245 K C 1.922 178.509 176.600 -0.021 0.000 1.048 245 K CA 1.271 57.538 56.287 -0.034 0.000 0.928 245 K CB -0.393 32.076 32.500 -0.052 0.000 0.713 245 K HN 0.027 nan 8.250 nan 0.000 0.442 246 L N 2.146 123.350 121.223 -0.032 0.000 2.072 246 L HA -0.059 4.281 4.340 0.001 0.000 0.205 246 L C 2.352 179.225 176.870 0.005 0.000 1.079 246 L CA 1.681 56.514 54.840 -0.012 0.000 0.752 246 L CB -0.414 41.631 42.059 -0.023 0.000 0.906 246 L HN 0.355 nan 8.230 nan 0.000 0.436 247 K N -1.559 118.810 120.400 -0.053 0.000 2.155 247 K HA -0.062 4.258 4.320 0.001 0.000 0.203 247 K C 1.716 178.414 176.600 0.162 0.000 1.052 247 K CA 1.652 57.897 56.287 -0.071 0.000 0.948 247 K CB -0.769 31.458 32.500 -0.454 0.000 0.728 247 K HN 0.238 nan 8.250 nan 0.000 0.448 248 V N 1.931 121.942 119.914 0.162 0.000 2.358 248 V HA -0.188 3.933 4.120 0.001 0.000 0.246 248 V C 2.282 178.482 176.094 0.177 0.000 1.047 248 V CA 1.866 64.348 62.300 0.303 0.000 1.035 248 V CB -0.413 31.537 31.823 0.212 0.000 0.658 248 V HN 0.346 nan 8.190 nan 0.000 0.452 249 K N -0.005 120.457 120.400 0.102 0.000 2.057 249 K HA -0.113 4.208 4.320 0.001 0.000 0.206 249 K C 2.397 179.086 176.600 0.148 0.000 1.050 249 K CA 1.658 58.002 56.287 0.096 0.000 0.935 249 K CB -0.279 32.259 32.500 0.064 0.000 0.715 249 K HN 0.385 nan 8.250 nan 0.000 0.439 250 S N 0.751 116.535 115.700 0.141 0.000 2.355 250 S HA -0.140 4.330 4.470 0.001 0.000 0.222 250 S C 2.131 176.826 174.600 0.158 0.000 1.031 250 S CA 1.201 59.486 58.200 0.141 0.000 0.993 250 S CB -0.265 63.018 63.200 0.139 0.000 0.859 250 S HN 0.432 nan 8.310 nan 0.000 0.453 251 A N 1.034 123.985 122.820 0.218 0.000 1.902 251 A HA -0.071 4.249 4.320 0.001 0.000 0.217 251 A C 1.894 179.529 177.584 0.085 0.000 1.181 251 A CA 1.351 53.499 52.037 0.185 0.000 0.623 251 A CB -0.860 18.294 19.000 0.257 0.000 0.818 251 A HN 0.466 nan 8.150 nan 0.000 0.443 252 F N 0.140 119.966 119.950 -0.206 0.000 2.134 252 F HA -0.142 4.386 4.527 0.001 0.000 0.299 252 F C 1.843 177.567 175.800 -0.126 0.000 1.097 252 F CA 1.637 59.426 58.000 -0.351 0.000 1.264 252 F CB -0.271 38.483 39.000 -0.410 0.000 1.001 252 F HN 0.226 nan 8.300 nan 0.000 0.479 253 L N -0.086 121.127 121.223 -0.017 0.000 2.027 253 L HA -0.103 4.238 4.340 0.001 0.000 0.206 253 L C 2.215 179.028 176.870 -0.094 0.000 1.074 253 L CA 1.630 56.410 54.840 -0.100 0.000 0.745 253 L CB -1.291 40.752 42.059 -0.027 0.000 0.898 253 L HN 0.274 nan 8.230 nan 0.000 0.433 254 L N -0.260 120.968 121.223 0.008 0.000 2.042 254 L HA -0.265 4.076 4.340 0.001 0.000 0.210 254 L C 2.590 179.466 176.870 0.009 0.000 1.076 254 L CA 2.295 57.192 54.840 0.095 0.000 0.749 254 L CB -0.877 41.272 42.059 0.150 0.000 0.893 254 L HN 0.599 nan 8.230 nan 0.000 0.432 255 Q N -0.771 118.984 119.800 -0.075 0.000 2.030 255 Q HA -0.246 4.094 4.340 0.001 0.000 0.204 255 Q C 2.000 177.902 176.000 -0.163 0.000 0.986 255 Q CA 2.012 57.742 55.803 -0.122 0.000 0.843 255 Q CB -0.120 28.546 28.738 -0.120 0.000 0.904 255 Q HN 0.616 nan 8.270 nan 0.000 0.420 256 N N 0.521 119.053 118.700 -0.279 0.000 2.069 256 N HA -0.174 4.566 4.740 0.001 0.000 0.191 256 N C 1.920 177.370 175.510 -0.100 0.000 1.031 256 N CA 1.272 54.168 53.050 -0.257 0.000 0.852 256 N CB -0.402 37.852 38.487 -0.390 0.000 1.018 256 N HN 0.302 nan 8.380 nan 0.000 0.423 257 L N 0.655 121.860 121.223 -0.029 0.000 2.083 257 L HA -0.107 4.234 4.340 0.001 0.000 0.209 257 L C 2.241 179.203 176.870 0.154 0.000 1.083 257 L CA 0.727 55.645 54.840 0.131 0.000 0.752 257 L CB -0.392 41.774 42.059 0.179 0.000 0.899 257 L HN 0.123 nan 8.230 nan 0.000 0.433 258 L N -1.194 120.063 121.223 0.056 0.000 2.141 258 L HA -0.151 4.189 4.340 0.001 0.000 0.209 258 L C 2.401 179.245 176.870 -0.044 0.000 1.094 258 L CA 0.527 55.365 54.840 -0.003 0.000 0.763 258 L CB -0.290 41.736 42.059 -0.056 0.000 0.908 258 L HN 0.059 nan 8.230 nan 0.000 0.437 259 V N -0.253 119.624 119.914 -0.062 0.000 2.323 259 V HA -0.131 3.989 4.120 0.001 0.000 0.244 259 V C 2.461 178.488 176.094 -0.112 0.000 1.041 259 V CA 1.967 64.218 62.300 -0.080 0.000 1.025 259 V CB -0.989 30.786 31.823 -0.079 0.000 0.656 259 V HN 0.526 nan 8.190 nan 0.000 0.451 260 G N -1.389 107.320 108.800 -0.152 0.000 2.572 260 G HA2 -0.087 3.874 3.960 0.001 0.000 0.216 260 G HA3 -0.087 3.874 3.960 0.001 0.000 0.216 260 G C 0.710 175.255 174.900 -0.592 0.000 1.133 260 G CA 0.248 45.139 45.100 -0.348 0.000 0.791 260 G HN 0.621 nan 8.290 nan 0.000 0.538 261 H N -0.061 118.999 119.070 -0.016 0.000 2.439 261 H HA 0.172 4.729 4.556 0.001 0.000 0.228 261 H C -1.778 173.509 175.328 -0.068 0.000 1.423 261 H CA -1.183 54.862 56.048 -0.005 0.000 1.386 261 H CB 1.728 31.574 29.762 0.139 0.000 1.641 261 H HN 0.193 nan 8.280 nan 0.000 0.508 262 P HA -0.141 nan 4.420 nan 0.000 0.222 262 P C 0.767 177.951 177.300 -0.194 0.000 1.147 262 P CA 0.926 63.943 63.100 -0.138 0.000 0.790 262 P CB 0.498 32.124 31.700 -0.124 0.000 0.780 263 E N -0.799 119.280 120.200 -0.202 0.000 2.265 263 E HA -0.179 4.171 4.350 0.001 0.000 0.196 263 E C 1.596 178.000 176.600 -0.326 0.000 0.996 263 E CA 1.024 57.255 56.400 -0.282 0.000 0.832 263 E CB -1.007 28.461 29.700 -0.387 0.000 0.756 263 E HN 0.504 nan 8.360 nan 0.000 0.491 264 H N 0.013 119.033 119.070 -0.084 0.000 2.539 264 H HA 0.232 4.788 4.556 0.001 0.000 0.269 264 H C 1.139 176.331 175.328 -0.226 0.000 0.980 264 H CA 0.274 56.250 56.048 -0.119 0.000 1.152 264 H CB 0.331 30.041 29.762 -0.086 0.000 1.407 264 H HN 0.146 nan 8.280 nan 0.000 0.564 265 K N 0.337 120.571 120.400 -0.277 0.000 2.057 265 K HA -0.077 4.244 4.320 0.001 0.000 0.207 265 K C 2.321 178.750 176.600 -0.284 0.000 1.049 265 K CA 1.023 57.018 56.287 -0.488 0.000 0.931 265 K CB -0.040 31.785 32.500 -1.125 0.000 0.714 265 K HN 0.227 nan 8.250 nan 0.000 0.440 266 G N 0.632 109.388 108.800 -0.072 0.000 2.446 266 G HA2 -0.271 3.689 3.960 0.001 0.000 0.217 266 G HA3 -0.271 3.689 3.960 0.001 0.000 0.217 266 G C 1.482 176.455 174.900 0.121 0.000 1.168 266 G CA 1.488 46.761 45.100 0.287 0.000 0.771 266 G HN 0.235 nan 8.290 nan 0.000 0.551 267 T N 1.169 115.753 114.554 0.050 0.000 2.777 267 T HA -0.051 4.299 4.350 0.001 0.000 0.266 267 T C 2.303 176.975 174.700 -0.047 0.000 1.040 267 T CA 0.834 62.942 62.100 0.013 0.000 1.141 267 T CB -0.140 68.741 68.868 0.021 0.000 0.868 267 T HN 0.027 nan 8.240 nan 0.000 0.444 268 L N 0.731 121.882 121.223 -0.121 0.000 2.093 268 L HA 0.026 4.367 4.340 0.001 0.000 0.208 268 L C 2.731 179.561 176.870 -0.066 0.000 1.085 268 L CA 0.959 55.693 54.840 -0.176 0.000 0.755 268 L CB -1.270 40.603 42.059 -0.309 0.000 0.904 268 L HN 0.369 nan 8.230 nan 0.000 0.435 269 C N -1.290 118.009 119.300 -0.002 0.000 2.429 269 C HA -0.076 4.384 4.460 0.001 0.000 0.277 269 C C 1.954 176.969 174.990 0.041 0.000 1.262 269 C CA 0.039 59.092 59.018 0.059 0.000 1.733 269 C CB -0.726 27.119 27.740 0.176 0.000 2.010 269 C HN 0.419 nan 8.230 nan 0.000 0.483 275 Q N 0.706 120.522 119.800 0.027 0.000 2.050 275 Q HA -0.173 4.168 4.340 0.001 0.000 0.202 275 Q C 2.163 178.181 176.000 0.029 0.000 0.980 275 Q CA 2.207 58.028 55.803 0.030 0.000 0.840 275 Q CB -0.160 28.594 28.738 0.027 0.000 0.898 275 Q HN 0.595 nan 8.270 nan 0.000 0.424 276 Q N 0.072 119.887 119.800 0.026 0.000 2.084 276 Q HA -0.103 4.237 4.340 0.001 0.000 0.202 276 Q C 2.220 178.238 176.000 0.030 0.000 0.978 276 Q CA 1.121 56.943 55.803 0.031 0.000 0.844 276 Q CB -0.194 28.565 28.738 0.035 0.000 0.898 276 Q HN 0.429 nan 8.270 nan 0.000 0.426 277 L N -0.181 121.052 121.223 0.017 0.000 2.072 277 L HA -0.126 4.215 4.340 0.001 0.000 0.205 277 L C 2.450 179.314 176.870 -0.009 0.000 1.079 277 L CA 0.566 55.403 54.840 -0.005 0.000 0.752 277 L CB -0.453 41.594 42.059 -0.021 0.000 0.906 277 L HN 0.004 nan 8.230 nan 0.000 0.436 278 V N 0.226 120.149 119.914 0.015 0.000 2.407 278 V HA -0.295 3.825 4.120 0.001 0.000 0.248 278 V C 2.755 178.870 176.094 0.035 0.000 1.055 278 V CA 1.745 64.063 62.300 0.031 0.000 1.049 278 V CB -0.875 30.977 31.823 0.048 0.000 0.662 278 V HN 0.483 nan 8.190 nan 0.000 0.455 279 A N -0.247 122.594 122.820 0.035 0.000 1.933 279 A HA -0.152 4.168 4.320 0.001 0.000 0.218 279 A C 2.202 179.815 177.584 0.048 0.000 1.175 279 A CA 1.694 53.757 52.037 0.043 0.000 0.628 279 A CB -0.474 18.552 19.000 0.042 0.000 0.814 279 A HN 0.524 nan 8.150 nan 0.000 0.444 280 L N -0.477 120.765 121.223 0.030 0.000 2.093 280 L HA -0.136 4.204 4.340 0.001 0.000 0.208 280 L C 2.384 179.201 176.870 -0.087 0.000 1.085 280 L CA 0.891 55.742 54.840 0.019 0.000 0.755 280 L CB -0.560 41.504 42.059 0.008 0.000 0.904 280 L HN 0.235 nan 8.230 nan 0.000 0.435 281 V N -0.010 119.862 119.914 -0.070 0.000 2.688 281 V HA -0.258 3.862 4.120 0.001 0.000 0.256 281 V C 2.330 178.564 176.094 0.234 0.000 1.084 281 V CA 1.611 63.941 62.300 0.050 0.000 1.103 281 V CB -0.823 31.052 31.823 0.087 0.000 0.688 281 V HN 0.465 nan 8.190 nan 0.000 0.480 282 R N 0.295 120.889 120.500 0.157 0.000 2.276 282 R HA 0.054 4.395 4.340 0.001 0.000 0.196 282 R C 1.307 177.715 176.300 0.180 0.000 0.961 282 R CA 0.640 56.834 56.100 0.156 0.000 1.024 282 R CB -0.277 30.079 30.300 0.094 0.000 0.940 282 R HN 0.709 nan 8.270 nan 0.000 0.480 283 T N -0.843 113.842 114.554 0.217 0.000 2.732 283 T HA 0.199 4.549 4.350 0.001 0.000 0.287 283 T C 0.527 175.394 174.700 0.278 0.000 0.993 283 T CA -0.454 61.772 62.100 0.210 0.000 0.966 283 T CB 0.521 69.504 68.868 0.192 0.000 1.047 283 T HN 0.241 nan 8.240 nan 0.000 0.527 284 E N 0.099 120.418 120.200 0.199 0.000 2.493 284 E HA 0.093 4.443 4.350 0.001 0.000 0.255 284 E C 0.070 176.769 176.600 0.165 0.000 0.999 284 E CA -0.048 56.441 56.400 0.148 0.000 0.934 284 E CB -0.862 28.893 29.700 0.090 0.000 0.940 284 E HN 0.894 nan 8.360 nan 0.000 0.473 285 H N 1.552 120.537 119.070 -0.141 0.000 3.064 285 H HA 0.346 4.903 4.556 0.000 0.000 0.329 285 H C 0.526 175.717 175.328 -0.229 0.000 1.020 285 H CA 1.449 57.198 56.048 -0.498 0.000 1.402 285 H CB 0.390 29.861 29.762 -0.486 0.000 1.379 285 H HN 0.845 nan 8.280 nan 0.000 0.594 286 S N 2.806 118.000 115.700 -0.844 0.000 2.655 286 S HA 0.246 4.717 4.470 0.001 0.000 0.266 286 S C -2.460 171.951 174.600 -0.314 0.000 1.149 286 S CA -0.823 57.123 58.200 -0.424 0.000 0.818 286 S CB 1.161 64.335 63.200 -0.044 0.000 1.130 286 S HN 0.388 nan 8.310 nan 0.000 0.476 287 P HA 0.025 nan 4.420 nan 0.000 0.219 287 P C 1.382 178.738 177.300 0.094 0.000 1.146 287 P CA 0.773 63.891 63.100 0.029 0.000 0.808 287 P CB -0.210 31.548 31.700 0.096 0.000 0.779 288 F N 0.833 120.810 119.950 0.045 0.000 2.082 288 F HA -0.315 4.212 4.527 0.000 0.000 0.298 288 F C 1.968 177.817 175.800 0.082 0.000 1.091 288 F CA 1.896 59.962 58.000 0.111 0.000 1.230 288 F CB -1.157 37.895 39.000 0.087 0.000 0.983 288 F HN 0.042 nan 8.300 nan 0.000 0.485 289 H N -0.197 118.716 119.070 -0.262 0.000 2.422 289 H HA -0.146 4.411 4.556 0.001 0.000 0.298 289 H C 2.274 177.480 175.328 -0.204 0.000 1.098 289 H CA 1.617 57.488 56.048 -0.294 0.000 1.315 289 H CB -0.528 29.174 29.762 -0.099 0.000 1.382 289 H HN 0.525 nan 8.280 nan 0.000 0.523 290 E N 0.096 120.264 120.200 -0.053 0.000 2.070 290 E HA -0.262 4.088 4.350 0.001 0.000 0.197 290 E C 1.557 178.111 176.600 -0.076 0.000 1.004 290 E CA 1.418 57.806 56.400 -0.020 0.000 0.805 290 E CB 0.027 29.654 29.700 -0.122 0.000 0.744 290 E HN 0.663 nan 8.360 nan 0.000 0.451 291 H N -0.376 118.705 119.070 0.019 0.000 2.395 291 H HA -0.055 4.501 4.556 0.001 0.000 0.299 291 H C 2.450 177.665 175.328 -0.189 0.000 1.070 291 H CA 1.210 57.234 56.048 -0.040 0.000 1.356 291 H CB -0.339 29.456 29.762 0.055 0.000 1.401 291 H HN 0.111 nan 8.280 nan 0.000 0.524 292 V N 1.599 121.384 119.914 -0.216 0.000 2.287 292 V HA -0.241 3.879 4.120 0.001 0.000 0.248 292 V C 2.752 178.734 176.094 -0.187 0.000 1.053 292 V CA 1.553 63.686 62.300 -0.278 0.000 1.027 292 V CB -0.602 30.919 31.823 -0.503 0.000 0.646 292 V HN 0.256 nan 8.190 nan 0.000 0.447 293 L N -0.006 121.123 121.223 -0.156 0.000 2.179 293 L HA 0.047 4.387 4.340 0.001 0.000 0.208 293 L C 2.624 179.285 176.870 -0.348 0.000 1.096 293 L CA 1.286 56.062 54.840 -0.108 0.000 0.779 293 L CB -1.071 41.030 42.059 0.070 0.000 0.922 293 L HN 0.458 nan 8.230 nan 0.000 0.443 294 G N -0.008 108.383 108.800 -0.682 0.000 2.422 294 G HA2 -0.222 3.738 3.960 0.001 0.000 0.218 294 G HA3 -0.222 3.738 3.960 0.001 0.000 0.218 294 G C 1.784 176.332 174.900 -0.586 0.000 1.146 294 G CA 0.830 45.129 45.100 -1.336 0.000 0.769 294 G HN 0.439 nan 8.290 nan 0.000 0.547 295 A N 0.346 122.976 122.820 -0.317 0.000 1.873 295 A HA 0.107 4.428 4.320 0.001 0.000 0.215 295 A C 2.335 179.828 177.584 -0.153 0.000 1.186 295 A CA 1.448 53.375 52.037 -0.184 0.000 0.616 295 A CB -0.473 18.463 19.000 -0.107 0.000 0.823 295 A HN 0.321 nan 8.150 nan 0.000 0.442 296 L N -0.220 120.920 121.223 -0.138 0.000 2.012 296 L HA -0.211 4.129 4.340 0.001 0.000 0.210 296 L C 2.659 179.487 176.870 -0.071 0.000 1.073 296 L CA 1.798 56.591 54.840 -0.077 0.000 0.748 296 L CB -0.934 41.100 42.059 -0.042 0.000 0.891 296 L HN 0.522 nan 8.230 nan 0.000 0.431 297 C N -1.433 117.798 119.300 -0.116 0.000 2.385 297 C HA -0.229 4.232 4.460 0.001 0.000 0.275 297 C C 2.975 177.932 174.990 -0.055 0.000 1.207 297 C CA 1.414 60.394 59.018 -0.064 0.000 1.760 297 C CB -1.079 26.611 27.740 -0.083 0.000 2.051 297 C HN 0.625 nan 8.230 nan 0.000 0.467 298 S N 0.524 116.162 115.700 -0.104 0.000 2.383 298 S HA -0.124 4.346 4.470 0.001 0.000 0.229 298 S C 1.591 176.141 174.600 -0.083 0.000 1.030 298 S CA 1.276 59.423 58.200 -0.088 0.000 1.002 298 S CB -0.358 62.775 63.200 -0.112 0.000 0.829 298 S HN 0.587 nan 8.310 nan 0.000 0.467 299 L N 1.346 122.524 121.223 -0.075 0.000 2.376 299 L HA 0.009 4.350 4.340 0.001 0.000 0.219 299 L C 2.072 178.993 176.870 0.084 0.000 1.133 299 L CA 0.583 55.390 54.840 -0.055 0.000 0.816 299 L CB -0.307 41.732 42.059 -0.034 0.000 0.933 299 L HN 0.343 nan 8.230 nan 0.000 0.449 300 V N -6.031 113.922 119.914 0.065 0.000 3.565 300 V HA 0.124 4.244 4.120 0.001 0.000 0.260 300 V C 1.065 177.215 176.094 0.093 0.000 1.231 300 V CA -0.089 62.265 62.300 0.091 0.000 1.100 300 V CB -0.130 31.709 31.823 0.028 0.000 0.807 300 V HN 0.130 nan 8.190 nan 0.000 0.454 301 T N 3.096 117.690 114.554 0.066 0.000 2.769 301 T HA 0.215 4.566 4.350 0.001 0.000 0.293 301 T C 0.042 174.797 174.700 0.092 0.000 0.931 301 T CA 0.813 62.947 62.100 0.057 0.000 1.139 301 T CB -0.042 68.842 68.868 0.028 0.000 0.881 301 T HN 0.660 nan 8.240 nan 0.000 0.532 302 D N 1.522 121.975 120.400 0.088 0.000 2.772 302 D HA -0.189 4.451 4.640 0.001 0.000 0.233 302 D C -0.594 175.839 176.300 0.221 0.000 1.143 302 D CA 0.957 55.020 54.000 0.105 0.000 0.700 302 D CB -1.291 39.556 40.800 0.078 0.000 1.076 302 D HN 0.535 nan 8.370 nan 0.000 0.430 303 F N -0.902 119.030 119.950 -0.030 0.000 3.228 303 F HA 0.317 4.844 4.527 0.001 0.000 0.385 303 F C -2.240 173.538 175.800 -0.037 0.000 1.247 303 F CA -1.880 56.101 58.000 -0.032 0.000 1.211 303 F CB 1.533 40.513 39.000 -0.033 0.000 1.719 303 F HN -0.293 nan 8.300 nan 0.000 0.630 304 P HA -0.230 nan 4.420 nan 0.000 0.216 304 P C 1.636 178.737 177.300 -0.331 0.000 1.153 304 P CA 1.402 64.332 63.100 -0.282 0.000 0.858 304 P CB 0.166 31.717 31.700 -0.248 0.000 0.789 305 Q N -0.422 119.025 119.800 -0.589 0.000 2.084 305 Q HA -0.132 4.209 4.340 0.001 0.000 0.202 305 Q C 2.170 178.091 176.000 -0.131 0.000 0.978 305 Q CA 1.996 57.585 55.803 -0.357 0.000 0.844 305 Q CB -1.000 27.501 28.738 -0.395 0.000 0.898 305 Q HN 0.193 nan 8.270 nan 0.000 0.426 306 G N 0.029 108.827 108.800 -0.003 0.000 2.418 306 G HA2 -0.207 3.753 3.960 0.001 0.000 0.217 306 G HA3 -0.207 3.753 3.960 0.001 0.000 0.217 306 G C 1.413 176.332 174.900 0.032 0.000 1.158 306 G CA 0.949 46.145 45.100 0.160 0.000 0.771 306 G HN 0.298 nan 8.290 nan 0.000 0.545 307 V N 0.604 120.502 119.914 -0.027 0.000 2.358 307 V HA -0.150 3.970 4.120 0.001 0.000 0.246 307 V C 2.923 178.958 176.094 -0.098 0.000 1.047 307 V CA 1.864 64.113 62.300 -0.085 0.000 1.035 307 V CB -0.444 31.316 31.823 -0.104 0.000 0.658 307 V HN 0.314 nan 8.190 nan 0.000 0.452 308 R N -0.304 120.145 120.500 -0.085 0.000 2.081 308 R HA -0.126 4.215 4.340 0.001 0.000 0.235 308 R C 2.362 178.644 176.300 -0.030 0.000 1.131 308 R CA 1.281 57.343 56.100 -0.065 0.000 0.960 308 R CB -0.315 29.942 30.300 -0.071 0.000 0.856 308 R HN 0.502 nan 8.270 nan 0.000 0.436 309 E N 0.439 120.630 120.200 -0.015 0.000 2.077 309 E HA -0.191 4.160 4.350 0.001 0.000 0.193 309 E C 2.107 178.726 176.600 0.032 0.000 0.989 309 E CA 1.034 57.442 56.400 0.013 0.000 0.800 309 E CB -0.397 29.318 29.700 0.025 0.000 0.746 309 E HN 0.331 nan 8.360 nan 0.000 0.452 310 C N 0.433 119.745 119.300 0.021 0.000 2.422 310 C HA -0.071 4.389 4.460 0.001 0.000 0.279 310 C C 2.508 177.568 174.990 0.116 0.000 1.305 310 C CA 0.467 59.517 59.018 0.053 0.000 1.757 310 C CB -0.822 26.910 27.740 -0.014 0.000 1.962 310 C HN 0.348 nan 8.230 nan 0.000 0.499 311 R N 0.336 120.853 120.500 0.029 0.000 2.276 311 R HA 0.047 4.387 4.340 0.001 0.000 0.196 311 R C 0.372 176.758 176.300 0.143 0.000 0.961 311 R CA 0.064 56.225 56.100 0.103 0.000 1.024 311 R CB -0.057 30.226 30.300 -0.028 0.000 0.940 311 R HN 0.523 nan 8.270 nan 0.000 0.480 312 E N 1.499 121.754 120.200 0.092 0.000 2.652 312 E HA -0.072 4.278 4.350 0.001 0.000 0.255 312 E C -1.708 174.941 176.600 0.082 0.000 0.952 312 E CA -0.913 55.528 56.400 0.069 0.000 0.947 312 E CB 0.607 30.337 29.700 0.050 0.000 0.912 312 E HN 0.044 nan 8.360 nan 0.000 0.489 313 P HA -0.171 nan 4.420 nan 0.000 0.218 313 P C 1.140 178.461 177.300 0.036 0.000 1.149 313 P CA 1.201 64.332 63.100 0.052 0.000 0.817 313 P CB 0.185 31.908 31.700 0.037 0.000 0.785 314 E N -0.462 119.757 120.200 0.032 0.000 2.347 314 E HA -0.116 4.234 4.350 0.001 0.000 0.196 314 E C 1.782 178.399 176.600 0.027 0.000 1.008 314 E CA 0.327 56.741 56.400 0.024 0.000 0.852 314 E CB -0.836 28.877 29.700 0.020 0.000 0.783 314 E HN 0.062 nan 8.360 nan 0.000 0.505 315 L N 1.316 122.564 121.223 0.041 0.000 2.093 315 L HA 0.103 4.443 4.340 0.001 0.000 0.208 315 L C 1.659 178.551 176.870 0.036 0.000 1.085 315 L CA 2.102 56.970 54.840 0.047 0.000 0.755 315 L CB -0.595 41.507 42.059 0.072 0.000 0.904 315 L HN 0.425 nan 8.230 nan 0.000 0.435 316 G N -0.997 107.817 108.800 0.024 0.000 2.198 316 G HA2 -0.313 3.647 3.960 0.001 0.000 0.260 316 G HA3 -0.313 3.647 3.960 0.001 0.000 0.260 316 G C 1.127 176.009 174.900 -0.030 0.000 1.025 316 G CA 0.609 45.700 45.100 -0.014 0.000 0.769 316 G HN 0.418 nan 8.290 nan 0.000 0.507 317 L N -0.410 120.813 121.223 0.001 0.000 2.017 317 L HA -0.036 4.305 4.340 0.001 0.000 0.208 317 L C 2.657 179.442 176.870 -0.142 0.000 1.073 317 L CA 2.609 57.462 54.840 0.022 0.000 0.745 317 L CB -0.339 41.847 42.059 0.212 0.000 0.894 317 L HN 0.622 nan 8.230 nan 0.000 0.432 318 E N 0.017 119.897 120.200 -0.533 0.000 2.049 318 E HA -0.354 3.996 4.350 0.001 0.000 0.198 318 E C 1.978 178.390 176.600 -0.313 0.000 1.007 318 E CA 2.112 58.021 56.400 -0.819 0.000 0.809 318 E CB -0.069 28.854 29.700 -1.295 0.000 0.749 318 E HN 0.517 nan 8.360 nan 0.000 0.450 319 E N -0.077 119.992 120.200 -0.217 0.000 2.051 319 E HA -0.223 4.127 4.350 0.001 0.000 0.192 319 E C 2.206 178.790 176.600 -0.028 0.000 0.991 319 E CA 1.094 57.430 56.400 -0.105 0.000 0.799 319 E CB -0.166 29.477 29.700 -0.094 0.000 0.748 319 E HN 0.243 nan 8.360 nan 0.000 0.449 320 L N 0.743 121.956 121.223 -0.018 0.000 2.042 320 L HA -0.168 4.173 4.340 0.001 0.000 0.210 320 L C 2.134 179.048 176.870 0.072 0.000 1.076 320 L CA 1.620 56.491 54.840 0.052 0.000 0.749 320 L CB -0.392 41.697 42.059 0.051 0.000 0.893 320 L HN 0.276 nan 8.230 nan 0.000 0.432 321 L N -1.250 119.995 121.223 0.037 0.000 2.056 321 L HA -0.170 4.171 4.340 0.001 0.000 0.207 321 L C 2.728 179.620 176.870 0.037 0.000 1.078 321 L CA 1.140 56.011 54.840 0.051 0.000 0.749 321 L CB -0.527 41.577 42.059 0.075 0.000 0.901 321 L HN 0.208 nan 8.230 nan 0.000 0.433 322 R N -1.014 119.497 120.500 0.019 0.000 2.096 322 R HA -0.203 4.138 4.340 0.001 0.000 0.235 322 R C 2.300 178.630 176.300 0.050 0.000 1.127 322 R CA 1.437 57.552 56.100 0.024 0.000 0.968 322 R CB -0.456 29.846 30.300 0.002 0.000 0.861 322 R HN 0.376 nan 8.270 nan 0.000 0.440 323 H N 0.742 119.793 119.070 -0.033 0.000 2.363 323 H HA -0.041 4.515 4.556 0.000 0.000 0.301 323 H C 2.102 177.404 175.328 -0.043 0.000 1.074 323 H CA 1.588 57.615 56.048 -0.034 0.000 1.354 323 H CB 0.076 29.818 29.762 -0.033 0.000 1.397 323 H HN -0.129 nan 8.280 nan 0.000 0.516 324 R N 0.081 120.513 120.500 -0.112 0.000 2.081 324 R HA -0.083 4.258 4.340 0.001 0.000 0.235 324 R C 2.447 178.657 176.300 -0.149 0.000 1.131 324 R CA 1.722 57.713 56.100 -0.181 0.000 0.960 324 R CB -1.302 28.959 30.300 -0.066 0.000 0.856 324 R HN 0.460 nan 8.270 nan 0.000 0.436 325 C N 0.545 119.805 119.300 -0.067 0.000 2.413 325 C HA -0.111 4.349 4.460 0.001 0.000 0.276 325 C C 2.694 177.651 174.990 -0.055 0.000 1.248 325 C CA 1.327 60.323 59.018 -0.037 0.000 1.742 325 C CB -0.885 26.854 27.740 -0.002 0.000 2.017 325 C HN 0.663 nan 8.230 nan 0.000 0.481 326 Q N 0.218 119.971 119.800 -0.078 0.000 2.119 326 Q HA -0.202 4.139 4.340 0.001 0.000 0.201 326 Q C 2.158 178.095 176.000 -0.105 0.000 0.972 326 Q CA 1.497 57.255 55.803 -0.075 0.000 0.847 326 Q CB -0.321 28.386 28.738 -0.053 0.000 0.903 326 Q HN 0.603 nan 8.270 nan 0.000 0.433 327 L N 0.490 121.595 121.223 -0.196 0.000 2.141 327 L HA -0.072 4.268 4.340 0.001 0.000 0.209 327 L C 1.816 178.675 176.870 -0.017 0.000 1.094 327 L CA 1.582 56.318 54.840 -0.173 0.000 0.763 327 L CB -0.157 41.690 42.059 -0.353 0.000 0.908 327 L HN 0.304 nan 8.230 nan 0.000 0.437 328 L N -1.399 119.806 121.223 -0.031 0.000 2.529 328 L HA 0.056 4.397 4.340 0.001 0.000 0.223 328 L C 2.324 179.264 176.870 0.117 0.000 1.113 328 L CA 0.243 55.144 54.840 0.102 0.000 0.861 328 L CB -0.354 41.722 42.059 0.028 0.000 1.012 328 L HN 0.359 nan 8.230 nan 0.000 0.461 329 Q N 0.590 120.410 119.800 0.033 0.000 2.234 329 Q HA -0.231 4.109 4.340 0.001 0.000 0.206 329 Q C 1.450 177.445 176.000 -0.008 0.000 0.980 329 Q CA 1.514 57.322 55.803 0.008 0.000 0.869 329 Q CB 0.201 28.931 28.738 -0.013 0.000 0.912 329 Q HN 0.565 nan 8.270 nan 0.000 0.436 330 Q N -1.323 118.451 119.800 -0.043 0.000 2.217 330 Q HA 0.093 4.433 4.340 0.001 0.000 0.217 330 Q C -0.655 175.223 176.000 -0.203 0.000 0.844 330 Q CA -0.189 55.541 55.803 -0.121 0.000 0.957 330 Q CB 0.937 29.572 28.738 -0.171 0.000 1.127 330 Q HN 0.323 nan 8.270 nan 0.000 0.503 331 H N 1.222 120.319 119.070 0.046 0.000 2.908 331 H HA 0.062 4.618 4.556 -0.000 0.000 0.269 331 H C 0.517 175.822 175.328 -0.040 0.000 1.303 331 H CA 0.034 56.095 56.048 0.021 0.000 1.341 331 H CB 0.570 30.435 29.762 0.173 0.000 1.519 331 H HN 0.340 nan 8.280 nan 0.000 0.505 332 E N 3.040 123.241 120.200 0.001 0.000 2.273 332 E HA -0.179 4.172 4.350 0.001 0.000 0.198 332 E C 1.421 177.973 176.600 -0.081 0.000 1.002 332 E CA 0.809 57.192 56.400 -0.027 0.000 0.828 332 E CB 0.364 30.042 29.700 -0.037 0.000 0.747 332 E HN 0.676 nan 8.360 nan 0.000 0.491 333 E N -0.347 119.732 120.200 -0.203 0.000 2.516 333 E HA -0.186 4.165 4.350 0.001 0.000 0.199 333 E C 0.312 176.693 176.600 -0.366 0.000 1.069 333 E CA 0.734 56.943 56.400 -0.319 0.000 0.876 333 E CB -0.326 29.121 29.700 -0.421 0.000 0.843 333 E HN 0.568 nan 8.360 nan 0.000 0.530 334 Y N 0.426 120.755 120.300 0.048 0.000 2.696 334 Y HA 0.215 4.765 4.550 0.000 0.000 0.260 334 Y C 1.918 177.822 175.900 0.006 0.000 1.165 334 Y CA -0.749 57.375 58.100 0.040 0.000 1.189 334 Y CB 0.686 39.189 38.460 0.071 0.000 1.180 334 Y HN -0.103 nan 8.280 nan 0.000 0.538 335 Q N 1.042 120.893 119.800 0.086 0.000 2.135 335 Q HA -0.199 4.141 4.340 0.001 0.000 0.204 335 Q C 1.427 177.400 176.000 -0.046 0.000 0.981 335 Q CA 1.552 57.366 55.803 0.020 0.000 0.856 335 Q CB 0.083 28.812 28.738 -0.016 0.000 0.902 335 Q HN 0.689 nan 8.270 nan 0.000 0.425 336 E N 0.442 120.603 120.200 -0.065 0.000 2.028 336 E HA -0.193 4.158 4.350 0.001 0.000 0.191 336 E C 1.971 178.382 176.600 -0.315 0.000 0.988 336 E CA 0.906 57.160 56.400 -0.243 0.000 0.799 336 E CB -0.083 29.531 29.700 -0.144 0.000 0.755 336 E HN 0.398 nan 8.360 nan 0.000 0.447 337 E N 0.795 120.990 120.200 -0.008 0.000 2.070 337 E HA -0.251 4.100 4.350 0.001 0.000 0.197 337 E C 2.195 178.838 176.600 0.071 0.000 1.004 337 E CA 0.971 57.447 56.400 0.126 0.000 0.805 337 E CB -0.056 29.740 29.700 0.160 0.000 0.744 337 E HN 0.105 nan 8.360 nan 0.000 0.451 338 L N 1.565 122.808 121.223 0.033 0.000 2.013 338 L HA -0.215 4.126 4.340 0.001 0.000 0.212 338 L C 1.953 178.817 176.870 -0.010 0.000 1.073 338 L CA 2.037 56.890 54.840 0.021 0.000 0.753 338 L CB -0.420 41.655 42.059 0.026 0.000 0.890 338 L HN 0.153 nan 8.230 nan 0.000 0.432 339 E N -1.091 119.045 120.200 -0.106 0.000 2.110 339 E HA -0.219 4.131 4.350 0.001 0.000 0.193 339 E C 2.108 178.669 176.600 -0.065 0.000 0.988 339 E CA 1.579 57.897 56.400 -0.137 0.000 0.804 339 E CB -0.304 29.239 29.700 -0.262 0.000 0.745 339 E HN 0.591 nan 8.360 nan 0.000 0.458 340 F N 0.283 120.257 119.950 0.041 0.000 2.102 340 F HA -0.273 4.255 4.527 0.001 0.000 0.298 340 F C 2.648 178.475 175.800 0.045 0.000 1.105 340 F CA 0.309 58.332 58.000 0.039 0.000 1.239 340 F CB -0.396 38.625 39.000 0.035 0.000 0.991 340 F HN 0.133 nan 8.300 nan 0.000 0.474 341 C N 0.330 119.761 119.300 0.218 0.000 2.401 341 C HA -0.202 4.259 4.460 0.001 0.000 0.276 341 C C 2.569 177.634 174.990 0.124 0.000 1.233 341 C CA 1.316 60.423 59.018 0.148 0.000 1.753 341 C CB -1.064 26.736 27.740 0.100 0.000 2.029 341 C HN 0.491 nan 8.230 nan 0.000 0.478 342 E N 0.184 120.441 120.200 0.096 0.000 2.158 342 E HA -0.157 4.194 4.350 0.001 0.000 0.191 342 E C 2.196 178.849 176.600 0.088 0.000 0.982 342 E CA 0.602 57.049 56.400 0.077 0.000 0.823 342 E CB -0.140 29.587 29.700 0.045 0.000 0.766 342 E HN 0.582 nan 8.360 nan 0.000 0.468 343 K N 1.135 121.597 120.400 0.103 0.000 2.057 343 K HA -0.139 4.181 4.320 0.001 0.000 0.207 343 K C 2.069 178.730 176.600 0.102 0.000 1.049 343 K CA 0.875 57.224 56.287 0.103 0.000 0.931 343 K CB 0.002 32.584 32.500 0.137 0.000 0.714 343 K HN 0.056 nan 8.250 nan 0.000 0.440 344 L N 0.890 122.189 121.223 0.126 0.000 2.017 344 L HA -0.209 4.131 4.340 0.001 0.000 0.208 344 L C 2.425 179.379 176.870 0.141 0.000 1.073 344 L CA 1.093 56.004 54.840 0.117 0.000 0.745 344 L CB -0.406 41.741 42.059 0.147 0.000 0.894 344 L HN 0.234 nan 8.230 nan 0.000 0.432 345 L N -0.725 120.616 121.223 0.197 0.000 2.013 345 L HA -0.317 4.024 4.340 0.001 0.000 0.212 345 L C 2.740 179.709 176.870 0.165 0.000 1.073 345 L CA 1.597 56.591 54.840 0.257 0.000 0.753 345 L CB -0.527 41.642 42.059 0.183 0.000 0.890 345 L HN 0.354 nan 8.230 nan 0.000 0.432 346 Q N -1.078 118.782 119.800 0.100 0.000 2.084 346 Q HA -0.180 4.160 4.340 0.001 0.000 0.202 346 Q C 2.177 178.192 176.000 0.024 0.000 0.978 346 Q CA 2.078 57.918 55.803 0.061 0.000 0.844 346 Q CB -0.222 28.547 28.738 0.050 0.000 0.898 346 Q HN 0.480 nan 8.270 nan 0.000 0.426 347 T N -0.464 114.095 114.554 0.008 0.000 2.812 347 T HA -0.109 4.242 4.350 0.001 0.000 0.264 347 T C 1.857 176.485 174.700 -0.121 0.000 1.042 347 T CA 1.134 63.213 62.100 -0.035 0.000 1.140 347 T CB -0.097 68.761 68.868 -0.016 0.000 0.870 347 T HN 0.358 nan 8.240 nan 0.000 0.445 348 C N -0.326 118.837 119.300 -0.229 0.000 2.609 348 C HA 0.366 4.826 4.460 0.001 0.000 0.305 348 C C 0.960 175.464 174.990 -0.810 0.000 1.319 348 C CA -0.562 58.096 59.018 -0.599 0.000 1.793 348 C CB -0.654 26.545 27.740 -0.902 0.000 2.260 348 C HN 0.472 nan 8.230 nan 0.000 0.535 349 F N 2.233 122.195 119.950 0.021 0.000 2.831 349 F HA 0.404 4.932 4.527 0.001 0.000 0.355 349 F C 0.832 176.642 175.800 0.016 0.000 1.341 349 F CA 0.473 58.484 58.000 0.018 0.000 1.201 349 F CB -0.150 38.862 39.000 0.021 0.000 1.058 349 F HN 0.299 nan 8.300 nan 0.000 0.514 350 S N 0.000 115.750 115.700 0.083 0.000 2.498 350 S HA 0.000 4.470 4.470 0.001 0.000 0.327 350 S CA 0.000 58.236 58.200 0.060 0.000 1.107 350 S CB 0.000 63.244 63.200 0.073 0.000 0.593 350 S HN 0.000 nan 8.310 nan 0.000 0.517