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 1nlt_1_A DATA FIRST_RESID 110 DATA SEQUENCE PQRGKDIKHE ISASLEELYK GRTAKLALNK QILcKEcEGR GGKKGAVKKc DATA SEQUENCE TScNGQGIKF VTRQMGPMIQ RFQTEcDVcH GTGDIIDPKD RcKScNGKKV DATA SEQUENCE ENERKILEVH VEPGMKDGQR IVFKGEADQA PDVIPGDVVF IVSERPHKSF DATA SEQUENCE KRDGDDLVYE AEIDLLTAIA GGEFALEHVS GDWLKVGIVP GEVIAPGMRK DATA SEQUENCE VIEGKGMPIP KYGGYGNLII KFTIKDPE 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 110 P HA 0.000 nan 4.420 nan 0.000 0.216 110 P C 0.000 177.302 177.300 0.004 0.000 1.155 110 P CA 0.000 63.102 63.100 0.003 0.000 0.800 110 P CB 0.000 31.702 31.700 0.003 0.000 0.726 111 Q N 0.490 120.292 119.800 0.005 0.000 2.080 111 Q HA -0.063 4.277 4.340 -0.000 0.000 0.284 111 Q C -0.593 175.410 176.000 0.005 0.000 0.918 111 Q CA 0.128 55.934 55.803 0.005 0.000 0.546 111 Q CB -0.308 28.433 28.738 0.005 0.000 0.720 111 Q HN 0.464 nan 8.270 nan 0.000 0.323 112 R N 0.759 121.263 120.500 0.006 0.000 2.410 112 R HA 0.549 4.889 4.340 -0.000 0.000 0.288 112 R C 0.823 177.126 176.300 0.005 0.000 1.051 112 R CA 0.046 56.149 56.100 0.006 0.000 1.021 112 R CB 0.825 31.129 30.300 0.006 0.000 1.032 112 R HN 0.421 nan 8.270 nan 0.000 0.481 113 G N 1.676 110.479 108.800 0.005 0.000 2.415 113 G HA2 0.073 4.033 3.960 -0.000 0.000 0.269 113 G HA3 0.073 4.033 3.960 -0.000 0.000 0.269 113 G C -0.459 174.442 174.900 0.002 0.000 1.209 113 G CA -0.572 44.530 45.100 0.003 0.000 0.835 113 G HN 0.516 nan 8.290 nan 0.000 0.534 114 K N 1.560 121.960 120.400 -0.001 0.000 2.485 114 K HA 0.010 4.330 4.320 -0.000 0.000 0.277 114 K C -0.509 176.087 176.600 -0.007 0.000 0.990 114 K CA -0.295 55.990 56.287 -0.003 0.000 0.994 114 K CB 0.363 32.861 32.500 -0.004 0.000 0.906 114 K HN 0.378 nan 8.250 nan 0.000 0.488 115 D N 2.929 123.323 120.400 -0.009 0.000 2.358 115 D HA 0.188 4.828 4.640 -0.000 0.000 0.244 115 D C 0.017 176.297 176.300 -0.032 0.000 1.163 115 D CA 0.053 54.042 54.000 -0.017 0.000 0.945 115 D CB 0.705 41.497 40.800 -0.012 0.000 1.152 115 D HN 0.415 nan 8.370 nan 0.000 0.451 116 I N 1.456 121.991 120.570 -0.057 0.000 2.354 116 I HA 0.155 4.325 4.170 -0.000 0.000 0.286 116 I C 0.218 176.268 176.117 -0.113 0.000 1.007 116 I CA -0.547 60.705 61.300 -0.080 0.000 1.167 116 I CB 0.833 38.769 38.000 -0.107 0.000 1.320 116 I HN -0.107 nan 8.210 nan 0.000 0.458 117 K N 5.165 125.521 120.400 -0.073 0.000 2.234 117 K HA 0.424 4.744 4.320 -0.000 0.000 0.277 117 K C -0.900 175.674 176.600 -0.043 0.000 1.038 117 K CA -0.677 55.568 56.287 -0.070 0.000 0.888 117 K CB 1.381 33.860 32.500 -0.035 0.000 1.091 117 K HN 0.472 nan 8.250 nan 0.000 0.467 118 H N 2.339 121.286 119.070 -0.204 0.000 2.823 118 H HA 0.100 4.656 4.556 -0.000 0.000 0.332 118 H C -0.980 174.349 175.328 0.003 0.000 0.980 118 H CA -0.663 55.305 56.048 -0.134 0.000 1.286 118 H CB 0.898 30.514 29.762 -0.244 0.000 1.541 118 H HN 0.585 nan 8.280 nan 0.000 0.521 119 E N 5.513 125.589 120.200 -0.207 0.000 2.313 119 E HA 0.360 4.710 4.350 -0.000 0.000 0.272 119 E C -0.590 175.980 176.600 -0.050 0.000 1.038 119 E CA -0.788 55.581 56.400 -0.051 0.000 0.863 119 E CB 2.093 31.762 29.700 -0.051 0.000 1.060 119 E HN 0.439 nan 8.360 nan 0.000 0.402 120 I N 2.048 122.678 120.570 0.100 0.000 2.389 120 I HA 0.172 4.342 4.170 -0.000 0.000 0.288 120 I C -0.135 176.019 176.117 0.062 0.000 0.999 120 I CA -0.716 60.652 61.300 0.113 0.000 1.129 120 I CB 1.871 39.964 38.000 0.153 0.000 1.288 120 I HN 0.486 nan 8.210 nan 0.000 0.444 121 S N 4.118 119.844 115.700 0.042 0.000 2.645 121 S HA 0.812 5.282 4.470 -0.000 0.000 0.266 121 S C -0.106 174.521 174.600 0.046 0.000 1.258 121 S CA -0.508 57.714 58.200 0.037 0.000 0.990 121 S CB 1.558 64.773 63.200 0.026 0.000 0.967 121 S HN 0.774 nan 8.310 nan 0.000 0.556 122 A N 1.260 124.109 122.820 0.049 0.000 2.565 122 A HA 0.571 4.891 4.320 -0.000 0.000 0.298 122 A C -0.233 177.391 177.584 0.067 0.000 1.062 122 A CA -0.823 51.247 52.037 0.055 0.000 0.723 122 A CB 0.609 19.643 19.000 0.056 0.000 1.282 122 A HN 0.875 nan 8.150 nan 0.000 0.400 123 S N 1.458 117.203 115.700 0.075 0.000 2.614 123 S HA 0.494 4.964 4.470 -0.000 0.000 0.265 123 S C 1.174 175.844 174.600 0.118 0.000 1.303 123 S CA -0.354 57.910 58.200 0.106 0.000 1.000 123 S CB 0.432 63.693 63.200 0.102 0.000 0.935 123 S HN 0.761 nan 8.310 nan 0.000 0.551 124 L N 1.002 122.320 121.223 0.159 0.000 2.079 124 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 124 L C 2.822 179.720 176.870 0.048 0.000 1.081 124 L CA 1.679 56.552 54.840 0.055 0.000 0.752 124 L CB -0.641 41.357 42.059 -0.103 0.000 0.896 124 L HN 0.837 nan 8.230 nan 0.000 0.433 125 E N -0.074 120.169 120.200 0.072 0.000 2.268 125 E HA -0.255 4.095 4.350 -0.000 0.000 0.195 125 E C 1.638 178.321 176.600 0.137 0.000 0.995 125 E CA 1.036 57.475 56.400 0.064 0.000 0.836 125 E CB -0.211 29.517 29.700 0.047 0.000 0.763 125 E HN 0.596 nan 8.360 nan 0.000 0.491 126 E N 0.805 121.072 120.200 0.112 0.000 2.076 126 E HA 0.039 4.389 4.350 -0.000 0.000 0.190 126 E C 2.040 178.699 176.600 0.100 0.000 0.979 126 E CA 0.352 56.811 56.400 0.099 0.000 0.807 126 E CB 0.068 29.813 29.700 0.075 0.000 0.761 126 E HN 0.195 nan 8.360 nan 0.000 0.454 127 L N 0.611 121.893 121.223 0.098 0.000 2.622 127 L HA -0.090 4.250 4.340 -0.000 0.000 0.233 127 L C 1.776 178.704 176.870 0.098 0.000 1.156 127 L CA 0.256 55.145 54.840 0.081 0.000 0.866 127 L CB -0.218 41.882 42.059 0.069 0.000 0.980 127 L HN 0.236 nan 8.230 nan 0.000 0.448 128 Y N 1.618 121.921 120.300 0.005 0.000 2.262 128 Y HA -0.135 4.414 4.550 -0.000 0.000 0.295 128 Y C 2.387 178.305 175.900 0.030 0.000 1.121 128 Y CA 1.302 59.405 58.100 0.005 0.000 1.144 128 Y CB 0.249 38.691 38.460 -0.030 0.000 1.043 128 Y HN 0.098 nan 8.280 nan 0.000 0.528 129 K N -0.401 120.035 120.400 0.061 0.000 2.367 129 K HA 0.453 4.773 4.320 -0.000 0.000 0.194 129 K C 0.585 177.179 176.600 -0.009 0.000 1.027 129 K CA 0.537 56.817 56.287 -0.012 0.000 1.075 129 K CB 0.438 32.994 32.500 0.092 0.000 0.845 129 K HN 0.298 nan 8.250 nan 0.000 0.529 130 G N 1.234 110.042 108.800 0.014 0.000 2.712 130 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.686 130 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.686 130 G C -1.376 173.548 174.900 0.040 0.000 1.321 130 G CA -0.624 44.488 45.100 0.019 0.000 0.813 130 G HN 0.298 nan 8.290 nan 0.000 0.599 131 R N -0.458 120.071 120.500 0.049 0.000 2.739 131 R HA 0.753 5.093 4.340 -0.000 0.000 0.271 131 R C -1.195 175.145 176.300 0.067 0.000 1.010 131 R CA -0.487 55.645 56.100 0.052 0.000 0.897 131 R CB 1.958 32.284 30.300 0.043 0.000 1.236 131 R HN 0.721 nan 8.270 nan 0.000 0.466 132 T N 1.101 115.693 114.554 0.064 0.000 2.841 132 T HA 0.670 5.020 4.350 -0.000 0.000 0.285 132 T C -1.317 173.366 174.700 -0.027 0.000 0.991 132 T CA -0.446 61.685 62.100 0.053 0.000 0.966 132 T CB 1.458 70.433 68.868 0.177 0.000 0.962 132 T HN 0.592 nan 8.240 nan 0.000 0.438 133 A N 3.531 126.286 122.820 -0.110 0.000 2.343 133 A HA 0.647 4.967 4.320 -0.000 0.000 0.308 133 A C -0.427 177.066 177.584 -0.152 0.000 1.092 133 A CA -0.926 51.049 52.037 -0.103 0.000 0.751 133 A CB 0.836 19.786 19.000 -0.084 0.000 1.203 133 A HN 0.756 nan 8.150 nan 0.000 0.452 134 K N 2.606 122.947 120.400 -0.099 0.000 2.310 134 K HA 0.447 4.767 4.320 -0.000 0.000 0.290 134 K C -1.075 175.467 176.600 -0.097 0.000 1.077 134 K CA 0.221 56.448 56.287 -0.100 0.000 0.922 134 K CB 0.642 33.108 32.500 -0.056 0.000 1.057 134 K HN 0.586 nan 8.250 nan 0.000 0.479 135 L N 2.298 123.440 121.223 -0.134 0.000 2.317 135 L HA 0.432 4.772 4.340 -0.000 0.000 0.281 135 L C -0.030 176.782 176.870 -0.098 0.000 1.024 135 L CA -0.865 53.906 54.840 -0.116 0.000 0.810 135 L CB 1.800 43.774 42.059 -0.141 0.000 1.240 135 L HN 0.629 nan 8.230 nan 0.000 0.427 136 A N 3.964 126.736 122.820 -0.080 0.000 2.279 136 A HA 0.536 4.856 4.320 -0.000 0.000 0.306 136 A C -0.773 176.762 177.584 -0.082 0.000 1.300 136 A CA -0.368 51.629 52.037 -0.066 0.000 0.925 136 A CB 0.466 19.439 19.000 -0.044 0.000 1.152 136 A HN 0.531 nan 8.150 nan 0.000 0.544 137 L N 3.139 124.316 121.223 -0.077 0.000 2.264 137 L HA 0.502 4.842 4.340 -0.000 0.000 0.289 137 L C -0.836 176.000 176.870 -0.056 0.000 1.044 137 L CA -0.281 54.510 54.840 -0.083 0.000 0.807 137 L CB 0.748 42.756 42.059 -0.084 0.000 1.192 137 L HN 0.623 nan 8.230 nan 0.000 0.425 138 N N 5.072 123.740 118.700 -0.053 0.000 2.469 138 N HA 0.604 5.344 4.740 -0.000 0.000 0.253 138 N C -1.295 174.196 175.510 -0.032 0.000 0.970 138 N CA -0.695 52.334 53.050 -0.035 0.000 0.940 138 N CB 1.164 39.634 38.487 -0.027 0.000 1.128 138 N HN 0.615 nan 8.380 nan 0.000 0.503 139 K N -0.119 120.266 120.400 -0.025 0.000 2.522 139 K HA 0.367 4.687 4.320 -0.000 0.000 0.275 139 K C -1.171 175.421 176.600 -0.012 0.000 1.006 139 K CA -1.056 55.218 56.287 -0.021 0.000 0.890 139 K CB 1.540 34.025 32.500 -0.024 0.000 1.475 139 K HN 0.242 nan 8.250 nan 0.000 0.441 140 Q N 1.459 121.253 119.800 -0.010 0.000 2.288 140 Q HA 0.284 4.624 4.340 -0.000 0.000 0.258 140 Q C -1.204 174.794 176.000 -0.003 0.000 0.957 140 Q CA -0.447 55.352 55.803 -0.005 0.000 0.919 140 Q CB 0.695 29.431 28.738 -0.005 0.000 1.185 140 Q HN 0.552 nan 8.270 nan 0.000 0.408 141 I N 2.992 123.562 120.570 -0.001 0.000 3.108 141 I HA 0.346 4.516 4.170 -0.000 0.000 0.312 141 I C -0.782 175.336 176.117 0.003 0.000 1.095 141 I CA -0.981 60.320 61.300 0.002 0.000 1.000 141 I CB 1.943 39.945 38.000 0.002 0.000 1.229 141 I HN 0.646 nan 8.210 nan 0.000 0.454 142 L N 3.695 124.921 121.223 0.004 0.000 2.439 142 L HA 0.134 4.474 4.340 -0.000 0.000 0.269 142 L C 0.088 176.961 176.870 0.004 0.000 1.179 142 L CA -0.269 54.574 54.840 0.004 0.000 0.828 142 L CB 0.574 42.636 42.059 0.005 0.000 1.106 142 L HN 0.642 nan 8.230 nan 0.000 0.467 143 c N 4.062 122.665 118.600 0.004 0.000 2.519 143 c HA -0.034 4.536 4.570 -0.000 0.000 0.402 143 c C 1.825 175.917 174.090 0.005 0.000 1.475 143 c CA -0.334 55.997 56.329 0.004 0.000 1.504 143 c CB -0.660 41.853 42.510 0.005 0.000 2.454 143 c HN 0.873 nan 8.230 nan 0.000 0.615 144 K N 2.582 122.985 120.400 0.004 0.000 2.026 144 K HA -0.086 4.234 4.320 -0.000 0.000 0.208 144 K C 1.059 177.661 176.600 0.005 0.000 1.048 144 K CA 1.535 57.825 56.287 0.005 0.000 0.929 144 K CB 0.003 32.506 32.500 0.005 0.000 0.713 144 K HN 0.742 nan 8.250 nan 0.000 0.439 145 E N -0.305 119.897 120.200 0.004 0.000 2.392 145 E HA 0.046 4.396 4.350 -0.000 0.000 0.307 145 E C -0.297 176.306 176.600 0.004 0.000 1.505 145 E CA -0.433 55.969 56.400 0.004 0.000 1.716 145 E CB 0.154 29.857 29.700 0.004 0.000 1.450 145 E HN 0.266 nan 8.360 nan 0.000 0.484 146 c N -0.829 117.774 118.600 0.005 0.000 4.722 146 c HA -0.005 4.565 4.570 -0.000 0.000 0.452 146 c C 0.337 174.430 174.090 0.005 0.000 0.910 146 c CA -0.232 56.100 56.329 0.005 0.000 2.392 146 c CB 0.287 42.800 42.510 0.005 0.000 2.926 146 c HN 0.715 nan 8.230 nan 0.000 0.368 147 E N -0.251 119.952 120.200 0.005 0.000 2.868 147 E HA -0.185 4.165 4.350 -0.000 0.000 0.278 147 E C 0.921 177.524 176.600 0.005 0.000 1.009 147 E CA 0.754 57.157 56.400 0.005 0.000 0.856 147 E CB -1.524 28.180 29.700 0.005 0.000 1.428 147 E HN 1.252 nan 8.360 nan 0.000 0.423 148 G N -0.465 108.338 108.800 0.005 0.000 2.225 148 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.254 148 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.254 148 G C 0.829 175.731 174.900 0.005 0.000 0.988 148 G CA 0.591 45.693 45.100 0.005 0.000 0.625 148 G HN 0.327 nan 8.290 nan 0.000 0.527 149 R N 0.106 120.609 120.500 0.005 0.000 2.083 149 R HA 0.180 4.520 4.340 -0.000 0.000 0.237 149 R C 2.518 178.821 176.300 0.005 0.000 1.137 149 R CA 2.173 58.276 56.100 0.005 0.000 0.951 149 R CB -0.366 29.937 30.300 0.005 0.000 0.851 149 R HN 1.435 nan 8.270 nan 0.000 0.434 150 G N -1.413 107.390 108.800 0.005 0.000 2.279 150 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.223 150 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.223 150 G C 0.247 175.151 174.900 0.007 0.000 1.015 150 G CA -0.114 44.990 45.100 0.006 0.000 0.621 150 G HN 0.748 nan 8.290 nan 0.000 0.506 151 G N -0.635 108.169 108.800 0.006 0.000 2.870 151 G HA2 0.579 4.539 3.960 -0.000 0.000 0.299 151 G HA3 0.579 4.539 3.960 -0.000 0.000 0.299 151 G C -0.916 173.987 174.900 0.005 0.000 1.324 151 G CA 0.209 45.312 45.100 0.006 0.000 0.808 151 G HN 0.381 nan 8.290 nan 0.000 0.535 152 K N 1.057 121.460 120.400 0.005 0.000 2.355 152 K HA 0.095 4.415 4.320 -0.000 0.000 0.270 152 K C 0.001 176.604 176.600 0.004 0.000 1.003 152 K CA -0.274 56.016 56.287 0.004 0.000 0.957 152 K CB 0.502 33.004 32.500 0.004 0.000 0.939 152 K HN 0.268 nan 8.250 nan 0.000 0.482 153 K N 1.822 122.224 120.400 0.004 0.000 2.405 153 K HA -0.100 4.220 4.320 -0.000 0.000 0.273 153 K C 0.515 177.117 176.600 0.004 0.000 1.116 153 K CA 1.285 57.574 56.287 0.004 0.000 1.155 153 K CB -0.736 31.766 32.500 0.003 0.000 0.858 153 K HN 0.924 nan 8.250 nan 0.000 0.477 154 G N 2.289 111.091 108.800 0.004 0.000 2.225 154 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.264 154 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.264 154 G C 0.663 175.565 174.900 0.004 0.000 1.060 154 G CA 0.452 45.554 45.100 0.003 0.000 0.833 154 G HN 0.706 nan 8.290 nan 0.000 0.498 155 A N -0.818 122.004 122.820 0.004 0.000 2.010 155 A HA 0.680 5.000 4.320 -0.000 0.000 0.210 155 A C 1.685 179.272 177.584 0.005 0.000 1.479 155 A CA 1.210 53.250 52.037 0.004 0.000 0.748 155 A CB -0.580 18.423 19.000 0.005 0.000 1.125 155 A HN 1.911 nan 8.150 nan 0.000 0.522 156 V N 0.120 120.037 119.914 0.005 0.000 2.832 156 V HA 0.122 4.242 4.120 -0.000 0.000 0.299 156 V C -0.480 175.617 176.094 0.006 0.000 1.201 156 V CA 0.235 62.538 62.300 0.006 0.000 1.325 156 V CB -0.824 31.003 31.823 0.006 0.000 0.871 156 V HN 0.412 nan 8.190 nan 0.000 0.509 157 K N 3.505 123.909 120.400 0.006 0.000 2.345 157 K HA 0.501 4.821 4.320 -0.000 0.000 0.255 157 K C -0.520 176.084 176.600 0.007 0.000 0.934 157 K CA -0.928 55.363 56.287 0.006 0.000 0.801 157 K CB 2.186 34.690 32.500 0.006 0.000 1.137 157 K HN 0.726 nan 8.250 nan 0.000 0.424 158 K N 0.862 121.265 120.400 0.005 0.000 2.527 158 K HA -0.045 4.275 4.320 -0.000 0.000 0.278 158 K C 0.061 176.664 176.600 0.006 0.000 0.981 158 K CA -0.227 56.063 56.287 0.005 0.000 1.009 158 K CB 0.350 32.853 32.500 0.004 0.000 0.895 158 K HN 0.484 nan 8.250 nan 0.000 0.493 159 c N 4.364 122.968 118.600 0.007 0.000 2.540 159 c HA 0.029 4.599 4.570 -0.000 0.000 0.377 159 c C 2.017 176.111 174.090 0.007 0.000 1.274 159 c CA -0.168 56.166 56.329 0.009 0.000 1.718 159 c CB -1.293 41.222 42.510 0.010 0.000 2.391 159 c HN 0.959 nan 8.230 nan 0.000 0.565 160 T N 2.014 116.573 114.554 0.008 0.000 2.777 160 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 160 T C 1.621 176.326 174.700 0.008 0.000 1.040 160 T CA 1.802 63.906 62.100 0.007 0.000 1.141 160 T CB -0.302 68.571 68.868 0.007 0.000 0.868 160 T HN 0.661 nan 8.240 nan 0.000 0.444 161 S N 1.013 116.719 115.700 0.009 0.000 2.555 161 S HA 0.125 4.595 4.470 -0.000 0.000 0.230 161 S C 1.036 175.641 174.600 0.007 0.000 0.978 161 S CA 0.431 58.637 58.200 0.010 0.000 0.934 161 S CB -0.813 62.394 63.200 0.011 0.000 0.766 161 S HN 0.918 nan 8.310 nan 0.000 0.533 162 c N 1.244 119.847 118.600 0.005 0.000 3.296 162 c HA 0.440 5.010 4.570 -0.000 0.000 0.317 162 c C 0.221 174.311 174.090 -0.000 0.000 1.040 162 c CA -1.595 54.733 56.329 -0.002 0.000 1.352 162 c CB -0.718 41.786 42.510 -0.010 0.000 1.797 162 c HN 0.150 nan 8.230 nan 0.000 0.552 163 N N 1.405 120.107 118.700 0.004 0.000 2.799 163 N HA 0.121 4.861 4.740 -0.000 0.000 0.202 163 N C 1.168 176.679 175.510 0.001 0.000 1.502 163 N CA 1.593 54.645 53.050 0.004 0.000 0.957 163 N CB 0.218 38.709 38.487 0.006 0.000 1.148 163 N HN 1.093 nan 8.380 nan 0.000 0.455 164 G N -0.903 107.895 108.800 -0.003 0.000 3.482 164 G HA2 0.020 3.980 3.960 -0.000 0.000 0.120 164 G HA3 0.020 3.980 3.960 -0.000 0.000 0.120 164 G C -0.508 174.385 174.900 -0.012 0.000 1.169 164 G CA -0.360 44.737 45.100 -0.006 0.000 1.382 164 G HN 0.225 nan 8.290 nan 0.000 0.629 165 Q N -0.001 119.786 119.800 -0.022 0.000 2.195 165 Q HA 0.519 4.859 4.340 -0.000 0.000 0.250 165 Q C 0.309 176.287 176.000 -0.037 0.000 0.988 165 Q CA -0.519 55.265 55.803 -0.031 0.000 0.911 165 Q CB 1.775 30.492 28.738 -0.036 0.000 1.258 165 Q HN 0.415 nan 8.270 nan 0.000 0.475 166 G N 1.264 110.043 108.800 -0.035 0.000 3.090 166 G HA2 0.296 4.255 3.960 -0.000 0.000 0.259 166 G HA3 0.296 4.255 3.960 -0.000 0.000 0.259 166 G C -0.282 174.619 174.900 0.002 0.000 0.797 166 G CA 0.157 45.256 45.100 -0.002 0.000 2.032 166 G HN 0.296 nan 8.290 nan 0.000 0.614 167 I N -0.043 120.471 120.570 -0.093 0.000 2.582 167 I HA 0.463 4.633 4.170 -0.000 0.000 0.292 167 I C -0.384 175.525 176.117 -0.347 0.000 1.066 167 I CA -0.832 60.290 61.300 -0.298 0.000 1.053 167 I CB 2.591 40.225 38.000 -0.610 0.000 1.241 167 I HN 0.040 nan 8.210 nan 0.000 0.421 168 K N 4.888 125.016 120.400 -0.453 0.000 2.477 168 K HA 0.626 4.946 4.320 -0.000 0.000 0.255 168 K C -1.701 174.585 176.600 -0.524 0.000 0.952 168 K CA -0.683 55.423 56.287 -0.302 0.000 0.826 168 K CB 2.819 35.267 32.500 -0.087 0.000 1.331 168 K HN 0.260 nan 8.250 nan 0.000 0.437 169 F N 1.210 121.136 119.950 -0.040 0.000 2.427 169 F HA 0.346 4.873 4.527 -0.000 0.000 0.348 169 F C -0.179 175.635 175.800 0.023 0.000 1.125 169 F CA -0.934 57.063 58.000 -0.006 0.000 0.989 169 F CB 1.608 40.581 39.000 -0.045 0.000 1.165 169 F HN -0.004 nan 8.300 nan 0.000 0.442 170 V N 2.159 122.180 119.914 0.179 0.000 2.547 170 V HA 0.475 4.595 4.120 -0.000 0.000 0.299 170 V C -0.142 176.027 176.094 0.124 0.000 1.040 170 V CA -0.638 61.734 62.300 0.121 0.000 0.913 170 V CB 1.965 33.837 31.823 0.081 0.000 0.992 170 V HN 0.744 nan 8.190 nan 0.000 0.449 171 T N 5.336 119.943 114.554 0.089 0.000 3.053 171 T HA 0.417 4.767 4.350 -0.000 0.000 0.363 171 T C 0.049 174.779 174.700 0.051 0.000 1.239 171 T CA -0.476 61.668 62.100 0.072 0.000 1.071 171 T CB 0.027 68.930 68.868 0.057 0.000 1.089 171 T HN 0.544 nan 8.240 nan 0.000 0.527 172 R N 1.692 122.222 120.500 0.050 0.000 2.543 172 R HA 0.547 4.887 4.340 -0.000 0.000 0.268 172 R C 0.140 176.458 176.300 0.031 0.000 1.067 172 R CA -0.798 55.324 56.100 0.037 0.000 1.142 172 R CB 1.147 31.468 30.300 0.035 0.000 1.110 172 R HN 0.465 nan 8.270 nan 0.000 0.549 173 Q N 0.799 120.614 119.800 0.024 0.000 2.378 173 Q HA 0.495 4.835 4.340 -0.000 0.000 0.276 173 Q C -0.517 175.494 176.000 0.017 0.000 1.083 173 Q CA -0.402 55.413 55.803 0.020 0.000 0.856 173 Q CB 1.983 30.731 28.738 0.016 0.000 1.383 173 Q HN 0.582 nan 8.270 nan 0.000 0.458 174 M N -1.197 118.412 119.600 0.015 0.000 1.473 174 M HA 0.240 4.720 4.480 -0.000 0.000 0.567 174 M C 0.990 177.296 176.300 0.011 0.000 2.224 174 M CA 0.118 55.425 55.300 0.012 0.000 0.539 174 M CB -0.465 32.143 32.600 0.013 0.000 4.331 174 M HN 0.707 nan 8.290 nan 0.000 0.811 175 G N 1.201 110.007 108.800 0.011 0.000 2.605 175 G HA2 0.222 4.182 3.960 -0.000 0.000 0.215 175 G HA3 0.222 4.182 3.960 -0.000 0.000 0.215 175 G C -2.119 172.787 174.900 0.010 0.000 1.279 175 G CA 0.650 45.756 45.100 0.009 0.000 0.831 175 G HN 0.272 nan 8.290 nan 0.000 0.560 176 P HA 0.414 nan 4.420 nan 0.000 0.284 176 P C -0.419 176.890 177.300 0.015 0.000 1.292 176 P CA -0.554 62.553 63.100 0.012 0.000 0.800 176 P CB 0.977 32.684 31.700 0.012 0.000 1.188 177 M N 0.967 120.577 119.600 0.016 0.000 2.264 177 M HA 0.425 4.905 4.480 -0.000 0.000 0.352 177 M C -0.074 176.241 176.300 0.026 0.000 1.173 177 M CA -0.288 55.024 55.300 0.021 0.000 1.075 177 M CB 0.486 33.097 32.600 0.018 0.000 1.621 177 M HN 0.198 nan 8.290 nan 0.000 0.457 178 I N 0.214 120.805 120.570 0.035 0.000 2.646 178 I HA 0.479 4.649 4.170 -0.000 0.000 0.299 178 I C -0.755 175.402 176.117 0.067 0.000 1.036 178 I CA -0.932 60.396 61.300 0.047 0.000 1.074 178 I CB 1.845 39.872 38.000 0.046 0.000 1.258 178 I HN 0.682 nan 8.210 nan 0.000 0.430 179 Q N 4.720 124.572 119.800 0.087 0.000 2.509 179 Q HA 0.304 4.644 4.340 -0.000 0.000 0.230 179 Q C -0.996 175.122 176.000 0.196 0.000 1.089 179 Q CA -0.819 55.066 55.803 0.136 0.000 0.901 179 Q CB 0.659 29.464 28.738 0.111 0.000 1.208 179 Q HN 0.499 nan 8.270 nan 0.000 0.529 180 R N 3.858 124.463 120.500 0.176 0.000 2.248 180 R HA 0.106 4.446 4.340 -0.000 0.000 0.337 180 R C -0.285 176.155 176.300 0.235 0.000 1.106 180 R CA -0.342 55.861 56.100 0.170 0.000 0.959 180 R CB -0.332 30.027 30.300 0.098 0.000 1.075 180 R HN 0.619 nan 8.270 nan 0.000 0.480 181 F N 3.332 123.322 119.950 0.066 0.000 2.593 181 F HA -0.089 4.438 4.527 -0.000 0.000 0.393 181 F C 0.512 176.213 175.800 -0.166 0.000 1.037 181 F CA 0.069 57.987 58.000 -0.138 0.000 1.195 181 F CB 0.623 39.574 39.000 -0.083 0.000 1.034 181 F HN 0.295 nan 8.300 nan 0.000 0.552 182 Q N 6.282 126.294 119.800 0.353 0.000 2.307 182 Q HA 0.235 4.575 4.340 -0.000 0.000 0.262 182 Q C -0.198 175.971 176.000 0.281 0.000 0.961 182 Q CA -0.562 55.354 55.803 0.188 0.000 0.882 182 Q CB 2.028 30.804 28.738 0.064 0.000 1.264 182 Q HN 0.904 nan 8.270 nan 0.000 0.446 183 T N 2.264 116.936 114.554 0.196 0.000 3.875 183 T HA -0.009 4.341 4.350 -0.000 0.000 0.189 183 T C -0.281 174.545 174.700 0.210 0.000 0.742 183 T CA -0.149 62.111 62.100 0.267 0.000 2.566 183 T CB -0.480 68.506 68.868 0.196 0.000 1.859 183 T HN 0.641 nan 8.240 nan 0.000 0.318 184 E N 1.659 122.000 120.200 0.235 0.000 3.506 184 E HA -0.042 4.308 4.350 -0.000 0.000 0.233 184 E C 0.016 176.673 176.600 0.094 0.000 0.936 184 E CA -0.132 56.364 56.400 0.159 0.000 0.931 184 E CB -0.951 28.747 29.700 -0.003 0.000 0.864 184 E HN 0.581 nan 8.360 nan 0.000 0.551 185 c N 4.401 123.058 118.600 0.096 0.000 2.540 185 c HA 0.117 4.687 4.570 -0.000 0.000 0.377 185 c C 1.170 175.283 174.090 0.039 0.000 1.274 185 c CA -0.438 55.919 56.329 0.046 0.000 1.718 185 c CB -1.029 41.497 42.510 0.027 0.000 2.391 185 c HN 0.867 nan 8.230 nan 0.000 0.565 186 D N 3.046 123.461 120.400 0.026 0.000 3.643 186 D HA -0.251 4.389 4.640 -0.000 0.000 0.495 186 D C 0.903 177.215 176.300 0.020 0.000 0.524 186 D CA 2.923 56.934 54.000 0.018 0.000 1.287 186 D CB -0.406 40.403 40.800 0.014 0.000 0.324 186 D HN 0.557 nan 8.370 nan 0.000 0.229 187 V N 0.273 120.200 119.914 0.021 0.000 3.189 187 V HA 0.297 4.417 4.120 -0.000 0.000 0.366 187 V C 0.574 176.689 176.094 0.034 0.000 1.313 187 V CA 0.353 62.666 62.300 0.022 0.000 1.302 187 V CB -0.881 30.951 31.823 0.016 0.000 1.260 187 V HN 0.605 nan 8.190 nan 0.000 0.484 188 c N -2.184 116.447 118.600 0.052 0.000 3.214 188 c HA 0.879 5.449 4.570 -0.000 0.000 0.378 188 c C -0.713 173.473 174.090 0.160 0.000 2.231 188 c CA -0.683 55.691 56.329 0.075 0.000 1.192 188 c CB 2.047 44.586 42.510 0.048 0.000 2.621 188 c HN 0.716 nan 8.230 nan 0.000 0.433 189 H N -0.689 118.388 119.070 0.011 0.000 5.786 189 H HA 0.240 4.796 4.556 -0.000 0.000 0.818 189 H C 0.502 175.840 175.328 0.017 0.000 1.965 189 H CA 0.835 56.894 56.048 0.018 0.000 1.496 189 H CB -0.433 29.337 29.762 0.013 0.000 4.422 189 H HN 2.853 nan 8.280 nan 0.000 0.644 190 G N 3.797 112.300 108.800 -0.495 0.000 2.302 190 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.263 190 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.263 190 G C 0.415 175.259 174.900 -0.093 0.000 0.995 190 G CA 1.332 46.244 45.100 -0.313 0.000 0.622 190 G HN 1.954 nan 8.290 nan 0.000 0.538 191 T N -3.031 111.501 114.554 -0.037 0.000 3.233 191 T HA 0.565 4.915 4.350 -0.000 0.000 0.324 191 T C 0.475 175.180 174.700 0.008 0.000 0.992 191 T CA 0.668 62.766 62.100 -0.003 0.000 1.414 191 T CB 0.774 69.654 68.868 0.020 0.000 0.935 191 T HN 1.474 nan 8.240 nan 0.000 0.544 192 G N 2.930 111.727 108.800 -0.004 0.000 3.090 192 G HA2 0.456 4.416 3.960 -0.000 0.000 0.259 192 G HA3 0.456 4.416 3.960 -0.000 0.000 0.259 192 G C 0.149 175.053 174.900 0.007 0.000 0.797 192 G CA 0.189 45.291 45.100 0.003 0.000 2.032 192 G HN 0.988 nan 8.290 nan 0.000 0.614 193 D N -0.610 119.797 120.400 0.012 0.000 5.300 193 D HA -0.057 4.583 4.640 -0.000 0.000 0.358 193 D C 1.088 177.396 176.300 0.013 0.000 1.866 193 D CA -0.035 53.971 54.000 0.011 0.000 1.025 193 D CB -0.373 40.431 40.800 0.007 0.000 1.561 193 D HN 0.570 nan 8.370 nan 0.000 0.704 194 I N 0.323 120.900 120.570 0.011 0.000 4.904 194 I HA -0.439 3.731 4.170 -0.000 0.000 0.038 194 I C 0.192 176.316 176.117 0.011 0.000 0.635 194 I CA 3.037 64.344 61.300 0.011 0.000 0.228 194 I CB -1.039 36.969 38.000 0.013 0.000 0.331 194 I HN 0.808 nan 8.210 nan 0.000 0.150 195 I N -1.520 119.058 120.570 0.013 0.000 4.317 195 I HA -0.277 3.893 4.170 -0.000 0.000 0.310 195 I C -0.346 175.777 176.117 0.009 0.000 3.000 195 I CA 0.739 62.045 61.300 0.011 0.000 1.297 195 I CB -0.905 37.101 38.000 0.010 0.000 2.916 195 I HN 0.901 nan 8.210 nan 0.000 0.634 196 D N 0.201 120.605 120.400 0.007 0.000 4.621 196 D HA -0.100 4.539 4.640 -0.000 0.000 0.241 196 D C -1.880 174.424 176.300 0.006 0.000 1.065 196 D CA 0.534 54.538 54.000 0.006 0.000 1.247 196 D CB -0.347 40.456 40.800 0.006 0.000 0.793 196 D HN 0.340 nan 8.370 nan 0.000 0.391 197 P HA -0.241 nan 4.420 nan 0.000 0.219 197 P C 0.274 177.577 177.300 0.005 0.000 1.159 197 P CA 1.479 64.582 63.100 0.005 0.000 0.944 197 P CB 0.282 31.984 31.700 0.003 0.000 0.792 198 K N -0.214 120.189 120.400 0.004 0.000 2.606 198 K HA 0.218 4.538 4.320 -0.000 0.000 0.196 198 K C -0.721 175.881 176.600 0.004 0.000 1.048 198 K CA 0.182 56.472 56.287 0.004 0.000 1.017 198 K CB 0.279 32.781 32.500 0.003 0.000 1.413 198 K HN 0.039 nan 8.250 nan 0.000 0.568 199 D N -0.162 120.241 120.400 0.005 0.000 2.497 199 D HA 0.089 4.729 4.640 -0.000 0.000 0.256 199 D C -0.149 176.154 176.300 0.005 0.000 1.273 199 D CA -0.153 53.850 54.000 0.005 0.000 0.812 199 D CB 0.820 41.623 40.800 0.005 0.000 1.190 199 D HN 0.094 nan 8.370 nan 0.000 0.524 200 R N 0.202 120.705 120.500 0.006 0.000 2.532 200 R HA 0.456 4.796 4.340 -0.000 0.000 0.272 200 R C 0.659 176.962 176.300 0.006 0.000 1.032 200 R CA -0.692 55.411 56.100 0.006 0.000 1.089 200 R CB 1.055 31.360 30.300 0.007 0.000 1.098 200 R HN 0.027 nan 8.270 nan 0.000 0.526 201 c N 1.028 119.631 118.600 0.006 0.000 8.945 201 c HA -0.200 4.370 4.570 -0.000 0.000 0.261 201 c C 2.015 176.108 174.090 0.005 0.000 1.355 201 c CA 1.544 57.876 56.329 0.005 0.000 2.064 201 c CB -0.222 42.291 42.510 0.005 0.000 1.482 201 c HN 1.035 nan 8.230 nan 0.000 0.160 202 K N -2.873 117.529 120.400 0.005 0.000 0.935 202 K HA -0.100 4.220 4.320 -0.000 0.000 0.060 202 K C 1.111 177.713 176.600 0.004 0.000 2.436 202 K CA 1.037 57.327 56.287 0.004 0.000 0.971 202 K CB -1.646 30.856 32.500 0.003 0.000 2.719 202 K HN 0.638 nan 8.250 nan 0.000 0.315 203 S N 0.341 116.043 115.700 0.004 0.000 2.575 203 S HA 0.120 4.590 4.470 -0.000 0.000 0.215 203 S C 1.521 176.123 174.600 0.004 0.000 0.966 203 S CA 0.295 58.497 58.200 0.004 0.000 0.911 203 S CB -0.126 63.076 63.200 0.003 0.000 0.780 203 S HN 0.567 nan 8.310 nan 0.000 0.514 204 c N -1.195 117.407 118.600 0.005 0.000 4.095 204 c HA 0.476 5.046 4.570 -0.000 0.000 0.327 204 c C 0.811 174.905 174.090 0.007 0.000 1.811 204 c CA -0.277 56.055 56.329 0.005 0.000 1.785 204 c CB -1.258 41.255 42.510 0.005 0.000 3.120 204 c HN 0.411 nan 8.230 nan 0.000 0.621 205 N N 1.846 120.550 118.700 0.007 0.000 2.627 205 N HA -0.212 4.528 4.740 -0.000 0.000 0.248 205 N C 1.219 176.735 175.510 0.010 0.000 1.173 205 N CA 2.107 55.162 53.050 0.008 0.000 0.741 205 N CB -1.228 37.263 38.487 0.008 0.000 1.128 205 N HN 1.797 nan 8.380 nan 0.000 0.562 206 G N -1.184 107.622 108.800 0.010 0.000 2.179 206 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.220 206 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.220 206 G C 0.717 175.625 174.900 0.013 0.000 0.990 206 G CA 0.570 45.677 45.100 0.012 0.000 0.646 206 G HN 0.493 nan 8.290 nan 0.000 0.517 207 K N 0.642 121.049 120.400 0.011 0.000 2.444 207 K HA 0.278 4.598 4.320 -0.000 0.000 0.193 207 K C 1.590 178.195 176.600 0.007 0.000 1.024 207 K CA 0.490 56.783 56.287 0.010 0.000 1.077 207 K CB -0.066 32.440 32.500 0.011 0.000 0.833 207 K HN 0.414 nan 8.250 nan 0.000 0.517 208 K N -0.734 119.669 120.400 0.007 0.000 3.445 208 K HA -0.204 4.116 4.320 -0.000 0.000 0.316 208 K C -0.118 176.484 176.600 0.004 0.000 1.278 208 K CA 1.252 57.542 56.287 0.005 0.000 0.976 208 K CB -1.933 30.570 32.500 0.004 0.000 1.238 208 K HN 0.233 nan 8.250 nan 0.000 0.430 209 V N -2.122 117.794 119.914 0.004 0.000 3.078 209 V HA 0.761 4.881 4.120 -0.000 0.000 0.311 209 V C -0.625 175.471 176.094 0.003 0.000 1.138 209 V CA -0.780 61.522 62.300 0.003 0.000 1.007 209 V CB 2.329 34.154 31.823 0.002 0.000 1.045 209 V HN 0.309 nan 8.190 nan 0.000 0.432 210 E N 1.188 121.390 120.200 0.002 0.000 2.449 210 E HA 0.487 4.837 4.350 -0.000 0.000 0.278 210 E C -1.370 175.229 176.600 -0.000 0.000 0.992 210 E CA -1.018 55.383 56.400 0.001 0.000 0.807 210 E CB 1.829 31.530 29.700 0.002 0.000 1.350 210 E HN 0.641 nan 8.360 nan 0.000 0.462 211 N N 0.720 119.419 118.700 -0.001 0.000 2.530 211 N HA 0.189 4.929 4.740 -0.000 0.000 0.277 211 N C -1.240 174.268 175.510 -0.004 0.000 1.168 211 N CA -0.080 52.968 53.050 -0.004 0.000 0.979 211 N CB 1.184 39.669 38.487 -0.004 0.000 1.141 211 N HN 0.586 nan 8.380 nan 0.000 0.459 212 E N 1.906 122.102 120.200 -0.006 0.000 2.308 212 E HA 0.264 4.614 4.350 -0.000 0.000 0.275 212 E C -1.292 175.302 176.600 -0.011 0.000 0.890 212 E CA -0.589 55.807 56.400 -0.006 0.000 0.754 212 E CB 1.375 31.073 29.700 -0.003 0.000 1.207 212 E HN 0.445 nan 8.360 nan 0.000 0.426 213 R N 4.152 124.646 120.500 -0.010 0.000 2.310 213 R HA 0.246 4.586 4.340 -0.000 0.000 0.316 213 R C -0.613 175.678 176.300 -0.015 0.000 1.004 213 R CA -0.387 55.703 56.100 -0.015 0.000 0.900 213 R CB 0.752 31.044 30.300 -0.014 0.000 1.152 213 R HN 0.495 nan 8.270 nan 0.000 0.513 214 K N 3.422 123.810 120.400 -0.018 0.000 2.295 214 K HA 0.499 4.819 4.320 -0.000 0.000 0.239 214 K C -0.632 175.951 176.600 -0.028 0.000 0.991 214 K CA -0.775 55.502 56.287 -0.015 0.000 0.845 214 K CB 1.759 34.256 32.500 -0.005 0.000 1.197 214 K HN 0.247 nan 8.250 nan 0.000 0.441 215 I N 2.477 123.032 120.570 -0.025 0.000 2.404 215 I HA 0.310 4.480 4.170 -0.000 0.000 0.293 215 I C -0.632 175.455 176.117 -0.050 0.000 0.992 215 I CA -1.082 60.193 61.300 -0.042 0.000 1.149 215 I CB 1.434 39.415 38.000 -0.033 0.000 1.315 215 I HN 0.405 nan 8.210 nan 0.000 0.446 216 L N 6.030 127.193 121.223 -0.101 0.000 2.346 216 L HA 0.500 4.840 4.340 -0.000 0.000 0.274 216 L C -0.461 176.290 176.870 -0.199 0.000 1.007 216 L CA -0.725 54.028 54.840 -0.145 0.000 0.818 216 L CB 1.967 43.838 42.059 -0.315 0.000 1.284 216 L HN 0.538 nan 8.230 nan 0.000 0.424 217 E N 2.302 122.405 120.200 -0.161 0.000 2.102 217 E HA 0.239 4.589 4.350 -0.000 0.000 0.263 217 E C -0.990 175.353 176.600 -0.427 0.000 0.894 217 E CA -0.384 55.855 56.400 -0.269 0.000 0.746 217 E CB 2.711 32.297 29.700 -0.190 0.000 1.129 217 E HN 0.251 nan 8.360 nan 0.000 0.416 218 V N 5.437 125.058 119.914 -0.488 0.000 2.406 218 V HA 0.123 4.243 4.120 -0.000 0.000 0.272 218 V C -0.617 175.231 176.094 -0.411 0.000 1.043 218 V CA -0.467 61.570 62.300 -0.439 0.000 0.915 218 V CB 0.466 31.843 31.823 -0.743 0.000 0.988 218 V HN 0.655 nan 8.190 nan 0.000 0.466 219 H N 5.948 125.011 119.070 -0.012 0.000 2.761 219 H HA 0.292 4.848 4.556 0.000 0.000 0.284 219 H C -0.219 175.102 175.328 -0.012 0.000 1.105 219 H CA -0.313 55.726 56.048 -0.015 0.000 1.352 219 H CB 1.340 31.098 29.762 -0.006 0.000 1.423 219 H HN 0.516 nan 8.280 nan 0.000 0.464 220 V N 5.157 125.114 119.914 0.072 0.000 2.370 220 V HA -0.024 4.096 4.120 -0.000 0.000 0.257 220 V C 0.779 176.906 176.094 0.056 0.000 1.064 220 V CA -0.441 61.890 62.300 0.052 0.000 0.975 220 V CB -0.003 31.842 31.823 0.036 0.000 1.067 220 V HN 0.582 nan 8.190 nan 0.000 0.485 221 E N 6.071 126.300 120.200 0.047 0.000 2.383 221 E HA 0.242 4.592 4.350 -0.000 0.000 0.264 221 E C -2.275 174.328 176.600 0.004 0.000 1.050 221 E CA -2.314 54.097 56.400 0.020 0.000 0.896 221 E CB 0.430 30.135 29.700 0.008 0.000 0.982 221 E HN 0.375 nan 8.360 nan 0.000 0.424 222 P HA -0.032 nan 4.420 nan 0.000 0.266 222 P C 0.648 177.932 177.300 -0.027 0.000 1.193 222 P CA 1.205 64.281 63.100 -0.040 0.000 0.770 222 P CB 0.406 32.052 31.700 -0.090 0.000 0.836 223 G N 1.591 110.387 108.800 -0.007 0.000 2.162 223 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 223 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 223 G C 0.207 175.121 174.900 0.024 0.000 0.976 223 G CA -0.204 44.904 45.100 0.014 0.000 0.655 223 G HN 0.455 nan 8.290 nan 0.000 0.533 224 M N 1.491 121.107 119.600 0.026 0.000 2.246 224 M HA 0.212 4.692 4.480 -0.000 0.000 0.350 224 M C 1.203 177.527 176.300 0.040 0.000 1.406 224 M CA 0.262 55.582 55.300 0.034 0.000 1.089 224 M CB 0.565 33.189 32.600 0.040 0.000 1.782 224 M HN 0.430 nan 8.290 nan 0.000 0.457 225 K N 2.256 122.679 120.400 0.039 0.000 2.180 225 K HA 0.127 4.446 4.320 -0.000 0.000 0.251 225 K C -0.506 176.120 176.600 0.043 0.000 1.014 225 K CA -0.645 55.666 56.287 0.039 0.000 0.913 225 K CB 0.560 33.081 32.500 0.036 0.000 1.008 225 K HN 0.520 nan 8.250 nan 0.000 0.490 226 D N -0.276 120.148 120.400 0.040 0.000 2.372 226 D HA 0.212 4.852 4.640 -0.000 0.000 0.243 226 D C 0.923 177.247 176.300 0.040 0.000 1.121 226 D CA 1.463 55.488 54.000 0.041 0.000 0.898 226 D CB 0.503 41.325 40.800 0.037 0.000 1.202 226 D HN 0.778 nan 8.370 nan 0.000 0.428 227 G N 1.777 110.603 108.800 0.043 0.000 2.179 227 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.260 227 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.260 227 G C 0.377 175.308 174.900 0.050 0.000 0.977 227 G CA 0.590 45.715 45.100 0.042 0.000 0.641 227 G HN 0.768 nan 8.290 nan 0.000 0.533 228 Q N 0.977 120.811 119.800 0.056 0.000 2.361 228 Q HA 0.521 4.861 4.340 -0.000 0.000 0.276 228 Q C 0.688 176.740 176.000 0.086 0.000 1.022 228 Q CA 0.391 56.232 55.803 0.063 0.000 0.898 228 Q CB 0.304 29.078 28.738 0.061 0.000 1.246 228 Q HN 0.558 nan 8.270 nan 0.000 0.410 229 R N 3.702 124.255 120.500 0.087 0.000 2.532 229 R HA 0.582 4.922 4.340 -0.000 0.000 0.295 229 R C -0.617 175.767 176.300 0.140 0.000 0.968 229 R CA -0.705 55.466 56.100 0.118 0.000 0.916 229 R CB 1.218 31.574 30.300 0.093 0.000 1.124 229 R HN 0.651 nan 8.270 nan 0.000 0.463 230 I N 2.968 123.674 120.570 0.226 0.000 2.476 230 I HA 0.207 4.377 4.170 -0.000 0.000 0.281 230 I C -0.598 175.739 176.117 0.367 0.000 1.040 230 I CA -0.901 60.546 61.300 0.246 0.000 1.094 230 I CB 2.011 40.178 38.000 0.278 0.000 1.219 230 I HN 0.225 nan 8.210 nan 0.000 0.450 231 V N 6.084 126.112 119.914 0.190 0.000 2.432 231 V HA 0.302 4.422 4.120 -0.000 0.000 0.275 231 V C -0.412 175.736 176.094 0.090 0.000 1.043 231 V CA -0.309 62.105 62.300 0.190 0.000 0.925 231 V CB 0.922 32.797 31.823 0.086 0.000 0.985 231 V HN 0.365 nan 8.190 nan 0.000 0.466 232 F N 3.784 123.816 119.950 0.136 0.000 2.293 232 F HA 0.466 4.993 4.527 -0.000 0.000 0.370 232 F C 0.497 176.334 175.800 0.062 0.000 1.090 232 F CA -0.970 57.102 58.000 0.120 0.000 1.133 232 F CB 1.253 40.370 39.000 0.194 0.000 1.360 232 F HN 0.353 nan 8.300 nan 0.000 0.489 233 K N 1.869 122.324 120.400 0.092 0.000 2.484 233 K HA 0.345 4.665 4.320 -0.000 0.000 0.280 233 K C 1.204 177.853 176.600 0.081 0.000 1.013 233 K CA 1.033 57.360 56.287 0.066 0.000 1.029 233 K CB 0.226 32.737 32.500 0.019 0.000 0.902 233 K HN 0.801 nan 8.250 nan 0.000 0.481 234 G N 3.663 112.502 108.800 0.064 0.000 2.196 234 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.268 234 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.268 234 G C 0.573 175.509 174.900 0.060 0.000 0.975 234 G CA 0.624 45.755 45.100 0.053 0.000 0.648 234 G HN 0.707 nan 8.290 nan 0.000 0.538 235 E N 0.283 120.537 120.200 0.089 0.000 2.482 235 E HA 0.296 4.646 4.350 -0.000 0.000 0.196 235 E C 1.926 178.542 176.600 0.026 0.000 1.047 235 E CA 0.730 57.175 56.400 0.075 0.000 0.869 235 E CB -0.020 29.755 29.700 0.125 0.000 0.836 235 E HN 0.867 nan 8.360 nan 0.000 0.520 236 A N 1.477 124.307 122.820 0.016 0.000 2.281 236 A HA 0.027 4.347 4.320 -0.000 0.000 0.271 236 A C 0.412 177.993 177.584 -0.005 0.000 1.196 236 A CA -0.362 51.670 52.037 -0.008 0.000 0.807 236 A CB 0.205 19.199 19.000 -0.009 0.000 1.138 236 A HN -0.028 nan 8.150 nan 0.000 0.506 237 D N 0.256 120.649 120.400 -0.012 0.000 2.378 237 D HA 0.267 4.907 4.640 -0.000 0.000 0.238 237 D C -0.060 176.240 176.300 -0.001 0.000 1.180 237 D CA 0.843 54.839 54.000 -0.008 0.000 0.895 237 D CB 0.425 41.219 40.800 -0.010 0.000 1.192 237 D HN 0.548 nan 8.370 nan 0.000 0.438 238 Q N -0.932 118.868 119.800 0.000 0.000 2.389 238 Q HA 0.752 5.092 4.340 -0.000 0.000 0.277 238 Q C -1.724 174.278 176.000 0.002 0.000 1.082 238 Q CA -1.300 54.505 55.803 0.003 0.000 0.810 238 Q CB 2.381 31.122 28.738 0.005 0.000 1.374 238 Q HN 0.408 nan 8.270 nan 0.000 0.422 239 A N 1.530 124.352 122.820 0.002 0.000 2.549 239 A HA 0.729 5.049 4.320 -0.000 0.000 0.297 239 A C -2.814 174.772 177.584 0.002 0.000 1.061 239 A CA -1.792 50.246 52.037 0.002 0.000 0.690 239 A CB 1.438 20.438 19.000 0.001 0.000 1.287 239 A HN 0.559 nan 8.150 nan 0.000 0.402 240 P HA 0.146 nan 4.420 nan 0.000 0.260 240 P C -0.099 177.202 177.300 0.002 0.000 1.207 240 P CA 1.614 64.716 63.100 0.002 0.000 0.780 240 P CB 0.288 31.989 31.700 0.002 0.000 0.789 241 D N 0.144 120.546 120.400 0.003 0.000 1.616 241 D HA -0.116 4.524 4.640 -0.000 0.000 0.233 241 D C -0.560 175.742 176.300 0.004 0.000 0.929 241 D CA 0.277 54.279 54.000 0.003 0.000 1.134 241 D CB -1.536 39.265 40.800 0.002 0.000 1.434 241 D HN 0.194 nan 8.370 nan 0.000 0.733 242 V N 2.433 122.350 119.914 0.004 0.000 2.607 242 V HA 0.375 4.495 4.120 -0.000 0.000 0.289 242 V C 1.062 177.160 176.094 0.006 0.000 1.053 242 V CA -0.607 61.696 62.300 0.005 0.000 0.996 242 V CB 1.591 33.417 31.823 0.004 0.000 0.995 242 V HN 0.177 nan 8.190 nan 0.000 0.476 243 I N 6.880 127.454 120.570 0.006 0.000 2.308 243 I HA 0.237 4.407 4.170 -0.000 0.000 0.293 243 I C -1.839 174.283 176.117 0.009 0.000 1.078 243 I CA -2.207 59.098 61.300 0.008 0.000 1.292 243 I CB 0.976 38.981 38.000 0.008 0.000 1.423 243 I HN 0.448 nan 8.210 nan 0.000 0.493 244 P HA -0.007 nan 4.420 nan 0.000 0.265 244 P C 0.327 177.634 177.300 0.013 0.000 1.187 244 P CA 0.150 63.256 63.100 0.011 0.000 0.766 244 P CB 0.986 32.694 31.700 0.013 0.000 0.820 245 G N 2.481 111.287 108.800 0.010 0.000 2.508 245 G HA2 0.206 4.166 3.960 -0.000 0.000 0.278 245 G HA3 0.206 4.166 3.960 -0.000 0.000 0.278 245 G C -0.473 174.438 174.900 0.019 0.000 1.389 245 G CA -0.471 44.636 45.100 0.011 0.000 1.050 245 G HN 0.455 nan 8.290 nan 0.000 0.522 246 D N -1.263 119.149 120.400 0.021 0.000 2.326 246 D HA 0.416 5.056 4.640 -0.000 0.000 0.251 246 D C -0.528 175.778 176.300 0.010 0.000 1.023 246 D CA -0.225 53.800 54.000 0.041 0.000 0.966 246 D CB 2.221 43.055 40.800 0.057 0.000 1.156 246 D HN 0.020 nan 8.370 nan 0.000 0.494 247 V N 1.567 121.500 119.914 0.031 0.000 2.328 247 V HA 0.204 4.324 4.120 -0.000 0.000 0.278 247 V C 0.004 176.031 176.094 -0.112 0.000 1.021 247 V CA -0.652 61.572 62.300 -0.126 0.000 0.838 247 V CB 1.422 33.133 31.823 -0.188 0.000 0.999 247 V HN 0.239 nan 8.190 nan 0.000 0.447 248 V N 6.154 125.953 119.914 -0.191 0.000 2.347 248 V HA 0.503 4.622 4.120 -0.000 0.000 0.280 248 V C -0.399 175.593 176.094 -0.170 0.000 1.021 248 V CA -0.484 61.781 62.300 -0.059 0.000 0.847 248 V CB 1.137 32.963 31.823 0.006 0.000 0.990 248 V HN 0.617 nan 8.190 nan 0.000 0.444 249 F N 5.006 125.042 119.950 0.143 0.000 2.399 249 F HA 0.685 5.212 4.527 0.000 0.000 0.334 249 F C -0.042 175.819 175.800 0.101 0.000 1.097 249 F CA -0.773 57.305 58.000 0.130 0.000 1.076 249 F CB 1.518 40.597 39.000 0.131 0.000 1.162 249 F HN 0.223 nan 8.300 nan 0.000 0.495 250 I N 2.860 123.572 120.570 0.236 0.000 2.439 250 I HA 0.248 4.418 4.170 -0.000 0.000 0.285 250 I C -0.719 175.472 176.117 0.122 0.000 1.021 250 I CA -0.599 60.786 61.300 0.142 0.000 1.091 250 I CB 1.626 39.671 38.000 0.075 0.000 1.242 250 I HN 0.191 nan 8.210 nan 0.000 0.439 251 V N 4.822 124.804 119.914 0.113 0.000 2.493 251 V HA 0.118 4.238 4.120 -0.000 0.000 0.292 251 V C 0.688 176.818 176.094 0.061 0.000 1.016 251 V CA 0.223 62.575 62.300 0.086 0.000 1.097 251 V CB 0.690 32.559 31.823 0.076 0.000 0.947 251 V HN 0.784 nan 8.190 nan 0.000 0.479 252 S N 4.036 119.766 115.700 0.050 0.000 2.437 252 S HA 0.305 4.775 4.470 -0.000 0.000 0.305 252 S C -0.201 174.423 174.600 0.040 0.000 1.109 252 S CA -0.732 57.489 58.200 0.036 0.000 1.099 252 S CB 0.897 64.108 63.200 0.018 0.000 1.004 252 S HN 0.875 nan 8.310 nan 0.000 0.475 253 E N 4.215 124.440 120.200 0.041 0.000 2.070 253 E HA 0.141 4.491 4.350 -0.000 0.000 0.282 253 E C 0.088 176.718 176.600 0.051 0.000 1.104 253 E CA -0.301 56.129 56.400 0.049 0.000 0.876 253 E CB 0.423 30.152 29.700 0.048 0.000 1.055 253 E HN 0.520 nan 8.360 nan 0.000 0.401 254 R N 4.329 124.863 120.500 0.057 0.000 2.643 254 R HA 0.127 4.467 4.340 -0.000 0.000 0.270 254 R C -2.050 174.293 176.300 0.071 0.000 1.061 254 R CA -1.291 54.841 56.100 0.053 0.000 1.107 254 R CB 0.230 30.560 30.300 0.049 0.000 0.999 254 R HN 0.450 nan 8.270 nan 0.000 0.460 255 P HA -0.029 nan 4.420 nan 0.000 0.269 255 P C -0.959 176.397 177.300 0.093 0.000 1.215 255 P CA 0.336 63.476 63.100 0.065 0.000 0.780 255 P CB 0.522 32.239 31.700 0.029 0.000 0.898 256 H N 1.690 120.779 119.070 0.031 0.000 2.690 256 H HA 0.211 4.767 4.556 -0.000 0.000 0.368 256 H C 0.406 175.746 175.328 0.020 0.000 1.150 256 H CA -0.719 55.357 56.048 0.046 0.000 1.174 256 H CB 1.934 31.755 29.762 0.097 0.000 1.684 256 H HN 0.258 nan 8.280 nan 0.000 0.538 257 K N 0.962 121.206 120.400 -0.261 0.000 2.458 257 K HA 0.203 4.523 4.320 -0.000 0.000 0.194 257 K C 0.378 176.980 176.600 0.004 0.000 1.024 257 K CA 0.541 56.764 56.287 -0.106 0.000 1.108 257 K CB 0.629 33.031 32.500 -0.163 0.000 0.846 257 K HN 0.203 nan 8.250 nan 0.000 0.518 258 S N -1.239 114.627 115.700 0.275 0.000 2.590 258 S HA 0.373 4.843 4.470 -0.000 0.000 0.281 258 S C -0.696 173.681 174.600 -0.371 0.000 1.068 258 S CA -0.631 57.513 58.200 -0.093 0.000 1.193 258 S CB 0.137 63.227 63.200 -0.183 0.000 1.040 258 S HN 0.189 nan 8.310 nan 0.000 0.544 259 F N 1.774 121.789 119.950 0.109 0.000 2.593 259 F HA 0.637 5.164 4.527 -0.000 0.000 0.320 259 F C -0.154 175.612 175.800 -0.056 0.000 1.060 259 F CA -0.909 57.044 58.000 -0.079 0.000 0.940 259 F CB 1.361 40.174 39.000 -0.311 0.000 1.268 259 F HN -0.278 nan 8.300 nan 0.000 0.475 260 K N 1.300 121.796 120.400 0.161 0.000 2.378 260 K HA 0.584 4.904 4.320 -0.000 0.000 0.252 260 K C -1.114 175.528 176.600 0.071 0.000 0.931 260 K CA -0.952 55.386 56.287 0.085 0.000 0.794 260 K CB 2.114 34.642 32.500 0.046 0.000 1.181 260 K HN 0.698 nan 8.250 nan 0.000 0.425 261 R N 1.908 122.435 120.500 0.044 0.000 2.428 261 R HA 0.210 4.549 4.340 -0.000 0.000 0.294 261 R C -1.343 174.976 176.300 0.033 0.000 1.000 261 R CA -0.299 55.817 56.100 0.028 0.000 0.960 261 R CB 1.025 31.335 30.300 0.017 0.000 1.076 261 R HN 0.490 nan 8.270 nan 0.000 0.475 262 D N 3.437 123.858 120.400 0.034 0.000 2.402 262 D HA 0.329 4.969 4.640 -0.000 0.000 0.252 262 D C 0.470 176.792 176.300 0.036 0.000 1.294 262 D CA 0.749 54.770 54.000 0.034 0.000 0.948 262 D CB 1.132 41.954 40.800 0.037 0.000 1.202 262 D HN 0.746 nan 8.370 nan 0.000 0.561 263 G N 4.418 113.239 108.800 0.034 0.000 2.622 263 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.307 263 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.307 263 G C 0.476 175.401 174.900 0.042 0.000 1.226 263 G CA 0.422 45.544 45.100 0.036 0.000 0.997 263 G HN 0.548 nan 8.290 nan 0.000 0.551 264 D N 2.434 122.863 120.400 0.049 0.000 2.395 264 D HA 0.276 4.916 4.640 -0.000 0.000 0.226 264 D C 0.153 176.496 176.300 0.072 0.000 1.146 264 D CA 0.281 54.319 54.000 0.063 0.000 0.830 264 D CB 0.041 40.885 40.800 0.073 0.000 0.958 264 D HN 0.366 nan 8.370 nan 0.000 0.501 265 D N -0.027 120.406 120.400 0.056 0.000 2.525 265 D HA 0.464 5.104 4.640 -0.000 0.000 0.249 265 D C 0.166 176.483 176.300 0.028 0.000 1.072 265 D CA -0.511 53.522 54.000 0.055 0.000 1.067 265 D CB 2.035 42.871 40.800 0.061 0.000 1.282 265 D HN -0.093 nan 8.370 nan 0.000 0.587 266 L N 0.642 121.881 121.223 0.027 0.000 2.410 266 L HA 0.413 4.753 4.340 -0.000 0.000 0.270 266 L C -0.912 176.035 176.870 0.129 0.000 0.983 266 L CA -0.965 53.888 54.840 0.022 0.000 0.822 266 L CB 2.313 44.279 42.059 -0.154 0.000 1.285 266 L HN -0.005 nan 8.230 nan 0.000 0.409 267 V N 2.875 122.886 119.914 0.162 0.000 2.398 267 V HA 0.360 4.480 4.120 -0.000 0.000 0.286 267 V C -1.135 175.072 176.094 0.189 0.000 1.026 267 V CA -0.623 61.762 62.300 0.140 0.000 0.868 267 V CB 1.540 33.404 31.823 0.068 0.000 0.982 267 V HN 0.515 nan 8.190 nan 0.000 0.443 268 Y N 3.283 123.578 120.300 -0.007 0.000 2.338 268 Y HA 0.446 4.996 4.550 0.000 0.000 0.333 268 Y C -0.038 175.745 175.900 -0.195 0.000 0.968 268 Y CA -0.597 57.421 58.100 -0.136 0.000 1.123 268 Y CB 1.571 39.961 38.460 -0.117 0.000 1.165 268 Y HN 0.689 nan 8.280 nan 0.000 0.452 269 E N 5.310 125.097 120.200 -0.689 0.000 2.089 269 E HA 0.535 4.885 4.350 -0.000 0.000 0.284 269 E C -1.375 174.789 176.600 -0.727 0.000 1.023 269 E CA -0.327 55.742 56.400 -0.551 0.000 0.819 269 E CB 0.798 30.270 29.700 -0.380 0.000 1.076 269 E HN 0.774 nan 8.360 nan 0.000 0.396 270 A N 4.916 127.429 122.820 -0.511 0.000 2.305 270 A HA 0.362 4.682 4.320 -0.000 0.000 0.322 270 A C -0.322 177.120 177.584 -0.237 0.000 1.187 270 A CA -0.633 51.227 52.037 -0.294 0.000 0.825 270 A CB 0.691 19.517 19.000 -0.290 0.000 1.164 270 A HN 0.684 nan 8.150 nan 0.000 0.498 271 E N 1.985 122.117 120.200 -0.114 0.000 2.081 271 E HA 0.471 4.821 4.350 -0.000 0.000 0.281 271 E C -1.037 175.547 176.600 -0.026 0.000 0.986 271 E CA 0.067 56.431 56.400 -0.059 0.000 0.796 271 E CB 1.257 30.935 29.700 -0.037 0.000 1.085 271 E HN 0.582 nan 8.360 nan 0.000 0.398 272 I N 2.030 122.590 120.570 -0.016 0.000 2.740 272 I HA 0.205 4.375 4.170 -0.000 0.000 0.303 272 I C -0.036 176.087 176.117 0.009 0.000 1.044 272 I CA -1.051 60.246 61.300 -0.005 0.000 1.064 272 I CB 1.879 39.871 38.000 -0.014 0.000 1.249 272 I HN 0.342 nan 8.210 nan 0.000 0.433 273 D N 2.895 123.304 120.400 0.015 0.000 2.362 273 D HA 0.060 4.700 4.640 -0.000 0.000 0.242 273 D C 0.851 177.152 176.300 0.001 0.000 1.132 273 D CA -0.225 53.782 54.000 0.012 0.000 0.907 273 D CB 1.367 42.179 40.800 0.020 0.000 1.195 273 D HN 0.312 nan 8.370 nan 0.000 0.429 274 L N 2.596 123.818 121.223 -0.001 0.000 2.079 274 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 274 L C 1.864 178.728 176.870 -0.010 0.000 1.081 274 L CA 1.512 56.347 54.840 -0.009 0.000 0.752 274 L CB -0.555 41.500 42.059 -0.006 0.000 0.896 274 L HN 0.420 nan 8.230 nan 0.000 0.433 275 L N -0.943 120.279 121.223 -0.002 0.000 2.017 275 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 275 L C 2.344 179.213 176.870 -0.001 0.000 1.073 275 L CA 2.475 57.314 54.840 -0.000 0.000 0.745 275 L CB -1.127 40.936 42.059 0.006 0.000 0.894 275 L HN 0.371 nan 8.230 nan 0.000 0.432 276 T N -0.077 114.480 114.554 0.004 0.000 2.684 276 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 276 T C 1.917 176.605 174.700 -0.020 0.000 1.036 276 T CA 1.437 63.541 62.100 0.007 0.000 1.148 276 T CB -0.721 68.161 68.868 0.022 0.000 0.863 276 T HN 0.501 nan 8.240 nan 0.000 0.436 277 A N 0.601 123.397 122.820 -0.040 0.000 1.972 277 A HA -0.006 4.314 4.320 -0.000 0.000 0.219 277 A C 2.224 179.769 177.584 -0.066 0.000 1.169 277 A CA 1.179 53.168 52.037 -0.080 0.000 0.635 277 A CB -0.575 18.375 19.000 -0.084 0.000 0.810 277 A HN 0.424 nan 8.150 nan 0.000 0.446 278 I N -1.577 118.969 120.570 -0.040 0.000 2.703 278 I HA 0.149 4.319 4.170 -0.000 0.000 0.259 278 I C 2.268 178.371 176.117 -0.024 0.000 1.151 278 I CA 1.058 62.339 61.300 -0.032 0.000 1.470 278 I CB 0.044 38.030 38.000 -0.023 0.000 1.112 278 I HN 0.229 nan 8.210 nan 0.000 0.437 279 A N -0.406 122.404 122.820 -0.016 0.000 2.197 279 A HA 0.621 4.940 4.320 -0.000 0.000 0.210 279 A C 1.285 178.866 177.584 -0.005 0.000 1.180 279 A CA 0.467 52.500 52.037 -0.007 0.000 0.846 279 A CB -0.667 18.334 19.000 0.000 0.000 0.884 279 A HN 0.544 nan 8.150 nan 0.000 0.487 280 G N -2.322 106.472 108.800 -0.009 0.000 2.781 280 G HA2 0.468 4.428 3.960 -0.000 0.000 0.683 280 G HA3 0.468 4.428 3.960 -0.000 0.000 0.683 280 G C 0.298 175.212 174.900 0.024 0.000 1.390 280 G CA -0.281 44.819 45.100 -0.001 0.000 0.850 280 G HN 2.273 nan 8.290 nan 0.000 0.557 281 G N -0.682 108.146 108.800 0.047 0.000 2.341 281 G HA2 0.583 4.543 3.960 -0.000 0.000 0.293 281 G HA3 0.583 4.543 3.960 -0.000 0.000 0.293 281 G C -0.416 174.556 174.900 0.119 0.000 1.298 281 G CA 0.295 45.438 45.100 0.071 0.000 0.868 281 G HN 0.896 nan 8.290 nan 0.000 0.540 282 E N -1.172 119.106 120.200 0.129 0.000 2.766 282 E HA 0.644 4.994 4.350 -0.000 0.000 0.261 282 E C -0.534 176.254 176.600 0.313 0.000 1.427 282 E CA 0.398 56.901 56.400 0.172 0.000 1.085 282 E CB 0.801 30.572 29.700 0.119 0.000 1.074 282 E HN 1.202 nan 8.360 nan 0.000 0.651 283 F N -1.569 118.441 119.950 0.101 0.000 2.690 283 F HA 0.405 4.932 4.527 0.000 0.000 0.314 283 F C -2.230 173.648 175.800 0.129 0.000 1.057 283 F CA -0.599 57.477 58.000 0.126 0.000 0.998 283 F CB -0.155 38.939 39.000 0.155 0.000 1.249 283 F HN 0.428 nan 8.300 nan 0.000 0.486 284 A N 6.130 128.768 122.820 -0.303 0.000 2.475 284 A HA 0.941 5.261 4.320 -0.000 0.000 0.301 284 A C -1.987 175.392 177.584 -0.343 0.000 1.059 284 A CA -0.440 51.383 52.037 -0.355 0.000 0.710 284 A CB 2.046 21.126 19.000 0.134 0.000 1.288 284 A HN 1.699 nan 8.150 nan 0.000 0.408 285 L N -1.426 119.492 121.223 -0.508 0.000 2.409 285 L HA 0.750 5.090 4.340 -0.000 0.000 0.255 285 L C -0.550 175.775 176.870 -0.908 0.000 1.027 285 L CA -0.635 53.799 54.840 -0.677 0.000 0.834 285 L CB 1.183 42.649 42.059 -0.989 0.000 1.426 285 L HN 0.908 nan 8.230 nan 0.000 0.411 286 E N 1.366 120.975 120.200 -0.984 0.000 2.055 286 E HA 0.205 4.555 4.350 -0.000 0.000 0.274 286 E C -0.688 175.725 176.600 -0.310 0.000 0.949 286 E CA -0.478 55.337 56.400 -0.975 0.000 0.775 286 E CB 0.499 29.647 29.700 -0.919 0.000 1.097 286 E HN 0.643 nan 8.360 nan 0.000 0.404 287 H N 3.136 121.979 119.070 -0.378 0.000 2.757 287 H HA -0.018 4.538 4.556 0.000 0.000 0.370 287 H C 1.433 176.498 175.328 -0.439 0.000 1.172 287 H CA 0.561 56.381 56.048 -0.379 0.000 1.426 287 H CB 1.419 30.928 29.762 -0.422 0.000 1.438 287 H HN 0.501 nan 8.280 nan 0.000 0.612 288 V N 1.123 120.511 119.914 -0.877 0.000 2.688 288 V HA -0.137 3.983 4.120 -0.000 0.000 0.256 288 V C 1.089 176.888 176.094 -0.492 0.000 1.084 288 V CA 1.302 63.214 62.300 -0.647 0.000 1.103 288 V CB -1.002 30.321 31.823 -0.834 0.000 0.688 288 V HN 0.560 nan 8.190 nan 0.000 0.480 289 S N 0.334 115.727 115.700 -0.511 0.000 2.422 289 S HA 0.598 5.068 4.470 -0.000 0.000 0.298 289 S C 1.432 175.950 174.600 -0.137 0.000 1.118 289 S CA 0.017 58.016 58.200 -0.335 0.000 1.083 289 S CB 0.955 63.945 63.200 -0.350 0.000 0.971 289 S HN 0.726 nan 8.310 nan 0.000 0.478 290 G N 2.439 111.210 108.800 -0.049 0.000 3.210 290 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.226 290 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.226 290 G C 0.255 175.183 174.900 0.047 0.000 1.061 290 G CA 0.980 46.089 45.100 0.015 0.000 0.705 290 G HN 0.821 nan 8.290 nan 0.000 0.676 291 D N -0.501 119.899 120.400 0.001 0.000 2.455 291 D HA 0.117 4.757 4.640 -0.000 0.000 0.241 291 D C -0.077 176.235 176.300 0.020 0.000 1.138 291 D CA 0.115 54.135 54.000 0.033 0.000 0.877 291 D CB 0.633 41.404 40.800 -0.048 0.000 1.187 291 D HN 0.232 nan 8.370 nan 0.000 0.451 292 W N 1.436 122.706 121.300 -0.049 0.000 2.381 292 W HA 0.393 5.052 4.660 -0.000 0.000 0.329 292 W C -0.159 176.308 176.519 -0.087 0.000 1.157 292 W CA -0.574 56.737 57.345 -0.057 0.000 1.240 292 W CB 0.734 30.163 29.460 -0.051 0.000 1.199 292 W HN 0.134 nan 8.180 nan 0.000 0.579 293 L N 4.167 125.386 121.223 -0.005 0.000 2.372 293 L HA 0.393 4.733 4.340 -0.000 0.000 0.274 293 L C -0.572 176.228 176.870 -0.116 0.000 0.988 293 L CA -0.769 54.028 54.840 -0.073 0.000 0.833 293 L CB 0.947 42.918 42.059 -0.146 0.000 1.236 293 L HN 0.236 nan 8.230 nan 0.000 0.410 294 K N 4.088 124.452 120.400 -0.060 0.000 2.201 294 K HA 0.645 4.965 4.320 -0.000 0.000 0.278 294 K C -1.143 175.397 176.600 -0.100 0.000 1.027 294 K CA -0.692 55.545 56.287 -0.082 0.000 0.909 294 K CB 2.071 34.570 32.500 -0.002 0.000 1.062 294 K HN 0.307 nan 8.250 nan 0.000 0.465 295 V N 1.550 121.377 119.914 -0.144 0.000 2.604 295 V HA 0.474 4.594 4.120 -0.000 0.000 0.305 295 V C 0.227 176.450 176.094 0.215 0.000 1.043 295 V CA -0.912 61.414 62.300 0.044 0.000 0.888 295 V CB 1.975 33.868 31.823 0.116 0.000 0.995 295 V HN 0.948 nan 8.190 nan 0.000 0.429 296 G N 4.349 113.254 108.800 0.175 0.000 2.415 296 G HA2 0.792 4.752 3.960 -0.000 0.000 0.327 296 G HA3 0.792 4.752 3.960 -0.000 0.000 0.327 296 G C -0.841 174.147 174.900 0.148 0.000 1.182 296 G CA -0.557 44.637 45.100 0.157 0.000 0.924 296 G HN 0.891 nan 8.290 nan 0.000 0.470 297 I N 0.222 120.861 120.570 0.115 0.000 2.647 297 I HA 0.737 4.907 4.170 -0.000 0.000 0.295 297 I C -0.023 176.100 176.117 0.009 0.000 1.078 297 I CA -1.357 59.970 61.300 0.044 0.000 1.048 297 I CB 2.145 40.133 38.000 -0.020 0.000 1.239 297 I HN 0.428 nan 8.210 nan 0.000 0.421 298 V N 1.824 121.731 119.914 -0.010 0.000 2.904 298 V HA 0.595 4.715 4.120 -0.000 0.000 0.305 298 V C -2.413 173.659 176.094 -0.036 0.000 1.067 298 V CA -2.097 60.196 62.300 -0.013 0.000 1.044 298 V CB 0.210 32.028 31.823 -0.008 0.000 1.050 298 V HN 0.677 nan 8.190 nan 0.000 0.475 299 P HA 0.175 nan 4.420 nan 0.000 0.261 299 P C 1.114 178.385 177.300 -0.048 0.000 1.173 299 P CA 2.018 65.097 63.100 -0.035 0.000 0.760 299 P CB 0.370 32.058 31.700 -0.021 0.000 0.783 300 G N 2.874 111.636 108.800 -0.063 0.000 2.353 300 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.258 300 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.258 300 G C 1.296 176.139 174.900 -0.094 0.000 1.013 300 G CA 0.802 45.860 45.100 -0.069 0.000 0.622 300 G HN 0.614 nan 8.290 nan 0.000 0.535 301 E N 0.201 120.340 120.200 -0.102 0.000 2.136 301 E HA -0.162 4.188 4.350 -0.000 0.000 0.202 301 E C 2.221 178.707 176.600 -0.190 0.000 1.019 301 E CA 2.212 58.540 56.400 -0.119 0.000 0.819 301 E CB -0.323 29.311 29.700 -0.111 0.000 0.739 301 E HN 0.587 nan 8.360 nan 0.000 0.458 302 V N 1.403 121.136 119.914 -0.301 0.000 3.354 302 V HA -0.021 4.099 4.120 -0.000 0.000 0.258 302 V C 2.130 178.058 176.094 -0.277 0.000 1.159 302 V CA 0.828 62.840 62.300 -0.480 0.000 1.125 302 V CB -0.228 31.027 31.823 -0.947 0.000 0.774 302 V HN 0.506 nan 8.190 nan 0.000 0.464 303 I N -0.525 119.946 120.570 -0.166 0.000 2.756 303 I HA 0.160 4.330 4.170 -0.000 0.000 0.262 303 I C 1.247 177.334 176.117 -0.050 0.000 1.225 303 I CA 0.500 61.746 61.300 -0.090 0.000 1.472 303 I CB -0.496 37.464 38.000 -0.067 0.000 1.094 303 I HN 0.146 nan 8.210 nan 0.000 0.454 304 A N 2.404 125.195 122.820 -0.048 0.000 2.483 304 A HA 0.401 4.721 4.320 -0.000 0.000 0.238 304 A C -2.248 175.336 177.584 -0.001 0.000 1.070 304 A CA -0.907 51.118 52.037 -0.020 0.000 0.770 304 A CB -0.733 18.256 19.000 -0.017 0.000 1.008 304 A HN 0.210 nan 8.150 nan 0.000 0.497 305 P HA 0.359 nan 4.420 nan 0.000 0.271 305 P C 0.954 178.268 177.300 0.023 0.000 1.220 305 P CA 1.340 64.449 63.100 0.014 0.000 0.768 305 P CB 0.895 32.600 31.700 0.008 0.000 0.848 306 G N 2.316 111.136 108.800 0.034 0.000 2.205 306 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.261 306 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.261 306 G C 0.401 175.338 174.900 0.061 0.000 0.980 306 G CA -0.169 44.956 45.100 0.041 0.000 0.632 306 G HN 0.560 nan 8.290 nan 0.000 0.533 307 M N 0.528 120.168 119.600 0.067 0.000 2.240 307 M HA 0.331 4.811 4.480 -0.000 0.000 0.346 307 M C 0.368 176.767 176.300 0.166 0.000 1.236 307 M CA 0.934 56.286 55.300 0.087 0.000 0.986 307 M CB 0.175 32.801 32.600 0.043 0.000 1.786 307 M HN 0.304 nan 8.290 nan 0.000 0.457 308 R N 3.542 124.137 120.500 0.159 0.000 2.575 308 R HA 0.428 4.768 4.340 -0.000 0.000 0.293 308 R C -1.039 175.393 176.300 0.221 0.000 0.983 308 R CA -0.548 55.669 56.100 0.194 0.000 0.887 308 R CB 1.651 32.022 30.300 0.118 0.000 1.184 308 R HN 0.619 nan 8.270 nan 0.000 0.445 309 K N 2.023 122.619 120.400 0.327 0.000 2.138 309 K HA 0.587 4.907 4.320 -0.000 0.000 0.263 309 K C -1.016 175.704 176.600 0.200 0.000 0.965 309 K CA -0.642 55.814 56.287 0.281 0.000 0.868 309 K CB 1.311 34.072 32.500 0.435 0.000 1.083 309 K HN 0.312 nan 8.250 nan 0.000 0.443 310 V N 5.929 125.933 119.914 0.150 0.000 2.444 310 V HA 0.405 4.525 4.120 -0.000 0.000 0.294 310 V C -0.362 175.798 176.094 0.109 0.000 1.022 310 V CA -0.766 61.605 62.300 0.119 0.000 0.850 310 V CB 1.309 33.188 31.823 0.093 0.000 0.992 310 V HN 0.664 nan 8.190 nan 0.000 0.426 311 I N 4.170 124.804 120.570 0.106 0.000 2.354 311 I HA 0.400 4.570 4.170 -0.000 0.000 0.286 311 I C 0.998 177.159 176.117 0.074 0.000 1.007 311 I CA -0.582 60.771 61.300 0.088 0.000 1.167 311 I CB 1.464 39.516 38.000 0.086 0.000 1.320 311 I HN 0.577 nan 8.210 nan 0.000 0.458 312 E N 4.453 124.693 120.200 0.067 0.000 3.375 312 E HA -0.259 4.091 4.350 -0.000 0.000 0.415 312 E C 1.365 178.015 176.600 0.083 0.000 1.395 312 E CA 1.712 58.153 56.400 0.069 0.000 1.792 312 E CB -0.710 29.025 29.700 0.058 0.000 1.174 312 E HN 0.844 nan 8.360 nan 0.000 0.416 313 G N 0.952 109.806 108.800 0.090 0.000 3.741 313 G HA2 0.113 4.073 3.960 -0.000 0.000 0.263 313 G HA3 0.113 4.073 3.960 -0.000 0.000 0.263 313 G C 0.339 175.276 174.900 0.060 0.000 1.175 313 G CA -0.294 44.890 45.100 0.140 0.000 1.642 313 G HN -0.035 nan 8.290 nan 0.000 0.644 314 K N 0.961 121.385 120.400 0.041 0.000 2.514 314 K HA 0.201 4.521 4.320 -0.000 0.000 0.207 314 K C 0.859 177.566 176.600 0.178 0.000 1.035 314 K CA -0.238 56.047 56.287 -0.003 0.000 1.113 314 K CB 1.490 33.993 32.500 0.005 0.000 0.846 314 K HN 0.271 nan 8.250 nan 0.000 0.491 315 G N 1.329 110.208 108.800 0.131 0.000 4.332 315 G HA2 0.414 4.374 3.960 -0.000 0.000 0.321 315 G HA3 0.414 4.374 3.960 -0.000 0.000 0.321 315 G C -0.301 174.678 174.900 0.132 0.000 1.439 315 G CA -0.346 44.814 45.100 0.101 0.000 0.900 315 G HN -0.040 nan 8.290 nan 0.000 0.515 316 M N -1.061 118.668 119.600 0.216 0.000 4.055 316 M HA -0.090 4.390 4.480 -0.000 0.000 0.157 316 M C -3.006 173.503 176.300 0.349 0.000 1.531 316 M CA -0.499 54.955 55.300 0.256 0.000 1.097 316 M CB -1.272 31.404 32.600 0.126 0.000 1.345 316 M HN 0.270 nan 8.290 nan 0.000 0.190 317 P HA 0.452 nan 4.420 nan 0.000 0.271 317 P C -0.428 176.887 177.300 0.026 0.000 1.218 317 P CA -0.160 63.028 63.100 0.146 0.000 0.780 317 P CB 0.498 32.194 31.700 -0.007 0.000 0.901 318 I N 4.391 124.920 120.570 -0.069 0.000 2.312 318 I HA 0.219 4.389 4.170 -0.000 0.000 0.290 318 I C -1.483 174.619 176.117 -0.025 0.000 1.008 318 I CA -2.330 58.964 61.300 -0.010 0.000 1.226 318 I CB 1.427 39.454 38.000 0.045 0.000 1.371 318 I HN 0.249 nan 8.210 nan 0.000 0.468 319 P HA -0.223 nan 4.420 nan 0.000 0.210 319 P C 0.040 177.342 177.300 0.002 0.000 1.151 319 P CA 1.469 64.567 63.100 -0.002 0.000 0.949 319 P CB 0.123 31.832 31.700 0.015 0.000 0.786 320 K N -0.776 119.644 120.400 0.033 0.000 2.231 320 K HA 0.211 4.531 4.320 -0.000 0.000 0.275 320 K C -0.141 176.547 176.600 0.147 0.000 1.105 320 K CA -0.172 56.148 56.287 0.055 0.000 0.931 320 K CB 0.162 32.687 32.500 0.042 0.000 1.296 320 K HN 0.299 nan 8.250 nan 0.000 0.446 321 Y N 0.921 121.184 120.300 -0.061 0.000 2.905 321 Y HA -0.082 4.468 4.550 -0.000 0.000 0.464 321 Y C 0.121 175.956 175.900 -0.108 0.000 1.243 321 Y CA 1.047 59.103 58.100 -0.074 0.000 2.389 321 Y CB -0.917 37.502 38.460 -0.068 0.000 1.251 321 Y HN 0.592 nan 8.280 nan 0.000 0.629 322 G N -0.378 108.067 108.800 -0.593 0.000 2.441 322 G HA2 0.574 4.534 3.960 -0.000 0.000 0.222 322 G HA3 0.574 4.534 3.960 -0.000 0.000 0.222 322 G C 0.958 175.440 174.900 -0.698 0.000 1.254 322 G CA 1.184 45.853 45.100 -0.719 0.000 0.959 322 G HN 2.163 nan 8.290 nan 0.000 0.474 323 G N -1.145 107.156 108.800 -0.831 0.000 2.575 323 G HA2 0.267 4.227 3.960 -0.000 0.000 0.267 323 G HA3 0.267 4.227 3.960 -0.000 0.000 0.267 323 G C -0.309 174.003 174.900 -0.980 0.000 1.264 323 G CA 1.072 45.750 45.100 -0.704 0.000 0.935 323 G HN 1.916 nan 8.290 nan 0.000 0.568 324 Y N -1.509 118.804 120.300 0.021 0.000 2.689 324 Y HA 0.596 5.146 4.550 -0.000 0.000 0.333 324 Y C 0.967 176.901 175.900 0.058 0.000 1.208 324 Y CA -0.244 57.874 58.100 0.030 0.000 1.055 324 Y CB 0.608 39.087 38.460 0.032 0.000 1.304 324 Y HN 1.074 nan 8.280 nan 0.000 0.455 325 G N 0.293 109.235 108.800 0.238 0.000 2.510 325 G HA2 0.347 4.307 3.960 -0.000 0.000 0.280 325 G HA3 0.347 4.307 3.960 -0.000 0.000 0.280 325 G C -0.516 174.471 174.900 0.145 0.000 1.386 325 G CA -0.767 44.424 45.100 0.152 0.000 1.047 325 G HN 0.515 nan 8.290 nan 0.000 0.527 326 N N -1.018 117.746 118.700 0.107 0.000 2.478 326 N HA 0.318 5.058 4.740 -0.000 0.000 0.275 326 N C -0.930 174.634 175.510 0.091 0.000 1.221 326 N CA -0.545 52.564 53.050 0.098 0.000 0.979 326 N CB 1.845 40.384 38.487 0.087 0.000 1.202 326 N HN 0.278 nan 8.380 nan 0.000 0.564 327 L N 1.682 122.961 121.223 0.094 0.000 2.324 327 L HA 0.482 4.822 4.340 -0.000 0.000 0.274 327 L C -0.997 175.942 176.870 0.116 0.000 1.012 327 L CA -0.478 54.422 54.840 0.100 0.000 0.859 327 L CB 0.203 42.325 42.059 0.106 0.000 1.224 327 L HN 0.408 nan 8.230 nan 0.000 0.429 328 I N 5.672 126.312 120.570 0.117 0.000 2.325 328 I HA 0.289 4.459 4.170 -0.000 0.000 0.291 328 I C 0.063 176.253 176.117 0.121 0.000 1.019 328 I CA -0.198 61.170 61.300 0.114 0.000 1.302 328 I CB 1.229 39.283 38.000 0.091 0.000 1.401 328 I HN 0.471 nan 8.210 nan 0.000 0.485 329 I N 6.695 127.337 120.570 0.119 0.000 2.460 329 I HA 0.394 4.564 4.170 -0.000 0.000 0.298 329 I C 0.013 176.047 176.117 -0.138 0.000 0.989 329 I CA -0.765 60.542 61.300 0.012 0.000 1.173 329 I CB 1.681 39.702 38.000 0.035 0.000 1.338 329 I HN 0.525 nan 8.210 nan 0.000 0.456 330 K N 4.720 124.905 120.400 -0.359 0.000 2.259 330 K HA 0.641 4.961 4.320 -0.000 0.000 0.249 330 K C -1.692 174.507 176.600 -0.668 0.000 0.942 330 K CA -0.610 55.501 56.287 -0.293 0.000 0.816 330 K CB 1.910 34.319 32.500 -0.150 0.000 1.155 330 K HN 0.273 nan 8.250 nan 0.000 0.428 331 F N 0.428 120.344 119.950 -0.057 0.000 2.507 331 F HA 0.330 4.857 4.527 -0.000 0.000 0.325 331 F C 0.112 175.861 175.800 -0.085 0.000 1.116 331 F CA -0.674 57.269 58.000 -0.095 0.000 0.930 331 F CB 2.337 41.274 39.000 -0.104 0.000 1.146 331 F HN 0.210 nan 8.300 nan 0.000 0.447 332 T N 4.795 119.368 114.554 0.032 0.000 2.791 332 T HA 0.592 4.942 4.350 -0.000 0.000 0.288 332 T C -0.288 174.424 174.700 0.019 0.000 0.999 332 T CA -0.362 61.740 62.100 0.003 0.000 0.952 332 T CB 0.406 69.244 68.868 -0.050 0.000 0.938 332 T HN 0.306 nan 8.240 nan 0.000 0.444 333 I N 3.650 124.235 120.570 0.024 0.000 2.336 333 I HA 0.465 4.635 4.170 -0.000 0.000 0.292 333 I C 0.272 176.390 176.117 0.002 0.000 0.991 333 I CA -0.680 60.628 61.300 0.013 0.000 1.227 333 I CB 1.250 39.255 38.000 0.008 0.000 1.366 333 I HN 0.281 nan 8.210 nan 0.000 0.466 334 K N 3.802 124.203 120.400 0.001 0.000 2.328 334 K HA 0.573 4.893 4.320 -0.000 0.000 0.246 334 K C -1.434 175.167 176.600 0.001 0.000 0.955 334 K CA -0.845 55.441 56.287 -0.000 0.000 0.817 334 K CB 2.154 34.654 32.500 -0.001 0.000 1.208 334 K HN 0.440 nan 8.250 nan 0.000 0.432 335 D N 1.839 122.240 120.400 0.001 0.000 2.763 335 D HA 0.343 4.983 4.640 -0.000 0.000 0.235 335 D C -2.422 173.879 176.300 0.002 0.000 1.334 335 D CA -1.314 52.687 54.000 0.001 0.000 0.950 335 D CB 1.230 42.030 40.800 -0.001 0.000 1.433 335 D HN 0.164 nan 8.370 nan 0.000 0.580 336 P HA 0.235 nan 4.420 nan 0.000 0.274 336 P C -0.394 176.907 177.300 0.002 0.000 1.264 336 P CA -0.243 62.858 63.100 0.003 0.000 0.795 336 P CB 0.278 31.981 31.700 0.005 0.000 1.064 337 E N 0.000 120.201 120.200 0.002 0.000 2.725 337 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 337 E CA 0.000 56.401 56.400 0.001 0.000 0.976 337 E CB 0.000 29.701 29.700 0.002 0.000 0.812 337 E HN 0.000 nan 8.360 nan 0.000 0.440