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 1rwx_1_A DATA FIRST_RESID 120 DATA SEQUENCE NPAMPTSSGS EGNVKLCSLE EAQRIWKQKS AEIYPIMDKS SRTRLALIIC DATA SEQUENCE NEEFDSIPRR TGAEVDITGM TMLLQNLGYS VDVKKNLTAS DMTTELEAFA DATA SEQUENCE HRPEHKTSDS TFLVFMSHGI REGICGKKHS EQVPDILQLN AIFNMLNTKN DATA SEQUENCE CPSLKDKPKV IIIQACRGDS PGVVWFKD 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 120 N HA 0.000 nan 4.740 nan 0.000 0.220 120 N C 0.000 175.511 175.510 0.001 0.000 1.280 120 N CA 0.000 53.051 53.050 0.001 0.000 0.885 120 N CB 0.000 38.489 38.487 0.003 0.000 1.341 121 P HA 0.315 nan 4.420 nan 0.000 0.272 121 P C 0.891 178.193 177.300 0.002 0.000 1.223 121 P CA -0.344 62.757 63.100 0.001 0.000 0.784 121 P CB 0.630 32.331 31.700 0.001 0.000 0.923 122 A N 2.485 125.306 122.820 0.002 0.000 1.877 122 A HA -0.051 4.269 4.320 0.000 0.000 0.216 122 A C 1.218 178.804 177.584 0.003 0.000 1.186 122 A CA 1.107 53.145 52.037 0.002 0.000 0.620 122 A CB -0.414 18.587 19.000 0.002 0.000 0.822 122 A HN 0.581 nan 8.150 nan 0.000 0.443 123 M N 0.642 120.243 119.600 0.002 0.000 2.268 123 M HA 0.346 4.826 4.480 0.000 0.000 0.344 123 M C -2.620 173.682 176.300 0.003 0.000 1.106 123 M CA -2.574 52.727 55.300 0.003 0.000 1.010 123 M CB 0.828 33.429 32.600 0.002 0.000 1.649 123 M HN 0.061 nan 8.290 nan 0.000 0.443 124 P HA 0.153 nan 4.420 nan 0.000 0.268 124 P C -0.479 176.823 177.300 0.002 0.000 1.205 124 P CA 0.011 63.113 63.100 0.003 0.000 0.771 124 P CB 0.645 32.347 31.700 0.004 0.000 0.858 125 T N -0.631 113.924 114.554 0.001 0.000 2.876 125 T HA 0.338 4.688 4.350 0.000 0.000 0.289 125 T C 0.922 175.621 174.700 -0.000 0.000 1.014 125 T CA -0.385 61.715 62.100 0.000 0.000 0.986 125 T CB 0.638 69.506 68.868 -0.000 0.000 1.021 125 T HN 0.328 nan 8.240 nan 0.000 0.458 126 S N 1.906 117.605 115.700 -0.001 0.000 2.605 126 S HA 0.056 4.526 4.470 0.000 0.000 0.217 126 S C 1.808 176.406 174.600 -0.003 0.000 0.958 126 S CA 0.454 58.652 58.200 -0.002 0.000 0.919 126 S CB -0.391 62.807 63.200 -0.003 0.000 0.780 126 S HN 0.771 nan 8.310 nan 0.000 0.507 127 S N 0.622 116.321 115.700 -0.003 0.000 2.522 127 S HA 0.278 4.748 4.470 0.000 0.000 0.227 127 S C 1.178 175.776 174.600 -0.004 0.000 0.986 127 S CA 0.075 58.273 58.200 -0.004 0.000 0.929 127 S CB -0.692 62.506 63.200 -0.003 0.000 0.769 127 S HN 0.632 nan 8.310 nan 0.000 0.529 128 G N 1.351 110.148 108.800 -0.004 0.000 2.588 128 G HA2 0.377 4.337 3.960 0.000 0.000 0.278 128 G HA3 0.377 4.337 3.960 0.000 0.000 0.278 128 G C 0.935 175.832 174.900 -0.005 0.000 1.307 128 G CA -0.022 45.075 45.100 -0.004 0.000 1.016 128 G HN 0.431 nan 8.290 nan 0.000 0.503 129 S N -1.236 114.460 115.700 -0.006 0.000 2.423 129 S HA -0.087 4.383 4.470 0.000 0.000 0.231 129 S C 1.579 176.175 174.600 -0.007 0.000 1.014 129 S CA 1.694 59.890 58.200 -0.007 0.000 0.965 129 S CB -0.120 63.075 63.200 -0.009 0.000 0.785 129 S HN 0.554 nan 8.310 nan 0.000 0.495 130 E N 1.419 121.616 120.200 -0.005 0.000 2.489 130 E HA 0.373 4.723 4.350 0.000 0.000 0.193 130 E C 1.587 178.184 176.600 -0.004 0.000 1.057 130 E CA 0.368 56.767 56.400 -0.003 0.000 0.866 130 E CB -0.335 29.366 29.700 0.001 0.000 0.916 130 E HN 0.586 nan 8.360 nan 0.000 0.500 131 G N 2.044 110.841 108.800 -0.005 0.000 2.672 131 G HA2 -0.451 3.509 3.960 0.000 0.000 0.324 131 G HA3 -0.451 3.509 3.960 0.000 0.000 0.324 131 G C 0.867 175.764 174.900 -0.005 0.000 1.286 131 G CA 0.606 45.702 45.100 -0.006 0.000 1.004 131 G HN 0.327 nan 8.290 nan 0.000 0.548 132 N N 0.559 119.255 118.700 -0.006 0.000 2.521 132 N HA 0.106 4.846 4.740 0.000 0.000 0.188 132 N C 0.769 176.278 175.510 -0.003 0.000 1.146 132 N CA 0.660 53.707 53.050 -0.005 0.000 0.893 132 N CB 0.137 38.620 38.487 -0.006 0.000 0.975 132 N HN 0.371 nan 8.380 nan 0.000 0.451 133 V N 2.171 122.083 119.914 -0.003 0.000 2.470 133 V HA 0.029 4.149 4.120 0.000 0.000 0.276 133 V C 0.797 176.895 176.094 0.007 0.000 1.040 133 V CA -0.476 61.825 62.300 0.001 0.000 1.008 133 V CB 0.549 32.372 31.823 0.000 0.000 0.990 133 V HN 0.016 nan 8.190 nan 0.000 0.477 134 K N 4.281 124.687 120.400 0.010 0.000 2.451 134 K HA 0.162 4.482 4.320 0.000 0.000 0.280 134 K C -0.420 176.191 176.600 0.018 0.000 1.020 134 K CA -0.508 55.787 56.287 0.013 0.000 1.008 134 K CB 0.434 32.943 32.500 0.015 0.000 0.917 134 K HN 0.311 nan 8.250 nan 0.000 0.478 135 L N 2.859 124.092 121.223 0.017 0.000 2.397 135 L HA 0.051 4.391 4.340 0.000 0.000 0.271 135 L C 0.004 176.890 176.870 0.026 0.000 1.148 135 L CA -0.008 54.844 54.840 0.020 0.000 0.825 135 L CB 0.836 42.905 42.059 0.016 0.000 1.117 135 L HN 0.719 nan 8.230 nan 0.000 0.456 136 C N 3.983 123.302 119.300 0.033 0.000 2.325 136 C HA 0.588 5.048 4.460 0.000 0.000 0.347 136 C C 0.931 175.944 174.990 0.037 0.000 1.263 136 C CA -0.704 58.339 59.018 0.040 0.000 1.806 136 C CB -0.741 27.031 27.740 0.054 0.000 2.405 136 C HN 0.931 nan 8.230 nan 0.000 0.537 137 S N 4.973 120.693 115.700 0.034 0.000 2.624 137 S HA 0.266 4.736 4.470 0.000 0.000 0.263 137 S C 0.891 175.511 174.600 0.034 0.000 1.287 137 S CA -0.414 57.803 58.200 0.028 0.000 0.990 137 S CB 0.617 63.831 63.200 0.023 0.000 0.950 137 S HN 0.793 nan 8.310 nan 0.000 0.561 138 L N 0.699 121.936 121.223 0.023 0.000 2.141 138 L HA 0.026 4.366 4.340 0.000 0.000 0.209 138 L C 2.815 179.699 176.870 0.024 0.000 1.094 138 L CA 1.378 56.229 54.840 0.019 0.000 0.763 138 L CB -0.465 41.596 42.059 0.003 0.000 0.908 138 L HN 0.837 nan 8.230 nan 0.000 0.437 139 E N -0.386 119.828 120.200 0.024 0.000 2.072 139 E HA -0.233 4.117 4.350 0.000 0.000 0.191 139 E C 2.039 178.664 176.600 0.042 0.000 0.985 139 E CA 1.199 57.615 56.400 0.027 0.000 0.801 139 E CB 0.146 29.858 29.700 0.021 0.000 0.750 139 E HN 0.453 nan 8.360 nan 0.000 0.452 140 E N -0.068 120.160 120.200 0.046 0.000 2.107 140 E HA -0.114 4.236 4.350 0.000 0.000 0.191 140 E C 1.877 178.528 176.600 0.085 0.000 0.982 140 E CA 0.911 57.345 56.400 0.057 0.000 0.809 140 E CB -0.029 29.700 29.700 0.049 0.000 0.756 140 E HN 0.252 nan 8.360 nan 0.000 0.459 141 A N 0.818 123.697 122.820 0.097 0.000 1.930 141 A HA -0.196 4.124 4.320 0.000 0.000 0.217 141 A C 2.076 179.797 177.584 0.227 0.000 1.175 141 A CA 1.112 53.244 52.037 0.158 0.000 0.627 141 A CB -0.217 18.865 19.000 0.136 0.000 0.815 141 A HN 0.097 nan 8.150 nan 0.000 0.443 142 Q N -0.853 119.029 119.800 0.137 0.000 2.187 142 Q HA -0.060 4.280 4.340 0.000 0.000 0.199 142 Q C 2.225 178.324 176.000 0.164 0.000 0.957 142 Q CA 0.805 56.687 55.803 0.133 0.000 0.857 142 Q CB -0.256 28.504 28.738 0.036 0.000 0.929 142 Q HN 0.690 nan 8.270 nan 0.000 0.453 143 R N 0.445 121.016 120.500 0.118 0.000 2.075 143 R HA -0.051 4.289 4.340 0.000 0.000 0.232 143 R C 2.174 178.536 176.300 0.104 0.000 1.126 143 R CA 0.834 56.991 56.100 0.095 0.000 0.963 143 R CB -0.137 30.201 30.300 0.065 0.000 0.858 143 R HN 0.205 nan 8.270 nan 0.000 0.435 144 I N -1.016 119.625 120.570 0.117 0.000 2.315 144 I HA -0.242 3.928 4.170 0.000 0.000 0.248 144 I C 1.741 177.903 176.117 0.075 0.000 1.117 144 I CA 1.041 62.388 61.300 0.078 0.000 1.404 144 I CB -0.239 37.800 38.000 0.066 0.000 1.071 144 I HN 0.263 nan 8.210 nan 0.000 0.419 145 W N 1.466 122.774 121.300 0.014 0.000 2.465 145 W HA -0.134 4.527 4.660 0.000 0.000 0.268 145 W C 2.402 178.925 176.519 0.006 0.000 1.242 145 W CA 1.154 58.505 57.345 0.011 0.000 1.248 145 W CB 0.118 29.584 29.460 0.011 0.000 1.118 145 W HN -0.030 nan 8.180 nan 0.000 0.587 146 K N -1.122 119.410 120.400 0.219 0.000 2.214 146 K HA -0.016 4.304 4.320 0.000 0.000 0.201 146 K C 2.017 178.659 176.600 0.071 0.000 1.049 146 K CA 0.496 56.866 56.287 0.138 0.000 0.978 146 K CB -0.154 32.412 32.500 0.110 0.000 0.842 146 K HN -0.032 nan 8.250 nan 0.000 0.474 147 Q N 0.741 120.572 119.800 0.051 0.000 2.170 147 Q HA -0.063 4.277 4.340 0.000 0.000 0.203 147 Q C -0.045 175.953 176.000 -0.003 0.000 0.976 147 Q CA 1.215 57.032 55.803 0.022 0.000 0.858 147 Q CB 0.222 28.971 28.738 0.019 0.000 0.907 147 Q HN -0.007 nan 8.270 nan 0.000 0.433 148 K N -0.565 119.820 120.400 -0.025 0.000 2.376 148 K HA 0.190 4.510 4.320 0.000 0.000 0.257 148 K C 0.086 176.634 176.600 -0.087 0.000 0.939 148 K CA -0.161 56.087 56.287 -0.066 0.000 0.809 148 K CB 2.045 34.484 32.500 -0.102 0.000 1.121 148 K HN -0.165 nan 8.250 nan 0.000 0.425 149 S N 1.912 117.571 115.700 -0.068 0.000 2.365 149 S HA 0.074 4.545 4.470 0.000 0.000 0.194 149 S C 0.858 175.388 174.600 -0.117 0.000 1.093 149 S CA 1.050 59.220 58.200 -0.050 0.000 1.224 149 S CB -0.037 63.150 63.200 -0.022 0.000 0.961 149 S HN 0.661 nan 8.310 nan 0.000 0.412 150 A N 0.426 123.181 122.820 -0.108 0.000 2.827 150 A HA 0.452 4.772 4.320 0.000 0.000 0.300 150 A C 0.237 177.717 177.584 -0.174 0.000 1.237 150 A CA -0.370 51.585 52.037 -0.137 0.000 0.964 150 A CB -0.039 18.917 19.000 -0.073 0.000 1.143 150 A HN 0.607 nan 8.150 nan 0.000 0.554 151 E N 0.054 120.134 120.200 -0.201 0.000 2.685 151 E HA 0.304 4.654 4.350 0.000 0.000 0.208 151 E C -0.882 175.562 176.600 -0.260 0.000 0.996 151 E CA 0.108 56.382 56.400 -0.210 0.000 1.054 151 E CB 0.507 30.118 29.700 -0.148 0.000 1.075 151 E HN 0.597 nan 8.360 nan 0.000 0.460 152 I N 0.677 121.059 120.570 -0.314 0.000 2.569 152 I HA 0.236 4.406 4.170 0.000 0.000 0.296 152 I C -0.504 175.450 176.117 -0.272 0.000 1.028 152 I CA -1.096 60.028 61.300 -0.294 0.000 1.082 152 I CB 1.404 39.184 38.000 -0.367 0.000 1.264 152 I HN -0.043 nan 8.210 nan 0.000 0.429 153 Y N 6.064 126.300 120.300 -0.107 0.000 2.526 153 Y HA 0.142 4.692 4.550 0.000 0.000 0.330 153 Y C -1.634 174.237 175.900 -0.048 0.000 1.156 153 Y CA -1.350 56.714 58.100 -0.059 0.000 1.419 153 Y CB -0.119 38.326 38.460 -0.025 0.000 1.250 153 Y HN 0.296 nan 8.280 nan 0.000 0.540 154 P HA 0.169 nan 4.420 nan 0.000 0.271 154 P C -0.806 176.583 177.300 0.147 0.000 1.216 154 P CA -0.195 62.984 63.100 0.132 0.000 0.776 154 P CB 0.813 32.588 31.700 0.125 0.000 0.881 155 I N -0.579 120.086 120.570 0.158 0.000 2.412 155 I HA 0.465 4.635 4.170 0.000 0.000 0.296 155 I C 0.363 176.542 176.117 0.102 0.000 0.987 155 I CA -1.213 60.161 61.300 0.124 0.000 1.180 155 I CB 1.072 39.148 38.000 0.127 0.000 1.340 155 I HN 0.130 nan 8.210 nan 0.000 0.455 156 M N 3.234 122.873 119.600 0.065 0.000 2.228 156 M HA 0.167 4.647 4.480 0.000 0.000 0.326 156 M C 0.306 176.625 176.300 0.031 0.000 1.122 156 M CA -0.132 55.194 55.300 0.045 0.000 1.161 156 M CB 0.345 32.961 32.600 0.026 0.000 1.437 156 M HN 0.661 nan 8.290 nan 0.000 0.465 157 D N 1.789 122.202 120.400 0.022 0.000 2.493 157 D HA -0.053 4.587 4.640 0.000 0.000 0.240 157 D C 0.599 176.898 176.300 -0.003 0.000 1.142 157 D CA 0.530 54.536 54.000 0.010 0.000 0.872 157 D CB 0.841 41.644 40.800 0.005 0.000 1.173 157 D HN 0.525 nan 8.370 nan 0.000 0.467 158 K N 1.745 122.142 120.400 -0.006 0.000 2.209 158 K HA -0.159 4.161 4.320 0.000 0.000 0.204 158 K C 1.869 178.457 176.600 -0.021 0.000 1.048 158 K CA 1.296 57.572 56.287 -0.018 0.000 0.940 158 K CB 0.084 32.575 32.500 -0.015 0.000 0.729 158 K HN 0.437 nan 8.250 nan 0.000 0.451 159 S N -0.539 115.152 115.700 -0.015 0.000 2.428 159 S HA -0.078 4.392 4.470 0.000 0.000 0.230 159 S C 1.751 176.341 174.600 -0.016 0.000 1.014 159 S CA 1.266 59.457 58.200 -0.015 0.000 0.957 159 S CB 0.075 63.268 63.200 -0.012 0.000 0.784 159 S HN 0.353 nan 8.310 nan 0.000 0.499 160 S N 1.009 116.699 115.700 -0.016 0.000 2.549 160 S HA 0.246 4.716 4.470 0.000 0.000 0.225 160 S C 0.678 175.266 174.600 -0.020 0.000 1.039 160 S CA -0.806 57.385 58.200 -0.015 0.000 0.942 160 S CB -0.367 62.828 63.200 -0.009 0.000 0.881 160 S HN 0.723 nan 8.310 nan 0.000 0.503 161 R N 2.166 122.652 120.500 -0.024 0.000 2.594 161 R HA 0.384 4.724 4.340 0.000 0.000 0.272 161 R C -0.675 175.598 176.300 -0.044 0.000 1.074 161 R CA 0.446 56.527 56.100 -0.031 0.000 1.105 161 R CB -0.207 30.071 30.300 -0.037 0.000 1.008 161 R HN 0.154 nan 8.270 nan 0.000 0.472 162 T N 0.568 115.096 114.554 -0.043 0.000 3.390 162 T HA 0.300 4.650 4.350 0.000 0.000 0.351 162 T C -0.052 174.620 174.700 -0.046 0.000 1.759 162 T CA -0.930 61.140 62.100 -0.050 0.000 1.561 162 T CB 0.190 69.026 68.868 -0.054 0.000 1.011 162 T HN 0.550 nan 8.240 nan 0.000 0.689 163 R N 1.310 121.771 120.500 -0.065 0.000 2.537 163 R HA 0.475 4.815 4.340 0.000 0.000 0.280 163 R C -0.741 175.634 176.300 0.125 0.000 1.058 163 R CA -0.533 55.549 56.100 -0.031 0.000 1.057 163 R CB 0.447 30.511 30.300 -0.393 0.000 0.973 163 R HN 0.339 nan 8.270 nan 0.000 0.438 164 L N 1.816 123.216 121.223 0.295 0.000 2.362 164 L HA 0.663 5.003 4.340 0.000 0.000 0.271 164 L C -0.651 176.580 176.870 0.602 0.000 1.002 164 L CA -0.253 54.792 54.840 0.341 0.000 0.818 164 L CB 2.040 44.123 42.059 0.041 0.000 1.298 164 L HN 0.802 nan 8.230 nan 0.000 0.420 165 A N 2.894 125.996 122.820 0.470 0.000 2.539 165 A HA 0.857 5.177 4.320 0.000 0.000 0.296 165 A C -1.997 175.587 177.584 0.000 0.000 1.073 165 A CA -0.477 51.710 52.037 0.251 0.000 0.700 165 A CB 1.753 20.787 19.000 0.056 0.000 1.296 165 A HN 0.591 nan 8.150 nan 0.000 0.405 166 L N 1.750 122.748 121.223 -0.374 0.000 2.385 166 L HA 0.783 5.123 4.340 0.000 0.000 0.273 166 L C -1.505 175.092 176.870 -0.455 0.000 0.990 166 L CA -0.240 54.271 54.840 -0.548 0.000 0.821 166 L CB 1.364 42.741 42.059 -1.136 0.000 1.279 166 L HN 0.592 nan 8.230 nan 0.000 0.412 167 I N 6.234 126.603 120.570 -0.335 0.000 2.389 167 I HA 0.425 4.595 4.170 0.000 0.000 0.288 167 I C -0.687 175.246 176.117 -0.307 0.000 0.999 167 I CA -0.368 60.745 61.300 -0.312 0.000 1.129 167 I CB 1.638 39.524 38.000 -0.191 0.000 1.288 167 I HN 0.515 nan 8.210 nan 0.000 0.444 168 I N 6.223 126.559 120.570 -0.390 0.000 2.362 168 I HA 0.334 4.504 4.170 0.000 0.000 0.289 168 I C -0.637 175.401 176.117 -0.131 0.000 0.994 168 I CA -0.408 60.742 61.300 -0.249 0.000 1.158 168 I CB 1.678 39.523 38.000 -0.259 0.000 1.315 168 I HN 0.547 nan 8.210 nan 0.000 0.451 169 C N 6.477 125.724 119.300 -0.087 0.000 2.397 169 C HA 0.460 4.920 4.460 0.000 0.000 0.325 169 C C -0.602 174.346 174.990 -0.070 0.000 1.201 169 C CA -0.610 58.375 59.018 -0.053 0.000 1.377 169 C CB 0.373 28.076 27.740 -0.062 0.000 2.038 169 C HN 0.820 nan 8.230 nan 0.000 0.457 170 N N 3.816 122.485 118.700 -0.052 0.000 2.424 170 N HA 0.272 5.012 4.740 0.000 0.000 0.271 170 N C 0.381 175.756 175.510 -0.224 0.000 0.985 170 N CA -0.192 52.729 53.050 -0.214 0.000 0.921 170 N CB 1.636 40.006 38.487 -0.194 0.000 1.149 170 N HN 0.869 nan 8.380 nan 0.000 0.492 171 E N 1.793 121.801 120.200 -0.320 0.000 2.357 171 E HA 0.048 4.398 4.350 0.000 0.000 0.202 171 E C -0.456 176.052 176.600 -0.152 0.000 0.855 171 E CA 0.277 56.604 56.400 -0.122 0.000 1.048 171 E CB 0.536 30.199 29.700 -0.061 0.000 1.037 171 E HN 0.410 nan 8.360 nan 0.000 0.499 172 E N 0.315 120.334 120.200 -0.302 0.000 2.115 172 E HA 0.298 4.648 4.350 0.000 0.000 0.282 172 E C -1.476 174.920 176.600 -0.340 0.000 0.987 172 E CA -0.179 56.117 56.400 -0.173 0.000 0.797 172 E CB 0.671 30.311 29.700 -0.101 0.000 1.086 172 E HN 0.008 nan 8.360 nan 0.000 0.397 173 F N 1.514 121.504 119.950 0.066 0.000 2.538 173 F HA 0.275 4.802 4.527 -0.000 0.000 0.325 173 F C 1.149 176.982 175.800 0.055 0.000 1.066 173 F CA -0.790 57.257 58.000 0.077 0.000 0.946 173 F CB 1.588 40.660 39.000 0.121 0.000 1.199 173 F HN 0.370 nan 8.300 nan 0.000 0.473 174 D N 0.042 120.586 120.400 0.241 0.000 2.117 174 D HA -0.081 4.559 4.640 0.000 0.000 0.198 174 D C 1.327 177.698 176.300 0.118 0.000 0.982 174 D CA 1.541 55.623 54.000 0.137 0.000 0.828 174 D CB 0.050 40.911 40.800 0.101 0.000 0.967 174 D HN 0.371 nan 8.370 nan 0.000 0.464 175 S N -0.835 114.942 115.700 0.129 0.000 2.687 175 S HA 0.237 4.707 4.470 0.000 0.000 0.247 175 S C 0.780 175.392 174.600 0.020 0.000 1.050 175 S CA -0.485 57.748 58.200 0.054 0.000 1.063 175 S CB 1.127 64.333 63.200 0.011 0.000 1.039 175 S HN 0.258 nan 8.310 nan 0.000 0.580 176 I N -0.578 120.010 120.570 0.031 0.000 2.797 176 I HA 0.670 4.840 4.170 0.000 0.000 0.307 176 I C -3.136 172.962 176.117 -0.032 0.000 1.033 176 I CA -3.064 58.168 61.300 -0.113 0.000 1.071 176 I CB 0.737 38.531 38.000 -0.343 0.000 1.255 176 I HN -0.281 nan 8.210 nan 0.000 0.445 177 P HA 0.051 nan 4.420 nan 0.000 0.267 177 P C -0.750 176.713 177.300 0.273 0.000 1.200 177 P CA -0.209 62.943 63.100 0.087 0.000 0.772 177 P CB 0.419 32.148 31.700 0.049 0.000 0.855 178 R N 3.170 123.809 120.500 0.232 0.000 2.489 178 R HA 0.054 4.394 4.340 0.000 0.000 0.287 178 R C 0.202 176.626 176.300 0.207 0.000 1.053 178 R CA 0.017 56.268 56.100 0.251 0.000 1.036 178 R CB 0.237 30.626 30.300 0.148 0.000 0.966 178 R HN 0.419 nan 8.270 nan 0.000 0.432 179 R N 2.979 123.603 120.500 0.205 0.000 4.496 179 R HA 0.069 4.409 4.340 0.000 0.000 0.211 179 R C -0.292 176.036 176.300 0.047 0.000 1.738 179 R CA -0.029 56.117 56.100 0.077 0.000 1.528 179 R CB 0.118 30.440 30.300 0.037 0.000 1.414 179 R HN 0.554 nan 8.270 nan 0.000 0.812 180 T N 0.263 114.848 114.554 0.052 0.000 2.908 180 T HA 0.116 4.466 4.350 0.000 0.000 0.301 180 T C 1.430 176.140 174.700 0.017 0.000 1.019 180 T CA 1.156 63.276 62.100 0.033 0.000 1.152 180 T CB 1.028 69.917 68.868 0.035 0.000 0.966 180 T HN 0.788 nan 8.240 nan 0.000 0.540 181 G N 1.811 110.616 108.800 0.009 0.000 2.195 181 G HA2 -0.192 3.768 3.960 0.000 0.000 0.224 181 G HA3 -0.192 3.768 3.960 0.000 0.000 0.224 181 G C 1.137 176.034 174.900 -0.005 0.000 0.990 181 G CA 0.178 45.279 45.100 0.002 0.000 0.639 181 G HN 1.022 nan 8.290 nan 0.000 0.514 182 A N 0.246 123.062 122.820 -0.006 0.000 1.972 182 A HA 0.149 4.469 4.320 0.000 0.000 0.219 182 A C 1.922 179.494 177.584 -0.020 0.000 1.169 182 A CA 2.409 54.438 52.037 -0.014 0.000 0.635 182 A CB -0.331 18.661 19.000 -0.014 0.000 0.810 182 A HN 0.588 nan 8.150 nan 0.000 0.446 183 E N -0.080 120.110 120.200 -0.018 0.000 2.118 183 E HA -0.131 4.219 4.350 0.000 0.000 0.195 183 E C 1.890 178.478 176.600 -0.021 0.000 0.992 183 E CA 1.399 57.786 56.400 -0.021 0.000 0.804 183 E CB -0.390 29.300 29.700 -0.017 0.000 0.741 183 E HN 0.343 nan 8.360 nan 0.000 0.458 184 V N 1.325 121.230 119.914 -0.016 0.000 2.343 184 V HA -0.257 3.863 4.120 0.000 0.000 0.247 184 V C 1.691 177.772 176.094 -0.020 0.000 1.051 184 V CA 2.088 64.378 62.300 -0.016 0.000 1.036 184 V CB -0.587 31.230 31.823 -0.011 0.000 0.654 184 V HN 0.252 nan 8.190 nan 0.000 0.451 185 D N 0.213 120.601 120.400 -0.021 0.000 2.097 185 D HA -0.118 4.522 4.640 0.000 0.000 0.195 185 D C 2.131 178.410 176.300 -0.035 0.000 0.989 185 D CA 1.392 55.377 54.000 -0.026 0.000 0.827 185 D CB -0.213 40.573 40.800 -0.023 0.000 0.966 185 D HN 0.402 nan 8.370 nan 0.000 0.456 186 I N 1.057 121.604 120.570 -0.038 0.000 2.127 186 I HA -0.274 3.896 4.170 0.000 0.000 0.241 186 I C 2.406 178.497 176.117 -0.044 0.000 1.075 186 I CA 1.210 62.482 61.300 -0.047 0.000 1.334 186 I CB -0.473 37.499 38.000 -0.046 0.000 1.040 186 I HN -0.012 nan 8.210 nan 0.000 0.405 187 T N 0.441 114.973 114.554 -0.035 0.000 2.652 187 T HA -0.155 4.195 4.350 0.000 0.000 0.267 187 T C 1.895 176.574 174.700 -0.034 0.000 1.039 187 T CA 1.652 63.733 62.100 -0.032 0.000 1.153 187 T CB -0.836 68.017 68.868 -0.024 0.000 0.863 187 T HN 0.602 nan 8.240 nan 0.000 0.428 188 G N 1.386 110.166 108.800 -0.033 0.000 2.421 188 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 188 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 188 G C 1.535 176.406 174.900 -0.049 0.000 1.171 188 G CA 0.745 45.824 45.100 -0.035 0.000 0.775 188 G HN 0.277 nan 8.290 nan 0.000 0.543 189 M N 0.754 120.320 119.600 -0.057 0.000 2.200 189 M HA 0.007 4.487 4.480 0.000 0.000 0.265 189 M C 2.704 178.949 176.300 -0.091 0.000 1.066 189 M CA 1.185 56.438 55.300 -0.079 0.000 1.127 189 M CB -1.502 31.050 32.600 -0.079 0.000 1.379 189 M HN 0.153 nan 8.290 nan 0.000 0.420 190 T N 0.861 115.372 114.554 -0.072 0.000 2.708 190 T HA -0.123 4.227 4.350 0.000 0.000 0.266 190 T C 1.908 176.577 174.700 -0.051 0.000 1.037 190 T CA 1.219 63.282 62.100 -0.062 0.000 1.146 190 T CB -0.050 68.789 68.868 -0.049 0.000 0.865 190 T HN 0.184 nan 8.240 nan 0.000 0.435 191 M N 0.656 120.229 119.600 -0.045 0.000 2.159 191 M HA 0.068 4.548 4.480 0.000 0.000 0.263 191 M C 2.322 178.596 176.300 -0.043 0.000 1.063 191 M CA 1.053 56.331 55.300 -0.036 0.000 1.110 191 M CB -1.454 31.128 32.600 -0.029 0.000 1.374 191 M HN 0.224 nan 8.290 nan 0.000 0.411 192 L N 0.484 121.669 121.223 -0.063 0.000 2.017 192 L HA -0.125 4.215 4.340 0.000 0.000 0.208 192 L C 2.152 178.956 176.870 -0.109 0.000 1.073 192 L CA 1.667 56.457 54.840 -0.082 0.000 0.745 192 L CB -0.689 41.310 42.059 -0.101 0.000 0.894 192 L HN 0.212 nan 8.230 nan 0.000 0.432 193 L N -0.920 120.215 121.223 -0.148 0.000 2.083 193 L HA -0.206 4.134 4.340 0.000 0.000 0.209 193 L C 2.684 179.574 176.870 0.034 0.000 1.083 193 L CA 1.258 55.997 54.840 -0.169 0.000 0.752 193 L CB -0.639 41.273 42.059 -0.245 0.000 0.899 193 L HN 0.423 nan 8.230 nan 0.000 0.433 194 Q N -0.117 119.689 119.800 0.010 0.000 2.050 194 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 194 Q C 2.048 178.058 176.000 0.017 0.000 0.980 194 Q CA 1.382 57.201 55.803 0.027 0.000 0.840 194 Q CB -0.099 28.642 28.738 0.004 0.000 0.898 194 Q HN 0.514 nan 8.270 nan 0.000 0.424 195 N N 0.673 119.373 118.700 -0.001 0.000 2.137 195 N HA -0.157 4.583 4.740 0.000 0.000 0.190 195 N C 1.572 177.087 175.510 0.008 0.000 1.017 195 N CA 1.098 54.146 53.050 -0.004 0.000 0.859 195 N CB -0.166 38.313 38.487 -0.015 0.000 1.002 195 N HN 0.261 nan 8.380 nan 0.000 0.428 196 L N -0.827 120.416 121.223 0.034 0.000 2.599 196 L HA 0.158 4.498 4.340 0.000 0.000 0.230 196 L C 1.188 178.070 176.870 0.021 0.000 1.141 196 L CA 0.350 55.236 54.840 0.078 0.000 0.877 196 L CB -0.100 42.033 42.059 0.124 0.000 1.009 196 L HN 0.246 nan 8.230 nan 0.000 0.447 197 G N -1.453 107.334 108.800 -0.021 0.000 2.148 197 G HA2 -0.256 3.704 3.960 0.000 0.000 0.203 197 G HA3 -0.256 3.704 3.960 0.000 0.000 0.203 197 G C -0.229 174.515 174.900 -0.261 0.000 0.993 197 G CA -0.678 44.326 45.100 -0.160 0.000 0.661 197 G HN 0.192 nan 8.290 nan 0.000 0.518 198 Y N 1.424 121.716 120.300 -0.014 0.000 2.323 198 Y HA 0.624 5.174 4.550 0.000 0.000 0.331 198 Y C 0.907 176.811 175.900 0.007 0.000 1.092 198 Y CA -0.523 57.586 58.100 0.015 0.000 1.150 198 Y CB 1.822 40.294 38.460 0.020 0.000 1.200 198 Y HN 0.083 nan 8.280 nan 0.000 0.472 199 S N 2.610 118.403 115.700 0.154 0.000 2.474 199 S HA 0.388 4.858 4.470 0.000 0.000 0.276 199 S C -0.453 174.222 174.600 0.126 0.000 1.227 199 S CA -0.733 57.526 58.200 0.099 0.000 1.050 199 S CB 0.251 63.484 63.200 0.056 0.000 0.939 199 S HN 0.367 nan 8.310 nan 0.000 0.490 200 V N 4.110 124.070 119.914 0.076 0.000 2.394 200 V HA 0.307 4.427 4.120 0.000 0.000 0.282 200 V C 0.126 176.233 176.094 0.022 0.000 1.031 200 V CA -0.833 61.494 62.300 0.045 0.000 0.881 200 V CB 1.431 33.254 31.823 0.001 0.000 0.982 200 V HN 0.736 nan 8.190 nan 0.000 0.451 201 D N 3.123 123.532 120.400 0.015 0.000 2.225 201 D HA 0.445 5.085 4.640 0.000 0.000 0.248 201 D C -0.794 175.463 176.300 -0.071 0.000 1.096 201 D CA -0.011 53.983 54.000 -0.011 0.000 0.863 201 D CB 2.445 43.257 40.800 0.021 0.000 1.156 201 D HN 0.290 nan 8.370 nan 0.000 0.450 202 V N 4.380 124.258 119.914 -0.061 0.000 2.378 202 V HA 0.273 4.393 4.120 0.000 0.000 0.288 202 V C 0.052 176.102 176.094 -0.073 0.000 1.016 202 V CA -0.717 61.534 62.300 -0.081 0.000 0.840 202 V CB 1.653 33.437 31.823 -0.065 0.000 0.994 202 V HN 0.284 nan 8.190 nan 0.000 0.431 203 K N 4.407 124.751 120.400 -0.095 0.000 2.324 203 K HA 0.665 4.985 4.320 0.000 0.000 0.253 203 K C -0.931 175.621 176.600 -0.080 0.000 0.932 203 K CA -0.710 55.531 56.287 -0.077 0.000 0.799 203 K CB 2.995 35.450 32.500 -0.074 0.000 1.154 203 K HN 0.541 nan 8.250 nan 0.000 0.425 204 K N 1.729 122.088 120.400 -0.069 0.000 2.375 204 K HA 0.324 4.644 4.320 0.000 0.000 0.249 204 K C -0.675 175.871 176.600 -0.091 0.000 0.942 204 K CA -0.912 55.326 56.287 -0.082 0.000 0.806 204 K CB 1.421 33.874 32.500 -0.078 0.000 1.227 204 K HN 0.549 nan 8.250 nan 0.000 0.430 205 N N 1.790 120.410 118.700 -0.133 0.000 2.608 205 N HA -0.200 4.540 4.740 0.000 0.000 0.273 205 N C -1.226 174.223 175.510 -0.102 0.000 1.133 205 N CA 0.833 53.779 53.050 -0.174 0.000 0.726 205 N CB -1.079 37.303 38.487 -0.174 0.000 0.890 205 N HN 0.481 nan 8.380 nan 0.000 0.548 206 L N 0.152 121.334 121.223 -0.068 0.000 2.342 206 L HA 0.497 4.837 4.340 0.000 0.000 0.271 206 L C 1.329 178.213 176.870 0.023 0.000 1.008 206 L CA -0.917 53.916 54.840 -0.013 0.000 0.818 206 L CB 1.888 43.951 42.059 0.007 0.000 1.296 206 L HN 0.297 nan 8.230 nan 0.000 0.427 207 T N -1.301 113.276 114.554 0.038 0.000 2.766 207 T HA 0.282 4.632 4.350 0.000 0.000 0.295 207 T C 1.244 175.988 174.700 0.073 0.000 1.024 207 T CA 0.007 62.147 62.100 0.067 0.000 1.018 207 T CB 1.366 70.268 68.868 0.057 0.000 1.002 207 T HN 0.668 nan 8.240 nan 0.000 0.532 208 A N 0.830 123.700 122.820 0.082 0.000 1.940 208 A HA -0.058 4.262 4.320 0.000 0.000 0.219 208 A C 2.698 180.318 177.584 0.061 0.000 1.176 208 A CA 2.191 54.271 52.037 0.071 0.000 0.631 208 A CB -1.465 17.574 19.000 0.065 0.000 0.814 208 A HN 0.917 nan 8.150 nan 0.000 0.446 209 S N -0.421 115.312 115.700 0.054 0.000 2.368 209 S HA -0.180 4.290 4.470 0.000 0.000 0.225 209 S C 1.678 176.305 174.600 0.045 0.000 1.030 209 S CA 1.639 59.866 58.200 0.045 0.000 0.999 209 S CB -0.494 62.729 63.200 0.038 0.000 0.844 209 S HN 0.585 nan 8.310 nan 0.000 0.459 210 D N 0.956 121.383 120.400 0.044 0.000 2.144 210 D HA -0.053 4.587 4.640 0.000 0.000 0.199 210 D C 1.994 178.325 176.300 0.052 0.000 0.984 210 D CA 1.071 55.094 54.000 0.039 0.000 0.834 210 D CB -0.309 40.508 40.800 0.029 0.000 0.955 210 D HN 0.473 nan 8.370 nan 0.000 0.465 211 M N 0.262 119.905 119.600 0.072 0.000 2.117 211 M HA -0.127 4.353 4.480 0.000 0.000 0.262 211 M C 2.229 178.598 176.300 0.115 0.000 1.065 211 M CA 1.189 56.554 55.300 0.110 0.000 1.114 211 M CB -0.396 32.295 32.600 0.151 0.000 1.361 211 M HN -0.057 nan 8.290 nan 0.000 0.408 212 T N 0.136 114.743 114.554 0.089 0.000 2.708 212 T HA -0.127 4.223 4.350 0.000 0.000 0.266 212 T C 1.769 176.516 174.700 0.079 0.000 1.037 212 T CA 1.973 64.123 62.100 0.082 0.000 1.146 212 T CB -0.403 68.501 68.868 0.060 0.000 0.865 212 T HN 0.410 nan 8.240 nan 0.000 0.435 213 T N 1.408 115.998 114.554 0.060 0.000 2.746 213 T HA -0.099 4.251 4.350 0.000 0.000 0.267 213 T C 1.987 176.724 174.700 0.061 0.000 1.039 213 T CA 1.337 63.465 62.100 0.046 0.000 1.142 213 T CB -0.242 68.644 68.868 0.030 0.000 0.866 213 T HN 0.298 nan 8.240 nan 0.000 0.444 214 E N 0.620 120.861 120.200 0.069 0.000 2.106 214 E HA -0.019 4.331 4.350 0.000 0.000 0.192 214 E C 1.899 178.578 176.600 0.131 0.000 0.984 214 E CA 0.537 56.983 56.400 0.078 0.000 0.806 214 E CB -0.452 29.273 29.700 0.042 0.000 0.750 214 E HN 0.207 nan 8.360 nan 0.000 0.458 215 L N 0.742 122.050 121.223 0.141 0.000 2.093 215 L HA -0.070 4.270 4.340 0.000 0.000 0.208 215 L C 2.140 179.153 176.870 0.239 0.000 1.085 215 L CA 1.774 56.733 54.840 0.198 0.000 0.755 215 L CB -0.554 41.621 42.059 0.193 0.000 0.904 215 L HN 0.163 nan 8.230 nan 0.000 0.435 216 E N -1.088 119.219 120.200 0.178 0.000 2.077 216 E HA -0.198 4.152 4.350 0.000 0.000 0.193 216 E C 2.199 178.931 176.600 0.220 0.000 0.989 216 E CA 1.198 57.710 56.400 0.186 0.000 0.800 216 E CB -0.102 29.649 29.700 0.085 0.000 0.746 216 E HN 0.521 nan 8.360 nan 0.000 0.452 217 A N 0.127 123.033 122.820 0.144 0.000 1.898 217 A HA -0.166 4.154 4.320 0.000 0.000 0.216 217 A C 2.008 179.735 177.584 0.239 0.000 1.181 217 A CA 1.143 53.259 52.037 0.132 0.000 0.620 217 A CB -0.803 18.250 19.000 0.089 0.000 0.819 217 A HN 0.453 nan 8.150 nan 0.000 0.442 218 F N 1.100 121.128 119.950 0.131 0.000 2.126 218 F HA -0.104 4.423 4.527 -0.000 0.000 0.299 218 F C 2.458 178.419 175.800 0.270 0.000 1.096 218 F CA 1.207 59.309 58.000 0.169 0.000 1.255 218 F CB -0.373 38.706 39.000 0.132 0.000 0.997 218 F HN 0.231 nan 8.300 nan 0.000 0.479 219 A N -1.475 121.505 122.820 0.267 0.000 2.121 219 A HA -0.183 4.137 4.320 0.000 0.000 0.218 219 A C 1.328 178.939 177.584 0.045 0.000 1.154 219 A CA 1.639 53.738 52.037 0.103 0.000 0.679 219 A CB -1.086 17.990 19.000 0.126 0.000 0.795 219 A HN 0.608 nan 8.150 nan 0.000 0.458 220 H N -0.953 118.144 119.070 0.045 0.000 2.551 220 H HA 0.208 4.764 4.556 0.000 0.000 0.271 220 H C 0.341 175.667 175.328 -0.004 0.000 0.984 220 H CA -0.215 55.848 56.048 0.026 0.000 1.164 220 H CB 0.233 30.012 29.762 0.027 0.000 1.437 220 H HN 0.141 nan 8.280 nan 0.000 0.550 221 R N 2.104 122.627 120.500 0.039 0.000 2.449 221 R HA -0.004 4.336 4.340 0.000 0.000 0.296 221 R C -1.605 174.614 176.300 -0.135 0.000 1.047 221 R CA -1.186 54.843 56.100 -0.117 0.000 1.018 221 R CB 0.305 30.381 30.300 -0.374 0.000 0.962 221 R HN 0.288 nan 8.270 nan 0.000 0.428 222 P HA -0.117 nan 4.420 nan 0.000 0.220 222 P C 0.218 177.454 177.300 -0.106 0.000 1.148 222 P CA 1.127 64.184 63.100 -0.071 0.000 0.803 222 P CB 0.398 32.070 31.700 -0.047 0.000 0.782 223 E N -1.101 118.982 120.200 -0.194 0.000 2.265 223 E HA -0.178 4.172 4.350 0.000 0.000 0.196 223 E C 2.021 178.515 176.600 -0.177 0.000 0.996 223 E CA 0.770 57.053 56.400 -0.195 0.000 0.832 223 E CB -0.716 28.845 29.700 -0.233 0.000 0.756 223 E HN 0.435 nan 8.360 nan 0.000 0.491 224 H N 0.336 119.338 119.070 -0.112 0.000 2.421 224 H HA -0.064 4.492 4.556 -0.000 0.000 0.298 224 H C 1.902 177.192 175.328 -0.065 0.000 1.087 224 H CA 1.236 57.221 56.048 -0.106 0.000 1.330 224 H CB 0.031 29.698 29.762 -0.160 0.000 1.388 224 H HN 0.107 nan 8.280 nan 0.000 0.526 225 K N 0.704 121.132 120.400 0.046 0.000 2.097 225 K HA -0.085 4.235 4.320 0.000 0.000 0.206 225 K C 1.079 177.687 176.600 0.013 0.000 1.049 225 K CA 1.646 57.945 56.287 0.020 0.000 0.933 225 K CB 0.225 32.726 32.500 0.001 0.000 0.717 225 K HN 0.311 nan 8.250 nan 0.000 0.442 226 T N -1.697 112.858 114.554 0.002 0.000 3.264 226 T HA 0.208 4.558 4.350 0.000 0.000 0.257 226 T C 0.063 174.765 174.700 0.003 0.000 0.976 226 T CA -0.673 61.426 62.100 -0.001 0.000 0.908 226 T CB 0.572 69.432 68.868 -0.013 0.000 1.082 226 T HN -0.026 nan 8.240 nan 0.000 0.567 227 S N 1.095 116.811 115.700 0.026 0.000 2.638 227 S HA 0.497 4.967 4.470 0.000 0.000 0.302 227 S C -0.141 174.490 174.600 0.052 0.000 1.096 227 S CA -0.623 57.602 58.200 0.041 0.000 0.953 227 S CB 1.540 64.794 63.200 0.091 0.000 1.107 227 S HN 0.421 nan 8.310 nan 0.000 0.503 228 D N 0.373 120.804 120.400 0.051 0.000 2.407 228 D HA 0.242 4.882 4.640 0.000 0.000 0.208 228 D C 0.326 176.653 176.300 0.045 0.000 1.083 228 D CA 0.144 54.174 54.000 0.050 0.000 0.844 228 D CB 0.124 40.955 40.800 0.052 0.000 0.967 228 D HN 0.464 nan 8.370 nan 0.000 0.506 229 S N -2.445 113.317 115.700 0.104 0.000 2.636 229 S HA 0.628 5.098 4.470 0.000 0.000 0.266 229 S C -0.948 173.817 174.600 0.274 0.000 1.147 229 S CA -0.810 57.461 58.200 0.118 0.000 0.815 229 S CB 1.975 65.279 63.200 0.172 0.000 1.119 229 S HN 0.036 nan 8.310 nan 0.000 0.470 230 T N 0.065 114.711 114.554 0.153 0.000 2.853 230 T HA 0.699 5.049 4.350 0.000 0.000 0.311 230 T C -2.227 172.421 174.700 -0.086 0.000 1.307 230 T CA -0.455 61.781 62.100 0.227 0.000 1.019 230 T CB 0.916 69.938 68.868 0.257 0.000 1.264 230 T HN 0.492 nan 8.240 nan 0.000 0.497 231 F N 3.057 122.909 119.950 -0.163 0.000 2.507 231 F HA 0.693 5.220 4.527 -0.000 0.000 0.325 231 F C -0.602 175.073 175.800 -0.209 0.000 1.116 231 F CA -0.965 56.882 58.000 -0.254 0.000 0.930 231 F CB 1.744 40.471 39.000 -0.455 0.000 1.146 231 F HN 0.208 nan 8.300 nan 0.000 0.447 232 L N 4.687 125.865 121.223 -0.075 0.000 2.333 232 L HA 0.641 4.981 4.340 0.000 0.000 0.280 232 L C -0.764 176.005 176.870 -0.168 0.000 1.004 232 L CA -0.816 53.898 54.840 -0.210 0.000 0.820 232 L CB 1.621 43.611 42.059 -0.115 0.000 1.247 232 L HN 0.256 nan 8.230 nan 0.000 0.416 233 V N 4.150 123.850 119.914 -0.356 0.000 2.483 233 V HA 0.504 4.624 4.120 0.000 0.000 0.297 233 V C -0.686 175.153 176.094 -0.425 0.000 1.027 233 V CA -0.565 61.599 62.300 -0.226 0.000 0.855 233 V CB 1.783 33.520 31.823 -0.143 0.000 0.995 233 V HN 0.407 nan 8.190 nan 0.000 0.424 234 F N 4.698 124.617 119.950 -0.053 0.000 2.467 234 F HA 0.753 5.280 4.527 0.000 0.000 0.336 234 F C 0.161 175.946 175.800 -0.025 0.000 1.123 234 F CA -0.651 57.325 58.000 -0.040 0.000 0.964 234 F CB 1.961 40.942 39.000 -0.031 0.000 1.136 234 F HN 0.250 nan 8.300 nan 0.000 0.447 235 M N 3.670 123.344 119.600 0.123 0.000 2.124 235 M HA 0.508 4.988 4.480 0.000 0.000 0.280 235 M C -0.615 175.736 176.300 0.086 0.000 0.954 235 M CA -0.233 55.110 55.300 0.072 0.000 0.958 235 M CB 2.103 34.712 32.600 0.015 0.000 1.611 235 M HN 0.618 nan 8.290 nan 0.000 0.449 236 S N 0.067 115.822 115.700 0.092 0.000 2.703 236 S HA 0.507 4.977 4.470 0.000 0.000 0.273 236 S C -1.325 173.293 174.600 0.029 0.000 1.178 236 S CA -0.745 57.548 58.200 0.155 0.000 0.838 236 S CB 1.352 64.697 63.200 0.242 0.000 1.178 236 S HN 0.747 nan 8.310 nan 0.000 0.494 237 H N 0.072 119.177 119.070 0.059 0.000 2.679 237 H HA 0.542 5.098 4.556 0.000 0.000 0.369 237 H C 0.582 175.845 175.328 -0.108 0.000 1.178 237 H CA 0.969 56.938 56.048 -0.131 0.000 1.419 237 H CB 0.813 30.336 29.762 -0.399 0.000 1.458 237 H HN 0.821 nan 8.280 nan 0.000 0.605 238 G N 0.312 109.132 108.800 0.033 0.000 2.704 238 G HA2 0.523 4.483 3.960 0.000 0.000 0.293 238 G HA3 0.523 4.483 3.960 0.000 0.000 0.293 238 G C -0.838 174.020 174.900 -0.070 0.000 1.421 238 G CA -0.650 44.422 45.100 -0.046 0.000 0.870 238 G HN 0.631 nan 8.290 nan 0.000 0.492 239 I N -2.160 118.355 120.570 -0.092 0.000 3.436 239 I HA 0.751 4.921 4.170 0.000 0.000 0.300 239 I C 1.574 177.665 176.117 -0.043 0.000 1.131 239 I CA -1.323 59.939 61.300 -0.062 0.000 1.001 239 I CB 1.725 39.688 38.000 -0.062 0.000 1.305 239 I HN 0.481 nan 8.210 nan 0.000 0.494 240 R N 1.066 121.549 120.500 -0.029 0.000 2.103 240 R HA -0.155 4.185 4.340 0.000 0.000 0.242 240 R C 1.605 177.887 176.300 -0.029 0.000 1.142 240 R CA 2.159 58.244 56.100 -0.025 0.000 0.960 240 R CB -0.601 29.688 30.300 -0.018 0.000 0.858 240 R HN 0.787 nan 8.270 nan 0.000 0.439 241 E N -1.230 118.953 120.200 -0.029 0.000 2.216 241 E HA 0.205 4.555 4.350 0.000 0.000 0.192 241 E C 0.597 177.173 176.600 -0.040 0.000 0.988 241 E CA 1.069 57.452 56.400 -0.028 0.000 0.834 241 E CB 0.373 30.063 29.700 -0.015 0.000 0.772 241 E HN 0.524 nan 8.360 nan 0.000 0.479 242 G N -1.040 107.728 108.800 -0.054 0.000 2.360 242 G HA2 0.249 4.209 3.960 0.000 0.000 0.276 242 G HA3 0.249 4.209 3.960 0.000 0.000 0.276 242 G C -1.465 173.386 174.900 -0.082 0.000 1.256 242 G CA -0.980 44.080 45.100 -0.067 0.000 0.890 242 G HN -0.017 nan 8.290 nan 0.000 0.486 243 I N 0.706 121.225 120.570 -0.085 0.000 2.385 243 I HA 0.379 4.549 4.170 0.000 0.000 0.294 243 I C 0.326 176.410 176.117 -0.055 0.000 0.988 243 I CA -0.566 60.697 61.300 -0.061 0.000 1.265 243 I CB 1.506 39.470 38.000 -0.061 0.000 1.388 243 I HN 0.462 nan 8.210 nan 0.000 0.480 244 C N 5.050 124.319 119.300 -0.052 0.000 2.593 244 C HA 0.523 4.983 4.460 0.000 0.000 0.409 244 C C 1.173 176.267 174.990 0.174 0.000 1.304 244 C CA -0.579 58.401 59.018 -0.063 0.000 2.007 244 C CB -0.340 27.294 27.740 -0.177 0.000 2.614 244 C HN 0.940 nan 8.230 nan 0.000 0.585 245 G N 1.839 110.752 108.800 0.189 0.000 2.547 245 G HA2 0.357 4.317 3.960 0.000 0.000 0.291 245 G HA3 0.357 4.317 3.960 0.000 0.000 0.291 245 G C 0.807 175.921 174.900 0.357 0.000 1.211 245 G CA -0.484 44.752 45.100 0.227 0.000 0.950 245 G HN 0.912 nan 8.290 nan 0.000 0.504 246 K N -0.717 119.805 120.400 0.203 0.000 2.209 246 K HA -0.005 4.315 4.320 0.000 0.000 0.204 246 K C 1.413 178.175 176.600 0.270 0.000 1.048 246 K CA 1.154 57.534 56.287 0.155 0.000 0.940 246 K CB 0.041 32.505 32.500 -0.060 0.000 0.729 246 K HN 0.316 nan 8.250 nan 0.000 0.451 247 K N 0.822 121.346 120.400 0.207 0.000 2.417 247 K HA 0.015 4.335 4.320 0.000 0.000 0.196 247 K C -0.366 176.331 176.600 0.162 0.000 1.023 247 K CA -0.207 56.173 56.287 0.155 0.000 1.122 247 K CB 0.006 32.562 32.500 0.094 0.000 0.850 247 K HN 0.287 nan 8.250 nan 0.000 0.521 248 H N 1.397 120.550 119.070 0.139 0.000 2.848 248 H HA 0.059 4.615 4.556 0.000 0.000 0.341 248 H C -0.138 175.208 175.328 0.030 0.000 1.060 248 H CA 0.176 56.269 56.048 0.075 0.000 1.444 248 H CB 0.563 30.365 29.762 0.066 0.000 1.446 248 H HN 0.085 nan 8.280 nan 0.000 0.583 249 S N 2.211 117.510 115.700 -0.667 0.000 2.638 249 S HA 0.184 4.654 4.470 0.000 0.000 0.274 249 S C 0.708 174.942 174.600 -0.610 0.000 1.157 249 S CA -0.828 57.063 58.200 -0.515 0.000 0.826 249 S CB 1.664 64.739 63.200 -0.208 0.000 1.139 249 S HN 0.810 nan 8.310 nan 0.000 0.474 250 E N 0.181 120.194 120.200 -0.312 0.000 2.110 250 E HA -0.182 4.168 4.350 0.000 0.000 0.193 250 E C 1.671 178.194 176.600 -0.129 0.000 0.988 250 E CA 1.405 57.700 56.400 -0.176 0.000 0.804 250 E CB -0.121 29.524 29.700 -0.090 0.000 0.745 250 E HN 0.680 nan 8.360 nan 0.000 0.458 251 Q N -0.536 119.193 119.800 -0.118 0.000 2.046 251 Q HA -0.046 4.294 4.340 0.000 0.000 0.200 251 Q C 0.243 176.199 176.000 -0.073 0.000 0.975 251 Q CA 0.843 56.600 55.803 -0.076 0.000 0.836 251 Q CB 0.483 29.185 28.738 -0.060 0.000 0.896 251 Q HN 0.022 nan 8.270 nan 0.000 0.428 252 V N 2.113 121.965 119.914 -0.102 0.000 2.340 252 V HA 0.313 4.433 4.120 0.000 0.000 0.277 252 V C -2.504 173.528 176.094 -0.104 0.000 1.017 252 V CA -1.965 60.292 62.300 -0.071 0.000 0.820 252 V CB 1.032 32.830 31.823 -0.041 0.000 1.028 252 V HN 0.020 nan 8.190 nan 0.000 0.436 253 P HA 0.253 nan 4.420 nan 0.000 0.271 253 P C -0.680 176.723 177.300 0.172 0.000 1.216 253 P CA 0.078 63.216 63.100 0.064 0.000 0.776 253 P CB 0.651 32.424 31.700 0.122 0.000 0.881 254 D N 3.231 123.870 120.400 0.399 0.000 2.404 254 D HA 0.313 4.953 4.640 0.000 0.000 0.267 254 D C -1.161 175.245 176.300 0.176 0.000 1.194 254 D CA -0.135 54.008 54.000 0.237 0.000 0.910 254 D CB -0.117 40.812 40.800 0.215 0.000 1.090 254 D HN -0.002 nan 8.370 nan 0.000 0.511 255 I N 2.916 123.545 120.570 0.099 0.000 2.465 255 I HA 0.383 4.553 4.170 0.000 0.000 0.291 255 I C -0.591 175.533 176.117 0.012 0.000 1.014 255 I CA -1.065 60.246 61.300 0.019 0.000 1.093 255 I CB 1.601 39.603 38.000 0.004 0.000 1.267 255 I HN 0.310 nan 8.210 nan 0.000 0.431 256 L N 6.549 127.764 121.223 -0.014 0.000 2.287 256 L HA 0.430 4.770 4.340 0.000 0.000 0.287 256 L C -0.067 176.760 176.870 -0.071 0.000 1.022 256 L CA -0.011 54.808 54.840 -0.034 0.000 0.814 256 L CB 1.040 43.075 42.059 -0.042 0.000 1.217 256 L HN 0.556 nan 8.230 nan 0.000 0.420 257 Q N 2.807 122.575 119.800 -0.053 0.000 2.299 257 Q HA 0.123 4.463 4.340 0.000 0.000 0.246 257 Q C 0.787 176.745 176.000 -0.069 0.000 0.935 257 Q CA -0.462 55.309 55.803 -0.054 0.000 0.887 257 Q CB 1.719 30.439 28.738 -0.029 0.000 1.223 257 Q HN 0.760 nan 8.270 nan 0.000 0.439 258 L N 3.365 124.551 121.223 -0.061 0.000 2.079 258 L HA -0.252 4.088 4.340 0.000 0.000 0.210 258 L C 1.746 178.678 176.870 0.103 0.000 1.081 258 L CA 1.942 56.778 54.840 -0.007 0.000 0.752 258 L CB -0.716 41.353 42.059 0.017 0.000 0.896 258 L HN 0.780 nan 8.230 nan 0.000 0.433 259 N N -0.410 118.303 118.700 0.023 0.000 2.149 259 N HA -0.230 4.510 4.740 0.000 0.000 0.188 259 N C 1.735 177.293 175.510 0.081 0.000 1.019 259 N CA 1.493 54.556 53.050 0.023 0.000 0.857 259 N CB 0.073 38.544 38.487 -0.027 0.000 0.997 259 N HN 0.518 nan 8.380 nan 0.000 0.426 260 A N 1.246 124.094 122.820 0.046 0.000 1.930 260 A HA -0.049 4.271 4.320 0.000 0.000 0.217 260 A C 2.283 179.905 177.584 0.063 0.000 1.175 260 A CA 0.742 52.806 52.037 0.045 0.000 0.627 260 A CB -0.515 18.496 19.000 0.018 0.000 0.815 260 A HN 0.343 nan 8.150 nan 0.000 0.443 261 I N -1.791 118.803 120.570 0.039 0.000 2.163 261 I HA -0.271 3.899 4.170 0.000 0.000 0.243 261 I C 2.287 178.420 176.117 0.027 0.000 1.085 261 I CA 1.511 62.812 61.300 0.002 0.000 1.347 261 I CB -0.452 37.456 38.000 -0.153 0.000 1.044 261 I HN 0.295 nan 8.210 nan 0.000 0.408 262 F N 1.192 121.127 119.950 -0.026 0.000 2.102 262 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 262 F C 2.322 178.120 175.800 -0.003 0.000 1.105 262 F CA 1.839 59.830 58.000 -0.014 0.000 1.239 262 F CB -0.897 38.088 39.000 -0.026 0.000 0.991 262 F HN 0.095 nan 8.300 nan 0.000 0.474 263 N N -0.222 118.591 118.700 0.189 0.000 2.104 263 N HA -0.217 4.523 4.740 0.000 0.000 0.190 263 N C 1.783 177.340 175.510 0.079 0.000 1.024 263 N CA 1.356 54.471 53.050 0.108 0.000 0.853 263 N CB -0.248 38.287 38.487 0.080 0.000 1.008 263 N HN 0.259 nan 8.380 nan 0.000 0.424 264 M N -0.013 119.634 119.600 0.078 0.000 2.476 264 M HA -0.029 4.451 4.480 0.000 0.000 0.262 264 M C 0.780 177.116 176.300 0.060 0.000 1.079 264 M CA 0.709 56.056 55.300 0.079 0.000 1.104 264 M CB 0.367 33.027 32.600 0.100 0.000 1.409 264 M HN 0.150 nan 8.290 nan 0.000 0.467 265 L N -0.063 121.177 121.223 0.028 0.000 2.766 265 L HA 0.180 4.520 4.340 0.000 0.000 0.242 265 L C 0.745 177.594 176.870 -0.035 0.000 1.136 265 L CA 0.269 55.098 54.840 -0.019 0.000 0.933 265 L CB -1.204 40.820 42.059 -0.058 0.000 1.241 265 L HN 0.412 nan 8.230 nan 0.000 0.522 266 N N -1.675 117.029 118.700 0.006 0.000 2.285 266 N HA -0.023 4.717 4.740 0.000 0.000 0.262 266 N C 0.685 176.190 175.510 -0.008 0.000 1.299 266 N CA 0.063 53.122 53.050 0.015 0.000 0.930 266 N CB 0.650 39.169 38.487 0.054 0.000 1.157 266 N HN -0.192 nan 8.380 nan 0.000 0.532 267 T N -0.604 113.949 114.554 -0.001 0.000 2.833 267 T HA -0.155 4.195 4.350 0.000 0.000 0.269 267 T C 1.713 176.405 174.700 -0.014 0.000 1.054 267 T CA 1.186 63.279 62.100 -0.012 0.000 1.135 267 T CB -0.231 68.637 68.868 -0.001 0.000 0.869 267 T HN 0.555 nan 8.240 nan 0.000 0.466 268 K N 1.207 121.605 120.400 -0.002 0.000 2.001 268 K HA -0.027 4.293 4.320 0.000 0.000 0.208 268 K C 1.731 178.325 176.600 -0.009 0.000 1.048 268 K CA 1.532 57.819 56.287 -0.001 0.000 0.932 268 K CB -0.061 32.446 32.500 0.012 0.000 0.715 268 K HN 0.293 nan 8.250 nan 0.000 0.437 269 N N -1.489 117.208 118.700 -0.005 0.000 2.353 269 N HA 0.036 4.776 4.740 0.000 0.000 0.185 269 N C -0.656 174.817 175.510 -0.062 0.000 1.098 269 N CA 0.053 53.099 53.050 -0.006 0.000 0.872 269 N CB 0.816 39.326 38.487 0.038 0.000 0.970 269 N HN 0.065 nan 8.380 nan 0.000 0.467 270 C N 1.321 120.576 119.300 -0.074 0.000 3.493 270 C HA 0.343 4.803 4.460 0.000 0.000 0.228 270 C C -1.773 173.155 174.990 -0.103 0.000 1.227 270 C CA -1.477 57.469 59.018 -0.119 0.000 1.291 270 C CB 0.152 27.820 27.740 -0.120 0.000 1.820 270 C HN 0.216 nan 8.230 nan 0.000 0.547 271 P HA -0.064 nan 4.420 nan 0.000 0.222 271 P C 1.501 178.767 177.300 -0.057 0.000 1.147 271 P CA 1.229 64.293 63.100 -0.061 0.000 0.790 271 P CB 0.234 31.903 31.700 -0.052 0.000 0.780 272 S N -0.380 115.277 115.700 -0.071 0.000 2.447 272 S HA 0.015 4.485 4.470 0.000 0.000 0.233 272 S C 1.568 176.136 174.600 -0.052 0.000 1.006 272 S CA 0.738 58.912 58.200 -0.044 0.000 0.957 272 S CB -0.602 62.589 63.200 -0.015 0.000 0.773 272 S HN 0.192 nan 8.310 nan 0.000 0.507 273 L N 0.992 122.153 121.223 -0.104 0.000 2.741 273 L HA 0.233 4.573 4.340 0.000 0.000 0.237 273 L C 0.683 177.512 176.870 -0.069 0.000 1.178 273 L CA -0.152 54.619 54.840 -0.115 0.000 0.973 273 L CB -0.042 41.888 42.059 -0.215 0.000 1.255 273 L HN 0.089 nan 8.230 nan 0.000 0.498 274 K N 1.460 121.835 120.400 -0.041 0.000 2.484 274 K HA -0.115 4.205 4.320 0.000 0.000 0.280 274 K C -0.018 176.588 176.600 0.010 0.000 1.013 274 K CA 0.522 56.801 56.287 -0.013 0.000 1.029 274 K CB 0.345 32.842 32.500 -0.006 0.000 0.902 274 K HN 0.147 nan 8.250 nan 0.000 0.481 275 D N 1.533 121.953 120.400 0.035 0.000 3.046 275 D HA -0.160 4.480 4.640 0.000 0.000 0.210 275 D C -0.960 175.403 176.300 0.105 0.000 1.124 275 D CA 1.300 55.356 54.000 0.093 0.000 0.986 275 D CB -0.609 40.243 40.800 0.087 0.000 1.118 275 D HN 0.591 nan 8.370 nan 0.000 0.416 276 K N 0.407 120.799 120.400 -0.013 0.000 2.221 276 K HA 0.478 4.798 4.320 0.000 0.000 0.258 276 K C -2.645 173.792 176.600 -0.272 0.000 0.944 276 K CA -1.744 54.471 56.287 -0.120 0.000 0.823 276 K CB 1.881 34.341 32.500 -0.068 0.000 1.113 276 K HN -0.209 nan 8.250 nan 0.000 0.431 277 P HA -0.010 nan 4.420 nan 0.000 0.263 277 P C -1.273 175.824 177.300 -0.338 0.000 1.195 277 P CA 0.020 62.798 63.100 -0.537 0.000 0.762 277 P CB 0.375 31.680 31.700 -0.658 0.000 0.799 278 K N 2.342 122.561 120.400 -0.302 0.000 2.449 278 K HA 0.407 4.727 4.320 0.000 0.000 0.257 278 K C -1.004 175.384 176.600 -0.353 0.000 0.989 278 K CA -0.754 55.359 56.287 -0.291 0.000 0.916 278 K CB 1.402 33.765 32.500 -0.229 0.000 1.136 278 K HN 0.124 nan 8.250 nan 0.000 0.439 279 V N 5.275 124.884 119.914 -0.507 0.000 2.350 279 V HA 0.372 4.492 4.120 0.000 0.000 0.276 279 V C -0.086 175.811 176.094 -0.329 0.000 1.028 279 V CA -0.693 61.290 62.300 -0.527 0.000 0.860 279 V CB 0.735 31.941 31.823 -1.028 0.000 0.990 279 V HN 0.623 nan 8.190 nan 0.000 0.453 280 I N 6.339 126.795 120.570 -0.191 0.000 2.362 280 I HA 0.491 4.661 4.170 0.000 0.000 0.289 280 I C -0.457 175.676 176.117 0.026 0.000 0.994 280 I CA -0.190 61.073 61.300 -0.062 0.000 1.158 280 I CB 1.533 39.461 38.000 -0.121 0.000 1.315 280 I HN 0.436 nan 8.210 nan 0.000 0.451 281 I N 7.475 128.098 120.570 0.088 0.000 2.378 281 I HA 0.436 4.606 4.170 0.000 0.000 0.291 281 I C -0.631 175.572 176.117 0.142 0.000 0.992 281 I CA -0.375 60.983 61.300 0.095 0.000 1.154 281 I CB 1.568 39.620 38.000 0.086 0.000 1.315 281 I HN 0.387 nan 8.210 nan 0.000 0.448 282 I N 5.780 126.417 120.570 0.111 0.000 2.410 282 I HA 0.266 4.436 4.170 0.000 0.000 0.286 282 I C -0.437 175.722 176.117 0.070 0.000 1.009 282 I CA -0.575 60.795 61.300 0.116 0.000 1.111 282 I CB 1.702 39.745 38.000 0.072 0.000 1.262 282 I HN 0.459 nan 8.210 nan 0.000 0.443 283 Q N 6.245 126.087 119.800 0.069 0.000 2.368 283 Q HA 0.841 5.181 4.340 0.000 0.000 0.256 283 Q C -1.177 174.844 176.000 0.035 0.000 0.980 283 Q CA -0.300 55.526 55.803 0.038 0.000 0.887 283 Q CB 1.421 30.174 28.738 0.024 0.000 1.221 283 Q HN 0.787 nan 8.270 nan 0.000 0.458 284 A N 2.630 125.463 122.820 0.022 0.000 2.590 284 A HA 0.496 4.816 4.320 0.000 0.000 0.294 284 A C -0.892 176.701 177.584 0.014 0.000 1.046 284 A CA -0.799 51.249 52.037 0.017 0.000 0.684 284 A CB 0.427 19.440 19.000 0.021 0.000 1.279 284 A HN 0.740 nan 8.150 nan 0.000 0.415 285 C N 0.516 119.831 119.300 0.024 0.000 2.689 285 C HA 0.435 4.895 4.460 0.000 0.000 0.409 285 C C 1.576 176.566 174.990 -0.001 0.000 1.293 285 C CA -0.016 59.012 59.018 0.017 0.000 2.136 285 C CB -0.092 27.668 27.740 0.034 0.000 2.719 285 C HN 0.825 nan 8.230 nan 0.000 0.644 286 R N 0.956 121.451 120.500 -0.008 0.000 2.629 286 R HA 0.422 4.762 4.340 0.000 0.000 0.386 286 R C 0.449 176.739 176.300 -0.018 0.000 1.071 286 R CA 0.287 56.378 56.100 -0.016 0.000 1.104 286 R CB 0.549 30.840 30.300 -0.015 0.000 1.370 286 R HN 1.022 nan 8.270 nan 0.000 0.574 287 G N -0.015 108.776 108.800 -0.016 0.000 2.362 287 G HA2 -0.110 3.850 3.960 0.000 0.000 0.288 287 G HA3 -0.110 3.850 3.960 0.000 0.000 0.288 287 G C -0.968 173.924 174.900 -0.014 0.000 1.305 287 G CA -0.673 44.418 45.100 -0.016 0.000 0.910 287 G HN -0.015 nan 8.290 nan 0.000 0.518 288 D N 0.015 120.407 120.400 -0.013 0.000 2.333 288 D HA 0.146 4.786 4.640 0.000 0.000 0.208 288 D C 1.339 177.634 176.300 -0.009 0.000 0.984 288 D CA 0.864 54.857 54.000 -0.012 0.000 0.873 288 D CB 0.266 41.059 40.800 -0.011 0.000 0.935 288 D HN 0.276 nan 8.370 nan 0.000 0.521 289 S N 1.940 117.634 115.700 -0.010 0.000 2.580 289 S HA 0.158 4.628 4.470 0.000 0.000 0.274 289 S C -1.012 173.577 174.600 -0.017 0.000 1.329 289 S CA -0.913 57.280 58.200 -0.012 0.000 1.036 289 S CB 1.481 64.673 63.200 -0.013 0.000 0.919 289 S HN 0.150 nan 8.310 nan 0.000 0.515 290 P HA 0.138 nan 4.420 nan 0.000 0.233 290 P C 0.785 178.055 177.300 -0.050 0.000 1.167 290 P CA 0.697 63.776 63.100 -0.035 0.000 0.770 290 P CB -0.243 31.431 31.700 -0.043 0.000 0.837 291 G N 0.046 108.817 108.800 -0.048 0.000 2.136 291 G HA2 -0.148 3.812 3.960 0.000 0.000 0.242 291 G HA3 -0.148 3.812 3.960 0.000 0.000 0.242 291 G C 0.051 174.907 174.900 -0.074 0.000 0.989 291 G CA 0.077 45.146 45.100 -0.051 0.000 0.682 291 G HN 0.620 nan 8.290 nan 0.000 0.522 292 V N -3.328 116.523 119.914 -0.105 0.000 3.001 292 V HA 0.950 5.070 4.120 0.000 0.000 0.314 292 V C -0.016 175.975 176.094 -0.173 0.000 1.099 292 V CA -0.882 61.320 62.300 -0.163 0.000 0.989 292 V CB 2.125 33.786 31.823 -0.270 0.000 1.040 292 V HN 1.078 nan 8.190 nan 0.000 0.434 293 V N 1.647 121.459 119.914 -0.171 0.000 3.007 293 V HA 0.689 4.809 4.120 0.000 0.000 0.311 293 V C -1.548 174.489 176.094 -0.095 0.000 1.120 293 V CA -0.705 61.535 62.300 -0.099 0.000 0.980 293 V CB 2.393 34.226 31.823 0.017 0.000 1.033 293 V HN 0.999 nan 8.190 nan 0.000 0.429 294 W N 5.112 126.474 121.300 0.103 0.000 2.313 294 W HA 0.667 5.326 4.660 -0.000 0.000 0.328 294 W C -0.357 176.283 176.519 0.201 0.000 1.197 294 W CA -0.263 57.144 57.345 0.104 0.000 1.235 294 W CB 1.217 30.691 29.460 0.024 0.000 1.158 294 W HN 0.586 nan 8.180 nan 0.000 0.578 295 F N 0.319 120.430 119.950 0.268 0.000 2.626 295 F HA 0.696 5.223 4.527 -0.000 0.000 0.311 295 F C -1.172 174.711 175.800 0.139 0.000 1.088 295 F CA -2.259 55.833 58.000 0.154 0.000 0.949 295 F CB 1.136 40.190 39.000 0.089 0.000 1.322 295 F HN 0.341 nan 8.300 nan 0.000 0.461 296 K N 0.635 121.078 120.400 0.072 0.000 2.182 296 K HA 0.569 4.889 4.320 0.000 0.000 0.262 296 K C -1.265 175.377 176.600 0.071 0.000 0.957 296 K CA -0.684 55.570 56.287 -0.054 0.000 0.842 296 K CB 1.557 34.053 32.500 -0.006 0.000 1.099 296 K HN 0.666 nan 8.250 nan 0.000 0.438 297 D N 0.000 120.390 120.400 -0.017 0.000 6.856 297 D HA 0.000 4.640 4.640 0.000 0.000 0.175 297 D CA 0.000 54.062 54.000 0.104 0.000 0.868 297 D CB 0.000 40.833 40.800 0.055 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683