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 3dlr_1_A DATA FIRST_RESID 119 DATA SEQUENCE QKPFDKFFID YIGPLPPSQG YLYVLVVVDG XTGFTWLYPT KAPSTSATVK DATA SEQUENCE SLNVLTSIAI PKVIHSDQGA AFTSSTFAEW AKERGIHLEF SXXXXXXXXX DATA SEQUENCE XVERKNSDIK RLLTKLLVGR PTKWYDLLPV VQLALNNTYS PVLKYTPHQL DATA SEQUENCE LFGXXXXXXX XXXXXXXXXX XXXXSLLQEI RTSLYH 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 119 Q HA 0.000 nan 4.340 nan 0.000 0.214 119 Q C 0.000 176.015 176.000 0.024 0.000 1.003 119 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 119 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 120 K N 1.335 121.753 120.400 0.031 0.000 2.375 120 K HA 0.476 4.797 4.320 0.000 0.000 0.249 120 K C -2.789 173.859 176.600 0.080 0.000 0.942 120 K CA -2.101 54.210 56.287 0.040 0.000 0.806 120 K CB 1.875 34.391 32.500 0.026 0.000 1.227 120 K HN -0.230 nan 8.250 nan 0.000 0.430 121 P HA 0.081 nan 4.420 nan 0.000 0.266 121 P C -0.654 176.848 177.300 0.337 0.000 1.195 121 P CA 0.326 63.544 63.100 0.198 0.000 0.768 121 P CB 0.129 31.948 31.700 0.198 0.000 0.838 122 F N -0.647 119.374 119.950 0.118 0.000 2.748 122 F HA -0.254 4.275 4.527 0.003 0.000 0.370 122 F C 1.311 176.978 175.800 -0.223 0.000 0.620 122 F CA 1.087 59.081 58.000 -0.011 0.000 1.233 122 F CB -1.896 37.091 39.000 -0.021 0.000 1.708 122 F HN 0.303 nan 8.300 nan 0.000 0.298 123 D N 0.300 120.702 120.400 0.003 0.000 2.144 123 D HA -0.030 4.610 4.640 0.000 0.000 0.200 123 D C 1.064 177.263 176.300 -0.168 0.000 0.978 123 D CA 1.648 55.604 54.000 -0.074 0.000 0.833 123 D CB 0.105 40.892 40.800 -0.021 0.000 0.961 123 D HN 0.398 nan 8.370 nan 0.000 0.470 124 K N -0.381 119.931 120.400 -0.148 0.000 2.535 124 K HA 0.253 4.574 4.320 0.000 0.000 0.250 124 K C -1.619 174.965 176.600 -0.027 0.000 0.948 124 K CA -0.540 55.639 56.287 -0.179 0.000 0.796 124 K CB 1.062 33.476 32.500 -0.143 0.000 1.216 124 K HN -0.328 nan 8.250 nan 0.000 0.432 125 F N 3.614 123.480 119.950 -0.141 0.000 2.443 125 F HA 0.485 5.012 4.527 -0.001 0.000 0.335 125 F C -0.339 175.334 175.800 -0.212 0.000 1.104 125 F CA -1.054 56.904 58.000 -0.070 0.000 1.013 125 F CB 0.849 39.830 39.000 -0.032 0.000 1.136 125 F HN 0.331 nan 8.300 nan 0.000 0.470 126 F N 4.237 124.314 119.950 0.212 0.000 2.427 126 F HA 0.595 5.127 4.527 0.009 0.000 0.346 126 F C 0.310 176.126 175.800 0.027 0.000 1.120 126 F CA -0.847 57.214 58.000 0.101 0.000 1.033 126 F CB 1.218 40.244 39.000 0.043 0.000 1.126 126 F HN 0.277 nan 8.300 nan 0.000 0.462 127 I N -0.197 120.410 120.570 0.062 0.000 2.689 127 I HA 0.864 5.034 4.170 0.000 0.000 0.299 127 I C -1.644 174.344 176.117 -0.215 0.000 1.059 127 I CA -0.632 60.594 61.300 -0.124 0.000 1.055 127 I CB 2.446 40.286 38.000 -0.266 0.000 1.243 127 I HN 0.414 nan 8.210 nan 0.000 0.425 128 D N 2.295 122.641 120.400 -0.090 0.000 2.683 128 D HA 0.421 5.061 4.640 0.000 0.000 0.246 128 D C -2.044 174.309 176.300 0.088 0.000 1.238 128 D CA -0.294 53.779 54.000 0.122 0.000 0.759 128 D CB 1.810 42.687 40.800 0.128 0.000 1.349 128 D HN 0.552 nan 8.370 nan 0.000 0.426 129 Y N 0.697 121.183 120.300 0.311 0.000 2.342 129 Y HA 0.601 5.151 4.550 0.000 0.000 0.334 129 Y C 0.153 176.158 175.900 0.174 0.000 1.067 129 Y CA -0.532 57.698 58.100 0.216 0.000 1.128 129 Y CB 1.441 39.977 38.460 0.126 0.000 1.200 129 Y HN 0.197 nan 8.280 nan 0.000 0.464 130 I N 2.769 123.534 120.570 0.325 0.000 2.404 130 I HA 0.738 4.908 4.170 0.000 0.000 0.293 130 I C 0.249 176.474 176.117 0.180 0.000 0.992 130 I CA -0.201 61.203 61.300 0.173 0.000 1.149 130 I CB 1.588 39.608 38.000 0.033 0.000 1.315 130 I HN 0.806 nan 8.210 nan 0.000 0.446 131 G N 6.562 115.399 108.800 0.061 0.000 2.369 131 G HA2 0.116 4.077 3.960 0.000 0.000 0.295 131 G HA3 0.116 4.077 3.960 0.000 0.000 0.295 131 G C -3.242 171.556 174.900 -0.171 0.000 1.298 131 G CA -0.901 44.061 45.100 -0.230 0.000 0.940 131 G HN 0.394 nan 8.290 nan 0.000 0.536 132 P HA 0.658 nan 4.420 nan 0.000 0.277 132 P C -0.398 176.658 177.300 -0.407 0.000 1.240 132 P CA -0.354 62.276 63.100 -0.783 0.000 0.798 132 P CB 1.213 32.578 31.700 -0.558 0.000 0.979 133 L N 1.940 122.933 121.223 -0.383 0.000 2.304 133 L HA 0.528 4.868 4.340 0.000 0.000 0.268 133 L C -2.215 174.655 176.870 -0.001 0.000 1.010 133 L CA -2.676 52.000 54.840 -0.275 0.000 0.813 133 L CB 1.116 42.758 42.059 -0.695 0.000 1.315 133 L HN 0.203 nan 8.230 nan 0.000 0.445 134 P HA 0.036 nan 4.420 nan 0.000 0.265 134 P C -2.497 175.010 177.300 0.345 0.000 1.187 134 P CA -0.709 62.502 63.100 0.184 0.000 0.766 134 P CB -0.362 31.448 31.700 0.182 0.000 0.820 135 P HA -0.022 nan 4.420 nan 0.000 0.265 135 P C -0.411 176.942 177.300 0.088 0.000 1.193 135 P CA 0.611 63.804 63.100 0.154 0.000 0.765 135 P CB 0.452 32.186 31.700 0.057 0.000 0.823 136 S N 2.823 118.497 115.700 -0.043 0.000 2.750 136 S HA 0.164 4.634 4.470 0.000 0.000 0.276 136 S C -0.199 174.243 174.600 -0.263 0.000 1.165 136 S CA -0.383 57.653 58.200 -0.274 0.000 1.047 136 S CB 0.031 62.703 63.200 -0.880 0.000 1.056 136 S HN 0.372 nan 8.310 nan 0.000 0.481 137 Q N 2.357 122.035 119.800 -0.205 0.000 2.461 137 Q HA -0.229 4.112 4.340 0.000 0.000 0.273 137 Q C 1.046 176.817 176.000 -0.381 0.000 1.163 137 Q CA 1.577 57.225 55.803 -0.258 0.000 0.929 137 Q CB -2.209 26.312 28.738 -0.362 0.000 1.334 137 Q HN 1.869 nan 8.270 nan 0.000 0.499 138 G N -2.077 106.551 108.800 -0.286 0.000 2.205 138 G HA2 -0.374 3.587 3.960 0.000 0.000 0.261 138 G HA3 -0.374 3.587 3.960 0.000 0.000 0.261 138 G C -0.160 174.527 174.900 -0.354 0.000 0.980 138 G CA 0.450 45.353 45.100 -0.328 0.000 0.632 138 G HN 0.363 nan 8.290 nan 0.000 0.533 139 Y N -0.566 119.663 120.300 -0.119 0.000 2.304 139 Y HA 0.664 5.214 4.550 0.001 0.000 0.328 139 Y C 1.449 177.536 175.900 0.311 0.000 1.123 139 Y CA -0.379 57.754 58.100 0.055 0.000 1.218 139 Y CB 1.226 39.654 38.460 -0.053 0.000 1.207 139 Y HN 0.010 nan 8.280 nan 0.000 0.495 140 L N 1.854 123.419 121.223 0.570 0.000 2.840 140 L HA 0.267 4.608 4.340 0.000 0.000 0.249 140 L C -0.972 175.918 176.870 0.034 0.000 1.119 140 L CA 0.073 55.111 54.840 0.331 0.000 0.930 140 L CB 0.609 42.753 42.059 0.140 0.000 1.295 140 L HN 0.590 nan 8.230 nan 0.000 0.534 141 Y N -1.418 119.125 120.300 0.405 0.000 2.609 141 Y HA 0.553 5.103 4.550 -0.001 0.000 0.342 141 Y C -0.459 175.644 175.900 0.339 0.000 1.058 141 Y CA -1.002 57.252 58.100 0.257 0.000 1.055 141 Y CB 2.152 40.735 38.460 0.205 0.000 1.292 141 Y HN -0.499 nan 8.280 nan 0.000 0.476 142 V N 3.054 123.215 119.914 0.412 0.000 2.443 142 V HA 0.279 4.399 4.120 0.000 0.000 0.293 142 V C -0.949 175.304 176.094 0.266 0.000 1.021 142 V CA -0.754 61.730 62.300 0.308 0.000 0.848 142 V CB 1.621 33.501 31.823 0.094 0.000 0.998 142 V HN 0.526 nan 8.190 nan 0.000 0.424 143 L N 7.123 128.456 121.223 0.183 0.000 2.361 143 L HA 0.446 4.786 4.340 0.000 0.000 0.278 143 L C -0.205 176.671 176.870 0.010 0.000 1.113 143 L CA 0.624 55.352 54.840 -0.186 0.000 0.849 143 L CB 1.073 43.042 42.059 -0.150 0.000 1.155 143 L HN 0.462 nan 8.230 nan 0.000 0.452 144 V N 6.383 126.268 119.914 -0.049 0.000 2.370 144 V HA 0.445 4.565 4.120 0.000 0.000 0.279 144 V C -0.260 175.851 176.094 0.028 0.000 1.029 144 V CA -0.623 61.684 62.300 0.012 0.000 0.870 144 V CB 1.513 33.338 31.823 0.003 0.000 0.984 144 V HN 0.525 nan 8.190 nan 0.000 0.451 145 V N 5.771 125.740 119.914 0.092 0.000 2.407 145 V HA 0.489 4.609 4.120 0.000 0.000 0.291 145 V C -0.290 175.903 176.094 0.166 0.000 1.018 145 V CA -0.597 61.750 62.300 0.078 0.000 0.842 145 V CB 1.849 33.657 31.823 -0.024 0.000 0.996 145 V HN 0.585 nan 8.190 nan 0.000 0.426 146 V N 3.310 123.325 119.914 0.169 0.000 2.409 146 V HA 0.335 4.455 4.120 0.000 0.000 0.291 146 V C -0.172 176.130 176.094 0.347 0.000 1.020 146 V CA -0.612 61.808 62.300 0.199 0.000 0.848 146 V CB 1.815 33.710 31.823 0.119 0.000 0.990 146 V HN 0.962 nan 8.190 nan 0.000 0.430 147 D N 3.964 124.587 120.400 0.372 0.000 2.425 147 D HA 0.368 5.009 4.640 0.000 0.000 0.247 147 D C 0.844 177.345 176.300 0.335 0.000 1.147 147 D CA 0.625 54.882 54.000 0.428 0.000 0.879 147 D CB 1.413 42.425 40.800 0.354 0.000 1.179 147 D HN 0.692 nan 8.370 nan 0.000 0.456 151 G N 1.601 110.449 108.800 0.079 0.000 2.166 151 G HA2 -0.275 3.686 3.960 0.000 0.000 0.260 151 G HA3 -0.275 3.686 3.960 0.000 0.000 0.260 151 G C -0.048 174.838 174.900 -0.024 0.000 0.986 151 G CA 0.178 45.294 45.100 0.026 0.000 0.683 151 G HN 0.911 nan 8.290 nan 0.000 0.527 152 F N 2.265 122.107 119.950 -0.180 0.000 2.538 152 F HA 0.482 5.009 4.527 0.001 0.000 0.371 152 F C 0.805 176.295 175.800 -0.516 0.000 1.087 152 F CA 0.933 58.692 58.000 -0.403 0.000 1.250 152 F CB 0.843 39.494 39.000 -0.582 0.000 1.110 152 F HN 0.027 nan 8.300 nan 0.000 0.570 153 T N 6.238 120.305 114.554 -0.811 0.000 2.797 153 T HA 0.250 4.600 4.350 0.000 0.000 0.279 153 T C -0.897 173.431 174.700 -0.619 0.000 0.991 153 T CA -0.421 61.383 62.100 -0.493 0.000 0.979 153 T CB 0.684 69.340 68.868 -0.353 0.000 0.943 153 T HN 0.448 nan 8.240 nan 0.000 0.444 154 W N 3.490 124.705 121.300 -0.142 0.000 2.520 154 W HA 0.565 5.225 4.660 -0.000 0.000 0.323 154 W C -0.864 175.460 176.519 -0.325 0.000 1.062 154 W CA -0.946 56.263 57.345 -0.225 0.000 1.215 154 W CB 1.174 30.538 29.460 -0.160 0.000 1.340 154 W HN 0.324 nan 8.180 nan 0.000 0.516 155 L N 3.869 124.942 121.223 -0.250 0.000 2.325 155 L HA 0.394 4.734 4.340 0.000 0.000 0.281 155 L C -1.257 175.415 176.870 -0.330 0.000 1.004 155 L CA -0.965 53.758 54.840 -0.195 0.000 0.823 155 L CB 0.904 42.895 42.059 -0.114 0.000 1.236 155 L HN 0.271 nan 8.230 nan 0.000 0.415 156 Y N 3.859 124.224 120.300 0.108 0.000 2.328 156 Y HA 0.390 4.939 4.550 -0.000 0.000 0.333 156 Y C -2.154 173.849 175.900 0.171 0.000 0.958 156 Y CA -2.749 55.422 58.100 0.118 0.000 1.167 156 Y CB 1.462 39.983 38.460 0.102 0.000 1.151 156 Y HN 0.367 nan 8.280 nan 0.000 0.470 157 P HA 0.154 nan 4.420 nan 0.000 0.276 157 P C -0.334 177.175 177.300 0.349 0.000 1.230 157 P CA -0.099 63.179 63.100 0.297 0.000 0.776 157 P CB 1.454 33.147 31.700 -0.013 0.000 0.888 158 T N -0.535 114.375 114.554 0.593 0.000 2.896 158 T HA 0.381 4.731 4.350 0.000 0.000 0.297 158 T C 0.901 175.964 174.700 0.604 0.000 1.108 158 T CA -0.834 61.617 62.100 0.585 0.000 1.004 158 T CB 1.600 70.730 68.868 0.437 0.000 1.159 158 T HN 0.118 nan 8.240 nan 0.000 0.499 159 K N 0.420 121.030 120.400 0.350 0.000 2.228 159 K HA 0.412 4.732 4.320 0.000 0.000 0.202 159 K C 0.960 177.695 176.600 0.225 0.000 1.051 159 K CA 0.641 57.049 56.287 0.203 0.000 0.960 159 K CB -0.187 32.321 32.500 0.014 0.000 0.743 159 K HN 0.827 nan 8.250 nan 0.000 0.458 160 A N 1.735 124.583 122.820 0.046 0.000 2.556 160 A HA 0.466 4.786 4.320 0.000 0.000 0.294 160 A C -2.698 174.445 177.584 -0.736 0.000 1.091 160 A CA -1.330 50.527 52.037 -0.301 0.000 0.704 160 A CB 1.709 20.578 19.000 -0.219 0.000 1.300 160 A HN -0.158 nan 8.150 nan 0.000 0.406 161 P HA 0.171 nan 4.420 nan 0.000 0.214 161 P C -0.202 176.442 177.300 -1.093 0.000 1.826 161 P CA 0.207 62.249 63.100 -1.763 0.000 0.977 161 P CB -0.280 30.451 31.700 -1.615 0.000 1.930 162 S N -1.145 114.157 115.700 -0.664 0.000 2.681 162 S HA 0.373 4.844 4.470 0.000 0.000 0.299 162 S C 1.309 175.752 174.600 -0.261 0.000 1.113 162 S CA -0.340 57.630 58.200 -0.383 0.000 1.013 162 S CB 0.751 63.802 63.200 -0.248 0.000 1.076 162 S HN 0.012 nan 8.310 nan 0.000 0.534 163 T N 2.118 116.543 114.554 -0.215 0.000 2.684 163 T HA -0.162 4.188 4.350 0.000 0.000 0.267 163 T C 2.224 176.881 174.700 -0.072 0.000 1.036 163 T CA 2.235 64.255 62.100 -0.134 0.000 1.148 163 T CB -0.811 68.036 68.868 -0.035 0.000 0.863 163 T HN 0.902 nan 8.240 nan 0.000 0.436 164 S N 1.752 117.415 115.700 -0.061 0.000 2.382 164 S HA 0.012 4.482 4.470 0.000 0.000 0.228 164 S C 2.389 176.968 174.600 -0.036 0.000 1.027 164 S CA 1.057 59.234 58.200 -0.039 0.000 0.991 164 S CB -0.531 62.654 63.200 -0.025 0.000 0.823 164 S HN 0.493 nan 8.310 nan 0.000 0.469 165 A N 1.434 124.240 122.820 -0.024 0.000 1.969 165 A HA 0.045 4.366 4.320 0.000 0.000 0.218 165 A C 2.388 179.992 177.584 0.034 0.000 1.169 165 A CA 1.840 53.897 52.037 0.034 0.000 0.635 165 A CB -1.509 17.541 19.000 0.083 0.000 0.810 165 A HN 0.600 nan 8.150 nan 0.000 0.445 166 T N -0.322 114.247 114.554 0.025 0.000 2.708 166 T HA -0.120 4.230 4.350 0.000 0.000 0.266 166 T C 1.886 176.483 174.700 -0.172 0.000 1.037 166 T CA 1.611 63.694 62.100 -0.028 0.000 1.146 166 T CB -0.456 68.369 68.868 -0.071 0.000 0.865 166 T HN 0.139 nan 8.240 nan 0.000 0.435 167 V N 1.177 120.957 119.914 -0.222 0.000 2.295 167 V HA -0.168 3.952 4.120 0.000 0.000 0.246 167 V C 2.561 178.506 176.094 -0.248 0.000 1.049 167 V CA 1.608 63.637 62.300 -0.452 0.000 1.024 167 V CB -0.509 31.083 31.823 -0.386 0.000 0.648 167 V HN 0.275 nan 8.190 nan 0.000 0.447 168 K N 0.801 121.127 120.400 -0.123 0.000 2.034 168 K HA -0.170 4.151 4.320 0.000 0.000 0.214 168 K C 2.388 178.912 176.600 -0.126 0.000 1.051 168 K CA 2.171 58.419 56.287 -0.064 0.000 0.931 168 K CB -0.882 31.609 32.500 -0.014 0.000 0.715 168 K HN 0.527 nan 8.250 nan 0.000 0.446 169 S N 0.632 116.195 115.700 -0.229 0.000 2.368 169 S HA -0.074 4.396 4.470 0.000 0.000 0.225 169 S C 1.951 176.227 174.600 -0.540 0.000 1.030 169 S CA 1.126 58.991 58.200 -0.559 0.000 0.999 169 S CB -0.305 62.424 63.200 -0.785 0.000 0.844 169 S HN 0.161 nan 8.310 nan 0.000 0.459 170 L N 1.672 122.706 121.223 -0.315 0.000 2.217 170 L HA -0.056 4.284 4.340 0.000 0.000 0.211 170 L C 2.095 179.039 176.870 0.123 0.000 1.107 170 L CA 0.670 55.446 54.840 -0.107 0.000 0.783 170 L CB -0.642 41.357 42.059 -0.099 0.000 0.919 170 L HN 0.267 nan 8.230 nan 0.000 0.442 171 N N -0.190 118.582 118.700 0.120 0.000 2.166 171 N HA -0.142 4.599 4.740 0.000 0.000 0.186 171 N C 1.882 177.455 175.510 0.105 0.000 1.019 171 N CA 1.050 54.224 53.050 0.207 0.000 0.856 171 N CB -0.307 38.292 38.487 0.187 0.000 0.993 171 N HN 0.106 nan 8.380 nan 0.000 0.426 172 V N 1.119 121.046 119.914 0.021 0.000 2.295 172 V HA -0.164 3.956 4.120 0.000 0.000 0.246 172 V C 2.312 178.436 176.094 0.050 0.000 1.049 172 V CA 1.066 63.387 62.300 0.034 0.000 1.024 172 V CB -0.442 31.391 31.823 0.017 0.000 0.648 172 V HN 0.184 nan 8.190 nan 0.000 0.447 173 L N 0.846 122.064 121.223 -0.010 0.000 2.093 173 L HA -0.113 4.228 4.340 0.000 0.000 0.208 173 L C 2.586 179.540 176.870 0.140 0.000 1.085 173 L CA 2.659 57.488 54.840 -0.018 0.000 0.755 173 L CB -0.888 41.031 42.059 -0.234 0.000 0.904 173 L HN 0.603 nan 8.230 nan 0.000 0.435 174 T N -4.977 109.690 114.554 0.188 0.000 3.160 174 T HA -0.000 4.350 4.350 0.000 0.000 0.257 174 T C 1.781 176.531 174.700 0.083 0.000 1.147 174 T CA 0.835 63.052 62.100 0.195 0.000 1.064 174 T CB -0.443 68.558 68.868 0.221 0.000 0.949 174 T HN 0.238 nan 8.240 nan 0.000 0.526 175 S N 1.188 116.932 115.700 0.072 0.000 2.469 175 S HA 0.060 4.530 4.470 0.000 0.000 0.238 175 S C 1.675 176.268 174.600 -0.012 0.000 0.998 175 S CA 0.530 58.749 58.200 0.032 0.000 0.957 175 S CB -0.277 62.953 63.200 0.050 0.000 0.764 175 S HN 0.463 nan 8.310 nan 0.000 0.514 176 I N 0.524 121.075 120.570 -0.032 0.000 2.385 176 I HA 0.294 4.464 4.170 0.000 0.000 0.244 176 I C 1.015 176.920 176.117 -0.355 0.000 1.089 176 I CA 0.548 61.748 61.300 -0.167 0.000 1.410 176 I CB -1.240 36.655 38.000 -0.175 0.000 1.117 176 I HN 0.186 nan 8.210 nan 0.000 0.429 177 A N 0.411 123.013 122.820 -0.364 0.000 2.605 177 A HA 0.653 4.974 4.320 0.000 0.000 0.294 177 A C -1.108 176.452 177.584 -0.040 0.000 1.062 177 A CA -0.497 51.348 52.037 -0.320 0.000 0.682 177 A CB 0.966 19.573 19.000 -0.655 0.000 1.278 177 A HN 0.058 nan 8.150 nan 0.000 0.410 178 I N 2.996 123.522 120.570 -0.073 0.000 2.315 178 I HA 0.355 4.526 4.170 0.000 0.000 0.291 178 I C -1.847 174.187 176.117 -0.139 0.000 1.006 178 I CA -1.782 59.470 61.300 -0.079 0.000 1.265 178 I CB 1.632 39.557 38.000 -0.125 0.000 1.387 178 I HN 0.464 nan 8.210 nan 0.000 0.475 179 P HA 0.154 nan 4.420 nan 0.000 0.272 179 P C -0.229 176.913 177.300 -0.264 0.000 1.223 179 P CA -0.382 62.454 63.100 -0.441 0.000 0.784 179 P CB 1.323 32.459 31.700 -0.941 0.000 0.923 180 K N 0.155 120.425 120.400 -0.217 0.000 2.076 180 K HA 0.104 4.425 4.320 0.000 0.000 0.204 180 K C 0.403 176.931 176.600 -0.120 0.000 1.051 180 K CA 0.919 57.117 56.287 -0.147 0.000 0.949 180 K CB 0.086 32.515 32.500 -0.119 0.000 0.726 180 K HN 0.275 nan 8.250 nan 0.000 0.443 181 V N 1.660 121.483 119.914 -0.151 0.000 2.735 181 V HA 0.388 4.509 4.120 0.000 0.000 0.310 181 V C -0.664 175.335 176.094 -0.158 0.000 1.061 181 V CA -0.847 61.392 62.300 -0.101 0.000 0.913 181 V CB 2.236 34.012 31.823 -0.078 0.000 1.005 181 V HN 0.061 nan 8.190 nan 0.000 0.428 182 I N 2.783 123.281 120.570 -0.119 0.000 2.436 182 I HA 0.445 4.616 4.170 0.000 0.000 0.289 182 I C -0.826 175.177 176.117 -0.189 0.000 1.010 182 I CA -0.456 60.791 61.300 -0.088 0.000 1.098 182 I CB 1.749 39.790 38.000 0.069 0.000 1.266 182 I HN 0.735 nan 8.210 nan 0.000 0.434 183 H N 5.096 123.959 119.070 -0.346 0.000 2.466 183 H HA 0.652 5.210 4.556 0.003 0.000 0.338 183 H C -0.484 174.704 175.328 -0.233 0.000 1.091 183 H CA -0.202 55.641 56.048 -0.342 0.000 1.207 183 H CB 1.237 30.707 29.762 -0.486 0.000 1.466 183 H HN 0.662 nan 8.280 nan 0.000 0.493 184 S N 2.629 118.128 115.700 -0.335 0.000 2.794 184 S HA 0.362 4.832 4.470 0.000 0.000 0.299 184 S C -0.769 173.858 174.600 0.045 0.000 1.179 184 S CA -0.897 57.192 58.200 -0.184 0.000 0.838 184 S CB 1.475 64.290 63.200 -0.641 0.000 1.206 184 S HN 0.727 nan 8.310 nan 0.000 0.523 185 D N -0.109 120.410 120.400 0.198 0.000 2.478 185 D HA 0.213 4.854 4.640 0.000 0.000 0.274 185 D C 0.504 177.037 176.300 0.387 0.000 1.234 185 D CA -0.504 53.668 54.000 0.286 0.000 1.069 185 D CB -0.024 40.933 40.800 0.263 0.000 1.113 185 D HN 0.503 nan 8.370 nan 0.000 0.571 186 Q N -0.568 119.380 119.800 0.248 0.000 2.373 186 Q HA 0.174 4.514 4.340 0.000 0.000 0.206 186 Q C 0.671 176.735 176.000 0.107 0.000 0.942 186 Q CA 0.067 55.943 55.803 0.123 0.000 0.953 186 Q CB -0.123 28.633 28.738 0.029 0.000 1.022 186 Q HN 0.580 nan 8.270 nan 0.000 0.502 187 G N 0.498 109.426 108.800 0.214 0.000 2.368 187 G HA2 0.095 4.055 3.960 0.000 0.000 0.233 187 G HA3 0.095 4.055 3.960 0.000 0.000 0.233 187 G C 1.043 175.867 174.900 -0.126 0.000 1.267 187 G CA 0.358 45.479 45.100 0.035 0.000 0.873 187 G HN 0.295 nan 8.290 nan 0.000 0.539 188 A N 2.479 125.181 122.820 -0.197 0.000 1.978 188 A HA 0.099 4.420 4.320 0.000 0.000 0.220 188 A C 2.775 180.192 177.584 -0.277 0.000 1.170 188 A CA 2.359 54.278 52.037 -0.197 0.000 0.636 188 A CB -0.578 18.315 19.000 -0.179 0.000 0.810 188 A HN 1.467 nan 8.150 nan 0.000 0.448 189 A N -1.126 121.385 122.820 -0.516 0.000 1.978 189 A HA 0.008 4.329 4.320 0.000 0.000 0.220 189 A C 1.721 178.963 177.584 -0.571 0.000 1.170 189 A CA 1.679 53.330 52.037 -0.643 0.000 0.636 189 A CB -0.603 17.828 19.000 -0.949 0.000 0.810 189 A HN 0.519 nan 8.150 nan 0.000 0.448 190 F N -0.457 119.397 119.950 -0.160 0.000 2.656 190 F HA 0.095 4.622 4.527 0.001 0.000 0.291 190 F C 2.299 178.259 175.800 0.266 0.000 1.122 190 F CA 1.134 59.069 58.000 -0.108 0.000 1.427 190 F CB -0.620 38.425 39.000 0.075 0.000 1.125 190 F HN 0.240 nan 8.300 nan 0.000 0.583 191 T N -2.654 111.999 114.554 0.166 0.000 3.069 191 T HA 0.154 4.505 4.350 0.000 0.000 0.252 191 T C 0.818 175.537 174.700 0.033 0.000 1.053 191 T CA 0.097 62.178 62.100 -0.032 0.000 0.964 191 T CB -0.751 67.969 68.868 -0.248 0.000 1.005 191 T HN 0.098 nan 8.240 nan 0.000 0.532 192 S N 1.669 117.428 115.700 0.099 0.000 2.593 192 S HA 0.267 4.737 4.470 0.000 0.000 0.269 192 S C 1.578 176.267 174.600 0.148 0.000 1.334 192 S CA -0.093 58.159 58.200 0.086 0.000 1.015 192 S CB 1.267 64.507 63.200 0.067 0.000 0.912 192 S HN 0.436 nan 8.310 nan 0.000 0.541 193 S N 1.061 116.820 115.700 0.098 0.000 2.428 193 S HA -0.091 4.379 4.470 0.000 0.000 0.230 193 S C 1.633 176.310 174.600 0.129 0.000 1.014 193 S CA 0.983 59.245 58.200 0.102 0.000 0.957 193 S CB -1.355 61.881 63.200 0.060 0.000 0.784 193 S HN 0.798 nan 8.310 nan 0.000 0.499 194 T N 1.920 116.555 114.554 0.136 0.000 2.684 194 T HA -0.034 4.316 4.350 0.000 0.000 0.267 194 T C 1.274 176.127 174.700 0.254 0.000 1.036 194 T CA 1.490 63.686 62.100 0.159 0.000 1.148 194 T CB -0.609 68.334 68.868 0.125 0.000 0.863 194 T HN 0.422 nan 8.240 nan 0.000 0.436 195 F N 2.153 122.182 119.950 0.132 0.000 2.134 195 F HA 0.029 4.556 4.527 0.000 0.000 0.299 195 F C 2.507 178.479 175.800 0.286 0.000 1.097 195 F CA 0.706 58.827 58.000 0.202 0.000 1.264 195 F CB -0.852 38.266 39.000 0.197 0.000 1.001 195 F HN 0.144 nan 8.300 nan 0.000 0.479 196 A N -0.089 122.876 122.820 0.243 0.000 1.883 196 A HA -0.250 4.071 4.320 0.000 0.000 0.217 196 A C 2.162 179.776 177.584 0.051 0.000 1.186 196 A CA 2.036 54.148 52.037 0.126 0.000 0.624 196 A CB -0.977 18.111 19.000 0.148 0.000 0.822 196 A HN 0.526 nan 8.150 nan 0.000 0.444 197 E N -1.710 118.540 120.200 0.084 0.000 2.058 197 E HA -0.260 4.090 4.350 0.000 0.000 0.194 197 E C 1.761 178.386 176.600 0.042 0.000 0.997 197 E CA 1.454 57.887 56.400 0.056 0.000 0.801 197 E CB -0.291 29.457 29.700 0.079 0.000 0.746 197 E HN 0.852 nan 8.360 nan 0.000 0.450 198 W N 1.358 122.595 121.300 -0.104 0.000 2.335 198 W HA -0.272 4.387 4.660 -0.000 0.000 0.311 198 W C 2.318 178.714 176.519 -0.204 0.000 1.213 198 W CA 2.352 59.614 57.345 -0.138 0.000 1.274 198 W CB -0.360 29.018 29.460 -0.136 0.000 1.148 198 W HN 0.043 nan 8.180 nan 0.000 0.498 199 A N 0.371 123.078 122.820 -0.188 0.000 1.902 199 A HA -0.221 4.100 4.320 0.000 0.000 0.217 199 A C 2.058 179.440 177.584 -0.338 0.000 1.181 199 A CA 2.009 53.809 52.037 -0.395 0.000 0.623 199 A CB -1.034 17.821 19.000 -0.242 0.000 0.818 199 A HN 0.410 nan 8.150 nan 0.000 0.443 200 K N -0.103 120.176 120.400 -0.201 0.000 2.057 200 K HA -0.185 4.135 4.320 0.000 0.000 0.207 200 K C 1.845 178.337 176.600 -0.180 0.000 1.049 200 K CA 1.624 57.821 56.287 -0.150 0.000 0.931 200 K CB -0.205 32.246 32.500 -0.081 0.000 0.714 200 K HN 0.610 nan 8.250 nan 0.000 0.440 201 E N -0.084 119.989 120.200 -0.212 0.000 2.160 201 E HA -0.197 4.153 4.350 0.000 0.000 0.195 201 E C 1.808 178.246 176.600 -0.270 0.000 0.991 201 E CA 1.139 57.411 56.400 -0.214 0.000 0.810 201 E CB 0.069 29.642 29.700 -0.211 0.000 0.742 201 E HN 0.258 nan 8.360 nan 0.000 0.466 202 R N -1.012 119.250 120.500 -0.396 0.000 2.334 202 R HA 0.102 4.442 4.340 0.000 0.000 0.216 202 R C 0.920 177.052 176.300 -0.280 0.000 0.905 202 R CA 0.483 56.347 56.100 -0.393 0.000 1.064 202 R CB 0.865 30.787 30.300 -0.630 0.000 1.046 202 R HN 0.196 nan 8.270 nan 0.000 0.508 203 G N 1.508 110.170 108.800 -0.230 0.000 2.160 203 G HA2 -0.267 3.694 3.960 0.000 0.000 0.244 203 G HA3 -0.267 3.694 3.960 0.000 0.000 0.244 203 G C 0.017 174.826 174.900 -0.151 0.000 1.022 203 G CA -0.141 44.863 45.100 -0.159 0.000 0.741 203 G HN 0.232 nan 8.290 nan 0.000 0.508 204 I N 0.986 121.437 120.570 -0.199 0.000 2.331 204 I HA 0.249 4.419 4.170 0.000 0.000 0.292 204 I C 0.824 176.882 176.117 -0.099 0.000 0.998 204 I CA -0.957 60.243 61.300 -0.166 0.000 1.267 204 I CB 1.091 38.953 38.000 -0.231 0.000 1.386 204 I HN 0.167 nan 8.210 nan 0.000 0.476 205 H N 7.588 126.571 119.070 -0.145 0.000 2.800 205 H HA 0.338 4.893 4.556 -0.001 0.000 0.291 205 H C -0.996 174.239 175.328 -0.156 0.000 1.076 205 H CA -0.436 55.537 56.048 -0.125 0.000 1.452 205 H CB 0.825 30.523 29.762 -0.108 0.000 1.461 205 H HN 0.474 nan 8.280 nan 0.000 0.488 206 L N 5.210 126.122 121.223 -0.518 0.000 2.292 206 L HA 0.279 4.620 4.340 0.000 0.000 0.284 206 L C 0.323 176.745 176.870 -0.747 0.000 1.065 206 L CA -0.210 54.307 54.840 -0.538 0.000 0.806 206 L CB 1.169 42.975 42.059 -0.421 0.000 1.175 206 L HN 0.581 nan 8.230 nan 0.000 0.431 207 E N 2.627 122.390 120.200 -0.728 0.000 2.238 207 E HA 0.597 4.947 4.350 0.000 0.000 0.267 207 E C -1.541 174.437 176.600 -1.037 0.000 0.887 207 E CA -0.579 55.444 56.400 -0.629 0.000 0.769 207 E CB 2.256 31.800 29.700 -0.260 0.000 1.187 207 E HN 0.233 nan 8.360 nan 0.000 0.416 208 F N 0.667 120.444 119.950 -0.288 0.000 2.577 208 F HA 0.566 5.092 4.527 -0.001 0.000 0.318 208 F C 0.368 176.064 175.800 -0.173 0.000 1.065 208 F CA -0.578 57.264 58.000 -0.263 0.000 0.929 208 F CB 2.057 41.014 39.000 -0.072 0.000 1.237 208 F HN 0.449 nan 8.300 nan 0.000 0.468 221 E N 0.898 121.007 120.200 -0.151 0.000 2.106 221 E HA -0.202 4.149 4.350 0.000 0.000 0.192 221 E C 2.139 178.701 176.600 -0.063 0.000 0.984 221 E CA 1.517 57.870 56.400 -0.078 0.000 0.806 221 E CB 0.014 29.681 29.700 -0.055 0.000 0.750 221 E HN 0.422 nan 8.360 nan 0.000 0.458 222 R N 1.453 121.910 120.500 -0.073 0.000 2.073 222 R HA -0.201 4.140 4.340 0.000 0.000 0.234 222 R C 2.243 178.504 176.300 -0.065 0.000 1.134 222 R CA 1.698 57.763 56.100 -0.058 0.000 0.952 222 R CB -0.028 30.239 30.300 -0.055 0.000 0.850 222 R HN -0.120 nan 8.270 nan 0.000 0.433 223 K N 1.012 121.362 120.400 -0.083 0.000 2.032 223 K HA -0.131 4.190 4.320 0.000 0.000 0.209 223 K C 1.714 178.268 176.600 -0.077 0.000 1.048 223 K CA 2.097 58.331 56.287 -0.089 0.000 0.927 223 K CB -0.382 32.056 32.500 -0.104 0.000 0.712 223 K HN 0.270 nan 8.250 nan 0.000 0.441 224 N N -0.188 118.475 118.700 -0.063 0.000 2.120 224 N HA -0.107 4.633 4.740 0.000 0.000 0.188 224 N C 1.758 177.245 175.510 -0.038 0.000 1.024 224 N CA 1.385 54.411 53.050 -0.041 0.000 0.852 224 N CB -0.110 38.368 38.487 -0.016 0.000 1.003 224 N HN 0.176 nan 8.380 nan 0.000 0.424 225 S N 1.129 116.806 115.700 -0.038 0.000 2.359 225 S HA -0.129 4.341 4.470 0.000 0.000 0.224 225 S C 1.245 175.818 174.600 -0.046 0.000 1.035 225 S CA 1.180 59.359 58.200 -0.034 0.000 1.018 225 S CB -0.250 62.932 63.200 -0.029 0.000 0.876 225 S HN 0.280 nan 8.310 nan 0.000 0.448 226 D N 1.393 121.760 120.400 -0.056 0.000 2.106 226 D HA -0.106 4.534 4.640 0.000 0.000 0.191 226 D C 1.809 178.063 176.300 -0.077 0.000 0.997 226 D CA 1.070 55.029 54.000 -0.068 0.000 0.834 226 D CB -0.471 40.279 40.800 -0.084 0.000 0.956 226 D HN 0.372 nan 8.370 nan 0.000 0.448 227 I N 0.619 121.140 120.570 -0.081 0.000 2.163 227 I HA -0.297 3.873 4.170 0.000 0.000 0.243 227 I C 2.266 178.334 176.117 -0.081 0.000 1.085 227 I CA 1.276 62.524 61.300 -0.086 0.000 1.347 227 I CB -0.247 37.703 38.000 -0.082 0.000 1.044 227 I HN -0.019 nan 8.210 nan 0.000 0.408 228 K N 0.385 120.744 120.400 -0.068 0.000 2.063 228 K HA -0.195 4.125 4.320 0.000 0.000 0.208 228 K C 2.345 178.903 176.600 -0.070 0.000 1.048 228 K CA 1.399 57.644 56.287 -0.070 0.000 0.928 228 K CB -0.225 32.246 32.500 -0.049 0.000 0.713 228 K HN 0.213 nan 8.250 nan 0.000 0.442 229 R N 0.814 121.279 120.500 -0.059 0.000 2.096 229 R HA -0.056 4.285 4.340 0.000 0.000 0.235 229 R C 2.328 178.592 176.300 -0.059 0.000 1.127 229 R CA 1.031 57.099 56.100 -0.053 0.000 0.968 229 R CB -0.196 30.077 30.300 -0.045 0.000 0.861 229 R HN 0.167 nan 8.270 nan 0.000 0.440 230 L N 0.452 121.634 121.223 -0.069 0.000 2.017 230 L HA -0.234 4.106 4.340 0.000 0.000 0.208 230 L C 2.362 179.191 176.870 -0.067 0.000 1.073 230 L CA 1.394 56.192 54.840 -0.071 0.000 0.745 230 L CB -0.471 41.537 42.059 -0.085 0.000 0.894 230 L HN 0.277 nan 8.230 nan 0.000 0.432 231 L N -0.903 120.268 121.223 -0.086 0.000 2.046 231 L HA -0.208 4.132 4.340 0.000 0.000 0.208 231 L C 2.631 179.446 176.870 -0.091 0.000 1.077 231 L CA 1.553 56.329 54.840 -0.107 0.000 0.747 231 L CB -0.943 41.009 42.059 -0.179 0.000 0.896 231 L HN 0.292 nan 8.230 nan 0.000 0.432 232 T N -0.646 113.858 114.554 -0.083 0.000 2.684 232 T HA -0.240 4.111 4.350 0.000 0.000 0.267 232 T C 1.971 176.646 174.700 -0.041 0.000 1.036 232 T CA 1.300 63.361 62.100 -0.064 0.000 1.148 232 T CB -0.139 68.695 68.868 -0.056 0.000 0.863 232 T HN 0.207 nan 8.240 nan 0.000 0.436 233 K N 0.616 120.993 120.400 -0.039 0.000 2.057 233 K HA 0.008 4.328 4.320 0.000 0.000 0.207 233 K C 2.208 178.799 176.600 -0.016 0.000 1.049 233 K CA 1.011 57.281 56.287 -0.028 0.000 0.931 233 K CB -0.312 32.168 32.500 -0.033 0.000 0.714 233 K HN 0.323 nan 8.250 nan 0.000 0.440 234 L N 1.003 122.218 121.223 -0.013 0.000 2.362 234 L HA -0.131 4.210 4.340 0.000 0.000 0.219 234 L C 2.133 179.026 176.870 0.038 0.000 1.134 234 L CA 0.542 55.389 54.840 0.011 0.000 0.807 234 L CB -0.251 41.820 42.059 0.019 0.000 0.927 234 L HN 0.238 nan 8.230 nan 0.000 0.447 235 L N -0.601 120.638 121.223 0.028 0.000 2.217 235 L HA -0.051 4.289 4.340 0.000 0.000 0.211 235 L C 0.951 177.846 176.870 0.042 0.000 1.107 235 L CA 0.051 54.923 54.840 0.052 0.000 0.783 235 L CB -0.214 41.857 42.059 0.021 0.000 0.919 235 L HN -0.023 nan 8.230 nan 0.000 0.442 236 V N 1.454 121.380 119.914 0.020 0.000 2.509 236 V HA 0.103 4.223 4.120 0.000 0.000 0.297 236 V C 1.397 177.502 176.094 0.019 0.000 1.014 236 V CA 1.111 63.420 62.300 0.014 0.000 1.127 236 V CB -0.150 31.674 31.823 0.002 0.000 0.925 236 V HN 0.656 nan 8.190 nan 0.000 0.480 237 G N 4.982 113.794 108.800 0.020 0.000 2.179 237 G HA2 -0.295 3.665 3.960 0.000 0.000 0.260 237 G HA3 -0.295 3.665 3.960 0.000 0.000 0.260 237 G C 0.427 175.344 174.900 0.029 0.000 0.977 237 G CA 0.434 45.546 45.100 0.020 0.000 0.641 237 G HN 1.158 nan 8.290 nan 0.000 0.533 238 R N -1.608 118.918 120.500 0.042 0.000 2.433 238 R HA 0.274 4.614 4.340 0.000 0.000 0.274 238 R C -1.699 174.655 176.300 0.091 0.000 1.189 238 R CA -0.265 55.868 56.100 0.055 0.000 1.307 238 R CB 0.021 30.351 30.300 0.050 0.000 1.385 238 R HN 0.225 nan 8.270 nan 0.000 0.752 239 P HA -0.162 nan 4.420 nan 0.000 0.220 239 P C 1.043 178.477 177.300 0.225 0.000 1.148 239 P CA 1.612 64.803 63.100 0.152 0.000 0.803 239 P CB 0.213 31.976 31.700 0.105 0.000 0.782 240 T N -4.268 110.362 114.554 0.127 0.000 3.148 240 T HA 0.127 4.477 4.350 0.000 0.000 0.253 240 T C 1.382 176.082 174.700 0.000 0.000 1.134 240 T CA 0.340 62.483 62.100 0.071 0.000 1.051 240 T CB -0.325 68.561 68.868 0.031 0.000 0.959 240 T HN -0.072 nan 8.240 nan 0.000 0.525 241 K N 0.889 121.322 120.400 0.055 0.000 2.374 241 K HA 0.177 4.497 4.320 0.000 0.000 0.196 241 K C 1.760 178.389 176.600 0.049 0.000 1.023 241 K CA -0.155 56.148 56.287 0.027 0.000 1.103 241 K CB -0.339 32.187 32.500 0.044 0.000 0.848 241 K HN 0.727 nan 8.250 nan 0.000 0.528 242 W N 0.181 121.522 121.300 0.068 0.000 2.374 242 W HA -0.242 4.420 4.660 0.004 0.000 0.288 242 W C 1.481 178.032 176.519 0.052 0.000 1.218 242 W CA 0.408 57.780 57.345 0.044 0.000 1.245 242 W CB -1.195 28.287 29.460 0.037 0.000 1.126 242 W HN 0.072 nan 8.180 nan 0.000 0.545 243 Y N 3.331 123.239 120.300 -0.653 0.000 2.128 243 Y HA -0.265 4.285 4.550 0.000 0.000 0.284 243 Y C 1.794 177.572 175.900 -0.203 0.000 1.154 243 Y CA 2.674 60.416 58.100 -0.596 0.000 1.149 243 Y CB -0.794 37.256 38.460 -0.684 0.000 0.976 243 Y HN -0.067 nan 8.280 nan 0.000 0.505 244 D N 0.163 120.440 120.400 -0.205 0.000 2.219 244 D HA -0.145 4.495 4.640 0.000 0.000 0.205 244 D C 1.804 178.005 176.300 -0.165 0.000 0.970 244 D CA 1.534 55.416 54.000 -0.196 0.000 0.851 244 D CB -0.209 40.571 40.800 -0.034 0.000 0.943 244 D HN 0.408 nan 8.370 nan 0.000 0.488 245 L N 0.024 121.199 121.223 -0.080 0.000 2.509 245 L HA 0.103 4.444 4.340 0.000 0.000 0.222 245 L C 1.766 178.610 176.870 -0.044 0.000 1.123 245 L CA -0.153 54.665 54.840 -0.036 0.000 0.856 245 L CB -0.030 42.044 42.059 0.025 0.000 0.985 245 L HN 0.076 nan 8.230 nan 0.000 0.456 246 L N 1.550 122.738 121.223 -0.058 0.000 2.013 246 L HA -0.146 4.194 4.340 0.000 0.000 0.212 246 L C -0.406 176.408 176.870 -0.094 0.000 1.073 246 L CA 2.312 57.133 54.840 -0.032 0.000 0.753 246 L CB -1.286 40.767 42.059 -0.010 0.000 0.890 246 L HN 0.113 nan 8.230 nan 0.000 0.432 247 P HA -0.129 nan 4.420 nan 0.000 0.218 247 P C 1.931 179.171 177.300 -0.100 0.000 1.148 247 P CA 1.204 64.234 63.100 -0.117 0.000 0.822 247 P CB 0.014 31.645 31.700 -0.115 0.000 0.784 248 V N -0.952 118.909 119.914 -0.088 0.000 2.591 248 V HA -0.141 3.979 4.120 0.000 0.000 0.249 248 V C 2.421 178.460 176.094 -0.091 0.000 1.053 248 V CA 1.278 63.530 62.300 -0.080 0.000 1.068 248 V CB -1.032 30.755 31.823 -0.060 0.000 0.689 248 V HN -0.036 nan 8.190 nan 0.000 0.462 249 V N 0.111 119.974 119.914 -0.085 0.000 2.287 249 V HA -0.375 3.746 4.120 0.000 0.000 0.248 249 V C 2.428 178.434 176.094 -0.146 0.000 1.053 249 V CA 2.600 64.840 62.300 -0.100 0.000 1.027 249 V CB -0.654 31.125 31.823 -0.074 0.000 0.646 249 V HN 0.627 nan 8.190 nan 0.000 0.447 250 Q N -0.471 119.233 119.800 -0.159 0.000 2.046 250 Q HA -0.169 4.171 4.340 0.000 0.000 0.200 250 Q C 2.320 178.165 176.000 -0.258 0.000 0.975 250 Q CA 1.666 57.330 55.803 -0.231 0.000 0.836 250 Q CB -0.165 28.440 28.738 -0.222 0.000 0.896 250 Q HN 0.601 nan 8.270 nan 0.000 0.428 251 L N 0.448 121.561 121.223 -0.182 0.000 2.013 251 L HA -0.264 4.076 4.340 0.000 0.000 0.212 251 L C 2.596 179.358 176.870 -0.180 0.000 1.073 251 L CA 1.396 56.138 54.840 -0.163 0.000 0.753 251 L CB -0.630 41.360 42.059 -0.116 0.000 0.890 251 L HN 0.351 nan 8.230 nan 0.000 0.432 252 A N -0.209 122.513 122.820 -0.164 0.000 1.877 252 A HA -0.176 4.144 4.320 0.000 0.000 0.216 252 A C 2.236 179.698 177.584 -0.204 0.000 1.186 252 A CA 1.500 53.440 52.037 -0.161 0.000 0.620 252 A CB -0.735 18.181 19.000 -0.139 0.000 0.822 252 A HN 0.359 nan 8.150 nan 0.000 0.443 253 L N -0.186 120.897 121.223 -0.234 0.000 2.046 253 L HA -0.196 4.145 4.340 0.000 0.000 0.208 253 L C 1.820 178.506 176.870 -0.306 0.000 1.077 253 L CA 1.311 55.992 54.840 -0.265 0.000 0.747 253 L CB -0.512 41.377 42.059 -0.284 0.000 0.896 253 L HN 0.389 nan 8.230 nan 0.000 0.432 254 N N -0.297 118.175 118.700 -0.380 0.000 2.467 254 N HA -0.044 4.696 4.740 0.000 0.000 0.184 254 N C 0.472 175.871 175.510 -0.185 0.000 1.106 254 N CA 0.571 53.379 53.050 -0.402 0.000 0.892 254 N CB 0.010 38.026 38.487 -0.784 0.000 0.969 254 N HN 0.403 nan 8.380 nan 0.000 0.454 255 N N 0.060 118.642 118.700 -0.196 0.000 2.416 255 N HA 0.106 4.847 4.740 0.000 0.000 0.267 255 N C -0.671 174.724 175.510 -0.191 0.000 1.294 255 N CA 0.110 53.053 53.050 -0.179 0.000 0.891 255 N CB 1.235 39.619 38.487 -0.171 0.000 1.238 255 N HN -0.089 nan 8.380 nan 0.000 0.508 256 T N 0.228 114.649 114.554 -0.221 0.000 2.893 256 T HA 0.395 4.745 4.350 0.000 0.000 0.291 256 T C -0.657 173.941 174.700 -0.170 0.000 1.028 256 T CA -0.336 61.680 62.100 -0.139 0.000 0.995 256 T CB 1.435 70.165 68.868 -0.229 0.000 1.051 256 T HN -0.034 nan 8.240 nan 0.000 0.470 257 Y N 1.290 121.702 120.300 0.187 0.000 2.319 257 Y HA 0.371 4.919 4.550 -0.002 0.000 0.328 257 Y C 1.314 177.300 175.900 0.143 0.000 1.133 257 Y CA -0.324 57.867 58.100 0.153 0.000 1.265 257 Y CB 0.711 39.247 38.460 0.127 0.000 1.218 257 Y HN 0.518 nan 8.280 nan 0.000 0.508 258 S N 4.422 120.241 115.700 0.198 0.000 2.617 258 S HA 0.124 4.594 4.470 0.000 0.000 0.269 258 S C -1.471 173.210 174.600 0.134 0.000 1.292 258 S CA -1.071 57.203 58.200 0.122 0.000 1.010 258 S CB 0.942 64.179 63.200 0.063 0.000 0.944 258 S HN 0.538 nan 8.310 nan 0.000 0.536 259 P HA -0.119 nan 4.420 nan 0.000 0.216 259 P C 0.944 178.267 177.300 0.040 0.000 1.157 259 P CA 1.017 64.154 63.100 0.061 0.000 0.880 259 P CB 0.001 31.724 31.700 0.039 0.000 0.791 260 V N -3.506 116.431 119.914 0.039 0.000 3.661 260 V HA 0.138 4.259 4.120 0.000 0.000 0.271 260 V C 1.098 177.215 176.094 0.038 0.000 1.315 260 V CA 0.149 62.465 62.300 0.027 0.000 1.072 260 V CB -0.631 31.204 31.823 0.020 0.000 0.830 260 V HN -0.046 nan 8.190 nan 0.000 0.443 261 L N 0.227 121.490 121.223 0.066 0.000 2.375 261 L HA 0.451 4.792 4.340 0.000 0.000 0.268 261 L C 1.102 178.024 176.870 0.087 0.000 1.058 261 L CA -0.336 54.559 54.840 0.092 0.000 0.803 261 L CB 1.202 43.333 42.059 0.121 0.000 1.212 261 L HN -0.037 nan 8.230 nan 0.000 0.451 262 K N 0.705 121.126 120.400 0.035 0.000 2.367 262 K HA 0.180 4.500 4.320 0.000 0.000 0.194 262 K C -0.879 175.545 176.600 -0.293 0.000 1.027 262 K CA 0.333 56.503 56.287 -0.195 0.000 1.075 262 K CB 0.392 32.672 32.500 -0.365 0.000 0.845 262 K HN 0.310 nan 8.250 nan 0.000 0.529 263 Y N 0.317 120.777 120.300 0.266 0.000 2.545 263 Y HA 0.139 4.689 4.550 -0.000 0.000 0.348 263 Y C 0.581 176.498 175.900 0.029 0.000 1.002 263 Y CA -1.441 56.791 58.100 0.220 0.000 1.039 263 Y CB 1.408 39.948 38.460 0.133 0.000 1.271 263 Y HN -0.121 nan 8.280 nan 0.000 0.467 264 T N -1.347 113.176 114.554 -0.051 0.000 2.868 264 T HA 0.189 4.539 4.350 0.000 0.000 0.292 264 T C -2.138 172.589 174.700 0.045 0.000 1.028 264 T CA -1.679 60.309 62.100 -0.188 0.000 1.059 264 T CB 1.284 69.953 68.868 -0.330 0.000 0.991 264 T HN 0.337 nan 8.240 nan 0.000 0.531 265 P HA -0.195 nan 4.420 nan 0.000 0.216 265 P C 1.476 178.966 177.300 0.317 0.000 1.153 265 P CA 1.184 64.355 63.100 0.119 0.000 0.858 265 P CB -0.176 31.511 31.700 -0.023 0.000 0.789 266 H N 0.378 119.605 119.070 0.262 0.000 2.319 266 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 266 H C 1.835 177.357 175.328 0.323 0.000 1.092 266 H CA 1.928 58.242 56.048 0.444 0.000 1.302 266 H CB -0.284 29.665 29.762 0.311 0.000 1.373 266 H HN 0.156 nan 8.280 nan 0.000 0.497 267 Q N 0.086 120.085 119.800 0.331 0.000 2.096 267 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 267 Q C 2.821 178.868 176.000 0.079 0.000 0.982 267 Q CA 1.581 57.521 55.803 0.228 0.000 0.850 267 Q CB 0.026 28.918 28.738 0.258 0.000 0.901 267 Q HN 0.448 nan 8.270 nan 0.000 0.422 268 L N -0.301 120.959 121.223 0.062 0.000 2.093 268 L HA -0.165 4.176 4.340 0.000 0.000 0.208 268 L C 2.248 179.077 176.870 -0.068 0.000 1.085 268 L CA 0.400 55.231 54.840 -0.015 0.000 0.755 268 L CB -0.325 41.754 42.059 0.033 0.000 0.904 268 L HN 0.246 nan 8.230 nan 0.000 0.435 269 L N -0.620 120.526 121.223 -0.128 0.000 2.027 269 L HA -0.097 4.243 4.340 0.000 0.000 0.206 269 L C 1.551 178.113 176.870 -0.515 0.000 1.074 269 L CA 1.830 56.434 54.840 -0.393 0.000 0.745 269 L CB -0.340 41.257 42.059 -0.771 0.000 0.898 269 L HN 0.039 nan 8.230 nan 0.000 0.433 270 F N 0.303 120.118 119.950 -0.225 0.000 2.660 270 F HA 0.477 5.004 4.527 0.000 0.000 0.297 270 F C 1.382 177.128 175.800 -0.091 0.000 1.132 270 F CA 0.161 58.048 58.000 -0.188 0.000 1.372 270 F CB -0.682 38.131 39.000 -0.310 0.000 1.003 270 F HN 0.222 nan 8.300 nan 0.000 0.524 294 L N 2.476 123.695 121.223 -0.006 0.000 1.990 294 L HA 0.164 4.504 4.340 0.000 0.000 0.213 294 L C 2.220 179.080 176.870 -0.018 0.000 1.072 294 L CA 1.924 56.757 54.840 -0.011 0.000 0.755 294 L CB -0.908 41.143 42.059 -0.014 0.000 0.889 294 L HN 0.513 nan 8.230 nan 0.000 0.432 295 L N -0.501 120.711 121.223 -0.018 0.000 2.083 295 L HA -0.240 4.100 4.340 0.000 0.000 0.209 295 L C 2.566 179.431 176.870 -0.008 0.000 1.083 295 L CA 1.867 56.694 54.840 -0.023 0.000 0.752 295 L CB -1.105 40.942 42.059 -0.020 0.000 0.899 295 L HN 0.581 nan 8.230 nan 0.000 0.433 296 Q N -0.557 119.247 119.800 0.007 0.000 2.046 296 Q HA -0.230 4.110 4.340 0.000 0.000 0.200 296 Q C 2.032 178.047 176.000 0.025 0.000 0.975 296 Q CA 1.854 57.672 55.803 0.026 0.000 0.836 296 Q CB 0.109 28.863 28.738 0.027 0.000 0.896 296 Q HN 0.491 nan 8.270 nan 0.000 0.428 297 E N 0.097 120.301 120.200 0.007 0.000 2.085 297 E HA -0.199 4.151 4.350 0.000 0.000 0.194 297 E C 1.919 178.512 176.600 -0.013 0.000 0.994 297 E CA 1.376 57.775 56.400 -0.001 0.000 0.801 297 E CB -0.071 29.624 29.700 -0.009 0.000 0.743 297 E HN 0.395 nan 8.360 nan 0.000 0.453 298 I N 0.600 121.152 120.570 -0.029 0.000 2.142 298 I HA -0.305 3.865 4.170 0.000 0.000 0.240 298 I C 2.445 178.512 176.117 -0.083 0.000 1.078 298 I CA 1.225 62.489 61.300 -0.060 0.000 1.343 298 I CB -0.254 37.700 38.000 -0.076 0.000 1.046 298 I HN 0.025 nan 8.210 nan 0.000 0.405 299 R N 0.013 120.472 120.500 -0.069 0.000 2.127 299 R HA -0.138 4.202 4.340 0.000 0.000 0.238 299 R C 2.306 178.616 176.300 0.017 0.000 1.134 299 R CA 1.750 57.789 56.100 -0.102 0.000 0.975 299 R CB -0.622 29.702 30.300 0.041 0.000 0.865 299 R HN 0.385 nan 8.270 nan 0.000 0.447 300 T N 0.063 114.673 114.554 0.094 0.000 2.684 300 T HA -0.181 4.170 4.350 0.000 0.000 0.267 300 T C 1.891 176.693 174.700 0.170 0.000 1.036 300 T CA 1.867 64.094 62.100 0.212 0.000 1.148 300 T CB -0.214 68.705 68.868 0.085 0.000 0.863 300 T HN 0.233 nan 8.240 nan 0.000 0.436 301 S N 0.198 115.917 115.700 0.031 0.000 2.383 301 S HA 0.075 4.545 4.470 0.000 0.000 0.227 301 S C 1.974 176.563 174.600 -0.018 0.000 1.026 301 S CA 0.709 58.909 58.200 -0.000 0.000 0.981 301 S CB -0.353 62.824 63.200 -0.039 0.000 0.818 301 S HN 0.399 nan 8.310 nan 0.000 0.472 302 L N -0.771 120.386 121.223 -0.110 0.000 2.179 302 L HA 0.014 4.354 4.340 0.000 0.000 0.208 302 L C 1.953 178.728 176.870 -0.158 0.000 1.096 302 L CA 1.145 55.854 54.840 -0.218 0.000 0.779 302 L CB -0.413 41.386 42.059 -0.433 0.000 0.922 302 L HN 0.419 nan 8.230 nan 0.000 0.443 303 Y N -2.237 118.081 120.300 0.029 0.000 2.479 303 Y HA 0.078 4.627 4.550 -0.002 0.000 0.283 303 Y C 1.774 177.635 175.900 -0.065 0.000 1.109 303 Y CA -0.558 57.527 58.100 -0.026 0.000 1.239 303 Y CB 0.246 38.670 38.460 -0.061 0.000 1.108 303 Y HN 0.116 nan 8.280 nan 0.000 0.548 304 H N 0.000 119.150 119.070 0.133 0.000 2.539 304 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 304 H CA 0.000 56.090 56.048 0.069 0.000 1.023 304 H CB 0.000 29.787 29.762 0.042 0.000 1.292 304 H HN 0.000 nan 8.280 nan 0.000 0.496