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 2ow1_1_A DATA FIRST_RESID 110 DATA SEQUENCE FEGDLKWHHH NITYWIQNYS EDLPRAVIDD AFARAFALWS AVTPLTFTRV DATA SEQUENCE YSRDADIVIQ FGVAEHGDGY PFDGKDGLLA HAFPPGPGIQ GDAHFDDDEL DATA SEQUENCE WSLGKGXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XQGYSLFLVA AHQFGHALGL DATA SEQUENCE DHSSVPEALM YPMYRFTEGP PLHKDDVNGI RHLY 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 F HA 0.000 nan 4.527 nan 0.000 0.279 110 F C 0.000 175.672 175.800 -0.213 0.000 0.967 110 F CA 0.000 57.796 58.000 -0.341 0.000 1.383 110 F CB 0.000 38.623 39.000 -0.628 0.000 1.145 111 E N 1.414 121.603 120.200 -0.018 0.000 2.290 111 E HA 0.630 4.980 4.350 0.001 0.000 0.277 111 E C 0.051 176.632 176.600 -0.033 0.000 1.035 111 E CA -0.094 56.290 56.400 -0.026 0.000 0.873 111 E CB 1.883 31.571 29.700 -0.021 0.000 1.029 111 E HN 0.365 nan 8.360 nan 0.000 0.419 112 G N 2.153 110.925 108.800 -0.047 0.000 2.768 112 G HA2 0.330 4.291 3.960 0.001 0.000 0.297 112 G HA3 0.330 4.291 3.960 0.001 0.000 0.297 112 G C -0.840 174.018 174.900 -0.070 0.000 1.430 112 G CA -0.680 44.383 45.100 -0.062 0.000 1.030 112 G HN 0.432 nan 8.290 nan 0.000 0.553 113 D N 1.303 121.657 120.400 -0.077 0.000 2.563 113 D HA 0.157 4.797 4.640 0.001 0.000 0.237 113 D C 0.533 176.778 176.300 -0.091 0.000 1.282 113 D CA 0.160 54.117 54.000 -0.071 0.000 0.816 113 D CB 1.168 41.938 40.800 -0.051 0.000 1.066 113 D HN 0.212 nan 8.370 nan 0.000 0.501 114 L N 0.985 122.128 121.223 -0.133 0.000 2.334 114 L HA 0.474 4.814 4.340 0.001 0.000 0.270 114 L C 0.333 177.069 176.870 -0.224 0.000 1.018 114 L CA -0.823 53.912 54.840 -0.175 0.000 0.811 114 L CB 1.746 43.672 42.059 -0.222 0.000 1.271 114 L HN -0.192 nan 8.230 nan 0.000 0.443 115 K N 0.065 120.346 120.400 -0.197 0.000 2.352 115 K HA 0.470 4.790 4.320 0.001 0.000 0.240 115 K C -1.538 175.017 176.600 -0.076 0.000 1.017 115 K CA -0.900 55.295 56.287 -0.153 0.000 0.851 115 K CB 1.202 33.606 32.500 -0.160 0.000 1.261 115 K HN 0.319 nan 8.250 nan 0.000 0.451 116 W N 1.210 122.681 121.300 0.284 0.000 2.190 116 W HA 0.170 4.830 4.660 0.001 0.000 0.330 116 W C 0.745 177.472 176.519 0.348 0.000 1.299 116 W CA -0.154 57.312 57.345 0.202 0.000 1.215 116 W CB 0.472 29.925 29.460 -0.011 0.000 1.147 116 W HN 0.634 nan 8.180 nan 0.000 0.563 117 H N 1.851 121.195 119.070 0.456 0.000 2.537 117 H HA 0.038 4.594 4.556 0.000 0.000 0.295 117 H C -0.049 175.461 175.328 0.303 0.000 1.054 117 H CA -0.186 56.045 56.048 0.305 0.000 1.156 117 H CB -0.104 29.788 29.762 0.216 0.000 1.468 117 H HN 0.328 nan 8.280 nan 0.000 0.551 118 H N -2.699 116.559 119.070 0.312 0.000 3.046 118 H HA 0.136 4.692 4.556 0.000 0.000 0.361 118 H C -0.675 174.749 175.328 0.160 0.000 1.235 118 H CA -0.759 55.347 56.048 0.096 0.000 1.146 118 H CB 0.758 30.544 29.762 0.040 0.000 1.859 118 H HN 0.253 nan 8.280 nan 0.000 0.548 119 H N 0.344 119.377 119.070 -0.062 0.000 2.648 119 H HA 0.028 4.584 4.556 0.000 0.000 0.265 119 H C 0.214 175.349 175.328 -0.322 0.000 0.961 119 H CA -0.074 55.831 56.048 -0.239 0.000 1.185 119 H CB 0.690 30.375 29.762 -0.129 0.000 1.449 119 H HN 0.524 nan 8.280 nan 0.000 0.523 120 N N 2.247 120.930 118.700 -0.029 0.000 3.034 120 N HA 0.064 4.804 4.740 0.001 0.000 0.265 120 N C -0.492 174.952 175.510 -0.111 0.000 1.166 120 N CA 0.021 53.019 53.050 -0.087 0.000 1.081 120 N CB 0.080 38.560 38.487 -0.012 0.000 1.378 120 N HN 0.252 nan 8.380 nan 0.000 0.520 121 I N 1.223 121.550 120.570 -0.406 0.000 2.529 121 I HA 0.041 4.211 4.170 0.001 0.000 0.284 121 I C 0.901 176.877 176.117 -0.234 0.000 1.082 121 I CA -0.119 60.924 61.300 -0.428 0.000 1.406 121 I CB 0.790 38.415 38.000 -0.624 0.000 1.405 121 I HN 0.353 nan 8.210 nan 0.000 0.548 122 T N 3.182 117.636 114.554 -0.166 0.000 2.885 122 T HA 0.661 5.012 4.350 0.001 0.000 0.285 122 T C -0.788 173.890 174.700 -0.037 0.000 1.019 122 T CA -0.715 61.313 62.100 -0.120 0.000 1.010 122 T CB 1.543 70.335 68.868 -0.125 0.000 1.022 122 T HN 0.484 nan 8.240 nan 0.000 0.466 123 Y N -0.468 119.730 120.300 -0.169 0.000 2.512 123 Y HA 0.810 5.360 4.550 0.000 0.000 0.348 123 Y C -1.680 174.242 175.900 0.037 0.000 0.990 123 Y CA -2.196 55.849 58.100 -0.090 0.000 1.033 123 Y CB 1.443 39.777 38.460 -0.211 0.000 1.259 123 Y HN 0.920 nan 8.280 nan 0.000 0.461 124 W N 5.924 127.220 121.300 -0.007 0.000 2.554 124 W HA 0.651 5.311 4.660 0.000 0.000 0.324 124 W C -1.926 174.582 176.519 -0.018 0.000 1.018 124 W CA -2.496 54.778 57.345 -0.118 0.000 1.243 124 W CB 1.240 30.647 29.460 -0.089 0.000 1.345 124 W HN 0.633 nan 8.180 nan 0.000 0.441 125 I N 7.146 127.590 120.570 -0.210 0.000 2.293 125 I HA -0.045 4.125 4.170 0.001 0.000 0.299 125 I C 1.692 177.346 176.117 -0.772 0.000 1.153 125 I CA 0.234 61.320 61.300 -0.357 0.000 1.302 125 I CB 0.780 38.708 38.000 -0.120 0.000 1.460 125 I HN 0.656 nan 8.210 nan 0.000 0.552 126 Q N 5.883 125.030 119.800 -1.089 0.000 1.993 126 Q HA -0.193 4.148 4.340 0.001 0.000 0.202 126 Q C 0.256 175.973 176.000 -0.472 0.000 0.984 126 Q CA 1.687 56.741 55.803 -1.249 0.000 0.837 126 Q CB 0.317 28.387 28.738 -1.113 0.000 0.902 126 Q HN 0.849 nan 8.270 nan 0.000 0.423 127 N N -2.506 116.016 118.700 -0.296 0.000 3.038 127 N HA 0.298 5.038 4.740 0.001 0.000 0.307 127 N C -1.652 173.776 175.510 -0.137 0.000 1.441 127 N CA -0.663 52.337 53.050 -0.082 0.000 0.772 127 N CB 0.359 38.881 38.487 0.058 0.000 1.651 127 N HN 0.065 nan 8.380 nan 0.000 0.593 128 Y N -1.524 118.807 120.300 0.051 0.000 2.602 128 Y HA 0.614 5.164 4.550 0.001 0.000 0.342 128 Y C 0.538 176.058 175.900 -0.632 0.000 1.029 128 Y CA -1.053 56.904 58.100 -0.240 0.000 1.080 128 Y CB 2.008 40.375 38.460 -0.155 0.000 1.284 128 Y HN 0.619 nan 8.280 nan 0.000 0.485 129 S N 0.035 115.105 115.700 -1.050 0.000 2.586 129 S HA 0.180 4.651 4.470 0.001 0.000 0.274 129 S C 0.368 174.805 174.600 -0.272 0.000 1.281 129 S CA -0.512 57.233 58.200 -0.759 0.000 1.035 129 S CB 0.620 63.304 63.200 -0.861 0.000 0.962 129 S HN 0.753 nan 8.310 nan 0.000 0.512 130 E N 1.786 121.913 120.200 -0.122 0.000 2.502 130 E HA 0.003 4.353 4.350 0.001 0.000 0.194 130 E C 0.209 176.780 176.600 -0.048 0.000 1.062 130 E CA 0.180 56.542 56.400 -0.062 0.000 0.867 130 E CB 0.121 29.807 29.700 -0.024 0.000 0.888 130 E HN 0.592 nan 8.360 nan 0.000 0.510 131 D N 0.286 120.664 120.400 -0.037 0.000 2.305 131 D HA 0.072 4.712 4.640 0.001 0.000 0.206 131 D C 0.424 176.710 176.300 -0.022 0.000 0.974 131 D CA 0.701 54.697 54.000 -0.005 0.000 0.871 131 D CB 0.571 41.409 40.800 0.064 0.000 0.947 131 D HN 0.112 nan 8.370 nan 0.000 0.516 132 L N 0.148 121.337 121.223 -0.056 0.000 2.371 132 L HA 0.419 4.759 4.340 0.001 0.000 0.262 132 L C -2.475 174.342 176.870 -0.089 0.000 1.006 132 L CA -2.156 52.647 54.840 -0.062 0.000 0.818 132 L CB 2.293 44.316 42.059 -0.059 0.000 1.354 132 L HN -0.375 nan 8.230 nan 0.000 0.415 133 P HA 0.178 nan 4.420 nan 0.000 0.269 133 P C 0.135 177.355 177.300 -0.133 0.000 1.209 133 P CA -0.224 62.815 63.100 -0.102 0.000 0.776 133 P CB 0.640 32.297 31.700 -0.071 0.000 0.876 134 R N 2.216 122.574 120.500 -0.236 0.000 2.105 134 R HA -0.176 4.164 4.340 0.001 0.000 0.239 134 R C 1.981 178.225 176.300 -0.092 0.000 1.135 134 R CA 1.819 57.695 56.100 -0.374 0.000 0.967 134 R CB -0.832 29.054 30.300 -0.691 0.000 0.861 134 R HN 0.529 nan 8.270 nan 0.000 0.442 135 A N 0.619 123.402 122.820 -0.062 0.000 1.933 135 A HA -0.110 4.210 4.320 0.001 0.000 0.218 135 A C 2.330 179.922 177.584 0.014 0.000 1.175 135 A CA 1.360 53.400 52.037 0.005 0.000 0.628 135 A CB -0.402 18.595 19.000 -0.005 0.000 0.814 135 A HN 0.123 nan 8.150 nan 0.000 0.444 136 V N 0.552 120.453 119.914 -0.022 0.000 2.427 136 V HA -0.207 3.913 4.120 0.001 0.000 0.248 136 V C 2.417 178.475 176.094 -0.060 0.000 1.051 136 V CA 1.498 63.776 62.300 -0.036 0.000 1.048 136 V CB -0.619 31.175 31.823 -0.048 0.000 0.666 136 V HN 0.499 nan 8.190 nan 0.000 0.456 137 I N 0.439 120.977 120.570 -0.052 0.000 2.142 137 I HA -0.186 3.984 4.170 0.001 0.000 0.240 137 I C 2.333 178.386 176.117 -0.107 0.000 1.078 137 I CA 1.683 62.893 61.300 -0.149 0.000 1.343 137 I CB -1.313 36.739 38.000 0.086 0.000 1.046 137 I HN 0.334 nan 8.210 nan 0.000 0.405 138 D N 0.675 121.187 120.400 0.186 0.000 2.123 138 D HA -0.235 4.405 4.640 0.001 0.000 0.196 138 D C 1.851 178.295 176.300 0.240 0.000 0.992 138 D CA 1.585 55.776 54.000 0.319 0.000 0.833 138 D CB -0.372 40.623 40.800 0.325 0.000 0.954 138 D HN 0.416 nan 8.370 nan 0.000 0.455 139 D N 0.041 120.514 120.400 0.122 0.000 2.149 139 D HA -0.024 4.616 4.640 0.001 0.000 0.201 139 D C 1.951 178.287 176.300 0.061 0.000 0.972 139 D CA 1.329 55.385 54.000 0.093 0.000 0.835 139 D CB 0.027 40.848 40.800 0.035 0.000 0.966 139 D HN 0.083 nan 8.370 nan 0.000 0.476 140 A N -0.269 122.536 122.820 -0.026 0.000 1.858 140 A HA -0.098 4.222 4.320 0.001 0.000 0.216 140 A C 1.973 179.634 177.584 0.128 0.000 1.190 140 A CA 1.098 53.114 52.037 -0.035 0.000 0.617 140 A CB -1.105 17.781 19.000 -0.189 0.000 0.827 140 A HN 0.286 nan 8.150 nan 0.000 0.443 141 F N 0.301 120.340 119.950 0.148 0.000 2.095 141 F HA -0.113 4.414 4.527 0.001 0.000 0.298 141 F C 2.877 178.801 175.800 0.206 0.000 1.104 141 F CA 0.540 58.639 58.000 0.167 0.000 1.232 141 F CB -1.167 37.933 39.000 0.168 0.000 0.987 141 F HN 0.267 nan 8.300 nan 0.000 0.475 142 A N 0.084 123.163 122.820 0.430 0.000 1.908 142 A HA -0.213 4.107 4.320 0.001 0.000 0.218 142 A C 2.380 180.152 177.584 0.313 0.000 1.181 142 A CA 1.746 54.012 52.037 0.382 0.000 0.627 142 A CB -0.704 18.494 19.000 0.330 0.000 0.818 142 A HN 0.328 nan 8.150 nan 0.000 0.445 143 R N -0.737 119.911 120.500 0.247 0.000 2.115 143 R HA -0.025 4.315 4.340 0.001 0.000 0.230 143 R C 2.463 179.007 176.300 0.406 0.000 1.111 143 R CA 1.034 57.262 56.100 0.212 0.000 0.976 143 R CB -0.405 29.870 30.300 -0.040 0.000 0.870 143 R HN 0.527 nan 8.270 nan 0.000 0.445 144 A N 0.634 123.741 122.820 0.479 0.000 1.902 144 A HA -0.146 4.175 4.320 0.001 0.000 0.217 144 A C 1.804 179.512 177.584 0.207 0.000 1.181 144 A CA 1.157 53.392 52.037 0.329 0.000 0.623 144 A CB -0.509 18.620 19.000 0.216 0.000 0.818 144 A HN 0.171 nan 8.150 nan 0.000 0.443 145 F N 0.209 120.262 119.950 0.172 0.000 2.146 145 F HA -0.036 4.491 4.527 0.000 0.000 0.298 145 F C 2.775 178.598 175.800 0.039 0.000 1.096 145 F CA 0.662 58.533 58.000 -0.215 0.000 1.275 145 F CB -0.700 37.910 39.000 -0.650 0.000 1.008 145 F HN 0.250 nan 8.300 nan 0.000 0.480 146 A N 0.018 123.030 122.820 0.321 0.000 2.024 146 A HA -0.157 4.164 4.320 0.001 0.000 0.220 146 A C 2.272 179.970 177.584 0.190 0.000 1.164 146 A CA 1.325 53.525 52.037 0.271 0.000 0.643 146 A CB -1.064 18.062 19.000 0.209 0.000 0.806 146 A HN 0.418 nan 8.150 nan 0.000 0.451 147 L N -2.674 118.599 121.223 0.083 0.000 2.046 147 L HA -0.214 4.126 4.340 0.001 0.000 0.208 147 L C 2.578 179.379 176.870 -0.115 0.000 1.077 147 L CA 1.440 56.208 54.840 -0.120 0.000 0.747 147 L CB -0.516 41.302 42.059 -0.402 0.000 0.896 147 L HN 0.652 nan 8.230 nan 0.000 0.432 148 W N -0.164 121.247 121.300 0.184 0.000 2.453 148 W HA -0.140 4.520 4.660 0.001 0.000 0.289 148 W C 2.971 179.655 176.519 0.274 0.000 1.215 148 W CA 0.838 58.320 57.345 0.228 0.000 1.297 148 W CB -0.373 29.247 29.460 0.267 0.000 1.113 148 W HN 0.161 nan 8.180 nan 0.000 0.551 149 S N 0.317 116.358 115.700 0.568 0.000 2.453 149 S HA -0.027 4.443 4.470 0.001 0.000 0.231 149 S C 1.860 176.587 174.600 0.211 0.000 1.005 149 S CA 0.883 59.298 58.200 0.359 0.000 0.949 149 S CB -0.706 62.705 63.200 0.352 0.000 0.774 149 S HN 0.141 nan 8.310 nan 0.000 0.510 150 A N 1.487 124.422 122.820 0.191 0.000 2.070 150 A HA 0.133 4.454 4.320 0.001 0.000 0.220 150 A C 2.010 179.658 177.584 0.106 0.000 1.159 150 A CA 1.432 53.541 52.037 0.120 0.000 0.656 150 A CB -0.650 18.401 19.000 0.085 0.000 0.800 150 A HN 1.235 nan 8.150 nan 0.000 0.453 151 V N -3.025 116.973 119.914 0.140 0.000 3.070 151 V HA 0.408 4.528 4.120 0.001 0.000 0.345 151 V C 0.146 176.326 176.094 0.143 0.000 1.403 151 V CA 0.495 62.873 62.300 0.128 0.000 1.155 151 V CB -1.008 30.893 31.823 0.131 0.000 1.140 151 V HN 0.607 nan 8.190 nan 0.000 0.505 152 T N -3.399 111.233 114.554 0.129 0.000 2.762 152 T HA 0.575 4.925 4.350 0.001 0.000 0.301 152 T C -2.772 171.932 174.700 0.008 0.000 1.299 152 T CA -0.594 61.554 62.100 0.080 0.000 1.005 152 T CB 1.693 70.617 68.868 0.093 0.000 1.377 152 T HN -0.002 nan 8.240 nan 0.000 0.504 153 P HA 0.309 nan 4.420 nan 0.000 0.257 153 P C 0.063 177.253 177.300 -0.183 0.000 1.325 153 P CA -0.251 62.802 63.100 -0.078 0.000 0.850 153 P CB -0.036 31.655 31.700 -0.016 0.000 1.324 154 L N 0.714 121.767 121.223 -0.283 0.000 2.417 154 L HA 0.284 4.624 4.340 0.001 0.000 0.268 154 L C 1.133 177.737 176.870 -0.444 0.000 1.158 154 L CA 0.138 54.706 54.840 -0.453 0.000 0.819 154 L CB 0.605 42.330 42.059 -0.558 0.000 1.112 154 L HN 0.017 nan 8.230 nan 0.000 0.458 155 T N -1.390 112.780 114.554 -0.639 0.000 2.916 155 T HA 0.704 5.054 4.350 0.001 0.000 0.292 155 T C -0.817 173.333 174.700 -0.918 0.000 1.055 155 T CA -0.672 61.125 62.100 -0.505 0.000 1.009 155 T CB 1.607 70.345 68.868 -0.217 0.000 1.118 155 T HN 0.160 nan 8.240 nan 0.000 0.497 156 F N 0.411 120.292 119.950 -0.116 0.000 2.536 156 F HA 0.572 5.099 4.527 0.000 0.000 0.322 156 F C 0.174 175.930 175.800 -0.074 0.000 1.144 156 F CA -0.637 57.228 58.000 -0.225 0.000 0.924 156 F CB 2.651 41.336 39.000 -0.525 0.000 1.181 156 F HN 0.639 nan 8.300 nan 0.000 0.438 157 T N 3.079 117.636 114.554 0.005 0.000 2.812 157 T HA 0.362 4.712 4.350 0.001 0.000 0.282 157 T C -0.331 174.110 174.700 -0.431 0.000 0.990 157 T CA -0.754 61.283 62.100 -0.106 0.000 0.960 157 T CB 1.420 70.224 68.868 -0.107 0.000 0.948 157 T HN 0.524 nan 8.240 nan 0.000 0.438 158 R N 2.989 123.107 120.500 -0.637 0.000 2.347 158 R HA 0.519 4.860 4.340 0.001 0.000 0.304 158 R C -0.171 175.827 176.300 -0.504 0.000 1.072 158 R CA -0.296 55.169 56.100 -1.058 0.000 0.980 158 R CB 0.172 30.015 30.300 -0.761 0.000 0.986 158 R HN 0.560 nan 8.270 nan 0.000 0.448 159 V N 2.238 121.857 119.914 -0.493 0.000 3.155 159 V HA 0.535 4.655 4.120 0.001 0.000 0.313 159 V C -1.353 174.487 176.094 -0.425 0.000 1.162 159 V CA -0.982 61.162 62.300 -0.260 0.000 1.048 159 V CB 1.794 33.515 31.823 -0.171 0.000 1.092 159 V HN 0.732 nan 8.190 nan 0.000 0.447 160 Y N 1.254 121.456 120.300 -0.164 0.000 2.658 160 Y HA 0.797 5.348 4.550 0.001 0.000 0.362 160 Y C 0.375 175.884 175.900 -0.652 0.000 1.017 160 Y CA 0.068 57.993 58.100 -0.290 0.000 1.134 160 Y CB 0.959 39.386 38.460 -0.054 0.000 1.144 160 Y HN 0.962 nan 8.280 nan 0.000 0.655 161 S N 1.097 116.197 115.700 -0.999 0.000 2.543 161 S HA 0.330 4.800 4.470 0.001 0.000 0.274 161 S C 0.529 174.558 174.600 -0.952 0.000 1.149 161 S CA -0.996 56.688 58.200 -0.860 0.000 0.866 161 S CB 1.121 64.094 63.200 -0.377 0.000 1.111 161 S HN 0.576 nan 8.310 nan 0.000 0.457 162 R N 1.798 121.861 120.500 -0.729 0.000 2.339 162 R HA 0.047 4.387 4.340 0.001 0.000 0.199 162 R C -0.187 176.088 176.300 -0.042 0.000 1.018 162 R CA 1.039 57.000 56.100 -0.231 0.000 1.036 162 R CB -0.935 29.340 30.300 -0.040 0.000 0.899 162 R HN 0.631 nan 8.270 nan 0.000 0.473 163 D N 1.569 121.897 120.400 -0.119 0.000 2.355 163 D HA 0.101 4.741 4.640 0.001 0.000 0.218 163 D C 0.494 176.782 176.300 -0.020 0.000 1.004 163 D CA 0.542 54.511 54.000 -0.051 0.000 0.880 163 D CB 0.181 40.933 40.800 -0.081 0.000 0.911 163 D HN 0.347 nan 8.370 nan 0.000 0.528 164 A N 1.228 124.045 122.820 -0.006 0.000 2.507 164 A HA -0.044 4.277 4.320 0.001 0.000 0.235 164 A C 1.152 178.776 177.584 0.067 0.000 1.070 164 A CA 0.013 52.066 52.037 0.027 0.000 0.768 164 A CB 0.516 19.583 19.000 0.112 0.000 1.011 164 A HN -0.067 nan 8.150 nan 0.000 0.502 165 D N 0.701 121.093 120.400 -0.013 0.000 2.084 165 D HA -0.064 4.576 4.640 0.001 0.000 0.196 165 D C 0.396 176.768 176.300 0.120 0.000 0.985 165 D CA 1.546 55.506 54.000 -0.066 0.000 0.826 165 D CB -0.092 40.388 40.800 -0.533 0.000 0.978 165 D HN 0.562 nan 8.370 nan 0.000 0.456 166 I N 1.883 122.527 120.570 0.124 0.000 2.306 166 I HA 0.095 4.265 4.170 0.001 0.000 0.288 166 I C -0.475 175.806 176.117 0.274 0.000 1.036 166 I CA -0.480 60.968 61.300 0.248 0.000 1.221 166 I CB 1.931 40.081 38.000 0.249 0.000 1.385 166 I HN -0.340 nan 8.210 nan 0.000 0.472 167 V N 7.874 127.962 119.914 0.291 0.000 2.385 167 V HA 0.325 4.446 4.120 0.001 0.000 0.269 167 V C 0.352 176.559 176.094 0.189 0.000 1.043 167 V CA -0.335 62.124 62.300 0.265 0.000 0.906 167 V CB 1.217 33.228 31.823 0.314 0.000 0.995 167 V HN 0.476 nan 8.190 nan 0.000 0.467 168 I N 5.565 126.152 120.570 0.029 0.000 2.315 168 I HA 0.430 4.601 4.170 0.001 0.000 0.291 168 I C 0.083 176.120 176.117 -0.134 0.000 1.006 168 I CA 0.051 61.322 61.300 -0.048 0.000 1.265 168 I CB 1.084 38.887 38.000 -0.329 0.000 1.387 168 I HN 0.667 nan 8.210 nan 0.000 0.475 169 Q N 6.922 126.724 119.800 0.002 0.000 2.323 169 Q HA 0.454 4.794 4.340 0.001 0.000 0.271 169 Q C -1.914 174.076 176.000 -0.016 0.000 1.048 169 Q CA -0.647 55.135 55.803 -0.034 0.000 0.792 169 Q CB 2.036 30.738 28.738 -0.059 0.000 1.280 169 Q HN 0.479 nan 8.270 nan 0.000 0.441 170 F N 1.775 121.754 119.950 0.048 0.000 2.404 170 F HA 0.664 5.192 4.527 0.001 0.000 0.354 170 F C 0.797 176.639 175.800 0.070 0.000 1.122 170 F CA -0.020 58.024 58.000 0.073 0.000 1.080 170 F CB 1.925 40.935 39.000 0.017 0.000 1.131 170 F HN 0.637 nan 8.300 nan 0.000 0.471 171 G N 1.411 110.351 108.800 0.234 0.000 2.730 171 G HA2 0.715 4.675 3.960 0.001 0.000 0.289 171 G HA3 0.715 4.675 3.960 0.001 0.000 0.289 171 G C -1.657 173.393 174.900 0.250 0.000 1.341 171 G CA -0.962 44.268 45.100 0.217 0.000 0.932 171 G HN 0.652 nan 8.290 nan 0.000 0.481 172 V N -2.949 117.135 119.914 0.284 0.000 2.760 172 V HA 0.850 4.970 4.120 0.001 0.000 0.309 172 V C 0.762 177.049 176.094 0.322 0.000 1.077 172 V CA 0.365 62.829 62.300 0.274 0.000 0.910 172 V CB 0.481 32.409 31.823 0.174 0.000 1.008 172 V HN 2.825 nan 8.190 nan 0.000 0.424 173 A N 3.599 126.630 122.820 0.351 0.000 5.483 173 A HA -0.217 4.104 4.320 0.001 0.000 0.309 173 A C 0.355 178.144 177.584 0.342 0.000 1.898 173 A CA 1.498 53.711 52.037 0.293 0.000 0.716 173 A CB -2.130 16.983 19.000 0.189 0.000 1.309 173 A HN 1.447 nan 8.150 nan 0.000 0.380 174 E N 1.930 122.260 120.200 0.217 0.000 2.351 174 E HA 0.424 4.774 4.350 0.001 0.000 0.266 174 E C 0.628 177.345 176.600 0.194 0.000 1.031 174 E CA 0.837 57.322 56.400 0.141 0.000 0.911 174 E CB 0.135 29.872 29.700 0.062 0.000 0.986 174 E HN 0.732 nan 8.360 nan 0.000 0.446 175 H N 1.824 120.930 119.070 0.059 0.000 2.665 175 H HA 0.363 4.920 4.556 0.000 0.000 0.248 175 H C 0.742 176.084 175.328 0.025 0.000 1.175 175 H CA -0.079 56.002 56.048 0.055 0.000 0.952 175 H CB 0.195 30.006 29.762 0.081 0.000 1.883 175 H HN 0.676 nan 8.280 nan 0.000 0.623 176 G N 1.313 110.021 108.800 -0.154 0.000 2.211 176 G HA2 -0.246 3.714 3.960 0.001 0.000 0.201 176 G HA3 -0.246 3.714 3.960 0.001 0.000 0.201 176 G C -0.357 174.465 174.900 -0.131 0.000 0.997 176 G CA 0.166 45.204 45.100 -0.104 0.000 0.652 176 G HN 0.714 nan 8.290 nan 0.000 0.500 177 D N -1.478 118.786 120.400 -0.226 0.000 2.758 177 D HA 0.598 5.239 4.640 0.001 0.000 0.279 177 D C 1.271 177.444 176.300 -0.210 0.000 1.111 177 D CA 0.088 54.004 54.000 -0.139 0.000 1.109 177 D CB 0.361 41.205 40.800 0.073 0.000 1.428 177 D HN 0.523 nan 8.370 nan 0.000 0.586 178 G N -1.661 106.962 108.800 -0.296 0.000 3.181 178 G HA2 0.118 4.078 3.960 0.001 0.000 0.219 178 G HA3 0.118 4.078 3.960 0.001 0.000 0.219 178 G C -0.649 173.790 174.900 -0.768 0.000 1.182 178 G CA 0.038 44.809 45.100 -0.549 0.000 0.791 178 G HN 0.337 nan 8.290 nan 0.000 0.537 179 Y N 0.958 121.203 120.300 -0.091 0.000 2.584 179 Y HA 0.301 4.851 4.550 0.000 0.000 0.358 179 Y C -2.195 173.732 175.900 0.045 0.000 1.028 179 Y CA -2.747 55.353 58.100 0.001 0.000 1.148 179 Y CB 1.324 39.805 38.460 0.036 0.000 1.126 179 Y HN -0.013 nan 8.280 nan 0.000 0.658 180 P HA -0.013 nan 4.420 nan 0.000 0.269 180 P C -0.350 177.061 177.300 0.185 0.000 1.209 180 P CA 0.109 63.291 63.100 0.137 0.000 0.776 180 P CB 0.992 32.754 31.700 0.104 0.000 0.876 181 F N 1.848 122.018 119.950 0.366 0.000 2.459 181 F HA 0.030 4.557 4.527 0.000 0.000 0.346 181 F C 1.872 177.754 175.800 0.137 0.000 1.128 181 F CA 0.221 58.336 58.000 0.192 0.000 1.268 181 F CB 0.098 39.145 39.000 0.078 0.000 1.161 181 F HN 0.352 nan 8.300 nan 0.000 0.583 182 D N -0.252 120.339 120.400 0.319 0.000 2.144 182 D HA 0.306 4.946 4.640 0.001 0.000 0.207 182 D C 1.188 177.569 176.300 0.135 0.000 0.970 182 D CA 1.297 55.406 54.000 0.182 0.000 0.853 182 D CB -0.392 40.489 40.800 0.135 0.000 1.007 182 D HN 0.651 nan 8.370 nan 0.000 0.469 183 G N -0.537 108.326 108.800 0.105 0.000 2.439 183 G HA2 0.019 3.979 3.960 0.001 0.000 0.186 183 G HA3 0.019 3.979 3.960 0.001 0.000 0.186 183 G C -1.335 173.563 174.900 -0.003 0.000 1.260 183 G CA -0.736 44.396 45.100 0.053 0.000 1.020 183 G HN 0.122 nan 8.290 nan 0.000 0.470 184 K N 2.093 122.486 120.400 -0.011 0.000 2.472 184 K HA 0.280 4.601 4.320 0.001 0.000 0.280 184 K C 0.551 177.136 176.600 -0.026 0.000 1.028 184 K CA 1.020 57.287 56.287 -0.033 0.000 1.045 184 K CB -0.163 32.322 32.500 -0.025 0.000 0.902 184 K HN 0.644 nan 8.250 nan 0.000 0.478 185 D N 0.891 121.270 120.400 -0.035 0.000 3.605 185 D HA -0.267 4.373 4.640 0.001 0.000 0.258 185 D C 0.840 177.095 176.300 -0.077 0.000 1.916 185 D CA 1.430 55.416 54.000 -0.023 0.000 1.155 185 D CB -0.880 39.939 40.800 0.031 0.000 0.854 185 D HN 0.741 nan 8.370 nan 0.000 1.047 186 G N -0.394 108.373 108.800 -0.055 0.000 2.591 186 G HA2 -0.314 3.646 3.960 0.001 0.000 0.298 186 G HA3 -0.314 3.646 3.960 0.001 0.000 0.298 186 G C 0.158 175.004 174.900 -0.089 0.000 1.195 186 G CA 0.422 45.496 45.100 -0.043 0.000 0.989 186 G HN 0.771 nan 8.290 nan 0.000 0.551 187 L N 1.769 122.979 121.223 -0.021 0.000 2.477 187 L HA 0.232 4.572 4.340 0.001 0.000 0.272 187 L C 1.789 178.597 176.870 -0.104 0.000 1.157 187 L CA -0.221 54.619 54.840 -0.001 0.000 0.889 187 L CB 0.426 42.588 42.059 0.173 0.000 1.158 187 L HN 0.474 nan 8.230 nan 0.000 0.473 188 L N 3.577 124.673 121.223 -0.212 0.000 2.298 188 L HA 0.380 4.720 4.340 0.001 0.000 0.209 188 L C 0.791 177.561 176.870 -0.168 0.000 1.084 188 L CA 0.344 54.999 54.840 -0.309 0.000 0.816 188 L CB -0.028 41.746 42.059 -0.475 0.000 0.967 188 L HN 0.811 nan 8.230 nan 0.000 0.460 189 A N -0.851 121.878 122.820 -0.151 0.000 2.522 189 A HA 0.553 4.873 4.320 0.001 0.000 0.291 189 A C -1.524 175.927 177.584 -0.221 0.000 1.039 189 A CA -0.645 51.238 52.037 -0.256 0.000 0.643 189 A CB 0.781 19.456 19.000 -0.543 0.000 1.310 189 A HN 0.340 nan 8.150 nan 0.000 0.436 190 H N -1.122 117.831 119.070 -0.194 0.000 3.017 190 H HA 0.873 5.429 4.556 0.001 0.000 0.346 190 H C -0.738 174.351 175.328 -0.398 0.000 1.286 190 H CA -0.672 55.116 56.048 -0.432 0.000 1.120 190 H CB 1.659 31.016 29.762 -0.676 0.000 1.860 190 H HN 1.817 nan 8.280 nan 0.000 0.542 191 A N 1.589 124.242 122.820 -0.277 0.000 2.515 191 A HA 0.577 4.898 4.320 0.001 0.000 0.298 191 A C -1.830 175.658 177.584 -0.161 0.000 1.059 191 A CA -0.743 51.231 52.037 -0.106 0.000 0.698 191 A CB 1.460 20.486 19.000 0.042 0.000 1.289 191 A HN 0.410 nan 8.150 nan 0.000 0.404 192 F N 2.259 122.269 119.950 0.101 0.000 2.379 192 F HA 0.512 5.039 4.527 0.000 0.000 0.332 192 F C -1.598 174.226 175.800 0.039 0.000 1.096 192 F CA -2.021 56.027 58.000 0.080 0.000 1.105 192 F CB 1.087 40.074 39.000 -0.020 0.000 1.189 192 F HN 0.338 nan 8.300 nan 0.000 0.515 193 P HA 0.101 nan 4.420 nan 0.000 0.272 193 P C -2.712 174.520 177.300 -0.115 0.000 1.240 193 P CA -1.355 61.743 63.100 -0.002 0.000 0.791 193 P CB -0.022 31.649 31.700 -0.049 0.000 0.978 194 P HA 0.160 nan 4.420 nan 0.000 0.264 194 P C 0.401 177.272 177.300 -0.715 0.000 1.179 194 P CA 1.336 63.815 63.100 -1.035 0.000 0.763 194 P CB -0.170 30.713 31.700 -1.362 0.000 0.806 195 G N 2.346 110.689 108.800 -0.762 0.000 2.356 195 G HA2 0.257 4.218 3.960 0.001 0.000 0.300 195 G HA3 0.257 4.218 3.960 0.001 0.000 0.300 195 G C -3.364 171.553 174.900 0.030 0.000 1.331 195 G CA -0.826 44.118 45.100 -0.259 0.000 0.905 195 G HN 0.359 nan 8.290 nan 0.000 0.587 196 P HA 0.547 nan 4.420 nan 0.000 0.278 196 P C 1.096 178.438 177.300 0.069 0.000 1.258 196 P CA 1.349 64.514 63.100 0.108 0.000 0.811 196 P CB 1.349 33.085 31.700 0.060 0.000 1.063 197 G N 1.455 110.303 108.800 0.080 0.000 2.561 197 G HA2 -0.358 3.602 3.960 0.001 0.000 0.289 197 G HA3 -0.358 3.602 3.960 0.001 0.000 0.289 197 G C 0.916 175.838 174.900 0.037 0.000 1.169 197 G CA 0.265 45.390 45.100 0.041 0.000 0.980 197 G HN 0.548 nan 8.290 nan 0.000 0.550 198 I N 1.842 122.368 120.570 -0.074 0.000 2.756 198 I HA -0.019 4.151 4.170 0.001 0.000 0.262 198 I C 0.989 176.993 176.117 -0.187 0.000 1.225 198 I CA 0.773 61.961 61.300 -0.186 0.000 1.472 198 I CB -0.327 37.391 38.000 -0.472 0.000 1.094 198 I HN 0.382 nan 8.210 nan 0.000 0.454 199 Q N 0.800 120.553 119.800 -0.078 0.000 2.315 199 Q HA 0.079 4.419 4.340 0.001 0.000 0.289 199 Q C 1.115 177.259 176.000 0.240 0.000 1.044 199 Q CA 1.149 56.986 55.803 0.056 0.000 0.920 199 Q CB 0.462 29.197 28.738 -0.006 0.000 1.214 199 Q HN 0.589 nan 8.270 nan 0.000 0.392 200 G N 2.833 111.826 108.800 0.321 0.000 2.199 200 G HA2 -0.217 3.744 3.960 0.001 0.000 0.254 200 G HA3 -0.217 3.744 3.960 0.001 0.000 0.254 200 G C -0.244 174.923 174.900 0.445 0.000 0.982 200 G CA 0.178 45.584 45.100 0.509 0.000 0.632 200 G HN 0.581 nan 8.290 nan 0.000 0.529 201 D N 0.961 121.585 120.400 0.374 0.000 2.341 201 D HA 0.621 5.262 4.640 0.001 0.000 0.245 201 D C 0.485 176.965 176.300 0.299 0.000 1.106 201 D CA 0.923 55.128 54.000 0.342 0.000 0.905 201 D CB 1.426 42.422 40.800 0.327 0.000 1.202 201 D HN 0.792 nan 8.370 nan 0.000 0.426 202 A N 2.263 125.258 122.820 0.292 0.000 2.304 202 A HA 0.464 4.784 4.320 0.001 0.000 0.314 202 A C -0.916 176.802 177.584 0.225 0.000 1.187 202 A CA -0.623 51.502 52.037 0.147 0.000 0.810 202 A CB 0.459 19.581 19.000 0.203 0.000 1.183 202 A HN 0.659 nan 8.150 nan 0.000 0.487 203 H N 1.116 120.150 119.070 -0.059 0.000 2.466 203 H HA 0.557 5.113 4.556 0.001 0.000 0.338 203 H C -1.535 173.559 175.328 -0.389 0.000 1.091 203 H CA -0.471 55.569 56.048 -0.014 0.000 1.207 203 H CB 1.689 31.620 29.762 0.280 0.000 1.466 203 H HN 0.580 nan 8.280 nan 0.000 0.493 204 F N 0.953 120.809 119.950 -0.156 0.000 2.482 204 F HA 0.096 4.623 4.527 0.001 0.000 0.331 204 F C 0.323 175.823 175.800 -0.500 0.000 1.115 204 F CA -1.082 56.686 58.000 -0.387 0.000 0.955 204 F CB 1.342 39.860 39.000 -0.804 0.000 1.136 204 F HN 0.508 nan 8.300 nan 0.000 0.452 205 D N 2.287 122.199 120.400 -0.813 0.000 2.344 205 D HA -0.017 4.623 4.640 0.001 0.000 0.253 205 D C 0.686 177.009 176.300 0.038 0.000 1.255 205 D CA 0.303 53.678 54.000 -1.042 0.000 0.894 205 D CB 0.548 40.627 40.800 -1.202 0.000 1.067 205 D HN 0.570 nan 8.370 nan 0.000 0.492 206 D N 2.416 122.921 120.400 0.176 0.000 2.378 206 D HA -0.107 4.533 4.640 0.001 0.000 0.227 206 D C 0.719 177.102 176.300 0.139 0.000 1.012 206 D CA 0.424 54.624 54.000 0.333 0.000 0.905 206 D CB 0.309 41.264 40.800 0.258 0.000 0.895 206 D HN 0.308 nan 8.370 nan 0.000 0.532 207 D N -0.015 120.401 120.400 0.027 0.000 2.347 207 D HA -0.026 4.614 4.640 0.001 0.000 0.213 207 D C 0.381 176.623 176.300 -0.096 0.000 0.985 207 D CA 0.464 54.456 54.000 -0.014 0.000 0.879 207 D CB 0.201 41.000 40.800 -0.002 0.000 0.919 207 D HN 0.291 nan 8.370 nan 0.000 0.526 208 E N 0.346 120.424 120.200 -0.202 0.000 2.345 208 E HA 0.171 4.521 4.350 0.001 0.000 0.259 208 E C -0.073 176.237 176.600 -0.483 0.000 1.117 208 E CA -0.837 55.313 56.400 -0.418 0.000 0.913 208 E CB 1.333 30.523 29.700 -0.851 0.000 1.057 208 E HN -0.024 nan 8.360 nan 0.000 0.432 209 L N 2.363 123.334 121.223 -0.420 0.000 2.261 209 L HA 0.258 4.598 4.340 0.001 0.000 0.289 209 L C -1.314 175.321 176.870 -0.391 0.000 1.059 209 L CA -0.213 54.442 54.840 -0.309 0.000 0.816 209 L CB -0.005 41.915 42.059 -0.231 0.000 1.191 209 L HN 0.346 nan 8.230 nan 0.000 0.431 210 W N 4.851 126.154 121.300 0.005 0.000 2.338 210 W HA 0.636 5.296 4.660 0.000 0.000 0.307 210 W C 0.682 177.185 176.519 -0.026 0.000 1.167 210 W CA -0.086 57.268 57.345 0.016 0.000 1.208 210 W CB 1.620 31.093 29.460 0.022 0.000 1.228 210 W HN 0.671 nan 8.180 nan 0.000 0.499 211 S N 2.225 118.059 115.700 0.224 0.000 2.973 211 S HA 0.812 5.283 4.470 0.001 0.000 0.317 211 S C -1.489 173.191 174.600 0.133 0.000 1.196 211 S CA -0.578 57.682 58.200 0.100 0.000 0.894 211 S CB 0.408 63.602 63.200 -0.011 0.000 1.292 211 S HN 0.363 nan 8.310 nan 0.000 0.614 212 L N 0.530 121.790 121.223 0.062 0.000 2.469 212 L HA 0.680 5.020 4.340 0.001 0.000 0.256 212 L C 0.661 177.529 176.870 -0.003 0.000 1.006 212 L CA -0.250 54.650 54.840 0.099 0.000 0.832 212 L CB 1.549 43.654 42.059 0.077 0.000 1.421 212 L HN 1.098 nan 8.230 nan 0.000 0.410 213 G N 1.324 110.163 108.800 0.066 0.000 2.633 213 G HA2 -0.244 3.716 3.960 0.001 0.000 0.263 213 G HA3 -0.244 3.716 3.960 0.001 0.000 0.263 213 G C -0.372 174.004 174.900 -0.873 0.000 1.310 213 G CA -0.229 44.796 45.100 -0.124 0.000 0.914 213 G HN 0.621 nan 8.290 nan 0.000 0.569 214 K N 0.715 120.701 120.400 -0.690 0.000 2.336 214 K HA 0.507 4.828 4.320 0.001 0.000 0.262 214 K C 0.828 177.193 176.600 -0.392 0.000 0.992 214 K CA 0.885 56.784 56.287 -0.647 0.000 0.927 214 K CB 0.375 32.748 32.500 -0.212 0.000 0.956 214 K HN 2.185 nan 8.250 nan 0.000 0.495 392 G N -0.869 107.700 108.800 -0.386 0.000 2.710 392 G HA2 0.048 4.008 3.960 0.001 0.000 0.668 392 G HA3 0.048 4.008 3.960 0.001 0.000 0.668 392 G C -1.648 172.896 174.900 -0.593 0.000 1.320 392 G CA -0.565 44.261 45.100 -0.458 0.000 0.860 392 G HN 0.679 nan 8.290 nan 0.000 0.538 393 Y N -0.056 120.042 120.300 -0.336 0.000 2.387 393 Y HA 0.657 5.207 4.550 0.001 0.000 0.336 393 Y C 1.017 176.965 175.900 0.080 0.000 1.067 393 Y CA -0.026 57.858 58.100 -0.360 0.000 1.114 393 Y CB 2.194 40.181 38.460 -0.788 0.000 1.208 393 Y HN 0.753 nan 8.280 nan 0.000 0.458 394 S N 3.124 119.106 115.700 0.469 0.000 2.465 394 S HA 0.038 4.508 4.470 0.001 0.000 0.280 394 S C 0.984 175.909 174.600 0.541 0.000 1.232 394 S CA -0.594 57.911 58.200 0.509 0.000 1.066 394 S CB 0.057 63.629 63.200 0.619 0.000 0.929 394 S HN 0.720 nan 8.310 nan 0.000 0.494 395 L N 7.217 128.704 121.223 0.439 0.000 2.093 395 L HA 0.095 4.435 4.340 0.001 0.000 0.208 395 L C 1.699 178.623 176.870 0.089 0.000 1.085 395 L CA 1.862 56.791 54.840 0.147 0.000 0.755 395 L CB -1.023 40.961 42.059 -0.125 0.000 0.904 395 L HN 0.846 nan 8.230 nan 0.000 0.435 396 F N 0.002 119.970 119.950 0.030 0.000 2.046 396 F HA -0.245 4.282 4.527 0.001 0.000 0.297 396 F C 2.023 177.858 175.800 0.058 0.000 1.123 396 F CA 2.088 60.098 58.000 0.016 0.000 1.199 396 F CB -0.676 38.355 39.000 0.051 0.000 0.972 396 F HN 0.057 nan 8.300 nan 0.000 0.474 397 L N -0.578 120.557 121.223 -0.148 0.000 2.056 397 L HA -0.188 4.152 4.340 0.001 0.000 0.207 397 L C 2.428 179.276 176.870 -0.036 0.000 1.078 397 L CA 1.097 55.787 54.840 -0.250 0.000 0.749 397 L CB -0.991 41.081 42.059 0.023 0.000 0.901 397 L HN 0.048 nan 8.230 nan 0.000 0.433 398 V N 0.242 120.260 119.914 0.174 0.000 2.343 398 V HA -0.269 3.852 4.120 0.001 0.000 0.247 398 V C 2.778 178.911 176.094 0.066 0.000 1.051 398 V CA 1.778 64.188 62.300 0.183 0.000 1.036 398 V CB -0.817 31.228 31.823 0.370 0.000 0.654 398 V HN 0.466 nan 8.190 nan 0.000 0.451 399 A N 0.073 122.889 122.820 -0.007 0.000 1.877 399 A HA -0.120 4.201 4.320 0.001 0.000 0.216 399 A C 2.453 179.578 177.584 -0.766 0.000 1.186 399 A CA 2.065 53.898 52.037 -0.340 0.000 0.620 399 A CB -0.854 17.956 19.000 -0.316 0.000 0.822 399 A HN 0.566 nan 8.150 nan 0.000 0.443 400 A N -0.822 121.751 122.820 -0.411 0.000 1.908 400 A HA -0.239 4.081 4.320 0.001 0.000 0.218 400 A C 2.007 179.661 177.584 0.115 0.000 1.181 400 A CA 2.192 54.129 52.037 -0.167 0.000 0.627 400 A CB -0.983 17.786 19.000 -0.385 0.000 0.818 400 A HN 0.846 nan 8.150 nan 0.000 0.445 401 H N -0.991 118.028 119.070 -0.084 0.000 2.321 401 H HA -0.135 4.422 4.556 0.001 0.000 0.300 401 H C 2.209 177.460 175.328 -0.128 0.000 1.087 401 H CA 1.860 57.885 56.048 -0.037 0.000 1.319 401 H CB 0.032 29.768 29.762 -0.044 0.000 1.379 401 H HN 0.366 nan 8.280 nan 0.000 0.501 402 Q N -0.170 119.659 119.800 0.050 0.000 2.124 402 Q HA -0.122 4.218 4.340 0.001 0.000 0.202 402 Q C 2.076 178.101 176.000 0.042 0.000 0.977 402 Q CA 0.994 56.794 55.803 -0.005 0.000 0.850 402 Q CB -0.329 28.245 28.738 -0.275 0.000 0.901 402 Q HN 0.518 nan 8.270 nan 0.000 0.429 403 F N 0.170 120.101 119.950 -0.032 0.000 2.293 403 F HA 0.016 4.544 4.527 0.000 0.000 0.300 403 F C 2.298 177.931 175.800 -0.278 0.000 1.086 403 F CA 0.705 58.626 58.000 -0.131 0.000 1.375 403 F CB -1.251 37.563 39.000 -0.309 0.000 1.045 403 F HN 0.104 nan 8.300 nan 0.000 0.516 404 G N -0.529 108.175 108.800 -0.160 0.000 2.421 404 G HA2 -0.227 3.734 3.960 0.001 0.000 0.216 404 G HA3 -0.227 3.734 3.960 0.001 0.000 0.216 404 G C 1.637 176.353 174.900 -0.307 0.000 1.171 404 G CA 0.812 45.581 45.100 -0.551 0.000 0.775 404 G HN 0.313 nan 8.290 nan 0.000 0.543 405 H N 0.953 119.925 119.070 -0.163 0.000 2.321 405 H HA -0.007 4.549 4.556 0.000 0.000 0.300 405 H C 2.926 178.237 175.328 -0.028 0.000 1.087 405 H CA 1.240 57.206 56.048 -0.137 0.000 1.319 405 H CB -0.679 28.987 29.762 -0.160 0.000 1.379 405 H HN 0.370 nan 8.280 nan 0.000 0.501 406 A N 0.656 123.604 122.820 0.213 0.000 2.178 406 A HA -0.052 4.268 4.320 0.001 0.000 0.218 406 A C 2.371 180.189 177.584 0.389 0.000 1.157 406 A CA 0.798 53.023 52.037 0.312 0.000 0.689 406 A CB -0.596 18.649 19.000 0.408 0.000 0.787 406 A HN 0.314 nan 8.150 nan 0.000 0.465 407 L N -2.386 118.969 121.223 0.220 0.000 2.616 407 L HA 0.288 4.629 4.340 0.001 0.000 0.229 407 L C 1.596 178.582 176.870 0.192 0.000 1.110 407 L CA 0.601 55.615 54.840 0.289 0.000 0.884 407 L CB 0.279 42.373 42.059 0.060 0.000 1.115 407 L HN 0.524 nan 8.230 nan 0.000 0.481 408 G N 0.072 108.898 108.800 0.043 0.000 2.192 408 G HA2 -0.191 3.769 3.960 0.001 0.000 0.193 408 G HA3 -0.191 3.769 3.960 0.001 0.000 0.193 408 G C 0.132 175.013 174.900 -0.031 0.000 0.999 408 G CA -0.583 44.503 45.100 -0.023 0.000 0.659 408 G HN 0.094 nan 8.290 nan 0.000 0.503 409 L N 1.414 122.604 121.223 -0.055 0.000 2.397 409 L HA 0.451 4.791 4.340 0.001 0.000 0.271 409 L C 0.155 177.002 176.870 -0.038 0.000 1.148 409 L CA -0.510 54.282 54.840 -0.081 0.000 0.825 409 L CB 0.568 42.518 42.059 -0.181 0.000 1.117 409 L HN 0.062 nan 8.230 nan 0.000 0.456 410 D N -0.447 119.930 120.400 -0.038 0.000 2.487 410 D HA 0.284 4.925 4.640 0.001 0.000 0.262 410 D C -0.260 176.028 176.300 -0.020 0.000 1.130 410 D CA -0.480 53.499 54.000 -0.035 0.000 1.038 410 D CB 0.598 41.379 40.800 -0.031 0.000 1.142 410 D HN 0.403 nan 8.370 nan 0.000 0.575 411 H N -0.622 118.481 119.070 0.055 0.000 2.790 411 H HA 0.214 4.771 4.556 0.000 0.000 0.358 411 H C 0.306 175.639 175.328 0.009 0.000 1.103 411 H CA 0.143 56.202 56.048 0.018 0.000 1.426 411 H CB 0.803 30.579 29.762 0.024 0.000 1.424 411 H HN 0.019 nan 8.280 nan 0.000 0.599 412 S N 0.424 116.230 115.700 0.177 0.000 2.608 412 S HA 0.118 4.589 4.470 0.001 0.000 0.291 412 S C 0.986 175.696 174.600 0.184 0.000 1.146 412 S CA -0.385 57.894 58.200 0.131 0.000 1.043 412 S CB 0.949 64.209 63.200 0.100 0.000 1.037 412 S HN 0.732 nan 8.310 nan 0.000 0.520 413 S N 2.058 117.837 115.700 0.132 0.000 2.575 413 S HA 0.179 4.649 4.470 0.001 0.000 0.215 413 S C 0.129 174.791 174.600 0.104 0.000 0.966 413 S CA -0.320 57.976 58.200 0.159 0.000 0.911 413 S CB -0.231 63.017 63.200 0.080 0.000 0.780 413 S HN 0.474 nan 8.310 nan 0.000 0.514 414 V N 3.977 123.895 119.914 0.005 0.000 2.372 414 V HA 0.247 4.367 4.120 0.001 0.000 0.261 414 V C -1.473 174.362 176.094 -0.431 0.000 1.055 414 V CA -1.571 60.605 62.300 -0.206 0.000 0.930 414 V CB 0.672 32.306 31.823 -0.314 0.000 1.031 414 V HN 0.171 nan 8.190 nan 0.000 0.479 415 P HA -0.185 nan 4.420 nan 0.000 0.217 415 P C 1.215 178.083 177.300 -0.719 0.000 1.148 415 P CA 1.375 63.737 63.100 -1.229 0.000 0.834 415 P CB 0.336 31.609 31.700 -0.712 0.000 0.783 416 E N -1.344 118.579 120.200 -0.462 0.000 2.474 416 E HA 0.176 4.526 4.350 0.001 0.000 0.194 416 E C 0.690 177.141 176.600 -0.249 0.000 1.041 416 E CA -0.334 55.888 56.400 -0.296 0.000 0.874 416 E CB 0.029 29.619 29.700 -0.183 0.000 0.914 416 E HN 0.163 nan 8.360 nan 0.000 0.498 417 A N 1.059 123.682 122.820 -0.328 0.000 2.407 417 A HA 0.069 4.390 4.320 0.001 0.000 0.248 417 A C 0.954 178.541 177.584 0.005 0.000 1.082 417 A CA -0.239 51.707 52.037 -0.151 0.000 0.785 417 A CB 0.435 19.349 19.000 -0.142 0.000 1.020 417 A HN 0.231 nan 8.150 nan 0.000 0.489 418 L N 1.810 123.056 121.223 0.038 0.000 2.131 418 L HA -0.076 4.264 4.340 0.001 0.000 0.210 418 L C 1.661 178.621 176.870 0.151 0.000 1.092 418 L CA 1.817 56.692 54.840 0.059 0.000 0.759 418 L CB -0.363 41.691 42.059 -0.009 0.000 0.903 418 L HN 0.657 nan 8.230 nan 0.000 0.435 419 M N -0.924 118.724 119.600 0.080 0.000 2.633 419 M HA 0.036 4.516 4.480 0.001 0.000 0.226 419 M C -0.159 176.246 176.300 0.175 0.000 1.137 419 M CA -0.226 55.053 55.300 -0.034 0.000 1.020 419 M CB -1.620 30.939 32.600 -0.068 0.000 1.675 419 M HN 0.154 nan 8.290 nan 0.000 0.500 420 Y N 3.752 124.091 120.300 0.065 0.000 2.425 420 Y HA 0.132 4.683 4.550 0.000 0.000 0.331 420 Y C -1.269 174.633 175.900 0.002 0.000 1.157 420 Y CA -1.711 56.388 58.100 -0.002 0.000 1.372 420 Y CB 0.636 39.065 38.460 -0.052 0.000 1.253 420 Y HN 0.092 nan 8.280 nan 0.000 0.536 421 P HA -0.105 nan 4.420 nan 0.000 0.237 421 P C 0.055 177.057 177.300 -0.495 0.000 1.178 421 P CA 1.003 63.628 63.100 -0.792 0.000 0.766 421 P CB 0.300 31.363 31.700 -1.062 0.000 0.876 422 M N 0.127 119.462 119.600 -0.442 0.000 2.294 422 M HA 0.256 4.736 4.480 0.001 0.000 0.335 422 M C -1.108 175.227 176.300 0.058 0.000 1.079 422 M CA -1.189 54.034 55.300 -0.129 0.000 0.982 422 M CB 1.651 34.227 32.600 -0.040 0.000 1.651 422 M HN -0.207 nan 8.290 nan 0.000 0.437 423 Y N 5.109 125.391 120.300 -0.029 0.000 2.397 423 Y HA 0.397 4.948 4.550 0.000 0.000 0.335 423 Y C -0.743 175.222 175.900 0.109 0.000 1.213 423 Y CA 0.662 58.783 58.100 0.037 0.000 1.391 423 Y CB 0.642 39.127 38.460 0.040 0.000 1.293 423 Y HN 0.718 nan 8.280 nan 0.000 0.557 424 R N 5.509 125.538 120.500 -0.785 0.000 2.764 424 R HA 0.156 4.496 4.340 0.001 0.000 0.250 424 R C -2.103 173.849 176.300 -0.580 0.000 1.122 424 R CA -0.813 55.032 56.100 -0.424 0.000 1.022 424 R CB 1.008 31.220 30.300 -0.146 0.000 1.266 424 R HN 0.689 nan 8.270 nan 0.000 0.454 425 F N 2.866 122.589 119.950 -0.377 0.000 2.384 425 F HA 0.600 5.127 4.527 0.001 0.000 0.338 425 F C -0.096 175.646 175.800 -0.096 0.000 1.103 425 F CA 0.416 58.302 58.000 -0.190 0.000 1.157 425 F CB 1.285 40.303 39.000 0.029 0.000 1.167 425 F HN 0.554 nan 8.300 nan 0.000 0.529 426 T N 1.673 115.517 114.554 -1.184 0.000 2.821 426 T HA 0.441 4.791 4.350 0.001 0.000 0.306 426 T C -1.001 173.140 174.700 -0.931 0.000 1.313 426 T CA -1.141 60.491 62.100 -0.780 0.000 1.012 426 T CB 1.570 70.221 68.868 -0.361 0.000 1.298 426 T HN 0.662 nan 8.240 nan 0.000 0.502 427 E N -0.157 119.779 120.200 -0.440 0.000 2.292 427 E HA 0.661 5.011 4.350 0.001 0.000 0.258 427 E C 0.526 177.037 176.600 -0.148 0.000 1.115 427 E CA -0.460 55.801 56.400 -0.230 0.000 0.929 427 E CB 0.863 30.533 29.700 -0.050 0.000 1.161 427 E HN 1.276 nan 8.360 nan 0.000 0.453 428 G N 0.661 109.421 108.800 -0.068 0.000 2.707 428 G HA2 -0.149 3.811 3.960 0.001 0.000 0.686 428 G HA3 -0.149 3.811 3.960 0.001 0.000 0.686 428 G C -2.655 172.225 174.900 -0.034 0.000 1.315 428 G CA -1.311 43.762 45.100 -0.046 0.000 0.832 428 G HN 0.384 nan 8.290 nan 0.000 0.573 429 P HA 0.231 nan 4.420 nan 0.000 0.260 429 P C -1.560 175.706 177.300 -0.056 0.000 1.185 429 P CA -0.523 62.562 63.100 -0.025 0.000 0.763 429 P CB 0.426 32.105 31.700 -0.035 0.000 0.776 430 P HA -0.078 nan 4.420 nan 0.000 0.217 430 P C 0.055 177.269 177.300 -0.144 0.000 1.150 430 P CA 0.999 64.013 63.100 -0.144 0.000 0.832 430 P CB 0.116 31.666 31.700 -0.249 0.000 0.787 431 L N 0.226 121.342 121.223 -0.177 0.000 2.433 431 L HA 0.090 4.430 4.340 0.001 0.000 0.275 431 L C 1.019 177.865 176.870 -0.039 0.000 1.128 431 L CA -0.240 54.505 54.840 -0.158 0.000 0.875 431 L CB -0.239 41.672 42.059 -0.245 0.000 1.171 431 L HN 0.234 nan 8.230 nan 0.000 0.463 432 H N 4.212 123.241 119.070 -0.069 0.000 2.505 432 H HA 0.143 4.699 4.556 0.000 0.000 0.355 432 H C 0.556 175.878 175.328 -0.010 0.000 1.179 432 H CA -0.308 55.716 56.048 -0.040 0.000 1.343 432 H CB 1.420 31.160 29.762 -0.037 0.000 1.501 432 H HN 0.560 nan 8.280 nan 0.000 0.569 433 K N 1.361 121.461 120.400 -0.501 0.000 2.113 433 K HA -0.220 4.100 4.320 0.001 0.000 0.208 433 K C 1.424 178.075 176.600 0.085 0.000 1.047 433 K CA 2.121 58.298 56.287 -0.183 0.000 0.928 433 K CB -0.047 32.301 32.500 -0.253 0.000 0.716 433 K HN 0.595 nan 8.250 nan 0.000 0.446 434 D N 0.840 121.475 120.400 0.391 0.000 2.178 434 D HA -0.151 4.490 4.640 0.001 0.000 0.202 434 D C 1.383 177.804 176.300 0.202 0.000 0.974 434 D CA 1.172 55.340 54.000 0.279 0.000 0.841 434 D CB 0.175 41.120 40.800 0.241 0.000 0.953 434 D HN 0.117 nan 8.370 nan 0.000 0.478 435 D N -0.362 120.175 120.400 0.229 0.000 2.123 435 D HA -0.093 4.547 4.640 0.001 0.000 0.200 435 D C 2.272 178.744 176.300 0.287 0.000 0.976 435 D CA 0.556 54.706 54.000 0.249 0.000 0.831 435 D CB -0.074 40.854 40.800 0.213 0.000 0.974 435 D HN 0.185 nan 8.370 nan 0.000 0.469 436 V N 2.118 122.148 119.914 0.192 0.000 2.358 436 V HA -0.200 3.920 4.120 0.001 0.000 0.246 436 V C 2.014 178.215 176.094 0.178 0.000 1.047 436 V CA 1.354 63.764 62.300 0.183 0.000 1.035 436 V CB -0.440 31.438 31.823 0.093 0.000 0.658 436 V HN 0.119 nan 8.190 nan 0.000 0.452 437 N N 0.974 119.758 118.700 0.141 0.000 2.188 437 N HA -0.092 4.649 4.740 0.001 0.000 0.184 437 N C 1.903 177.498 175.510 0.143 0.000 1.018 437 N CA 1.537 54.662 53.050 0.125 0.000 0.858 437 N CB -0.722 37.816 38.487 0.085 0.000 0.989 437 N HN 0.504 nan 8.380 nan 0.000 0.426 438 G N 1.113 109.997 108.800 0.140 0.000 2.421 438 G HA2 -0.195 3.766 3.960 0.001 0.000 0.216 438 G HA3 -0.195 3.766 3.960 0.001 0.000 0.216 438 G C 1.585 176.579 174.900 0.156 0.000 1.171 438 G CA 0.417 45.589 45.100 0.119 0.000 0.775 438 G HN 0.257 nan 8.290 nan 0.000 0.543 439 I N 0.502 121.198 120.570 0.210 0.000 2.252 439 I HA 0.009 4.179 4.170 0.001 0.000 0.245 439 I C 2.777 179.045 176.117 0.252 0.000 1.102 439 I CA 0.970 62.411 61.300 0.236 0.000 1.385 439 I CB -0.175 38.030 38.000 0.342 0.000 1.064 439 I HN 0.031 nan 8.210 nan 0.000 0.414 440 R N -1.158 119.475 120.500 0.223 0.000 2.115 440 R HA -0.192 4.148 4.340 0.001 0.000 0.230 440 R C 2.220 178.599 176.300 0.132 0.000 1.111 440 R CA 1.293 57.498 56.100 0.175 0.000 0.976 440 R CB -0.587 29.803 30.300 0.150 0.000 0.870 440 R HN 0.462 nan 8.270 nan 0.000 0.445 441 H N 0.377 119.474 119.070 0.045 0.000 2.456 441 H HA -0.011 4.545 4.556 0.000 0.000 0.296 441 H C 1.668 176.962 175.328 -0.056 0.000 1.079 441 H CA 1.274 57.324 56.048 0.004 0.000 1.322 441 H CB 0.164 29.928 29.762 0.004 0.000 1.388 441 H HN 0.077 nan 8.280 nan 0.000 0.538 442 L N -1.358 119.836 121.223 -0.047 0.000 2.168 442 L HA 0.067 4.407 4.340 0.001 0.000 0.203 442 L C 0.165 176.717 176.870 -0.530 0.000 1.078 442 L CA 0.282 54.911 54.840 -0.351 0.000 0.780 442 L CB 0.076 41.836 42.059 -0.497 0.000 0.939 442 L HN 0.176 nan 8.230 nan 0.000 0.451 443 Y N 0.000 120.313 120.300 0.021 0.000 2.660 443 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 443 Y CA 0.000 58.089 58.100 -0.019 0.000 1.940 443 Y CB 0.000 38.373 38.460 -0.146 0.000 1.050 443 Y HN 0.000 nan 8.280 nan 0.000 0.758