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 1qib_1_A DATA FIRST_RESID 88 DATA SEQUENCE RKPKWDKNQI TYRIIGYTPD LDPETVDDAF ARAFQVWSDV TPLRFSRIHD DATA SEQUENCE GEADIMINFG RWEHGDGYPF DGKDGLLAHA FAPGTGVGGD SHFDDDELWS DATA SEQUENCE LGGVGYSLFL VAAHEFGHAM GLEHSQDPGA LMAPIYXXXT YTKNFRLSQD DATA SEQUENCE DIKGIQELYG ASP 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 88 R HA 0.000 nan 4.340 nan 0.000 0.208 88 R C 0.000 176.261 176.300 -0.065 0.000 0.893 88 R CA 0.000 56.069 56.100 -0.052 0.000 0.921 88 R CB 0.000 30.273 30.300 -0.045 0.000 0.687 89 K N 1.653 122.005 120.400 -0.081 0.000 2.340 89 K HA 0.514 4.834 4.320 -0.000 0.000 0.244 89 K C -2.474 174.054 176.600 -0.120 0.000 0.973 89 K CA -1.574 54.654 56.287 -0.099 0.000 0.828 89 K CB 1.688 34.123 32.500 -0.108 0.000 1.226 89 K HN 0.029 nan 8.250 nan 0.000 0.437 90 P HA 0.397 nan 4.420 nan 0.000 0.294 90 P C -1.066 176.096 177.300 -0.229 0.000 1.294 90 P CA -0.532 62.462 63.100 -0.176 0.000 0.827 90 P CB 1.339 32.927 31.700 -0.187 0.000 0.992 91 K N 0.864 121.126 120.400 -0.229 0.000 2.469 91 K HA 0.511 4.830 4.320 -0.000 0.000 0.268 91 K C -1.194 175.312 176.600 -0.157 0.000 1.027 91 K CA -1.091 55.068 56.287 -0.213 0.000 0.893 91 K CB 0.911 33.276 32.500 -0.225 0.000 1.460 91 K HN 0.235 nan 8.250 nan 0.000 0.449 92 W N 2.064 123.497 121.300 0.222 0.000 2.202 92 W HA 0.056 4.716 4.660 0.000 0.000 0.332 92 W C 1.131 177.732 176.519 0.136 0.000 1.263 92 W CA -0.053 57.387 57.345 0.158 0.000 1.223 92 W CB 0.699 30.236 29.460 0.128 0.000 1.128 92 W HN 0.838 nan 8.180 nan 0.000 0.573 93 D N 0.853 121.455 120.400 0.337 0.000 2.144 93 D HA -0.099 4.541 4.640 -0.000 0.000 0.200 93 D C 0.033 176.429 176.300 0.160 0.000 0.978 93 D CA 1.390 55.505 54.000 0.191 0.000 0.833 93 D CB 0.056 40.940 40.800 0.139 0.000 0.961 93 D HN 0.312 nan 8.370 nan 0.000 0.470 94 K N -1.097 119.395 120.400 0.154 0.000 2.433 94 K HA 0.390 4.710 4.320 -0.000 0.000 0.252 94 K C -0.009 176.607 176.600 0.026 0.000 1.015 94 K CA -0.801 55.529 56.287 0.072 0.000 0.860 94 K CB 1.207 33.716 32.500 0.016 0.000 1.359 94 K HN -0.276 nan 8.250 nan 0.000 0.452 95 N N 1.021 119.695 118.700 -0.043 0.000 2.398 95 N HA -0.034 4.706 4.740 -0.000 0.000 0.188 95 N C -0.624 174.719 175.510 -0.278 0.000 1.122 95 N CA 0.436 53.388 53.050 -0.164 0.000 0.866 95 N CB 0.335 38.743 38.487 -0.131 0.000 0.970 95 N HN 0.361 nan 8.380 nan 0.000 0.462 96 Q N 1.214 120.880 119.800 -0.223 0.000 2.398 96 Q HA 0.310 4.650 4.340 -0.000 0.000 0.251 96 Q C -0.250 175.568 176.000 -0.303 0.000 0.999 96 Q CA -0.080 55.570 55.803 -0.255 0.000 0.874 96 Q CB 1.508 30.146 28.738 -0.167 0.000 1.215 96 Q HN 0.082 nan 8.270 nan 0.000 0.470 97 I N 1.959 122.297 120.570 -0.386 0.000 2.474 97 I HA 0.380 4.550 4.170 -0.000 0.000 0.294 97 I C 0.698 176.675 176.117 -0.234 0.000 1.005 97 I CA -0.709 60.362 61.300 -0.382 0.000 1.113 97 I CB 1.560 39.313 38.000 -0.411 0.000 1.289 97 I HN 0.351 nan 8.210 nan 0.000 0.436 98 T N 2.812 117.223 114.554 -0.238 0.000 2.945 98 T HA 0.791 5.141 4.350 -0.000 0.000 0.286 98 T C -0.759 173.851 174.700 -0.149 0.000 1.025 98 T CA -0.557 61.417 62.100 -0.209 0.000 1.039 98 T CB 1.974 70.713 68.868 -0.214 0.000 1.068 98 T HN 0.570 nan 8.240 nan 0.000 0.497 99 Y N -0.864 119.283 120.300 -0.256 0.000 2.571 99 Y HA 0.811 5.361 4.550 -0.000 0.000 0.341 99 Y C -0.908 174.882 175.900 -0.183 0.000 1.076 99 Y CA -1.516 56.447 58.100 -0.229 0.000 1.029 99 Y CB 1.749 40.026 38.460 -0.306 0.000 1.308 99 Y HN 1.009 nan 8.280 nan 0.000 0.461 100 R N 3.286 123.789 120.500 0.004 0.000 2.548 100 R HA 0.605 4.945 4.340 -0.000 0.000 0.280 100 R C -2.052 174.257 176.300 0.016 0.000 1.061 100 R CA -0.796 55.260 56.100 -0.073 0.000 0.915 100 R CB 1.596 31.837 30.300 -0.100 0.000 1.210 100 R HN 0.946 nan 8.270 nan 0.000 0.442 101 I N 6.406 126.974 120.570 -0.004 0.000 2.269 101 I HA 0.156 4.326 4.170 -0.000 0.000 0.293 101 I C 1.125 177.212 176.117 -0.050 0.000 1.106 101 I CA 0.024 61.266 61.300 -0.098 0.000 1.248 101 I CB 1.068 38.960 38.000 -0.180 0.000 1.444 101 I HN 0.681 nan 8.210 nan 0.000 0.497 102 I N 4.240 124.809 120.570 -0.000 0.000 3.728 102 I HA 0.250 4.420 4.170 -0.000 0.000 0.307 102 I C 0.966 177.155 176.117 0.121 0.000 1.276 102 I CA 0.307 61.651 61.300 0.073 0.000 1.285 102 I CB 0.299 38.343 38.000 0.074 0.000 1.038 102 I HN 0.575 nan 8.210 nan 0.000 0.445 103 G N -1.038 107.819 108.800 0.096 0.000 2.719 103 G HA2 0.480 4.440 3.960 -0.000 0.000 0.298 103 G HA3 0.480 4.440 3.960 -0.000 0.000 0.298 103 G C -1.904 173.131 174.900 0.225 0.000 1.411 103 G CA -0.288 44.945 45.100 0.221 0.000 0.991 103 G HN -0.056 nan 8.290 nan 0.000 0.509 104 Y N -0.507 119.925 120.300 0.220 0.000 2.630 104 Y HA 0.759 5.309 4.550 -0.000 0.000 0.337 104 Y C 0.756 176.442 175.900 -0.356 0.000 1.051 104 Y CA -0.593 57.520 58.100 0.023 0.000 1.121 104 Y CB 2.737 41.207 38.460 0.016 0.000 1.299 104 Y HN 0.570 nan 8.280 nan 0.000 0.498 105 T N 0.909 115.133 114.554 -0.550 0.000 2.925 105 T HA 0.376 4.726 4.350 -0.000 0.000 0.285 105 T C -2.140 172.439 174.700 -0.202 0.000 1.021 105 T CA -2.270 59.471 62.100 -0.598 0.000 1.042 105 T CB 1.182 69.444 68.868 -1.010 0.000 1.037 105 T HN 0.393 nan 8.240 nan 0.000 0.481 106 P HA 0.127 nan 4.420 nan 0.000 0.231 106 P C 0.611 177.888 177.300 -0.038 0.000 1.168 106 P CA 0.321 63.392 63.100 -0.048 0.000 0.779 106 P CB 0.233 31.921 31.700 -0.021 0.000 0.844 107 D N -0.725 119.657 120.400 -0.032 0.000 2.264 107 D HA 0.001 4.641 4.640 -0.000 0.000 0.208 107 D C 0.791 177.088 176.300 -0.004 0.000 0.966 107 D CA 0.925 54.925 54.000 0.001 0.000 0.864 107 D CB 0.256 41.094 40.800 0.064 0.000 0.933 107 D HN 0.247 nan 8.370 nan 0.000 0.499 108 L N 0.347 121.555 121.223 -0.024 0.000 2.376 108 L HA 0.196 4.536 4.340 -0.000 0.000 0.258 108 L C -0.036 176.819 176.870 -0.024 0.000 1.013 108 L CA -1.104 53.724 54.840 -0.020 0.000 0.822 108 L CB 2.937 44.981 42.059 -0.024 0.000 1.388 108 L HN -0.167 nan 8.230 nan 0.000 0.413 109 D N 2.065 122.452 120.400 -0.021 0.000 2.443 109 D HA 0.034 4.674 4.640 -0.000 0.000 0.239 109 D C -1.956 174.336 176.300 -0.014 0.000 1.136 109 D CA -1.066 52.917 54.000 -0.027 0.000 0.879 109 D CB 1.975 42.763 40.800 -0.021 0.000 1.195 109 D HN 0.204 nan 8.370 nan 0.000 0.443 110 P HA -0.155 nan 4.420 nan 0.000 0.216 110 P C 1.083 178.428 177.300 0.075 0.000 1.150 110 P CA 1.179 64.234 63.100 -0.074 0.000 0.843 110 P CB 0.147 31.662 31.700 -0.309 0.000 0.787 111 E N -1.103 119.119 120.200 0.037 0.000 2.150 111 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 111 E C 1.434 178.077 176.600 0.072 0.000 0.985 111 E CA 1.309 57.749 56.400 0.067 0.000 0.814 111 E CB -0.336 29.386 29.700 0.036 0.000 0.752 111 E HN 0.115 nan 8.360 nan 0.000 0.466 112 T N 0.156 114.734 114.554 0.039 0.000 2.857 112 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 112 T C 1.852 176.548 174.700 -0.007 0.000 1.048 112 T CA 1.035 63.141 62.100 0.010 0.000 1.139 112 T CB -0.011 68.852 68.868 -0.010 0.000 0.874 112 T HN 0.023 nan 8.240 nan 0.000 0.455 113 V N 2.176 122.106 119.914 0.027 0.000 2.295 113 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 113 V C 2.303 178.435 176.094 0.063 0.000 1.049 113 V CA 1.702 63.980 62.300 -0.037 0.000 1.024 113 V CB -0.555 31.369 31.823 0.170 0.000 0.648 113 V HN 0.406 nan 8.190 nan 0.000 0.447 114 D N -0.228 120.332 120.400 0.266 0.000 2.178 114 D HA -0.181 4.459 4.640 -0.000 0.000 0.201 114 D C 1.886 178.342 176.300 0.261 0.000 0.980 114 D CA 1.608 55.820 54.000 0.354 0.000 0.842 114 D CB -0.250 40.748 40.800 0.330 0.000 0.948 114 D HN 0.530 nan 8.370 nan 0.000 0.472 115 D N -0.087 120.396 120.400 0.138 0.000 2.137 115 D HA 0.014 4.654 4.640 -0.000 0.000 0.202 115 D C 1.942 178.267 176.300 0.040 0.000 0.970 115 D CA 1.194 55.246 54.000 0.087 0.000 0.837 115 D CB 0.025 40.845 40.800 0.032 0.000 0.981 115 D HN 0.065 nan 8.370 nan 0.000 0.475 116 A N -0.742 122.050 122.820 -0.046 0.000 2.015 116 A HA -0.058 4.261 4.320 -0.000 0.000 0.219 116 A C 1.723 179.315 177.584 0.014 0.000 1.163 116 A CA 0.780 52.763 52.037 -0.090 0.000 0.646 116 A CB -0.747 18.114 19.000 -0.231 0.000 0.806 116 A HN 0.263 nan 8.150 nan 0.000 0.448 117 F N -0.320 119.676 119.950 0.078 0.000 2.270 117 F HA 0.153 4.680 4.527 -0.000 0.000 0.295 117 F C 2.680 178.550 175.800 0.116 0.000 1.087 117 F CA 0.247 58.291 58.000 0.073 0.000 1.365 117 F CB -0.735 38.304 39.000 0.066 0.000 1.056 117 F HN 0.243 nan 8.300 nan 0.000 0.506 118 A N 0.024 123.067 122.820 0.373 0.000 1.897 118 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 118 A C 2.302 180.064 177.584 0.296 0.000 1.181 118 A CA 1.221 53.475 52.037 0.361 0.000 0.620 118 A CB -0.590 18.598 19.000 0.313 0.000 0.821 118 A HN 0.254 nan 8.150 nan 0.000 0.443 119 R N -0.456 120.167 120.500 0.205 0.000 2.120 119 R HA -0.059 4.281 4.340 -0.000 0.000 0.234 119 R C 2.345 178.859 176.300 0.357 0.000 1.123 119 R CA 1.109 57.298 56.100 0.147 0.000 0.975 119 R CB -0.373 29.827 30.300 -0.167 0.000 0.866 119 R HN 0.520 nan 8.270 nan 0.000 0.446 120 A N 0.097 123.161 122.820 0.407 0.000 1.930 120 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 120 A C 1.718 179.420 177.584 0.197 0.000 1.175 120 A CA 1.051 53.251 52.037 0.272 0.000 0.627 120 A CB -0.410 18.662 19.000 0.120 0.000 0.815 120 A HN 0.190 nan 8.150 nan 0.000 0.443 121 F N -0.154 119.933 119.950 0.229 0.000 2.206 121 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 121 F C 2.552 178.484 175.800 0.219 0.000 1.090 121 F CA 1.463 59.460 58.000 -0.005 0.000 1.323 121 F CB -0.513 38.233 39.000 -0.422 0.000 1.028 121 F HN 0.347 nan 8.300 nan 0.000 0.492 122 Q N 0.616 120.657 119.800 0.402 0.000 2.170 122 Q HA -0.154 4.186 4.340 -0.000 0.000 0.203 122 Q C 2.330 178.476 176.000 0.244 0.000 0.976 122 Q CA 1.874 57.873 55.803 0.326 0.000 0.858 122 Q CB -0.115 28.767 28.738 0.241 0.000 0.907 122 Q HN 0.412 nan 8.270 nan 0.000 0.433 123 V N -2.441 117.558 119.914 0.142 0.000 2.568 123 V HA -0.208 3.912 4.120 -0.000 0.000 0.253 123 V C 1.303 177.339 176.094 -0.097 0.000 1.072 123 V CA 1.757 64.040 62.300 -0.029 0.000 1.084 123 V CB -1.024 30.689 31.823 -0.184 0.000 0.676 123 V HN 0.443 nan 8.190 nan 0.000 0.469 124 W N 1.113 122.585 121.300 0.288 0.000 2.588 124 W HA 0.137 4.797 4.660 -0.000 0.000 0.277 124 W C 2.932 179.615 176.519 0.273 0.000 1.221 124 W CA 0.754 58.269 57.345 0.284 0.000 1.355 124 W CB -0.303 29.359 29.460 0.336 0.000 1.083 124 W HN 0.321 nan 8.180 nan 0.000 0.581 125 S N -0.552 115.467 115.700 0.531 0.000 2.481 125 S HA -0.129 4.341 4.470 -0.000 0.000 0.231 125 S C 1.131 175.858 174.600 0.211 0.000 0.996 125 S CA 1.203 59.601 58.200 0.330 0.000 0.942 125 S CB -0.354 63.040 63.200 0.325 0.000 0.768 125 S HN 0.076 nan 8.310 nan 0.000 0.520 126 D N 1.671 122.196 120.400 0.208 0.000 2.277 126 D HA 0.018 4.658 4.640 -0.000 0.000 0.208 126 D C 1.661 178.039 176.300 0.131 0.000 0.962 126 D CA 1.089 55.174 54.000 0.142 0.000 0.865 126 D CB 0.293 41.164 40.800 0.118 0.000 0.939 126 D HN 0.576 nan 8.370 nan 0.000 0.510 127 V N -2.284 117.734 119.914 0.173 0.000 3.276 127 V HA 0.348 4.468 4.120 -0.000 0.000 0.319 127 V C 0.391 176.593 176.094 0.180 0.000 1.427 127 V CA 0.077 62.475 62.300 0.164 0.000 1.102 127 V CB -0.029 31.901 31.823 0.178 0.000 1.020 127 V HN 0.045 nan 8.190 nan 0.000 0.456 128 T N -3.799 110.860 114.554 0.175 0.000 2.787 128 T HA 0.613 4.963 4.350 -0.000 0.000 0.297 128 T C -2.926 171.824 174.700 0.083 0.000 1.221 128 T CA -1.103 61.089 62.100 0.154 0.000 1.006 128 T CB 1.642 70.626 68.868 0.194 0.000 1.328 128 T HN -0.023 nan 8.240 nan 0.000 0.509 129 P HA 0.306 nan 4.420 nan 0.000 0.249 129 P C 0.007 177.251 177.300 -0.094 0.000 1.229 129 P CA -0.328 62.772 63.100 -0.001 0.000 0.788 129 P CB -0.114 31.599 31.700 0.022 0.000 1.072 130 L N 0.898 122.023 121.223 -0.162 0.000 2.514 130 L HA 0.016 4.356 4.340 -0.000 0.000 0.280 130 L C 0.951 177.515 176.870 -0.510 0.000 1.223 130 L CA 1.241 55.836 54.840 -0.408 0.000 0.864 130 L CB -0.384 41.386 42.059 -0.483 0.000 1.118 130 L HN -0.031 nan 8.230 nan 0.000 0.494 131 R N 3.177 123.250 120.500 -0.711 0.000 2.575 131 R HA 0.490 4.830 4.340 -0.000 0.000 0.293 131 R C -1.441 174.358 176.300 -0.836 0.000 0.983 131 R CA -0.575 55.175 56.100 -0.583 0.000 0.887 131 R CB 1.452 31.573 30.300 -0.299 0.000 1.184 131 R HN 0.230 nan 8.270 nan 0.000 0.445 132 F N 0.266 120.118 119.950 -0.163 0.000 2.449 132 F HA 0.432 4.959 4.527 -0.000 0.000 0.342 132 F C 0.244 175.946 175.800 -0.162 0.000 1.127 132 F CA -0.521 57.327 58.000 -0.254 0.000 0.975 132 F CB 2.072 40.778 39.000 -0.490 0.000 1.146 132 F HN 0.176 nan 8.300 nan 0.000 0.444 133 S N 3.061 118.717 115.700 -0.073 0.000 2.498 133 S HA 0.478 4.948 4.470 -0.000 0.000 0.317 133 S C -0.376 173.952 174.600 -0.453 0.000 1.090 133 S CA -0.869 57.224 58.200 -0.179 0.000 1.089 133 S CB 1.558 64.662 63.200 -0.160 0.000 0.997 133 S HN 0.622 nan 8.310 nan 0.000 0.470 134 R N 3.574 123.718 120.500 -0.594 0.000 2.340 134 R HA 0.519 4.859 4.340 -0.000 0.000 0.300 134 R C -0.317 175.639 176.300 -0.574 0.000 1.069 134 R CA -0.377 55.153 56.100 -0.950 0.000 0.984 134 R CB 0.176 29.976 30.300 -0.833 0.000 1.003 134 R HN 0.790 nan 8.270 nan 0.000 0.459 135 I N 0.815 121.039 120.570 -0.577 0.000 2.693 135 I HA 0.349 4.519 4.170 -0.000 0.000 0.303 135 I C -0.250 175.582 176.117 -0.475 0.000 1.025 135 I CA -0.897 60.178 61.300 -0.375 0.000 1.086 135 I CB 2.318 40.191 38.000 -0.212 0.000 1.268 135 I HN 0.705 nan 8.210 nan 0.000 0.440 136 H N 1.470 120.502 119.070 -0.064 0.000 2.755 136 H HA 0.350 4.906 4.556 -0.000 0.000 0.273 136 H C -0.933 174.391 175.328 -0.006 0.000 1.055 136 H CA -0.082 55.954 56.048 -0.020 0.000 1.191 136 H CB 0.808 30.568 29.762 -0.003 0.000 1.536 136 H HN 0.672 nan 8.280 nan 0.000 0.529 137 D N -0.384 120.052 120.400 0.059 0.000 2.947 137 D HA 0.419 5.059 4.640 -0.000 0.000 0.224 137 D C 0.331 176.635 176.300 0.007 0.000 1.230 137 D CA 0.649 54.673 54.000 0.041 0.000 0.871 137 D CB 1.830 42.656 40.800 0.044 0.000 1.671 137 D HN 0.419 nan 8.370 nan 0.000 0.507 138 G N 2.057 110.863 108.800 0.009 0.000 2.728 138 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.294 138 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.294 138 G C -0.568 174.327 174.900 -0.010 0.000 1.342 138 G CA -0.377 44.722 45.100 -0.002 0.000 0.866 138 G HN 0.648 nan 8.290 nan 0.000 0.534 139 E N -0.120 120.073 120.200 -0.012 0.000 2.301 139 E HA 0.607 4.957 4.350 -0.000 0.000 0.275 139 E C 0.555 177.134 176.600 -0.035 0.000 1.030 139 E CA -0.049 56.343 56.400 -0.013 0.000 0.852 139 E CB 1.018 30.716 29.700 -0.003 0.000 1.060 139 E HN 1.157 nan 8.360 nan 0.000 0.401 140 A N 3.269 126.066 122.820 -0.039 0.000 2.346 140 A HA 0.264 4.583 4.320 -0.000 0.000 0.313 140 A C 0.294 177.843 177.584 -0.057 0.000 1.140 140 A CA -0.591 51.405 52.037 -0.069 0.000 0.826 140 A CB 0.992 19.937 19.000 -0.092 0.000 1.332 140 A HN 0.787 nan 8.150 nan 0.000 0.457 141 D N -0.161 120.172 120.400 -0.112 0.000 2.144 141 D HA -0.048 4.592 4.640 -0.000 0.000 0.199 141 D C 0.142 176.407 176.300 -0.058 0.000 0.984 141 D CA 1.799 55.709 54.000 -0.149 0.000 0.834 141 D CB 0.037 40.598 40.800 -0.397 0.000 0.955 141 D HN 0.459 nan 8.370 nan 0.000 0.465 142 I N 1.566 122.116 120.570 -0.033 0.000 2.448 142 I HA 0.118 4.288 4.170 -0.000 0.000 0.281 142 I C -0.397 175.762 176.117 0.069 0.000 1.027 142 I CA -0.452 60.877 61.300 0.048 0.000 1.111 142 I CB 1.522 39.545 38.000 0.039 0.000 1.236 142 I HN -0.311 nan 8.210 nan 0.000 0.452 143 M N 6.640 126.289 119.600 0.082 0.000 2.108 143 M HA 0.436 4.916 4.480 -0.000 0.000 0.354 143 M C -0.360 176.016 176.300 0.128 0.000 1.229 143 M CA -0.504 54.850 55.300 0.091 0.000 1.081 143 M CB 1.187 33.847 32.600 0.100 0.000 1.606 143 M HN 0.288 nan 8.290 nan 0.000 0.467 144 I N 3.610 124.220 120.570 0.067 0.000 2.385 144 I HA 0.453 4.623 4.170 -0.000 0.000 0.294 144 I C 0.202 176.345 176.117 0.043 0.000 0.988 144 I CA -0.144 61.167 61.300 0.019 0.000 1.265 144 I CB 1.064 38.900 38.000 -0.275 0.000 1.388 144 I HN 0.614 nan 8.210 nan 0.000 0.480 145 N N 4.160 122.918 118.700 0.097 0.000 2.927 145 N HA 0.535 5.275 4.740 -0.000 0.000 0.248 145 N C -1.714 173.728 175.510 -0.113 0.000 1.443 145 N CA -0.399 52.690 53.050 0.065 0.000 0.870 145 N CB 2.114 40.652 38.487 0.085 0.000 1.444 145 N HN 0.178 nan 8.380 nan 0.000 0.519 146 F N -0.230 119.828 119.950 0.181 0.000 2.561 146 F HA 0.818 5.345 4.527 -0.000 0.000 0.321 146 F C 1.032 176.923 175.800 0.151 0.000 1.065 146 F CA -0.227 57.883 58.000 0.183 0.000 0.934 146 F CB 2.339 41.419 39.000 0.133 0.000 1.215 146 F HN 0.494 nan 8.300 nan 0.000 0.471 147 G N 1.113 110.091 108.800 0.297 0.000 2.559 147 G HA2 0.653 4.613 3.960 -0.000 0.000 0.291 147 G HA3 0.653 4.613 3.960 -0.000 0.000 0.291 147 G C -2.163 172.838 174.900 0.168 0.000 1.424 147 G CA -1.190 44.029 45.100 0.198 0.000 0.786 147 G HN 0.749 nan 8.290 nan 0.000 0.485 148 R N -1.265 119.340 120.500 0.174 0.000 2.725 148 R HA 0.685 5.025 4.340 -0.000 0.000 0.277 148 R C -0.049 176.396 176.300 0.243 0.000 0.987 148 R CA -0.806 55.370 56.100 0.126 0.000 0.901 148 R CB 1.364 31.767 30.300 0.171 0.000 1.207 148 R HN 0.815 nan 8.270 nan 0.000 0.463 149 W N 0.444 121.883 121.300 0.233 0.000 2.445 149 W HA -0.334 4.326 4.660 -0.000 0.000 0.206 149 W C 0.353 177.006 176.519 0.224 0.000 0.715 149 W CA 0.905 58.366 57.345 0.193 0.000 1.172 149 W CB -0.741 28.802 29.460 0.138 0.000 1.142 149 W HN 0.524 nan 8.180 nan 0.000 0.506 150 E N 2.365 122.854 120.200 0.480 0.000 2.351 150 E HA -0.026 4.324 4.350 -0.000 0.000 0.266 150 E C 0.651 177.487 176.600 0.394 0.000 1.031 150 E CA 0.419 57.036 56.400 0.361 0.000 0.911 150 E CB -0.024 29.802 29.700 0.209 0.000 0.986 150 E HN 0.470 nan 8.360 nan 0.000 0.446 151 H N 2.167 121.299 119.070 0.104 0.000 2.567 151 H HA 0.316 4.872 4.556 -0.000 0.000 0.267 151 H C 0.794 176.163 175.328 0.068 0.000 1.148 151 H CA -0.231 55.875 56.048 0.096 0.000 1.031 151 H CB 0.127 29.946 29.762 0.095 0.000 1.691 151 H HN 0.581 nan 8.280 nan 0.000 0.588 152 G N 2.326 111.107 108.800 -0.033 0.000 2.207 152 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 152 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 152 G C -0.004 174.839 174.900 -0.095 0.000 1.053 152 G CA 0.289 45.361 45.100 -0.047 0.000 0.764 152 G HN 0.644 nan 8.290 nan 0.000 0.495 153 D N -1.877 118.443 120.400 -0.134 0.000 2.530 153 D HA 0.331 4.971 4.640 -0.000 0.000 0.290 153 D C 1.523 177.865 176.300 0.070 0.000 1.398 153 D CA 0.995 54.978 54.000 -0.028 0.000 0.848 153 D CB -0.363 40.442 40.800 0.009 0.000 1.279 153 D HN 1.552 nan 8.370 nan 0.000 0.483 154 G N 0.520 109.295 108.800 -0.042 0.000 2.267 154 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.257 154 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.257 154 G C -0.254 174.439 174.900 -0.344 0.000 0.998 154 G CA 0.490 45.483 45.100 -0.178 0.000 0.620 154 G HN 0.370 nan 8.290 nan 0.000 0.529 155 Y N 1.891 122.162 120.300 -0.048 0.000 2.721 155 Y HA 0.513 5.063 4.550 -0.000 0.000 0.328 155 Y C -2.113 173.810 175.900 0.038 0.000 1.003 155 Y CA -2.387 55.695 58.100 -0.030 0.000 1.275 155 Y CB 1.471 39.838 38.460 -0.156 0.000 1.097 155 Y HN 0.036 nan 8.280 nan 0.000 0.514 156 P HA 0.072 nan 4.420 nan 0.000 0.272 156 P C -0.484 176.836 177.300 0.034 0.000 1.230 156 P CA 0.033 63.217 63.100 0.140 0.000 0.788 156 P CB 0.857 32.675 31.700 0.196 0.000 0.949 157 F N 0.674 120.681 119.950 0.095 0.000 2.450 157 F HA 0.347 4.874 4.527 -0.000 0.000 0.361 157 F C 1.110 176.681 175.800 -0.383 0.000 1.092 157 F CA -0.234 57.662 58.000 -0.173 0.000 1.105 157 F CB 0.354 39.153 39.000 -0.335 0.000 1.458 157 F HN 0.321 nan 8.300 nan 0.000 0.496 158 D N -0.916 119.266 120.400 -0.363 0.000 2.940 158 D HA 0.367 5.006 4.640 -0.000 0.000 0.366 158 D C 0.506 176.346 176.300 -0.766 0.000 1.446 158 D CA 0.238 53.836 54.000 -0.670 0.000 0.780 158 D CB 0.045 40.755 40.800 -0.151 0.000 1.206 158 D HN 0.771 nan 8.370 nan 0.000 0.454 159 G N 1.489 109.655 108.800 -1.056 0.000 2.601 159 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.252 159 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.252 159 G C -0.297 174.462 174.900 -0.235 0.000 1.294 159 G CA -0.246 44.600 45.100 -0.423 0.000 0.912 159 G HN 0.584 nan 8.290 nan 0.000 0.574 160 K N 0.943 121.282 120.400 -0.101 0.000 2.401 160 K HA 0.367 4.687 4.320 -0.000 0.000 0.278 160 K C 0.682 177.232 176.600 -0.082 0.000 1.018 160 K CA 0.512 56.742 56.287 -0.094 0.000 0.981 160 K CB 0.033 32.501 32.500 -0.054 0.000 0.933 160 K HN 0.715 nan 8.250 nan 0.000 0.477 161 D N 1.148 121.506 120.400 -0.071 0.000 4.488 161 D HA -0.247 4.393 4.640 -0.000 0.000 0.303 161 D C 0.683 176.923 176.300 -0.101 0.000 2.374 161 D CA 1.637 55.617 54.000 -0.034 0.000 1.117 161 D CB -0.956 39.851 40.800 0.011 0.000 1.102 161 D HN 0.919 nan 8.370 nan 0.000 1.284 162 G N -0.978 107.773 108.800 -0.082 0.000 2.552 162 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.267 162 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.267 162 G C -0.086 174.740 174.900 -0.123 0.000 1.174 162 G CA 0.273 45.328 45.100 -0.076 0.000 0.955 162 G HN 0.742 nan 8.290 nan 0.000 0.546 163 L N 1.314 122.479 121.223 -0.096 0.000 2.461 163 L HA 0.521 4.861 4.340 -0.000 0.000 0.272 163 L C 1.688 178.424 176.870 -0.223 0.000 1.197 163 L CA 0.302 55.090 54.840 -0.088 0.000 0.836 163 L CB 1.014 43.101 42.059 0.045 0.000 1.105 163 L HN 0.541 nan 8.230 nan 0.000 0.477 164 L N 2.189 123.264 121.223 -0.246 0.000 2.515 164 L HA 0.528 4.867 4.340 -0.000 0.000 0.202 164 L C 0.453 177.155 176.870 -0.279 0.000 1.056 164 L CA 0.386 55.031 54.840 -0.325 0.000 0.847 164 L CB 0.114 41.935 42.059 -0.396 0.000 1.131 164 L HN 0.734 nan 8.230 nan 0.000 0.484 165 A N -0.936 121.751 122.820 -0.222 0.000 2.540 165 A HA 0.620 4.940 4.320 -0.000 0.000 0.291 165 A C -1.656 175.842 177.584 -0.142 0.000 1.083 165 A CA -0.474 51.369 52.037 -0.323 0.000 0.650 165 A CB 1.152 19.822 19.000 -0.550 0.000 1.292 165 A HN 0.385 nan 8.150 nan 0.000 0.435 166 H N -1.619 117.383 119.070 -0.113 0.000 3.042 166 H HA 0.834 5.390 4.556 -0.000 0.000 0.346 166 H C -0.837 174.271 175.328 -0.367 0.000 1.294 166 H CA -0.600 55.304 56.048 -0.240 0.000 1.141 166 H CB 1.530 31.142 29.762 -0.251 0.000 1.872 166 H HN 1.629 nan 8.280 nan 0.000 0.541 167 A N 1.721 124.354 122.820 -0.310 0.000 2.556 167 A HA 0.627 4.946 4.320 -0.000 0.000 0.294 167 A C -1.837 175.447 177.584 -0.500 0.000 1.091 167 A CA -0.762 51.119 52.037 -0.260 0.000 0.704 167 A CB 1.558 20.533 19.000 -0.041 0.000 1.300 167 A HN 0.399 nan 8.150 nan 0.000 0.406 168 F N 0.842 120.658 119.950 -0.222 0.000 2.399 168 F HA 0.655 5.181 4.527 -0.000 0.000 0.328 168 F C 1.105 176.827 175.800 -0.130 0.000 1.084 168 F CA 0.076 57.941 58.000 -0.226 0.000 1.053 168 F CB 1.487 40.352 39.000 -0.225 0.000 1.209 168 F HN 0.773 nan 8.300 nan 0.000 0.502 169 A N 2.136 124.960 122.820 0.007 0.000 2.366 169 A HA 0.406 4.726 4.320 -0.000 0.000 0.250 169 A C -2.456 175.038 177.584 -0.149 0.000 1.099 169 A CA -1.344 50.651 52.037 -0.070 0.000 0.794 169 A CB -0.687 18.244 19.000 -0.115 0.000 1.056 169 A HN 0.512 nan 8.150 nan 0.000 0.499 170 P HA 0.328 nan 4.420 nan 0.000 0.260 170 P C 0.239 177.112 177.300 -0.711 0.000 1.185 170 P CA 1.327 63.841 63.100 -0.976 0.000 0.763 170 P CB 0.441 31.393 31.700 -1.246 0.000 0.776 171 G N 1.481 109.929 108.800 -0.588 0.000 2.506 171 G HA2 0.497 4.457 3.960 -0.000 0.000 0.292 171 G HA3 0.497 4.457 3.960 -0.000 0.000 0.292 171 G C -0.810 174.095 174.900 0.009 0.000 1.425 171 G CA -0.537 44.425 45.100 -0.230 0.000 0.788 171 G HN 0.460 nan 8.290 nan 0.000 0.490 172 T N -1.856 112.715 114.554 0.028 0.000 2.816 172 T HA 0.646 4.996 4.350 -0.000 0.000 0.282 172 T C 1.574 176.294 174.700 0.032 0.000 0.993 172 T CA 0.998 63.145 62.100 0.078 0.000 0.994 172 T CB 1.102 70.000 68.868 0.051 0.000 1.025 172 T HN 2.627 nan 8.240 nan 0.000 0.529 173 G N 0.395 109.214 108.800 0.031 0.000 2.675 173 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.312 173 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.312 173 G C 0.960 175.837 174.900 -0.038 0.000 1.186 173 G CA 0.564 45.657 45.100 -0.011 0.000 0.965 173 G HN 1.240 nan 8.290 nan 0.000 0.548 174 V N 3.524 123.363 119.914 -0.125 0.000 2.951 174 V HA 0.328 4.448 4.120 -0.000 0.000 0.255 174 V C 2.256 178.192 176.094 -0.263 0.000 1.088 174 V CA 1.324 63.463 62.300 -0.268 0.000 1.109 174 V CB -0.508 31.018 31.823 -0.496 0.000 0.724 174 V HN 1.294 nan 8.190 nan 0.000 0.471 175 G N -0.196 108.533 108.800 -0.118 0.000 2.321 175 G HA2 0.349 4.309 3.960 -0.000 0.000 0.237 175 G HA3 0.349 4.309 3.960 -0.000 0.000 0.237 175 G C 1.206 176.207 174.900 0.169 0.000 1.282 175 G CA 0.582 45.684 45.100 0.005 0.000 0.886 175 G HN 0.933 nan 8.290 nan 0.000 0.528 176 G N 2.152 111.096 108.800 0.240 0.000 2.268 176 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.240 176 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.240 176 G C 0.291 175.336 174.900 0.241 0.000 1.010 176 G CA 0.370 45.687 45.100 0.363 0.000 0.618 176 G HN 0.841 nan 8.290 nan 0.000 0.516 177 D N 1.312 121.799 120.400 0.145 0.000 2.443 177 D HA 0.513 5.153 4.640 -0.000 0.000 0.239 177 D C 0.260 176.601 176.300 0.068 0.000 1.136 177 D CA 0.828 54.875 54.000 0.077 0.000 0.879 177 D CB 1.135 41.901 40.800 -0.056 0.000 1.195 177 D HN 0.219 nan 8.370 nan 0.000 0.443 178 S N 1.239 116.980 115.700 0.068 0.000 2.552 178 S HA 0.375 4.845 4.470 -0.000 0.000 0.314 178 S C -0.722 173.930 174.600 0.086 0.000 1.099 178 S CA -0.731 57.482 58.200 0.022 0.000 1.070 178 S CB 0.787 64.099 63.200 0.185 0.000 0.998 178 S HN 0.365 nan 8.310 nan 0.000 0.474 179 H N 1.288 120.359 119.070 0.001 0.000 2.495 179 H HA 0.540 5.096 4.556 -0.000 0.000 0.348 179 H C -1.293 173.831 175.328 -0.341 0.000 1.113 179 H CA -0.817 55.262 56.048 0.052 0.000 1.195 179 H CB 1.290 31.321 29.762 0.449 0.000 1.521 179 H HN 0.426 nan 8.280 nan 0.000 0.509 180 F N 0.765 120.627 119.950 -0.146 0.000 2.520 180 F HA 0.115 4.642 4.527 -0.000 0.000 0.322 180 F C 0.184 175.788 175.800 -0.326 0.000 1.103 180 F CA -1.024 56.766 58.000 -0.349 0.000 0.926 180 F CB 1.426 40.008 39.000 -0.697 0.000 1.154 180 F HN 0.512 nan 8.300 nan 0.000 0.453 181 D N 1.915 122.017 120.400 -0.496 0.000 2.339 181 D HA 0.015 4.655 4.640 -0.000 0.000 0.256 181 D C 0.376 176.745 176.300 0.115 0.000 1.214 181 D CA 0.321 53.942 54.000 -0.633 0.000 0.877 181 D CB 0.667 40.829 40.800 -1.065 0.000 1.111 181 D HN 0.421 nan 8.370 nan 0.000 0.478 182 D N 2.397 122.905 120.400 0.181 0.000 2.319 182 D HA -0.024 4.616 4.640 -0.000 0.000 0.230 182 D C 0.198 176.540 176.300 0.070 0.000 1.094 182 D CA 0.117 54.281 54.000 0.274 0.000 0.856 182 D CB 0.325 41.289 40.800 0.274 0.000 0.915 182 D HN 0.422 nan 8.370 nan 0.000 0.517 183 D N 0.176 120.543 120.400 -0.056 0.000 2.340 183 D HA -0.005 4.635 4.640 -0.000 0.000 0.220 183 D C 0.383 176.595 176.300 -0.147 0.000 1.039 183 D CA 0.327 54.277 54.000 -0.082 0.000 0.866 183 D CB 0.638 41.360 40.800 -0.131 0.000 0.913 183 D HN 0.263 nan 8.370 nan 0.000 0.523 184 E N 0.543 120.602 120.200 -0.235 0.000 2.250 184 E HA 0.265 4.615 4.350 -0.000 0.000 0.269 184 E C -0.213 176.092 176.600 -0.491 0.000 1.018 184 E CA -0.938 55.209 56.400 -0.421 0.000 0.873 184 E CB 1.996 31.256 29.700 -0.733 0.000 1.134 184 E HN -0.045 nan 8.360 nan 0.000 0.403 185 L N 2.148 123.077 121.223 -0.490 0.000 2.262 185 L HA 0.303 4.643 4.340 -0.000 0.000 0.288 185 L C -1.376 175.243 176.870 -0.417 0.000 1.035 185 L CA -0.288 54.339 54.840 -0.355 0.000 0.820 185 L CB 0.174 42.078 42.059 -0.257 0.000 1.204 185 L HN 0.375 nan 8.230 nan 0.000 0.424 186 W N 5.148 126.414 121.300 -0.056 0.000 2.316 186 W HA 0.611 5.271 4.660 -0.000 0.000 0.311 186 W C 0.495 176.968 176.519 -0.076 0.000 1.217 186 W CA -0.053 57.261 57.345 -0.051 0.000 1.199 186 W CB 1.403 30.835 29.460 -0.047 0.000 1.202 186 W HN 0.728 nan 8.180 nan 0.000 0.528 187 S N 1.064 116.869 115.700 0.175 0.000 2.819 187 S HA 0.566 5.036 4.470 -0.000 0.000 0.299 187 S C -0.733 173.923 174.600 0.093 0.000 1.192 187 S CA -1.015 57.225 58.200 0.067 0.000 0.847 187 S CB 1.024 64.206 63.200 -0.030 0.000 1.224 187 S HN 0.405 nan 8.310 nan 0.000 0.537 188 L N 1.377 122.631 121.223 0.051 0.000 2.912 188 L HA 0.541 4.881 4.340 -0.000 0.000 0.240 188 L C 0.840 177.763 176.870 0.088 0.000 1.262 188 L CA 0.214 55.112 54.840 0.096 0.000 1.058 188 L CB -0.172 41.928 42.059 0.068 0.000 1.383 188 L HN 1.180 nan 8.230 nan 0.000 0.512 189 G N -0.473 108.306 108.800 -0.035 0.000 3.313 189 G HA2 0.027 3.987 3.960 -0.000 0.000 0.563 189 G HA3 0.027 3.987 3.960 -0.000 0.000 0.563 189 G C 0.828 175.481 174.900 -0.410 0.000 1.037 189 G CA -0.129 44.731 45.100 -0.400 0.000 0.848 189 G HN 0.620 nan 8.290 nan 0.000 0.416 190 G N 0.210 108.928 108.800 -0.137 0.000 4.475 190 G HA2 0.016 3.976 3.960 -0.000 0.000 0.240 190 G HA3 0.016 3.976 3.960 -0.000 0.000 0.240 190 G C 1.333 176.149 174.900 -0.140 0.000 1.662 190 G CA 2.535 47.566 45.100 -0.114 0.000 1.658 190 G HN 2.587 nan 8.290 nan 0.000 0.824 191 V N -0.669 119.138 119.914 -0.178 0.000 2.863 191 V HA 0.653 4.772 4.120 -0.000 0.000 0.259 191 V C 0.014 175.938 176.094 -0.284 0.000 1.683 191 V CA 1.041 63.206 62.300 -0.225 0.000 0.892 191 V CB 1.211 32.925 31.823 -0.181 0.000 1.222 191 V HN 2.697 nan 8.190 nan 0.000 0.469 192 G N 5.070 113.612 108.800 -0.430 0.000 2.340 192 G HA2 0.320 4.280 3.960 -0.000 0.000 0.282 192 G HA3 0.320 4.280 3.960 -0.000 0.000 0.282 192 G C -2.145 172.350 174.900 -0.674 0.000 1.312 192 G CA -0.235 44.541 45.100 -0.541 0.000 0.942 192 G HN 1.171 nan 8.290 nan 0.000 0.495 193 Y N 0.106 120.201 120.300 -0.342 0.000 2.393 193 Y HA 0.706 5.256 4.550 -0.000 0.000 0.341 193 Y C 0.811 176.735 175.900 0.040 0.000 0.988 193 Y CA -0.451 57.451 58.100 -0.331 0.000 1.078 193 Y CB 2.340 40.364 38.460 -0.727 0.000 1.203 193 Y HN 0.614 nan 8.280 nan 0.000 0.453 194 S N 3.342 119.266 115.700 0.374 0.000 2.443 194 S HA 0.031 4.501 4.470 -0.000 0.000 0.284 194 S C 1.115 175.943 174.600 0.380 0.000 1.206 194 S CA -0.548 57.879 58.200 0.378 0.000 1.074 194 S CB -0.006 63.465 63.200 0.451 0.000 0.963 194 S HN 0.721 nan 8.310 nan 0.000 0.501 195 L N 6.938 128.334 121.223 0.288 0.000 2.127 195 L HA 0.042 4.382 4.340 -0.000 0.000 0.211 195 L C 1.659 178.446 176.870 -0.137 0.000 1.089 195 L CA 1.896 56.694 54.840 -0.070 0.000 0.757 195 L CB -1.012 40.833 42.059 -0.357 0.000 0.899 195 L HN 0.861 nan 8.230 nan 0.000 0.434 196 F N -1.063 118.803 119.950 -0.139 0.000 2.186 196 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 196 F C 1.925 177.631 175.800 -0.156 0.000 1.090 196 F CA 1.374 59.275 58.000 -0.165 0.000 1.307 196 F CB -0.389 38.544 39.000 -0.112 0.000 1.019 196 F HN 0.091 nan 8.300 nan 0.000 0.489 197 L N -0.123 120.878 121.223 -0.371 0.000 2.044 197 L HA -0.099 4.240 4.340 -0.000 0.000 0.205 197 L C 2.490 179.236 176.870 -0.205 0.000 1.075 197 L CA 1.344 55.915 54.840 -0.448 0.000 0.747 197 L CB -1.146 40.891 42.059 -0.038 0.000 0.903 197 L HN 0.033 nan 8.230 nan 0.000 0.435 198 V N -0.469 119.474 119.914 0.049 0.000 2.490 198 V HA -0.243 3.877 4.120 -0.000 0.000 0.250 198 V C 2.645 178.762 176.094 0.038 0.000 1.061 198 V CA 1.421 63.793 62.300 0.121 0.000 1.064 198 V CB -1.203 30.794 31.823 0.290 0.000 0.670 198 V HN 0.485 nan 8.190 nan 0.000 0.461 199 A N 0.118 122.879 122.820 -0.098 0.000 1.898 199 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 199 A C 2.438 179.580 177.584 -0.735 0.000 1.181 199 A CA 1.740 53.537 52.037 -0.399 0.000 0.620 199 A CB -0.703 18.071 19.000 -0.375 0.000 0.819 199 A HN 0.542 nan 8.150 nan 0.000 0.442 200 A N -0.832 121.700 122.820 -0.480 0.000 1.940 200 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 200 A C 1.999 179.604 177.584 0.036 0.000 1.176 200 A CA 2.149 54.003 52.037 -0.305 0.000 0.631 200 A CB -0.829 17.780 19.000 -0.652 0.000 0.814 200 A HN 0.796 nan 8.150 nan 0.000 0.446 201 H N -0.323 118.679 119.070 -0.113 0.000 2.363 201 H HA -0.046 4.510 4.556 -0.000 0.000 0.301 201 H C 1.907 177.269 175.328 0.057 0.000 1.074 201 H CA 1.705 57.774 56.048 0.035 0.000 1.354 201 H CB 0.104 29.878 29.762 0.020 0.000 1.397 201 H HN 0.380 nan 8.280 nan 0.000 0.516 202 E N 0.146 120.337 120.200 -0.015 0.000 2.106 202 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 202 E C 1.895 178.542 176.600 0.077 0.000 0.984 202 E CA 0.542 56.932 56.400 -0.018 0.000 0.806 202 E CB -0.348 29.217 29.700 -0.225 0.000 0.750 202 E HN 0.515 nan 8.360 nan 0.000 0.458 203 F N 0.857 120.817 119.950 0.017 0.000 2.365 203 F HA 0.043 4.570 4.527 -0.000 0.000 0.300 203 F C 2.363 178.067 175.800 -0.161 0.000 1.090 203 F CA 0.753 58.729 58.000 -0.039 0.000 1.408 203 F CB -1.279 37.649 39.000 -0.119 0.000 1.060 203 F HN 0.051 nan 8.300 nan 0.000 0.534 204 G N -1.117 107.664 108.800 -0.032 0.000 2.421 204 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 204 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 204 G C 1.643 176.323 174.900 -0.366 0.000 1.143 204 G CA 0.482 45.286 45.100 -0.494 0.000 0.784 204 G HN 0.320 nan 8.290 nan 0.000 0.541 205 H N 0.844 119.809 119.070 -0.174 0.000 2.326 205 H HA 0.049 4.605 4.556 -0.000 0.000 0.301 205 H C 2.960 178.247 175.328 -0.068 0.000 1.081 205 H CA 1.225 57.175 56.048 -0.163 0.000 1.334 205 H CB -0.470 29.175 29.762 -0.195 0.000 1.385 205 H HN 0.352 nan 8.280 nan 0.000 0.504 206 A N 0.454 123.377 122.820 0.171 0.000 2.131 206 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 206 A C 2.171 179.948 177.584 0.322 0.000 1.158 206 A CA 1.470 53.655 52.037 0.247 0.000 0.665 206 A CB -0.331 18.855 19.000 0.310 0.000 0.795 206 A HN 0.192 nan 8.150 nan 0.000 0.460 207 M N -2.231 117.477 119.600 0.179 0.000 2.510 207 M HA 0.236 4.716 4.480 -0.000 0.000 0.256 207 M C 1.358 177.743 176.300 0.142 0.000 1.132 207 M CA 0.731 56.181 55.300 0.251 0.000 1.105 207 M CB 0.335 32.970 32.600 0.059 0.000 1.375 207 M HN 0.704 nan 8.290 nan 0.000 0.477 208 G N -0.404 108.389 108.800 -0.011 0.000 2.173 208 G HA2 -0.108 3.851 3.960 -0.000 0.000 0.142 208 G HA3 -0.108 3.851 3.960 -0.000 0.000 0.142 208 G C -0.164 174.672 174.900 -0.107 0.000 1.019 208 G CA -0.566 44.486 45.100 -0.080 0.000 0.699 208 G HN 0.311 nan 8.290 nan 0.000 0.495 209 L N 0.849 121.978 121.223 -0.155 0.000 2.357 209 L HA 0.668 5.008 4.340 -0.000 0.000 0.273 209 L C 0.523 177.271 176.870 -0.203 0.000 1.080 209 L CA -0.846 53.878 54.840 -0.192 0.000 0.803 209 L CB 1.069 42.966 42.059 -0.271 0.000 1.174 209 L HN 0.026 nan 8.230 nan 0.000 0.443 210 E N -0.093 120.021 120.200 -0.143 0.000 2.518 210 E HA 0.369 4.719 4.350 -0.000 0.000 0.248 210 E C -0.772 175.784 176.600 -0.074 0.000 1.028 210 E CA -0.733 55.596 56.400 -0.118 0.000 0.922 210 E CB 0.667 30.329 29.700 -0.063 0.000 1.299 210 E HN 0.441 nan 8.360 nan 0.000 0.457 211 H N -0.471 118.620 119.070 0.035 0.000 2.607 211 H HA 0.230 4.785 4.556 -0.000 0.000 0.367 211 H C 0.051 175.400 175.328 0.036 0.000 1.181 211 H CA -0.023 56.056 56.048 0.053 0.000 1.402 211 H CB 1.043 30.865 29.762 0.099 0.000 1.474 211 H HN 0.115 nan 8.280 nan 0.000 0.596 212 S N 0.575 116.391 115.700 0.194 0.000 2.503 212 S HA 0.067 4.537 4.470 -0.000 0.000 0.301 212 S C 0.642 175.287 174.600 0.075 0.000 1.087 212 S CA -0.961 57.303 58.200 0.107 0.000 1.042 212 S CB 1.516 64.773 63.200 0.095 0.000 1.043 212 S HN 0.621 nan 8.310 nan 0.000 0.489 213 Q N 1.477 121.310 119.800 0.055 0.000 2.378 213 Q HA 0.053 4.393 4.340 -0.000 0.000 0.205 213 Q C -0.143 175.872 176.000 0.026 0.000 0.954 213 Q CA 0.402 56.227 55.803 0.036 0.000 0.901 213 Q CB -0.371 28.386 28.738 0.030 0.000 0.981 213 Q HN 0.677 nan 8.270 nan 0.000 0.483 214 D N 1.732 122.151 120.400 0.031 0.000 2.358 214 D HA 0.035 4.675 4.640 -0.000 0.000 0.258 214 D C -1.689 174.622 176.300 0.018 0.000 1.223 214 D CA -1.843 52.172 54.000 0.024 0.000 0.886 214 D CB 1.487 42.305 40.800 0.030 0.000 1.120 214 D HN -0.094 nan 8.370 nan 0.000 0.482 215 P HA -0.031 nan 4.420 nan 0.000 0.218 215 P C 1.076 178.373 177.300 -0.006 0.000 1.148 215 P CA 0.831 63.929 63.100 -0.004 0.000 0.822 215 P CB 0.305 32.001 31.700 -0.007 0.000 0.784 216 G N -1.276 107.522 108.800 -0.003 0.000 2.985 216 G HA2 0.261 4.221 3.960 -0.000 0.000 0.209 216 G HA3 0.261 4.221 3.960 -0.000 0.000 0.209 216 G C 0.514 175.420 174.900 0.009 0.000 1.165 216 G CA 0.211 45.306 45.100 -0.008 0.000 0.776 216 G HN 0.397 nan 8.290 nan 0.000 0.541 217 A N -0.028 122.811 122.820 0.032 0.000 2.351 217 A HA 0.521 4.841 4.320 -0.000 0.000 0.257 217 A C 1.314 178.964 177.584 0.110 0.000 1.087 217 A CA -0.514 51.565 52.037 0.071 0.000 0.798 217 A CB 0.729 19.780 19.000 0.085 0.000 1.033 217 A HN 0.311 nan 8.150 nan 0.000 0.488 218 L N 1.601 122.927 121.223 0.171 0.000 2.131 218 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 218 L C 1.688 178.756 176.870 0.330 0.000 1.092 218 L CA 1.786 56.768 54.840 0.237 0.000 0.759 218 L CB -0.300 41.928 42.059 0.283 0.000 0.903 218 L HN 0.660 nan 8.230 nan 0.000 0.435 219 M N 0.109 119.881 119.600 0.285 0.000 2.628 219 M HA 0.237 4.717 4.480 -0.000 0.000 0.232 219 M C 0.932 177.409 176.300 0.295 0.000 1.128 219 M CA 0.128 55.609 55.300 0.301 0.000 1.040 219 M CB -1.785 30.908 32.600 0.155 0.000 1.608 219 M HN 0.281 nan 8.290 nan 0.000 0.507 220 A N 1.549 124.460 122.820 0.152 0.000 2.466 220 A HA 0.269 4.589 4.320 -0.000 0.000 0.238 220 A C -1.250 176.255 177.584 -0.133 0.000 1.074 220 A CA -0.771 51.269 52.037 0.004 0.000 0.774 220 A CB -0.321 18.670 19.000 -0.014 0.000 1.015 220 A HN 0.210 nan 8.150 nan 0.000 0.498 221 P HA 0.024 nan 4.420 nan 0.000 0.229 221 P C 0.033 177.200 177.300 -0.221 0.000 1.160 221 P CA 0.656 63.482 63.100 -0.457 0.000 0.777 221 P CB 0.073 31.523 31.700 -0.415 0.000 0.814 222 I N -1.082 119.399 120.570 -0.148 0.000 2.488 222 I HA 0.189 4.359 4.170 -0.000 0.000 0.299 222 I C 0.513 176.588 176.117 -0.071 0.000 0.984 222 I CA -1.648 59.602 61.300 -0.083 0.000 1.250 222 I CB 0.270 38.242 38.000 -0.047 0.000 1.389 222 I HN -0.056 nan 8.210 nan 0.000 0.488 228 Y N 3.344 123.380 120.300 -0.439 0.000 2.304 228 Y HA 0.613 5.162 4.550 -0.000 0.000 0.328 228 Y C 0.346 176.190 175.900 -0.094 0.000 1.123 228 Y CA -0.099 57.859 58.100 -0.237 0.000 1.218 228 Y CB 0.939 39.391 38.460 -0.014 0.000 1.207 228 Y HN 0.767 nan 8.280 nan 0.000 0.495 229 T N 3.308 117.286 114.554 -0.960 0.000 2.952 229 T HA 0.277 4.627 4.350 -0.000 0.000 0.305 229 T C 0.264 174.456 174.700 -0.845 0.000 1.064 229 T CA -1.108 60.592 62.100 -0.666 0.000 1.008 229 T CB 1.924 70.641 68.868 -0.252 0.000 1.078 229 T HN 0.791 nan 8.240 nan 0.000 0.459 230 K N 1.550 121.643 120.400 -0.511 0.000 2.062 230 K HA 0.048 4.368 4.320 -0.000 0.000 0.205 230 K C 0.163 176.731 176.600 -0.052 0.000 1.051 230 K CA 0.665 56.826 56.287 -0.209 0.000 0.941 230 K CB 0.102 32.595 32.500 -0.011 0.000 0.719 230 K HN 0.544 nan 8.250 nan 0.000 0.440 231 N N 1.213 119.886 118.700 -0.045 0.000 2.699 231 N HA 0.047 4.786 4.740 -0.000 0.000 0.232 231 N C -1.187 174.340 175.510 0.029 0.000 1.027 231 N CA -0.249 52.807 53.050 0.010 0.000 0.920 231 N CB 0.496 38.974 38.487 -0.015 0.000 1.148 231 N HN 0.045 nan 8.380 nan 0.000 0.509 232 F N 2.202 122.137 119.950 -0.024 0.000 2.471 232 F HA 0.324 4.851 4.527 -0.000 0.000 0.353 232 F C 0.364 176.158 175.800 -0.011 0.000 1.113 232 F CA -0.013 57.977 58.000 -0.017 0.000 1.262 232 F CB 0.651 39.688 39.000 0.061 0.000 1.146 232 F HN 0.222 nan 8.300 nan 0.000 0.578 233 R N 5.472 125.177 120.500 -1.324 0.000 2.561 233 R HA 0.364 4.704 4.340 -0.000 0.000 0.266 233 R C -1.651 173.982 176.300 -1.111 0.000 1.091 233 R CA -0.942 54.582 56.100 -0.961 0.000 0.927 233 R CB 1.611 31.661 30.300 -0.417 0.000 1.240 233 R HN 0.717 nan 8.270 nan 0.000 0.449 234 L N 2.734 123.535 121.223 -0.703 0.000 2.416 234 L HA 0.189 4.529 4.340 -0.000 0.000 0.272 234 L C 0.711 177.459 176.870 -0.203 0.000 1.161 234 L CA 0.163 54.782 54.840 -0.367 0.000 0.845 234 L CB 1.278 43.228 42.059 -0.182 0.000 1.119 234 L HN 0.746 nan 8.230 nan 0.000 0.464 235 S N 2.436 118.071 115.700 -0.107 0.000 2.632 235 S HA 0.134 4.604 4.470 -0.000 0.000 0.267 235 S C 0.727 175.323 174.600 -0.005 0.000 1.276 235 S CA -0.788 57.380 58.200 -0.053 0.000 0.998 235 S CB 1.508 64.697 63.200 -0.018 0.000 0.953 235 S HN 0.582 nan 8.310 nan 0.000 0.547 236 Q N 0.986 120.785 119.800 -0.001 0.000 2.135 236 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 236 Q C 1.633 177.660 176.000 0.045 0.000 0.981 236 Q CA 2.128 57.943 55.803 0.020 0.000 0.856 236 Q CB -0.884 27.861 28.738 0.012 0.000 0.902 236 Q HN 0.983 nan 8.270 nan 0.000 0.425 237 D N 0.631 121.058 120.400 0.045 0.000 2.123 237 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 237 D C 1.239 177.597 176.300 0.097 0.000 0.992 237 D CA 1.369 55.405 54.000 0.061 0.000 0.833 237 D CB 0.136 40.969 40.800 0.054 0.000 0.954 237 D HN 0.165 nan 8.370 nan 0.000 0.455 238 D N -0.270 120.207 120.400 0.128 0.000 2.123 238 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 238 D C 2.343 178.800 176.300 0.262 0.000 0.976 238 D CA 0.592 54.728 54.000 0.227 0.000 0.831 238 D CB -0.158 40.804 40.800 0.270 0.000 0.974 238 D HN 0.386 nan 8.370 nan 0.000 0.469 239 I N 1.200 121.881 120.570 0.186 0.000 2.226 239 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 239 I C 2.548 178.755 176.117 0.150 0.000 1.100 239 I CA 1.036 62.444 61.300 0.180 0.000 1.374 239 I CB -0.248 37.816 38.000 0.108 0.000 1.057 239 I HN -0.058 nan 8.210 nan 0.000 0.413 240 K N 1.282 121.746 120.400 0.108 0.000 2.147 240 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 240 K C 2.071 178.715 176.600 0.073 0.000 1.049 240 K CA 1.576 57.909 56.287 0.077 0.000 0.936 240 K CB -0.237 32.296 32.500 0.056 0.000 0.722 240 K HN 0.379 nan 8.250 nan 0.000 0.446 241 G N 0.955 109.807 108.800 0.087 0.000 2.396 241 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.214 241 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.214 241 G C 1.363 176.297 174.900 0.056 0.000 1.166 241 G CA 0.412 45.546 45.100 0.057 0.000 0.793 241 G HN 0.294 nan 8.290 nan 0.000 0.533 242 I N 0.490 121.134 120.570 0.122 0.000 2.439 242 I HA -0.012 4.158 4.170 -0.000 0.000 0.251 242 I C 2.666 178.893 176.117 0.183 0.000 1.139 242 I CA 1.029 62.418 61.300 0.150 0.000 1.438 242 I CB -0.048 38.095 38.000 0.238 0.000 1.085 242 I HN 0.190 nan 8.210 nan 0.000 0.427 243 Q N -0.451 119.442 119.800 0.156 0.000 2.311 243 Q HA -0.204 4.136 4.340 -0.000 0.000 0.203 243 Q C 1.909 177.947 176.000 0.063 0.000 0.954 243 Q CA 1.048 56.930 55.803 0.131 0.000 0.885 243 Q CB -0.017 28.789 28.738 0.114 0.000 0.963 243 Q HN 0.422 nan 8.270 nan 0.000 0.471 244 E N 1.157 121.374 120.200 0.029 0.000 2.110 244 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 244 E C 1.606 178.157 176.600 -0.082 0.000 0.988 244 E CA 1.009 57.399 56.400 -0.017 0.000 0.804 244 E CB -0.040 29.648 29.700 -0.021 0.000 0.745 244 E HN 0.293 nan 8.360 nan 0.000 0.458 245 L N -1.239 119.896 121.223 -0.146 0.000 2.162 245 L HA -0.040 4.300 4.340 -0.000 0.000 0.205 245 L C 1.194 177.710 176.870 -0.589 0.000 1.086 245 L CA 0.805 55.404 54.840 -0.403 0.000 0.778 245 L CB -0.004 41.716 42.059 -0.566 0.000 0.928 245 L HN 0.198 nan 8.230 nan 0.000 0.446 246 Y N -0.860 119.459 120.300 0.031 0.000 2.527 246 Y HA 0.460 5.010 4.550 -0.000 0.000 0.247 246 Y C 1.125 177.047 175.900 0.038 0.000 1.138 246 Y CA 0.043 58.166 58.100 0.039 0.000 1.228 246 Y CB 0.478 38.970 38.460 0.054 0.000 1.252 246 Y HN 0.115 nan 8.280 nan 0.000 0.531 247 G N 0.922 109.799 108.800 0.128 0.000 2.728 247 G HA2 0.121 4.081 3.960 -0.000 0.000 0.294 247 G HA3 0.121 4.081 3.960 -0.000 0.000 0.294 247 G C -0.319 174.652 174.900 0.118 0.000 1.342 247 G CA -0.711 44.449 45.100 0.099 0.000 0.866 247 G HN 0.550 nan 8.290 nan 0.000 0.534 248 A N -0.499 122.374 122.820 0.089 0.000 2.242 248 A HA 0.881 5.201 4.320 -0.000 0.000 0.304 248 A C 1.051 178.685 177.584 0.083 0.000 1.100 248 A CA 1.056 53.147 52.037 0.089 0.000 0.860 248 A CB 1.052 20.093 19.000 0.067 0.000 1.168 248 A HN 2.367 nan 8.150 nan 0.000 0.503 249 S N 0.459 116.207 115.700 0.081 0.000 2.531 249 S HA 0.447 4.917 4.470 -0.000 0.000 0.279 249 S C -1.740 172.890 174.600 0.050 0.000 1.305 249 S CA -1.083 57.159 58.200 0.069 0.000 1.058 249 S CB -0.508 62.736 63.200 0.074 0.000 0.899 249 S HN 0.523 nan 8.310 nan 0.000 0.493 250 P HA 0.000 nan 4.420 nan 0.000 0.216 250 P CA 0.000 63.118 63.100 0.030 0.000 0.800 250 P CB 0.000 31.713 31.700 0.022 0.000 0.726