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 1pu9_1_A DATA FIRST_RESID 48 DATA SEQUENCE LLDFDILTND GTHRNMKLLI DLKNIFSRQL PKMPKEYIVK LVFDRHHESM DATA SEQUENCE VILKNKQKVI GGICFRQYKP QRFAEVAFLA VTANEQVRGY GTRLMNKFKD DATA SEQUENCE HMQKQNIEYL LTYADNFAIG YFKKQGFTKE HRMPQEKWKG YIKDYDGGTL DATA SEQUENCE MECYIHPYVD YGR 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 48 L HA 0.000 nan 4.340 nan 0.000 0.249 48 L C 0.000 176.830 176.870 -0.067 0.000 1.165 48 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 48 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 49 L N 4.625 125.778 121.223 -0.116 0.000 4.059 49 L HA -0.122 4.221 4.340 0.006 0.000 0.493 49 L C -0.672 176.077 176.870 -0.201 0.000 1.078 49 L CA 1.687 56.392 54.840 -0.225 0.000 0.633 49 L CB -0.642 41.305 42.059 -0.186 0.000 0.912 49 L HN 0.715 nan 8.230 nan 0.000 0.936 50 D N 4.548 124.745 120.400 -0.338 0.000 2.857 50 D HA 0.370 5.014 4.640 0.006 0.000 0.227 50 D C -0.932 175.143 176.300 -0.376 0.000 1.192 50 D CA -0.218 53.663 54.000 -0.198 0.000 0.857 50 D CB 1.489 42.235 40.800 -0.089 0.000 1.645 50 D HN 0.123 nan 8.370 nan 0.000 0.482 51 F N 1.715 121.662 119.950 -0.005 0.000 2.307 51 F HA 0.265 4.795 4.527 0.004 0.000 0.369 51 F C 0.292 176.093 175.800 0.002 0.000 1.076 51 F CA -0.712 57.290 58.000 0.003 0.000 1.149 51 F CB 0.949 39.968 39.000 0.032 0.000 1.410 51 F HN -0.119 nan 8.300 nan 0.000 0.481 52 D N 2.641 123.097 120.400 0.094 0.000 2.228 52 D HA 0.366 5.010 4.640 0.006 0.000 0.247 52 D C 0.022 176.351 176.300 0.048 0.000 0.995 52 D CA -0.366 53.670 54.000 0.060 0.000 0.903 52 D CB 2.521 43.335 40.800 0.022 0.000 1.205 52 D HN 0.107 nan 8.370 nan 0.000 0.459 53 I N 2.039 122.625 120.570 0.028 0.000 2.322 53 I HA 0.060 4.234 4.170 0.006 0.000 0.292 53 I C 0.087 176.218 176.117 0.024 0.000 1.060 53 I CA -0.511 60.809 61.300 0.034 0.000 1.309 53 I CB 0.081 38.092 38.000 0.018 0.000 1.415 53 I HN 0.128 nan 8.210 nan 0.000 0.492 54 L N 7.703 128.932 121.223 0.010 0.000 2.315 54 L HA 0.233 4.576 4.340 0.006 0.000 0.283 54 L C 0.453 177.301 176.870 -0.036 0.000 1.089 54 L CA 0.493 55.320 54.840 -0.022 0.000 0.833 54 L CB 0.600 42.629 42.059 -0.050 0.000 1.170 54 L HN 0.520 nan 8.230 nan 0.000 0.442 55 T N 3.560 118.101 114.554 -0.022 0.000 2.799 55 T HA 0.157 4.510 4.350 0.006 0.000 0.286 55 T C 0.384 175.069 174.700 -0.025 0.000 0.973 55 T CA -0.356 61.731 62.100 -0.021 0.000 1.035 55 T CB 0.552 69.419 68.868 -0.001 0.000 0.932 55 T HN 0.462 nan 8.240 nan 0.000 0.469 56 N N 2.922 121.604 118.700 -0.030 0.000 3.124 56 N HA 0.048 4.792 4.740 0.006 0.000 0.284 56 N C 0.313 175.830 175.510 0.013 0.000 1.209 56 N CA -0.717 52.332 53.050 -0.002 0.000 1.149 56 N CB 0.079 38.566 38.487 -0.000 0.000 1.434 56 N HN 0.547 nan 8.380 nan 0.000 0.529 57 D N 0.931 121.336 120.400 0.008 0.000 2.342 57 D HA 0.165 4.808 4.640 0.006 0.000 0.221 57 D C 1.142 177.438 176.300 -0.007 0.000 1.101 57 D CA 0.015 54.015 54.000 0.001 0.000 0.837 57 D CB -0.516 40.284 40.800 0.000 0.000 0.938 57 D HN 0.378 nan 8.370 nan 0.000 0.508 58 G N 0.559 109.357 108.800 -0.004 0.000 2.153 58 G HA2 -0.275 3.688 3.960 0.006 0.000 0.252 58 G HA3 -0.275 3.688 3.960 0.006 0.000 0.252 58 G C 0.432 175.279 174.900 -0.089 0.000 0.994 58 G CA 0.693 45.770 45.100 -0.038 0.000 0.698 58 G HN 0.784 nan 8.290 nan 0.000 0.521 59 T N -3.210 111.309 114.554 -0.059 0.000 2.922 59 T HA 0.596 4.950 4.350 0.006 0.000 0.285 59 T C 1.302 175.965 174.700 -0.061 0.000 1.005 59 T CA -0.010 62.048 62.100 -0.071 0.000 1.061 59 T CB 1.318 70.183 68.868 -0.004 0.000 1.007 59 T HN 0.215 nan 8.240 nan 0.000 0.502 60 H N 1.156 120.232 119.070 0.011 0.000 2.319 60 H HA -0.085 4.474 4.556 0.005 0.000 0.299 60 H C 2.411 177.745 175.328 0.009 0.000 1.092 60 H CA 2.097 58.150 56.048 0.008 0.000 1.302 60 H CB -0.022 29.741 29.762 0.001 0.000 1.373 60 H HN 0.690 nan 8.280 nan 0.000 0.497 61 R N 0.995 121.575 120.500 0.135 0.000 2.082 61 R HA -0.132 4.211 4.340 0.006 0.000 0.234 61 R C 2.002 178.328 176.300 0.043 0.000 1.136 61 R CA 1.921 58.062 56.100 0.069 0.000 0.935 61 R CB -0.149 30.178 30.300 0.046 0.000 0.842 61 R HN 0.421 nan 8.270 nan 0.000 0.430 62 N N -0.508 118.212 118.700 0.033 0.000 2.166 62 N HA -0.140 4.604 4.740 0.006 0.000 0.186 62 N C 1.646 177.178 175.510 0.036 0.000 1.019 62 N CA 1.156 54.217 53.050 0.018 0.000 0.856 62 N CB -0.045 38.447 38.487 0.009 0.000 0.993 62 N HN 0.223 nan 8.380 nan 0.000 0.426 63 M N 1.096 120.737 119.600 0.068 0.000 2.374 63 M HA -0.059 4.424 4.480 0.006 0.000 0.264 63 M C 1.981 178.358 176.300 0.129 0.000 1.067 63 M CA 1.082 56.462 55.300 0.133 0.000 1.103 63 M CB -0.714 31.946 32.600 0.099 0.000 1.402 63 M HN 0.125 nan 8.290 nan 0.000 0.444 64 K N 0.707 121.154 120.400 0.079 0.000 2.076 64 K HA -0.019 4.305 4.320 0.006 0.000 0.204 64 K C 1.920 178.536 176.600 0.026 0.000 1.051 64 K CA 0.680 57.000 56.287 0.055 0.000 0.949 64 K CB 0.100 32.624 32.500 0.040 0.000 0.726 64 K HN 0.264 nan 8.250 nan 0.000 0.443 65 L N 1.054 122.280 121.223 0.004 0.000 2.093 65 L HA -0.170 4.173 4.340 0.006 0.000 0.208 65 L C 2.334 179.161 176.870 -0.071 0.000 1.085 65 L CA 0.444 55.260 54.840 -0.040 0.000 0.755 65 L CB -0.380 41.651 42.059 -0.046 0.000 0.904 65 L HN 0.230 nan 8.230 nan 0.000 0.435 66 L N -0.180 121.011 121.223 -0.053 0.000 2.093 66 L HA -0.154 4.190 4.340 0.006 0.000 0.208 66 L C 2.432 179.277 176.870 -0.042 0.000 1.085 66 L CA 1.791 56.536 54.840 -0.158 0.000 0.755 66 L CB -0.752 41.120 42.059 -0.313 0.000 0.904 66 L HN 0.222 nan 8.230 nan 0.000 0.435 67 I N -0.420 120.249 120.570 0.166 0.000 2.252 67 I HA -0.280 3.894 4.170 0.006 0.000 0.245 67 I C 2.084 178.213 176.117 0.021 0.000 1.102 67 I CA 0.989 62.404 61.300 0.192 0.000 1.385 67 I CB -0.291 37.792 38.000 0.140 0.000 1.064 67 I HN 0.233 nan 8.210 nan 0.000 0.414 68 D N 0.851 121.231 120.400 -0.033 0.000 2.117 68 D HA -0.169 4.474 4.640 0.006 0.000 0.197 68 D C 2.221 178.419 176.300 -0.170 0.000 0.987 68 D CA 1.045 54.995 54.000 -0.082 0.000 0.829 68 D CB -0.252 40.501 40.800 -0.079 0.000 0.961 68 D HN 0.248 nan 8.370 nan 0.000 0.460 69 L N 0.942 122.015 121.223 -0.250 0.000 2.046 69 L HA -0.155 4.189 4.340 0.006 0.000 0.208 69 L C 2.283 178.749 176.870 -0.675 0.000 1.077 69 L CA 1.322 55.863 54.840 -0.499 0.000 0.747 69 L CB -0.211 41.544 42.059 -0.506 0.000 0.896 69 L HN -0.020 nan 8.230 nan 0.000 0.432 70 K N 0.703 120.894 120.400 -0.347 0.000 2.057 70 K HA -0.218 4.105 4.320 0.006 0.000 0.207 70 K C 1.536 178.083 176.600 -0.089 0.000 1.049 70 K CA 2.020 58.218 56.287 -0.148 0.000 0.931 70 K CB -0.368 32.176 32.500 0.073 0.000 0.714 70 K HN 0.520 nan 8.250 nan 0.000 0.440 71 N N 0.347 118.996 118.700 -0.085 0.000 2.244 71 N HA -0.064 4.680 4.740 0.006 0.000 0.183 71 N C 2.008 177.483 175.510 -0.057 0.000 1.016 71 N CA 0.899 53.920 53.050 -0.049 0.000 0.866 71 N CB -0.024 38.439 38.487 -0.040 0.000 0.980 71 N HN 0.170 nan 8.380 nan 0.000 0.430 72 I N 0.262 120.755 120.570 -0.127 0.000 2.252 72 I HA -0.242 3.932 4.170 0.006 0.000 0.245 72 I C 1.598 177.736 176.117 0.035 0.000 1.102 72 I CA 1.117 62.364 61.300 -0.088 0.000 1.385 72 I CB -0.285 37.613 38.000 -0.171 0.000 1.064 72 I HN 0.153 nan 8.210 nan 0.000 0.414 73 F N 1.104 121.006 119.950 -0.081 0.000 2.095 73 F HA -0.280 4.250 4.527 0.006 0.000 0.298 73 F C 2.972 178.692 175.800 -0.132 0.000 1.104 73 F CA 1.276 59.198 58.000 -0.130 0.000 1.232 73 F CB -0.397 38.431 39.000 -0.287 0.000 0.987 73 F HN 0.180 nan 8.300 nan 0.000 0.475 74 S N -0.130 115.615 115.700 0.075 0.000 2.423 74 S HA -0.133 4.341 4.470 0.006 0.000 0.231 74 S C 2.010 176.626 174.600 0.026 0.000 1.014 74 S CA 0.386 58.597 58.200 0.018 0.000 0.965 74 S CB -0.334 62.867 63.200 0.003 0.000 0.785 74 S HN 0.205 nan 8.310 nan 0.000 0.495 75 R N 1.011 121.529 120.500 0.030 0.000 2.090 75 R HA 0.158 4.501 4.340 0.006 0.000 0.228 75 R C 1.816 178.133 176.300 0.029 0.000 1.110 75 R CA 1.157 57.270 56.100 0.020 0.000 0.973 75 R CB -0.489 29.817 30.300 0.010 0.000 0.869 75 R HN 0.455 nan 8.270 nan 0.000 0.440 76 Q N -0.220 119.613 119.800 0.055 0.000 2.392 76 Q HA 0.162 4.505 4.340 0.006 0.000 0.203 76 Q C 0.137 176.176 176.000 0.065 0.000 0.917 76 Q CA 0.325 56.162 55.803 0.057 0.000 0.939 76 Q CB 0.690 29.481 28.738 0.088 0.000 1.063 76 Q HN 0.235 nan 8.270 nan 0.000 0.516 77 L N 2.030 123.290 121.223 0.061 0.000 2.551 77 L HA 0.223 4.567 4.340 0.006 0.000 0.248 77 L C -1.633 175.263 176.870 0.043 0.000 1.509 77 L CA -1.004 53.873 54.840 0.063 0.000 0.842 77 L CB 1.364 43.458 42.059 0.059 0.000 1.087 77 L HN -0.133 nan 8.230 nan 0.000 0.512 78 P HA -0.191 nan 4.420 nan 0.000 0.220 78 P C 0.954 178.269 177.300 0.025 0.000 1.144 78 P CA 1.261 64.376 63.100 0.025 0.000 0.800 78 P CB 0.345 32.055 31.700 0.017 0.000 0.772 79 K N -1.725 118.695 120.400 0.034 0.000 2.418 79 K HA 0.101 4.424 4.320 0.006 0.000 0.195 79 K C 0.949 177.563 176.600 0.025 0.000 1.035 79 K CA 0.180 56.482 56.287 0.025 0.000 1.003 79 K CB -0.064 32.452 32.500 0.027 0.000 0.793 79 K HN 0.155 nan 8.250 nan 0.000 0.494 80 M N 1.643 121.272 119.600 0.049 0.000 2.180 80 M HA 0.218 4.702 4.480 0.006 0.000 0.358 80 M C -2.419 173.924 176.300 0.072 0.000 1.233 80 M CA -3.054 52.296 55.300 0.083 0.000 1.114 80 M CB 0.370 33.041 32.600 0.119 0.000 1.594 80 M HN -0.240 nan 8.290 nan 0.000 0.467 81 P HA 0.135 nan 4.420 nan 0.000 0.271 81 P C 0.494 177.868 177.300 0.124 0.000 1.220 81 P CA -0.061 63.090 63.100 0.085 0.000 0.768 81 P CB 0.704 32.449 31.700 0.076 0.000 0.848 82 K N 3.616 124.057 120.400 0.068 0.000 2.097 82 K HA -0.197 4.126 4.320 0.006 0.000 0.206 82 K C 1.657 178.295 176.600 0.064 0.000 1.049 82 K CA 1.287 57.601 56.287 0.045 0.000 0.933 82 K CB 0.032 32.547 32.500 0.025 0.000 0.717 82 K HN 0.493 nan 8.250 nan 0.000 0.442 83 E N -0.000 120.252 120.200 0.087 0.000 2.268 83 E HA -0.228 4.126 4.350 0.006 0.000 0.195 83 E C 1.664 178.347 176.600 0.138 0.000 0.995 83 E CA 0.955 57.407 56.400 0.087 0.000 0.836 83 E CB -0.369 29.378 29.700 0.079 0.000 0.763 83 E HN 0.490 nan 8.360 nan 0.000 0.491 84 Y N 1.435 121.760 120.300 0.041 0.000 2.243 84 Y HA 0.044 4.598 4.550 0.006 0.000 0.293 84 Y C 2.231 178.194 175.900 0.105 0.000 1.124 84 Y CA 1.196 59.342 58.100 0.078 0.000 1.159 84 Y CB -0.231 38.279 38.460 0.084 0.000 1.008 84 Y HN -0.085 nan 8.280 nan 0.000 0.527 85 I N -1.073 119.466 120.570 -0.053 0.000 2.226 85 I HA -0.307 3.866 4.170 0.006 0.000 0.245 85 I C 2.231 178.299 176.117 -0.083 0.000 1.100 85 I CA 1.186 62.314 61.300 -0.286 0.000 1.374 85 I CB -0.539 37.225 38.000 -0.394 0.000 1.057 85 I HN 0.065 nan 8.210 nan 0.000 0.413 86 V N 0.901 120.833 119.914 0.031 0.000 2.287 86 V HA -0.302 3.822 4.120 0.006 0.000 0.248 86 V C 2.625 178.834 176.094 0.192 0.000 1.053 86 V CA 1.733 64.146 62.300 0.188 0.000 1.027 86 V CB -0.711 31.167 31.823 0.091 0.000 0.646 86 V HN 0.386 nan 8.190 nan 0.000 0.447 87 K N 0.183 120.605 120.400 0.038 0.000 2.032 87 K HA -0.150 4.173 4.320 0.006 0.000 0.209 87 K C 2.037 178.598 176.600 -0.065 0.000 1.048 87 K CA 1.818 58.108 56.287 0.004 0.000 0.927 87 K CB -0.550 31.940 32.500 -0.017 0.000 0.712 87 K HN 0.433 nan 8.250 nan 0.000 0.441 88 L N 0.299 121.393 121.223 -0.216 0.000 2.072 88 L HA -0.130 4.214 4.340 0.006 0.000 0.205 88 L C 2.545 179.189 176.870 -0.377 0.000 1.079 88 L CA 0.701 55.275 54.840 -0.444 0.000 0.752 88 L CB -0.531 41.205 42.059 -0.539 0.000 0.906 88 L HN -0.090 nan 8.230 nan 0.000 0.436 89 V N -0.414 119.429 119.914 -0.120 0.000 2.343 89 V HA -0.268 3.855 4.120 0.006 0.000 0.247 89 V C 1.808 177.693 176.094 -0.348 0.000 1.051 89 V CA 1.872 64.063 62.300 -0.182 0.000 1.036 89 V CB -0.537 31.152 31.823 -0.223 0.000 0.654 89 V HN 0.275 nan 8.190 nan 0.000 0.451 90 F N 0.220 120.145 119.950 -0.042 0.000 2.660 90 F HA 0.193 4.724 4.527 0.006 0.000 0.302 90 F C 1.102 176.880 175.800 -0.037 0.000 1.103 90 F CA -0.821 57.158 58.000 -0.034 0.000 1.340 90 F CB -0.287 38.691 39.000 -0.036 0.000 1.048 90 F HN 0.293 nan 8.300 nan 0.000 0.551 91 D N -0.217 120.225 120.400 0.070 0.000 2.377 91 D HA 0.022 4.665 4.640 0.006 0.000 0.245 91 D C 1.464 177.775 176.300 0.018 0.000 1.196 91 D CA -0.266 53.762 54.000 0.048 0.000 0.962 91 D CB 0.919 41.759 40.800 0.066 0.000 1.127 91 D HN -0.078 nan 8.370 nan 0.000 0.471 92 R N -0.704 119.744 120.500 -0.087 0.000 2.090 92 R HA -0.076 4.267 4.340 0.006 0.000 0.228 92 R C 2.018 178.248 176.300 -0.117 0.000 1.110 92 R CA 1.276 57.289 56.100 -0.144 0.000 0.973 92 R CB -0.639 29.509 30.300 -0.253 0.000 0.869 92 R HN 0.521 nan 8.270 nan 0.000 0.440 93 H N -1.254 117.835 119.070 0.032 0.000 2.524 93 H HA 0.038 4.597 4.556 0.005 0.000 0.282 93 H C 0.051 175.263 175.328 -0.194 0.000 1.016 93 H CA 0.693 56.697 56.048 -0.074 0.000 1.270 93 H CB -0.241 29.467 29.762 -0.090 0.000 1.394 93 H HN 0.228 nan 8.280 nan 0.000 0.568 94 H N 0.281 119.324 119.070 -0.045 0.000 2.483 94 H HA 0.366 4.926 4.556 0.005 0.000 0.338 94 H C 0.185 175.346 175.328 -0.278 0.000 1.152 94 H CA -0.343 55.605 56.048 -0.167 0.000 1.264 94 H CB 1.376 31.065 29.762 -0.121 0.000 1.510 94 H HN 0.174 nan 8.280 nan 0.000 0.530 95 E N 0.317 120.246 120.200 -0.451 0.000 2.343 95 E HA 0.570 4.923 4.350 0.006 0.000 0.270 95 E C -1.011 175.263 176.600 -0.542 0.000 0.895 95 E CA -1.042 55.029 56.400 -0.548 0.000 0.767 95 E CB 2.383 31.634 29.700 -0.749 0.000 1.248 95 E HN 0.378 nan 8.360 nan 0.000 0.440 96 S N 1.665 117.252 115.700 -0.189 0.000 2.594 96 S HA 0.377 4.850 4.470 0.006 0.000 0.296 96 S C -0.887 173.793 174.600 0.135 0.000 1.124 96 S CA -0.657 57.556 58.200 0.023 0.000 1.011 96 S CB 1.074 64.272 63.200 -0.003 0.000 1.016 96 S HN 0.496 nan 8.310 nan 0.000 0.485 97 M N 5.459 125.221 119.600 0.268 0.000 2.129 97 M HA 0.575 5.058 4.480 0.006 0.000 0.348 97 M C -0.791 175.596 176.300 0.146 0.000 1.116 97 M CA -0.612 54.815 55.300 0.213 0.000 1.022 97 M CB 0.450 33.205 32.600 0.258 0.000 1.599 97 M HN 0.545 nan 8.290 nan 0.000 0.449 98 V N 3.265 123.224 119.914 0.075 0.000 2.881 98 V HA 0.642 4.765 4.120 0.006 0.000 0.316 98 V C -0.511 175.543 176.094 -0.068 0.000 1.070 98 V CA -0.877 61.423 62.300 0.000 0.000 0.976 98 V CB 1.818 33.602 31.823 -0.066 0.000 1.038 98 V HN 0.857 nan 8.190 nan 0.000 0.446 99 I N 2.968 123.437 120.570 -0.169 0.000 2.307 99 I HA 0.391 4.565 4.170 0.006 0.000 0.289 99 I C -0.805 175.099 176.117 -0.354 0.000 1.021 99 I CA -0.283 60.763 61.300 -0.422 0.000 1.224 99 I CB 1.308 39.056 38.000 -0.421 0.000 1.376 99 I HN 0.388 nan 8.210 nan 0.000 0.470 100 L N 7.338 128.346 121.223 -0.359 0.000 2.287 100 L HA 0.357 4.700 4.340 0.006 0.000 0.287 100 L C 0.099 176.816 176.870 -0.255 0.000 1.022 100 L CA -0.375 54.318 54.840 -0.244 0.000 0.814 100 L CB 1.251 43.211 42.059 -0.165 0.000 1.217 100 L HN 0.418 nan 8.230 nan 0.000 0.420 101 K N 4.843 125.116 120.400 -0.211 0.000 2.310 101 K HA 0.312 4.635 4.320 0.006 0.000 0.290 101 K C -0.038 176.494 176.600 -0.114 0.000 1.077 101 K CA 0.026 56.208 56.287 -0.174 0.000 0.922 101 K CB 0.089 32.505 32.500 -0.140 0.000 1.057 101 K HN 0.758 nan 8.250 nan 0.000 0.479 102 N N 2.653 121.294 118.700 -0.098 0.000 1.308 102 N HA -0.199 4.544 4.740 0.006 0.000 0.165 102 N C -0.818 174.653 175.510 -0.066 0.000 0.874 102 N CA 0.801 53.813 53.050 -0.063 0.000 1.035 102 N CB -0.723 37.735 38.487 -0.048 0.000 1.338 102 N HN 0.638 nan 8.380 nan 0.000 0.503 103 K N 2.007 122.378 120.400 -0.049 0.000 2.758 103 K HA 0.221 4.544 4.320 0.006 0.000 0.208 103 K C 0.567 177.141 176.600 -0.042 0.000 1.091 103 K CA 0.169 56.431 56.287 -0.043 0.000 1.059 103 K CB 1.172 33.656 32.500 -0.026 0.000 0.801 103 K HN 0.741 nan 8.250 nan 0.000 0.470 104 Q N -1.045 118.723 119.800 -0.053 0.000 2.288 104 Q HA 0.156 4.500 4.340 0.006 0.000 0.213 104 Q C 0.035 176.000 176.000 -0.058 0.000 0.724 104 Q CA -0.318 55.456 55.803 -0.047 0.000 0.902 104 Q CB 0.415 29.131 28.738 -0.037 0.000 1.286 104 Q HN -0.023 nan 8.270 nan 0.000 0.458 105 K N 2.038 122.395 120.400 -0.072 0.000 2.213 105 K HA 0.476 4.799 4.320 0.006 0.000 0.270 105 K C -1.033 175.502 176.600 -0.108 0.000 1.002 105 K CA -0.475 55.765 56.287 -0.078 0.000 0.868 105 K CB 1.915 34.374 32.500 -0.068 0.000 1.093 105 K HN 0.009 nan 8.250 nan 0.000 0.454 106 V N 7.166 127.017 119.914 -0.106 0.000 2.455 106 V HA 0.097 4.220 4.120 0.006 0.000 0.273 106 V C 0.999 177.016 176.094 -0.128 0.000 1.045 106 V CA -0.028 62.193 62.300 -0.131 0.000 0.976 106 V CB 0.746 32.488 31.823 -0.135 0.000 0.993 106 V HN 0.808 nan 8.190 nan 0.000 0.475 107 I N 1.865 122.345 120.570 -0.150 0.000 4.154 107 I HA 0.765 4.939 4.170 0.006 0.000 0.334 107 I C 0.657 176.726 176.117 -0.080 0.000 1.371 107 I CA 0.127 61.359 61.300 -0.114 0.000 1.110 107 I CB 0.660 38.574 38.000 -0.143 0.000 1.085 107 I HN 0.648 nan 8.210 nan 0.000 0.398 108 G N -0.139 108.601 108.800 -0.100 0.000 2.322 108 G HA2 0.558 4.522 3.960 0.006 0.000 0.295 108 G HA3 0.558 4.522 3.960 0.006 0.000 0.295 108 G C -1.051 173.833 174.900 -0.027 0.000 1.369 108 G CA -0.160 44.921 45.100 -0.032 0.000 0.821 108 G HN 0.571 nan 8.290 nan 0.000 0.536 109 G N -1.470 107.383 108.800 0.088 0.000 2.313 109 G HA2 0.598 4.561 3.960 0.006 0.000 0.296 109 G HA3 0.598 4.561 3.960 0.006 0.000 0.296 109 G C -1.987 173.107 174.900 0.323 0.000 1.356 109 G CA 0.027 45.213 45.100 0.144 0.000 0.833 109 G HN 1.567 nan 8.290 nan 0.000 0.552 110 I N -0.274 120.472 120.570 0.292 0.000 2.534 110 I HA 0.590 4.763 4.170 0.006 0.000 0.288 110 I C -0.772 175.536 176.117 0.319 0.000 1.077 110 I CA -0.852 60.602 61.300 0.257 0.000 1.051 110 I CB 1.489 39.452 38.000 -0.063 0.000 1.234 110 I HN 0.773 nan 8.210 nan 0.000 0.425 111 C N 8.706 128.208 119.300 0.336 0.000 2.273 111 C HA 0.755 5.218 4.460 0.006 0.000 0.328 111 C C -0.375 174.741 174.990 0.209 0.000 1.275 111 C CA -0.426 58.754 59.018 0.270 0.000 1.704 111 C CB -0.687 27.289 27.740 0.393 0.000 2.326 111 C HN 0.658 nan 8.230 nan 0.000 0.517 112 F N 3.691 123.698 119.950 0.094 0.000 2.650 112 F HA 0.778 5.308 4.527 0.005 0.000 0.320 112 F C -0.645 175.152 175.800 -0.004 0.000 1.091 112 F CA -1.291 56.758 58.000 0.082 0.000 0.962 112 F CB 1.195 40.279 39.000 0.141 0.000 1.363 112 F HN 0.559 nan 8.300 nan 0.000 0.482 113 R N 1.658 122.197 120.500 0.065 0.000 2.502 113 R HA 0.350 4.693 4.340 0.006 0.000 0.300 113 R C -1.558 174.764 176.300 0.038 0.000 0.984 113 R CA -0.515 55.427 56.100 -0.264 0.000 0.882 113 R CB 1.737 31.665 30.300 -0.620 0.000 1.180 113 R HN 0.934 nan 8.270 nan 0.000 0.444 114 Q N 3.142 122.933 119.800 -0.015 0.000 2.261 114 Q HA 0.175 4.518 4.340 0.006 0.000 0.252 114 Q C -1.155 174.650 176.000 -0.326 0.000 0.915 114 Q CA -0.222 55.584 55.803 0.005 0.000 0.915 114 Q CB 1.507 30.284 28.738 0.064 0.000 1.204 114 Q HN 0.537 nan 8.270 nan 0.000 0.421 115 Y N 1.846 121.943 120.300 -0.339 0.000 2.915 115 Y HA 0.176 4.730 4.550 0.006 0.000 0.350 115 Y C 0.831 176.428 175.900 -0.505 0.000 1.061 115 Y CA -0.489 57.287 58.100 -0.539 0.000 1.179 115 Y CB 0.434 38.245 38.460 -1.082 0.000 1.180 115 Y HN 0.587 nan 8.280 nan 0.000 0.605 116 K N 0.890 121.163 120.400 -0.212 0.000 2.015 116 K HA -0.214 4.110 4.320 0.006 0.000 0.216 116 K C -0.745 175.766 176.600 -0.148 0.000 1.052 116 K CA 2.192 58.388 56.287 -0.152 0.000 0.937 116 K CB -1.130 31.310 32.500 -0.100 0.000 0.719 116 K HN 0.406 nan 8.250 nan 0.000 0.446 117 P HA -0.177 nan 4.420 nan 0.000 0.215 117 P C 0.938 178.159 177.300 -0.132 0.000 1.157 117 P CA 1.449 64.485 63.100 -0.107 0.000 0.874 117 P CB 0.065 31.718 31.700 -0.078 0.000 0.790 118 Q N -1.463 118.186 119.800 -0.251 0.000 2.378 118 Q HA 0.072 4.416 4.340 0.006 0.000 0.205 118 Q C 0.192 176.128 176.000 -0.106 0.000 0.954 118 Q CA 0.372 56.040 55.803 -0.225 0.000 0.901 118 Q CB -0.424 28.036 28.738 -0.462 0.000 0.981 118 Q HN 0.128 nan 8.270 nan 0.000 0.483 119 R N -0.204 120.192 120.500 -0.174 0.000 3.332 119 R HA -0.160 4.183 4.340 0.006 0.000 0.263 119 R C -1.199 175.151 176.300 0.083 0.000 1.053 119 R CA 0.702 56.768 56.100 -0.058 0.000 0.705 119 R CB -2.577 27.727 30.300 0.007 0.000 1.166 119 R HN 0.310 nan 8.270 nan 0.000 0.427 120 F N -2.564 117.421 119.950 0.058 0.000 2.645 120 F HA 0.867 5.397 4.527 0.006 0.000 0.310 120 F C -1.032 174.847 175.800 0.133 0.000 1.102 120 F CA -1.134 56.912 58.000 0.076 0.000 0.952 120 F CB 1.426 40.458 39.000 0.052 0.000 1.326 120 F HN -0.008 nan 8.300 nan 0.000 0.456 121 A N 1.316 124.415 122.820 0.465 0.000 2.435 121 A HA 0.687 5.011 4.320 0.006 0.000 0.304 121 A C -1.476 176.382 177.584 0.457 0.000 1.064 121 A CA -0.705 51.607 52.037 0.459 0.000 0.727 121 A CB 1.719 20.917 19.000 0.331 0.000 1.284 121 A HN 0.964 nan 8.150 nan 0.000 0.415 122 E N 1.289 121.770 120.200 0.468 0.000 2.179 122 E HA 0.551 4.904 4.350 0.006 0.000 0.275 122 E C -1.331 175.433 176.600 0.274 0.000 0.945 122 E CA -0.571 56.009 56.400 0.299 0.000 0.792 122 E CB 1.564 31.439 29.700 0.292 0.000 1.125 122 E HN 0.408 nan 8.360 nan 0.000 0.397 123 V N 4.384 124.390 119.914 0.153 0.000 2.432 123 V HA 0.226 4.350 4.120 0.006 0.000 0.271 123 V C 0.864 176.926 176.094 -0.053 0.000 1.046 123 V CA 0.375 62.724 62.300 0.082 0.000 0.945 123 V CB 0.743 32.561 31.823 -0.008 0.000 0.992 123 V HN 0.922 nan 8.190 nan 0.000 0.471 124 A N 5.111 127.852 122.820 -0.131 0.000 1.862 124 A HA 0.440 4.764 4.320 0.006 0.000 0.211 124 A C 0.444 177.449 177.584 -0.966 0.000 1.220 124 A CA 0.853 52.560 52.037 -0.550 0.000 0.616 124 A CB 0.136 18.788 19.000 -0.580 0.000 0.878 124 A HN 0.613 nan 8.150 nan 0.000 0.453 125 F N -1.860 117.947 119.950 -0.237 0.000 2.601 125 F HA 0.647 5.178 4.527 0.005 0.000 0.309 125 F C -0.809 174.726 175.800 -0.442 0.000 1.089 125 F CA -1.025 56.641 58.000 -0.557 0.000 0.940 125 F CB 2.198 40.363 39.000 -1.392 0.000 1.273 125 F HN 0.107 nan 8.300 nan 0.000 0.450 126 L N 2.540 123.726 121.223 -0.062 0.000 2.464 126 L HA 0.982 5.326 4.340 0.006 0.000 0.266 126 L C -1.360 175.638 176.870 0.213 0.000 0.965 126 L CA -0.451 54.478 54.840 0.149 0.000 0.833 126 L CB 1.675 43.836 42.059 0.169 0.000 1.296 126 L HN 0.871 nan 8.230 nan 0.000 0.405 127 A N 3.513 126.551 122.820 0.364 0.000 2.583 127 A HA 0.783 5.106 4.320 0.006 0.000 0.292 127 A C -2.058 175.646 177.584 0.200 0.000 1.045 127 A CA -0.474 51.725 52.037 0.270 0.000 0.672 127 A CB 1.437 20.658 19.000 0.369 0.000 1.283 127 A HN 0.686 nan 8.150 nan 0.000 0.419 128 V N 0.704 120.692 119.914 0.124 0.000 2.656 128 V HA 0.628 4.752 4.120 0.006 0.000 0.307 128 V C 0.699 176.833 176.094 0.066 0.000 1.051 128 V CA -0.355 62.006 62.300 0.101 0.000 0.893 128 V CB 1.876 33.781 31.823 0.136 0.000 0.999 128 V HN 1.117 nan 8.190 nan 0.000 0.426 129 T N 3.206 117.783 114.554 0.039 0.000 2.932 129 T HA 0.296 4.649 4.350 0.006 0.000 0.312 129 T C 1.467 176.184 174.700 0.028 0.000 1.071 129 T CA 0.546 62.658 62.100 0.019 0.000 1.128 129 T CB 1.044 69.909 68.868 -0.005 0.000 0.984 129 T HN 1.022 nan 8.240 nan 0.000 0.549 130 A N 4.833 127.661 122.820 0.013 0.000 1.882 130 A HA -0.248 4.075 4.320 0.006 0.000 0.220 130 A C 2.028 179.620 177.584 0.013 0.000 1.253 130 A CA 2.504 54.545 52.037 0.006 0.000 0.664 130 A CB -1.128 17.871 19.000 -0.003 0.000 0.838 130 A HN 1.005 nan 8.150 nan 0.000 0.460 131 N N -0.377 118.331 118.700 0.015 0.000 2.635 131 N HA -0.094 4.650 4.740 0.006 0.000 0.191 131 N C 0.550 176.085 175.510 0.042 0.000 1.155 131 N CA 1.304 54.365 53.050 0.020 0.000 0.927 131 N CB -0.199 38.297 38.487 0.015 0.000 0.976 131 N HN 0.599 nan 8.380 nan 0.000 0.448 132 E N -0.380 119.860 120.200 0.067 0.000 2.601 132 E HA 0.117 4.471 4.350 0.006 0.000 0.219 132 E C -0.111 176.557 176.600 0.113 0.000 0.964 132 E CA -0.146 56.335 56.400 0.135 0.000 1.050 132 E CB 0.548 30.377 29.700 0.215 0.000 1.068 132 E HN 0.556 nan 8.360 nan 0.000 0.496 133 Q N 0.292 120.125 119.800 0.055 0.000 2.443 133 Q HA 0.162 4.505 4.340 0.006 0.000 0.232 133 Q C 0.577 176.566 176.000 -0.017 0.000 1.026 133 Q CA -0.047 55.773 55.803 0.028 0.000 0.924 133 Q CB 1.347 30.089 28.738 0.007 0.000 1.256 133 Q HN -0.144 nan 8.270 nan 0.000 0.519 134 V N 0.626 120.527 119.914 -0.022 0.000 5.487 134 V HA -0.305 3.819 4.120 0.006 0.000 0.302 134 V C 0.395 176.433 176.094 -0.093 0.000 0.511 134 V CA 1.633 63.909 62.300 -0.038 0.000 0.684 134 V CB -1.961 29.844 31.823 -0.030 0.000 0.458 134 V HN 0.880 nan 8.190 nan 0.000 1.195 135 R N -0.515 119.876 120.500 -0.182 0.000 2.549 135 R HA 0.471 4.814 4.340 0.006 0.000 0.361 135 R C 1.559 177.619 176.300 -0.401 0.000 0.969 135 R CA 0.439 56.331 56.100 -0.348 0.000 1.158 135 R CB 1.357 31.302 30.300 -0.592 0.000 1.456 135 R HN 0.976 nan 8.270 nan 0.000 0.540 136 G N 0.558 109.248 108.800 -0.183 0.000 2.176 136 G HA2 -0.370 3.594 3.960 0.006 0.000 0.253 136 G HA3 -0.370 3.594 3.960 0.006 0.000 0.253 136 G C 0.643 175.602 174.900 0.098 0.000 0.979 136 G CA 0.355 45.429 45.100 -0.044 0.000 0.641 136 G HN 0.438 nan 8.290 nan 0.000 0.530 137 Y N 0.391 120.772 120.300 0.135 0.000 2.145 137 Y HA 0.006 4.560 4.550 0.006 0.000 0.286 137 Y C 3.102 179.134 175.900 0.220 0.000 1.145 137 Y CA 0.869 59.079 58.100 0.183 0.000 1.148 137 Y CB -0.309 38.224 38.460 0.120 0.000 0.981 137 Y HN 0.314 nan 8.280 nan 0.000 0.507 138 G N -0.518 108.485 108.800 0.338 0.000 2.442 138 G HA2 -0.254 3.709 3.960 0.006 0.000 0.219 138 G HA3 -0.254 3.709 3.960 0.006 0.000 0.219 138 G C 1.624 176.706 174.900 0.303 0.000 1.141 138 G CA 1.692 46.969 45.100 0.296 0.000 0.763 138 G HN 0.295 nan 8.290 nan 0.000 0.554 139 T N 0.210 114.918 114.554 0.256 0.000 2.857 139 T HA 0.003 4.356 4.350 0.006 0.000 0.266 139 T C 2.474 177.277 174.700 0.172 0.000 1.048 139 T CA 0.756 62.974 62.100 0.195 0.000 1.139 139 T CB -0.058 68.890 68.868 0.133 0.000 0.874 139 T HN 0.243 nan 8.240 nan 0.000 0.455 140 R N 0.260 120.882 120.500 0.204 0.000 2.115 140 R HA 0.066 4.410 4.340 0.006 0.000 0.230 140 R C 2.238 178.536 176.300 -0.004 0.000 1.111 140 R CA 0.625 56.795 56.100 0.117 0.000 0.976 140 R CB -0.386 30.080 30.300 0.275 0.000 0.870 140 R HN 0.206 nan 8.270 nan 0.000 0.445 141 L N 0.480 121.850 121.223 0.245 0.000 2.005 141 L HA -0.118 4.225 4.340 0.006 0.000 0.207 141 L C 2.216 179.206 176.870 0.200 0.000 1.072 141 L CA 1.721 56.727 54.840 0.277 0.000 0.744 141 L CB -0.452 41.829 42.059 0.370 0.000 0.895 141 L HN 0.086 nan 8.230 nan 0.000 0.433 142 M N -0.031 119.713 119.600 0.239 0.000 2.108 142 M HA -0.199 4.284 4.480 0.006 0.000 0.261 142 M C 1.901 178.337 176.300 0.228 0.000 1.066 142 M CA 1.638 57.116 55.300 0.297 0.000 1.107 142 M CB -0.781 32.003 32.600 0.306 0.000 1.356 142 M HN 0.346 nan 8.290 nan 0.000 0.406 143 N N -0.017 118.759 118.700 0.126 0.000 2.188 143 N HA -0.148 4.595 4.740 0.006 0.000 0.184 143 N C 1.712 177.230 175.510 0.013 0.000 1.018 143 N CA 0.988 54.083 53.050 0.074 0.000 0.858 143 N CB -0.407 38.102 38.487 0.037 0.000 0.989 143 N HN 0.333 nan 8.380 nan 0.000 0.426 144 K N 0.786 121.141 120.400 -0.074 0.000 2.057 144 K HA -0.028 4.295 4.320 0.006 0.000 0.206 144 K C 1.984 178.619 176.600 0.057 0.000 1.050 144 K CA 0.485 56.700 56.287 -0.120 0.000 0.935 144 K CB -0.614 31.646 32.500 -0.400 0.000 0.715 144 K HN 0.197 nan 8.250 nan 0.000 0.439 145 F N 1.975 121.898 119.950 -0.045 0.000 2.095 145 F HA -0.265 4.265 4.527 0.005 0.000 0.298 145 F C 2.100 177.846 175.800 -0.091 0.000 1.104 145 F CA 1.603 59.571 58.000 -0.053 0.000 1.232 145 F CB 0.115 39.097 39.000 -0.030 0.000 0.987 145 F HN -0.026 nan 8.300 nan 0.000 0.475 146 K N -0.106 120.157 120.400 -0.228 0.000 2.057 146 K HA -0.252 4.071 4.320 0.006 0.000 0.207 146 K C 1.689 178.050 176.600 -0.398 0.000 1.049 146 K CA 1.927 57.924 56.287 -0.484 0.000 0.931 146 K CB -0.486 31.743 32.500 -0.452 0.000 0.714 146 K HN 0.377 nan 8.250 nan 0.000 0.440 147 D N 0.294 120.603 120.400 -0.152 0.000 2.117 147 D HA -0.216 4.428 4.640 0.006 0.000 0.197 147 D C 1.992 178.237 176.300 -0.093 0.000 0.987 147 D CA 1.081 55.044 54.000 -0.060 0.000 0.829 147 D CB 0.072 40.880 40.800 0.013 0.000 0.961 147 D HN 0.270 nan 8.370 nan 0.000 0.460 148 H N -0.361 118.601 119.070 -0.180 0.000 2.326 148 H HA -0.091 4.468 4.556 0.005 0.000 0.301 148 H C 1.842 177.019 175.328 -0.253 0.000 1.081 148 H CA 1.231 57.184 56.048 -0.157 0.000 1.334 148 H CB 0.028 29.737 29.762 -0.087 0.000 1.385 148 H HN 0.176 nan 8.280 nan 0.000 0.504 149 M N 0.832 120.109 119.600 -0.539 0.000 2.159 149 M HA -0.176 4.307 4.480 0.006 0.000 0.263 149 M C 2.410 178.438 176.300 -0.453 0.000 1.063 149 M CA 1.258 56.195 55.300 -0.604 0.000 1.110 149 M CB -1.107 31.020 32.600 -0.790 0.000 1.374 149 M HN 0.453 nan 8.290 nan 0.000 0.411 150 Q N 0.745 120.306 119.800 -0.399 0.000 2.084 150 Q HA -0.179 4.164 4.340 0.006 0.000 0.202 150 Q C 1.784 177.648 176.000 -0.226 0.000 0.978 150 Q CA 1.534 57.160 55.803 -0.295 0.000 0.844 150 Q CB 0.095 28.714 28.738 -0.199 0.000 0.898 150 Q HN 0.459 nan 8.270 nan 0.000 0.426 151 K N -0.310 119.956 120.400 -0.223 0.000 2.288 151 K HA -0.070 4.254 4.320 0.006 0.000 0.201 151 K C 1.716 178.189 176.600 -0.212 0.000 1.048 151 K CA 0.663 56.845 56.287 -0.176 0.000 0.956 151 K CB 0.226 32.645 32.500 -0.134 0.000 0.746 151 K HN 0.214 nan 8.250 nan 0.000 0.461 152 Q N 0.617 120.228 119.800 -0.314 0.000 2.365 152 Q HA -0.013 4.330 4.340 0.006 0.000 0.203 152 Q C -0.232 175.654 176.000 -0.190 0.000 0.929 152 Q CA 0.149 55.791 55.803 -0.268 0.000 0.948 152 Q CB 0.093 28.616 28.738 -0.358 0.000 1.043 152 Q HN 0.256 nan 8.270 nan 0.000 0.505 153 N N 0.316 118.905 118.700 -0.186 0.000 2.754 153 N HA -0.159 4.584 4.740 0.006 0.000 0.248 153 N C -1.168 174.248 175.510 -0.157 0.000 1.093 153 N CA 0.201 53.160 53.050 -0.152 0.000 0.699 153 N CB -0.816 37.607 38.487 -0.107 0.000 1.016 153 N HN 0.115 nan 8.380 nan 0.000 0.552 154 I N 0.840 121.287 120.570 -0.206 0.000 2.353 154 I HA 0.149 4.322 4.170 0.006 0.000 0.293 154 I C 1.530 177.511 176.117 -0.227 0.000 0.992 154 I CA -0.048 61.145 61.300 -0.178 0.000 1.268 154 I CB 1.520 39.397 38.000 -0.204 0.000 1.387 154 I HN 0.323 nan 8.210 nan 0.000 0.478 155 E N 4.744 124.861 120.200 -0.139 0.000 2.276 155 E HA 0.028 4.382 4.350 0.006 0.000 0.193 155 E C -0.749 175.571 176.600 -0.467 0.000 0.983 155 E CA 0.653 56.883 56.400 -0.284 0.000 0.861 155 E CB 0.557 30.205 29.700 -0.087 0.000 0.817 155 E HN 0.543 nan 8.360 nan 0.000 0.485 156 Y N -0.465 119.806 120.300 -0.047 0.000 2.524 156 Y HA 0.426 4.980 4.550 0.006 0.000 0.347 156 Y C -0.656 175.196 175.900 -0.081 0.000 1.005 156 Y CA -0.895 57.163 58.100 -0.071 0.000 1.025 156 Y CB 1.563 40.007 38.460 -0.027 0.000 1.275 156 Y HN -0.173 nan 8.280 nan 0.000 0.460 157 L N 4.112 125.324 121.223 -0.019 0.000 2.322 157 L HA 0.650 4.993 4.340 0.006 0.000 0.281 157 L C -0.981 175.903 176.870 0.022 0.000 1.014 157 L CA -0.674 54.176 54.840 0.018 0.000 0.815 157 L CB 1.593 43.622 42.059 -0.050 0.000 1.247 157 L HN 0.463 nan 8.230 nan 0.000 0.421 158 L N 2.115 123.359 121.223 0.035 0.000 2.354 158 L HA 0.756 5.100 4.340 0.006 0.000 0.269 158 L C -0.360 176.418 176.870 -0.153 0.000 1.005 158 L CA -0.381 54.356 54.840 -0.172 0.000 0.819 158 L CB 2.418 44.219 42.059 -0.430 0.000 1.311 158 L HN 0.524 nan 8.230 nan 0.000 0.423 159 T N 0.581 114.939 114.554 -0.328 0.000 3.097 159 T HA 0.400 4.754 4.350 0.006 0.000 0.332 159 T C -1.482 172.939 174.700 -0.464 0.000 1.269 159 T CA -0.388 61.462 62.100 -0.417 0.000 1.076 159 T CB 0.693 69.115 68.868 -0.743 0.000 1.209 159 T HN 0.278 nan 8.240 nan 0.000 0.474 160 Y N 2.211 122.357 120.300 -0.256 0.000 2.319 160 Y HA 0.613 5.166 4.550 0.005 0.000 0.328 160 Y C 0.757 176.545 175.900 -0.187 0.000 1.133 160 Y CA -0.024 57.968 58.100 -0.179 0.000 1.265 160 Y CB 1.276 39.670 38.460 -0.110 0.000 1.218 160 Y HN 0.836 nan 8.280 nan 0.000 0.508 161 A N 2.584 125.430 122.820 0.044 0.000 2.469 161 A HA 0.706 5.029 4.320 0.006 0.000 0.299 161 A C -1.705 175.902 177.584 0.039 0.000 1.098 161 A CA -0.588 51.469 52.037 0.033 0.000 0.737 161 A CB 1.812 20.847 19.000 0.058 0.000 1.312 161 A HN 0.613 nan 8.150 nan 0.000 0.414 162 D N -0.470 119.928 120.400 -0.004 0.000 2.859 162 D HA 0.454 5.097 4.640 0.006 0.000 0.223 162 D C 0.396 176.683 176.300 -0.022 0.000 1.218 162 D CA 0.248 54.248 54.000 0.001 0.000 0.850 162 D CB 1.107 41.912 40.800 0.009 0.000 1.656 162 D HN 0.795 nan 8.370 nan 0.000 0.484 163 N N 0.003 118.718 118.700 0.024 0.000 1.347 163 N HA -0.404 4.340 4.740 0.006 0.000 0.141 163 N C 1.259 176.805 175.510 0.060 0.000 0.677 163 N CA 2.051 55.142 53.050 0.068 0.000 1.016 163 N CB -1.075 37.492 38.487 0.134 0.000 1.268 163 N HN 0.491 nan 8.380 nan 0.000 0.487 164 F N 0.565 120.543 119.950 0.047 0.000 2.171 164 F HA 0.179 4.709 4.527 0.005 0.000 0.300 164 F C 2.244 178.085 175.800 0.069 0.000 1.090 164 F CA 1.418 59.446 58.000 0.046 0.000 1.293 164 F CB -0.778 38.234 39.000 0.020 0.000 1.013 164 F HN 0.366 nan 8.300 nan 0.000 0.486 165 A N 1.568 123.560 122.820 -1.381 0.000 1.986 165 A HA -0.162 4.161 4.320 0.006 0.000 0.220 165 A C 2.315 179.764 177.584 -0.225 0.000 1.171 165 A CA 2.145 53.537 52.037 -1.075 0.000 0.640 165 A CB -1.400 17.210 19.000 -0.650 0.000 0.811 165 A HN 0.626 nan 8.150 nan 0.000 0.451 166 I N -0.585 119.936 120.570 -0.082 0.000 2.179 166 I HA -0.209 3.964 4.170 0.006 0.000 0.242 166 I C 2.720 178.880 176.117 0.072 0.000 1.088 166 I CA 1.226 62.564 61.300 0.063 0.000 1.357 166 I CB -0.704 37.327 38.000 0.051 0.000 1.051 166 I HN 0.397 nan 8.210 nan 0.000 0.409 167 G N -0.242 108.585 108.800 0.046 0.000 2.422 167 G HA2 -0.318 3.645 3.960 0.006 0.000 0.218 167 G HA3 -0.318 3.645 3.960 0.006 0.000 0.218 167 G C 1.636 176.563 174.900 0.045 0.000 1.146 167 G CA 0.591 45.732 45.100 0.069 0.000 0.769 167 G HN 0.364 nan 8.290 nan 0.000 0.547 168 Y N 0.701 120.935 120.300 -0.110 0.000 2.145 168 Y HA -0.039 4.514 4.550 0.005 0.000 0.286 168 Y C 2.292 178.036 175.900 -0.260 0.000 1.145 168 Y CA 1.489 59.469 58.100 -0.200 0.000 1.148 168 Y CB -0.314 37.921 38.460 -0.374 0.000 0.981 168 Y HN 0.188 nan 8.280 nan 0.000 0.507 169 F N 0.271 120.151 119.950 -0.118 0.000 2.407 169 F HA -0.097 4.433 4.527 0.005 0.000 0.299 169 F C 2.222 178.009 175.800 -0.021 0.000 1.097 169 F CA 1.096 58.960 58.000 -0.226 0.000 1.422 169 F CB -0.178 38.586 39.000 -0.394 0.000 1.067 169 F HN -0.061 nan 8.300 nan 0.000 0.539 170 K N 0.144 120.626 120.400 0.137 0.000 2.057 170 K HA -0.137 4.186 4.320 0.006 0.000 0.206 170 K C 1.976 178.619 176.600 0.073 0.000 1.050 170 K CA 0.892 57.259 56.287 0.134 0.000 0.935 170 K CB -0.075 32.480 32.500 0.091 0.000 0.715 170 K HN 0.005 nan 8.250 nan 0.000 0.439 171 K N 0.756 121.136 120.400 -0.034 0.000 2.211 171 K HA -0.088 4.236 4.320 0.006 0.000 0.203 171 K C 1.667 178.233 176.600 -0.057 0.000 1.050 171 K CA 1.079 57.323 56.287 -0.072 0.000 0.945 171 K CB 0.100 32.507 32.500 -0.156 0.000 0.732 171 K HN 0.208 nan 8.250 nan 0.000 0.451 172 Q N -0.620 119.156 119.800 -0.041 0.000 2.320 172 Q HA 0.113 4.456 4.340 0.006 0.000 0.201 172 Q C 0.841 177.019 176.000 0.296 0.000 0.910 172 Q CA 0.546 56.418 55.803 0.115 0.000 0.946 172 Q CB 0.750 29.575 28.738 0.146 0.000 1.062 172 Q HN 0.487 nan 8.270 nan 0.000 0.503 173 G N 0.450 109.391 108.800 0.236 0.000 2.176 173 G HA2 -0.233 3.730 3.960 0.006 0.000 0.232 173 G HA3 -0.233 3.730 3.960 0.006 0.000 0.232 173 G C -0.219 174.745 174.900 0.106 0.000 0.986 173 G CA -0.446 44.741 45.100 0.145 0.000 0.643 173 G HN 0.229 nan 8.290 nan 0.000 0.522 174 F N 1.899 121.896 119.950 0.078 0.000 2.375 174 F HA 0.672 5.202 4.527 0.005 0.000 0.333 174 F C 1.115 176.948 175.800 0.054 0.000 1.104 174 F CA 0.214 58.248 58.000 0.056 0.000 1.149 174 F CB 1.668 40.704 39.000 0.060 0.000 1.190 174 F HN 0.223 nan 8.300 nan 0.000 0.533 175 T N -1.646 113.022 114.554 0.190 0.000 2.916 175 T HA 0.431 4.784 4.350 0.006 0.000 0.292 175 T C 0.465 175.258 174.700 0.155 0.000 1.064 175 T CA -0.967 61.220 62.100 0.144 0.000 1.011 175 T CB 2.073 71.003 68.868 0.104 0.000 1.152 175 T HN 0.578 nan 8.240 nan 0.000 0.510 176 K N 0.229 120.709 120.400 0.134 0.000 2.116 176 K HA 0.051 4.375 4.320 0.006 0.000 0.203 176 K C 0.854 177.544 176.600 0.151 0.000 1.052 176 K CA 0.741 57.106 56.287 0.131 0.000 0.952 176 K CB 0.075 32.620 32.500 0.074 0.000 0.729 176 K HN 0.812 nan 8.250 nan 0.000 0.446 177 E N 1.120 121.394 120.200 0.124 0.000 2.331 177 E HA 0.113 4.466 4.350 0.006 0.000 0.272 177 E C -0.914 175.836 176.600 0.249 0.000 1.036 177 E CA -0.372 56.079 56.400 0.085 0.000 0.864 177 E CB 0.665 30.389 29.700 0.039 0.000 1.035 177 E HN 0.198 nan 8.360 nan 0.000 0.408 178 H N 1.196 120.257 119.070 -0.016 0.000 2.463 178 H HA 0.253 4.813 4.556 0.006 0.000 0.332 178 H C 0.471 175.778 175.328 -0.036 0.000 1.127 178 H CA -1.026 55.000 56.048 -0.035 0.000 1.238 178 H CB 1.733 31.460 29.762 -0.058 0.000 1.478 178 H HN 0.651 nan 8.280 nan 0.000 0.499 179 R N 2.576 123.130 120.500 0.091 0.000 2.362 179 R HA 0.193 4.536 4.340 0.006 0.000 0.227 179 R C 0.049 176.331 176.300 -0.031 0.000 0.905 179 R CA -0.056 56.067 56.100 0.039 0.000 1.067 179 R CB 0.592 30.910 30.300 0.030 0.000 1.078 179 R HN 0.431 nan 8.270 nan 0.000 0.516 180 M N 2.586 122.068 119.600 -0.198 0.000 2.180 180 M HA 0.450 4.933 4.480 0.006 0.000 0.350 180 M C -2.387 173.811 176.300 -0.170 0.000 1.125 180 M CA -2.307 52.704 55.300 -0.482 0.000 1.031 180 M CB 1.623 33.519 32.600 -1.174 0.000 1.623 180 M HN -0.129 nan 8.290 nan 0.000 0.451 181 P HA 0.010 nan 4.420 nan 0.000 0.263 181 P C -0.002 177.240 177.300 -0.097 0.000 1.195 181 P CA 0.215 63.269 63.100 -0.076 0.000 0.762 181 P CB 0.543 32.201 31.700 -0.069 0.000 0.799 182 Q N 2.052 121.783 119.800 -0.115 0.000 2.047 182 Q HA -0.312 4.031 4.340 0.006 0.000 0.211 182 Q C 1.522 177.123 176.000 -0.666 0.000 1.005 182 Q CA 1.878 57.464 55.803 -0.361 0.000 0.866 182 Q CB -0.201 28.363 28.738 -0.289 0.000 0.938 182 Q HN 0.463 nan 8.270 nan 0.000 0.414 183 E N -0.161 119.816 120.200 -0.372 0.000 2.393 183 E HA -0.186 4.168 4.350 0.006 0.000 0.201 183 E C 1.478 177.979 176.600 -0.164 0.000 1.025 183 E CA 0.899 57.131 56.400 -0.280 0.000 0.856 183 E CB 0.202 29.811 29.700 -0.151 0.000 0.771 183 E HN 0.138 nan 8.360 nan 0.000 0.526 184 K N -0.409 119.902 120.400 -0.148 0.000 2.076 184 K HA -0.079 4.244 4.320 0.006 0.000 0.204 184 K C 1.930 178.616 176.600 0.143 0.000 1.051 184 K CA 1.376 57.679 56.287 0.027 0.000 0.949 184 K CB -0.633 31.878 32.500 0.019 0.000 0.726 184 K HN 0.462 nan 8.250 nan 0.000 0.443 185 W N 1.675 122.898 121.300 -0.129 0.000 2.812 185 W HA 0.254 4.917 4.660 0.006 0.000 0.263 185 W C 0.257 176.816 176.519 0.066 0.000 1.284 185 W CA -0.659 56.556 57.345 -0.217 0.000 1.430 185 W CB -0.369 28.696 29.460 -0.658 0.000 1.088 185 W HN -0.154 nan 8.180 nan 0.000 0.623 186 K N 1.510 121.579 120.400 -0.552 0.000 2.484 186 K HA 0.211 4.535 4.320 0.006 0.000 0.280 186 K C 1.244 177.744 176.600 -0.167 0.000 1.013 186 K CA 1.855 57.824 56.287 -0.529 0.000 1.029 186 K CB 0.132 32.220 32.500 -0.686 0.000 0.902 186 K HN 0.322 nan 8.250 nan 0.000 0.481 187 G N 3.167 111.883 108.800 -0.139 0.000 2.234 187 G HA2 -0.300 3.663 3.960 0.006 0.000 0.235 187 G HA3 -0.300 3.663 3.960 0.006 0.000 0.235 187 G C 0.411 175.128 174.900 -0.305 0.000 0.997 187 G CA 0.425 45.370 45.100 -0.259 0.000 0.623 187 G HN 0.687 nan 8.290 nan 0.000 0.514 188 Y N -0.047 120.310 120.300 0.095 0.000 2.594 188 Y HA 0.553 5.106 4.550 0.006 0.000 0.283 188 Y C 1.642 177.607 175.900 0.109 0.000 1.140 188 Y CA -0.065 58.106 58.100 0.118 0.000 1.261 188 Y CB 0.565 39.059 38.460 0.057 0.000 1.358 188 Y HN 0.214 nan 8.280 nan 0.000 0.513 189 I N 1.524 122.289 120.570 0.326 0.000 2.354 189 I HA 0.174 4.347 4.170 0.006 0.000 0.292 189 I C -0.097 176.226 176.117 0.343 0.000 0.989 189 I CA -0.894 60.575 61.300 0.282 0.000 1.188 189 I CB 1.511 39.582 38.000 0.118 0.000 1.342 189 I HN -0.025 nan 8.210 nan 0.000 0.457 190 K N 3.896 124.415 120.400 0.198 0.000 2.436 190 K HA -0.045 4.278 4.320 0.006 0.000 0.275 190 K C -0.290 176.275 176.600 -0.059 0.000 0.999 190 K CA 0.087 56.332 56.287 -0.069 0.000 0.980 190 K CB 0.413 32.669 32.500 -0.406 0.000 0.919 190 K HN 0.422 nan 8.250 nan 0.000 0.484 191 D N 3.988 124.353 120.400 -0.059 0.000 2.485 191 D HA 0.107 4.750 4.640 0.006 0.000 0.221 191 D C -1.315 174.925 176.300 -0.099 0.000 1.112 191 D CA -0.254 53.851 54.000 0.176 0.000 0.911 191 D CB -0.116 40.863 40.800 0.299 0.000 1.019 191 D HN 0.266 nan 8.370 nan 0.000 0.516 192 Y N 1.806 122.136 120.300 0.049 0.000 2.313 192 Y HA 0.199 4.752 4.550 0.005 0.000 0.332 192 Y C 1.626 177.525 175.900 -0.001 0.000 1.071 192 Y CA -0.687 57.351 58.100 -0.103 0.000 1.169 192 Y CB 1.278 39.495 38.460 -0.406 0.000 1.192 192 Y HN 0.252 nan 8.280 nan 0.000 0.487 193 D N 2.605 123.095 120.400 0.150 0.000 2.234 193 D HA -0.072 4.572 4.640 0.006 0.000 0.205 193 D C 1.977 178.330 176.300 0.089 0.000 0.962 193 D CA 1.004 55.071 54.000 0.111 0.000 0.855 193 D CB 0.073 40.918 40.800 0.075 0.000 0.951 193 D HN 0.950 nan 8.370 nan 0.000 0.500 194 G N 0.276 109.115 108.800 0.066 0.000 2.744 194 G HA2 0.133 4.097 3.960 0.006 0.000 0.211 194 G HA3 0.133 4.097 3.960 0.006 0.000 0.211 194 G C 0.767 175.671 174.900 0.007 0.000 1.143 194 G CA 0.368 45.480 45.100 0.020 0.000 0.788 194 G HN 0.272 nan 8.290 nan 0.000 0.534 195 G N -1.046 107.773 108.800 0.033 0.000 2.473 195 G HA2 0.485 4.448 3.960 0.006 0.000 0.321 195 G HA3 0.485 4.448 3.960 0.006 0.000 0.321 195 G C -0.900 174.146 174.900 0.242 0.000 1.200 195 G CA -0.399 44.750 45.100 0.082 0.000 0.963 195 G HN -0.023 nan 8.290 nan 0.000 0.483 196 T N 1.612 116.291 114.554 0.209 0.000 2.728 196 T HA 0.277 4.630 4.350 0.006 0.000 0.296 196 T C -0.180 174.585 174.700 0.110 0.000 0.940 196 T CA -0.187 62.002 62.100 0.148 0.000 1.013 196 T CB 1.089 70.007 68.868 0.083 0.000 0.912 196 T HN 0.317 nan 8.240 nan 0.000 0.484 197 L N 5.600 126.821 121.223 -0.003 0.000 2.278 197 L HA 0.516 4.860 4.340 0.006 0.000 0.287 197 L C -0.420 176.401 176.870 -0.081 0.000 1.072 197 L CA 0.167 54.797 54.840 -0.350 0.000 0.819 197 L CB 0.035 41.770 42.059 -0.540 0.000 1.176 197 L HN 0.637 nan 8.230 nan 0.000 0.435 198 M N 4.749 124.220 119.600 -0.215 0.000 2.578 198 M HA 0.530 5.014 4.480 0.006 0.000 0.321 198 M C -0.570 175.623 176.300 -0.178 0.000 1.182 198 M CA -0.570 54.682 55.300 -0.079 0.000 0.965 198 M CB 2.192 34.795 32.600 0.004 0.000 1.694 198 M HN 0.652 nan 8.290 nan 0.000 0.461 199 E N 0.451 120.561 120.200 -0.149 0.000 2.343 199 E HA 0.640 4.993 4.350 0.006 0.000 0.270 199 E C -1.776 174.687 176.600 -0.229 0.000 0.895 199 E CA -1.044 55.221 56.400 -0.225 0.000 0.767 199 E CB 2.291 31.716 29.700 -0.458 0.000 1.248 199 E HN 0.685 nan 8.360 nan 0.000 0.440 200 C N 3.518 122.548 119.300 -0.450 0.000 2.346 200 C HA 0.464 4.927 4.460 0.006 0.000 0.326 200 C C -1.220 173.592 174.990 -0.297 0.000 1.224 200 C CA -0.593 58.056 59.018 -0.615 0.000 1.408 200 C CB -0.210 26.643 27.740 -1.478 0.000 2.089 200 C HN 0.802 nan 8.230 nan 0.000 0.456 201 Y N 7.047 127.177 120.300 -0.284 0.000 2.377 201 Y HA 0.567 5.120 4.550 0.006 0.000 0.330 201 Y C -0.080 175.601 175.900 -0.365 0.000 1.108 201 Y CA -0.567 57.301 58.100 -0.386 0.000 1.308 201 Y CB 0.434 38.743 38.460 -0.252 0.000 1.216 201 Y HN 0.556 nan 8.280 nan 0.000 0.518 202 I N 7.502 127.469 120.570 -1.005 0.000 2.337 202 I HA 0.080 4.253 4.170 0.006 0.000 0.285 202 I C -0.232 175.256 176.117 -1.048 0.000 1.041 202 I CA -0.518 60.242 61.300 -0.900 0.000 1.199 202 I CB -0.193 37.350 38.000 -0.761 0.000 1.370 202 I HN 0.710 nan 8.210 nan 0.000 0.470 203 H N 9.262 127.841 119.070 -0.818 0.000 2.764 203 H HA 0.190 4.749 4.556 0.005 0.000 0.341 203 H C -1.286 173.817 175.328 -0.375 0.000 1.072 203 H CA -0.635 55.007 56.048 -0.678 0.000 1.444 203 H CB 1.285 30.840 29.762 -0.345 0.000 1.458 203 H HN 0.324 nan 8.280 nan 0.000 0.572 204 P HA -0.214 nan 4.420 nan 0.000 0.218 204 P C -0.492 176.737 177.300 -0.118 0.000 1.146 204 P CA 1.600 64.447 63.100 -0.421 0.000 0.813 204 P CB -0.028 31.430 31.700 -0.403 0.000 0.778 205 Y N -3.315 117.007 120.300 0.037 0.000 2.658 205 Y HA 0.607 5.161 4.550 0.005 0.000 0.273 205 Y C -0.547 175.405 175.900 0.086 0.000 0.992 205 Y CA -1.546 56.604 58.100 0.083 0.000 1.105 205 Y CB -0.373 38.116 38.460 0.049 0.000 1.188 205 Y HN -0.387 nan 8.280 nan 0.000 0.616 206 V N 1.619 121.573 119.914 0.066 0.000 2.472 206 V HA 0.214 4.338 4.120 0.006 0.000 0.290 206 V C -0.333 175.562 176.094 -0.331 0.000 1.037 206 V CA -0.558 61.602 62.300 -0.233 0.000 0.908 206 V CB 1.785 33.274 31.823 -0.557 0.000 0.985 206 V HN 0.398 nan 8.190 nan 0.000 0.454 207 D N 3.966 124.193 120.400 -0.288 0.000 2.374 207 D HA 0.187 4.831 4.640 0.006 0.000 0.240 207 D C -0.807 175.331 176.300 -0.270 0.000 1.229 207 D CA 0.161 54.052 54.000 -0.182 0.000 0.895 207 D CB 0.078 40.821 40.800 -0.094 0.000 1.046 207 D HN 0.381 nan 8.370 nan 0.000 0.498 208 Y N 1.068 121.336 120.300 -0.053 0.000 2.488 208 Y HA 0.471 5.024 4.550 0.005 0.000 0.325 208 Y C 1.914 177.783 175.900 -0.052 0.000 1.204 208 Y CA 0.106 58.170 58.100 -0.059 0.000 1.229 208 Y CB 1.779 40.185 38.460 -0.090 0.000 1.274 208 Y HN 0.489 nan 8.280 nan 0.000 0.493 209 G N 0.731 109.601 108.800 0.117 0.000 2.990 209 G HA2 -0.300 3.663 3.960 0.006 0.000 0.225 209 G HA3 -0.300 3.663 3.960 0.006 0.000 0.225 209 G C 0.234 175.133 174.900 -0.003 0.000 1.304 209 G CA 0.671 45.787 45.100 0.027 0.000 0.816 209 G HN 1.274 nan 8.290 nan 0.000 0.528 210 R N 0.000 120.502 120.500 0.003 0.000 2.786 210 R HA 0.000 4.343 4.340 0.006 0.000 0.208 210 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 210 R CB 0.000 30.301 30.300 0.002 0.000 0.687 210 R HN 0.000 nan 8.270 nan 0.000 0.535