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 3fp9_1_B DATA FIRST_RESID 98 DATA SEQUENCE PSGYGVLLAT HDDDTVDVFT SGRKMRLTCS PNIDAASLKK GQTVRLNEAL DATA SEQUENCE TVVEAGTFEA VGEISTLREI LADGHRALVV GHADEERVVW LADPLIAEDL DATA SEQUENCE PDXXXXXXXX XTRPRKLRPG DSLLVDTKAG YAFERIPKAE VEDLVLEELV 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 98 P HA 0.000 nan 4.420 nan 0.000 0.216 98 P C 0.000 177.260 177.300 -0.066 0.000 1.155 98 P CA 0.000 63.078 63.100 -0.037 0.000 0.800 98 P CB 0.000 31.685 31.700 -0.024 0.000 0.726 99 S N -0.763 114.878 115.700 -0.099 0.000 2.542 99 S HA 0.881 5.330 4.470 -0.034 0.000 0.293 99 S C -0.032 174.432 174.600 -0.226 0.000 1.089 99 S CA -0.142 57.948 58.200 -0.183 0.000 0.961 99 S CB 2.078 65.116 63.200 -0.271 0.000 1.062 99 S HN 0.829 nan 8.310 nan 0.000 0.483 100 G N 0.399 109.043 108.800 -0.260 0.000 2.938 100 G HA2 0.768 4.708 3.960 -0.034 0.000 0.258 100 G HA3 0.768 4.708 3.960 -0.034 0.000 0.258 100 G C -1.885 172.775 174.900 -0.399 0.000 1.356 100 G CA -0.420 44.564 45.100 -0.194 0.000 1.052 100 G HN 0.538 nan 8.290 nan 0.000 0.550 101 Y N -2.097 118.190 120.300 -0.022 0.000 2.615 101 Y HA 0.671 5.201 4.550 -0.034 0.000 0.341 101 Y C 0.571 176.465 175.900 -0.010 0.000 1.089 101 Y CA -0.178 57.909 58.100 -0.022 0.000 1.049 101 Y CB 2.635 41.079 38.460 -0.026 0.000 1.296 101 Y HN 0.920 nan 8.280 nan 0.000 0.470 102 G N -0.157 108.752 108.800 0.181 0.000 2.682 102 G HA2 0.553 4.493 3.960 -0.034 0.000 0.290 102 G HA3 0.553 4.493 3.960 -0.034 0.000 0.290 102 G C -2.278 172.696 174.900 0.123 0.000 1.425 102 G CA -0.789 44.389 45.100 0.131 0.000 0.807 102 G HN 0.405 nan 8.290 nan 0.000 0.482 103 V N 0.864 120.876 119.914 0.164 0.000 2.394 103 V HA 0.404 4.504 4.120 -0.034 0.000 0.282 103 V C -0.019 176.106 176.094 0.051 0.000 1.031 103 V CA -0.678 61.689 62.300 0.112 0.000 0.881 103 V CB 1.292 33.235 31.823 0.200 0.000 0.982 103 V HN 0.679 nan 8.190 nan 0.000 0.451 104 L N 5.775 126.973 121.223 -0.042 0.000 2.360 104 L HA 0.304 4.624 4.340 -0.034 0.000 0.276 104 L C 0.594 177.402 176.870 -0.104 0.000 1.121 104 L CA 0.793 55.602 54.840 -0.052 0.000 0.845 104 L CB 0.445 42.462 42.059 -0.070 0.000 1.143 104 L HN 0.613 nan 8.230 nan 0.000 0.452 105 L N 4.836 126.043 121.223 -0.027 0.000 2.362 105 L HA 0.589 4.909 4.340 -0.034 0.000 0.204 105 L C 0.599 177.397 176.870 -0.119 0.000 1.060 105 L CA 0.432 55.264 54.840 -0.014 0.000 0.827 105 L CB -0.212 41.901 42.059 0.091 0.000 1.027 105 L HN 0.758 nan 8.230 nan 0.000 0.474 106 A N -0.288 122.464 122.820 -0.113 0.000 2.597 106 A HA 0.584 4.883 4.320 -0.034 0.000 0.292 106 A C -0.745 176.720 177.584 -0.198 0.000 1.057 106 A CA -0.248 51.669 52.037 -0.200 0.000 0.674 106 A CB 1.010 19.840 19.000 -0.284 0.000 1.278 106 A HN 0.038 nan 8.150 nan 0.000 0.416 107 T N -1.022 113.391 114.554 -0.236 0.000 2.885 107 T HA 0.806 5.136 4.350 -0.034 0.000 0.285 107 T C -0.370 174.144 174.700 -0.309 0.000 1.019 107 T CA -0.379 61.617 62.100 -0.173 0.000 1.010 107 T CB 1.092 69.912 68.868 -0.080 0.000 1.022 107 T HN 0.698 nan 8.240 nan 0.000 0.466 108 H N 0.218 119.277 119.070 -0.018 0.000 2.676 108 H HA 0.420 4.977 4.556 0.003 0.000 0.352 108 H C 0.596 175.917 175.328 -0.012 0.000 1.193 108 H CA -0.571 55.468 56.048 -0.014 0.000 1.243 108 H CB 1.255 31.011 29.762 -0.009 0.000 1.751 108 H HN 0.821 nan 8.280 nan 0.000 0.567 109 D N -0.917 119.560 120.400 0.127 0.000 2.363 109 D HA -0.125 4.494 4.640 -0.034 0.000 0.220 109 D C 0.445 176.776 176.300 0.051 0.000 0.994 109 D CA 0.308 54.343 54.000 0.059 0.000 0.890 109 D CB -0.086 40.739 40.800 0.041 0.000 0.906 109 D HN 0.603 nan 8.370 nan 0.000 0.530 110 D N -0.204 120.235 120.400 0.066 0.000 2.336 110 D HA -0.018 4.602 4.640 -0.034 0.000 0.228 110 D C -0.099 176.221 176.300 0.034 0.000 1.120 110 D CA -0.317 53.704 54.000 0.035 0.000 0.839 110 D CB -0.415 40.394 40.800 0.014 0.000 0.932 110 D HN -0.054 nan 8.370 nan 0.000 0.509 111 D N 0.037 120.465 120.400 0.047 0.000 3.012 111 D HA -0.166 4.454 4.640 -0.034 0.000 0.222 111 D C 0.098 176.425 176.300 0.045 0.000 1.167 111 D CA 1.466 55.488 54.000 0.037 0.000 0.854 111 D CB -1.964 38.847 40.800 0.018 0.000 1.107 111 D HN 0.590 nan 8.370 nan 0.000 0.421 112 T N -2.729 111.869 114.554 0.072 0.000 2.862 112 T HA 0.679 5.008 4.350 -0.034 0.000 0.276 112 T C 0.532 175.340 174.700 0.180 0.000 0.974 112 T CA -0.359 61.787 62.100 0.077 0.000 0.966 112 T CB 2.638 71.517 68.868 0.018 0.000 1.072 112 T HN 0.257 nan 8.240 nan 0.000 0.538 113 V N -1.980 118.035 119.914 0.168 0.000 2.971 113 V HA 0.635 4.734 4.120 -0.034 0.000 0.309 113 V C -1.570 174.626 176.094 0.170 0.000 1.130 113 V CA -1.213 61.184 62.300 0.161 0.000 0.964 113 V CB 2.081 33.937 31.823 0.054 0.000 1.029 113 V HN 0.868 nan 8.190 nan 0.000 0.427 114 D N 1.832 122.327 120.400 0.158 0.000 2.210 114 D HA 0.715 5.334 4.640 -0.034 0.000 0.249 114 D C -0.592 175.766 176.300 0.097 0.000 1.078 114 D CA 0.063 54.149 54.000 0.144 0.000 0.875 114 D CB 2.010 42.903 40.800 0.154 0.000 1.175 114 D HN 0.563 nan 8.370 nan 0.000 0.440 115 V N 2.793 122.772 119.914 0.108 0.000 2.686 115 V HA 0.259 4.358 4.120 -0.034 0.000 0.306 115 V C -0.868 175.323 176.094 0.162 0.000 1.065 115 V CA -0.964 61.401 62.300 0.109 0.000 0.894 115 V CB 2.146 34.002 31.823 0.054 0.000 1.004 115 V HN 0.372 nan 8.190 nan 0.000 0.424 116 F N 3.804 123.800 119.950 0.077 0.000 2.390 116 F HA 0.681 5.187 4.527 -0.035 0.000 0.361 116 F C 0.298 176.148 175.800 0.083 0.000 1.124 116 F CA 0.476 58.535 58.000 0.097 0.000 1.149 116 F CB 1.049 40.134 39.000 0.143 0.000 1.160 116 F HN 0.544 nan 8.300 nan 0.000 0.501 117 T N 3.039 117.373 114.554 -0.368 0.000 2.923 117 T HA 0.334 4.663 4.350 -0.034 0.000 0.311 117 T C -0.140 174.375 174.700 -0.308 0.000 1.183 117 T CA -0.290 61.690 62.100 -0.200 0.000 1.020 117 T CB 1.316 70.143 68.868 -0.069 0.000 1.165 117 T HN 0.534 nan 8.240 nan 0.000 0.482 118 S N 1.809 117.410 115.700 -0.164 0.000 3.581 118 S HA -0.171 4.279 4.470 -0.034 0.000 0.354 118 S C 1.252 175.730 174.600 -0.203 0.000 1.059 118 S CA 1.811 59.932 58.200 -0.131 0.000 1.060 118 S CB -1.706 61.434 63.200 -0.099 0.000 0.908 118 S HN 2.189 nan 8.310 nan 0.000 0.475 119 G N -0.320 108.295 108.800 -0.307 0.000 2.168 119 G HA2 -0.323 3.617 3.960 -0.034 0.000 0.257 119 G HA3 -0.323 3.617 3.960 -0.034 0.000 0.257 119 G C -0.066 174.534 174.900 -0.500 0.000 0.997 119 G CA 0.853 45.797 45.100 -0.260 0.000 0.708 119 G HN 0.762 nan 8.290 nan 0.000 0.520 120 R N -0.838 119.120 120.500 -0.903 0.000 2.740 120 R HA 0.505 4.825 4.340 -0.034 0.000 0.273 120 R C -0.257 175.742 176.300 -0.503 0.000 0.998 120 R CA -0.956 54.858 56.100 -0.477 0.000 0.900 120 R CB 1.427 31.606 30.300 -0.202 0.000 1.223 120 R HN 0.122 nan 8.270 nan 0.000 0.466 121 K N 2.990 123.384 120.400 -0.009 0.000 2.322 121 K HA 0.316 4.616 4.320 -0.034 0.000 0.283 121 K C -0.733 175.894 176.600 0.046 0.000 1.042 121 K CA 0.314 56.689 56.287 0.147 0.000 0.958 121 K CB 0.659 33.317 32.500 0.263 0.000 0.984 121 K HN 0.441 nan 8.250 nan 0.000 0.473 122 M N 2.866 122.492 119.600 0.042 0.000 2.593 122 M HA 0.361 4.821 4.480 -0.034 0.000 0.290 122 M C -0.775 175.552 176.300 0.046 0.000 1.244 122 M CA -0.977 54.335 55.300 0.021 0.000 0.857 122 M CB 2.548 35.136 32.600 -0.019 0.000 1.738 122 M HN 0.449 nan 8.290 nan 0.000 0.461 123 R N 1.792 122.308 120.500 0.025 0.000 2.295 123 R HA 0.776 5.095 4.340 -0.034 0.000 0.324 123 R C -1.834 174.468 176.300 0.003 0.000 0.968 123 R CA -0.240 55.873 56.100 0.022 0.000 0.837 123 R CB 0.884 31.163 30.300 -0.036 0.000 1.133 123 R HN 0.667 nan 8.270 nan 0.000 0.450 124 L N 2.635 123.869 121.223 0.017 0.000 2.354 124 L HA 0.547 4.866 4.340 -0.034 0.000 0.264 124 L C 0.340 177.213 176.870 0.005 0.000 1.008 124 L CA -1.126 53.716 54.840 0.003 0.000 0.819 124 L CB 2.317 44.377 42.059 0.003 0.000 1.339 124 L HN 0.739 nan 8.230 nan 0.000 0.420 125 T N -2.218 112.332 114.554 -0.007 0.000 2.881 125 T HA 0.538 4.867 4.350 -0.034 0.000 0.278 125 T C -0.221 174.475 174.700 -0.006 0.000 0.982 125 T CA -0.570 61.527 62.100 -0.005 0.000 0.989 125 T CB 1.420 70.280 68.868 -0.012 0.000 1.058 125 T HN 0.560 nan 8.240 nan 0.000 0.529 126 C N 2.003 121.300 119.300 -0.005 0.000 2.529 126 C HA 0.805 5.244 4.460 -0.034 0.000 0.329 126 C C 1.038 176.020 174.990 -0.013 0.000 1.194 126 C CA -0.801 58.211 59.018 -0.009 0.000 1.779 126 C CB 1.325 29.062 27.740 -0.005 0.000 2.322 126 C HN 1.165 nan 8.230 nan 0.000 0.500 127 S N 1.948 117.637 115.700 -0.018 0.000 2.600 127 S HA 0.232 4.682 4.470 -0.034 0.000 0.265 127 S C -1.773 172.819 174.600 -0.013 0.000 1.325 127 S CA -0.439 57.750 58.200 -0.018 0.000 1.002 127 S CB 0.311 63.498 63.200 -0.022 0.000 0.921 127 S HN 0.610 nan 8.310 nan 0.000 0.554 128 P HA -0.038 nan 4.420 nan 0.000 0.219 128 P C 0.865 178.160 177.300 -0.009 0.000 1.146 128 P CA 1.069 64.164 63.100 -0.009 0.000 0.808 128 P CB -0.154 31.540 31.700 -0.009 0.000 0.779 129 N N -1.020 117.674 118.700 -0.011 0.000 2.521 129 N HA -0.002 4.718 4.740 -0.034 0.000 0.188 129 N C 0.089 175.592 175.510 -0.012 0.000 1.146 129 N CA 0.270 53.313 53.050 -0.011 0.000 0.893 129 N CB -0.225 38.254 38.487 -0.013 0.000 0.975 129 N HN -0.001 nan 8.380 nan 0.000 0.451 130 I N 0.843 121.406 120.570 -0.012 0.000 2.331 130 I HA 0.061 4.211 4.170 -0.034 0.000 0.292 130 I C -0.070 176.042 176.117 -0.009 0.000 0.998 130 I CA -0.481 60.811 61.300 -0.013 0.000 1.267 130 I CB 1.113 39.104 38.000 -0.015 0.000 1.386 130 I HN -0.021 nan 8.210 nan 0.000 0.476 131 D N 5.983 126.379 120.400 -0.008 0.000 2.517 131 D HA 0.281 4.901 4.640 -0.034 0.000 0.220 131 D C 1.157 177.453 176.300 -0.006 0.000 1.158 131 D CA -0.134 53.863 54.000 -0.005 0.000 0.992 131 D CB 0.893 41.691 40.800 -0.004 0.000 1.058 131 D HN 0.621 nan 8.370 nan 0.000 0.516 132 A N 3.318 126.136 122.820 -0.005 0.000 1.986 132 A HA -0.150 4.150 4.320 -0.034 0.000 0.220 132 A C 2.131 179.709 177.584 -0.009 0.000 1.171 132 A CA 1.743 53.776 52.037 -0.006 0.000 0.640 132 A CB -0.477 18.525 19.000 0.003 0.000 0.811 132 A HN 0.574 nan 8.150 nan 0.000 0.451 133 A N -0.098 122.718 122.820 -0.006 0.000 2.172 133 A HA 0.067 4.367 4.320 -0.034 0.000 0.216 133 A C 2.125 179.707 177.584 -0.004 0.000 1.154 133 A CA 1.766 53.798 52.037 -0.008 0.000 0.701 133 A CB -0.585 18.413 19.000 -0.004 0.000 0.789 133 A HN 1.024 nan 8.150 nan 0.000 0.465 134 S N -1.023 114.675 115.700 -0.003 0.000 2.539 134 S HA 0.381 4.831 4.470 -0.034 0.000 0.221 134 S C 0.405 175.007 174.600 0.003 0.000 0.987 134 S CA -0.535 57.667 58.200 0.003 0.000 0.929 134 S CB -0.525 62.678 63.200 0.004 0.000 0.832 134 S HN 0.339 nan 8.310 nan 0.000 0.492 135 L N 1.695 122.914 121.223 -0.007 0.000 2.483 135 L HA 0.283 4.603 4.340 -0.034 0.000 0.275 135 L C 0.345 177.219 176.870 0.006 0.000 1.220 135 L CA 0.151 54.982 54.840 -0.015 0.000 0.833 135 L CB 0.250 42.291 42.059 -0.028 0.000 1.102 135 L HN 0.137 nan 8.230 nan 0.000 0.490 136 K N 1.786 122.198 120.400 0.020 0.000 2.259 136 K HA 0.359 4.659 4.320 -0.034 0.000 0.249 136 K C -0.839 175.816 176.600 0.092 0.000 0.942 136 K CA -1.028 55.315 56.287 0.093 0.000 0.816 136 K CB 1.622 34.246 32.500 0.207 0.000 1.155 136 K HN 0.306 nan 8.250 nan 0.000 0.428 137 K N 0.884 121.355 120.400 0.118 0.000 2.451 137 K HA 0.047 4.346 4.320 -0.034 0.000 0.280 137 K C 0.899 177.568 176.600 0.115 0.000 1.020 137 K CA 0.839 57.186 56.287 0.099 0.000 1.008 137 K CB 0.731 33.341 32.500 0.183 0.000 0.917 137 K HN 0.986 nan 8.250 nan 0.000 0.478 138 G N 1.944 110.552 108.800 -0.320 0.000 2.195 138 G HA2 -0.300 3.639 3.960 -0.034 0.000 0.246 138 G HA3 -0.300 3.639 3.960 -0.034 0.000 0.246 138 G C 0.265 175.233 174.900 0.113 0.000 0.984 138 G CA 0.176 45.017 45.100 -0.431 0.000 0.633 138 G HN 0.607 nan 8.290 nan 0.000 0.525 139 Q N 1.273 121.034 119.800 -0.065 0.000 2.364 139 Q HA 0.443 4.763 4.340 -0.034 0.000 0.267 139 Q C 0.197 176.042 176.000 -0.260 0.000 0.999 139 Q CA 0.444 55.972 55.803 -0.458 0.000 0.886 139 Q CB 0.304 28.796 28.738 -0.410 0.000 1.243 139 Q HN 0.253 nan 8.270 nan 0.000 0.415 140 T N 3.246 117.614 114.554 -0.310 0.000 2.888 140 T HA 0.298 4.628 4.350 -0.034 0.000 0.301 140 T C -0.427 174.235 174.700 -0.062 0.000 1.001 140 T CA -0.394 61.624 62.100 -0.137 0.000 1.147 140 T CB 0.341 69.115 68.868 -0.156 0.000 0.931 140 T HN 0.463 nan 8.240 nan 0.000 0.541 141 V N 2.042 121.970 119.914 0.025 0.000 2.769 141 V HA 0.719 4.819 4.120 -0.034 0.000 0.312 141 V C -0.256 175.882 176.094 0.074 0.000 1.061 141 V CA -1.471 60.846 62.300 0.028 0.000 0.931 141 V CB 1.865 33.681 31.823 -0.011 0.000 1.010 141 V HN 0.792 nan 8.190 nan 0.000 0.433 142 R N 2.811 123.298 120.500 -0.022 0.000 2.428 142 R HA 0.778 5.098 4.340 -0.034 0.000 0.294 142 R C -1.345 174.832 176.300 -0.204 0.000 1.000 142 R CA -0.692 55.250 56.100 -0.263 0.000 0.960 142 R CB 1.285 31.391 30.300 -0.323 0.000 1.076 142 R HN 0.897 nan 8.270 nan 0.000 0.475 143 L N 4.432 125.502 121.223 -0.254 0.000 2.356 143 L HA 0.381 4.700 4.340 -0.034 0.000 0.277 143 L C -0.265 176.511 176.870 -0.158 0.000 0.996 143 L CA -1.321 53.426 54.840 -0.155 0.000 0.822 143 L CB 1.736 43.724 42.059 -0.117 0.000 1.256 143 L HN 0.794 nan 8.230 nan 0.000 0.413 144 N N 1.111 119.745 118.700 -0.110 0.000 2.322 144 N HA 0.038 4.758 4.740 -0.034 0.000 0.270 144 N C 0.517 175.982 175.510 -0.075 0.000 1.286 144 N CA -0.332 52.662 53.050 -0.093 0.000 0.948 144 N CB 0.462 38.908 38.487 -0.069 0.000 1.164 144 N HN 0.539 nan 8.380 nan 0.000 0.551 145 E N -1.193 118.971 120.200 -0.060 0.000 2.153 145 E HA -0.124 4.206 4.350 -0.034 0.000 0.194 145 E C 1.295 177.870 176.600 -0.041 0.000 0.988 145 E CA 1.334 57.706 56.400 -0.048 0.000 0.811 145 E CB -0.257 29.420 29.700 -0.038 0.000 0.746 145 E HN 0.700 nan 8.360 nan 0.000 0.466 146 A N 0.468 123.265 122.820 -0.039 0.000 2.235 146 A HA 0.027 4.327 4.320 -0.034 0.000 0.208 146 A C 1.125 178.687 177.584 -0.036 0.000 1.172 146 A CA 0.262 52.279 52.037 -0.034 0.000 0.786 146 A CB -0.364 18.618 19.000 -0.030 0.000 0.804 146 A HN 0.351 nan 8.150 nan 0.000 0.479 147 L N -1.133 120.064 121.223 -0.044 0.000 4.089 147 L HA -0.174 4.146 4.340 -0.034 0.000 0.408 147 L C -0.169 176.677 176.870 -0.039 0.000 1.184 147 L CA 0.308 55.121 54.840 -0.044 0.000 0.947 147 L CB -2.873 39.163 42.059 -0.039 0.000 2.066 147 L HN 0.301 nan 8.230 nan 0.000 0.851 148 T N 0.439 114.969 114.554 -0.041 0.000 2.869 148 T HA 0.410 4.740 4.350 -0.034 0.000 0.295 148 T C 0.666 175.339 174.700 -0.045 0.000 0.987 148 T CA -0.443 61.635 62.100 -0.036 0.000 1.109 148 T CB 2.024 70.871 68.868 -0.034 0.000 0.932 148 T HN 0.044 nan 8.240 nan 0.000 0.518 149 V N 4.763 124.656 119.914 -0.036 0.000 2.479 149 V HA 0.093 4.193 4.120 -0.034 0.000 0.281 149 V C 1.286 177.355 176.094 -0.042 0.000 1.031 149 V CA 0.178 62.454 62.300 -0.040 0.000 1.038 149 V CB 0.629 32.437 31.823 -0.025 0.000 0.981 149 V HN 0.897 nan 8.190 nan 0.000 0.478 150 V N 1.187 121.068 119.914 -0.055 0.000 3.502 150 V HA 0.531 4.630 4.120 -0.034 0.000 0.288 150 V C 0.283 176.349 176.094 -0.045 0.000 1.461 150 V CA 0.208 62.478 62.300 -0.050 0.000 1.029 150 V CB 0.178 31.966 31.823 -0.060 0.000 0.843 150 V HN 0.827 nan 8.190 nan 0.000 0.438 151 E N 0.049 120.221 120.200 -0.046 0.000 2.400 151 E HA 0.685 5.015 4.350 -0.034 0.000 0.285 151 E C -1.266 175.318 176.600 -0.027 0.000 1.005 151 E CA -0.137 56.243 56.400 -0.032 0.000 0.816 151 E CB 2.289 31.972 29.700 -0.029 0.000 1.220 151 E HN 0.477 nan 8.360 nan 0.000 0.426 152 A N 1.934 124.736 122.820 -0.030 0.000 2.312 152 A HA 0.884 5.184 4.320 -0.034 0.000 0.328 152 A C 0.047 177.599 177.584 -0.054 0.000 1.158 152 A CA 0.337 52.344 52.037 -0.049 0.000 0.821 152 A CB 1.530 20.495 19.000 -0.059 0.000 1.170 152 A HN 0.604 nan 8.150 nan 0.000 0.490 153 G N -0.596 108.146 108.800 -0.097 0.000 3.252 153 G HA2 0.586 4.526 3.960 -0.034 0.000 0.181 153 G HA3 0.586 4.526 3.960 -0.034 0.000 0.181 153 G C 0.502 175.276 174.900 -0.209 0.000 1.187 153 G CA 0.529 45.566 45.100 -0.104 0.000 0.886 153 G HN 1.103 nan 8.290 nan 0.000 0.615 154 T N -2.066 112.361 114.554 -0.211 0.000 3.485 154 T HA 0.642 4.972 4.350 -0.034 0.000 0.237 154 T C -0.282 174.048 174.700 -0.617 0.000 0.947 154 T CA -0.118 61.818 62.100 -0.272 0.000 1.490 154 T CB 0.153 69.009 68.868 -0.021 0.000 2.655 154 T HN 0.194 nan 8.240 nan 0.000 0.416 155 F N 0.605 120.515 119.950 -0.066 0.000 2.588 155 F HA 0.478 4.985 4.527 -0.034 0.000 0.314 155 F C 0.210 175.825 175.800 -0.308 0.000 1.069 155 F CA -1.252 56.673 58.000 -0.124 0.000 0.931 155 F CB 1.599 40.620 39.000 0.034 0.000 1.260 155 F HN 0.463 nan 8.300 nan 0.000 0.465 156 E N 0.646 120.540 120.200 -0.509 0.000 2.502 156 E HA 0.210 4.539 4.350 -0.034 0.000 0.261 156 E C 0.033 176.425 176.600 -0.347 0.000 0.974 156 E CA 0.334 56.377 56.400 -0.595 0.000 0.936 156 E CB 0.823 29.861 29.700 -1.104 0.000 0.926 156 E HN 0.732 nan 8.360 nan 0.000 0.459 157 A N 3.139 125.846 122.820 -0.188 0.000 2.508 157 A HA 0.195 4.494 4.320 -0.034 0.000 0.250 157 A C 0.104 177.657 177.584 -0.051 0.000 1.208 157 A CA -0.054 51.935 52.037 -0.079 0.000 0.960 157 A CB 0.566 19.533 19.000 -0.055 0.000 1.099 157 A HN 0.341 nan 8.150 nan 0.000 0.542 158 V N -4.437 115.437 119.914 -0.066 0.000 3.078 158 V HA 1.000 5.099 4.120 -0.034 0.000 0.311 158 V C 0.027 176.114 176.094 -0.011 0.000 1.138 158 V CA -0.128 62.155 62.300 -0.030 0.000 1.007 158 V CB 1.054 32.857 31.823 -0.033 0.000 1.045 158 V HN 1.609 nan 8.190 nan 0.000 0.432 159 G N 1.271 110.079 108.800 0.014 0.000 2.302 159 G HA2 0.176 4.116 3.960 -0.034 0.000 0.276 159 G HA3 0.176 4.116 3.960 -0.034 0.000 0.276 159 G C -0.842 174.085 174.900 0.045 0.000 1.316 159 G CA -0.213 44.909 45.100 0.036 0.000 0.988 159 G HN 1.392 nan 8.290 nan 0.000 0.479 160 E N -0.181 120.056 120.200 0.060 0.000 2.392 160 E HA 0.369 4.698 4.350 -0.034 0.000 0.264 160 E C -0.133 176.507 176.600 0.066 0.000 1.024 160 E CA -0.384 56.048 56.400 0.054 0.000 0.903 160 E CB 0.339 30.079 29.700 0.067 0.000 0.963 160 E HN 0.326 nan 8.360 nan 0.000 0.432 161 I N 3.223 123.823 120.570 0.050 0.000 2.412 161 I HA 0.235 4.384 4.170 -0.034 0.000 0.296 161 I C -0.113 176.035 176.117 0.052 0.000 0.987 161 I CA -0.372 60.958 61.300 0.050 0.000 1.180 161 I CB 1.313 39.334 38.000 0.036 0.000 1.340 161 I HN 0.467 nan 8.210 nan 0.000 0.455 162 S N 3.290 119.016 115.700 0.042 0.000 2.671 162 S HA 0.582 5.032 4.470 -0.034 0.000 0.299 162 S C -0.276 174.333 174.600 0.015 0.000 1.116 162 S CA -0.569 57.650 58.200 0.031 0.000 0.912 162 S CB 2.214 65.425 63.200 0.019 0.000 1.130 162 S HN 0.573 nan 8.310 nan 0.000 0.501 163 T N 2.396 116.954 114.554 0.006 0.000 2.767 163 T HA 0.366 4.696 4.350 -0.034 0.000 0.288 163 T C -0.338 174.351 174.700 -0.017 0.000 0.963 163 T CA -0.416 61.682 62.100 -0.003 0.000 1.019 163 T CB 0.593 69.460 68.868 -0.002 0.000 0.923 163 T HN 0.378 nan 8.240 nan 0.000 0.468 164 L N 4.281 125.491 121.223 -0.021 0.000 2.477 164 L HA 0.261 4.580 4.340 -0.034 0.000 0.272 164 L C 1.436 178.287 176.870 -0.031 0.000 1.157 164 L CA 0.368 55.189 54.840 -0.032 0.000 0.889 164 L CB 0.094 42.134 42.059 -0.032 0.000 1.158 164 L HN 0.639 nan 8.230 nan 0.000 0.473 165 R N 3.548 124.025 120.500 -0.039 0.000 2.048 165 R HA 0.143 4.462 4.340 -0.034 0.000 0.221 165 R C -0.371 175.906 176.300 -0.038 0.000 1.174 165 R CA 1.083 57.161 56.100 -0.037 0.000 0.971 165 R CB 0.299 30.574 30.300 -0.041 0.000 0.863 165 R HN 0.862 nan 8.270 nan 0.000 0.439 166 E N -0.206 119.966 120.200 -0.047 0.000 2.392 166 E HA 0.247 4.576 4.350 -0.034 0.000 0.279 166 E C -1.093 175.473 176.600 -0.057 0.000 0.964 166 E CA -0.756 55.616 56.400 -0.046 0.000 0.777 166 E CB 1.324 30.999 29.700 -0.042 0.000 1.249 166 E HN 0.068 nan 8.360 nan 0.000 0.449 167 I N 2.306 122.844 120.570 -0.053 0.000 2.496 167 I HA 0.071 4.221 4.170 -0.034 0.000 0.285 167 I C 0.074 176.159 176.117 -0.054 0.000 1.080 167 I CA -0.633 60.631 61.300 -0.060 0.000 1.404 167 I CB 0.254 38.219 38.000 -0.058 0.000 1.403 167 I HN 0.398 nan 8.210 nan 0.000 0.539 168 L N 5.276 126.462 121.223 -0.062 0.000 2.474 168 L HA 0.087 4.407 4.340 -0.034 0.000 0.259 168 L C 1.624 178.478 176.870 -0.026 0.000 1.232 168 L CA 0.781 55.589 54.840 -0.052 0.000 0.821 168 L CB 0.253 42.266 42.059 -0.076 0.000 1.108 168 L HN 0.738 nan 8.230 nan 0.000 0.495 169 A N 0.724 123.534 122.820 -0.017 0.000 1.940 169 A HA -0.223 4.077 4.320 -0.034 0.000 0.219 169 A C 1.612 179.212 177.584 0.027 0.000 1.176 169 A CA 1.715 53.752 52.037 0.001 0.000 0.631 169 A CB -0.970 18.030 19.000 -0.001 0.000 0.814 169 A HN 0.941 nan 8.150 nan 0.000 0.446 170 D N -1.761 118.668 120.400 0.048 0.000 2.350 170 D HA 0.176 4.796 4.640 -0.034 0.000 0.216 170 D C 1.303 177.723 176.300 0.200 0.000 0.968 170 D CA 1.177 55.250 54.000 0.121 0.000 0.894 170 D CB -0.861 40.020 40.800 0.136 0.000 0.909 170 D HN 0.900 nan 8.370 nan 0.000 0.520 171 G N -0.235 108.610 108.800 0.075 0.000 2.189 171 G HA2 -0.367 3.572 3.960 -0.034 0.000 0.267 171 G HA3 -0.367 3.572 3.960 -0.034 0.000 0.267 171 G C 0.728 175.503 174.900 -0.209 0.000 0.975 171 G CA 0.751 45.822 45.100 -0.049 0.000 0.644 171 G HN 0.572 nan 8.290 nan 0.000 0.537 172 H N -0.903 118.202 119.070 0.058 0.000 2.986 172 H HA 0.401 4.938 4.556 -0.032 0.000 0.267 172 H C 1.464 176.868 175.328 0.126 0.000 1.072 172 H CA 0.220 56.345 56.048 0.129 0.000 1.202 172 H CB 0.610 30.508 29.762 0.227 0.000 1.535 172 H HN 0.411 nan 8.280 nan 0.000 0.522 173 R N 0.231 120.763 120.500 0.053 0.000 2.854 173 R HA 0.821 5.140 4.340 -0.034 0.000 0.271 173 R C -1.172 175.045 176.300 -0.138 0.000 0.994 173 R CA -0.950 55.060 56.100 -0.149 0.000 0.945 173 R CB 2.394 32.494 30.300 -0.333 0.000 1.194 173 R HN 0.103 nan 8.270 nan 0.000 0.476 174 A N 1.755 124.470 122.820 -0.176 0.000 2.475 174 A HA 0.511 4.811 4.320 -0.034 0.000 0.301 174 A C -1.521 175.977 177.584 -0.144 0.000 1.059 174 A CA -0.686 51.271 52.037 -0.134 0.000 0.710 174 A CB 1.533 20.468 19.000 -0.109 0.000 1.288 174 A HN 0.643 nan 8.150 nan 0.000 0.408 175 L N 2.982 124.138 121.223 -0.111 0.000 2.264 175 L HA 0.680 5.000 4.340 -0.034 0.000 0.289 175 L C -0.487 176.335 176.870 -0.081 0.000 1.044 175 L CA -0.660 54.119 54.840 -0.101 0.000 0.807 175 L CB 1.140 43.148 42.059 -0.086 0.000 1.192 175 L HN 0.736 nan 8.230 nan 0.000 0.425 176 V N 3.009 122.876 119.914 -0.079 0.000 2.864 176 V HA 0.687 4.786 4.120 -0.034 0.000 0.314 176 V C -0.661 175.405 176.094 -0.047 0.000 1.073 176 V CA -0.662 61.604 62.300 -0.057 0.000 0.956 176 V CB 1.963 33.754 31.823 -0.053 0.000 1.023 176 V HN 0.397 nan 8.190 nan 0.000 0.435 177 V N 2.974 122.868 119.914 -0.033 0.000 2.444 177 V HA 0.792 4.892 4.120 -0.034 0.000 0.294 177 V C 0.928 177.013 176.094 -0.014 0.000 1.022 177 V CA 0.427 62.709 62.300 -0.031 0.000 0.850 177 V CB 0.939 32.745 31.823 -0.030 0.000 0.992 177 V HN 1.312 nan 8.190 nan 0.000 0.426 178 G N 1.804 110.593 108.800 -0.020 0.000 2.525 178 G HA2 0.303 4.242 3.960 -0.034 0.000 0.287 178 G HA3 0.303 4.242 3.960 -0.034 0.000 0.287 178 G C 0.737 175.637 174.900 -0.000 0.000 1.350 178 G CA 0.282 45.392 45.100 0.016 0.000 1.039 178 G HN 1.059 nan 8.290 nan 0.000 0.513 179 H N -2.623 116.446 119.070 -0.002 0.000 2.457 179 H HA 0.258 4.794 4.556 -0.034 0.000 0.294 179 H C 1.591 176.918 175.328 -0.002 0.000 1.064 179 H CA 1.407 57.455 56.048 -0.000 0.000 1.330 179 H CB 0.131 29.895 29.762 0.003 0.000 1.395 179 H HN 0.397 nan 8.280 nan 0.000 0.541 180 A N 0.464 122.901 122.820 -0.638 0.000 2.708 180 A HA 0.217 4.517 4.320 -0.034 0.000 0.293 180 A C -0.036 177.423 177.584 -0.208 0.000 1.303 180 A CA 0.130 51.927 52.037 -0.400 0.000 0.949 180 A CB -0.259 18.442 19.000 -0.499 0.000 1.121 180 A HN 0.444 nan 8.150 nan 0.000 0.542 181 D N 0.353 120.667 120.400 -0.143 0.000 3.059 181 D HA -0.151 4.469 4.640 -0.034 0.000 0.220 181 D C 0.253 176.500 176.300 -0.088 0.000 1.169 181 D CA 1.518 55.465 54.000 -0.088 0.000 0.902 181 D CB -0.885 39.876 40.800 -0.064 0.000 1.116 181 D HN 0.845 nan 8.370 nan 0.000 0.417 182 E N 0.899 121.030 120.200 -0.114 0.000 2.344 182 E HA 0.168 4.498 4.350 -0.034 0.000 0.270 182 E C 0.010 176.572 176.600 -0.063 0.000 1.021 182 E CA 0.331 56.679 56.400 -0.086 0.000 0.887 182 E CB 0.919 30.564 29.700 -0.090 0.000 0.997 182 E HN 0.297 nan 8.360 nan 0.000 0.429 183 E N 2.833 122.999 120.200 -0.057 0.000 2.202 183 E HA 0.520 4.849 4.350 -0.034 0.000 0.272 183 E C -0.283 176.280 176.600 -0.062 0.000 0.951 183 E CA -0.723 55.643 56.400 -0.057 0.000 0.813 183 E CB 1.721 31.388 29.700 -0.055 0.000 1.151 183 E HN 0.403 nan 8.360 nan 0.000 0.398 184 R N 0.676 121.133 120.500 -0.073 0.000 2.710 184 R HA 0.467 4.786 4.340 -0.034 0.000 0.270 184 R C -1.395 174.831 176.300 -0.122 0.000 1.021 184 R CA -0.818 55.227 56.100 -0.092 0.000 0.889 184 R CB 1.837 32.086 30.300 -0.084 0.000 1.243 184 R HN 0.229 nan 8.270 nan 0.000 0.464 185 V N 2.208 122.024 119.914 -0.164 0.000 2.483 185 V HA 0.577 4.677 4.120 -0.034 0.000 0.295 185 V C -0.189 175.728 176.094 -0.294 0.000 1.035 185 V CA -0.601 61.563 62.300 -0.227 0.000 0.896 185 V CB 1.731 33.396 31.823 -0.264 0.000 0.986 185 V HN 0.596 nan 8.190 nan 0.000 0.447 186 V N 0.523 120.239 119.914 -0.331 0.000 3.040 186 V HA 0.679 4.779 4.120 -0.034 0.000 0.312 186 V C -1.034 174.766 176.094 -0.489 0.000 1.115 186 V CA -1.308 60.758 62.300 -0.391 0.000 0.998 186 V CB 1.694 33.367 31.823 -0.251 0.000 1.042 186 V HN 0.821 nan 8.190 nan 0.000 0.433 187 W N 1.531 122.499 121.300 -0.553 0.000 2.150 187 W HA 0.641 5.281 4.660 -0.034 0.000 0.341 187 W C -0.045 176.104 176.519 -0.617 0.000 1.276 187 W CA -0.553 56.370 57.345 -0.703 0.000 1.238 187 W CB 0.638 29.288 29.460 -1.351 0.000 1.128 187 W HN 0.494 nan 8.180 nan 0.000 0.581 188 L N 3.540 124.735 121.223 -0.046 0.000 2.264 188 L HA 0.465 4.784 4.340 -0.034 0.000 0.289 188 L C 0.700 177.669 176.870 0.165 0.000 1.044 188 L CA -0.992 53.846 54.840 -0.003 0.000 0.807 188 L CB 0.415 42.465 42.059 -0.016 0.000 1.192 188 L HN 0.533 nan 8.230 nan 0.000 0.425 189 A N 2.128 125.078 122.820 0.216 0.000 2.507 189 A HA 0.009 4.309 4.320 -0.034 0.000 0.235 189 A C 0.927 178.573 177.584 0.103 0.000 1.070 189 A CA -0.274 51.930 52.037 0.278 0.000 0.768 189 A CB 0.173 19.257 19.000 0.141 0.000 1.011 189 A HN 0.832 nan 8.150 nan 0.000 0.502 190 D N 1.466 121.954 120.400 0.147 0.000 2.133 190 D HA -0.125 4.494 4.640 -0.034 0.000 0.195 190 D C -0.545 175.753 176.300 -0.003 0.000 0.997 190 D CA 2.185 56.245 54.000 0.100 0.000 0.840 190 D CB -1.074 39.821 40.800 0.159 0.000 0.947 190 D HN 0.497 nan 8.370 nan 0.000 0.452 191 P HA -0.064 nan 4.420 nan 0.000 0.225 191 P C 1.755 178.994 177.300 -0.103 0.000 1.148 191 P CA 0.627 63.652 63.100 -0.126 0.000 0.779 191 P CB -0.027 31.514 31.700 -0.265 0.000 0.780 192 L N -0.211 120.951 121.223 -0.102 0.000 2.291 192 L HA -0.001 4.318 4.340 -0.034 0.000 0.214 192 L C 2.189 179.022 176.870 -0.063 0.000 1.120 192 L CA 1.114 55.910 54.840 -0.074 0.000 0.799 192 L CB -0.500 41.522 42.059 -0.062 0.000 0.925 192 L HN 0.010 nan 8.230 nan 0.000 0.446 193 I N -3.843 116.690 120.570 -0.062 0.000 3.947 193 I HA 0.384 4.534 4.170 -0.034 0.000 0.327 193 I C 0.777 176.858 176.117 -0.058 0.000 1.519 193 I CA -0.678 60.574 61.300 -0.080 0.000 1.122 193 I CB -0.012 37.903 38.000 -0.142 0.000 1.146 193 I HN -0.104 nan 8.210 nan 0.000 0.442 194 A N 1.557 124.358 122.820 -0.033 0.000 2.546 194 A HA 0.102 4.402 4.320 -0.034 0.000 0.243 194 A C 1.138 178.713 177.584 -0.015 0.000 1.063 194 A CA 0.124 52.153 52.037 -0.013 0.000 0.757 194 A CB 0.100 19.098 19.000 -0.004 0.000 0.991 194 A HN 0.587 nan 8.150 nan 0.000 0.503 195 E N 1.051 121.247 120.200 -0.006 0.000 2.265 195 E HA -0.177 4.153 4.350 -0.034 0.000 0.196 195 E C 0.685 177.281 176.600 -0.005 0.000 0.996 195 E CA 1.180 57.575 56.400 -0.007 0.000 0.832 195 E CB 0.086 29.787 29.700 0.002 0.000 0.756 195 E HN 0.893 nan 8.360 nan 0.000 0.491 196 D N 0.267 120.666 120.400 -0.002 0.000 2.340 196 D HA -0.053 4.566 4.640 -0.034 0.000 0.220 196 D C 0.506 176.803 176.300 -0.004 0.000 1.039 196 D CA -0.014 53.985 54.000 -0.001 0.000 0.866 196 D CB -0.053 40.749 40.800 0.003 0.000 0.913 196 D HN 0.118 nan 8.370 nan 0.000 0.523 197 L N 1.972 123.190 121.223 -0.009 0.000 2.456 197 L HA 0.192 4.511 4.340 -0.034 0.000 0.272 197 L C -1.622 175.242 176.870 -0.011 0.000 1.189 197 L CA -1.387 53.446 54.840 -0.012 0.000 0.846 197 L CB 0.204 42.252 42.059 -0.018 0.000 1.111 197 L HN -0.078 nan 8.230 nan 0.000 0.475 198 P HA 0.185 nan 4.420 nan 0.000 0.275 198 P C -1.547 175.747 177.300 -0.010 0.000 1.266 198 P CA -0.469 62.626 63.100 -0.008 0.000 0.793 198 P CB 0.700 32.397 31.700 -0.006 0.000 1.074 210 R N 2.177 122.676 120.500 -0.001 0.000 2.459 210 R HA 0.602 4.921 4.340 -0.034 0.000 0.281 210 R C -2.606 173.691 176.300 -0.004 0.000 1.050 210 R CA -1.576 54.523 56.100 -0.002 0.000 1.055 210 R CB 0.173 30.472 30.300 -0.002 0.000 1.045 210 R HN 0.254 nan 8.270 nan 0.000 0.495 211 P HA -0.056 nan 4.420 nan 0.000 0.263 211 P C -0.869 176.425 177.300 -0.010 0.000 1.175 211 P CA 0.367 63.462 63.100 -0.009 0.000 0.761 211 P CB 0.521 32.216 31.700 -0.009 0.000 0.794 212 R N 0.176 120.668 120.500 -0.014 0.000 2.728 212 R HA 0.479 4.799 4.340 -0.034 0.000 0.274 212 R C -1.078 175.210 176.300 -0.020 0.000 1.030 212 R CA -1.385 54.706 56.100 -0.015 0.000 0.876 212 R CB 0.798 31.091 30.300 -0.012 0.000 1.259 212 R HN 0.081 nan 8.270 nan 0.000 0.468 213 K N 1.274 121.662 120.400 -0.021 0.000 2.485 213 K HA 0.130 4.429 4.320 -0.034 0.000 0.277 213 K C -0.370 176.214 176.600 -0.026 0.000 0.990 213 K CA -0.245 56.027 56.287 -0.026 0.000 0.994 213 K CB 0.456 32.941 32.500 -0.024 0.000 0.906 213 K HN 0.475 nan 8.250 nan 0.000 0.488 214 L N 4.464 125.667 121.223 -0.032 0.000 2.439 214 L HA 0.226 4.546 4.340 -0.034 0.000 0.269 214 L C 0.712 177.565 176.870 -0.028 0.000 1.179 214 L CA 0.127 54.948 54.840 -0.031 0.000 0.828 214 L CB 0.624 42.660 42.059 -0.038 0.000 1.106 214 L HN 0.677 nan 8.230 nan 0.000 0.467 215 R N 2.207 122.692 120.500 -0.024 0.000 2.795 215 R HA 0.430 4.749 4.340 -0.034 0.000 0.275 215 R C -2.549 173.737 176.300 -0.022 0.000 0.981 215 R CA -2.062 54.024 56.100 -0.022 0.000 0.917 215 R CB 1.986 32.276 30.300 -0.018 0.000 1.202 215 R HN 0.290 nan 8.270 nan 0.000 0.469 216 P HA -0.076 nan 4.420 nan 0.000 0.264 216 P C 0.584 177.874 177.300 -0.018 0.000 1.179 216 P CA 1.266 64.352 63.100 -0.022 0.000 0.763 216 P CB 0.469 32.156 31.700 -0.022 0.000 0.806 217 G N 1.562 110.352 108.800 -0.017 0.000 2.234 217 G HA2 -0.196 3.743 3.960 -0.034 0.000 0.235 217 G HA3 -0.196 3.743 3.960 -0.034 0.000 0.235 217 G C -0.018 174.876 174.900 -0.009 0.000 0.997 217 G CA -0.230 44.863 45.100 -0.012 0.000 0.623 217 G HN 0.518 nan 8.290 nan 0.000 0.514 218 D N 1.411 121.804 120.400 -0.012 0.000 2.443 218 D HA 0.459 5.079 4.640 -0.034 0.000 0.239 218 D C 0.563 176.861 176.300 -0.005 0.000 1.136 218 D CA 0.663 54.657 54.000 -0.009 0.000 0.879 218 D CB 1.060 41.853 40.800 -0.012 0.000 1.195 218 D HN 0.215 nan 8.370 nan 0.000 0.443 219 S N 1.319 117.020 115.700 0.002 0.000 2.475 219 S HA 0.426 4.875 4.470 -0.034 0.000 0.281 219 S C 0.129 174.737 174.600 0.014 0.000 1.198 219 S CA -0.717 57.488 58.200 0.009 0.000 1.063 219 S CB 0.522 63.730 63.200 0.013 0.000 0.972 219 S HN 0.199 nan 8.310 nan 0.000 0.486 220 L N 3.166 124.400 121.223 0.017 0.000 2.329 220 L HA 0.521 4.841 4.340 -0.034 0.000 0.279 220 L C -0.448 176.456 176.870 0.058 0.000 1.014 220 L CA -1.098 53.759 54.840 0.028 0.000 0.814 220 L CB 1.246 43.309 42.059 0.007 0.000 1.257 220 L HN 0.448 nan 8.230 nan 0.000 0.424 221 L N 4.939 126.218 121.223 0.095 0.000 2.410 221 L HA 0.444 4.763 4.340 -0.034 0.000 0.273 221 L C -0.222 176.784 176.870 0.227 0.000 1.144 221 L CA 0.206 55.138 54.840 0.154 0.000 0.863 221 L CB 1.018 43.184 42.059 0.177 0.000 1.140 221 L HN 0.427 nan 8.230 nan 0.000 0.463 222 V N 1.592 121.628 119.914 0.204 0.000 2.962 222 V HA 0.674 4.774 4.120 -0.034 0.000 0.313 222 V C -1.100 175.156 176.094 0.271 0.000 1.099 222 V CA -0.792 61.612 62.300 0.173 0.000 0.971 222 V CB 1.970 33.826 31.823 0.054 0.000 1.028 222 V HN 0.770 nan 8.190 nan 0.000 0.430 223 D N 2.247 122.834 120.400 0.311 0.000 2.454 223 D HA 0.337 4.957 4.640 -0.034 0.000 0.247 223 D C 1.125 177.488 176.300 0.104 0.000 1.129 223 D CA 0.378 54.539 54.000 0.270 0.000 0.877 223 D CB 1.956 43.031 40.800 0.458 0.000 1.082 223 D HN 0.920 nan 8.370 nan 0.000 0.537 224 T N 1.100 115.688 114.554 0.057 0.000 3.035 224 T HA -0.056 4.274 4.350 -0.034 0.000 0.268 224 T C 1.427 176.096 174.700 -0.052 0.000 1.109 224 T CA 0.556 62.654 62.100 -0.003 0.000 1.119 224 T CB 0.241 69.117 68.868 0.013 0.000 0.900 224 T HN 0.131 nan 8.240 nan 0.000 0.503 225 K N 1.931 122.302 120.400 -0.049 0.000 2.021 225 K HA 0.307 4.606 4.320 -0.034 0.000 0.205 225 K C 2.670 178.864 176.600 -0.676 0.000 1.047 225 K CA 1.319 57.529 56.287 -0.128 0.000 0.943 225 K CB -1.017 31.560 32.500 0.128 0.000 0.725 225 K HN 0.468 nan 8.250 nan 0.000 0.439 226 A N 0.523 122.918 122.820 -0.708 0.000 2.119 226 A HA 0.121 4.421 4.320 -0.034 0.000 0.217 226 A C 1.269 178.699 177.584 -0.258 0.000 1.153 226 A CA 1.291 52.781 52.037 -0.912 0.000 0.692 226 A CB -0.572 18.325 19.000 -0.172 0.000 0.799 226 A HN 0.432 nan 8.150 nan 0.000 0.458 227 G N -2.430 106.286 108.800 -0.141 0.000 2.256 227 G HA2 -0.260 3.680 3.960 -0.034 0.000 0.272 227 G HA3 -0.260 3.680 3.960 -0.034 0.000 0.272 227 G C -0.283 174.565 174.900 -0.087 0.000 1.076 227 G CA 0.464 45.506 45.100 -0.097 0.000 0.882 227 G HN 0.520 nan 8.290 nan 0.000 0.497 228 Y N -0.647 119.560 120.300 -0.156 0.000 2.512 228 Y HA 0.654 5.182 4.550 -0.036 0.000 0.348 228 Y C 0.285 175.841 175.900 -0.574 0.000 0.990 228 Y CA -0.073 57.820 58.100 -0.345 0.000 1.033 228 Y CB 2.310 40.442 38.460 -0.547 0.000 1.259 228 Y HN 0.618 nan 8.280 nan 0.000 0.461 229 A N 2.468 125.054 122.820 -0.391 0.000 2.337 229 A HA 0.696 4.996 4.320 -0.034 0.000 0.329 229 A C -1.123 176.236 177.584 -0.376 0.000 1.146 229 A CA -0.287 51.569 52.037 -0.302 0.000 0.800 229 A CB 0.355 19.273 19.000 -0.137 0.000 1.220 229 A HN 0.776 nan 8.150 nan 0.000 0.472 230 F N -0.014 119.995 119.950 0.098 0.000 2.699 230 F HA 0.360 4.865 4.527 -0.035 0.000 0.295 230 F C 0.790 176.558 175.800 -0.053 0.000 1.052 230 F CA 0.342 58.369 58.000 0.046 0.000 1.239 230 F CB 0.738 39.796 39.000 0.096 0.000 1.018 230 F HN 0.604 nan 8.300 nan 0.000 0.627 231 E N 0.597 120.894 120.200 0.162 0.000 2.354 231 E HA 0.253 4.582 4.350 -0.034 0.000 0.283 231 E C -1.070 175.559 176.600 0.048 0.000 0.938 231 E CA -0.760 55.684 56.400 0.073 0.000 0.777 231 E CB 1.843 31.597 29.700 0.089 0.000 1.222 231 E HN -0.037 nan 8.360 nan 0.000 0.423 232 R N 4.760 125.269 120.500 0.016 0.000 2.347 232 R HA 0.232 4.551 4.340 -0.034 0.000 0.304 232 R C -0.390 175.919 176.300 0.015 0.000 1.072 232 R CA -0.220 55.886 56.100 0.011 0.000 0.980 232 R CB 0.381 30.679 30.300 -0.003 0.000 0.986 232 R HN 0.365 nan 8.270 nan 0.000 0.448 233 I N 7.623 128.204 120.570 0.018 0.000 2.330 233 I HA 0.304 4.453 4.170 -0.034 0.000 0.289 233 I C -2.020 174.104 176.117 0.010 0.000 1.001 233 I CA -3.022 58.288 61.300 0.017 0.000 1.193 233 I CB 1.051 39.065 38.000 0.023 0.000 1.345 233 I HN 0.487 nan 8.210 nan 0.000 0.461 234 P HA 0.270 nan 4.420 nan 0.000 0.271 234 P C -0.606 176.697 177.300 0.005 0.000 1.218 234 P CA -0.364 62.739 63.100 0.004 0.000 0.780 234 P CB 0.872 32.574 31.700 0.003 0.000 0.901 235 K N 1.399 121.802 120.400 0.004 0.000 2.426 235 K HA 0.630 4.930 4.320 -0.034 0.000 0.254 235 K C -0.425 176.177 176.600 0.002 0.000 0.936 235 K CA -0.769 55.520 56.287 0.004 0.000 0.801 235 K CB 2.340 34.843 32.500 0.004 0.000 1.139 235 K HN 0.509 nan 8.250 nan 0.000 0.424 236 A N 2.679 125.500 122.820 0.002 0.000 2.406 236 A HA 0.102 4.401 4.320 -0.034 0.000 0.243 236 A C 0.037 177.622 177.584 0.001 0.000 1.082 236 A CA -0.158 51.880 52.037 0.002 0.000 0.786 236 A CB 0.226 19.227 19.000 0.002 0.000 1.029 236 A HN 0.596 nan 8.150 nan 0.000 0.495 237 E N 0.768 120.969 120.200 0.001 0.000 2.376 237 E HA 0.042 4.372 4.350 -0.034 0.000 0.266 237 E C 1.388 177.989 176.600 0.001 0.000 1.009 237 E CA 0.126 56.526 56.400 0.001 0.000 0.902 237 E CB 1.308 31.008 29.700 0.000 0.000 0.972 237 E HN 0.556 nan 8.360 nan 0.000 0.439 238 V N 4.444 124.359 119.914 0.001 0.000 2.380 238 V HA -0.282 3.818 4.120 -0.034 0.000 0.251 238 V C 1.909 178.004 176.094 0.001 0.000 1.063 238 V CA 2.478 64.779 62.300 0.001 0.000 1.055 238 V CB -0.253 31.571 31.823 0.002 0.000 0.657 238 V HN 0.702 nan 8.190 nan 0.000 0.455 239 E N -0.772 119.429 120.200 0.001 0.000 2.204 239 E HA -0.239 4.091 4.350 -0.034 0.000 0.194 239 E C 1.645 178.245 176.600 0.000 0.000 0.989 239 E CA 1.578 57.978 56.400 0.001 0.000 0.824 239 E CB -0.614 29.087 29.700 0.000 0.000 0.756 239 E HN 0.660 nan 8.360 nan 0.000 0.477 240 D N 1.119 121.519 120.400 0.001 0.000 2.162 240 D HA 0.028 4.648 4.640 -0.034 0.000 0.203 240 D C 2.306 178.606 176.300 0.001 0.000 0.967 240 D CA 0.498 54.498 54.000 0.000 0.000 0.840 240 D CB -0.046 40.754 40.800 0.000 0.000 0.972 240 D HN 0.210 nan 8.370 nan 0.000 0.482 241 L N 0.456 121.680 121.223 0.001 0.000 2.056 241 L HA -0.111 4.208 4.340 -0.034 0.000 0.207 241 L C 2.535 179.406 176.870 0.001 0.000 1.078 241 L CA 0.529 55.369 54.840 0.001 0.000 0.749 241 L CB -0.368 41.692 42.059 0.001 0.000 0.901 241 L HN -0.086 nan 8.230 nan 0.000 0.433 242 V N 0.116 120.030 119.914 0.001 0.000 2.343 242 V HA -0.301 3.799 4.120 -0.034 0.000 0.247 242 V C 2.449 178.543 176.094 0.000 0.000 1.051 242 V CA 1.589 63.889 62.300 0.001 0.000 1.036 242 V CB -0.331 31.493 31.823 0.001 0.000 0.654 242 V HN 0.342 nan 8.190 nan 0.000 0.451 243 L N -0.250 120.973 121.223 0.000 0.000 2.012 243 L HA -0.251 4.069 4.340 -0.034 0.000 0.210 243 L C 2.666 179.536 176.870 0.000 0.000 1.073 243 L CA 2.266 57.106 54.840 0.000 0.000 0.748 243 L CB -0.466 41.594 42.059 0.000 0.000 0.891 243 L HN 0.454 nan 8.230 nan 0.000 0.431 244 E N 0.013 120.214 120.200 0.000 0.000 2.085 244 E HA -0.314 4.015 4.350 -0.034 0.000 0.194 244 E C 2.035 178.636 176.600 0.000 0.000 0.994 244 E CA 1.619 58.019 56.400 0.000 0.000 0.801 244 E CB 0.022 29.723 29.700 0.000 0.000 0.743 244 E HN 0.431 nan 8.360 nan 0.000 0.453 245 E N -0.012 120.189 120.200 0.000 0.000 2.077 245 E HA -0.190 4.139 4.350 -0.034 0.000 0.193 245 E C 2.054 178.654 176.600 0.000 0.000 0.989 245 E CA 1.119 57.519 56.400 0.000 0.000 0.800 245 E CB 0.033 29.734 29.700 0.000 0.000 0.746 245 E HN 0.337 nan 8.360 nan 0.000 0.452 246 L N 0.117 121.340 121.223 0.000 0.000 2.298 246 L HA 0.097 4.417 4.340 -0.034 0.000 0.209 246 L C 1.403 178.274 176.870 0.000 0.000 1.084 246 L CA -0.265 54.575 54.840 0.000 0.000 0.816 246 L CB 0.225 42.285 42.059 0.000 0.000 0.967 246 L HN 0.001 nan 8.230 nan 0.000 0.460 247 V N 0.000 119.914 119.914 0.000 0.000 2.409 247 V HA 0.000 4.100 4.120 -0.034 0.000 0.244 247 V CA 0.000 62.300 62.300 0.000 0.000 1.235 247 V CB 0.000 31.823 31.823 0.000 0.000 1.184 247 V HN 0.000 nan 8.190 nan 0.000 0.556