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_A DATA FIRST_RESID 98 DATA SEQUENCE PSGYGVLLAT HDDDTVDVFT SGRKMRLTCS PNIDAASLKK GQTVRLNEAL DATA SEQUENCE TVVEAGTFEA VGEISTLREI LADGHRALVV GHADEERVVW LADPLIAEDL DATA SEQUENCE PDGLPEALND DTRPRKLRPG 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 0.000 177.262 177.300 -0.063 0.000 1.155 98 P CA 0.000 63.080 63.100 -0.033 0.000 0.800 98 P CB 0.000 31.687 31.700 -0.021 0.000 0.726 99 S N -0.406 115.238 115.700 -0.094 0.000 2.536 99 S HA 0.883 5.354 4.470 0.002 0.000 0.298 99 S C 0.058 174.519 174.600 -0.232 0.000 1.083 99 S CA -0.224 57.868 58.200 -0.180 0.000 0.995 99 S CB 2.003 65.046 63.200 -0.263 0.000 1.058 99 S HN 0.802 nan 8.310 nan 0.000 0.488 100 G N 0.338 108.981 108.800 -0.261 0.000 2.705 100 G HA2 0.729 4.690 3.960 0.002 0.000 0.299 100 G HA3 0.729 4.690 3.960 0.002 0.000 0.299 100 G C -1.836 172.784 174.900 -0.467 0.000 1.315 100 G CA -0.437 44.529 45.100 -0.225 0.000 1.045 100 G HN 0.537 nan 8.290 nan 0.000 0.517 101 Y N -1.896 118.396 120.300 -0.013 0.000 2.576 101 Y HA 0.672 5.223 4.550 0.001 0.000 0.346 101 Y C 0.645 176.546 175.900 0.002 0.000 1.018 101 Y CA -0.167 57.926 58.100 -0.013 0.000 1.050 101 Y CB 2.709 41.160 38.460 -0.016 0.000 1.280 101 Y HN 0.886 nan 8.280 nan 0.000 0.474 102 G N -0.016 108.898 108.800 0.191 0.000 2.727 102 G HA2 0.579 4.540 3.960 0.002 0.000 0.289 102 G HA3 0.579 4.540 3.960 0.002 0.000 0.289 102 G C -2.153 172.834 174.900 0.145 0.000 1.418 102 G CA -0.825 44.366 45.100 0.151 0.000 0.818 102 G HN 0.406 nan 8.290 nan 0.000 0.486 103 V N 0.719 120.741 119.914 0.180 0.000 2.427 103 V HA 0.390 4.511 4.120 0.002 0.000 0.286 103 V C -0.106 176.030 176.094 0.069 0.000 1.034 103 V CA -0.681 61.698 62.300 0.133 0.000 0.893 103 V CB 1.378 33.339 31.823 0.231 0.000 0.982 103 V HN 0.662 nan 8.190 nan 0.000 0.452 104 L N 5.830 127.034 121.223 -0.031 0.000 2.369 104 L HA 0.282 4.623 4.340 0.002 0.000 0.279 104 L C 0.661 177.450 176.870 -0.137 0.000 1.108 104 L CA 0.762 55.568 54.840 -0.057 0.000 0.852 104 L CB 0.286 42.297 42.059 -0.080 0.000 1.169 104 L HN 0.615 nan 8.230 nan 0.000 0.452 105 L N 4.998 126.204 121.223 -0.028 0.000 2.221 105 L HA 0.488 4.829 4.340 0.002 0.000 0.202 105 L C 0.732 177.542 176.870 -0.100 0.000 1.074 105 L CA 0.540 55.390 54.840 0.017 0.000 0.795 105 L CB -0.339 41.809 42.059 0.148 0.000 0.960 105 L HN 0.769 nan 8.230 nan 0.000 0.458 106 A N -0.397 122.358 122.820 -0.109 0.000 2.594 106 A HA 0.591 4.912 4.320 0.002 0.000 0.296 106 A C -0.575 176.874 177.584 -0.224 0.000 1.061 106 A CA -0.383 51.522 52.037 -0.220 0.000 0.689 106 A CB 1.042 19.880 19.000 -0.271 0.000 1.280 106 A HN 0.057 nan 8.150 nan 0.000 0.406 107 T N -0.644 113.730 114.554 -0.300 0.000 2.918 107 T HA 0.848 5.199 4.350 0.002 0.000 0.286 107 T C -0.342 174.097 174.700 -0.435 0.000 1.026 107 T CA -0.385 61.579 62.100 -0.227 0.000 1.031 107 T CB 1.130 69.930 68.868 -0.114 0.000 1.046 107 T HN 0.743 nan 8.240 nan 0.000 0.479 108 H N -0.149 118.907 119.070 -0.023 0.000 2.908 108 H HA 0.472 5.030 4.556 0.002 0.000 0.350 108 H C -0.091 175.228 175.328 -0.015 0.000 1.217 108 H CA -0.822 55.215 56.048 -0.019 0.000 1.168 108 H CB 1.348 31.101 29.762 -0.015 0.000 1.891 108 H HN 0.788 nan 8.280 nan 0.000 0.566 109 D N -1.094 119.381 120.400 0.125 0.000 2.342 109 D HA -0.046 4.595 4.640 0.002 0.000 0.221 109 D C 0.080 176.408 176.300 0.046 0.000 1.101 109 D CA -0.145 53.891 54.000 0.059 0.000 0.837 109 D CB 0.021 40.843 40.800 0.037 0.000 0.938 109 D HN 0.561 nan 8.370 nan 0.000 0.508 110 D N -0.106 120.328 120.400 0.056 0.000 2.491 110 D HA 0.052 4.693 4.640 0.002 0.000 0.228 110 D C -0.236 176.074 176.300 0.016 0.000 1.183 110 D CA -0.468 53.545 54.000 0.022 0.000 0.827 110 D CB -0.268 40.531 40.800 -0.002 0.000 0.989 110 D HN -0.119 nan 8.370 nan 0.000 0.494 111 D N -0.359 120.058 120.400 0.027 0.000 3.076 111 D HA -0.149 4.492 4.640 0.002 0.000 0.218 111 D C -0.305 176.010 176.300 0.024 0.000 1.156 111 D CA 1.633 55.645 54.000 0.020 0.000 0.921 111 D CB -1.716 39.087 40.800 0.006 0.000 1.113 111 D HN 0.601 nan 8.370 nan 0.000 0.418 112 T N -3.141 111.440 114.554 0.046 0.000 2.908 112 T HA 0.757 5.108 4.350 0.002 0.000 0.290 112 T C 0.039 174.830 174.700 0.151 0.000 1.034 112 T CA -0.411 61.718 62.100 0.048 0.000 1.010 112 T CB 2.690 71.544 68.868 -0.023 0.000 1.068 112 T HN 0.322 nan 8.240 nan 0.000 0.481 113 V N -1.113 118.880 119.914 0.132 0.000 2.876 113 V HA 0.645 4.766 4.120 0.002 0.000 0.312 113 V C -1.068 175.125 176.094 0.164 0.000 1.085 113 V CA -1.152 61.248 62.300 0.166 0.000 0.945 113 V CB 1.967 33.826 31.823 0.060 0.000 1.017 113 V HN 0.918 nan 8.190 nan 0.000 0.428 114 D N 1.964 122.480 120.400 0.193 0.000 2.308 114 D HA 0.596 5.237 4.640 0.002 0.000 0.251 114 D C -0.544 175.819 176.300 0.105 0.000 1.127 114 D CA 0.176 54.265 54.000 0.148 0.000 0.876 114 D CB 2.068 42.973 40.800 0.176 0.000 1.176 114 D HN 0.505 nan 8.370 nan 0.000 0.446 115 V N 2.780 122.761 119.914 0.111 0.000 2.760 115 V HA 0.267 4.388 4.120 0.002 0.000 0.309 115 V C -0.732 175.466 176.094 0.174 0.000 1.077 115 V CA -0.978 61.391 62.300 0.116 0.000 0.910 115 V CB 2.141 34.001 31.823 0.062 0.000 1.008 115 V HN 0.368 nan 8.190 nan 0.000 0.424 116 F N 3.584 123.585 119.950 0.087 0.000 2.391 116 F HA 0.697 5.225 4.527 0.002 0.000 0.359 116 F C 0.236 176.090 175.800 0.090 0.000 1.122 116 F CA 0.429 58.492 58.000 0.106 0.000 1.120 116 F CB 1.157 40.249 39.000 0.153 0.000 1.142 116 F HN 0.555 nan 8.300 nan 0.000 0.483 117 T N 3.031 117.387 114.554 -0.330 0.000 2.889 117 T HA 0.311 4.662 4.350 0.002 0.000 0.315 117 T C -0.167 174.368 174.700 -0.276 0.000 1.291 117 T CA -0.316 61.680 62.100 -0.174 0.000 1.028 117 T CB 1.347 70.181 68.868 -0.057 0.000 1.235 117 T HN 0.545 nan 8.240 nan 0.000 0.491 118 S N 1.733 117.351 115.700 -0.136 0.000 3.462 118 S HA -0.176 4.295 4.470 0.002 0.000 0.370 118 S C 1.290 175.785 174.600 -0.175 0.000 1.028 118 S CA 1.863 59.997 58.200 -0.111 0.000 1.119 118 S CB -1.697 61.451 63.200 -0.087 0.000 0.906 118 S HN 2.145 nan 8.310 nan 0.000 0.471 119 G N 0.384 109.026 108.800 -0.263 0.000 2.148 119 G HA2 -0.342 3.619 3.960 0.002 0.000 0.254 119 G HA3 -0.342 3.619 3.960 0.002 0.000 0.254 119 G C -0.129 174.466 174.900 -0.509 0.000 0.981 119 G CA 0.631 45.594 45.100 -0.228 0.000 0.670 119 G HN 1.175 nan 8.290 nan 0.000 0.528 120 R N -1.481 118.450 120.500 -0.948 0.000 2.734 120 R HA 0.673 5.014 4.340 0.002 0.000 0.271 120 R C -0.734 175.234 176.300 -0.554 0.000 1.021 120 R CA -1.079 54.655 56.100 -0.609 0.000 0.893 120 R CB 1.026 31.208 30.300 -0.195 0.000 1.244 120 R HN 0.121 nan 8.270 nan 0.000 0.464 121 K N 2.165 122.528 120.400 -0.062 0.000 2.339 121 K HA 0.285 4.605 4.320 0.002 0.000 0.286 121 K C -0.858 175.760 176.600 0.029 0.000 1.050 121 K CA 0.041 56.396 56.287 0.114 0.000 0.956 121 K CB 0.676 33.323 32.500 0.246 0.000 0.990 121 K HN 0.535 nan 8.250 nan 0.000 0.475 122 M N 3.354 122.969 119.600 0.025 0.000 2.518 122 M HA 0.314 4.795 4.480 0.002 0.000 0.300 122 M C -0.712 175.607 176.300 0.032 0.000 1.175 122 M CA -1.096 54.209 55.300 0.008 0.000 0.890 122 M CB 2.362 34.946 32.600 -0.027 0.000 1.710 122 M HN 0.439 nan 8.290 nan 0.000 0.453 123 R N 2.563 123.072 120.500 0.014 0.000 2.229 123 R HA 0.707 5.048 4.340 0.002 0.000 0.332 123 R C -1.995 174.301 176.300 -0.006 0.000 0.989 123 R CA -0.029 56.076 56.100 0.007 0.000 0.842 123 R CB 0.522 30.802 30.300 -0.034 0.000 1.119 123 R HN 0.697 nan 8.270 nan 0.000 0.456 124 L N 2.671 123.898 121.223 0.007 0.000 2.354 124 L HA 0.495 4.836 4.340 0.002 0.000 0.269 124 L C 0.278 177.147 176.870 -0.002 0.000 1.005 124 L CA -1.119 53.719 54.840 -0.003 0.000 0.819 124 L CB 2.223 44.281 42.059 -0.003 0.000 1.311 124 L HN 0.600 nan 8.230 nan 0.000 0.423 125 T N 0.566 115.113 114.554 -0.011 0.000 2.882 125 T HA 0.311 4.662 4.350 0.002 0.000 0.287 125 T C -0.447 174.247 174.700 -0.009 0.000 1.014 125 T CA -0.178 61.916 62.100 -0.009 0.000 1.049 125 T CB 0.411 69.270 68.868 -0.015 0.000 1.001 125 T HN 0.573 nan 8.240 nan 0.000 0.525 126 C N 2.828 122.125 119.300 -0.005 0.000 2.376 126 C HA 0.660 5.121 4.460 0.002 0.000 0.335 126 C C 0.866 175.848 174.990 -0.012 0.000 1.229 126 C CA -0.895 58.118 59.018 -0.009 0.000 1.867 126 C CB 0.942 28.680 27.740 -0.003 0.000 2.319 126 C HN 0.989 nan 8.230 nan 0.000 0.515 127 S N 2.528 118.218 115.700 -0.017 0.000 2.568 127 S HA 0.106 4.577 4.470 0.002 0.000 0.282 127 S C -1.477 173.115 174.600 -0.013 0.000 1.338 127 S CA -0.464 57.726 58.200 -0.017 0.000 1.045 127 S CB 0.505 63.692 63.200 -0.021 0.000 0.873 127 S HN 0.615 nan 8.310 nan 0.000 0.516 128 P HA -0.036 nan 4.420 nan 0.000 0.223 128 P C 0.794 178.088 177.300 -0.009 0.000 1.144 128 P CA 0.701 63.796 63.100 -0.008 0.000 0.783 128 P CB -0.005 31.691 31.700 -0.008 0.000 0.771 129 N N -0.604 118.089 118.700 -0.011 0.000 2.443 129 N HA -0.070 4.671 4.740 0.002 0.000 0.184 129 N C 0.529 176.033 175.510 -0.011 0.000 1.037 129 N CA 0.793 53.837 53.050 -0.011 0.000 0.896 129 N CB -0.260 38.219 38.487 -0.014 0.000 0.959 129 N HN 0.175 nan 8.380 nan 0.000 0.442 130 I N 1.845 122.408 120.570 -0.012 0.000 2.396 130 I HA -0.000 4.171 4.170 0.002 0.000 0.289 130 I C 0.392 176.505 176.117 -0.008 0.000 1.056 130 I CA -0.740 60.553 61.300 -0.012 0.000 1.365 130 I CB 0.389 38.382 38.000 -0.013 0.000 1.407 130 I HN -0.138 nan 8.210 nan 0.000 0.509 131 D N 5.961 126.356 120.400 -0.008 0.000 2.374 131 D HA 0.283 4.924 4.640 0.002 0.000 0.240 131 D C 0.980 177.277 176.300 -0.005 0.000 1.229 131 D CA -0.193 53.804 54.000 -0.005 0.000 0.895 131 D CB 1.138 41.935 40.800 -0.005 0.000 1.046 131 D HN 0.613 nan 8.370 nan 0.000 0.498 132 A N 3.485 126.303 122.820 -0.003 0.000 2.216 132 A HA 0.113 4.434 4.320 0.002 0.000 0.214 132 A C 1.798 179.380 177.584 -0.004 0.000 1.160 132 A CA 1.142 53.176 52.037 -0.004 0.000 0.725 132 A CB -0.095 18.906 19.000 0.000 0.000 0.784 132 A HN 0.573 nan 8.150 nan 0.000 0.472 133 A N -0.245 122.574 122.820 -0.001 0.000 2.308 133 A HA 0.300 4.621 4.320 0.002 0.000 0.217 133 A C 1.752 179.339 177.584 0.005 0.000 1.216 133 A CA 1.011 53.049 52.037 0.002 0.000 0.864 133 A CB -0.278 18.724 19.000 0.004 0.000 0.902 133 A HN 0.812 nan 8.150 nan 0.000 0.499 134 S N -1.057 114.644 115.700 0.002 0.000 2.603 134 S HA 0.395 4.866 4.470 0.002 0.000 0.232 134 S C 0.193 174.794 174.600 0.001 0.000 1.016 134 S CA -0.377 57.826 58.200 0.005 0.000 0.976 134 S CB -0.400 62.801 63.200 0.001 0.000 0.921 134 S HN 0.275 nan 8.310 nan 0.000 0.516 135 L N 2.078 123.297 121.223 -0.006 0.000 2.380 135 L HA 0.427 4.768 4.340 0.002 0.000 0.273 135 L C -0.071 176.801 176.870 0.003 0.000 1.138 135 L CA -0.068 54.763 54.840 -0.016 0.000 0.832 135 L CB 0.700 42.744 42.059 -0.024 0.000 1.124 135 L HN 0.082 nan 8.230 nan 0.000 0.454 136 K N 3.229 123.635 120.400 0.010 0.000 2.292 136 K HA 0.352 4.673 4.320 0.002 0.000 0.257 136 K C -0.817 175.829 176.600 0.076 0.000 0.940 136 K CA -0.836 55.501 56.287 0.084 0.000 0.811 136 K CB 1.913 34.534 32.500 0.201 0.000 1.120 136 K HN 0.318 nan 8.250 nan 0.000 0.428 137 K N 0.720 121.170 120.400 0.083 0.000 2.484 137 K HA 0.036 4.357 4.320 0.002 0.000 0.280 137 K C 0.960 177.591 176.600 0.052 0.000 1.013 137 K CA 1.187 57.500 56.287 0.043 0.000 1.029 137 K CB 0.364 32.929 32.500 0.107 0.000 0.902 137 K HN 0.904 nan 8.250 nan 0.000 0.481 138 G N 1.482 110.072 108.800 -0.350 0.000 2.234 138 G HA2 -0.312 3.649 3.960 0.002 0.000 0.235 138 G HA3 -0.312 3.649 3.960 0.002 0.000 0.235 138 G C 0.105 175.098 174.900 0.154 0.000 0.997 138 G CA 0.339 45.218 45.100 -0.368 0.000 0.623 138 G HN 0.712 nan 8.290 nan 0.000 0.514 139 Q N 1.144 120.902 119.800 -0.070 0.000 2.417 139 Q HA 0.539 4.880 4.340 0.002 0.000 0.241 139 Q C -0.303 175.565 176.000 -0.220 0.000 1.008 139 Q CA 0.520 56.043 55.803 -0.467 0.000 0.901 139 Q CB 0.546 28.856 28.738 -0.714 0.000 1.259 139 Q HN 0.165 nan 8.270 nan 0.000 0.489 140 T N 2.133 116.542 114.554 -0.242 0.000 2.869 140 T HA 0.428 4.779 4.350 0.002 0.000 0.295 140 T C -0.237 174.444 174.700 -0.031 0.000 0.987 140 T CA -0.443 61.603 62.100 -0.090 0.000 1.109 140 T CB 0.905 69.702 68.868 -0.118 0.000 0.932 140 T HN 0.530 nan 8.240 nan 0.000 0.518 141 V N 1.511 121.460 119.914 0.059 0.000 3.001 141 V HA 0.776 4.897 4.120 0.002 0.000 0.314 141 V C -0.493 175.659 176.094 0.095 0.000 1.099 141 V CA -1.498 60.831 62.300 0.048 0.000 0.989 141 V CB 2.010 33.834 31.823 0.001 0.000 1.040 141 V HN 0.811 nan 8.190 nan 0.000 0.434 142 R N 1.861 122.343 120.500 -0.030 0.000 2.514 142 R HA 0.818 5.159 4.340 0.002 0.000 0.301 142 R C -1.494 174.672 176.300 -0.225 0.000 0.962 142 R CA -0.707 55.208 56.100 -0.308 0.000 0.882 142 R CB 1.578 31.697 30.300 -0.302 0.000 1.143 142 R HN 0.896 nan 8.270 nan 0.000 0.452 143 L N 3.695 124.756 121.223 -0.269 0.000 2.346 143 L HA 0.478 4.819 4.340 0.002 0.000 0.274 143 L C -0.100 176.675 176.870 -0.159 0.000 1.007 143 L CA -1.324 53.420 54.840 -0.161 0.000 0.818 143 L CB 1.736 43.723 42.059 -0.120 0.000 1.284 143 L HN 0.771 nan 8.230 nan 0.000 0.424 144 N N 0.274 118.910 118.700 -0.107 0.000 2.418 144 N HA 0.109 4.850 4.740 0.002 0.000 0.283 144 N C 0.421 175.885 175.510 -0.076 0.000 1.267 144 N CA -0.567 52.429 53.050 -0.091 0.000 0.975 144 N CB 0.289 38.735 38.487 -0.068 0.000 1.167 144 N HN 0.583 nan 8.380 nan 0.000 0.581 145 E N -1.065 119.099 120.200 -0.060 0.000 2.204 145 E HA -0.115 4.236 4.350 0.002 0.000 0.195 145 E C 1.130 177.705 176.600 -0.041 0.000 0.990 145 E CA 1.365 57.736 56.400 -0.048 0.000 0.821 145 E CB -0.280 29.397 29.700 -0.039 0.000 0.750 145 E HN 0.687 nan 8.360 nan 0.000 0.477 146 A N 0.950 123.746 122.820 -0.040 0.000 2.235 146 A HA 0.077 4.398 4.320 0.002 0.000 0.208 146 A C 1.198 178.760 177.584 -0.037 0.000 1.172 146 A CA 0.151 52.167 52.037 -0.034 0.000 0.786 146 A CB -0.474 18.508 19.000 -0.030 0.000 0.804 146 A HN 0.325 nan 8.150 nan 0.000 0.479 147 L N -1.451 119.745 121.223 -0.045 0.000 4.291 147 L HA -0.181 4.160 4.340 0.002 0.000 0.413 147 L C -0.008 176.837 176.870 -0.041 0.000 1.162 147 L CA 0.344 55.156 54.840 -0.046 0.000 0.961 147 L CB -2.938 39.097 42.059 -0.040 0.000 2.095 147 L HN 0.289 nan 8.230 nan 0.000 0.838 148 T N 0.837 115.366 114.554 -0.042 0.000 2.884 148 T HA 0.369 4.720 4.350 0.002 0.000 0.298 148 T C 0.706 175.378 174.700 -0.046 0.000 0.998 148 T CA -0.360 61.718 62.100 -0.038 0.000 1.124 148 T CB 1.850 70.697 68.868 -0.034 0.000 0.931 148 T HN 0.061 nan 8.240 nan 0.000 0.531 149 V N 5.270 125.162 119.914 -0.037 0.000 2.446 149 V HA 0.054 4.175 4.120 0.002 0.000 0.276 149 V C 1.390 177.459 176.094 -0.041 0.000 1.030 149 V CA 0.121 62.397 62.300 -0.040 0.000 1.033 149 V CB 0.418 32.227 31.823 -0.024 0.000 0.993 149 V HN 0.896 nan 8.190 nan 0.000 0.477 150 V N 1.271 121.151 119.914 -0.056 0.000 3.621 150 V HA 0.465 4.586 4.120 0.002 0.000 0.263 150 V C 0.454 176.523 176.094 -0.043 0.000 1.272 150 V CA 0.383 62.653 62.300 -0.050 0.000 1.080 150 V CB 0.037 31.823 31.823 -0.062 0.000 0.816 150 V HN 0.830 nan 8.190 nan 0.000 0.451 151 E N -0.339 119.836 120.200 -0.043 0.000 2.380 151 E HA 0.695 5.045 4.350 0.002 0.000 0.281 151 E C -1.592 174.996 176.600 -0.019 0.000 0.999 151 E CA -0.198 56.186 56.400 -0.027 0.000 0.800 151 E CB 2.305 31.993 29.700 -0.020 0.000 1.228 151 E HN 0.426 nan 8.360 nan 0.000 0.436 152 A N 1.661 124.468 122.820 -0.022 0.000 2.365 152 A HA 0.874 5.195 4.320 0.002 0.000 0.318 152 A C -0.191 177.363 177.584 -0.050 0.000 1.091 152 A CA 0.217 52.231 52.037 -0.039 0.000 0.763 152 A CB 1.689 20.660 19.000 -0.050 0.000 1.248 152 A HN 0.590 nan 8.150 nan 0.000 0.442 153 G N -0.190 108.558 108.800 -0.086 0.000 3.252 153 G HA2 0.632 4.593 3.960 0.002 0.000 0.181 153 G HA3 0.632 4.593 3.960 0.002 0.000 0.181 153 G C 0.354 175.129 174.900 -0.208 0.000 1.187 153 G CA 0.456 45.496 45.100 -0.099 0.000 0.886 153 G HN 0.994 nan 8.290 nan 0.000 0.615 154 T N -1.613 112.812 114.554 -0.215 0.000 3.405 154 T HA 0.650 5.001 4.350 0.002 0.000 0.282 154 T C -0.552 173.834 174.700 -0.523 0.000 1.198 154 T CA -0.227 61.711 62.100 -0.271 0.000 0.959 154 T CB 0.306 69.127 68.868 -0.078 0.000 2.368 154 T HN 0.158 nan 8.240 nan 0.000 0.519 155 F N 0.541 120.447 119.950 -0.074 0.000 2.577 155 F HA 0.442 4.970 4.527 0.001 0.000 0.318 155 F C 0.360 175.974 175.800 -0.309 0.000 1.065 155 F CA -1.206 56.714 58.000 -0.135 0.000 0.929 155 F CB 1.433 40.438 39.000 0.009 0.000 1.237 155 F HN 0.463 nan 8.300 nan 0.000 0.468 156 E N 0.759 120.670 120.200 -0.483 0.000 2.502 156 E HA 0.183 4.534 4.350 0.002 0.000 0.261 156 E C 0.032 176.421 176.600 -0.351 0.000 0.974 156 E CA 0.360 56.401 56.400 -0.599 0.000 0.936 156 E CB 0.727 29.743 29.700 -1.141 0.000 0.926 156 E HN 0.730 nan 8.360 nan 0.000 0.459 157 A N 3.270 125.976 122.820 -0.191 0.000 2.508 157 A HA 0.198 4.519 4.320 0.002 0.000 0.250 157 A C 0.132 177.685 177.584 -0.052 0.000 1.208 157 A CA -0.029 51.961 52.037 -0.078 0.000 0.960 157 A CB 0.573 19.543 19.000 -0.050 0.000 1.099 157 A HN 0.350 nan 8.150 nan 0.000 0.542 158 V N -4.562 115.310 119.914 -0.070 0.000 3.130 158 V HA 1.007 5.128 4.120 0.002 0.000 0.310 158 V C 0.072 176.158 176.094 -0.013 0.000 1.158 158 V CA -0.171 62.111 62.300 -0.031 0.000 1.029 158 V CB 1.038 32.841 31.823 -0.033 0.000 1.057 158 V HN 1.681 nan 8.190 nan 0.000 0.436 159 G N 0.877 109.685 108.800 0.015 0.000 2.315 159 G HA2 0.171 4.132 3.960 0.002 0.000 0.296 159 G HA3 0.171 4.132 3.960 0.002 0.000 0.296 159 G C -0.896 174.037 174.900 0.055 0.000 1.289 159 G CA -0.188 44.938 45.100 0.043 0.000 0.996 159 G HN 1.413 nan 8.290 nan 0.000 0.487 160 E N -0.440 119.805 120.200 0.075 0.000 2.383 160 E HA 0.433 4.783 4.350 0.002 0.000 0.264 160 E C -0.175 176.473 176.600 0.079 0.000 1.050 160 E CA -0.583 55.859 56.400 0.070 0.000 0.896 160 E CB 0.434 30.185 29.700 0.086 0.000 0.982 160 E HN 0.328 nan 8.360 nan 0.000 0.424 161 I N 2.991 123.598 120.570 0.062 0.000 2.377 161 I HA 0.248 4.419 4.170 0.002 0.000 0.293 161 I C -0.194 175.960 176.117 0.061 0.000 0.987 161 I CA -0.370 60.964 61.300 0.057 0.000 1.185 161 I CB 1.232 39.256 38.000 0.040 0.000 1.341 161 I HN 0.442 nan 8.210 nan 0.000 0.455 162 S N 3.342 119.070 115.700 0.047 0.000 2.599 162 S HA 0.581 5.052 4.470 0.002 0.000 0.294 162 S C -0.264 174.345 174.600 0.015 0.000 1.094 162 S CA -0.567 57.653 58.200 0.033 0.000 0.931 162 S CB 2.131 65.341 63.200 0.015 0.000 1.093 162 S HN 0.574 nan 8.310 nan 0.000 0.488 163 T N 2.515 117.073 114.554 0.006 0.000 2.771 163 T HA 0.339 4.690 4.350 0.002 0.000 0.291 163 T C -0.213 174.477 174.700 -0.017 0.000 0.954 163 T CA -0.409 61.690 62.100 -0.003 0.000 1.045 163 T CB 0.489 69.356 68.868 -0.002 0.000 0.917 163 T HN 0.381 nan 8.240 nan 0.000 0.484 164 L N 4.172 125.383 121.223 -0.021 0.000 2.513 164 L HA 0.224 4.565 4.340 0.002 0.000 0.272 164 L C 1.440 178.291 176.870 -0.031 0.000 1.187 164 L CA 0.466 55.287 54.840 -0.031 0.000 0.895 164 L CB 0.115 42.155 42.059 -0.031 0.000 1.147 164 L HN 0.630 nan 8.230 nan 0.000 0.483 165 R N 3.186 123.664 120.500 -0.038 0.000 2.062 165 R HA 0.165 4.506 4.340 0.002 0.000 0.218 165 R C -0.469 175.809 176.300 -0.037 0.000 1.161 165 R CA 0.997 57.075 56.100 -0.035 0.000 0.994 165 R CB 0.374 30.651 30.300 -0.039 0.000 0.888 165 R HN 0.874 nan 8.270 nan 0.000 0.442 166 E N -0.234 119.939 120.200 -0.045 0.000 2.390 166 E HA 0.240 4.591 4.350 0.002 0.000 0.280 166 E C -1.142 175.426 176.600 -0.053 0.000 0.992 166 E CA -0.702 55.671 56.400 -0.044 0.000 0.790 166 E CB 1.298 30.973 29.700 -0.040 0.000 1.248 166 E HN 0.030 nan 8.360 nan 0.000 0.447 167 I N 2.021 122.561 120.570 -0.050 0.000 2.529 167 I HA 0.093 4.263 4.170 0.002 0.000 0.284 167 I C 0.007 176.094 176.117 -0.050 0.000 1.082 167 I CA -0.614 60.653 61.300 -0.055 0.000 1.406 167 I CB 0.354 38.323 38.000 -0.051 0.000 1.405 167 I HN 0.379 nan 8.210 nan 0.000 0.548 168 L N 4.835 126.025 121.223 -0.056 0.000 2.475 168 L HA 0.220 4.561 4.340 0.002 0.000 0.253 168 L C 1.538 178.394 176.870 -0.024 0.000 1.198 168 L CA 0.660 55.471 54.840 -0.049 0.000 0.814 168 L CB 0.630 42.647 42.059 -0.071 0.000 1.134 168 L HN 0.744 nan 8.230 nan 0.000 0.478 169 A N 0.682 123.492 122.820 -0.017 0.000 1.986 169 A HA -0.244 4.077 4.320 0.002 0.000 0.220 169 A C 1.618 179.216 177.584 0.024 0.000 1.171 169 A CA 1.891 53.928 52.037 -0.001 0.000 0.640 169 A CB -0.943 18.055 19.000 -0.002 0.000 0.811 169 A HN 0.936 nan 8.150 nan 0.000 0.451 170 D N -1.963 118.464 120.400 0.044 0.000 2.348 170 D HA 0.176 4.817 4.640 0.002 0.000 0.216 170 D C 1.334 177.738 176.300 0.174 0.000 0.970 170 D CA 1.268 55.335 54.000 0.111 0.000 0.889 170 D CB -0.826 40.053 40.800 0.131 0.000 0.912 170 D HN 0.946 nan 8.370 nan 0.000 0.524 171 G N -0.160 108.682 108.800 0.069 0.000 2.179 171 G HA2 -0.360 3.601 3.960 0.002 0.000 0.260 171 G HA3 -0.360 3.601 3.960 0.002 0.000 0.260 171 G C 0.827 175.642 174.900 -0.141 0.000 0.977 171 G CA 0.668 45.748 45.100 -0.033 0.000 0.641 171 G HN 0.560 nan 8.290 nan 0.000 0.533 172 H N -0.585 118.523 119.070 0.063 0.000 2.874 172 H HA 0.408 4.965 4.556 0.002 0.000 0.264 172 H C 1.482 176.883 175.328 0.123 0.000 1.007 172 H CA 0.329 56.456 56.048 0.131 0.000 1.207 172 H CB 0.564 30.469 29.762 0.238 0.000 1.487 172 H HN 0.411 nan 8.280 nan 0.000 0.505 173 R N 0.250 120.790 120.500 0.066 0.000 2.854 173 R HA 0.799 5.140 4.340 0.002 0.000 0.271 173 R C -1.109 175.114 176.300 -0.128 0.000 0.996 173 R CA -0.945 55.075 56.100 -0.133 0.000 0.961 173 R CB 2.321 32.418 30.300 -0.337 0.000 1.182 173 R HN 0.086 nan 8.270 nan 0.000 0.479 174 A N 1.998 124.718 122.820 -0.166 0.000 2.435 174 A HA 0.484 4.804 4.320 0.002 0.000 0.304 174 A C -1.235 176.264 177.584 -0.141 0.000 1.064 174 A CA -0.712 51.249 52.037 -0.127 0.000 0.727 174 A CB 1.356 20.294 19.000 -0.104 0.000 1.284 174 A HN 0.661 nan 8.150 nan 0.000 0.415 175 L N 3.318 124.476 121.223 -0.110 0.000 2.260 175 L HA 0.583 4.924 4.340 0.002 0.000 0.289 175 L C -0.395 176.427 176.870 -0.080 0.000 1.057 175 L CA -0.537 54.243 54.840 -0.099 0.000 0.811 175 L CB 0.877 42.887 42.059 -0.083 0.000 1.184 175 L HN 0.692 nan 8.230 nan 0.000 0.429 176 V N 3.126 122.992 119.914 -0.080 0.000 2.864 176 V HA 0.705 4.826 4.120 0.002 0.000 0.314 176 V C -0.607 175.456 176.094 -0.052 0.000 1.073 176 V CA -0.651 61.614 62.300 -0.059 0.000 0.956 176 V CB 2.029 33.819 31.823 -0.056 0.000 1.023 176 V HN 0.374 nan 8.190 nan 0.000 0.435 177 V N 2.638 122.530 119.914 -0.037 0.000 2.531 177 V HA 0.845 4.966 4.120 0.002 0.000 0.301 177 V C 0.793 176.874 176.094 -0.021 0.000 1.034 177 V CA 0.456 62.734 62.300 -0.036 0.000 0.865 177 V CB 1.130 32.934 31.823 -0.032 0.000 0.995 177 V HN 1.341 nan 8.190 nan 0.000 0.424 178 G N 1.511 110.290 108.800 -0.036 0.000 2.642 178 G HA2 0.417 4.378 3.960 0.002 0.000 0.291 178 G HA3 0.417 4.378 3.960 0.002 0.000 0.291 178 G C 0.713 175.600 174.900 -0.022 0.000 1.345 178 G CA 0.228 45.325 45.100 -0.006 0.000 1.043 178 G HN 0.997 nan 8.290 nan 0.000 0.528 179 H N -1.607 117.461 119.070 -0.002 0.000 2.289 179 H HA 0.034 4.591 4.556 0.001 0.000 0.296 179 H C 1.912 177.238 175.328 -0.003 0.000 1.091 179 H CA 1.557 57.604 56.048 -0.001 0.000 1.274 179 H CB -0.172 29.591 29.762 0.002 0.000 1.364 179 H HN 0.430 nan 8.280 nan 0.000 0.490 180 A N 0.555 123.175 122.820 -0.333 0.000 2.579 180 A HA 0.124 4.445 4.320 0.002 0.000 0.273 180 A C -0.025 177.482 177.584 -0.129 0.000 1.363 180 A CA 0.286 52.221 52.037 -0.169 0.000 0.953 180 A CB -0.454 18.423 19.000 -0.205 0.000 1.034 180 A HN 0.533 nan 8.150 nan 0.000 0.536 181 D N 0.042 120.382 120.400 -0.100 0.000 3.076 181 D HA -0.137 4.504 4.640 0.002 0.000 0.218 181 D C 0.112 176.359 176.300 -0.088 0.000 1.156 181 D CA 1.533 55.490 54.000 -0.072 0.000 0.921 181 D CB -1.287 39.484 40.800 -0.048 0.000 1.113 181 D HN 0.871 nan 8.370 nan 0.000 0.418 182 E N 0.946 121.068 120.200 -0.130 0.000 2.324 182 E HA 0.201 4.552 4.350 0.002 0.000 0.271 182 E C -0.011 176.538 176.600 -0.084 0.000 1.028 182 E CA 0.364 56.697 56.400 -0.112 0.000 0.890 182 E CB 0.969 30.584 29.700 -0.141 0.000 1.004 182 E HN 0.268 nan 8.360 nan 0.000 0.431 183 E N 3.073 123.231 120.200 -0.070 0.000 2.191 183 E HA 0.462 4.813 4.350 0.002 0.000 0.278 183 E C -0.301 176.256 176.600 -0.072 0.000 0.972 183 E CA -0.642 55.718 56.400 -0.066 0.000 0.804 183 E CB 1.627 31.291 29.700 -0.060 0.000 1.110 183 E HN 0.395 nan 8.360 nan 0.000 0.394 184 R N 0.910 121.361 120.500 -0.081 0.000 2.764 184 R HA 0.534 4.875 4.340 0.002 0.000 0.270 184 R C -1.318 174.907 176.300 -0.125 0.000 1.014 184 R CA -0.924 55.117 56.100 -0.098 0.000 0.904 184 R CB 1.841 32.086 30.300 -0.092 0.000 1.236 184 R HN 0.221 nan 8.270 nan 0.000 0.466 185 V N 2.177 121.992 119.914 -0.165 0.000 2.459 185 V HA 0.512 4.633 4.120 0.002 0.000 0.295 185 V C -0.164 175.750 176.094 -0.299 0.000 1.029 185 V CA -0.649 61.514 62.300 -0.229 0.000 0.874 185 V CB 1.633 33.299 31.823 -0.261 0.000 0.985 185 V HN 0.594 nan 8.190 nan 0.000 0.438 186 V N 0.670 120.387 119.914 -0.328 0.000 3.001 186 V HA 0.683 4.804 4.120 0.002 0.000 0.314 186 V C -0.943 174.864 176.094 -0.478 0.000 1.099 186 V CA -1.277 60.791 62.300 -0.387 0.000 0.989 186 V CB 1.721 33.393 31.823 -0.251 0.000 1.040 186 V HN 0.813 nan 8.190 nan 0.000 0.434 187 W N 1.521 122.490 121.300 -0.552 0.000 2.184 187 W HA 0.660 5.321 4.660 0.000 0.000 0.338 187 W C -0.114 176.068 176.519 -0.562 0.000 1.257 187 W CA -0.525 56.420 57.345 -0.668 0.000 1.243 187 W CB 0.861 29.496 29.460 -1.375 0.000 1.122 187 W HN 0.499 nan 8.180 nan 0.000 0.585 188 L N 3.473 124.701 121.223 0.008 0.000 2.275 188 L HA 0.452 4.793 4.340 0.002 0.000 0.288 188 L C 0.698 177.674 176.870 0.176 0.000 1.046 188 L CA -0.932 53.919 54.840 0.018 0.000 0.805 188 L CB 0.553 42.610 42.059 -0.003 0.000 1.193 188 L HN 0.523 nan 8.230 nan 0.000 0.426 189 A N 2.190 125.144 122.820 0.223 0.000 2.555 189 A HA -0.031 4.290 4.320 0.002 0.000 0.233 189 A C 0.965 178.622 177.584 0.123 0.000 1.060 189 A CA -0.202 51.992 52.037 0.261 0.000 0.759 189 A CB 0.115 19.170 19.000 0.092 0.000 0.995 189 A HN 0.849 nan 8.150 nan 0.000 0.506 190 D N 1.696 122.197 120.400 0.168 0.000 2.116 190 D HA -0.131 4.509 4.640 0.002 0.000 0.193 190 D C -0.551 175.769 176.300 0.033 0.000 0.998 190 D CA 2.222 56.294 54.000 0.119 0.000 0.836 190 D CB -1.163 39.730 40.800 0.155 0.000 0.951 190 D HN 0.490 nan 8.370 nan 0.000 0.449 191 P HA -0.065 nan 4.420 nan 0.000 0.222 191 P C 1.736 178.996 177.300 -0.067 0.000 1.147 191 P CA 0.645 63.709 63.100 -0.059 0.000 0.790 191 P CB -0.091 31.528 31.700 -0.134 0.000 0.780 192 L N -0.341 120.837 121.223 -0.075 0.000 2.275 192 L HA -0.012 4.329 4.340 0.002 0.000 0.215 192 L C 2.121 178.960 176.870 -0.051 0.000 1.119 192 L CA 1.117 55.921 54.840 -0.060 0.000 0.790 192 L CB -0.572 41.454 42.059 -0.055 0.000 0.919 192 L HN 0.026 nan 8.230 nan 0.000 0.443 193 I N -3.860 116.679 120.570 -0.051 0.000 3.947 193 I HA 0.391 4.562 4.170 0.002 0.000 0.327 193 I C 0.811 176.896 176.117 -0.054 0.000 1.519 193 I CA -0.725 60.531 61.300 -0.073 0.000 1.122 193 I CB -0.020 37.897 38.000 -0.138 0.000 1.146 193 I HN -0.101 nan 8.210 nan 0.000 0.442 194 A N 1.935 124.738 122.820 -0.028 0.000 2.567 194 A HA 0.033 4.354 4.320 0.002 0.000 0.240 194 A C 1.407 178.982 177.584 -0.014 0.000 1.053 194 A CA 0.214 52.245 52.037 -0.011 0.000 0.755 194 A CB 0.169 19.168 19.000 -0.003 0.000 0.978 194 A HN 0.533 nan 8.150 nan 0.000 0.507 195 E N 1.526 121.723 120.200 -0.006 0.000 2.219 195 E HA -0.223 4.128 4.350 0.002 0.000 0.198 195 E C 0.715 177.312 176.600 -0.005 0.000 0.998 195 E CA 1.692 58.089 56.400 -0.006 0.000 0.818 195 E CB -0.017 29.685 29.700 0.003 0.000 0.741 195 E HN 0.937 nan 8.360 nan 0.000 0.477 196 D N -0.069 120.330 120.400 -0.002 0.000 2.339 196 D HA -0.018 4.623 4.640 0.002 0.000 0.217 196 D C 0.696 176.993 176.300 -0.004 0.000 1.050 196 D CA -0.135 53.864 54.000 -0.001 0.000 0.856 196 D CB -0.371 40.431 40.800 0.003 0.000 0.922 196 D HN 0.052 nan 8.370 nan 0.000 0.518 197 L N 1.883 123.101 121.223 -0.008 0.000 2.499 197 L HA 0.166 4.507 4.340 0.002 0.000 0.273 197 L C -1.602 175.262 176.870 -0.010 0.000 1.195 197 L CA -1.133 53.701 54.840 -0.011 0.000 0.882 197 L CB 0.032 42.081 42.059 -0.017 0.000 1.133 197 L HN -0.033 nan 8.230 nan 0.000 0.483 198 P HA 0.140 nan 4.420 nan 0.000 0.277 198 P C -0.225 177.070 177.300 -0.009 0.000 1.271 198 P CA -0.517 62.579 63.100 -0.007 0.000 0.795 198 P CB 0.818 32.515 31.700 -0.005 0.000 1.101 199 D N -1.014 119.381 120.400 -0.008 0.000 2.178 199 D HA 0.108 4.749 4.640 0.002 0.000 0.202 199 D C 1.033 177.328 176.300 -0.008 0.000 0.974 199 D CA 1.772 55.767 54.000 -0.009 0.000 0.841 199 D CB -0.425 40.370 40.800 -0.008 0.000 0.953 199 D HN 0.719 nan 8.370 nan 0.000 0.478 200 G N -0.355 108.441 108.800 -0.007 0.000 2.576 200 G HA2 -0.111 3.850 3.960 0.002 0.000 0.686 200 G HA3 -0.111 3.850 3.960 0.002 0.000 0.686 200 G C -0.654 174.243 174.900 -0.005 0.000 1.242 200 G CA -0.854 44.243 45.100 -0.006 0.000 0.819 200 G HN 0.145 nan 8.290 nan 0.000 0.655 201 L N 1.648 122.869 121.223 -0.004 0.000 2.499 201 L HA 0.254 4.595 4.340 0.002 0.000 0.281 201 L C -1.171 175.697 176.870 -0.003 0.000 1.234 201 L CA -1.102 53.736 54.840 -0.003 0.000 0.839 201 L CB 0.062 42.120 42.059 -0.002 0.000 1.104 201 L HN 0.438 nan 8.230 nan 0.000 0.500 202 P HA -0.040 nan 4.420 nan 0.000 0.267 202 P C 0.275 177.573 177.300 -0.003 0.000 1.200 202 P CA -0.097 63.001 63.100 -0.003 0.000 0.772 202 P CB 0.500 32.199 31.700 -0.003 0.000 0.855 203 E N 1.697 121.895 120.200 -0.003 0.000 2.347 203 E HA -0.130 4.221 4.350 0.002 0.000 0.196 203 E C 1.666 178.265 176.600 -0.002 0.000 1.008 203 E CA 0.612 57.010 56.400 -0.003 0.000 0.852 203 E CB -0.165 29.533 29.700 -0.003 0.000 0.783 203 E HN 0.516 nan 8.360 nan 0.000 0.505 204 A N 0.498 123.317 122.820 -0.002 0.000 2.139 204 A HA -0.167 4.154 4.320 0.002 0.000 0.221 204 A C 1.851 179.434 177.584 -0.002 0.000 1.159 204 A CA 0.950 52.986 52.037 -0.002 0.000 0.662 204 A CB -0.250 18.749 19.000 -0.002 0.000 0.796 204 A HN 0.226 nan 8.150 nan 0.000 0.463 205 L N -0.640 120.582 121.223 -0.002 0.000 2.592 205 L HA 0.129 4.470 4.340 0.002 0.000 0.227 205 L C 0.413 177.283 176.870 -0.001 0.000 1.127 205 L CA 0.088 54.928 54.840 -0.001 0.000 0.884 205 L CB -0.356 41.703 42.059 -0.001 0.000 1.065 205 L HN 0.362 nan 8.230 nan 0.000 0.457 206 N N 1.846 120.545 118.700 -0.001 0.000 2.702 206 N HA -0.251 4.490 4.740 0.002 0.000 0.255 206 N C -0.407 175.103 175.510 -0.001 0.000 0.983 206 N CA 1.186 54.236 53.050 -0.001 0.000 0.768 206 N CB -0.761 37.725 38.487 -0.001 0.000 0.918 206 N HN 0.429 nan 8.380 nan 0.000 0.540 207 D N -0.456 119.943 120.400 -0.001 0.000 2.970 207 D HA 0.349 4.990 4.640 0.002 0.000 0.230 207 D C -0.926 175.373 176.300 -0.002 0.000 1.276 207 D CA -0.472 53.528 54.000 -0.001 0.000 0.910 207 D CB 1.017 41.817 40.800 -0.001 0.000 1.590 207 D HN -0.048 nan 8.370 nan 0.000 0.551 208 D N 1.844 122.243 120.400 -0.002 0.000 2.692 208 D HA 0.107 4.748 4.640 0.002 0.000 0.290 208 D C 0.912 177.211 176.300 -0.002 0.000 1.455 208 D CA 0.281 54.280 54.000 -0.002 0.000 0.796 208 D CB 0.569 41.367 40.800 -0.003 0.000 1.131 208 D HN 0.388 nan 8.370 nan 0.000 0.467 209 T N -2.772 111.781 114.554 -0.001 0.000 3.067 209 T HA 0.212 4.563 4.350 0.002 0.000 0.257 209 T C 1.148 175.848 174.700 -0.001 0.000 1.105 209 T CA 0.071 62.171 62.100 -0.000 0.000 1.104 209 T CB 0.342 69.211 68.868 0.001 0.000 0.925 209 T HN -0.049 nan 8.240 nan 0.000 0.498 210 R N 2.003 122.502 120.500 -0.002 0.000 2.528 210 R HA 0.453 4.794 4.340 0.002 0.000 0.271 210 R C -2.723 173.575 176.300 -0.005 0.000 1.056 210 R CA -2.051 54.047 56.100 -0.002 0.000 1.117 210 R CB -0.095 30.204 30.300 -0.001 0.000 1.085 210 R HN 0.153 nan 8.270 nan 0.000 0.530 211 P HA 0.060 nan 4.420 nan 0.000 0.268 211 P C -1.015 176.279 177.300 -0.010 0.000 1.204 211 P CA 0.024 63.118 63.100 -0.010 0.000 0.768 211 P CB 0.644 32.337 31.700 -0.011 0.000 0.842 212 R N 0.825 121.317 120.500 -0.013 0.000 2.795 212 R HA 0.551 4.892 4.340 0.002 0.000 0.268 212 R C -0.862 175.427 176.300 -0.019 0.000 1.041 212 R CA -1.514 54.578 56.100 -0.014 0.000 0.927 212 R CB 0.675 30.968 30.300 -0.011 0.000 1.235 212 R HN 0.219 nan 8.270 nan 0.000 0.463 213 K N 1.299 121.687 120.400 -0.019 0.000 2.489 213 K HA 0.096 4.417 4.320 0.002 0.000 0.278 213 K C -0.518 176.068 176.600 -0.024 0.000 1.000 213 K CA -0.246 56.026 56.287 -0.024 0.000 1.012 213 K CB 0.367 32.853 32.500 -0.022 0.000 0.903 213 K HN 0.442 nan 8.250 nan 0.000 0.485 214 L N 3.192 124.398 121.223 -0.029 0.000 2.467 214 L HA 0.223 4.564 4.340 0.002 0.000 0.270 214 L C 0.631 177.486 176.870 -0.026 0.000 1.205 214 L CA -0.109 54.715 54.840 -0.028 0.000 0.828 214 L CB 0.425 42.463 42.059 -0.034 0.000 1.101 214 L HN 0.720 nan 8.230 nan 0.000 0.479 215 R N 1.871 122.357 120.500 -0.022 0.000 2.771 215 R HA 0.436 4.777 4.340 0.002 0.000 0.274 215 R C -2.641 173.646 176.300 -0.021 0.000 0.987 215 R CA -2.124 53.963 56.100 -0.020 0.000 0.908 215 R CB 1.544 31.835 30.300 -0.016 0.000 1.213 215 R HN 0.281 nan 8.270 nan 0.000 0.468 216 P HA -0.005 nan 4.420 nan 0.000 0.265 216 P C 0.613 177.903 177.300 -0.017 0.000 1.193 216 P CA 1.024 64.111 63.100 -0.021 0.000 0.765 216 P CB 0.570 32.257 31.700 -0.020 0.000 0.823 217 G N 1.618 110.409 108.800 -0.016 0.000 2.213 217 G HA2 -0.187 3.774 3.960 0.002 0.000 0.236 217 G HA3 -0.187 3.774 3.960 0.002 0.000 0.236 217 G C -0.046 174.849 174.900 -0.009 0.000 0.991 217 G CA -0.327 44.766 45.100 -0.011 0.000 0.629 217 G HN 0.504 nan 8.290 nan 0.000 0.517 218 D N 1.325 121.719 120.400 -0.011 0.000 2.443 218 D HA 0.468 5.109 4.640 0.002 0.000 0.239 218 D C 0.532 176.829 176.300 -0.005 0.000 1.136 218 D CA 0.571 54.566 54.000 -0.008 0.000 0.879 218 D CB 1.141 41.934 40.800 -0.012 0.000 1.195 218 D HN 0.154 nan 8.370 nan 0.000 0.443 219 S N 1.240 116.941 115.700 0.001 0.000 2.513 219 S HA 0.408 4.878 4.470 0.002 0.000 0.276 219 S C 0.060 174.667 174.600 0.012 0.000 1.254 219 S CA -0.624 57.581 58.200 0.009 0.000 1.053 219 S CB 0.387 63.595 63.200 0.013 0.000 0.958 219 S HN 0.196 nan 8.310 nan 0.000 0.491 220 L N 3.356 124.589 121.223 0.017 0.000 2.362 220 L HA 0.508 4.848 4.340 0.002 0.000 0.275 220 L C -0.566 176.338 176.870 0.057 0.000 0.998 220 L CA -1.043 53.813 54.840 0.026 0.000 0.820 220 L CB 1.458 43.518 42.059 0.002 0.000 1.270 220 L HN 0.435 nan 8.230 nan 0.000 0.415 221 L N 5.041 126.322 121.223 0.096 0.000 2.418 221 L HA 0.391 4.732 4.340 0.002 0.000 0.274 221 L C -0.165 176.851 176.870 0.242 0.000 1.135 221 L CA 0.279 55.216 54.840 0.162 0.000 0.870 221 L CB 0.913 43.086 42.059 0.190 0.000 1.154 221 L HN 0.421 nan 8.230 nan 0.000 0.462 222 V N 1.476 121.520 119.914 0.217 0.000 3.074 222 V HA 0.696 4.817 4.120 0.002 0.000 0.314 222 V C -1.044 175.227 176.094 0.295 0.000 1.117 222 V CA -0.842 61.567 62.300 0.182 0.000 1.014 222 V CB 2.020 33.875 31.823 0.052 0.000 1.057 222 V HN 0.733 nan 8.190 nan 0.000 0.438 223 D N 1.593 122.173 120.400 0.300 0.000 2.469 223 D HA 0.341 4.982 4.640 0.002 0.000 0.251 223 D C 1.005 177.363 176.300 0.096 0.000 1.173 223 D CA 0.376 54.540 54.000 0.274 0.000 0.882 223 D CB 1.995 43.089 40.800 0.489 0.000 1.129 223 D HN 0.924 nan 8.370 nan 0.000 0.549 224 T N 0.985 115.570 114.554 0.052 0.000 3.085 224 T HA -0.015 4.336 4.350 0.002 0.000 0.263 224 T C 1.403 176.064 174.700 -0.065 0.000 1.127 224 T CA 0.463 62.556 62.100 -0.011 0.000 1.103 224 T CB 0.309 69.180 68.868 0.007 0.000 0.921 224 T HN 0.101 nan 8.240 nan 0.000 0.510 225 K N 1.883 122.236 120.400 -0.078 0.000 2.021 225 K HA 0.339 4.660 4.320 0.002 0.000 0.205 225 K C 2.657 178.801 176.600 -0.761 0.000 1.047 225 K CA 1.316 57.494 56.287 -0.182 0.000 0.943 225 K CB -1.023 31.506 32.500 0.048 0.000 0.725 225 K HN 0.453 nan 8.250 nan 0.000 0.439 226 A N 0.390 122.749 122.820 -0.768 0.000 2.066 226 A HA 0.118 4.439 4.320 0.002 0.000 0.218 226 A C 1.280 178.734 177.584 -0.215 0.000 1.157 226 A CA 1.378 52.910 52.037 -0.842 0.000 0.670 226 A CB -0.556 18.362 19.000 -0.137 0.000 0.804 226 A HN 0.424 nan 8.150 nan 0.000 0.453 227 G N -2.507 106.217 108.800 -0.127 0.000 2.225 227 G HA2 -0.262 3.699 3.960 0.002 0.000 0.264 227 G HA3 -0.262 3.699 3.960 0.002 0.000 0.264 227 G C -0.264 174.576 174.900 -0.099 0.000 1.060 227 G CA 0.457 45.501 45.100 -0.092 0.000 0.833 227 G HN 0.504 nan 8.290 nan 0.000 0.498 228 Y N -0.469 119.743 120.300 -0.147 0.000 2.499 228 Y HA 0.657 5.208 4.550 0.001 0.000 0.347 228 Y C 0.350 175.893 175.900 -0.594 0.000 0.987 228 Y CA -0.077 57.818 58.100 -0.341 0.000 1.044 228 Y CB 2.293 40.430 38.460 -0.539 0.000 1.245 228 Y HN 0.580 nan 8.280 nan 0.000 0.461 229 A N 2.601 125.182 122.820 -0.399 0.000 2.324 229 A HA 0.649 4.970 4.320 0.002 0.000 0.330 229 A C -0.985 176.338 177.584 -0.435 0.000 1.165 229 A CA -0.301 51.529 52.037 -0.345 0.000 0.813 229 A CB 0.274 19.190 19.000 -0.140 0.000 1.197 229 A HN 0.778 nan 8.150 nan 0.000 0.484 230 F N 0.077 120.077 119.950 0.084 0.000 2.711 230 F HA 0.352 4.880 4.527 0.001 0.000 0.296 230 F C 0.830 176.571 175.800 -0.098 0.000 1.096 230 F CA 0.465 58.469 58.000 0.007 0.000 1.280 230 F CB 0.682 39.719 39.000 0.061 0.000 1.060 230 F HN 0.638 nan 8.300 nan 0.000 0.608 231 E N 0.215 120.494 120.200 0.132 0.000 2.378 231 E HA 0.261 4.612 4.350 0.002 0.000 0.283 231 E C -1.157 175.466 176.600 0.038 0.000 0.979 231 E CA -0.790 55.642 56.400 0.053 0.000 0.795 231 E CB 1.761 31.506 29.700 0.075 0.000 1.221 231 E HN -0.033 nan 8.360 nan 0.000 0.428 232 R N 4.546 125.051 120.500 0.009 0.000 2.265 232 R HA 0.316 4.657 4.340 0.002 0.000 0.314 232 R C -0.505 175.802 176.300 0.012 0.000 1.053 232 R CA -0.370 55.734 56.100 0.007 0.000 0.931 232 R CB 0.482 30.779 30.300 -0.006 0.000 1.024 232 R HN 0.368 nan 8.270 nan 0.000 0.457 233 I N 7.468 128.047 120.570 0.016 0.000 2.328 233 I HA 0.310 4.481 4.170 0.002 0.000 0.287 233 I C -2.088 174.035 176.117 0.009 0.000 1.012 233 I CA -2.928 58.382 61.300 0.016 0.000 1.195 233 I CB 1.031 39.044 38.000 0.022 0.000 1.350 233 I HN 0.488 nan 8.210 nan 0.000 0.464 234 P HA 0.298 nan 4.420 nan 0.000 0.275 234 P C -0.612 176.690 177.300 0.004 0.000 1.228 234 P CA -0.424 62.678 63.100 0.003 0.000 0.786 234 P CB 0.975 32.676 31.700 0.002 0.000 0.927 235 K N 1.250 121.652 120.400 0.003 0.000 2.292 235 K HA 0.653 4.974 4.320 0.002 0.000 0.257 235 K C -0.284 176.317 176.600 0.002 0.000 0.940 235 K CA -0.808 55.481 56.287 0.003 0.000 0.811 235 K CB 2.177 34.679 32.500 0.004 0.000 1.120 235 K HN 0.502 nan 8.250 nan 0.000 0.428 236 A N 2.642 125.463 122.820 0.002 0.000 2.366 236 A HA 0.109 4.430 4.320 0.002 0.000 0.249 236 A C -0.007 177.578 177.584 0.001 0.000 1.084 236 A CA -0.267 51.771 52.037 0.001 0.000 0.794 236 A CB 0.221 19.221 19.000 0.001 0.000 1.034 236 A HN 0.608 nan 8.150 nan 0.000 0.491 237 E N 0.851 121.051 120.200 0.000 0.000 2.414 237 E HA 0.062 4.413 4.350 0.002 0.000 0.263 237 E C 1.440 178.040 176.600 0.000 0.000 1.000 237 E CA -0.018 56.382 56.400 0.000 0.000 0.914 237 E CB 0.790 30.490 29.700 -0.000 0.000 0.948 237 E HN 0.362 nan 8.360 nan 0.000 0.444 238 V N 3.576 123.491 119.914 0.001 0.000 2.392 238 V HA -0.290 3.831 4.120 0.002 0.000 0.249 238 V C 2.199 178.293 176.094 0.000 0.000 1.059 238 V CA 2.186 64.487 62.300 0.001 0.000 1.051 238 V CB -0.538 31.285 31.823 0.001 0.000 0.658 238 V HN 0.635 nan 8.190 nan 0.000 0.455 239 E N 0.242 120.442 120.200 0.000 0.000 2.110 239 E HA -0.253 4.098 4.350 0.002 0.000 0.193 239 E C 1.612 178.212 176.600 -0.000 0.000 0.988 239 E CA 1.629 58.029 56.400 -0.000 0.000 0.804 239 E CB -0.628 29.072 29.700 -0.000 0.000 0.745 239 E HN 0.597 nan 8.360 nan 0.000 0.458 240 D N 1.457 121.857 120.400 -0.000 0.000 2.117 240 D HA -0.060 4.581 4.640 0.002 0.000 0.198 240 D C 2.379 178.679 176.300 -0.000 0.000 0.982 240 D CA 0.721 54.721 54.000 -0.000 0.000 0.828 240 D CB -0.327 40.472 40.800 -0.000 0.000 0.967 240 D HN 0.211 nan 8.370 nan 0.000 0.464 241 L N 0.522 121.745 121.223 -0.000 0.000 2.017 241 L HA -0.133 4.208 4.340 0.002 0.000 0.208 241 L C 2.593 179.463 176.870 -0.000 0.000 1.073 241 L CA 0.676 55.516 54.840 -0.000 0.000 0.745 241 L CB -0.528 41.531 42.059 0.000 0.000 0.894 241 L HN -0.062 nan 8.230 nan 0.000 0.432 242 V N 0.161 120.075 119.914 -0.000 0.000 2.287 242 V HA -0.305 3.816 4.120 0.002 0.000 0.248 242 V C 2.492 178.586 176.094 -0.000 0.000 1.053 242 V CA 1.614 63.914 62.300 -0.000 0.000 1.027 242 V CB -0.398 31.425 31.823 -0.000 0.000 0.646 242 V HN 0.335 nan 8.190 nan 0.000 0.447 243 L N -0.163 121.060 121.223 -0.000 0.000 1.990 243 L HA -0.285 4.056 4.340 0.002 0.000 0.213 243 L C 2.671 179.541 176.870 -0.000 0.000 1.072 243 L CA 2.393 57.233 54.840 -0.000 0.000 0.755 243 L CB -0.505 41.554 42.059 -0.000 0.000 0.889 243 L HN 0.457 nan 8.230 nan 0.000 0.432 244 E N -0.172 120.027 120.200 -0.000 0.000 2.204 244 E HA -0.283 4.068 4.350 0.002 0.000 0.195 244 E C 2.021 178.621 176.600 -0.001 0.000 0.990 244 E CA 1.172 57.572 56.400 -0.000 0.000 0.821 244 E CB 0.102 29.802 29.700 -0.000 0.000 0.750 244 E HN 0.467 nan 8.360 nan 0.000 0.477 245 E N 0.014 120.214 120.200 -0.001 0.000 2.107 245 E HA -0.154 4.197 4.350 0.002 0.000 0.191 245 E C 1.897 178.496 176.600 -0.001 0.000 0.982 245 E CA 0.877 57.277 56.400 -0.001 0.000 0.809 245 E CB 0.114 29.814 29.700 -0.001 0.000 0.756 245 E HN 0.331 nan 8.360 nan 0.000 0.459 246 L N 0.330 121.552 121.223 -0.000 0.000 2.470 246 L HA 0.157 4.497 4.340 0.002 0.000 0.219 246 L C 0.937 177.807 176.870 -0.000 0.000 1.071 246 L CA -0.277 54.563 54.840 -0.000 0.000 0.850 246 L CB 0.592 42.651 42.059 -0.000 0.000 1.040 246 L HN -0.047 nan 8.230 nan 0.000 0.475 247 V N 0.000 119.914 119.914 -0.000 0.000 2.409 247 V HA 0.000 4.121 4.120 0.002 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