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_L DATA FIRST_RESID 98 DATA SEQUENCE PSGYGVLLAT HDDDTVDVFT SGRKMRLTCS PNIDAASLKK GQTVRLNEAL DATA SEQUENCE TVVEAGTFEA VGEISTLREI LADGHRALVV GHADEERVVW LADPLIAXXX DATA SEQUENCE XXXXXXXXXX XXXPRKLRPG 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 0.000 177.264 177.300 -0.060 0.000 1.155 98 P CA 0.000 63.081 63.100 -0.033 0.000 0.800 98 P CB 0.000 31.688 31.700 -0.019 0.000 0.726 99 S N -0.758 114.889 115.700 -0.088 0.000 2.634 99 S HA 0.942 5.412 4.470 -0.000 0.000 0.296 99 S C 0.098 174.585 174.600 -0.189 0.000 1.104 99 S CA -0.376 57.730 58.200 -0.158 0.000 0.920 99 S CB 2.343 65.406 63.200 -0.229 0.000 1.111 99 S HN 0.780 nan 8.310 nan 0.000 0.493 100 G N -0.688 107.980 108.800 -0.220 0.000 2.938 100 G HA2 0.731 4.691 3.960 -0.000 0.000 0.258 100 G HA3 0.731 4.691 3.960 -0.000 0.000 0.258 100 G C -1.856 172.849 174.900 -0.324 0.000 1.356 100 G CA -0.856 44.161 45.100 -0.138 0.000 1.052 100 G HN 0.591 nan 8.290 nan 0.000 0.550 101 Y N -2.162 118.126 120.300 -0.021 0.000 2.615 101 Y HA 0.653 5.203 4.550 -0.000 0.000 0.341 101 Y C 0.564 176.459 175.900 -0.009 0.000 1.089 101 Y CA -0.145 57.943 58.100 -0.022 0.000 1.049 101 Y CB 2.649 41.094 38.460 -0.025 0.000 1.296 101 Y HN 0.927 nan 8.280 nan 0.000 0.470 102 G N -0.077 108.827 108.800 0.173 0.000 2.682 102 G HA2 0.570 4.530 3.960 -0.000 0.000 0.290 102 G HA3 0.570 4.530 3.960 -0.000 0.000 0.290 102 G C -2.285 172.688 174.900 0.122 0.000 1.425 102 G CA -0.774 44.401 45.100 0.125 0.000 0.807 102 G HN 0.412 nan 8.290 nan 0.000 0.482 103 V N 0.671 120.678 119.914 0.156 0.000 2.435 103 V HA 0.431 4.551 4.120 -0.000 0.000 0.290 103 V C -0.193 175.926 176.094 0.043 0.000 1.030 103 V CA -0.722 61.641 62.300 0.104 0.000 0.881 103 V CB 1.446 33.377 31.823 0.179 0.000 0.983 103 V HN 0.680 nan 8.190 nan 0.000 0.445 104 L N 5.623 126.816 121.223 -0.050 0.000 2.361 104 L HA 0.301 4.641 4.340 -0.000 0.000 0.278 104 L C 0.578 177.367 176.870 -0.135 0.000 1.113 104 L CA 0.813 55.609 54.840 -0.074 0.000 0.849 104 L CB 0.377 42.381 42.059 -0.091 0.000 1.155 104 L HN 0.610 nan 8.230 nan 0.000 0.452 105 L N 4.685 125.874 121.223 -0.057 0.000 2.347 105 L HA 0.547 4.887 4.340 -0.000 0.000 0.196 105 L C 0.662 177.443 176.870 -0.148 0.000 1.072 105 L CA 0.469 55.285 54.840 -0.039 0.000 0.817 105 L CB -0.320 41.790 42.059 0.085 0.000 1.029 105 L HN 0.738 nan 8.230 nan 0.000 0.478 106 A N -0.402 122.324 122.820 -0.155 0.000 2.612 106 A HA 0.633 4.952 4.320 -0.000 0.000 0.293 106 A C -0.716 176.667 177.584 -0.335 0.000 1.075 106 A CA -0.401 51.479 52.037 -0.262 0.000 0.680 106 A CB 1.135 19.959 19.000 -0.293 0.000 1.279 106 A HN 0.089 nan 8.150 nan 0.000 0.411 107 T N -0.825 113.502 114.554 -0.377 0.000 2.945 107 T HA 0.808 5.157 4.350 -0.000 0.000 0.286 107 T C -0.566 173.801 174.700 -0.555 0.000 1.025 107 T CA -0.464 61.427 62.100 -0.347 0.000 1.039 107 T CB 1.114 69.885 68.868 -0.163 0.000 1.068 107 T HN 0.692 nan 8.240 nan 0.000 0.497 108 H N -0.676 118.382 119.070 -0.022 0.000 2.768 108 H HA 0.424 4.980 4.556 -0.000 0.000 0.371 108 H C -0.839 174.481 175.328 -0.013 0.000 1.151 108 H CA -0.826 55.213 56.048 -0.015 0.000 1.165 108 H CB 1.534 31.289 29.762 -0.010 0.000 1.722 108 H HN 0.670 nan 8.280 nan 0.000 0.543 109 D N 1.653 122.123 120.400 0.117 0.000 2.982 109 D HA -0.014 4.626 4.640 -0.000 0.000 0.238 109 D C -0.106 176.226 176.300 0.053 0.000 1.168 109 D CA 0.202 54.238 54.000 0.059 0.000 0.947 109 D CB -0.129 40.696 40.800 0.040 0.000 1.147 109 D HN 0.652 nan 8.370 nan 0.000 0.450 110 D N -0.995 119.443 120.400 0.063 0.000 2.523 110 D HA 0.039 4.679 4.640 -0.000 0.000 0.269 110 D C 0.016 176.336 176.300 0.033 0.000 1.374 110 D CA -0.218 53.804 54.000 0.037 0.000 0.820 110 D CB -0.079 40.735 40.800 0.023 0.000 1.211 110 D HN -0.004 nan 8.370 nan 0.000 0.502 111 D N -0.212 120.212 120.400 0.039 0.000 2.954 111 D HA -0.116 4.524 4.640 -0.000 0.000 0.200 111 D C -0.199 176.122 176.300 0.035 0.000 1.022 111 D CA 1.666 55.682 54.000 0.026 0.000 1.003 111 D CB -1.780 39.028 40.800 0.013 0.000 1.073 111 D HN 0.593 nan 8.370 nan 0.000 0.438 112 T N -2.509 112.087 114.554 0.071 0.000 2.932 112 T HA 0.767 5.117 4.350 -0.000 0.000 0.289 112 T C 0.088 174.878 174.700 0.150 0.000 1.039 112 T CA -0.368 61.789 62.100 0.095 0.000 1.024 112 T CB 2.666 71.585 68.868 0.085 0.000 1.090 112 T HN 0.389 nan 8.240 nan 0.000 0.496 113 V N -1.142 118.841 119.914 0.115 0.000 2.876 113 V HA 0.664 4.784 4.120 -0.000 0.000 0.312 113 V C -1.207 174.944 176.094 0.095 0.000 1.085 113 V CA -1.131 61.200 62.300 0.051 0.000 0.945 113 V CB 1.948 33.766 31.823 -0.009 0.000 1.017 113 V HN 0.895 nan 8.190 nan 0.000 0.428 114 D N 1.987 122.424 120.400 0.061 0.000 2.256 114 D HA 0.671 5.311 4.640 -0.000 0.000 0.250 114 D C -0.549 175.791 176.300 0.067 0.000 1.093 114 D CA 0.104 54.167 54.000 0.106 0.000 0.882 114 D CB 2.024 42.899 40.800 0.126 0.000 1.185 114 D HN 0.535 nan 8.370 nan 0.000 0.437 115 V N 2.680 122.646 119.914 0.088 0.000 2.760 115 V HA 0.280 4.400 4.120 -0.000 0.000 0.309 115 V C -0.869 175.310 176.094 0.141 0.000 1.077 115 V CA -0.986 61.368 62.300 0.089 0.000 0.910 115 V CB 2.149 33.996 31.823 0.039 0.000 1.008 115 V HN 0.375 nan 8.190 nan 0.000 0.424 116 F N 3.694 123.684 119.950 0.066 0.000 2.371 116 F HA 0.714 5.241 4.527 -0.000 0.000 0.363 116 F C 0.182 176.029 175.800 0.077 0.000 1.122 116 F CA 0.374 58.428 58.000 0.089 0.000 1.129 116 F CB 1.183 40.263 39.000 0.133 0.000 1.173 116 F HN 0.549 nan 8.300 nan 0.000 0.489 117 T N 3.208 117.522 114.554 -0.400 0.000 2.923 117 T HA 0.343 4.693 4.350 -0.000 0.000 0.311 117 T C -0.118 174.393 174.700 -0.315 0.000 1.183 117 T CA -0.200 61.768 62.100 -0.221 0.000 1.020 117 T CB 1.390 70.210 68.868 -0.080 0.000 1.165 117 T HN 0.578 nan 8.240 nan 0.000 0.482 118 S N 1.776 117.377 115.700 -0.165 0.000 3.587 118 S HA -0.162 4.308 4.470 -0.000 0.000 0.337 118 S C 1.203 175.693 174.600 -0.183 0.000 1.119 118 S CA 1.860 59.986 58.200 -0.124 0.000 0.976 118 S CB -1.651 61.488 63.200 -0.102 0.000 0.922 118 S HN 2.228 nan 8.310 nan 0.000 0.503 119 G N 0.434 109.069 108.800 -0.275 0.000 2.148 119 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.254 119 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.254 119 G C -0.191 174.469 174.900 -0.399 0.000 0.981 119 G CA 0.694 45.688 45.100 -0.178 0.000 0.670 119 G HN 1.166 nan 8.290 nan 0.000 0.528 120 R N -1.485 118.485 120.500 -0.884 0.000 2.710 120 R HA 0.709 5.049 4.340 -0.000 0.000 0.270 120 R C -0.578 175.405 176.300 -0.527 0.000 1.021 120 R CA -1.141 54.643 56.100 -0.526 0.000 0.889 120 R CB 1.248 31.442 30.300 -0.176 0.000 1.243 120 R HN 0.136 nan 8.270 nan 0.000 0.464 121 K N 2.221 122.603 120.400 -0.029 0.000 2.322 121 K HA 0.329 4.649 4.320 -0.000 0.000 0.283 121 K C -0.862 175.759 176.600 0.035 0.000 1.042 121 K CA 0.008 56.368 56.287 0.122 0.000 0.958 121 K CB 0.788 33.433 32.500 0.242 0.000 0.984 121 K HN 0.568 nan 8.250 nan 0.000 0.473 122 M N 3.112 122.733 119.600 0.035 0.000 2.501 122 M HA 0.309 4.788 4.480 -0.000 0.000 0.293 122 M C -0.883 175.445 176.300 0.046 0.000 1.192 122 M CA -0.913 54.397 55.300 0.017 0.000 0.886 122 M CB 2.549 35.135 32.600 -0.023 0.000 1.710 122 M HN 0.496 nan 8.290 nan 0.000 0.457 123 R N 2.469 122.992 120.500 0.038 0.000 2.229 123 R HA 0.704 5.044 4.340 -0.000 0.000 0.332 123 R C -1.759 174.559 176.300 0.030 0.000 0.989 123 R CA -0.160 55.971 56.100 0.051 0.000 0.842 123 R CB 0.635 30.947 30.300 0.021 0.000 1.119 123 R HN 0.654 nan 8.270 nan 0.000 0.456 124 L N 3.041 124.287 121.223 0.039 0.000 2.333 124 L HA 0.510 4.850 4.340 -0.000 0.000 0.269 124 L C 0.382 177.263 176.870 0.018 0.000 1.010 124 L CA -1.159 53.690 54.840 0.016 0.000 0.818 124 L CB 2.207 44.268 42.059 0.004 0.000 1.306 124 L HN 0.707 nan 8.230 nan 0.000 0.430 125 T N -1.906 112.650 114.554 0.004 0.000 2.904 125 T HA 0.414 4.764 4.350 -0.000 0.000 0.290 125 T C -0.031 174.666 174.700 -0.006 0.000 1.018 125 T CA -0.650 61.451 62.100 0.002 0.000 1.075 125 T CB 1.055 69.921 68.868 -0.005 0.000 0.986 125 T HN 0.527 nan 8.240 nan 0.000 0.523 126 C N 2.608 121.905 119.300 -0.006 0.000 2.358 126 C HA 0.791 5.251 4.460 -0.000 0.000 0.354 126 C C 1.290 176.269 174.990 -0.017 0.000 1.183 126 C CA -0.784 58.225 59.018 -0.015 0.000 2.150 126 C CB 1.066 28.798 27.740 -0.014 0.000 2.361 126 C HN 1.151 nan 8.230 nan 0.000 0.535 127 S N 1.396 117.083 115.700 -0.023 0.000 2.645 127 S HA 0.344 4.814 4.470 -0.000 0.000 0.266 127 S C -1.977 172.612 174.600 -0.018 0.000 1.258 127 S CA -0.667 57.520 58.200 -0.022 0.000 0.990 127 S CB 0.453 63.637 63.200 -0.027 0.000 0.967 127 S HN 0.599 nan 8.310 nan 0.000 0.556 128 P HA 0.011 nan 4.420 nan 0.000 0.222 128 P C 0.690 177.982 177.300 -0.014 0.000 1.147 128 P CA 0.820 63.912 63.100 -0.013 0.000 0.790 128 P CB -0.151 31.541 31.700 -0.012 0.000 0.780 129 N N -0.549 118.141 118.700 -0.017 0.000 2.381 129 N HA -0.055 4.685 4.740 -0.000 0.000 0.182 129 N C 0.574 176.073 175.510 -0.019 0.000 1.025 129 N CA 0.686 53.725 53.050 -0.018 0.000 0.888 129 N CB -0.425 38.050 38.487 -0.020 0.000 0.965 129 N HN 0.142 nan 8.380 nan 0.000 0.438 130 I N 1.780 122.338 120.570 -0.021 0.000 2.396 130 I HA -0.023 4.147 4.170 -0.000 0.000 0.289 130 I C 0.451 176.556 176.117 -0.019 0.000 1.056 130 I CA -0.802 60.484 61.300 -0.023 0.000 1.365 130 I CB 0.436 38.420 38.000 -0.026 0.000 1.407 130 I HN -0.103 nan 8.210 nan 0.000 0.509 131 D N 6.371 126.760 120.400 -0.020 0.000 2.551 131 D HA 0.264 4.904 4.640 -0.000 0.000 0.223 131 D C 1.178 177.467 176.300 -0.019 0.000 1.144 131 D CA -0.054 53.936 54.000 -0.017 0.000 1.025 131 D CB 0.715 41.506 40.800 -0.015 0.000 1.085 131 D HN 0.617 nan 8.370 nan 0.000 0.506 132 A N 3.641 126.450 122.820 -0.018 0.000 1.903 132 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 132 A C 2.295 179.865 177.584 -0.024 0.000 1.191 132 A CA 2.107 54.131 52.037 -0.022 0.000 0.638 132 A CB -0.853 18.137 19.000 -0.017 0.000 0.823 132 A HN 0.600 nan 8.150 nan 0.000 0.451 133 A N 0.099 122.908 122.820 -0.018 0.000 1.915 133 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 133 A C 2.377 179.951 177.584 -0.016 0.000 1.198 133 A CA 2.879 54.907 52.037 -0.016 0.000 0.647 133 A CB -1.126 17.869 19.000 -0.010 0.000 0.825 133 A HN 1.340 nan 8.150 nan 0.000 0.456 134 S N -1.193 114.498 115.700 -0.014 0.000 2.631 134 S HA 0.380 4.850 4.470 -0.000 0.000 0.217 134 S C 0.389 174.980 174.600 -0.014 0.000 0.958 134 S CA -0.437 57.757 58.200 -0.010 0.000 0.920 134 S CB -0.589 62.606 63.200 -0.008 0.000 0.776 134 S HN 0.365 nan 8.310 nan 0.000 0.517 135 L N 1.620 122.828 121.223 -0.026 0.000 2.397 135 L HA 0.387 4.727 4.340 -0.000 0.000 0.271 135 L C 0.213 177.071 176.870 -0.019 0.000 1.148 135 L CA -0.227 54.591 54.840 -0.036 0.000 0.825 135 L CB 0.773 42.802 42.059 -0.050 0.000 1.117 135 L HN 0.142 nan 8.230 nan 0.000 0.456 136 K N 2.661 123.059 120.400 -0.003 0.000 2.164 136 K HA 0.316 4.636 4.320 -0.000 0.000 0.258 136 K C -0.653 175.989 176.600 0.070 0.000 0.951 136 K CA -0.797 55.533 56.287 0.073 0.000 0.844 136 K CB 1.565 34.193 32.500 0.214 0.000 1.099 136 K HN 0.321 nan 8.250 nan 0.000 0.435 137 K N 0.970 121.407 120.400 0.062 0.000 2.472 137 K HA -0.027 4.293 4.320 -0.000 0.000 0.280 137 K C 0.802 177.439 176.600 0.060 0.000 1.028 137 K CA 1.142 57.443 56.287 0.023 0.000 1.045 137 K CB 0.309 32.842 32.500 0.055 0.000 0.902 137 K HN 0.935 nan 8.250 nan 0.000 0.478 138 G N 2.196 110.806 108.800 -0.318 0.000 2.195 138 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.246 138 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.246 138 G C 0.182 175.156 174.900 0.123 0.000 0.984 138 G CA -0.039 44.783 45.100 -0.464 0.000 0.633 138 G HN 0.620 nan 8.290 nan 0.000 0.525 139 Q N 1.210 121.006 119.800 -0.007 0.000 2.361 139 Q HA 0.416 4.756 4.340 -0.000 0.000 0.276 139 Q C 0.344 176.195 176.000 -0.249 0.000 1.022 139 Q CA 0.622 56.182 55.803 -0.405 0.000 0.898 139 Q CB 0.286 28.808 28.738 -0.361 0.000 1.246 139 Q HN 0.295 nan 8.270 nan 0.000 0.410 140 T N 2.827 117.195 114.554 -0.309 0.000 2.901 140 T HA 0.328 4.678 4.350 -0.000 0.000 0.301 140 T C -0.419 174.238 174.700 -0.072 0.000 1.012 140 T CA -0.456 61.563 62.100 -0.135 0.000 1.135 140 T CB 0.476 69.254 68.868 -0.149 0.000 0.936 140 T HN 0.465 nan 8.240 nan 0.000 0.539 141 V N 1.618 121.543 119.914 0.018 0.000 2.823 141 V HA 0.735 4.855 4.120 -0.000 0.000 0.312 141 V C -0.352 175.768 176.094 0.043 0.000 1.072 141 V CA -1.481 60.825 62.300 0.010 0.000 0.937 141 V CB 1.936 33.742 31.823 -0.028 0.000 1.013 141 V HN 0.807 nan 8.190 nan 0.000 0.430 142 R N 2.442 122.903 120.500 -0.064 0.000 2.486 142 R HA 0.829 5.169 4.340 -0.000 0.000 0.286 142 R C -1.335 174.828 176.300 -0.230 0.000 0.999 142 R CA -0.672 55.241 56.100 -0.313 0.000 0.993 142 R CB 1.342 31.415 30.300 -0.378 0.000 1.084 142 R HN 0.894 nan 8.270 nan 0.000 0.487 143 L N 3.366 124.424 121.223 -0.274 0.000 2.401 143 L HA 0.428 4.768 4.340 -0.000 0.000 0.266 143 L C -0.327 176.448 176.870 -0.159 0.000 0.991 143 L CA -1.324 53.420 54.840 -0.160 0.000 0.818 143 L CB 1.955 43.943 42.059 -0.118 0.000 1.321 143 L HN 0.797 nan 8.230 nan 0.000 0.413 144 N N 0.170 118.805 118.700 -0.109 0.000 2.443 144 N HA 0.089 4.829 4.740 -0.000 0.000 0.294 144 N C 0.499 175.965 175.510 -0.073 0.000 1.289 144 N CA -0.416 52.580 53.050 -0.091 0.000 0.966 144 N CB 0.429 38.875 38.487 -0.069 0.000 1.122 144 N HN 0.577 nan 8.380 nan 0.000 0.569 145 E N -1.387 118.779 120.200 -0.057 0.000 2.150 145 E HA -0.038 4.312 4.350 -0.000 0.000 0.193 145 E C 1.278 177.855 176.600 -0.039 0.000 0.985 145 E CA 1.287 57.660 56.400 -0.045 0.000 0.814 145 E CB -0.250 29.428 29.700 -0.036 0.000 0.752 145 E HN 0.669 nan 8.360 nan 0.000 0.466 146 A N 0.127 122.925 122.820 -0.037 0.000 2.238 146 A HA 0.093 4.413 4.320 -0.000 0.000 0.208 146 A C 0.840 178.404 177.584 -0.034 0.000 1.177 146 A CA 0.178 52.196 52.037 -0.031 0.000 0.804 146 A CB -0.307 18.677 19.000 -0.028 0.000 0.823 146 A HN 0.349 nan 8.150 nan 0.000 0.482 147 L N -1.040 120.158 121.223 -0.042 0.000 4.140 147 L HA -0.159 4.181 4.340 -0.000 0.000 0.406 147 L C -0.237 176.609 176.870 -0.039 0.000 1.175 147 L CA 0.257 55.071 54.840 -0.043 0.000 0.939 147 L CB -2.842 39.195 42.059 -0.036 0.000 2.105 147 L HN 0.287 nan 8.230 nan 0.000 0.803 148 T N 0.394 114.922 114.554 -0.042 0.000 2.856 148 T HA 0.430 4.780 4.350 -0.000 0.000 0.292 148 T C 0.651 175.322 174.700 -0.049 0.000 0.980 148 T CA -0.421 61.656 62.100 -0.038 0.000 1.091 148 T CB 2.168 71.015 68.868 -0.036 0.000 0.936 148 T HN 0.034 nan 8.240 nan 0.000 0.503 149 V N 4.919 124.808 119.914 -0.041 0.000 2.421 149 V HA 0.061 4.181 4.120 -0.000 0.000 0.271 149 V C 1.330 177.393 176.094 -0.051 0.000 1.031 149 V CA 0.172 62.442 62.300 -0.049 0.000 1.032 149 V CB 0.435 32.237 31.823 -0.035 0.000 1.009 149 V HN 0.882 nan 8.190 nan 0.000 0.477 150 V N 1.566 121.439 119.914 -0.067 0.000 3.528 150 V HA 0.521 4.641 4.120 -0.000 0.000 0.294 150 V C 0.311 176.370 176.094 -0.058 0.000 1.404 150 V CA 0.316 62.580 62.300 -0.061 0.000 1.065 150 V CB -0.021 31.761 31.823 -0.068 0.000 0.904 150 V HN 0.861 nan 8.190 nan 0.000 0.435 151 E N -0.025 120.138 120.200 -0.061 0.000 2.478 151 E HA 0.637 4.987 4.350 -0.000 0.000 0.293 151 E C -1.197 175.377 176.600 -0.043 0.000 1.011 151 E CA -0.069 56.302 56.400 -0.048 0.000 0.834 151 E CB 1.832 31.505 29.700 -0.044 0.000 1.226 151 E HN 0.479 nan 8.360 nan 0.000 0.419 152 A N 2.380 125.173 122.820 -0.045 0.000 2.305 152 A HA 0.838 5.158 4.320 -0.000 0.000 0.322 152 A C 0.183 177.724 177.584 -0.072 0.000 1.187 152 A CA 0.359 52.358 52.037 -0.064 0.000 0.825 152 A CB 1.406 20.361 19.000 -0.075 0.000 1.164 152 A HN 0.605 nan 8.150 nan 0.000 0.498 153 G N 0.069 108.805 108.800 -0.107 0.000 3.099 153 G HA2 0.567 4.527 3.960 -0.000 0.000 0.151 153 G HA3 0.567 4.527 3.960 -0.000 0.000 0.151 153 G C 0.561 175.321 174.900 -0.234 0.000 1.265 153 G CA 0.537 45.566 45.100 -0.117 0.000 0.981 153 G HN 0.951 nan 8.290 nan 0.000 0.601 154 T N -1.942 112.457 114.554 -0.258 0.000 2.636 154 T HA 0.621 4.971 4.350 -0.000 0.000 0.199 154 T C -0.429 173.831 174.700 -0.734 0.000 0.770 154 T CA -0.161 61.719 62.100 -0.366 0.000 1.712 154 T CB 0.191 69.009 68.868 -0.084 0.000 3.035 154 T HN 0.157 nan 8.240 nan 0.000 0.396 155 F N 0.890 120.782 119.950 -0.098 0.000 2.588 155 F HA 0.453 4.979 4.527 -0.000 0.000 0.314 155 F C 0.109 175.684 175.800 -0.376 0.000 1.069 155 F CA -1.241 56.644 58.000 -0.191 0.000 0.931 155 F CB 1.449 40.428 39.000 -0.035 0.000 1.260 155 F HN 0.427 nan 8.300 nan 0.000 0.465 156 E N 0.755 120.600 120.200 -0.592 0.000 2.568 156 E HA 0.143 4.493 4.350 -0.000 0.000 0.262 156 E C 0.087 176.467 176.600 -0.367 0.000 0.961 156 E CA 0.519 56.539 56.400 -0.632 0.000 0.945 156 E CB 0.644 29.704 29.700 -1.066 0.000 0.924 156 E HN 0.738 nan 8.360 nan 0.000 0.467 157 A N 3.076 125.781 122.820 -0.192 0.000 2.390 157 A HA 0.185 4.505 4.320 -0.000 0.000 0.225 157 A C 0.308 177.864 177.584 -0.046 0.000 1.232 157 A CA 0.069 52.058 52.037 -0.080 0.000 0.964 157 A CB 0.612 19.578 19.000 -0.056 0.000 1.064 157 A HN 0.369 nan 8.150 nan 0.000 0.525 158 V N -4.297 115.582 119.914 -0.058 0.000 3.102 158 V HA 1.000 5.120 4.120 -0.000 0.000 0.312 158 V C 0.015 176.110 176.094 0.003 0.000 1.135 158 V CA -0.175 62.113 62.300 -0.020 0.000 1.022 158 V CB 1.036 32.844 31.823 -0.025 0.000 1.056 158 V HN 1.614 nan 8.190 nan 0.000 0.436 159 G N 0.842 109.659 108.800 0.028 0.000 2.346 159 G HA2 0.203 4.163 3.960 -0.000 0.000 0.294 159 G HA3 0.203 4.163 3.960 -0.000 0.000 0.294 159 G C -0.882 174.056 174.900 0.064 0.000 1.294 159 G CA -0.239 44.894 45.100 0.055 0.000 0.962 159 G HN 1.391 nan 8.290 nan 0.000 0.508 160 E N -0.530 119.717 120.200 0.079 0.000 2.398 160 E HA 0.350 4.700 4.350 -0.000 0.000 0.263 160 E C -0.310 176.339 176.600 0.082 0.000 1.046 160 E CA -0.358 56.086 56.400 0.074 0.000 0.908 160 E CB 0.373 30.125 29.700 0.086 0.000 0.963 160 E HN 0.308 nan 8.360 nan 0.000 0.431 161 I N 2.940 123.550 120.570 0.068 0.000 2.404 161 I HA 0.241 4.411 4.170 -0.000 0.000 0.293 161 I C -0.242 175.913 176.117 0.064 0.000 0.992 161 I CA -0.396 60.941 61.300 0.062 0.000 1.149 161 I CB 1.299 39.327 38.000 0.045 0.000 1.315 161 I HN 0.433 nan 8.210 nan 0.000 0.446 162 S N 3.308 119.036 115.700 0.047 0.000 2.634 162 S HA 0.588 5.058 4.470 -0.000 0.000 0.296 162 S C -0.278 174.331 174.600 0.016 0.000 1.104 162 S CA -0.534 57.686 58.200 0.033 0.000 0.920 162 S CB 2.202 65.411 63.200 0.016 0.000 1.111 162 S HN 0.567 nan 8.310 nan 0.000 0.493 163 T N 2.540 117.098 114.554 0.006 0.000 2.767 163 T HA 0.342 4.692 4.350 -0.000 0.000 0.288 163 T C -0.326 174.365 174.700 -0.016 0.000 0.963 163 T CA -0.397 61.702 62.100 -0.002 0.000 1.019 163 T CB 0.529 69.397 68.868 -0.001 0.000 0.923 163 T HN 0.377 nan 8.240 nan 0.000 0.468 164 L N 4.435 125.647 121.223 -0.018 0.000 2.500 164 L HA 0.253 4.593 4.340 -0.000 0.000 0.272 164 L C 1.426 178.278 176.870 -0.029 0.000 1.149 164 L CA 0.380 55.203 54.840 -0.028 0.000 0.897 164 L CB 0.041 42.085 42.059 -0.025 0.000 1.178 164 L HN 0.637 nan 8.230 nan 0.000 0.473 165 R N 3.568 124.046 120.500 -0.037 0.000 2.055 165 R HA 0.137 4.477 4.340 -0.000 0.000 0.221 165 R C -0.381 175.897 176.300 -0.037 0.000 1.154 165 R CA 1.143 57.221 56.100 -0.036 0.000 0.975 165 R CB 0.336 30.611 30.300 -0.041 0.000 0.869 165 R HN 0.869 nan 8.270 nan 0.000 0.437 166 E N -0.435 119.738 120.200 -0.046 0.000 2.388 166 E HA 0.214 4.564 4.350 -0.000 0.000 0.280 166 E C -1.223 175.344 176.600 -0.055 0.000 1.019 166 E CA -0.737 55.636 56.400 -0.045 0.000 0.806 166 E CB 1.076 30.750 29.700 -0.044 0.000 1.246 166 E HN 0.044 nan 8.360 nan 0.000 0.443 167 I N 2.074 122.614 120.570 -0.051 0.000 2.441 167 I HA 0.101 4.271 4.170 -0.000 0.000 0.287 167 I C 0.006 176.085 176.117 -0.063 0.000 1.049 167 I CA -0.708 60.558 61.300 -0.056 0.000 1.381 167 I CB 0.403 38.376 38.000 -0.045 0.000 1.409 167 I HN 0.390 nan 8.210 nan 0.000 0.523 168 L N 5.171 126.348 121.223 -0.076 0.000 2.476 168 L HA 0.123 4.463 4.340 -0.000 0.000 0.264 168 L C 1.575 178.402 176.870 -0.071 0.000 1.224 168 L CA 0.791 55.585 54.840 -0.077 0.000 0.821 168 L CB 0.359 42.360 42.059 -0.096 0.000 1.101 168 L HN 0.758 nan 8.230 nan 0.000 0.488 169 A N 1.124 123.906 122.820 -0.064 0.000 1.917 169 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 169 A C 1.633 179.170 177.584 -0.079 0.000 1.182 169 A CA 1.875 53.877 52.037 -0.060 0.000 0.633 169 A CB -1.045 17.927 19.000 -0.046 0.000 0.819 169 A HN 0.957 nan 8.150 nan 0.000 0.448 170 D N -1.489 118.864 120.400 -0.079 0.000 2.354 170 D HA 0.132 4.772 4.640 -0.000 0.000 0.216 170 D C 1.320 177.451 176.300 -0.283 0.000 0.970 170 D CA 1.295 55.225 54.000 -0.116 0.000 0.905 170 D CB -1.026 39.764 40.800 -0.017 0.000 0.903 170 D HN 0.994 nan 8.370 nan 0.000 0.508 171 G N -0.221 108.459 108.800 -0.200 0.000 2.175 171 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.265 171 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.265 171 G C 0.731 175.519 174.900 -0.186 0.000 0.979 171 G CA 0.870 45.842 45.100 -0.213 0.000 0.663 171 G HN 0.633 nan 8.290 nan 0.000 0.533 172 H N -0.936 118.171 119.070 0.062 0.000 2.827 172 H HA 0.348 4.904 4.556 -0.000 0.000 0.269 172 H C 1.549 176.951 175.328 0.122 0.000 1.031 172 H CA -0.131 55.996 56.048 0.131 0.000 1.202 172 H CB 0.620 30.526 29.762 0.239 0.000 1.511 172 H HN 0.363 nan 8.280 nan 0.000 0.517 173 R N 0.510 121.051 120.500 0.068 0.000 2.892 173 R HA 0.798 5.138 4.340 -0.000 0.000 0.265 173 R C -1.243 174.987 176.300 -0.117 0.000 1.025 173 R CA -0.965 55.065 56.100 -0.116 0.000 0.982 173 R CB 2.192 32.306 30.300 -0.310 0.000 1.185 173 R HN 0.055 nan 8.270 nan 0.000 0.484 174 A N 1.338 124.061 122.820 -0.162 0.000 2.486 174 A HA 0.500 4.820 4.320 -0.000 0.000 0.300 174 A C -1.699 175.800 177.584 -0.141 0.000 1.048 174 A CA -0.651 51.313 52.037 -0.123 0.000 0.696 174 A CB 1.540 20.480 19.000 -0.099 0.000 1.278 174 A HN 0.502 nan 8.150 nan 0.000 0.405 175 L N 3.596 124.752 121.223 -0.111 0.000 2.260 175 L HA 0.675 5.015 4.340 -0.000 0.000 0.289 175 L C -0.164 176.656 176.870 -0.083 0.000 1.057 175 L CA -0.153 54.624 54.840 -0.104 0.000 0.811 175 L CB 1.065 43.071 42.059 -0.090 0.000 1.184 175 L HN 0.892 nan 8.230 nan 0.000 0.429 176 V N 3.475 123.339 119.914 -0.084 0.000 2.919 176 V HA 0.818 4.937 4.120 -0.000 0.000 0.316 176 V C -0.739 175.321 176.094 -0.057 0.000 1.077 176 V CA -0.733 61.529 62.300 -0.063 0.000 0.977 176 V CB 1.973 33.761 31.823 -0.059 0.000 1.039 176 V HN 0.427 nan 8.190 nan 0.000 0.441 177 V N 2.981 122.869 119.914 -0.042 0.000 2.443 177 V HA 0.782 4.902 4.120 -0.000 0.000 0.293 177 V C 0.881 176.957 176.094 -0.030 0.000 1.021 177 V CA 0.440 62.714 62.300 -0.043 0.000 0.848 177 V CB 0.915 32.716 31.823 -0.037 0.000 0.998 177 V HN 1.325 nan 8.190 nan 0.000 0.424 178 G N 1.983 110.754 108.800 -0.048 0.000 2.510 178 G HA2 0.314 4.274 3.960 -0.000 0.000 0.280 178 G HA3 0.314 4.274 3.960 -0.000 0.000 0.280 178 G C 0.752 175.624 174.900 -0.046 0.000 1.386 178 G CA 0.409 45.493 45.100 -0.028 0.000 1.047 178 G HN 1.016 nan 8.290 nan 0.000 0.527 179 H N -2.178 116.890 119.070 -0.003 0.000 2.357 179 H HA 0.229 4.785 4.556 -0.000 0.000 0.301 179 H C 1.882 177.209 175.328 -0.003 0.000 1.082 179 H CA 1.351 57.398 56.048 -0.001 0.000 1.342 179 H CB -0.139 29.625 29.762 0.003 0.000 1.389 179 H HN 0.411 nan 8.280 nan 0.000 0.511 180 A N 0.546 123.063 122.820 -0.505 0.000 2.412 180 A HA 0.149 4.469 4.320 -0.000 0.000 0.253 180 A C -0.069 177.422 177.584 -0.155 0.000 1.334 180 A CA 0.316 52.214 52.037 -0.232 0.000 0.929 180 A CB -0.633 18.210 19.000 -0.261 0.000 0.983 180 A HN 0.538 nan 8.150 nan 0.000 0.508 181 D N -0.200 120.126 120.400 -0.124 0.000 3.076 181 D HA -0.150 4.490 4.640 -0.000 0.000 0.218 181 D C 0.174 176.417 176.300 -0.095 0.000 1.156 181 D CA 1.459 55.409 54.000 -0.083 0.000 0.921 181 D CB -1.166 39.602 40.800 -0.054 0.000 1.113 181 D HN 0.872 nan 8.370 nan 0.000 0.418 182 E N 0.984 121.102 120.200 -0.136 0.000 2.324 182 E HA 0.194 4.544 4.350 -0.000 0.000 0.271 182 E C -0.110 176.436 176.600 -0.090 0.000 1.028 182 E CA 0.260 56.590 56.400 -0.116 0.000 0.890 182 E CB 0.866 30.478 29.700 -0.146 0.000 1.004 182 E HN 0.283 nan 8.360 nan 0.000 0.431 183 E N 3.189 123.344 120.200 -0.075 0.000 2.231 183 E HA 0.472 4.822 4.350 -0.000 0.000 0.277 183 E C -0.295 176.259 176.600 -0.078 0.000 0.999 183 E CA -0.607 55.750 56.400 -0.072 0.000 0.827 183 E CB 1.540 31.201 29.700 -0.065 0.000 1.101 183 E HN 0.403 nan 8.360 nan 0.000 0.393 184 R N 0.837 121.285 120.500 -0.087 0.000 2.739 184 R HA 0.489 4.829 4.340 -0.000 0.000 0.271 184 R C -1.407 174.812 176.300 -0.135 0.000 1.010 184 R CA -0.880 55.157 56.100 -0.105 0.000 0.897 184 R CB 1.868 32.109 30.300 -0.099 0.000 1.236 184 R HN 0.232 nan 8.270 nan 0.000 0.466 185 V N 2.343 122.151 119.914 -0.177 0.000 2.435 185 V HA 0.518 4.638 4.120 -0.000 0.000 0.290 185 V C -0.099 175.804 176.094 -0.318 0.000 1.030 185 V CA -0.637 61.517 62.300 -0.244 0.000 0.881 185 V CB 1.596 33.255 31.823 -0.273 0.000 0.983 185 V HN 0.591 nan 8.190 nan 0.000 0.445 186 V N 0.704 120.410 119.914 -0.347 0.000 3.001 186 V HA 0.688 4.808 4.120 -0.000 0.000 0.314 186 V C -0.935 174.844 176.094 -0.524 0.000 1.099 186 V CA -1.323 60.727 62.300 -0.417 0.000 0.989 186 V CB 1.733 33.391 31.823 -0.275 0.000 1.040 186 V HN 0.813 nan 8.190 nan 0.000 0.434 187 W N 1.374 122.326 121.300 -0.579 0.000 2.202 187 W HA 0.632 5.292 4.660 0.000 0.000 0.332 187 W C -0.019 176.139 176.519 -0.601 0.000 1.263 187 W CA -0.563 56.350 57.345 -0.719 0.000 1.223 187 W CB 0.689 29.290 29.460 -1.431 0.000 1.128 187 W HN 0.488 nan 8.180 nan 0.000 0.573 188 L N 3.616 124.835 121.223 -0.007 0.000 2.276 188 L HA 0.456 4.796 4.340 -0.000 0.000 0.286 188 L C 0.736 177.699 176.870 0.155 0.000 1.061 188 L CA -0.865 53.991 54.840 0.027 0.000 0.807 188 L CB 0.358 42.455 42.059 0.063 0.000 1.177 188 L HN 0.549 nan 8.230 nan 0.000 0.429 189 A N 2.126 125.050 122.820 0.173 0.000 2.386 189 A HA 0.014 4.334 4.320 -0.000 0.000 0.246 189 A C 1.015 178.620 177.584 0.035 0.000 1.089 189 A CA 0.008 52.171 52.037 0.211 0.000 0.790 189 A CB 0.227 19.278 19.000 0.085 0.000 1.042 189 A HN 0.920 nan 8.150 nan 0.000 0.497 190 D N 0.381 120.801 120.400 0.034 0.000 2.204 190 D HA -0.178 4.462 4.640 -0.000 0.000 0.189 190 D C -0.756 175.495 176.300 -0.081 0.000 1.006 190 D CA 2.737 56.743 54.000 0.010 0.000 0.855 190 D CB -0.541 40.336 40.800 0.127 0.000 0.946 190 D HN 0.407 nan 8.370 nan 0.000 0.448 191 P HA -0.089 nan 4.420 nan 0.000 0.231 191 P C 1.105 178.347 177.300 -0.097 0.000 1.158 191 P CA 0.914 63.904 63.100 -0.183 0.000 0.763 191 P CB -0.069 31.443 31.700 -0.313 0.000 0.805 192 L N -0.896 120.283 121.223 -0.073 0.000 2.590 192 L HA 0.185 4.525 4.340 -0.000 0.000 0.227 192 L C 2.285 179.159 176.870 0.006 0.000 1.099 192 L CA 0.315 55.139 54.840 -0.027 0.000 0.872 192 L CB -0.177 41.869 42.059 -0.022 0.000 1.088 192 L HN -0.047 nan 8.230 nan 0.000 0.479 193 I N -3.988 116.597 120.570 0.025 0.000 4.032 193 I HA 0.393 4.563 4.170 -0.000 0.000 0.313 193 I C 1.013 177.157 176.117 0.044 0.000 1.272 193 I CA -0.019 61.316 61.300 0.057 0.000 1.307 193 I CB 0.135 38.212 38.000 0.128 0.000 1.155 193 I HN -0.020 nan 8.210 nan 0.000 0.431 212 R N 1.045 121.546 120.500 0.001 0.000 2.428 212 R HA 0.660 5.000 4.340 -0.000 0.000 0.294 212 R C -0.162 176.138 176.300 -0.001 0.000 1.000 212 R CA -0.760 55.340 56.100 0.000 0.000 0.960 212 R CB 1.418 31.718 30.300 0.000 0.000 1.076 212 R HN 0.060 nan 8.270 nan 0.000 0.475 213 K N 2.416 122.815 120.400 -0.002 0.000 2.494 213 K HA 0.004 4.324 4.320 -0.000 0.000 0.273 213 K C -0.206 176.390 176.600 -0.006 0.000 0.970 213 K CA 0.126 56.411 56.287 -0.004 0.000 0.963 213 K CB 0.299 32.795 32.500 -0.005 0.000 0.913 213 K HN 0.419 nan 8.250 nan 0.000 0.502 214 L N 3.144 124.362 121.223 -0.008 0.000 2.397 214 L HA 0.252 4.592 4.340 -0.000 0.000 0.271 214 L C 0.499 177.362 176.870 -0.012 0.000 1.148 214 L CA -0.157 54.678 54.840 -0.010 0.000 0.825 214 L CB 0.568 42.620 42.059 -0.013 0.000 1.117 214 L HN 0.501 nan 8.230 nan 0.000 0.456 215 R N 2.511 123.005 120.500 -0.011 0.000 2.740 215 R HA 0.460 4.800 4.340 -0.000 0.000 0.282 215 R C -2.554 173.738 176.300 -0.014 0.000 0.969 215 R CA -2.198 53.895 56.100 -0.012 0.000 0.918 215 R CB 1.220 31.515 30.300 -0.009 0.000 1.175 215 R HN 0.288 nan 8.270 nan 0.000 0.464 216 P HA -0.097 nan 4.420 nan 0.000 0.263 216 P C 0.679 177.972 177.300 -0.013 0.000 1.175 216 P CA 1.322 64.412 63.100 -0.017 0.000 0.761 216 P CB 0.439 32.129 31.700 -0.018 0.000 0.794 217 G N 1.489 110.282 108.800 -0.012 0.000 2.194 217 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.236 217 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.236 217 G C -0.025 174.873 174.900 -0.004 0.000 0.987 217 G CA -0.276 44.819 45.100 -0.008 0.000 0.635 217 G HN 0.506 nan 8.290 nan 0.000 0.520 218 D N 1.103 121.500 120.400 -0.006 0.000 2.372 218 D HA 0.520 5.160 4.640 -0.000 0.000 0.243 218 D C 0.432 176.733 176.300 0.002 0.000 1.121 218 D CA 0.452 54.451 54.000 -0.002 0.000 0.898 218 D CB 1.236 42.034 40.800 -0.003 0.000 1.202 218 D HN 0.133 nan 8.370 nan 0.000 0.428 219 S N 1.011 116.716 115.700 0.008 0.000 2.499 219 S HA 0.478 4.948 4.470 -0.000 0.000 0.279 219 S C -0.030 174.582 174.600 0.020 0.000 1.219 219 S CA -0.668 57.540 58.200 0.015 0.000 1.062 219 S CB 0.486 63.697 63.200 0.018 0.000 0.978 219 S HN 0.195 nan 8.310 nan 0.000 0.489 220 L N 3.204 124.442 121.223 0.024 0.000 2.365 220 L HA 0.521 4.861 4.340 -0.000 0.000 0.273 220 L C -0.678 176.229 176.870 0.061 0.000 1.000 220 L CA -1.055 53.805 54.840 0.033 0.000 0.819 220 L CB 1.545 43.609 42.059 0.009 0.000 1.284 220 L HN 0.439 nan 8.230 nan 0.000 0.418 221 L N 4.931 126.215 121.223 0.101 0.000 2.361 221 L HA 0.445 4.785 4.340 -0.000 0.000 0.278 221 L C -0.197 176.804 176.870 0.218 0.000 1.113 221 L CA 0.198 55.135 54.840 0.163 0.000 0.849 221 L CB 1.064 43.241 42.059 0.197 0.000 1.155 221 L HN 0.418 nan 8.230 nan 0.000 0.452 222 V N 1.712 121.739 119.914 0.189 0.000 3.001 222 V HA 0.709 4.829 4.120 -0.000 0.000 0.314 222 V C -1.087 175.153 176.094 0.244 0.000 1.099 222 V CA -0.760 61.626 62.300 0.144 0.000 0.989 222 V CB 2.005 33.849 31.823 0.035 0.000 1.040 222 V HN 0.782 nan 8.190 nan 0.000 0.434 223 D N 1.925 122.465 120.400 0.232 0.000 2.440 223 D HA 0.333 4.973 4.640 -0.000 0.000 0.252 223 D C 1.016 177.367 176.300 0.085 0.000 1.180 223 D CA 0.399 54.542 54.000 0.238 0.000 0.894 223 D CB 1.978 43.041 40.800 0.438 0.000 1.111 223 D HN 0.925 nan 8.370 nan 0.000 0.544 224 T N 1.223 115.805 114.554 0.047 0.000 2.985 224 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 224 T C 1.502 176.166 174.700 -0.061 0.000 1.076 224 T CA 0.556 62.648 62.100 -0.013 0.000 1.135 224 T CB 0.204 69.074 68.868 0.004 0.000 0.890 224 T HN 0.100 nan 8.240 nan 0.000 0.480 225 K N 2.287 122.654 120.400 -0.054 0.000 1.984 225 K HA 0.234 4.554 4.320 -0.000 0.000 0.209 225 K C 2.685 178.866 176.600 -0.698 0.000 1.046 225 K CA 1.575 57.765 56.287 -0.162 0.000 0.934 225 K CB -1.264 31.279 32.500 0.073 0.000 0.717 225 K HN 0.497 nan 8.250 nan 0.000 0.438 226 A N 0.261 122.671 122.820 -0.684 0.000 2.066 226 A HA 0.139 4.459 4.320 -0.000 0.000 0.218 226 A C 1.237 178.717 177.584 -0.174 0.000 1.157 226 A CA 1.320 52.907 52.037 -0.750 0.000 0.670 226 A CB -0.563 18.371 19.000 -0.110 0.000 0.804 226 A HN 0.440 nan 8.150 nan 0.000 0.453 227 G N -2.296 106.440 108.800 -0.106 0.000 2.289 227 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.280 227 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.280 227 G C -0.343 174.497 174.900 -0.101 0.000 1.089 227 G CA 0.386 45.431 45.100 -0.092 0.000 0.939 227 G HN 0.510 nan 8.290 nan 0.000 0.499 228 Y N -0.547 119.658 120.300 -0.158 0.000 2.477 228 Y HA 0.649 5.199 4.550 -0.000 0.000 0.347 228 Y C 0.321 175.869 175.900 -0.587 0.000 0.981 228 Y CA -0.036 57.867 58.100 -0.327 0.000 1.033 228 Y CB 2.283 40.465 38.460 -0.464 0.000 1.245 228 Y HN 0.639 nan 8.280 nan 0.000 0.455 229 A N 2.748 125.333 122.820 -0.392 0.000 2.324 229 A HA 0.685 5.005 4.320 -0.000 0.000 0.330 229 A C -1.016 176.331 177.584 -0.396 0.000 1.165 229 A CA -0.246 51.589 52.037 -0.336 0.000 0.813 229 A CB 0.347 19.262 19.000 -0.142 0.000 1.197 229 A HN 0.774 nan 8.150 nan 0.000 0.484 230 F N -0.156 119.846 119.950 0.087 0.000 2.699 230 F HA 0.361 4.888 4.527 -0.000 0.000 0.295 230 F C 0.771 176.535 175.800 -0.059 0.000 1.052 230 F CA 0.372 58.383 58.000 0.018 0.000 1.239 230 F CB 0.714 39.759 39.000 0.075 0.000 1.018 230 F HN 0.619 nan 8.300 nan 0.000 0.627 231 E N 0.404 120.701 120.200 0.161 0.000 2.354 231 E HA 0.262 4.612 4.350 -0.000 0.000 0.283 231 E C -1.162 175.474 176.600 0.060 0.000 0.938 231 E CA -0.757 55.694 56.400 0.085 0.000 0.777 231 E CB 1.916 31.677 29.700 0.102 0.000 1.222 231 E HN -0.032 nan 8.360 nan 0.000 0.423 232 R N 4.586 125.105 120.500 0.031 0.000 2.340 232 R HA 0.322 4.662 4.340 -0.000 0.000 0.300 232 R C -0.495 175.821 176.300 0.025 0.000 1.069 232 R CA -0.305 55.809 56.100 0.023 0.000 0.984 232 R CB 0.482 30.789 30.300 0.011 0.000 1.003 232 R HN 0.360 nan 8.270 nan 0.000 0.459 233 I N 7.129 127.714 120.570 0.026 0.000 2.354 233 I HA 0.321 4.490 4.170 -0.000 0.000 0.286 233 I C -2.102 174.025 176.117 0.017 0.000 1.007 233 I CA -2.885 58.430 61.300 0.025 0.000 1.167 233 I CB 1.194 39.212 38.000 0.030 0.000 1.320 233 I HN 0.492 nan 8.210 nan 0.000 0.458 234 P HA 0.241 nan 4.420 nan 0.000 0.271 234 P C -0.541 176.764 177.300 0.010 0.000 1.218 234 P CA -0.272 62.834 63.100 0.010 0.000 0.780 234 P CB 0.850 32.556 31.700 0.009 0.000 0.901 235 K N 1.631 122.036 120.400 0.008 0.000 2.376 235 K HA 0.618 4.938 4.320 -0.000 0.000 0.257 235 K C -0.339 176.264 176.600 0.006 0.000 0.939 235 K CA -0.765 55.526 56.287 0.007 0.000 0.809 235 K CB 2.314 34.819 32.500 0.008 0.000 1.121 235 K HN 0.503 nan 8.250 nan 0.000 0.425 236 A N 2.810 125.633 122.820 0.005 0.000 2.406 236 A HA 0.077 4.397 4.320 -0.000 0.000 0.243 236 A C 0.110 177.696 177.584 0.004 0.000 1.082 236 A CA -0.126 51.913 52.037 0.004 0.000 0.786 236 A CB 0.216 19.218 19.000 0.004 0.000 1.029 236 A HN 0.599 nan 8.150 nan 0.000 0.495 237 E N 0.949 121.151 120.200 0.003 0.000 2.384 237 E HA 0.097 4.447 4.350 -0.000 0.000 0.266 237 E C 1.435 178.037 176.600 0.002 0.000 1.012 237 E CA -0.056 56.346 56.400 0.003 0.000 0.901 237 E CB 1.017 30.718 29.700 0.002 0.000 0.967 237 E HN 0.378 nan 8.360 nan 0.000 0.435 238 V N 3.491 123.407 119.914 0.002 0.000 2.392 238 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 238 V C 2.248 178.343 176.094 0.002 0.000 1.059 238 V CA 2.261 64.562 62.300 0.002 0.000 1.051 238 V CB -0.535 31.289 31.823 0.002 0.000 0.658 238 V HN 0.639 nan 8.190 nan 0.000 0.455 239 E N 0.084 120.285 120.200 0.002 0.000 2.152 239 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 239 E C 1.539 178.140 176.600 0.001 0.000 0.983 239 E CA 1.482 57.882 56.400 0.001 0.000 0.818 239 E CB -0.627 29.073 29.700 0.001 0.000 0.758 239 E HN 0.582 nan 8.360 nan 0.000 0.467 240 D N 1.378 121.779 120.400 0.002 0.000 2.117 240 D HA -0.053 4.587 4.640 -0.000 0.000 0.198 240 D C 2.351 178.652 176.300 0.002 0.000 0.982 240 D CA 0.825 54.826 54.000 0.002 0.000 0.828 240 D CB -0.148 40.653 40.800 0.002 0.000 0.967 240 D HN 0.232 nan 8.370 nan 0.000 0.464 241 L N 0.593 121.818 121.223 0.002 0.000 2.046 241 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 241 L C 2.640 179.511 176.870 0.001 0.000 1.077 241 L CA 0.606 55.447 54.840 0.002 0.000 0.747 241 L CB -0.538 41.523 42.059 0.002 0.000 0.896 241 L HN -0.080 nan 8.230 nan 0.000 0.432 242 V N 0.225 120.140 119.914 0.001 0.000 2.287 242 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 242 V C 2.494 178.589 176.094 0.001 0.000 1.053 242 V CA 1.693 63.993 62.300 0.001 0.000 1.027 242 V CB -0.396 31.428 31.823 0.001 0.000 0.646 242 V HN 0.345 nan 8.190 nan 0.000 0.447 243 L N -0.264 120.959 121.223 0.001 0.000 2.012 243 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 243 L C 2.649 179.519 176.870 0.001 0.000 1.073 243 L CA 2.230 57.071 54.840 0.001 0.000 0.748 243 L CB -0.533 41.526 42.059 0.001 0.000 0.891 243 L HN 0.467 nan 8.230 nan 0.000 0.431 244 E N -0.045 120.156 120.200 0.001 0.000 2.153 244 E HA -0.295 4.055 4.350 -0.000 0.000 0.194 244 E C 2.036 178.637 176.600 0.001 0.000 0.988 244 E CA 1.413 57.813 56.400 0.001 0.000 0.811 244 E CB 0.102 29.803 29.700 0.001 0.000 0.746 244 E HN 0.461 nan 8.360 nan 0.000 0.466 245 E N -0.030 120.171 120.200 0.001 0.000 2.072 245 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 245 E C 2.054 178.654 176.600 0.000 0.000 0.982 245 E CA 0.864 57.264 56.400 0.000 0.000 0.803 245 E CB 0.079 29.780 29.700 0.000 0.000 0.755 245 E HN 0.307 nan 8.360 nan 0.000 0.453 246 L N 0.412 121.635 121.223 0.000 0.000 2.202 246 L HA 0.085 4.425 4.340 -0.000 0.000 0.205 246 L C 1.462 178.332 176.870 0.000 0.000 1.083 246 L CA -0.192 54.649 54.840 0.000 0.000 0.790 246 L CB -0.106 41.953 42.059 0.000 0.000 0.942 246 L HN -0.034 nan 8.230 nan 0.000 0.452 247 V N 0.000 119.914 119.914 0.000 0.000 2.409 247 V HA 0.000 4.120 4.120 -0.000 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 0.001 0.000 1.184 247 V HN 0.000 nan 8.190 nan 0.000 0.556