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 1tb7_1_B DATA FIRST_RESID 86 DATA SEQUENCE TEQEDVLAKE LEDVNKWGLH VFRIAELSGN RPLTVIMHTI FQERDLLKTF DATA SEQUENCE KIPVDTLITY LMTLEDHYHA DVAYHNNIHA ADVVQSTHVL LSTPALEAVF DATA SEQUENCE TDLEILAAIF ASAIHDVDHP GVSNQFLINT NSELALMYND SSVLENHHLA DATA SEQUENCE VGFKLLQEEN CDIFQNLTKK QRQSLRKMVI DIVLATDMSK HMNLLADLKT DATA SEQUENCE MVETKKVTSS GVLLLDNYSD RIQVLQNMVH CADLSNPTKP LQLYRQWTDR DATA SEQUENCE IMEEFFRQGD RERERGMEIS PMCDKHNASV EKSQVGFIDY IVHPLWETWA DATA SEQUENCE DLVHPDAQDI LDTLEDNREW YQSTIP 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 86 T HA 0.000 nan 4.350 nan 0.000 0.228 86 T C 0.000 174.701 174.700 0.001 0.000 1.109 86 T CA 0.000 62.100 62.100 0.001 0.000 1.349 86 T CB 0.000 68.868 68.868 0.001 0.000 0.612 87 E N 1.622 121.822 120.200 0.000 0.000 2.110 87 E HA -0.207 4.142 4.350 -0.000 0.000 0.193 87 E C 1.770 178.371 176.600 0.001 0.000 0.988 87 E CA 1.371 57.772 56.400 0.001 0.000 0.804 87 E CB 0.194 29.894 29.700 -0.001 0.000 0.745 87 E HN 0.680 nan 8.360 nan 0.000 0.458 88 Q N 0.336 120.136 119.800 0.000 0.000 2.046 88 Q HA -0.191 4.149 4.340 -0.000 0.000 0.200 88 Q C 1.841 177.843 176.000 0.002 0.000 0.975 88 Q CA 1.661 57.465 55.803 0.000 0.000 0.836 88 Q CB 0.108 28.844 28.738 -0.002 0.000 0.896 88 Q HN 0.309 nan 8.270 nan 0.000 0.428 89 E N 0.181 120.382 120.200 0.002 0.000 2.150 89 E HA -0.180 4.169 4.350 -0.000 0.000 0.193 89 E C 1.652 178.256 176.600 0.006 0.000 0.985 89 E CA 0.941 57.343 56.400 0.004 0.000 0.814 89 E CB 0.046 29.748 29.700 0.005 0.000 0.752 89 E HN 0.363 nan 8.360 nan 0.000 0.466 90 D N 0.155 120.558 120.400 0.005 0.000 2.097 90 D HA -0.101 4.539 4.640 -0.000 0.000 0.197 90 D C 1.982 178.286 176.300 0.007 0.000 0.984 90 D CA 0.700 54.704 54.000 0.006 0.000 0.826 90 D CB 0.204 41.007 40.800 0.005 0.000 0.973 90 D HN -0.016 nan 8.370 nan 0.000 0.460 91 V N 1.276 121.195 119.914 0.008 0.000 2.515 91 V HA -0.192 3.927 4.120 -0.000 0.000 0.250 91 V C 2.501 178.603 176.094 0.014 0.000 1.058 91 V CA 0.867 63.174 62.300 0.013 0.000 1.064 91 V CB -0.340 31.490 31.823 0.013 0.000 0.675 91 V HN 0.177 nan 8.190 nan 0.000 0.461 92 L N 1.240 122.469 121.223 0.010 0.000 2.017 92 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 92 L C 2.458 179.331 176.870 0.005 0.000 1.073 92 L CA 2.430 57.275 54.840 0.008 0.000 0.745 92 L CB -1.048 41.014 42.059 0.005 0.000 0.894 92 L HN 0.207 nan 8.230 nan 0.000 0.432 93 A N -0.584 122.239 122.820 0.004 0.000 1.902 93 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 93 A C 2.470 180.053 177.584 -0.001 0.000 1.181 93 A CA 2.026 54.063 52.037 0.001 0.000 0.623 93 A CB -0.634 18.368 19.000 0.003 0.000 0.818 93 A HN 0.528 nan 8.150 nan 0.000 0.443 94 K N -0.537 119.865 120.400 0.003 0.000 2.057 94 K HA -0.149 4.170 4.320 -0.000 0.000 0.206 94 K C 1.833 178.430 176.600 -0.005 0.000 1.050 94 K CA 1.420 57.709 56.287 0.002 0.000 0.935 94 K CB -0.079 32.427 32.500 0.010 0.000 0.715 94 K HN 0.388 nan 8.250 nan 0.000 0.439 95 E N 0.735 120.936 120.200 0.002 0.000 2.153 95 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 95 E C 1.959 178.537 176.600 -0.037 0.000 0.988 95 E CA 0.884 57.278 56.400 -0.011 0.000 0.811 95 E CB -0.062 29.654 29.700 0.026 0.000 0.746 95 E HN 0.388 nan 8.360 nan 0.000 0.466 96 L N 0.905 122.114 121.223 -0.023 0.000 2.465 96 L HA -0.087 4.253 4.340 -0.000 0.000 0.224 96 L C 1.983 178.838 176.870 -0.024 0.000 1.145 96 L CA 0.542 55.366 54.840 -0.027 0.000 0.834 96 L CB -0.191 41.855 42.059 -0.022 0.000 0.944 96 L HN 0.056 nan 8.230 nan 0.000 0.451 97 E N -0.113 120.074 120.200 -0.021 0.000 2.338 97 E HA -0.162 4.188 4.350 -0.000 0.000 0.197 97 E C 0.533 177.124 176.600 -0.014 0.000 1.007 97 E CA 0.592 56.984 56.400 -0.013 0.000 0.849 97 E CB 0.065 29.759 29.700 -0.011 0.000 0.774 97 E HN 0.453 nan 8.360 nan 0.000 0.506 98 D N 0.324 120.702 120.400 -0.038 0.000 2.336 98 D HA -0.024 4.616 4.640 -0.000 0.000 0.228 98 D C 1.418 177.710 176.300 -0.013 0.000 1.120 98 D CA 0.046 54.019 54.000 -0.046 0.000 0.839 98 D CB 0.542 41.264 40.800 -0.130 0.000 0.932 98 D HN -0.030 nan 8.370 nan 0.000 0.509 99 V N 1.028 120.949 119.914 0.012 0.000 2.594 99 V HA -0.197 3.923 4.120 -0.000 0.000 0.253 99 V C 1.143 177.341 176.094 0.173 0.000 1.069 99 V CA 1.447 63.777 62.300 0.049 0.000 1.082 99 V CB -0.155 31.671 31.823 0.005 0.000 0.680 99 V HN 0.173 nan 8.190 nan 0.000 0.469 100 N N 0.190 118.987 118.700 0.162 0.000 2.383 100 N HA 0.100 4.839 4.740 -0.000 0.000 0.192 100 N C 0.155 175.731 175.510 0.111 0.000 1.141 100 N CA 0.310 53.460 53.050 0.166 0.000 0.851 100 N CB 0.168 38.729 38.487 0.123 0.000 0.976 100 N HN 0.556 nan 8.380 nan 0.000 0.465 101 K N -0.389 120.073 120.400 0.104 0.000 2.207 101 K HA 0.201 4.521 4.320 -0.000 0.000 0.255 101 K C -0.560 176.140 176.600 0.167 0.000 0.941 101 K CA -0.716 55.641 56.287 0.117 0.000 0.825 101 K CB 1.932 34.465 32.500 0.056 0.000 1.119 101 K HN 0.053 nan 8.250 nan 0.000 0.430 102 W N 1.855 123.143 121.300 -0.020 0.000 2.303 102 W HA 0.106 4.765 4.660 -0.000 0.000 0.318 102 W C 0.530 177.036 176.519 -0.022 0.000 1.362 102 W CA 1.391 58.719 57.345 -0.027 0.000 1.234 102 W CB 0.817 30.249 29.460 -0.046 0.000 1.248 102 W HN 0.978 nan 8.180 nan 0.000 0.546 103 G N 4.121 112.803 108.800 -0.196 0.000 2.138 103 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.193 103 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.193 103 G C -0.428 174.437 174.900 -0.059 0.000 0.998 103 G CA -0.250 44.797 45.100 -0.088 0.000 0.668 103 G HN 0.578 nan 8.290 nan 0.000 0.516 104 L N 1.479 122.633 121.223 -0.116 0.000 2.573 104 L HA 0.276 4.616 4.340 -0.000 0.000 0.290 104 L C 1.027 177.876 176.870 -0.035 0.000 1.247 104 L CA 0.394 55.155 54.840 -0.133 0.000 0.876 104 L CB -0.026 41.968 42.059 -0.108 0.000 1.123 104 L HN 0.370 nan 8.230 nan 0.000 0.505 105 H N 4.473 123.519 119.070 -0.039 0.000 3.195 105 H HA 0.033 4.589 4.556 -0.000 0.000 0.241 105 H C 1.169 176.455 175.328 -0.069 0.000 1.823 105 H CA -0.147 55.885 56.048 -0.028 0.000 1.466 105 H CB 0.400 30.158 29.762 -0.007 0.000 1.819 105 H HN 0.642 nan 8.280 nan 0.000 0.575 106 V N 1.993 121.877 119.914 -0.050 0.000 2.515 106 V HA -0.261 3.858 4.120 -0.000 0.000 0.250 106 V C 1.404 177.341 176.094 -0.261 0.000 1.058 106 V CA 1.700 63.879 62.300 -0.201 0.000 1.064 106 V CB -0.441 31.207 31.823 -0.292 0.000 0.675 106 V HN 0.534 nan 8.190 nan 0.000 0.461 107 F N 0.356 120.256 119.950 -0.084 0.000 2.206 107 F HA 0.002 4.529 4.527 -0.000 0.000 0.298 107 F C 2.531 178.274 175.800 -0.095 0.000 1.090 107 F CA 1.762 59.675 58.000 -0.146 0.000 1.323 107 F CB -0.684 38.175 39.000 -0.236 0.000 1.028 107 F HN 0.093 nan 8.300 nan 0.000 0.492 108 R N 0.869 121.433 120.500 0.107 0.000 2.092 108 R HA -0.066 4.274 4.340 -0.000 0.000 0.231 108 R C 2.022 178.341 176.300 0.032 0.000 1.119 108 R CA 1.318 57.450 56.100 0.053 0.000 0.970 108 R CB -0.813 29.518 30.300 0.053 0.000 0.864 108 R HN 0.303 nan 8.270 nan 0.000 0.440 109 I N 0.074 120.656 120.570 0.020 0.000 2.315 109 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 109 I C 2.219 178.325 176.117 -0.019 0.000 1.117 109 I CA 1.209 62.505 61.300 -0.006 0.000 1.404 109 I CB -0.330 37.654 38.000 -0.026 0.000 1.071 109 I HN 0.277 nan 8.210 nan 0.000 0.419 110 A N 0.493 123.296 122.820 -0.027 0.000 1.902 110 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 110 A C 2.210 179.788 177.584 -0.010 0.000 1.181 110 A CA 2.147 54.167 52.037 -0.027 0.000 0.623 110 A CB -0.520 18.465 19.000 -0.025 0.000 0.818 110 A HN 0.428 nan 8.150 nan 0.000 0.443 111 E N 0.360 120.561 120.200 0.002 0.000 2.028 111 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 111 E C 1.794 178.390 176.600 -0.007 0.000 0.988 111 E CA 1.409 57.807 56.400 -0.003 0.000 0.799 111 E CB -0.527 29.171 29.700 -0.004 0.000 0.755 111 E HN 0.552 nan 8.360 nan 0.000 0.447 112 L N 0.729 121.950 121.223 -0.003 0.000 2.191 112 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 112 L C 2.229 179.095 176.870 -0.006 0.000 1.103 112 L CA 1.390 56.228 54.840 -0.003 0.000 0.769 112 L CB -0.448 41.612 42.059 0.002 0.000 0.908 112 L HN 0.207 nan 8.230 nan 0.000 0.438 113 S N -0.738 114.957 115.700 -0.010 0.000 2.631 113 S HA 0.201 4.671 4.470 -0.000 0.000 0.217 113 S C 1.336 175.927 174.600 -0.015 0.000 0.958 113 S CA 0.189 58.381 58.200 -0.013 0.000 0.920 113 S CB 0.200 63.389 63.200 -0.018 0.000 0.776 113 S HN 0.491 nan 8.310 nan 0.000 0.517 114 G N 2.070 110.861 108.800 -0.014 0.000 2.272 114 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.280 114 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.280 114 G C 0.184 175.073 174.900 -0.018 0.000 1.067 114 G CA 0.005 45.096 45.100 -0.015 0.000 0.902 114 G HN 0.907 nan 8.290 nan 0.000 0.500 115 N N -1.506 117.183 118.700 -0.018 0.000 2.758 115 N HA -0.180 4.560 4.740 -0.000 0.000 0.248 115 N C 0.812 176.305 175.510 -0.030 0.000 1.076 115 N CA 1.451 54.488 53.050 -0.021 0.000 0.696 115 N CB -0.328 38.150 38.487 -0.014 0.000 0.979 115 N HN 0.654 nan 8.380 nan 0.000 0.550 116 R N -0.420 120.059 120.500 -0.035 0.000 2.816 116 R HA 0.271 4.611 4.340 -0.000 0.000 0.382 116 R C -1.660 174.608 176.300 -0.054 0.000 1.140 116 R CA -1.062 55.012 56.100 -0.044 0.000 1.050 116 R CB 0.527 30.804 30.300 -0.037 0.000 1.396 116 R HN 0.343 nan 8.270 nan 0.000 0.583 117 P HA -0.157 nan 4.420 nan 0.000 0.217 117 P C 1.389 178.632 177.300 -0.094 0.000 1.150 117 P CA 0.635 63.687 63.100 -0.081 0.000 0.832 117 P CB 0.416 32.054 31.700 -0.103 0.000 0.787 118 L N -0.143 121.009 121.223 -0.118 0.000 2.056 118 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 118 L C 2.281 179.097 176.870 -0.090 0.000 1.078 118 L CA 2.204 56.966 54.840 -0.130 0.000 0.749 118 L CB -1.682 40.269 42.059 -0.181 0.000 0.901 118 L HN -0.090 nan 8.230 nan 0.000 0.433 119 T N -0.697 113.809 114.554 -0.079 0.000 2.737 119 T HA -0.159 4.190 4.350 -0.000 0.000 0.265 119 T C 1.934 176.618 174.700 -0.027 0.000 1.038 119 T CA 2.020 64.078 62.100 -0.069 0.000 1.144 119 T CB -0.508 68.316 68.868 -0.073 0.000 0.866 119 T HN 0.395 nan 8.240 nan 0.000 0.434 120 V N 0.024 119.928 119.914 -0.015 0.000 2.427 120 V HA -0.015 4.105 4.120 -0.000 0.000 0.248 120 V C 2.234 178.339 176.094 0.018 0.000 1.051 120 V CA 1.320 63.635 62.300 0.025 0.000 1.048 120 V CB -0.982 30.846 31.823 0.008 0.000 0.666 120 V HN 0.455 nan 8.190 nan 0.000 0.456 121 I N -0.661 119.896 120.570 -0.022 0.000 2.286 121 I HA -0.135 4.035 4.170 -0.000 0.000 0.245 121 I C 2.874 178.982 176.117 -0.016 0.000 1.104 121 I CA 1.659 62.937 61.300 -0.037 0.000 1.397 121 I CB -0.290 37.671 38.000 -0.064 0.000 1.072 121 I HN 0.241 nan 8.210 nan 0.000 0.417 122 M N -0.254 119.340 119.600 -0.010 0.000 2.086 122 M HA -0.248 4.232 4.480 -0.000 0.000 0.261 122 M C 2.504 178.827 176.300 0.039 0.000 1.067 122 M CA 1.868 57.173 55.300 0.009 0.000 1.116 122 M CB -1.386 31.161 32.600 -0.088 0.000 1.348 122 M HN 0.290 nan 8.290 nan 0.000 0.407 123 H N 0.395 119.407 119.070 -0.098 0.000 2.319 123 H HA -0.090 4.466 4.556 -0.000 0.000 0.299 123 H C 1.778 177.126 175.328 0.033 0.000 1.092 123 H CA 2.412 58.425 56.048 -0.059 0.000 1.302 123 H CB -0.358 29.369 29.762 -0.058 0.000 1.373 123 H HN 0.255 nan 8.280 nan 0.000 0.497 124 T N 0.574 115.090 114.554 -0.064 0.000 2.720 124 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 124 T C 2.313 176.961 174.700 -0.086 0.000 1.037 124 T CA 1.643 63.666 62.100 -0.127 0.000 1.144 124 T CB -0.283 68.537 68.868 -0.080 0.000 0.864 124 T HN 0.283 nan 8.240 nan 0.000 0.444 125 I N -0.097 120.442 120.570 -0.052 0.000 2.315 125 I HA -0.091 4.079 4.170 -0.000 0.000 0.248 125 I C 1.946 178.100 176.117 0.063 0.000 1.117 125 I CA 1.082 62.303 61.300 -0.131 0.000 1.404 125 I CB -0.284 37.585 38.000 -0.219 0.000 1.071 125 I HN 0.136 nan 8.210 nan 0.000 0.419 126 F N 0.941 120.864 119.950 -0.045 0.000 2.171 126 F HA -0.208 4.319 4.527 -0.000 0.000 0.300 126 F C 2.692 178.495 175.800 0.003 0.000 1.090 126 F CA 1.289 59.307 58.000 0.029 0.000 1.293 126 F CB -0.573 38.483 39.000 0.092 0.000 1.013 126 F HN 0.093 nan 8.300 nan 0.000 0.486 127 Q N -0.170 119.689 119.800 0.099 0.000 2.083 127 Q HA -0.207 4.133 4.340 -0.000 0.000 0.198 127 Q C 2.191 178.194 176.000 0.005 0.000 0.969 127 Q CA 1.486 57.290 55.803 0.002 0.000 0.838 127 Q CB -0.535 28.119 28.738 -0.140 0.000 0.900 127 Q HN 0.410 nan 8.270 nan 0.000 0.436 128 E N 1.224 121.421 120.200 -0.006 0.000 2.085 128 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 128 E C 1.409 178.036 176.600 0.044 0.000 0.994 128 E CA 1.250 57.659 56.400 0.016 0.000 0.801 128 E CB 0.057 29.763 29.700 0.009 0.000 0.743 128 E HN 0.146 nan 8.360 nan 0.000 0.453 129 R N -0.069 120.455 120.500 0.039 0.000 2.317 129 R HA 0.051 4.391 4.340 -0.000 0.000 0.208 129 R C -0.001 176.309 176.300 0.017 0.000 0.914 129 R CA 0.611 56.735 56.100 0.041 0.000 1.060 129 R CB 0.186 30.505 30.300 0.031 0.000 1.015 129 R HN 0.111 nan 8.270 nan 0.000 0.498 130 D N 0.236 120.649 120.400 0.022 0.000 2.837 130 D HA -0.184 4.456 4.640 -0.000 0.000 0.230 130 D C 0.469 176.783 176.300 0.023 0.000 1.152 130 D CA 0.490 54.503 54.000 0.022 0.000 0.736 130 D CB -1.023 39.779 40.800 0.005 0.000 1.084 130 D HN 0.265 nan 8.370 nan 0.000 0.429 131 L N -0.743 120.498 121.223 0.030 0.000 2.217 131 L HA -0.087 4.253 4.340 -0.000 0.000 0.211 131 L C 2.414 179.413 176.870 0.216 0.000 1.107 131 L CA 0.509 55.394 54.840 0.074 0.000 0.783 131 L CB -0.200 41.717 42.059 -0.237 0.000 0.919 131 L HN 0.179 nan 8.230 nan 0.000 0.442 132 L N -0.353 121.006 121.223 0.226 0.000 2.056 132 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 132 L C 2.557 179.513 176.870 0.143 0.000 1.078 132 L CA 1.647 56.627 54.840 0.234 0.000 0.749 132 L CB -0.524 41.665 42.059 0.217 0.000 0.901 132 L HN 0.097 nan 8.230 nan 0.000 0.433 133 K N -0.925 119.523 120.400 0.081 0.000 2.025 133 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 133 K C 2.128 178.710 176.600 -0.029 0.000 1.049 133 K CA 1.732 58.036 56.287 0.028 0.000 0.933 133 K CB -0.427 32.078 32.500 0.009 0.000 0.714 133 K HN 0.247 nan 8.250 nan 0.000 0.438 134 T N 0.737 115.231 114.554 -0.099 0.000 2.720 134 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 134 T C 1.063 175.481 174.700 -0.470 0.000 1.037 134 T CA 1.368 63.267 62.100 -0.335 0.000 1.144 134 T CB -0.141 68.431 68.868 -0.493 0.000 0.864 134 T HN 0.085 nan 8.240 nan 0.000 0.444 135 F N 0.814 120.793 119.950 0.048 0.000 2.647 135 F HA 0.404 4.931 4.527 -0.000 0.000 0.300 135 F C 0.726 176.567 175.800 0.068 0.000 1.106 135 F CA -0.756 57.283 58.000 0.066 0.000 1.313 135 F CB -0.252 38.805 39.000 0.096 0.000 1.007 135 F HN -0.088 nan 8.300 nan 0.000 0.536 136 K N 1.238 121.731 120.400 0.156 0.000 3.278 136 K HA -0.212 4.108 4.320 -0.000 0.000 0.270 136 K C -0.417 176.259 176.600 0.128 0.000 0.955 136 K CA 0.361 56.717 56.287 0.115 0.000 0.723 136 K CB -1.810 30.741 32.500 0.085 0.000 1.382 136 K HN 0.360 nan 8.250 nan 0.000 0.461 137 I N 1.521 122.184 120.570 0.156 0.000 2.312 137 I HA 0.156 4.326 4.170 -0.000 0.000 0.291 137 I C -1.866 174.306 176.117 0.091 0.000 1.031 137 I CA -2.406 58.968 61.300 0.123 0.000 1.293 137 I CB 0.529 38.633 38.000 0.174 0.000 1.403 137 I HN -0.109 nan 8.210 nan 0.000 0.484 138 P HA -0.016 nan 4.420 nan 0.000 0.268 138 P C 0.893 178.213 177.300 0.034 0.000 1.204 138 P CA -0.044 63.081 63.100 0.042 0.000 0.768 138 P CB 1.158 32.872 31.700 0.024 0.000 0.842 139 V N 3.262 123.200 119.914 0.041 0.000 2.332 139 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 139 V C 1.518 177.586 176.094 -0.042 0.000 1.055 139 V CA 2.850 65.164 62.300 0.023 0.000 1.038 139 V CB -1.145 30.709 31.823 0.052 0.000 0.651 139 V HN 0.680 nan 8.190 nan 0.000 0.450 140 D N -1.683 118.700 120.400 -0.027 0.000 2.144 140 D HA -0.180 4.460 4.640 -0.000 0.000 0.199 140 D C 1.909 178.188 176.300 -0.035 0.000 0.984 140 D CA 1.726 55.703 54.000 -0.039 0.000 0.834 140 D CB -0.692 40.096 40.800 -0.019 0.000 0.955 140 D HN 0.438 nan 8.370 nan 0.000 0.465 141 T N 0.227 114.768 114.554 -0.022 0.000 2.777 141 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 141 T C 1.696 176.381 174.700 -0.025 0.000 1.040 141 T CA 0.825 62.913 62.100 -0.019 0.000 1.141 141 T CB -0.361 68.493 68.868 -0.024 0.000 0.868 141 T HN 0.086 nan 8.240 nan 0.000 0.444 142 L N 1.278 122.469 121.223 -0.053 0.000 2.017 142 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 142 L C 2.071 178.885 176.870 -0.093 0.000 1.073 142 L CA 1.611 56.397 54.840 -0.089 0.000 0.745 142 L CB -0.712 41.279 42.059 -0.113 0.000 0.894 142 L HN 0.148 nan 8.230 nan 0.000 0.432 143 I N -0.641 119.847 120.570 -0.138 0.000 2.226 143 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 143 I C 2.362 178.427 176.117 -0.086 0.000 1.100 143 I CA 1.616 62.820 61.300 -0.160 0.000 1.374 143 I CB -1.886 35.990 38.000 -0.206 0.000 1.057 143 I HN 0.305 nan 8.210 nan 0.000 0.413 144 T N 0.333 114.860 114.554 -0.045 0.000 2.746 144 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 144 T C 1.875 176.577 174.700 0.003 0.000 1.039 144 T CA 1.491 63.581 62.100 -0.016 0.000 1.142 144 T CB -0.520 68.350 68.868 0.004 0.000 0.866 144 T HN 0.319 nan 8.240 nan 0.000 0.444 145 Y N 1.730 121.987 120.300 -0.071 0.000 2.163 145 Y HA -0.032 4.517 4.550 -0.000 0.000 0.288 145 Y C 2.016 177.888 175.900 -0.047 0.000 1.136 145 Y CA 1.033 59.099 58.100 -0.057 0.000 1.147 145 Y CB -0.563 37.846 38.460 -0.085 0.000 0.987 145 Y HN 0.104 nan 8.280 nan 0.000 0.509 146 L N -0.630 120.519 121.223 -0.123 0.000 2.042 146 L HA -0.297 4.043 4.340 -0.000 0.000 0.210 146 L C 2.509 179.266 176.870 -0.188 0.000 1.076 146 L CA 1.439 56.168 54.840 -0.185 0.000 0.749 146 L CB -0.561 41.429 42.059 -0.115 0.000 0.893 146 L HN 0.323 nan 8.230 nan 0.000 0.432 147 M N -1.039 118.481 119.600 -0.133 0.000 2.175 147 M HA -0.141 4.339 4.480 -0.000 0.000 0.264 147 M C 2.324 178.576 176.300 -0.079 0.000 1.063 147 M CA 1.710 56.956 55.300 -0.090 0.000 1.119 147 M CB -1.276 31.283 32.600 -0.067 0.000 1.377 147 M HN 0.259 nan 8.290 nan 0.000 0.415 148 T N 1.630 116.118 114.554 -0.110 0.000 2.737 148 T HA -0.121 4.229 4.350 -0.000 0.000 0.265 148 T C 1.859 176.553 174.700 -0.011 0.000 1.038 148 T CA 1.147 63.220 62.100 -0.045 0.000 1.144 148 T CB -0.400 68.420 68.868 -0.079 0.000 0.866 148 T HN 0.231 nan 8.240 nan 0.000 0.434 149 L N 1.486 122.532 121.223 -0.294 0.000 2.012 149 L HA -0.048 4.291 4.340 -0.000 0.000 0.210 149 L C 2.437 179.337 176.870 0.050 0.000 1.073 149 L CA 2.024 56.710 54.840 -0.257 0.000 0.748 149 L CB -0.715 41.030 42.059 -0.524 0.000 0.891 149 L HN 0.279 nan 8.230 nan 0.000 0.431 150 E N -0.870 119.347 120.200 0.028 0.000 2.110 150 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 150 E C 1.622 178.308 176.600 0.143 0.000 0.988 150 E CA 1.457 57.923 56.400 0.110 0.000 0.804 150 E CB -0.075 29.618 29.700 -0.012 0.000 0.745 150 E HN 0.545 nan 8.360 nan 0.000 0.458 151 D N -0.584 119.856 120.400 0.067 0.000 2.264 151 D HA -0.119 4.521 4.640 -0.000 0.000 0.208 151 D C 0.979 177.234 176.300 -0.076 0.000 0.966 151 D CA 0.931 54.924 54.000 -0.012 0.000 0.864 151 D CB -0.150 40.603 40.800 -0.078 0.000 0.933 151 D HN 0.396 nan 8.370 nan 0.000 0.499 152 H N -1.759 117.329 119.070 0.029 0.000 2.539 152 H HA 0.121 4.677 4.556 -0.000 0.000 0.267 152 H C -0.298 175.043 175.328 0.022 0.000 0.982 152 H CA 0.027 56.080 56.048 0.008 0.000 1.146 152 H CB -0.061 29.658 29.762 -0.071 0.000 1.382 152 H HN 0.112 nan 8.280 nan 0.000 0.577 153 Y N 0.975 121.364 120.300 0.148 0.000 2.313 153 Y HA 0.111 4.661 4.550 -0.000 0.000 0.332 153 Y C 0.579 176.611 175.900 0.220 0.000 1.071 153 Y CA -0.469 57.718 58.100 0.145 0.000 1.169 153 Y CB 0.416 38.902 38.460 0.044 0.000 1.192 153 Y HN 0.255 nan 8.280 nan 0.000 0.487 154 H N 2.048 121.220 119.070 0.169 0.000 2.803 154 H HA 0.159 4.715 4.556 -0.000 0.000 0.330 154 H C 0.411 175.797 175.328 0.098 0.000 1.057 154 H CA 0.010 56.123 56.048 0.108 0.000 1.458 154 H CB 1.248 31.075 29.762 0.109 0.000 1.470 154 H HN 0.939 nan 8.280 nan 0.000 0.560 155 A N 3.013 125.925 122.820 0.152 0.000 2.167 155 A HA -0.124 4.196 4.320 -0.000 0.000 0.214 155 A C 1.221 178.855 177.584 0.082 0.000 1.151 155 A CA 0.931 53.023 52.037 0.091 0.000 0.735 155 A CB -0.039 18.985 19.000 0.039 0.000 0.802 155 A HN 0.796 nan 8.150 nan 0.000 0.467 156 D N -0.313 120.152 120.400 0.108 0.000 2.424 156 D HA 0.152 4.792 4.640 -0.000 0.000 0.220 156 D C 0.152 176.516 176.300 0.107 0.000 1.150 156 D CA 0.197 54.249 54.000 0.086 0.000 0.831 156 D CB -0.552 40.287 40.800 0.066 0.000 0.981 156 D HN 0.286 nan 8.370 nan 0.000 0.500 157 V N -2.799 117.195 119.914 0.133 0.000 2.459 157 V HA 0.801 4.921 4.120 -0.000 0.000 0.295 157 V C 1.245 177.387 176.094 0.080 0.000 1.029 157 V CA -0.449 61.920 62.300 0.114 0.000 0.874 157 V CB 1.313 33.219 31.823 0.139 0.000 0.985 157 V HN -0.015 nan 8.190 nan 0.000 0.438 158 A N 3.043 125.895 122.820 0.052 0.000 1.968 158 A HA 0.026 4.346 4.320 -0.000 0.000 0.217 158 A C 1.683 179.309 177.584 0.070 0.000 1.169 158 A CA 1.864 53.922 52.037 0.034 0.000 0.638 158 A CB -0.511 18.487 19.000 -0.003 0.000 0.812 158 A HN 1.201 nan 8.150 nan 0.000 0.446 159 Y N -0.861 119.372 120.300 -0.112 0.000 2.439 159 Y HA 0.191 4.741 4.550 -0.000 0.000 0.281 159 Y C 0.835 176.573 175.900 -0.270 0.000 1.145 159 Y CA 0.572 58.553 58.100 -0.198 0.000 1.252 159 Y CB 0.156 38.312 38.460 -0.506 0.000 1.271 159 Y HN 0.364 nan 8.280 nan 0.000 0.516 160 H N 1.989 121.025 119.070 -0.057 0.000 3.268 160 H HA 0.166 4.721 4.556 -0.000 0.000 0.213 160 H C -0.745 174.608 175.328 0.042 0.000 1.858 160 H CA -0.091 55.858 56.048 -0.166 0.000 1.386 160 H CB -1.063 28.391 29.762 -0.513 0.000 1.734 160 H HN 0.378 nan 8.280 nan 0.000 0.612 161 N N -0.800 117.964 118.700 0.107 0.000 3.002 161 N HA 0.031 4.770 4.740 -0.000 0.000 0.331 161 N C 1.040 176.451 175.510 -0.165 0.000 1.384 161 N CA -0.975 52.158 53.050 0.140 0.000 0.780 161 N CB 0.294 38.838 38.487 0.094 0.000 1.492 161 N HN 0.110 nan 8.380 nan 0.000 0.608 162 N N 0.163 118.725 118.700 -0.229 0.000 2.272 162 N HA -0.148 4.591 4.740 -0.000 0.000 0.185 162 N C 1.144 176.464 175.510 -0.317 0.000 1.014 162 N CA 1.304 54.075 53.050 -0.465 0.000 0.870 162 N CB -0.565 37.798 38.487 -0.208 0.000 0.975 162 N HN 0.696 nan 8.380 nan 0.000 0.433 163 I N 0.131 120.616 120.570 -0.142 0.000 2.286 163 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 163 I C 2.594 178.706 176.117 -0.008 0.000 1.104 163 I CA 1.318 62.576 61.300 -0.070 0.000 1.397 163 I CB -0.566 37.419 38.000 -0.024 0.000 1.072 163 I HN 0.160 nan 8.210 nan 0.000 0.417 164 H N 1.598 120.586 119.070 -0.136 0.000 2.353 164 H HA -0.124 4.432 4.556 -0.000 0.000 0.300 164 H C 2.171 177.306 175.328 -0.323 0.000 1.090 164 H CA 1.739 57.536 56.048 -0.417 0.000 1.327 164 H CB -0.041 29.363 29.762 -0.597 0.000 1.383 164 H HN 0.277 nan 8.280 nan 0.000 0.508 165 A N 0.921 123.477 122.820 -0.441 0.000 1.883 165 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 165 A C 2.658 180.043 177.584 -0.331 0.000 1.186 165 A CA 1.989 53.752 52.037 -0.455 0.000 0.624 165 A CB -1.460 17.025 19.000 -0.859 0.000 0.822 165 A HN 0.633 nan 8.150 nan 0.000 0.444 166 A N -0.272 122.364 122.820 -0.306 0.000 1.933 166 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 166 A C 1.860 179.317 177.584 -0.212 0.000 1.175 166 A CA 2.200 54.108 52.037 -0.214 0.000 0.628 166 A CB -0.656 18.235 19.000 -0.183 0.000 0.814 166 A HN 0.545 nan 8.150 nan 0.000 0.444 167 D N -0.393 119.848 120.400 -0.264 0.000 2.097 167 D HA -0.115 4.525 4.640 -0.000 0.000 0.195 167 D C 1.820 177.915 176.300 -0.342 0.000 0.989 167 D CA 1.605 55.427 54.000 -0.298 0.000 0.827 167 D CB -0.136 40.454 40.800 -0.350 0.000 0.966 167 D HN 0.151 nan 8.370 nan 0.000 0.456 168 V N -0.127 119.537 119.914 -0.417 0.000 2.358 168 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 168 V C 2.682 178.649 176.094 -0.212 0.000 1.047 168 V CA 1.095 63.173 62.300 -0.371 0.000 1.035 168 V CB -0.342 31.169 31.823 -0.520 0.000 0.658 168 V HN 0.124 nan 8.190 nan 0.000 0.452 169 V N -0.119 119.700 119.914 -0.158 0.000 2.255 169 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 169 V C 2.553 178.644 176.094 -0.005 0.000 1.051 169 V CA 2.425 64.691 62.300 -0.056 0.000 1.018 169 V CB -0.620 31.181 31.823 -0.037 0.000 0.641 169 V HN 0.568 nan 8.190 nan 0.000 0.445 170 Q N -0.398 119.376 119.800 -0.044 0.000 2.167 170 Q HA -0.151 4.188 4.340 -0.000 0.000 0.202 170 Q C 2.368 178.401 176.000 0.056 0.000 0.970 170 Q CA 1.952 57.768 55.803 0.021 0.000 0.855 170 Q CB -0.067 28.642 28.738 -0.049 0.000 0.911 170 Q HN 0.667 nan 8.270 nan 0.000 0.438 171 S N -0.049 115.612 115.700 -0.066 0.000 2.368 171 S HA -0.089 4.381 4.470 -0.000 0.000 0.224 171 S C 1.970 176.679 174.600 0.181 0.000 1.029 171 S CA 1.550 59.736 58.200 -0.023 0.000 0.988 171 S CB -0.355 62.714 63.200 -0.219 0.000 0.838 171 S HN 0.443 nan 8.310 nan 0.000 0.462 172 T N 0.833 115.427 114.554 0.066 0.000 2.720 172 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 172 T C 1.736 176.503 174.700 0.112 0.000 1.037 172 T CA 1.856 63.986 62.100 0.050 0.000 1.144 172 T CB -0.471 68.392 68.868 -0.007 0.000 0.864 172 T HN 0.620 nan 8.240 nan 0.000 0.444 173 H N 0.816 119.921 119.070 0.059 0.000 2.387 173 H HA -0.022 4.534 4.556 -0.000 0.000 0.299 173 H C 1.944 177.341 175.328 0.114 0.000 1.099 173 H CA 1.470 57.563 56.048 0.074 0.000 1.315 173 H CB -0.541 29.258 29.762 0.062 0.000 1.380 173 H HN 0.160 nan 8.280 nan 0.000 0.513 174 V N 0.608 120.520 119.914 -0.003 0.000 2.379 174 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 174 V C 2.708 178.844 176.094 0.070 0.000 1.044 174 V CA 1.640 63.952 62.300 0.021 0.000 1.036 174 V CB -0.571 31.445 31.823 0.322 0.000 0.664 174 V HN 0.414 nan 8.190 nan 0.000 0.453 175 L N -0.694 120.621 121.223 0.154 0.000 2.131 175 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 175 L C 2.366 179.341 176.870 0.174 0.000 1.092 175 L CA 1.373 56.307 54.840 0.157 0.000 0.759 175 L CB -0.488 41.618 42.059 0.079 0.000 0.903 175 L HN 0.314 nan 8.230 nan 0.000 0.435 176 L N -0.904 120.383 121.223 0.106 0.000 2.201 176 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 176 L C 2.163 179.094 176.870 0.102 0.000 1.105 176 L CA 0.818 55.734 54.840 0.127 0.000 0.775 176 L CB -0.193 41.916 42.059 0.085 0.000 0.913 176 L HN 0.180 nan 8.230 nan 0.000 0.440 177 S N -1.818 113.892 115.700 0.016 0.000 2.593 177 S HA -0.018 4.452 4.470 -0.000 0.000 0.217 177 S C 0.886 175.499 174.600 0.022 0.000 0.966 177 S CA 0.000 58.196 58.200 -0.007 0.000 0.914 177 S CB -0.173 62.970 63.200 -0.095 0.000 0.776 177 S HN 0.316 nan 8.310 nan 0.000 0.523 178 T N 3.399 117.989 114.554 0.061 0.000 2.928 178 T HA 0.107 4.457 4.350 -0.000 0.000 0.305 178 T C -1.703 173.009 174.700 0.020 0.000 1.035 178 T CA -1.514 60.615 62.100 0.048 0.000 1.145 178 T CB 0.692 69.621 68.868 0.102 0.000 0.963 178 T HN -0.011 nan 8.240 nan 0.000 0.545 179 P HA -0.094 nan 4.420 nan 0.000 0.217 179 P C 1.123 178.404 177.300 -0.031 0.000 1.151 179 P CA 1.164 64.252 63.100 -0.019 0.000 0.849 179 P CB 0.009 31.692 31.700 -0.028 0.000 0.787 180 A N -1.310 121.483 122.820 -0.046 0.000 2.121 180 A HA -0.064 4.255 4.320 -0.000 0.000 0.218 180 A C 1.790 179.328 177.584 -0.078 0.000 1.154 180 A CA 1.080 53.072 52.037 -0.074 0.000 0.679 180 A CB -1.184 17.748 19.000 -0.112 0.000 0.795 180 A HN 0.194 nan 8.150 nan 0.000 0.458 181 L N -0.601 120.601 121.223 -0.035 0.000 2.857 181 L HA 0.180 4.520 4.340 -0.000 0.000 0.249 181 L C 0.322 177.179 176.870 -0.022 0.000 1.172 181 L CA -0.380 54.444 54.840 -0.028 0.000 0.980 181 L CB 0.085 42.213 42.059 0.115 0.000 1.299 181 L HN 0.219 nan 8.230 nan 0.000 0.535 182 E N 1.849 122.035 120.200 -0.023 0.000 2.498 182 E HA 0.144 4.494 4.350 -0.000 0.000 0.252 182 E C 1.067 177.648 176.600 -0.032 0.000 1.025 182 E CA 0.852 57.244 56.400 -0.014 0.000 0.938 182 E CB 0.424 30.114 29.700 -0.017 0.000 0.947 182 E HN 0.312 nan 8.360 nan 0.000 0.478 183 A N 2.983 125.796 122.820 -0.011 0.000 2.861 183 A HA -0.235 4.085 4.320 -0.000 0.000 0.261 183 A C 1.261 178.806 177.584 -0.066 0.000 1.351 183 A CA 1.025 53.051 52.037 -0.018 0.000 0.904 183 A CB -2.111 16.877 19.000 -0.021 0.000 1.076 183 A HN 0.461 nan 8.150 nan 0.000 0.729 184 V N -1.632 118.199 119.914 -0.138 0.000 2.302 184 V HA 0.078 4.197 4.120 -0.000 0.000 0.243 184 V C 1.273 177.144 176.094 -0.372 0.000 1.036 184 V CA 1.880 63.977 62.300 -0.337 0.000 1.020 184 V CB -0.384 31.096 31.823 -0.572 0.000 0.657 184 V HN 0.535 nan 8.190 nan 0.000 0.453 185 F N 1.007 120.972 119.950 0.025 0.000 2.385 185 F HA 0.437 4.964 4.527 -0.000 0.000 0.336 185 F C 1.071 176.898 175.800 0.045 0.000 1.100 185 F CA -0.926 57.096 58.000 0.037 0.000 1.116 185 F CB 0.583 39.611 39.000 0.046 0.000 1.166 185 F HN 0.036 nan 8.300 nan 0.000 0.511 186 T N -1.883 112.825 114.554 0.257 0.000 2.766 186 T HA 0.087 4.437 4.350 -0.000 0.000 0.295 186 T C 0.849 175.665 174.700 0.194 0.000 1.024 186 T CA -0.720 61.485 62.100 0.176 0.000 1.018 186 T CB 0.718 69.680 68.868 0.157 0.000 1.002 186 T HN 0.509 nan 8.240 nan 0.000 0.532 187 D N -0.156 120.352 120.400 0.180 0.000 2.178 187 D HA -0.076 4.564 4.640 -0.000 0.000 0.201 187 D C 1.865 178.402 176.300 0.396 0.000 0.980 187 D CA 0.734 54.883 54.000 0.248 0.000 0.842 187 D CB -0.194 40.688 40.800 0.137 0.000 0.948 187 D HN 0.412 nan 8.370 nan 0.000 0.472 188 L N 1.184 122.636 121.223 0.382 0.000 2.109 188 L HA -0.095 4.244 4.340 -0.000 0.000 0.207 188 L C 1.960 178.863 176.870 0.055 0.000 1.086 188 L CA 1.603 56.556 54.840 0.189 0.000 0.760 188 L CB -0.221 41.937 42.059 0.164 0.000 0.910 188 L HN -0.099 nan 8.230 nan 0.000 0.437 189 E N -0.464 119.800 120.200 0.108 0.000 2.106 189 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 189 E C 2.252 178.843 176.600 -0.014 0.000 0.984 189 E CA 1.506 57.938 56.400 0.054 0.000 0.806 189 E CB -0.161 29.622 29.700 0.139 0.000 0.750 189 E HN 0.530 nan 8.360 nan 0.000 0.458 190 I N 0.732 121.331 120.570 0.049 0.000 2.179 190 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 190 I C 2.408 178.530 176.117 0.008 0.000 1.088 190 I CA 0.574 61.892 61.300 0.030 0.000 1.357 190 I CB -0.129 37.926 38.000 0.091 0.000 1.051 190 I HN 0.146 nan 8.210 nan 0.000 0.409 191 L N 1.106 122.326 121.223 -0.005 0.000 2.042 191 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 191 L C 2.536 179.425 176.870 0.031 0.000 1.076 191 L CA 2.193 56.995 54.840 -0.065 0.000 0.749 191 L CB -0.796 41.099 42.059 -0.272 0.000 0.893 191 L HN 0.203 nan 8.230 nan 0.000 0.432 192 A N -0.528 122.284 122.820 -0.012 0.000 1.877 192 A HA -0.104 4.215 4.320 -0.000 0.000 0.216 192 A C 2.459 180.101 177.584 0.097 0.000 1.186 192 A CA 1.907 53.971 52.037 0.045 0.000 0.620 192 A CB -1.238 17.763 19.000 0.002 0.000 0.822 192 A HN 0.579 nan 8.150 nan 0.000 0.443 193 A N -0.228 122.603 122.820 0.017 0.000 1.902 193 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 193 A C 2.135 179.749 177.584 0.049 0.000 1.181 193 A CA 1.595 53.626 52.037 -0.011 0.000 0.623 193 A CB -0.578 18.359 19.000 -0.104 0.000 0.818 193 A HN 0.505 nan 8.150 nan 0.000 0.443 194 I N -2.189 118.442 120.570 0.101 0.000 2.286 194 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 194 I C 2.323 178.583 176.117 0.237 0.000 1.104 194 I CA 1.318 62.715 61.300 0.160 0.000 1.397 194 I CB -0.307 37.803 38.000 0.184 0.000 1.072 194 I HN 0.429 nan 8.210 nan 0.000 0.417 195 F N 1.896 121.945 119.950 0.165 0.000 2.134 195 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 195 F C 2.467 178.329 175.800 0.103 0.000 1.097 195 F CA 1.382 59.495 58.000 0.187 0.000 1.264 195 F CB -0.330 38.820 39.000 0.250 0.000 1.001 195 F HN 0.001 nan 8.300 nan 0.000 0.479 196 A N -0.449 122.434 122.820 0.105 0.000 1.883 196 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 196 A C 2.369 179.939 177.584 -0.023 0.000 1.186 196 A CA 2.153 54.191 52.037 0.001 0.000 0.624 196 A CB -1.325 17.715 19.000 0.067 0.000 0.822 196 A HN 0.438 nan 8.150 nan 0.000 0.444 197 S N -0.170 115.525 115.700 -0.008 0.000 2.368 197 S HA -0.059 4.411 4.470 -0.000 0.000 0.225 197 S C 2.279 176.916 174.600 0.062 0.000 1.030 197 S CA 1.222 59.408 58.200 -0.024 0.000 0.999 197 S CB -0.469 62.696 63.200 -0.059 0.000 0.844 197 S HN 0.812 nan 8.310 nan 0.000 0.459 198 A N 1.742 124.552 122.820 -0.017 0.000 1.898 198 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 198 A C 2.063 179.635 177.584 -0.020 0.000 1.181 198 A CA 1.432 53.445 52.037 -0.040 0.000 0.620 198 A CB -0.676 18.293 19.000 -0.051 0.000 0.819 198 A HN 0.685 nan 8.150 nan 0.000 0.442 199 I N -2.930 117.536 120.570 -0.173 0.000 3.793 199 I HA 0.046 4.216 4.170 -0.000 0.000 0.315 199 I C 1.920 177.971 176.117 -0.109 0.000 1.275 199 I CA 0.750 61.938 61.300 -0.186 0.000 1.214 199 I CB -0.534 37.190 38.000 -0.461 0.000 1.018 199 I HN 0.501 nan 8.210 nan 0.000 0.439 200 H N 0.720 119.746 119.070 -0.073 0.000 2.489 200 H HA -0.120 4.436 4.556 -0.000 0.000 0.295 200 H C 0.147 175.362 175.328 -0.188 0.000 1.082 200 H CA 1.555 57.570 56.048 -0.054 0.000 1.295 200 H CB -0.101 29.652 29.762 -0.016 0.000 1.380 200 H HN 0.398 nan 8.280 nan 0.000 0.548 201 D N 1.021 120.889 120.400 -0.888 0.000 2.563 201 D HA 0.125 4.765 4.640 -0.000 0.000 0.237 201 D C -0.114 175.625 176.300 -0.936 0.000 1.282 201 D CA -0.287 53.032 54.000 -1.136 0.000 0.816 201 D CB 0.815 41.360 40.800 -0.425 0.000 1.066 201 D HN 0.109 nan 8.370 nan 0.000 0.501 202 V N 1.395 120.785 119.914 -0.873 0.000 2.694 202 V HA -0.027 4.093 4.120 -0.000 0.000 0.306 202 V C 0.710 176.563 176.094 -0.401 0.000 1.054 202 V CA 0.814 62.453 62.300 -1.101 0.000 1.161 202 V CB 0.757 32.145 31.823 -0.726 0.000 0.916 202 V HN 0.370 nan 8.190 nan 0.000 0.490 203 D N 2.921 123.115 120.400 -0.344 0.000 2.945 203 D HA -0.216 4.423 4.640 -0.000 0.000 0.225 203 D C 0.109 176.386 176.300 -0.038 0.000 1.158 203 D CA 1.216 55.221 54.000 0.009 0.000 0.805 203 D CB -1.488 39.412 40.800 0.167 0.000 1.098 203 D HN 0.870 nan 8.370 nan 0.000 0.426 204 H N 0.061 118.995 119.070 -0.226 0.000 2.929 204 H HA 0.162 4.718 4.556 -0.000 0.000 0.317 204 H C -1.495 173.594 175.328 -0.398 0.000 1.031 204 H CA -0.492 55.484 56.048 -0.121 0.000 1.466 204 H CB 1.276 30.977 29.762 -0.101 0.000 1.482 204 H HN 0.130 nan 8.280 nan 0.000 0.561 205 P HA 0.092 nan 4.420 nan 0.000 0.249 205 P C 0.618 178.020 177.300 0.169 0.000 1.229 205 P CA 1.077 64.215 63.100 0.063 0.000 0.788 205 P CB 0.553 32.298 31.700 0.075 0.000 1.072 206 G N -0.171 108.834 108.800 0.342 0.000 2.141 206 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.242 206 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.242 206 G C 0.031 175.001 174.900 0.116 0.000 0.982 206 G CA 0.095 45.303 45.100 0.181 0.000 0.662 206 G HN 0.566 nan 8.290 nan 0.000 0.527 207 V N -2.015 117.973 119.914 0.123 0.000 3.040 207 V HA 0.966 5.085 4.120 -0.000 0.000 0.312 207 V C 0.504 176.661 176.094 0.104 0.000 1.115 207 V CA -0.103 62.176 62.300 -0.034 0.000 0.998 207 V CB 1.614 33.207 31.823 -0.383 0.000 1.042 207 V HN 1.399 nan 8.190 nan 0.000 0.433 208 S N 1.408 117.171 115.700 0.104 0.000 2.645 208 S HA 0.329 4.799 4.470 -0.000 0.000 0.266 208 S C 0.753 175.423 174.600 0.116 0.000 1.258 208 S CA -0.230 58.044 58.200 0.123 0.000 0.990 208 S CB 0.761 64.025 63.200 0.105 0.000 0.967 208 S HN 0.800 nan 8.310 nan 0.000 0.556 209 N N 0.813 119.555 118.700 0.069 0.000 2.104 209 N HA -0.158 4.581 4.740 -0.000 0.000 0.190 209 N C 1.715 177.267 175.510 0.071 0.000 1.024 209 N CA 1.625 54.703 53.050 0.047 0.000 0.853 209 N CB -0.770 37.735 38.487 0.029 0.000 1.008 209 N HN 0.760 nan 8.380 nan 0.000 0.424 210 Q N -0.007 119.841 119.800 0.080 0.000 2.124 210 Q HA -0.028 4.311 4.340 -0.000 0.000 0.202 210 Q C 1.824 177.877 176.000 0.089 0.000 0.977 210 Q CA 1.070 56.913 55.803 0.066 0.000 0.850 210 Q CB -0.519 28.250 28.738 0.052 0.000 0.901 210 Q HN 0.412 nan 8.270 nan 0.000 0.429 211 F N -0.303 119.646 119.950 -0.001 0.000 2.134 211 F HA -0.122 4.405 4.527 -0.000 0.000 0.299 211 F C 1.498 177.299 175.800 0.002 0.000 1.097 211 F CA 1.214 59.217 58.000 0.005 0.000 1.264 211 F CB -0.100 38.910 39.000 0.018 0.000 1.001 211 F HN 0.086 nan 8.300 nan 0.000 0.479 212 L N -0.147 121.193 121.223 0.195 0.000 2.083 212 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 212 L C 2.395 179.248 176.870 -0.029 0.000 1.083 212 L CA 1.271 56.159 54.840 0.081 0.000 0.752 212 L CB -0.604 41.506 42.059 0.084 0.000 0.899 212 L HN 0.203 nan 8.230 nan 0.000 0.433 213 I N -0.277 120.281 120.570 -0.021 0.000 2.233 213 I HA -0.235 3.935 4.170 -0.000 0.000 0.243 213 I C 2.048 178.117 176.117 -0.080 0.000 1.093 213 I CA 0.968 62.247 61.300 -0.035 0.000 1.380 213 I CB -0.331 37.663 38.000 -0.011 0.000 1.067 213 I HN 0.293 nan 8.210 nan 0.000 0.413 214 N N 0.342 118.971 118.700 -0.119 0.000 2.309 214 N HA -0.117 4.623 4.740 -0.000 0.000 0.182 214 N C 1.628 177.006 175.510 -0.220 0.000 1.018 214 N CA 1.765 54.723 53.050 -0.154 0.000 0.876 214 N CB -0.486 37.904 38.487 -0.161 0.000 0.972 214 N HN 0.441 nan 8.380 nan 0.000 0.434 215 T N -2.108 112.256 114.554 -0.318 0.000 3.144 215 T HA 0.123 4.473 4.350 -0.000 0.000 0.249 215 T C 0.153 174.757 174.700 -0.159 0.000 1.089 215 T CA -0.459 61.459 62.100 -0.304 0.000 0.989 215 T CB -0.186 68.385 68.868 -0.495 0.000 0.992 215 T HN 0.012 nan 8.240 nan 0.000 0.540 216 N N 2.182 120.813 118.700 -0.116 0.000 2.725 216 N HA -0.159 4.581 4.740 -0.000 0.000 0.251 216 N C 0.083 175.559 175.510 -0.056 0.000 1.031 216 N CA 1.078 54.086 53.050 -0.070 0.000 0.720 216 N CB -1.902 36.550 38.487 -0.059 0.000 0.930 216 N HN 0.911 nan 8.380 nan 0.000 0.543 217 S N -1.201 114.467 115.700 -0.053 0.000 2.584 217 S HA 0.187 4.657 4.470 -0.000 0.000 0.270 217 S C 1.362 175.944 174.600 -0.029 0.000 1.346 217 S CA -0.231 57.951 58.200 -0.029 0.000 1.018 217 S CB 1.954 65.150 63.200 -0.005 0.000 0.899 217 S HN 0.306 nan 8.310 nan 0.000 0.542 218 E N 1.166 121.349 120.200 -0.029 0.000 2.110 218 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 218 E C 1.632 178.197 176.600 -0.059 0.000 0.988 218 E CA 1.301 57.674 56.400 -0.044 0.000 0.804 218 E CB -0.429 29.247 29.700 -0.041 0.000 0.745 218 E HN 0.757 nan 8.360 nan 0.000 0.458 219 L N -0.382 120.812 121.223 -0.049 0.000 2.046 219 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 219 L C 2.394 179.293 176.870 0.048 0.000 1.077 219 L CA 1.208 56.034 54.840 -0.023 0.000 0.747 219 L CB -0.472 41.552 42.059 -0.058 0.000 0.896 219 L HN 0.253 nan 8.230 nan 0.000 0.432 220 A N -0.562 122.272 122.820 0.023 0.000 1.969 220 A HA -0.184 4.135 4.320 -0.000 0.000 0.218 220 A C 2.124 179.716 177.584 0.013 0.000 1.169 220 A CA 1.168 53.228 52.037 0.038 0.000 0.635 220 A CB -0.474 18.532 19.000 0.011 0.000 0.810 220 A HN 0.330 nan 8.150 nan 0.000 0.445 221 L N -0.748 120.459 121.223 -0.025 0.000 2.056 221 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 221 L C 2.458 179.276 176.870 -0.088 0.000 1.078 221 L CA 2.336 57.148 54.840 -0.046 0.000 0.749 221 L CB -0.419 41.609 42.059 -0.051 0.000 0.901 221 L HN 0.533 nan 8.230 nan 0.000 0.433 222 M N -1.989 117.516 119.600 -0.158 0.000 2.117 222 M HA -0.235 4.245 4.480 -0.000 0.000 0.262 222 M C 0.969 177.013 176.300 -0.427 0.000 1.065 222 M CA 1.796 56.889 55.300 -0.346 0.000 1.114 222 M CB -0.060 32.219 32.600 -0.535 0.000 1.361 222 M HN 0.267 nan 8.290 nan 0.000 0.408 223 Y N 0.785 121.075 120.300 -0.017 0.000 2.524 223 Y HA 0.274 4.824 4.550 -0.000 0.000 0.266 223 Y C 0.330 176.225 175.900 -0.009 0.000 1.180 223 Y CA -0.616 57.478 58.100 -0.010 0.000 1.244 223 Y CB -0.295 38.157 38.460 -0.013 0.000 1.125 223 Y HN 0.351 nan 8.280 nan 0.000 0.524 224 N N 1.464 120.211 118.700 0.079 0.000 2.727 224 N HA -0.249 4.491 4.740 -0.000 0.000 0.249 224 N C -0.586 174.958 175.510 0.057 0.000 1.048 224 N CA 1.386 54.467 53.050 0.050 0.000 0.714 224 N CB -1.013 37.500 38.487 0.042 0.000 0.959 224 N HN 0.485 nan 8.380 nan 0.000 0.544 225 D N -2.595 117.842 120.400 0.062 0.000 3.059 225 D HA -0.175 4.464 4.640 -0.000 0.000 0.213 225 D C 0.006 176.332 176.300 0.044 0.000 1.144 225 D CA 1.839 55.865 54.000 0.045 0.000 0.975 225 D CB -1.549 39.266 40.800 0.024 0.000 1.125 225 D HN 0.758 nan 8.370 nan 0.000 0.412 226 S N -1.369 114.366 115.700 0.058 0.000 2.456 226 S HA 0.552 5.022 4.470 -0.000 0.000 0.316 226 S C 0.418 175.023 174.600 0.010 0.000 1.089 226 S CA 0.066 58.288 58.200 0.036 0.000 1.101 226 S CB 2.344 65.567 63.200 0.039 0.000 0.995 226 S HN 0.217 nan 8.310 nan 0.000 0.468 227 S N 1.764 117.457 115.700 -0.011 0.000 3.477 227 S HA -0.137 4.333 4.470 -0.000 0.000 0.371 227 S C 1.175 175.693 174.600 -0.137 0.000 0.965 227 S CA 0.550 58.720 58.200 -0.051 0.000 1.239 227 S CB -2.061 61.111 63.200 -0.047 0.000 0.918 227 S HN 0.790 nan 8.310 nan 0.000 0.498 228 V N 0.638 120.496 119.914 -0.094 0.000 2.233 228 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 228 V C 2.269 178.202 176.094 -0.269 0.000 1.050 228 V CA 2.473 64.704 62.300 -0.115 0.000 1.010 228 V CB -0.487 31.335 31.823 -0.002 0.000 0.637 228 V HN 0.681 nan 8.190 nan 0.000 0.444 229 L N -0.511 120.556 121.223 -0.259 0.000 2.046 229 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 229 L C 2.630 179.086 176.870 -0.690 0.000 1.077 229 L CA 1.571 56.118 54.840 -0.487 0.000 0.747 229 L CB -0.586 41.219 42.059 -0.422 0.000 0.896 229 L HN 0.329 nan 8.230 nan 0.000 0.432 230 E N -0.077 119.938 120.200 -0.308 0.000 2.110 230 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 230 E C 1.996 178.487 176.600 -0.181 0.000 0.988 230 E CA 0.905 57.245 56.400 -0.100 0.000 0.804 230 E CB -0.217 29.498 29.700 0.025 0.000 0.745 230 E HN 0.345 nan 8.360 nan 0.000 0.458 231 N N -0.070 118.419 118.700 -0.352 0.000 2.120 231 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 231 N C 1.808 177.072 175.510 -0.410 0.000 1.024 231 N CA 1.272 54.036 53.050 -0.476 0.000 0.852 231 N CB -0.264 37.596 38.487 -1.046 0.000 1.003 231 N HN 0.268 nan 8.380 nan 0.000 0.424 232 H N 0.818 119.540 119.070 -0.580 0.000 2.357 232 H HA -0.049 4.507 4.556 -0.000 0.000 0.301 232 H C 1.821 177.065 175.328 -0.140 0.000 1.082 232 H CA 1.741 57.639 56.048 -0.250 0.000 1.342 232 H CB -0.141 29.486 29.762 -0.225 0.000 1.389 232 H HN 0.293 nan 8.280 nan 0.000 0.511 233 H N -0.013 118.938 119.070 -0.198 0.000 2.352 233 H HA -0.114 4.442 4.556 -0.000 0.000 0.299 233 H C 2.641 177.863 175.328 -0.178 0.000 1.097 233 H CA 1.470 57.374 56.048 -0.240 0.000 1.311 233 H CB -0.595 29.077 29.762 -0.150 0.000 1.377 233 H HN 0.350 nan 8.280 nan 0.000 0.504 234 L N 0.176 121.425 121.223 0.044 0.000 2.017 234 L HA -0.163 4.176 4.340 -0.000 0.000 0.208 234 L C 2.894 179.896 176.870 0.220 0.000 1.073 234 L CA 1.105 56.024 54.840 0.131 0.000 0.745 234 L CB -0.548 41.642 42.059 0.218 0.000 0.894 234 L HN 0.231 nan 8.230 nan 0.000 0.432 235 A N -0.530 122.377 122.820 0.144 0.000 1.908 235 A HA -0.179 4.140 4.320 -0.000 0.000 0.218 235 A C 2.302 179.947 177.584 0.101 0.000 1.181 235 A CA 2.096 54.238 52.037 0.176 0.000 0.627 235 A CB -0.883 18.232 19.000 0.191 0.000 0.818 235 A HN 0.225 nan 8.150 nan 0.000 0.445 236 V N -0.234 119.635 119.914 -0.076 0.000 2.307 236 V HA -0.131 3.989 4.120 -0.000 0.000 0.245 236 V C 2.861 178.910 176.094 -0.074 0.000 1.045 236 V CA 1.850 64.068 62.300 -0.137 0.000 1.024 236 V CB -1.549 30.090 31.823 -0.307 0.000 0.651 236 V HN 0.607 nan 8.190 nan 0.000 0.449 237 G N -0.571 108.177 108.800 -0.087 0.000 2.469 237 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.219 237 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.219 237 G C 1.465 176.427 174.900 0.103 0.000 1.150 237 G CA 1.068 46.121 45.100 -0.078 0.000 0.763 237 G HN 0.450 nan 8.290 nan 0.000 0.561 238 F N 0.797 120.878 119.950 0.217 0.000 2.187 238 F HA 0.159 4.686 4.527 -0.000 0.000 0.295 238 F C 2.498 178.395 175.800 0.162 0.000 1.091 238 F CA 1.284 59.426 58.000 0.236 0.000 1.308 238 F CB -0.214 38.888 39.000 0.170 0.000 1.030 238 F HN 0.056 nan 8.300 nan 0.000 0.487 239 K N 0.996 121.564 120.400 0.280 0.000 2.103 239 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 239 K C 1.758 178.441 176.600 0.137 0.000 1.048 239 K CA 1.380 57.767 56.287 0.166 0.000 0.930 239 K CB -0.615 31.944 32.500 0.097 0.000 0.716 239 K HN 0.277 nan 8.250 nan 0.000 0.444 240 L N 0.434 121.737 121.223 0.134 0.000 2.362 240 L HA -0.083 4.257 4.340 -0.000 0.000 0.219 240 L C 1.904 178.952 176.870 0.296 0.000 1.134 240 L CA 0.510 55.430 54.840 0.134 0.000 0.807 240 L CB -0.319 41.742 42.059 0.003 0.000 0.927 240 L HN 0.174 nan 8.230 nan 0.000 0.447 241 L N -0.692 120.714 121.223 0.305 0.000 2.275 241 L HA -0.189 4.151 4.340 -0.000 0.000 0.215 241 L C 2.308 179.246 176.870 0.113 0.000 1.119 241 L CA 0.962 55.893 54.840 0.152 0.000 0.790 241 L CB -0.355 41.760 42.059 0.095 0.000 0.919 241 L HN 0.383 nan 8.230 nan 0.000 0.443 242 Q N -0.629 119.244 119.800 0.122 0.000 2.432 242 Q HA 0.011 4.351 4.340 -0.000 0.000 0.205 242 Q C 0.283 176.328 176.000 0.075 0.000 0.945 242 Q CA 0.078 55.932 55.803 0.086 0.000 0.924 242 Q CB 0.278 29.064 28.738 0.081 0.000 1.016 242 Q HN 0.410 nan 8.270 nan 0.000 0.503 243 E N 1.669 121.923 120.200 0.089 0.000 2.409 243 E HA -0.018 4.331 4.350 -0.000 0.000 0.257 243 E C -0.349 176.289 176.600 0.063 0.000 1.150 243 E CA 0.030 56.474 56.400 0.073 0.000 0.942 243 E CB 0.411 30.159 29.700 0.079 0.000 0.979 243 E HN 0.156 nan 8.360 nan 0.000 0.447 244 E N 1.509 121.739 120.200 0.049 0.000 2.480 244 E HA -0.176 4.174 4.350 -0.000 0.000 0.258 244 E C 0.094 176.717 176.600 0.037 0.000 0.984 244 E CA 0.394 56.817 56.400 0.037 0.000 0.930 244 E CB -0.141 29.577 29.700 0.029 0.000 0.936 244 E HN 0.548 nan 8.360 nan 0.000 0.466 245 N N 3.261 121.978 118.700 0.030 0.000 2.727 245 N HA -0.250 4.490 4.740 -0.000 0.000 0.249 245 N C -0.504 175.026 175.510 0.033 0.000 1.048 245 N CA 0.370 53.434 53.050 0.023 0.000 0.714 245 N CB -1.060 37.436 38.487 0.016 0.000 0.959 245 N HN 0.499 nan 8.380 nan 0.000 0.544 246 C N -0.676 118.653 119.300 0.048 0.000 3.491 246 C HA 0.146 4.606 4.460 -0.000 0.000 0.298 246 C C 0.585 175.559 174.990 -0.026 0.000 1.424 246 C CA -0.364 58.710 59.018 0.093 0.000 1.772 246 C CB -0.286 27.577 27.740 0.205 0.000 2.447 246 C HN 0.467 nan 8.230 nan 0.000 0.670 247 D N 2.236 122.603 120.400 -0.056 0.000 2.455 247 D HA 0.113 4.753 4.640 -0.000 0.000 0.234 247 D C 1.333 177.498 176.300 -0.226 0.000 1.224 247 D CA -0.136 53.786 54.000 -0.129 0.000 0.999 247 D CB -0.100 40.682 40.800 -0.030 0.000 1.072 247 D HN 0.613 nan 8.370 nan 0.000 0.514 248 I N -0.962 119.311 120.570 -0.495 0.000 2.916 248 I HA -0.065 4.105 4.170 -0.000 0.000 0.267 248 I C 0.490 176.310 176.117 -0.494 0.000 1.263 248 I CA 0.703 61.682 61.300 -0.534 0.000 1.471 248 I CB -0.326 37.240 38.000 -0.724 0.000 1.089 248 I HN 0.014 nan 8.210 nan 0.000 0.468 249 F N 2.179 122.037 119.950 -0.153 0.000 2.641 249 F HA 0.172 4.699 4.527 -0.000 0.000 0.302 249 F C 2.378 178.142 175.800 -0.059 0.000 1.098 249 F CA -0.434 57.486 58.000 -0.134 0.000 1.318 249 F CB -0.731 38.145 39.000 -0.205 0.000 1.035 249 F HN 0.228 nan 8.300 nan 0.000 0.551 250 Q N 0.075 119.919 119.800 0.073 0.000 2.197 250 Q HA -0.219 4.121 4.340 -0.000 0.000 0.207 250 Q C 0.718 176.763 176.000 0.076 0.000 0.984 250 Q CA 1.850 57.690 55.803 0.062 0.000 0.869 250 Q CB -0.442 28.314 28.738 0.029 0.000 0.906 250 Q HN 0.260 nan 8.270 nan 0.000 0.426 251 N N -0.014 118.745 118.700 0.099 0.000 2.270 251 N HA 0.170 4.909 4.740 -0.000 0.000 0.198 251 N C -0.604 174.986 175.510 0.133 0.000 1.117 251 N CA -0.007 53.106 53.050 0.104 0.000 0.845 251 N CB 0.361 38.910 38.487 0.102 0.000 0.980 251 N HN 0.129 nan 8.380 nan 0.000 0.486 252 L N 1.045 122.356 121.223 0.146 0.000 2.436 252 L HA 0.149 4.489 4.340 -0.000 0.000 0.265 252 L C 1.447 178.364 176.870 0.079 0.000 1.168 252 L CA -0.085 54.838 54.840 0.140 0.000 0.815 252 L CB 0.527 42.635 42.059 0.082 0.000 1.109 252 L HN 0.092 nan 8.230 nan 0.000 0.462 253 T N -1.285 113.310 114.554 0.068 0.000 2.802 253 T HA 0.137 4.486 4.350 -0.000 0.000 0.305 253 T C 1.141 175.848 174.700 0.013 0.000 1.053 253 T CA -0.404 61.719 62.100 0.038 0.000 1.058 253 T CB 0.446 69.334 68.868 0.034 0.000 0.988 253 T HN 0.550 nan 8.240 nan 0.000 0.539 254 K N 0.385 120.787 120.400 0.003 0.000 2.063 254 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 254 K C 2.371 178.954 176.600 -0.028 0.000 1.048 254 K CA 1.677 57.956 56.287 -0.013 0.000 0.928 254 K CB -0.201 32.292 32.500 -0.012 0.000 0.713 254 K HN 0.641 nan 8.250 nan 0.000 0.442 255 K N 1.306 121.694 120.400 -0.020 0.000 2.097 255 K HA -0.156 4.164 4.320 -0.000 0.000 0.205 255 K C 2.119 178.697 176.600 -0.037 0.000 1.050 255 K CA 1.247 57.516 56.287 -0.029 0.000 0.938 255 K CB 0.148 32.638 32.500 -0.017 0.000 0.718 255 K HN 0.139 nan 8.250 nan 0.000 0.442 256 Q N -0.098 119.689 119.800 -0.021 0.000 2.084 256 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 256 Q C 2.138 178.068 176.000 -0.115 0.000 0.978 256 Q CA 1.560 57.343 55.803 -0.034 0.000 0.844 256 Q CB -0.002 28.749 28.738 0.023 0.000 0.898 256 Q HN 0.256 nan 8.270 nan 0.000 0.426 257 R N 0.354 120.784 120.500 -0.116 0.000 2.081 257 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 257 R C 2.293 178.492 176.300 -0.169 0.000 1.131 257 R CA 1.412 57.405 56.100 -0.179 0.000 0.960 257 R CB -0.082 30.154 30.300 -0.107 0.000 0.856 257 R HN 0.316 nan 8.270 nan 0.000 0.436 258 Q N -0.311 119.418 119.800 -0.117 0.000 2.084 258 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 258 Q C 2.245 178.178 176.000 -0.111 0.000 0.978 258 Q CA 1.772 57.508 55.803 -0.112 0.000 0.844 258 Q CB -0.113 28.573 28.738 -0.087 0.000 0.898 258 Q HN 0.207 nan 8.270 nan 0.000 0.426 259 S N 0.594 116.234 115.700 -0.099 0.000 2.355 259 S HA -0.135 4.335 4.470 -0.000 0.000 0.222 259 S C 1.881 176.442 174.600 -0.064 0.000 1.031 259 S CA 0.903 59.056 58.200 -0.078 0.000 0.993 259 S CB -0.215 62.957 63.200 -0.047 0.000 0.859 259 S HN 0.409 nan 8.310 nan 0.000 0.453 260 L N 1.454 122.598 121.223 -0.132 0.000 2.046 260 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 260 L C 2.675 179.500 176.870 -0.075 0.000 1.077 260 L CA 1.902 56.638 54.840 -0.174 0.000 0.747 260 L CB -0.466 41.328 42.059 -0.441 0.000 0.896 260 L HN 0.319 nan 8.230 nan 0.000 0.432 261 R N 0.030 120.474 120.500 -0.094 0.000 2.083 261 R HA -0.264 4.076 4.340 -0.000 0.000 0.237 261 R C 2.462 178.785 176.300 0.038 0.000 1.137 261 R CA 2.169 58.258 56.100 -0.019 0.000 0.951 261 R CB -0.280 29.877 30.300 -0.238 0.000 0.851 261 R HN 0.358 nan 8.270 nan 0.000 0.434 262 K N 0.076 120.471 120.400 -0.009 0.000 2.026 262 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 262 K C 2.136 178.813 176.600 0.129 0.000 1.048 262 K CA 1.891 58.195 56.287 0.028 0.000 0.929 262 K CB -0.056 32.421 32.500 -0.038 0.000 0.713 262 K HN 0.212 nan 8.250 nan 0.000 0.439 263 M N 0.284 119.974 119.600 0.151 0.000 2.117 263 M HA -0.160 4.320 4.480 -0.000 0.000 0.262 263 M C 2.159 178.553 176.300 0.156 0.000 1.065 263 M CA 1.239 56.652 55.300 0.189 0.000 1.114 263 M CB -0.105 32.588 32.600 0.154 0.000 1.361 263 M HN 0.008 nan 8.290 nan 0.000 0.408 264 V N 0.791 120.821 119.914 0.194 0.000 2.295 264 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 264 V C 2.207 178.448 176.094 0.245 0.000 1.049 264 V CA 1.782 64.232 62.300 0.250 0.000 1.024 264 V CB -0.542 31.524 31.823 0.404 0.000 0.648 264 V HN 0.409 nan 8.190 nan 0.000 0.447 265 I N 0.110 120.847 120.570 0.278 0.000 2.163 265 I HA -0.258 3.912 4.170 -0.000 0.000 0.243 265 I C 2.316 178.518 176.117 0.141 0.000 1.085 265 I CA 1.761 63.191 61.300 0.216 0.000 1.347 265 I CB -0.532 37.562 38.000 0.157 0.000 1.044 265 I HN 0.307 nan 8.210 nan 0.000 0.408 266 D N 0.792 121.271 120.400 0.132 0.000 2.149 266 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 266 D C 2.205 178.547 176.300 0.069 0.000 0.990 266 D CA 1.435 55.497 54.000 0.103 0.000 0.839 266 D CB -0.168 40.713 40.800 0.135 0.000 0.948 266 D HN 0.361 nan 8.370 nan 0.000 0.460 267 I N 0.031 120.645 120.570 0.072 0.000 2.233 267 I HA -0.185 3.985 4.170 -0.000 0.000 0.243 267 I C 2.357 178.508 176.117 0.056 0.000 1.093 267 I CA 0.485 61.810 61.300 0.041 0.000 1.380 267 I CB -0.022 37.995 38.000 0.029 0.000 1.067 267 I HN -0.130 nan 8.210 nan 0.000 0.413 268 V N 0.995 120.963 119.914 0.091 0.000 2.427 268 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 268 V C 2.345 178.502 176.094 0.106 0.000 1.051 268 V CA 1.469 63.838 62.300 0.116 0.000 1.048 268 V CB -0.491 31.413 31.823 0.135 0.000 0.666 268 V HN 0.368 nan 8.190 nan 0.000 0.456 269 L N 0.304 121.575 121.223 0.081 0.000 2.131 269 L HA -0.127 4.212 4.340 -0.000 0.000 0.210 269 L C 2.560 179.453 176.870 0.037 0.000 1.092 269 L CA 1.371 56.243 54.840 0.054 0.000 0.759 269 L CB -0.661 41.424 42.059 0.043 0.000 0.903 269 L HN 0.377 nan 8.230 nan 0.000 0.435 270 A N -0.259 122.575 122.820 0.024 0.000 2.209 270 A HA -0.125 4.195 4.320 -0.000 0.000 0.212 270 A C 2.238 179.796 177.584 -0.043 0.000 1.158 270 A CA 1.528 53.549 52.037 -0.026 0.000 0.742 270 A CB -0.708 18.268 19.000 -0.041 0.000 0.790 270 A HN 0.519 nan 8.150 nan 0.000 0.472 271 T N -2.447 112.139 114.554 0.054 0.000 3.085 271 T HA -0.012 4.338 4.350 -0.000 0.000 0.263 271 T C 0.588 175.385 174.700 0.161 0.000 1.127 271 T CA 0.390 62.577 62.100 0.144 0.000 1.103 271 T CB -0.419 68.587 68.868 0.230 0.000 0.921 271 T HN 0.326 nan 8.240 nan 0.000 0.510 272 D N 1.371 121.831 120.400 0.101 0.000 2.434 272 D HA 0.010 4.650 4.640 -0.000 0.000 0.252 272 D C 1.171 177.529 176.300 0.097 0.000 1.185 272 D CA -0.212 53.847 54.000 0.098 0.000 0.886 272 D CB 0.682 41.515 40.800 0.055 0.000 1.148 272 D HN 0.009 nan 8.370 nan 0.000 0.483 273 M N 2.665 122.353 119.600 0.147 0.000 2.358 273 M HA -0.146 4.334 4.480 -0.000 0.000 0.264 273 M C 2.004 178.393 176.300 0.148 0.000 1.064 273 M CA 0.729 56.135 55.300 0.177 0.000 1.093 273 M CB -1.083 31.628 32.600 0.185 0.000 1.401 273 M HN 0.521 nan 8.290 nan 0.000 0.440 274 S N -0.139 115.621 115.700 0.101 0.000 2.474 274 S HA -0.096 4.374 4.470 -0.000 0.000 0.235 274 S C 1.624 176.265 174.600 0.069 0.000 0.997 274 S CA 0.796 59.045 58.200 0.082 0.000 0.949 274 S CB -0.259 62.975 63.200 0.057 0.000 0.766 274 S HN 0.504 nan 8.310 nan 0.000 0.517 275 K N -0.302 120.129 120.400 0.051 0.000 2.374 275 K HA 0.154 4.474 4.320 -0.000 0.000 0.196 275 K C 1.613 178.203 176.600 -0.016 0.000 1.023 275 K CA 0.391 56.682 56.287 0.006 0.000 1.103 275 K CB -0.093 32.390 32.500 -0.027 0.000 0.848 275 K HN 0.577 nan 8.250 nan 0.000 0.528 276 H N 1.403 120.442 119.070 -0.052 0.000 2.319 276 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 276 H C 1.903 177.245 175.328 0.023 0.000 1.092 276 H CA 1.914 57.941 56.048 -0.034 0.000 1.302 276 H CB 0.179 30.024 29.762 0.138 0.000 1.373 276 H HN -0.045 nan 8.280 nan 0.000 0.497 277 M N 0.424 119.983 119.600 -0.069 0.000 2.117 277 M HA -0.150 4.330 4.480 -0.000 0.000 0.262 277 M C 1.780 178.010 176.300 -0.117 0.000 1.065 277 M CA 1.234 56.466 55.300 -0.113 0.000 1.114 277 M CB -0.868 31.756 32.600 0.041 0.000 1.361 277 M HN 0.391 nan 8.290 nan 0.000 0.408 278 N N 0.434 119.092 118.700 -0.071 0.000 2.216 278 N HA -0.076 4.663 4.740 -0.000 0.000 0.183 278 N C 1.691 177.154 175.510 -0.078 0.000 1.017 278 N CA 0.727 53.744 53.050 -0.055 0.000 0.861 278 N CB -0.432 38.038 38.487 -0.028 0.000 0.986 278 N HN 0.161 nan 8.380 nan 0.000 0.428 279 L N 0.598 121.752 121.223 -0.115 0.000 2.046 279 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 279 L C 1.963 178.768 176.870 -0.108 0.000 1.077 279 L CA 1.119 55.890 54.840 -0.114 0.000 0.747 279 L CB -0.741 41.216 42.059 -0.170 0.000 0.896 279 L HN 0.120 nan 8.230 nan 0.000 0.432 280 L N -0.634 120.478 121.223 -0.185 0.000 2.056 280 L HA -0.020 4.320 4.340 -0.000 0.000 0.207 280 L C 2.466 179.287 176.870 -0.080 0.000 1.078 280 L CA 1.963 56.713 54.840 -0.151 0.000 0.749 280 L CB -1.070 40.819 42.059 -0.283 0.000 0.901 280 L HN 0.227 nan 8.230 nan 0.000 0.433 281 A N -0.776 121.997 122.820 -0.077 0.000 1.902 281 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 281 A C 1.988 179.554 177.584 -0.030 0.000 1.181 281 A CA 1.913 53.926 52.037 -0.040 0.000 0.623 281 A CB -0.780 18.202 19.000 -0.031 0.000 0.818 281 A HN 0.513 nan 8.150 nan 0.000 0.443 282 D N -0.607 119.773 120.400 -0.034 0.000 2.144 282 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 282 D C 1.826 178.115 176.300 -0.020 0.000 0.978 282 D CA 1.029 55.014 54.000 -0.024 0.000 0.833 282 D CB -0.372 40.414 40.800 -0.023 0.000 0.961 282 D HN 0.333 nan 8.370 nan 0.000 0.470 283 L N 1.237 122.449 121.223 -0.017 0.000 2.046 283 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 283 L C 1.885 178.745 176.870 -0.017 0.000 1.077 283 L CA 1.744 56.581 54.840 -0.005 0.000 0.747 283 L CB -0.233 41.839 42.059 0.022 0.000 0.896 283 L HN -0.140 nan 8.230 nan 0.000 0.432 284 K N -1.355 119.035 120.400 -0.017 0.000 2.057 284 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 284 K C 1.909 178.496 176.600 -0.022 0.000 1.049 284 K CA 1.875 58.152 56.287 -0.017 0.000 0.931 284 K CB -0.359 32.135 32.500 -0.011 0.000 0.714 284 K HN 0.381 nan 8.250 nan 0.000 0.440 285 T N 1.658 116.200 114.554 -0.020 0.000 2.788 285 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 285 T C 1.713 176.397 174.700 -0.027 0.000 1.044 285 T CA 1.470 63.557 62.100 -0.021 0.000 1.139 285 T CB -0.097 68.761 68.868 -0.017 0.000 0.867 285 T HN 0.296 nan 8.240 nan 0.000 0.454 286 M N 0.864 120.446 119.600 -0.030 0.000 2.132 286 M HA -0.074 4.406 4.480 -0.000 0.000 0.263 286 M C 2.097 178.364 176.300 -0.053 0.000 1.065 286 M CA 1.433 56.709 55.300 -0.039 0.000 1.122 286 M CB -0.273 32.303 32.600 -0.039 0.000 1.365 286 M HN 0.045 nan 8.290 nan 0.000 0.411 287 V N 1.091 120.971 119.914 -0.057 0.000 2.407 287 V HA -0.265 3.854 4.120 -0.000 0.000 0.248 287 V C 2.070 178.129 176.094 -0.059 0.000 1.055 287 V CA 2.199 64.457 62.300 -0.070 0.000 1.049 287 V CB -0.858 30.926 31.823 -0.065 0.000 0.662 287 V HN 0.558 nan 8.190 nan 0.000 0.455 288 E N 0.073 120.246 120.200 -0.045 0.000 2.208 288 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 288 E C 1.868 178.444 176.600 -0.039 0.000 0.988 288 E CA 1.569 57.946 56.400 -0.040 0.000 0.828 288 E CB -0.078 29.604 29.700 -0.030 0.000 0.763 288 E HN 0.773 nan 8.360 nan 0.000 0.478 289 T N -1.302 113.229 114.554 -0.039 0.000 3.174 289 T HA 0.155 4.505 4.350 -0.000 0.000 0.269 289 T C 0.339 175.013 174.700 -0.043 0.000 1.017 289 T CA -0.528 61.550 62.100 -0.036 0.000 0.899 289 T CB 0.082 68.933 68.868 -0.029 0.000 1.077 289 T HN -0.124 nan 8.240 nan 0.000 0.552 290 K N 2.028 122.396 120.400 -0.053 0.000 2.524 290 K HA 0.064 4.384 4.320 -0.000 0.000 0.279 290 K C -0.576 175.988 176.600 -0.059 0.000 0.993 290 K CA 0.315 56.564 56.287 -0.064 0.000 1.030 290 K CB 0.351 32.803 32.500 -0.078 0.000 0.891 290 K HN 0.254 nan 8.250 nan 0.000 0.488 291 K N 3.673 124.036 120.400 -0.061 0.000 2.323 291 K HA 0.304 4.624 4.320 -0.000 0.000 0.259 291 K C -0.973 175.588 176.600 -0.065 0.000 0.947 291 K CA -0.892 55.362 56.287 -0.056 0.000 0.819 291 K CB 1.775 34.245 32.500 -0.049 0.000 1.109 291 K HN 0.486 nan 8.250 nan 0.000 0.429 292 V N -0.980 118.899 119.914 -0.059 0.000 3.102 292 V HA 0.577 4.696 4.120 -0.000 0.000 0.312 292 V C 0.220 176.284 176.094 -0.051 0.000 1.135 292 V CA -0.982 61.281 62.300 -0.062 0.000 1.022 292 V CB 1.453 33.239 31.823 -0.062 0.000 1.056 292 V HN 0.859 nan 8.190 nan 0.000 0.436 293 T N -0.577 113.946 114.554 -0.051 0.000 2.732 293 T HA 0.268 4.618 4.350 -0.000 0.000 0.287 293 T C 1.367 176.046 174.700 -0.036 0.000 0.993 293 T CA 0.343 62.418 62.100 -0.042 0.000 0.966 293 T CB 0.802 69.644 68.868 -0.043 0.000 1.047 293 T HN 1.646 nan 8.240 nan 0.000 0.527 294 S N -0.563 115.119 115.700 -0.030 0.000 2.474 294 S HA -0.065 4.405 4.470 -0.000 0.000 0.235 294 S C 1.903 176.489 174.600 -0.024 0.000 0.997 294 S CA 0.724 58.910 58.200 -0.025 0.000 0.949 294 S CB -0.687 62.500 63.200 -0.021 0.000 0.766 294 S HN 0.867 nan 8.310 nan 0.000 0.517 295 S N 0.351 116.035 115.700 -0.027 0.000 2.556 295 S HA 0.439 4.909 4.470 -0.000 0.000 0.216 295 S C 1.389 175.971 174.600 -0.030 0.000 0.970 295 S CA 0.536 58.720 58.200 -0.026 0.000 0.912 295 S CB -0.620 62.564 63.200 -0.027 0.000 0.790 295 S HN 1.348 nan 8.310 nan 0.000 0.504 296 G N 0.404 109.183 108.800 -0.035 0.000 2.157 296 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.248 296 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.248 296 G C 0.002 174.867 174.900 -0.058 0.000 0.979 296 G CA 0.091 45.167 45.100 -0.040 0.000 0.650 296 G HN 0.695 nan 8.290 nan 0.000 0.529 297 V N 2.013 121.890 119.914 -0.061 0.000 2.530 297 V HA 0.392 4.512 4.120 -0.000 0.000 0.282 297 V C 1.441 177.478 176.094 -0.095 0.000 1.048 297 V CA -0.513 61.740 62.300 -0.078 0.000 0.997 297 V CB 1.513 33.293 31.823 -0.072 0.000 0.987 297 V HN 0.338 nan 8.190 nan 0.000 0.477 298 L N 5.552 126.702 121.223 -0.122 0.000 2.453 298 L HA 0.245 4.585 4.340 -0.000 0.000 0.272 298 L C -0.246 176.539 176.870 -0.142 0.000 1.182 298 L CA 0.051 54.808 54.840 -0.138 0.000 0.858 298 L CB 0.471 42.428 42.059 -0.170 0.000 1.120 298 L HN 0.482 nan 8.230 nan 0.000 0.474 299 L N 6.188 127.341 121.223 -0.117 0.000 2.295 299 L HA 0.459 4.799 4.340 -0.000 0.000 0.281 299 L C -0.703 176.107 176.870 -0.101 0.000 1.018 299 L CA -0.254 54.523 54.840 -0.104 0.000 0.841 299 L CB 1.010 43.024 42.059 -0.075 0.000 1.218 299 L HN 0.459 nan 8.230 nan 0.000 0.424 300 L N 2.973 124.124 121.223 -0.120 0.000 2.377 300 L HA 0.347 4.687 4.340 -0.000 0.000 0.270 300 L C 0.122 176.954 176.870 -0.064 0.000 0.991 300 L CA -0.294 54.490 54.840 -0.094 0.000 0.851 300 L CB 2.039 44.022 42.059 -0.127 0.000 1.218 300 L HN 0.424 nan 8.230 nan 0.000 0.420 301 D N 1.392 121.773 120.400 -0.031 0.000 2.290 301 D HA -0.040 4.600 4.640 -0.000 0.000 0.224 301 D C 0.684 176.999 176.300 0.025 0.000 0.967 301 D CA 0.801 54.796 54.000 -0.008 0.000 0.893 301 D CB 0.480 41.276 40.800 -0.007 0.000 1.037 301 D HN 0.656 nan 8.370 nan 0.000 0.477 302 N N -1.084 117.636 118.700 0.033 0.000 2.463 302 N HA 0.014 4.754 4.740 -0.000 0.000 0.270 302 N C 0.538 176.111 175.510 0.105 0.000 1.205 302 N CA -0.518 52.577 53.050 0.074 0.000 0.974 302 N CB -0.023 38.504 38.487 0.067 0.000 1.197 302 N HN 0.022 nan 8.380 nan 0.000 0.504 303 Y N 0.490 120.810 120.300 0.033 0.000 2.165 303 Y HA -0.222 4.328 4.550 -0.000 0.000 0.286 303 Y C 2.557 178.486 175.900 0.048 0.000 1.155 303 Y CA 2.220 60.347 58.100 0.045 0.000 1.164 303 Y CB -0.606 37.873 38.460 0.033 0.000 0.978 303 Y HN 0.677 nan 8.280 nan 0.000 0.513 304 S N -0.237 115.501 115.700 0.063 0.000 2.365 304 S HA -0.222 4.247 4.470 -0.000 0.000 0.225 304 S C 1.744 176.299 174.600 -0.075 0.000 1.039 304 S CA 1.977 60.169 58.200 -0.013 0.000 1.033 304 S CB -0.486 62.742 63.200 0.046 0.000 0.887 304 S HN 0.613 nan 8.310 nan 0.000 0.447 305 D N 0.427 120.804 120.400 -0.038 0.000 2.123 305 D HA 0.012 4.652 4.640 -0.000 0.000 0.200 305 D C 2.336 178.626 176.300 -0.017 0.000 0.976 305 D CA 0.822 54.806 54.000 -0.027 0.000 0.831 305 D CB -0.279 40.511 40.800 -0.016 0.000 0.974 305 D HN 0.406 nan 8.370 nan 0.000 0.469 306 R N 0.121 120.608 120.500 -0.022 0.000 2.073 306 R HA -0.068 4.271 4.340 -0.000 0.000 0.234 306 R C 2.279 178.587 176.300 0.013 0.000 1.134 306 R CA 0.630 56.788 56.100 0.097 0.000 0.952 306 R CB -0.332 30.046 30.300 0.130 0.000 0.850 306 R HN 0.106 nan 8.270 nan 0.000 0.433 307 I N 1.293 121.689 120.570 -0.290 0.000 2.394 307 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 307 I C 2.412 178.445 176.117 -0.141 0.000 1.136 307 I CA 1.424 62.527 61.300 -0.329 0.000 1.425 307 I CB -0.266 37.322 38.000 -0.687 0.000 1.079 307 I HN 0.185 nan 8.210 nan 0.000 0.425 308 Q N -0.265 119.478 119.800 -0.094 0.000 2.084 308 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 308 Q C 2.202 178.225 176.000 0.040 0.000 0.978 308 Q CA 2.252 58.040 55.803 -0.026 0.000 0.844 308 Q CB -0.020 28.707 28.738 -0.019 0.000 0.898 308 Q HN 0.415 nan 8.270 nan 0.000 0.426 309 V N 1.002 120.973 119.914 0.096 0.000 2.358 309 V HA -0.261 3.858 4.120 -0.000 0.000 0.246 309 V C 2.295 178.503 176.094 0.191 0.000 1.047 309 V CA 1.417 63.848 62.300 0.218 0.000 1.035 309 V CB -0.442 31.568 31.823 0.311 0.000 0.658 309 V HN 0.380 nan 8.190 nan 0.000 0.452 310 L N -0.721 120.516 121.223 0.023 0.000 2.093 310 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 310 L C 2.648 179.475 176.870 -0.072 0.000 1.085 310 L CA 1.506 56.269 54.840 -0.129 0.000 0.755 310 L CB -0.593 41.309 42.059 -0.262 0.000 0.904 310 L HN 0.348 nan 8.230 nan 0.000 0.435 311 Q N -0.179 119.597 119.800 -0.040 0.000 2.050 311 Q HA -0.186 4.153 4.340 -0.000 0.000 0.202 311 Q C 2.066 178.057 176.000 -0.014 0.000 0.980 311 Q CA 1.454 57.239 55.803 -0.030 0.000 0.840 311 Q CB -0.121 28.599 28.738 -0.030 0.000 0.898 311 Q HN 0.491 nan 8.270 nan 0.000 0.424 312 N N 0.288 119.002 118.700 0.023 0.000 2.244 312 N HA -0.131 4.609 4.740 -0.000 0.000 0.183 312 N C 1.712 177.116 175.510 -0.177 0.000 1.016 312 N CA 0.893 53.964 53.050 0.035 0.000 0.866 312 N CB -0.100 38.481 38.487 0.157 0.000 0.980 312 N HN 0.292 nan 8.380 nan 0.000 0.430 313 M N 0.746 120.213 119.600 -0.220 0.000 2.086 313 M HA -0.128 4.352 4.480 -0.000 0.000 0.261 313 M C 1.755 177.816 176.300 -0.398 0.000 1.067 313 M CA 1.397 56.361 55.300 -0.560 0.000 1.116 313 M CB 0.072 32.528 32.600 -0.240 0.000 1.348 313 M HN -0.140 nan 8.290 nan 0.000 0.407 314 V N -0.335 119.453 119.914 -0.210 0.000 2.548 314 V HA -0.251 3.869 4.120 -0.000 0.000 0.249 314 V C 2.307 178.318 176.094 -0.139 0.000 1.055 314 V CA 2.106 64.304 62.300 -0.170 0.000 1.065 314 V CB -1.244 30.505 31.823 -0.124 0.000 0.681 314 V HN 0.593 nan 8.190 nan 0.000 0.462 315 H N -0.305 118.647 119.070 -0.197 0.000 2.353 315 H HA -0.173 4.383 4.556 -0.000 0.000 0.300 315 H C 2.248 177.465 175.328 -0.186 0.000 1.090 315 H CA 2.193 58.160 56.048 -0.135 0.000 1.327 315 H CB -0.580 29.135 29.762 -0.078 0.000 1.383 315 H HN 0.396 nan 8.280 nan 0.000 0.508 316 C N 0.341 119.371 119.300 -0.450 0.000 2.429 316 C HA -0.003 4.457 4.460 -0.000 0.000 0.277 316 C C 3.115 178.008 174.990 -0.160 0.000 1.262 316 C CA 1.022 59.622 59.018 -0.697 0.000 1.733 316 C CB -1.337 25.517 27.740 -1.476 0.000 2.010 316 C HN 0.781 nan 8.230 nan 0.000 0.483 317 A N 0.322 123.053 122.820 -0.148 0.000 1.902 317 A HA -0.241 4.078 4.320 -0.000 0.000 0.217 317 A C 1.858 179.386 177.584 -0.093 0.000 1.181 317 A CA 2.334 54.360 52.037 -0.018 0.000 0.623 317 A CB -0.714 18.222 19.000 -0.106 0.000 0.818 317 A HN 0.578 nan 8.150 nan 0.000 0.443 318 D N -0.309 120.006 120.400 -0.141 0.000 2.144 318 D HA -0.069 4.571 4.640 -0.000 0.000 0.199 318 D C 1.066 177.407 176.300 0.068 0.000 0.984 318 D CA 0.878 54.837 54.000 -0.068 0.000 0.834 318 D CB -0.123 40.663 40.800 -0.023 0.000 0.955 318 D HN 0.383 nan 8.370 nan 0.000 0.465 319 L N 0.568 121.806 121.223 0.025 0.000 3.036 319 L HA 0.225 4.565 4.340 -0.000 0.000 0.237 319 L C 1.254 178.271 176.870 0.245 0.000 1.319 319 L CA -0.045 54.866 54.840 0.118 0.000 1.112 319 L CB 0.194 42.233 42.059 -0.033 0.000 1.480 319 L HN 0.034 nan 8.230 nan 0.000 0.506 320 S N -2.079 113.723 115.700 0.170 0.000 2.517 320 S HA -0.079 4.391 4.470 -0.000 0.000 0.214 320 S C 1.504 176.056 174.600 -0.079 0.000 0.991 320 S CA 0.352 58.649 58.200 0.162 0.000 0.906 320 S CB -0.265 63.044 63.200 0.181 0.000 0.789 320 S HN 0.648 nan 8.310 nan 0.000 0.513 321 N N 3.275 121.913 118.700 -0.103 0.000 2.149 321 N HA -0.055 4.684 4.740 -0.000 0.000 0.188 321 N C -1.295 174.060 175.510 -0.257 0.000 1.019 321 N CA 1.465 54.460 53.050 -0.092 0.000 0.857 321 N CB -1.872 36.613 38.487 -0.004 0.000 0.997 321 N HN 0.358 nan 8.380 nan 0.000 0.426 322 P HA -0.025 nan 4.420 nan 0.000 0.230 322 P C 0.688 177.627 177.300 -0.602 0.000 1.158 322 P CA 1.196 63.562 63.100 -1.224 0.000 0.769 322 P CB -0.066 31.239 31.700 -0.659 0.000 0.807 323 T N -5.147 109.190 114.554 -0.361 0.000 3.086 323 T HA 0.165 4.515 4.350 -0.000 0.000 0.250 323 T C 0.805 175.520 174.700 0.025 0.000 1.074 323 T CA -0.156 61.801 62.100 -0.237 0.000 0.988 323 T CB -0.243 68.329 68.868 -0.493 0.000 0.988 323 T HN -0.164 nan 8.240 nan 0.000 0.530 324 K N 2.177 122.559 120.400 -0.029 0.000 2.090 324 K HA 0.442 4.762 4.320 -0.000 0.000 0.250 324 K C -2.798 173.860 176.600 0.096 0.000 1.004 324 K CA -2.752 53.542 56.287 0.012 0.000 0.919 324 K CB 0.351 32.842 32.500 -0.015 0.000 1.045 324 K HN 0.034 nan 8.250 nan 0.000 0.471 325 P HA -0.107 nan 4.420 nan 0.000 0.263 325 P C 0.951 178.314 177.300 0.105 0.000 1.175 325 P CA 0.030 63.183 63.100 0.088 0.000 0.761 325 P CB 0.354 32.102 31.700 0.080 0.000 0.794 326 L N 3.629 124.881 121.223 0.048 0.000 2.051 326 L HA -0.268 4.072 4.340 -0.000 0.000 0.214 326 L C 2.255 179.094 176.870 -0.052 0.000 1.076 326 L CA 1.964 56.801 54.840 -0.006 0.000 0.758 326 L CB -1.061 40.835 42.059 -0.271 0.000 0.890 326 L HN 0.466 nan 8.230 nan 0.000 0.433 327 Q N -0.715 119.038 119.800 -0.080 0.000 2.135 327 Q HA -0.224 4.116 4.340 -0.000 0.000 0.204 327 Q C 2.243 178.224 176.000 -0.030 0.000 0.981 327 Q CA 2.193 57.937 55.803 -0.098 0.000 0.856 327 Q CB -0.151 28.527 28.738 -0.101 0.000 0.902 327 Q HN 0.637 nan 8.270 nan 0.000 0.425 328 L N -0.575 120.701 121.223 0.089 0.000 2.044 328 L HA -0.166 4.174 4.340 -0.000 0.000 0.205 328 L C 2.531 179.607 176.870 0.343 0.000 1.075 328 L CA 1.078 56.045 54.840 0.211 0.000 0.747 328 L CB -0.792 41.435 42.059 0.281 0.000 0.903 328 L HN 0.243 nan 8.230 nan 0.000 0.435 329 Y N 1.568 122.013 120.300 0.241 0.000 2.114 329 Y HA -0.278 4.272 4.550 -0.000 0.000 0.282 329 Y C 2.677 178.743 175.900 0.277 0.000 1.165 329 Y CA 1.504 59.800 58.100 0.326 0.000 1.148 329 Y CB -0.483 38.132 38.460 0.258 0.000 0.972 329 Y HN 0.030 nan 8.280 nan 0.000 0.504 330 R N -0.206 120.330 120.500 0.060 0.000 2.120 330 R HA -0.189 4.151 4.340 -0.000 0.000 0.234 330 R C 2.342 178.601 176.300 -0.070 0.000 1.123 330 R CA 1.732 57.792 56.100 -0.067 0.000 0.975 330 R CB -0.283 29.933 30.300 -0.140 0.000 0.866 330 R HN 0.535 nan 8.270 nan 0.000 0.446 331 Q N -0.882 118.831 119.800 -0.145 0.000 2.079 331 Q HA -0.168 4.172 4.340 -0.000 0.000 0.200 331 Q C 1.758 177.620 176.000 -0.230 0.000 0.974 331 Q CA 1.422 56.998 55.803 -0.378 0.000 0.840 331 Q CB -0.075 28.143 28.738 -0.866 0.000 0.898 331 Q HN 0.462 nan 8.270 nan 0.000 0.430 332 W N 0.358 121.745 121.300 0.145 0.000 2.363 332 W HA -0.149 4.511 4.660 -0.000 0.000 0.296 332 W C 2.392 178.978 176.519 0.112 0.000 1.212 332 W CA 1.052 58.548 57.345 0.253 0.000 1.260 332 W CB -0.184 29.503 29.460 0.377 0.000 1.131 332 W HN 0.084 nan 8.180 nan 0.000 0.530 333 T N -0.044 114.652 114.554 0.237 0.000 2.708 333 T HA -0.200 4.149 4.350 -0.000 0.000 0.266 333 T C 1.075 175.721 174.700 -0.091 0.000 1.037 333 T CA 1.756 63.862 62.100 0.010 0.000 1.146 333 T CB -0.495 68.332 68.868 -0.069 0.000 0.865 333 T HN 0.012 nan 8.240 nan 0.000 0.435 334 D N 0.778 121.136 120.400 -0.070 0.000 2.149 334 D HA -0.038 4.602 4.640 -0.000 0.000 0.198 334 D C 2.407 178.621 176.300 -0.142 0.000 0.990 334 D CA 0.972 54.905 54.000 -0.112 0.000 0.839 334 D CB -0.161 40.567 40.800 -0.119 0.000 0.948 334 D HN 0.326 nan 8.370 nan 0.000 0.460 335 R N -0.206 120.246 120.500 -0.080 0.000 2.062 335 R HA -0.032 4.308 4.340 -0.000 0.000 0.229 335 R C 2.305 178.524 176.300 -0.135 0.000 1.128 335 R CA 0.513 56.593 56.100 -0.034 0.000 0.960 335 R CB -0.331 30.041 30.300 0.120 0.000 0.855 335 R HN 0.116 nan 8.270 nan 0.000 0.432 336 I N 0.658 121.069 120.570 -0.265 0.000 2.315 336 I HA -0.227 3.942 4.170 -0.000 0.000 0.248 336 I C 1.873 177.383 176.117 -1.012 0.000 1.117 336 I CA 1.430 62.225 61.300 -0.842 0.000 1.404 336 I CB 0.014 37.226 38.000 -1.315 0.000 1.071 336 I HN 0.142 nan 8.210 nan 0.000 0.419 337 M N -0.418 118.740 119.600 -0.737 0.000 2.159 337 M HA -0.203 4.277 4.480 -0.000 0.000 0.263 337 M C 2.203 178.012 176.300 -0.818 0.000 1.063 337 M CA 1.445 56.243 55.300 -0.837 0.000 1.110 337 M CB -1.390 30.789 32.600 -0.702 0.000 1.374 337 M HN 0.380 nan 8.290 nan 0.000 0.411 338 E N 0.519 120.463 120.200 -0.426 0.000 2.051 338 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 338 E C 1.830 178.367 176.600 -0.105 0.000 0.991 338 E CA 1.289 57.586 56.400 -0.172 0.000 0.799 338 E CB 0.095 29.747 29.700 -0.081 0.000 0.748 338 E HN 0.540 nan 8.360 nan 0.000 0.449 339 E N -0.526 119.577 120.200 -0.163 0.000 2.051 339 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 339 E C 2.002 178.643 176.600 0.068 0.000 0.991 339 E CA 0.856 57.224 56.400 -0.054 0.000 0.799 339 E CB -0.119 29.533 29.700 -0.079 0.000 0.748 339 E HN 0.271 nan 8.360 nan 0.000 0.449 340 F N 0.225 120.065 119.950 -0.183 0.000 2.095 340 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 340 F C 2.191 178.004 175.800 0.022 0.000 1.104 340 F CA 0.943 58.858 58.000 -0.142 0.000 1.232 340 F CB -0.999 37.843 39.000 -0.265 0.000 0.987 340 F HN 0.049 nan 8.300 nan 0.000 0.475 341 F N 0.417 120.445 119.950 0.131 0.000 2.171 341 F HA -0.146 4.381 4.527 -0.000 0.000 0.300 341 F C 2.450 178.251 175.800 0.001 0.000 1.090 341 F CA 0.904 58.921 58.000 0.029 0.000 1.293 341 F CB -1.390 37.604 39.000 -0.010 0.000 1.013 341 F HN -0.035 nan 8.300 nan 0.000 0.486 342 R N -0.131 120.483 120.500 0.190 0.000 2.075 342 R HA -0.177 4.162 4.340 -0.000 0.000 0.232 342 R C 2.193 178.513 176.300 0.034 0.000 1.126 342 R CA 1.329 57.483 56.100 0.090 0.000 0.963 342 R CB -0.553 29.782 30.300 0.059 0.000 0.858 342 R HN 0.360 nan 8.270 nan 0.000 0.435 343 Q N 0.116 119.923 119.800 0.011 0.000 2.084 343 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 343 Q C 1.994 177.988 176.000 -0.010 0.000 0.978 343 Q CA 1.807 57.541 55.803 -0.115 0.000 0.844 343 Q CB -0.208 28.446 28.738 -0.141 0.000 0.898 343 Q HN 0.426 nan 8.270 nan 0.000 0.426 344 G N 0.317 109.158 108.800 0.068 0.000 2.432 344 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 344 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 344 G C 0.897 175.840 174.900 0.071 0.000 1.135 344 G CA 0.948 46.098 45.100 0.083 0.000 0.767 344 G HN 0.370 nan 8.290 nan 0.000 0.550 345 D N 0.444 120.880 120.400 0.059 0.000 2.144 345 D HA -0.022 4.618 4.640 -0.000 0.000 0.200 345 D C 2.699 179.044 176.300 0.076 0.000 0.978 345 D CA 0.528 54.559 54.000 0.051 0.000 0.833 345 D CB -0.158 40.666 40.800 0.040 0.000 0.961 345 D HN 0.254 nan 8.370 nan 0.000 0.470 346 R N 0.576 121.128 120.500 0.086 0.000 2.092 346 R HA -0.043 4.297 4.340 -0.000 0.000 0.231 346 R C 2.194 178.622 176.300 0.213 0.000 1.119 346 R CA 0.897 57.083 56.100 0.144 0.000 0.970 346 R CB -0.059 30.323 30.300 0.137 0.000 0.864 346 R HN 0.286 nan 8.270 nan 0.000 0.440 347 E N 0.232 120.571 120.200 0.232 0.000 2.051 347 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 347 E C 2.086 178.756 176.600 0.117 0.000 0.991 347 E CA 0.887 57.414 56.400 0.212 0.000 0.799 347 E CB -0.053 29.768 29.700 0.201 0.000 0.748 347 E HN 0.196 nan 8.360 nan 0.000 0.449 348 R N 1.158 121.715 120.500 0.096 0.000 2.081 348 R HA -0.186 4.153 4.340 -0.000 0.000 0.235 348 R C 1.920 178.259 176.300 0.064 0.000 1.131 348 R CA 1.572 57.715 56.100 0.072 0.000 0.960 348 R CB 0.024 30.367 30.300 0.072 0.000 0.856 348 R HN 0.188 nan 8.270 nan 0.000 0.436 349 E N -0.213 120.031 120.200 0.072 0.000 2.110 349 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 349 E C 1.999 178.631 176.600 0.053 0.000 0.988 349 E CA 1.031 57.468 56.400 0.061 0.000 0.804 349 E CB 0.048 29.788 29.700 0.067 0.000 0.745 349 E HN 0.308 nan 8.360 nan 0.000 0.458 350 R N -0.571 119.967 120.500 0.063 0.000 2.307 350 R HA 0.026 4.365 4.340 -0.000 0.000 0.199 350 R C 1.039 177.354 176.300 0.025 0.000 1.000 350 R CA 0.517 56.642 56.100 0.042 0.000 1.023 350 R CB 0.314 30.639 30.300 0.041 0.000 0.908 350 R HN 0.246 nan 8.270 nan 0.000 0.473 351 G N 1.066 109.885 108.800 0.032 0.000 2.147 351 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.244 351 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.244 351 G C 0.074 174.984 174.900 0.017 0.000 1.005 351 G CA 0.130 45.243 45.100 0.022 0.000 0.713 351 G HN 0.166 nan 8.290 nan 0.000 0.515 352 M N -0.068 119.547 119.600 0.025 0.000 2.359 352 M HA 0.421 4.901 4.480 -0.000 0.000 0.322 352 M C 0.670 176.989 176.300 0.030 0.000 1.166 352 M CA -0.576 54.735 55.300 0.018 0.000 1.067 352 M CB 0.973 33.583 32.600 0.016 0.000 1.523 352 M HN 0.231 nan 8.290 nan 0.000 0.467 353 E N 1.651 121.864 120.200 0.021 0.000 2.414 353 E HA 0.135 4.485 4.350 -0.000 0.000 0.263 353 E C -1.156 175.466 176.600 0.038 0.000 1.000 353 E CA -0.146 56.267 56.400 0.023 0.000 0.914 353 E CB 0.585 30.292 29.700 0.012 0.000 0.948 353 E HN 0.436 nan 8.360 nan 0.000 0.444 354 I N 3.367 123.959 120.570 0.037 0.000 2.441 354 I HA 0.018 4.188 4.170 -0.000 0.000 0.287 354 I C 0.604 176.733 176.117 0.021 0.000 1.049 354 I CA -0.255 61.071 61.300 0.043 0.000 1.381 354 I CB 1.327 39.352 38.000 0.042 0.000 1.409 354 I HN 0.415 nan 8.210 nan 0.000 0.523 355 S N 6.999 122.706 115.700 0.013 0.000 2.584 355 S HA 0.162 4.632 4.470 -0.000 0.000 0.270 355 S C -2.173 172.379 174.600 -0.079 0.000 1.346 355 S CA -0.823 57.354 58.200 -0.037 0.000 1.018 355 S CB 0.148 63.310 63.200 -0.063 0.000 0.899 355 S HN 0.410 nan 8.310 nan 0.000 0.542 356 P HA 0.086 nan 4.420 nan 0.000 0.264 356 P C 0.343 177.533 177.300 -0.184 0.000 1.183 356 P CA 0.520 63.554 63.100 -0.109 0.000 0.763 356 P CB 0.036 31.671 31.700 -0.109 0.000 0.807 357 M N -0.496 119.061 119.600 -0.071 0.000 2.931 357 M HA -0.257 4.223 4.480 -0.000 0.000 0.190 357 M C 0.249 176.619 176.300 0.116 0.000 0.626 357 M CA 0.761 56.064 55.300 0.004 0.000 0.722 357 M CB -2.713 29.841 32.600 -0.075 0.000 2.597 357 M HN 0.336 nan 8.290 nan 0.000 0.299 358 C N 0.109 119.448 119.300 0.064 0.000 2.906 358 C HA 0.172 4.632 4.460 -0.000 0.000 0.274 358 C C 0.980 176.111 174.990 0.235 0.000 1.257 358 C CA -0.124 59.010 59.018 0.192 0.000 1.695 358 C CB -0.424 27.334 27.740 0.030 0.000 1.958 358 C HN 0.428 nan 8.230 nan 0.000 0.619 359 D N 1.775 122.251 120.400 0.126 0.000 2.441 359 D HA 0.070 4.710 4.640 -0.000 0.000 0.221 359 D C 1.375 177.528 176.300 -0.246 0.000 1.156 359 D CA -0.002 53.980 54.000 -0.029 0.000 0.896 359 D CB 0.561 41.364 40.800 0.004 0.000 1.028 359 D HN 0.495 nan 8.370 nan 0.000 0.509 360 K N 3.063 123.058 120.400 -0.675 0.000 2.360 360 K HA -0.162 4.158 4.320 -0.000 0.000 0.201 360 K C 0.519 176.710 176.600 -0.681 0.000 1.046 360 K CA 1.011 56.546 56.287 -1.253 0.000 0.945 360 K CB -0.033 31.626 32.500 -1.402 0.000 0.750 360 K HN 0.407 nan 8.250 nan 0.000 0.464 361 H N 0.582 119.505 119.070 -0.245 0.000 2.562 361 H HA 0.171 4.727 4.556 -0.000 0.000 0.267 361 H C 0.175 175.450 175.328 -0.087 0.000 0.959 361 H CA 0.322 56.286 56.048 -0.139 0.000 1.204 361 H CB 0.392 30.098 29.762 -0.093 0.000 1.430 361 H HN 0.281 nan 8.280 nan 0.000 0.545 362 N N 0.733 119.439 118.700 0.010 0.000 2.646 362 N HA 0.337 5.077 4.740 -0.000 0.000 0.303 362 N C -0.698 174.829 175.510 0.027 0.000 1.921 362 N CA 0.012 53.077 53.050 0.024 0.000 0.872 362 N CB 1.586 40.093 38.487 0.034 0.000 1.327 362 N HN 0.085 nan 8.380 nan 0.000 0.492 363 A N 0.153 122.987 122.820 0.024 0.000 2.320 363 A HA 0.702 5.022 4.320 -0.000 0.000 0.334 363 A C 0.013 177.659 177.584 0.103 0.000 1.147 363 A CA -0.603 51.496 52.037 0.104 0.000 0.820 363 A CB 1.371 20.492 19.000 0.200 0.000 1.218 363 A HN 0.069 nan 8.150 nan 0.000 0.482 364 S N 1.690 117.462 115.700 0.120 0.000 2.312 364 S HA 0.308 4.777 4.470 -0.000 0.000 0.173 364 S C 0.668 175.336 174.600 0.113 0.000 1.488 364 S CA -0.431 57.829 58.200 0.100 0.000 1.239 364 S CB 0.051 63.295 63.200 0.074 0.000 1.215 364 S HN 0.637 nan 8.310 nan 0.000 0.438 365 V N 3.921 123.916 119.914 0.135 0.000 2.332 365 V HA -0.161 3.958 4.120 -0.000 0.000 0.248 365 V C 2.249 178.391 176.094 0.080 0.000 1.055 365 V CA 2.230 64.596 62.300 0.111 0.000 1.038 365 V CB -0.578 31.321 31.823 0.126 0.000 0.651 365 V HN 0.672 nan 8.190 nan 0.000 0.450 366 E N 0.119 120.396 120.200 0.128 0.000 2.047 366 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 366 E C 2.231 178.892 176.600 0.101 0.000 0.987 366 E CA 0.994 57.500 56.400 0.176 0.000 0.799 366 E CB -0.291 29.528 29.700 0.198 0.000 0.752 366 E HN 0.531 nan 8.360 nan 0.000 0.449 367 K N 0.274 120.728 120.400 0.090 0.000 2.147 367 K HA -0.031 4.289 4.320 -0.000 0.000 0.205 367 K C 2.265 178.921 176.600 0.093 0.000 1.049 367 K CA 1.219 57.558 56.287 0.087 0.000 0.936 367 K CB -0.078 32.468 32.500 0.077 0.000 0.722 367 K HN -0.040 nan 8.250 nan 0.000 0.446 368 S N 0.846 116.592 115.700 0.078 0.000 2.383 368 S HA -0.114 4.356 4.470 -0.000 0.000 0.227 368 S C 1.861 176.523 174.600 0.104 0.000 1.026 368 S CA 0.996 59.247 58.200 0.085 0.000 0.981 368 S CB -0.055 63.185 63.200 0.066 0.000 0.818 368 S HN 0.251 nan 8.310 nan 0.000 0.472 369 Q N 0.742 120.550 119.800 0.013 0.000 2.079 369 Q HA 0.027 4.366 4.340 -0.000 0.000 0.200 369 Q C 2.437 178.507 176.000 0.116 0.000 0.974 369 Q CA 0.925 56.722 55.803 -0.010 0.000 0.840 369 Q CB -0.890 27.528 28.738 -0.534 0.000 0.898 369 Q HN 0.413 nan 8.270 nan 0.000 0.430 370 V N 0.426 120.398 119.914 0.097 0.000 2.343 370 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 370 V C 2.286 178.488 176.094 0.179 0.000 1.051 370 V CA 1.959 64.346 62.300 0.145 0.000 1.036 370 V CB -1.195 30.708 31.823 0.133 0.000 0.654 370 V HN 0.440 nan 8.190 nan 0.000 0.451 371 G N -0.928 108.005 108.800 0.221 0.000 2.418 371 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.217 371 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.217 371 G C 1.543 176.683 174.900 0.400 0.000 1.158 371 G CA 0.932 46.233 45.100 0.334 0.000 0.771 371 G HN 0.460 nan 8.290 nan 0.000 0.545 372 F N 1.489 121.536 119.950 0.161 0.000 2.134 372 F HA 0.031 4.558 4.527 -0.000 0.000 0.299 372 F C 2.442 178.331 175.800 0.149 0.000 1.097 372 F CA 0.826 58.911 58.000 0.141 0.000 1.264 372 F CB -0.264 38.795 39.000 0.099 0.000 1.001 372 F HN 0.107 nan 8.300 nan 0.000 0.479 373 I N -0.001 120.618 120.570 0.082 0.000 2.202 373 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 373 I C 2.057 178.183 176.117 0.014 0.000 1.091 373 I CA 1.583 62.876 61.300 -0.012 0.000 1.368 373 I CB -0.596 37.460 38.000 0.093 0.000 1.058 373 I HN 0.028 nan 8.210 nan 0.000 0.410 374 D N 0.102 120.512 120.400 0.016 0.000 2.117 374 D HA -0.192 4.448 4.640 -0.000 0.000 0.197 374 D C 1.980 178.149 176.300 -0.218 0.000 0.987 374 D CA 1.753 55.669 54.000 -0.140 0.000 0.829 374 D CB -0.216 40.432 40.800 -0.254 0.000 0.961 374 D HN 0.405 nan 8.370 nan 0.000 0.460 375 Y N -0.712 119.615 120.300 0.046 0.000 2.476 375 Y HA 0.114 4.663 4.550 -0.000 0.000 0.283 375 Y C 1.997 177.930 175.900 0.055 0.000 1.109 375 Y CA 0.167 58.305 58.100 0.064 0.000 1.246 375 Y CB 0.645 39.154 38.460 0.082 0.000 1.068 375 Y HN -0.072 nan 8.280 nan 0.000 0.552 376 I N -2.443 118.166 120.570 0.065 0.000 3.650 376 I HA -0.016 4.154 4.170 -0.000 0.000 0.261 376 I C 1.866 177.895 176.117 -0.147 0.000 1.154 376 I CA 0.550 61.797 61.300 -0.087 0.000 1.418 376 I CB -0.810 37.001 38.000 -0.315 0.000 1.539 376 I HN -0.127 nan 8.210 nan 0.000 0.449 377 V N 1.336 121.046 119.914 -0.339 0.000 2.323 377 V HA -0.216 3.904 4.120 -0.000 0.000 0.244 377 V C 2.547 178.704 176.094 0.106 0.000 1.041 377 V CA 1.874 64.071 62.300 -0.170 0.000 1.025 377 V CB -0.944 30.682 31.823 -0.327 0.000 0.656 377 V HN 0.450 nan 8.190 nan 0.000 0.451 378 H N 0.918 119.994 119.070 0.011 0.000 2.326 378 H HA -0.068 4.488 4.556 -0.000 0.000 0.301 378 H C -0.006 175.384 175.328 0.102 0.000 1.081 378 H CA 2.080 58.172 56.048 0.073 0.000 1.334 378 H CB -0.943 28.832 29.762 0.021 0.000 1.385 378 H HN 0.310 nan 8.280 nan 0.000 0.504 379 P HA -0.162 nan 4.420 nan 0.000 0.216 379 P C 1.942 179.313 177.300 0.119 0.000 1.153 379 P CA 0.935 64.136 63.100 0.170 0.000 0.858 379 P CB -0.161 31.637 31.700 0.162 0.000 0.789 380 L N -1.588 119.710 121.223 0.126 0.000 1.976 380 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 380 L C 2.095 178.946 176.870 -0.031 0.000 1.071 380 L CA 1.834 56.705 54.840 0.051 0.000 0.746 380 L CB -1.541 40.532 42.059 0.023 0.000 0.890 380 L HN -0.043 nan 8.230 nan 0.000 0.432 381 W N 0.231 121.512 121.300 -0.032 0.000 2.425 381 W HA -0.106 4.554 4.660 -0.000 0.000 0.277 381 W C 2.657 179.151 176.519 -0.040 0.000 1.231 381 W CA 1.366 58.688 57.345 -0.038 0.000 1.248 381 W CB -0.082 29.300 29.460 -0.131 0.000 1.117 381 W HN 0.329 nan 8.180 nan 0.000 0.568 382 E N -0.436 119.799 120.200 0.058 0.000 2.106 382 E HA -0.174 4.175 4.350 -0.000 0.000 0.192 382 E C 1.805 178.446 176.600 0.069 0.000 0.984 382 E CA 1.818 58.223 56.400 0.008 0.000 0.806 382 E CB -0.062 29.624 29.700 -0.023 0.000 0.750 382 E HN 0.086 nan 8.360 nan 0.000 0.458 383 T N 0.635 115.232 114.554 0.072 0.000 2.812 383 T HA -0.152 4.198 4.350 -0.000 0.000 0.264 383 T C 1.237 175.968 174.700 0.052 0.000 1.042 383 T CA 0.937 63.066 62.100 0.050 0.000 1.140 383 T CB -0.422 68.471 68.868 0.042 0.000 0.870 383 T HN 0.427 nan 8.240 nan 0.000 0.445 384 W N 2.217 123.457 121.300 -0.099 0.000 2.358 384 W HA -0.122 4.538 4.660 -0.000 0.000 0.303 384 W C 2.434 178.931 176.519 -0.037 0.000 1.208 384 W CA 1.271 58.539 57.345 -0.128 0.000 1.274 384 W CB -0.458 28.810 29.460 -0.319 0.000 1.138 384 W HN 0.296 nan 8.180 nan 0.000 0.515 385 A N 0.578 123.481 122.820 0.139 0.000 1.972 385 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 385 A C 1.643 179.226 177.584 -0.002 0.000 1.169 385 A CA 2.072 54.152 52.037 0.072 0.000 0.635 385 A CB -0.943 18.135 19.000 0.129 0.000 0.810 385 A HN 0.226 nan 8.150 nan 0.000 0.446 386 D N -0.611 119.786 120.400 -0.005 0.000 2.149 386 D HA -0.087 4.553 4.640 -0.000 0.000 0.201 386 D C 1.819 178.062 176.300 -0.094 0.000 0.972 386 D CA 0.938 54.931 54.000 -0.013 0.000 0.835 386 D CB -0.296 40.488 40.800 -0.026 0.000 0.966 386 D HN 0.360 nan 8.370 nan 0.000 0.476 387 L N 0.754 121.848 121.223 -0.215 0.000 2.046 387 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 387 L C 1.821 178.492 176.870 -0.332 0.000 1.077 387 L CA 1.314 55.964 54.840 -0.317 0.000 0.747 387 L CB -0.113 41.639 42.059 -0.513 0.000 0.896 387 L HN 0.044 nan 8.230 nan 0.000 0.432 388 V N -3.176 116.496 119.914 -0.404 0.000 3.271 388 V HA 0.181 4.301 4.120 -0.000 0.000 0.327 388 V C 0.966 176.980 176.094 -0.134 0.000 1.389 388 V CA -0.680 61.442 62.300 -0.296 0.000 1.156 388 V CB -1.470 30.123 31.823 -0.383 0.000 1.103 388 V HN 0.370 nan 8.190 nan 0.000 0.453 389 H N 4.151 123.128 119.070 -0.156 0.000 3.140 389 H HA 0.096 4.652 4.556 -0.000 0.000 0.316 389 H C -1.837 173.445 175.328 -0.077 0.000 0.986 389 H CA 0.193 56.184 56.048 -0.095 0.000 1.397 389 H CB 1.791 31.507 29.762 -0.078 0.000 1.377 389 H HN 0.377 nan 8.280 nan 0.000 0.585 390 P HA 0.123 nan 4.420 nan 0.000 0.266 390 P C 0.163 177.273 177.300 -0.317 0.000 1.561 390 P CA -0.249 62.396 63.100 -0.758 0.000 1.089 390 P CB 0.409 31.652 31.700 -0.761 0.000 1.534 391 D N 1.447 121.734 120.400 -0.189 0.000 2.182 391 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 391 D C 1.607 177.854 176.300 -0.090 0.000 0.986 391 D CA 1.383 55.316 54.000 -0.112 0.000 0.847 391 D CB -0.376 40.381 40.800 -0.070 0.000 0.942 391 D HN 0.238 nan 8.370 nan 0.000 0.467 392 A N 0.241 123.025 122.820 -0.060 0.000 2.370 392 A HA 0.058 4.378 4.320 -0.000 0.000 0.238 392 A C 1.792 179.330 177.584 -0.077 0.000 1.289 392 A CA -0.012 52.013 52.037 -0.021 0.000 0.885 392 A CB 0.038 19.164 19.000 0.210 0.000 0.961 392 A HN -0.044 nan 8.150 nan 0.000 0.499 393 Q N 1.031 120.766 119.800 -0.107 0.000 2.084 393 Q HA -0.184 4.155 4.340 -0.000 0.000 0.202 393 Q C 1.122 177.066 176.000 -0.094 0.000 0.978 393 Q CA 2.318 58.064 55.803 -0.095 0.000 0.844 393 Q CB -0.180 28.491 28.738 -0.112 0.000 0.898 393 Q HN 0.634 nan 8.270 nan 0.000 0.426 394 D N -0.419 119.912 120.400 -0.115 0.000 2.144 394 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 394 D C 1.901 178.105 176.300 -0.160 0.000 0.984 394 D CA 1.167 55.102 54.000 -0.109 0.000 0.834 394 D CB -0.075 40.668 40.800 -0.095 0.000 0.955 394 D HN 0.379 nan 8.370 nan 0.000 0.465 395 I N 0.460 120.856 120.570 -0.291 0.000 2.179 395 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 395 I C 2.416 178.340 176.117 -0.322 0.000 1.088 395 I CA 0.500 61.528 61.300 -0.454 0.000 1.357 395 I CB -0.124 37.371 38.000 -0.841 0.000 1.051 395 I HN -0.018 nan 8.210 nan 0.000 0.409 396 L N 0.867 121.963 121.223 -0.212 0.000 2.083 396 L HA -0.232 4.108 4.340 -0.000 0.000 0.209 396 L C 1.946 178.781 176.870 -0.058 0.000 1.083 396 L CA 1.967 56.729 54.840 -0.129 0.000 0.752 396 L CB -0.739 41.287 42.059 -0.054 0.000 0.899 396 L HN 0.182 nan 8.230 nan 0.000 0.433 397 D N -1.291 119.083 120.400 -0.043 0.000 2.117 397 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 397 D C 2.060 178.366 176.300 0.010 0.000 0.987 397 D CA 1.822 55.822 54.000 0.000 0.000 0.829 397 D CB -0.275 40.522 40.800 -0.005 0.000 0.961 397 D HN 0.342 nan 8.370 nan 0.000 0.460 398 T N 1.268 115.810 114.554 -0.019 0.000 2.777 398 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 398 T C 1.921 176.630 174.700 0.016 0.000 1.040 398 T CA 0.481 62.587 62.100 0.009 0.000 1.141 398 T CB -0.329 68.547 68.868 0.013 0.000 0.868 398 T HN 0.035 nan 8.240 nan 0.000 0.444 399 L N 1.516 122.711 121.223 -0.047 0.000 2.042 399 L HA -0.090 4.249 4.340 -0.000 0.000 0.210 399 L C 2.224 179.150 176.870 0.093 0.000 1.076 399 L CA 1.856 56.674 54.840 -0.036 0.000 0.749 399 L CB -0.642 41.343 42.059 -0.124 0.000 0.893 399 L HN 0.261 nan 8.230 nan 0.000 0.432 400 E N -0.741 119.527 120.200 0.115 0.000 2.106 400 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 400 E C 1.798 178.483 176.600 0.142 0.000 0.984 400 E CA 1.158 57.646 56.400 0.146 0.000 0.806 400 E CB -0.126 29.659 29.700 0.142 0.000 0.750 400 E HN 0.542 nan 8.360 nan 0.000 0.458 401 D N 0.580 121.056 120.400 0.127 0.000 2.117 401 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 401 D C 1.608 178.044 176.300 0.226 0.000 0.987 401 D CA 0.851 54.938 54.000 0.145 0.000 0.829 401 D CB -0.295 40.568 40.800 0.104 0.000 0.961 401 D HN 0.081 nan 8.370 nan 0.000 0.460 402 N N 0.442 119.294 118.700 0.253 0.000 2.188 402 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 402 N C 1.750 177.589 175.510 0.547 0.000 1.018 402 N CA 0.395 53.700 53.050 0.425 0.000 0.858 402 N CB -0.174 38.589 38.487 0.459 0.000 0.989 402 N HN 0.137 nan 8.380 nan 0.000 0.426 403 R N 1.628 122.354 120.500 0.378 0.000 2.081 403 R HA -0.085 4.254 4.340 -0.000 0.000 0.235 403 R C 1.801 178.274 176.300 0.288 0.000 1.131 403 R CA 1.211 57.509 56.100 0.330 0.000 0.960 403 R CB -0.249 30.171 30.300 0.199 0.000 0.856 403 R HN 0.390 nan 8.270 nan 0.000 0.436 404 E N -0.921 119.421 120.200 0.237 0.000 2.110 404 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 404 E C 1.780 178.502 176.600 0.203 0.000 0.988 404 E CA 1.434 57.942 56.400 0.180 0.000 0.804 404 E CB -0.365 29.426 29.700 0.152 0.000 0.745 404 E HN 0.449 nan 8.360 nan 0.000 0.458 405 W N 0.009 121.371 121.300 0.103 0.000 2.379 405 W HA -0.190 4.470 4.660 -0.000 0.000 0.307 405 W C 1.716 178.248 176.519 0.020 0.000 1.200 405 W CA 1.559 58.924 57.345 0.035 0.000 1.297 405 W CB -0.531 28.924 29.460 -0.009 0.000 1.140 405 W HN 0.109 nan 8.180 nan 0.000 0.507 406 Y N 0.814 121.236 120.300 0.203 0.000 2.165 406 Y HA -0.329 4.221 4.550 -0.000 0.000 0.286 406 Y C 2.722 178.540 175.900 -0.138 0.000 1.155 406 Y CA 2.488 60.576 58.100 -0.020 0.000 1.164 406 Y CB -1.141 37.442 38.460 0.206 0.000 0.978 406 Y HN 0.059 nan 8.280 nan 0.000 0.513 407 Q N 0.311 120.178 119.800 0.110 0.000 2.124 407 Q HA -0.172 4.167 4.340 -0.000 0.000 0.202 407 Q C 2.329 178.289 176.000 -0.067 0.000 0.977 407 Q CA 2.099 57.924 55.803 0.037 0.000 0.850 407 Q CB -0.509 28.265 28.738 0.060 0.000 0.901 407 Q HN 0.440 nan 8.270 nan 0.000 0.429 408 S N -1.369 114.239 115.700 -0.154 0.000 2.447 408 S HA -0.124 4.346 4.470 -0.000 0.000 0.233 408 S C 1.833 176.261 174.600 -0.286 0.000 1.006 408 S CA 1.292 59.370 58.200 -0.202 0.000 0.957 408 S CB -0.869 62.203 63.200 -0.213 0.000 0.773 408 S HN 0.586 nan 8.310 nan 0.000 0.507 409 T N -0.389 113.915 114.554 -0.418 0.000 3.118 409 T HA 0.312 4.662 4.350 -0.000 0.000 0.260 409 T C 0.594 175.189 174.700 -0.174 0.000 1.139 409 T CA -0.138 61.737 62.100 -0.375 0.000 1.085 409 T CB -0.735 67.800 68.868 -0.554 0.000 0.934 409 T HN 0.458 nan 8.240 nan 0.000 0.518 410 I N 3.703 124.206 120.570 -0.111 0.000 2.312 410 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 410 I C -1.710 174.382 176.117 -0.042 0.000 1.031 410 I CA -2.408 58.865 61.300 -0.045 0.000 1.293 410 I CB 0.758 38.755 38.000 -0.005 0.000 1.403 410 I HN 0.111 nan 8.210 nan 0.000 0.484 411 P HA 0.000 nan 4.420 nan 0.000 0.216 411 P CA 0.000 63.085 63.100 -0.026 0.000 0.800 411 P CB 0.000 31.689 31.700 -0.019 0.000 0.726