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 1vyv_1_B DATA FIRST_RESID 70 DATA SEQUENCE EAIRQEREQQ AAIQLERAKS KPVAFAVKTN VSYCGALDED VPVPSSAVSF DATA SEQUENCE DAKDFLHIKE KYNNDWWIGR LVKEGCEIGF IPSPLRLENI RIQQEQKRKX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXHI PPYDVVPSXR DATA SEQUENCE PVVLVGPSLK GYEVTDXXQK ALFDFLKHRF DGRISITRVT ADISLAKXXX DATA SEQUENCE XXXXXXXXXX XXXXXXSSLA EVQSEIERIF ELARSLQLVV LDADTINHPA DATA SEQUENCE QLIKTSLAPI IVHVKVSSPK VLQRLIKSRG KSQSKHLNVQ LVAADKLAQC DATA SEQUENCE PPEXFDVILD ENQLEDACEH LGEYLEAYWR ATHT 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 70 E HA 0.000 nan 4.350 nan 0.000 0.291 70 E C 0.000 176.601 176.600 0.002 0.000 1.382 70 E CA 0.000 56.401 56.400 0.003 0.000 0.976 70 E CB 0.000 29.702 29.700 0.003 0.000 0.812 71 A N 0.732 123.554 122.820 0.004 0.000 2.013 71 A HA 0.263 4.587 4.320 0.006 0.000 0.204 71 A C 1.744 179.332 177.584 0.006 0.000 1.262 71 A CA 0.194 52.234 52.037 0.004 0.000 0.800 71 A CB 0.051 19.054 19.000 0.005 0.000 0.909 71 A HN 0.369 nan 8.150 nan 0.000 0.472 72 I N 0.674 121.248 120.570 0.008 0.000 2.530 72 I HA -0.175 3.999 4.170 0.006 0.000 0.257 72 I C 2.358 178.482 176.117 0.011 0.000 1.179 72 I CA 1.281 62.587 61.300 0.010 0.000 1.440 72 I CB -0.973 37.033 38.000 0.011 0.000 1.087 72 I HN 0.426 nan 8.210 nan 0.000 0.440 73 R N 0.882 121.386 120.500 0.007 0.000 2.057 73 R HA -0.136 4.208 4.340 0.006 0.000 0.229 73 R C 2.125 178.426 176.300 0.002 0.000 1.136 73 R CA 1.111 57.214 56.100 0.004 0.000 0.952 73 R CB -0.052 30.248 30.300 -0.001 0.000 0.848 73 R HN 0.409 nan 8.270 nan 0.000 0.430 74 Q N 0.139 119.939 119.800 0.001 0.000 2.181 74 Q HA -0.236 4.108 4.340 0.006 0.000 0.205 74 Q C 1.891 177.894 176.000 0.006 0.000 0.980 74 Q CA 1.788 57.591 55.803 -0.001 0.000 0.862 74 Q CB -0.098 28.640 28.738 -0.000 0.000 0.905 74 Q HN 0.527 nan 8.270 nan 0.000 0.429 75 E N 0.812 121.019 120.200 0.012 0.000 2.152 75 E HA -0.186 4.168 4.350 0.006 0.000 0.192 75 E C 2.021 178.639 176.600 0.029 0.000 0.983 75 E CA 0.513 56.924 56.400 0.019 0.000 0.818 75 E CB 0.135 29.846 29.700 0.019 0.000 0.758 75 E HN 0.039 nan 8.360 nan 0.000 0.467 76 R N 1.125 121.641 120.500 0.027 0.000 2.115 76 R HA -0.112 4.231 4.340 0.006 0.000 0.230 76 R C 1.909 178.234 176.300 0.042 0.000 1.111 76 R CA 1.816 57.941 56.100 0.041 0.000 0.976 76 R CB -0.129 30.190 30.300 0.031 0.000 0.870 76 R HN 0.248 nan 8.270 nan 0.000 0.445 77 E N -0.127 120.080 120.200 0.011 0.000 2.011 77 E HA -0.171 4.183 4.350 0.006 0.000 0.191 77 E C 1.870 178.476 176.600 0.011 0.000 0.980 77 E CA 0.996 57.388 56.400 -0.013 0.000 0.814 77 E CB -0.056 29.627 29.700 -0.030 0.000 0.775 77 E HN 0.390 nan 8.360 nan 0.000 0.454 78 Q N 0.073 119.881 119.800 0.014 0.000 2.182 78 Q HA -0.295 4.049 4.340 0.006 0.000 0.213 78 Q C 2.343 178.369 176.000 0.044 0.000 1.000 78 Q CA 1.889 57.706 55.803 0.023 0.000 0.889 78 Q CB -0.170 28.579 28.738 0.019 0.000 0.932 78 Q HN 0.285 nan 8.270 nan 0.000 0.415 79 Q N -0.074 119.761 119.800 0.059 0.000 1.975 79 Q HA -0.172 4.172 4.340 0.006 0.000 0.205 79 Q C 2.277 178.357 176.000 0.133 0.000 0.990 79 Q CA 1.765 57.621 55.803 0.088 0.000 0.845 79 Q CB -0.717 28.079 28.738 0.098 0.000 0.913 79 Q HN 0.473 nan 8.270 nan 0.000 0.420 80 A N 1.105 124.027 122.820 0.169 0.000 1.948 80 A HA -0.190 4.133 4.320 0.006 0.000 0.220 80 A C 2.322 179.995 177.584 0.148 0.000 1.177 80 A CA 2.349 54.516 52.037 0.216 0.000 0.636 80 A CB -0.784 18.265 19.000 0.082 0.000 0.815 80 A HN 0.414 nan 8.150 nan 0.000 0.449 81 A N -0.388 122.485 122.820 0.089 0.000 1.933 81 A HA -0.059 4.265 4.320 0.006 0.000 0.218 81 A C 1.974 179.590 177.584 0.053 0.000 1.175 81 A CA 1.658 53.737 52.037 0.070 0.000 0.628 81 A CB -0.418 18.604 19.000 0.037 0.000 0.814 81 A HN 0.411 nan 8.150 nan 0.000 0.444 82 I N -0.230 120.375 120.570 0.058 0.000 2.353 82 I HA -0.173 4.001 4.170 0.006 0.000 0.248 82 I C 2.415 178.560 176.117 0.047 0.000 1.119 82 I CA 1.430 62.756 61.300 0.044 0.000 1.417 82 I CB -1.333 36.694 38.000 0.044 0.000 1.078 82 I HN 0.528 nan 8.210 nan 0.000 0.421 83 Q N 0.129 119.980 119.800 0.084 0.000 2.500 83 Q HA -0.170 4.174 4.340 0.006 0.000 0.213 83 Q C 1.934 177.943 176.000 0.014 0.000 0.974 83 Q CA 0.680 56.537 55.803 0.089 0.000 0.918 83 Q CB 0.153 29.014 28.738 0.205 0.000 0.980 83 Q HN 0.317 nan 8.270 nan 0.000 0.505 84 L N -0.174 121.035 121.223 -0.023 0.000 2.298 84 L HA 0.051 4.395 4.340 0.006 0.000 0.209 84 L C 1.832 178.655 176.870 -0.077 0.000 1.084 84 L CA 1.241 56.010 54.840 -0.119 0.000 0.816 84 L CB 0.105 42.088 42.059 -0.127 0.000 0.967 84 L HN 0.053 nan 8.230 nan 0.000 0.460 85 E N -0.438 119.742 120.200 -0.033 0.000 2.072 85 E HA -0.096 4.258 4.350 0.006 0.000 0.190 85 E C 2.131 178.715 176.600 -0.026 0.000 0.982 85 E CA 0.864 57.248 56.400 -0.026 0.000 0.803 85 E CB 0.026 29.721 29.700 -0.009 0.000 0.755 85 E HN 0.120 nan 8.360 nan 0.000 0.453 86 R N 0.112 120.603 120.500 -0.015 0.000 2.241 86 R HA 0.030 4.373 4.340 0.006 0.000 0.224 86 R C 1.926 178.210 176.300 -0.026 0.000 1.101 86 R CA 0.958 57.051 56.100 -0.012 0.000 0.995 86 R CB -0.793 29.510 30.300 0.005 0.000 0.870 86 R HN 0.208 nan 8.270 nan 0.000 0.463 87 A N 1.330 124.124 122.820 -0.044 0.000 2.014 87 A HA -0.088 4.236 4.320 0.006 0.000 0.218 87 A C 1.960 179.501 177.584 -0.071 0.000 1.163 87 A CA 0.806 52.804 52.037 -0.066 0.000 0.652 87 A CB -0.125 18.812 19.000 -0.104 0.000 0.808 87 A HN 0.177 nan 8.150 nan 0.000 0.449 88 K N 0.807 121.170 120.400 -0.062 0.000 1.987 88 K HA -0.123 4.201 4.320 0.006 0.000 0.216 88 K C 1.308 177.874 176.600 -0.056 0.000 1.051 88 K CA 1.681 57.933 56.287 -0.058 0.000 0.942 88 K CB -0.454 32.019 32.500 -0.044 0.000 0.722 88 K HN 0.562 nan 8.250 nan 0.000 0.444 89 S N 1.698 117.372 115.700 -0.042 0.000 3.983 89 S HA 0.204 4.678 4.470 0.006 0.000 0.194 89 S C -0.285 174.289 174.600 -0.043 0.000 1.464 89 S CA -0.360 57.817 58.200 -0.039 0.000 1.021 89 S CB -0.184 63.001 63.200 -0.024 0.000 1.424 89 S HN 0.090 nan 8.310 nan 0.000 0.473 90 K N 1.220 121.584 120.400 -0.061 0.000 2.469 90 K HA 0.542 4.866 4.320 0.006 0.000 0.254 90 K C -2.966 173.581 176.600 -0.090 0.000 0.939 90 K CA -2.282 53.966 56.287 -0.065 0.000 0.812 90 K CB 1.744 34.206 32.500 -0.064 0.000 1.301 90 K HN 0.171 nan 8.250 nan 0.000 0.433 91 P HA 0.014 nan 4.420 nan 0.000 0.271 91 P C -0.882 176.329 177.300 -0.149 0.000 1.233 91 P CA -0.511 62.523 63.100 -0.110 0.000 0.789 91 P CB 0.472 32.125 31.700 -0.079 0.000 0.951 92 V N 2.103 121.895 119.914 -0.203 0.000 2.372 92 V HA 0.157 4.281 4.120 0.006 0.000 0.261 92 V C 1.455 177.424 176.094 -0.207 0.000 1.055 92 V CA 0.463 62.602 62.300 -0.269 0.000 0.930 92 V CB -0.170 31.386 31.823 -0.445 0.000 1.031 92 V HN 0.725 nan 8.190 nan 0.000 0.479 93 A N 6.140 128.848 122.820 -0.188 0.000 1.859 93 A HA -0.022 4.302 4.320 0.006 0.000 0.217 93 A C 0.769 178.400 177.584 0.078 0.000 1.198 93 A CA 2.312 54.315 52.037 -0.057 0.000 0.629 93 A CB -0.223 18.756 19.000 -0.034 0.000 0.830 93 A HN 1.024 nan 8.150 nan 0.000 0.446 94 F N -5.355 114.517 119.950 -0.131 0.000 3.090 94 F HA 0.755 5.286 4.527 0.006 0.000 0.324 94 F C -0.651 175.112 175.800 -0.063 0.000 1.189 94 F CA -1.062 56.890 58.000 -0.080 0.000 0.907 94 F CB 0.889 39.850 39.000 -0.065 0.000 1.445 94 F HN 0.393 nan 8.300 nan 0.000 0.500 95 A N 0.639 123.608 122.820 0.249 0.000 2.549 95 A HA 0.832 5.155 4.320 0.006 0.000 0.297 95 A C -1.378 176.377 177.584 0.286 0.000 1.061 95 A CA -0.248 51.887 52.037 0.163 0.000 0.690 95 A CB 1.493 20.614 19.000 0.202 0.000 1.287 95 A HN 2.025 nan 8.150 nan 0.000 0.402 96 V N -1.245 118.762 119.914 0.155 0.000 3.102 96 V HA 0.830 4.954 4.120 0.006 0.000 0.312 96 V C -0.529 175.571 176.094 0.009 0.000 1.135 96 V CA -0.963 61.398 62.300 0.101 0.000 1.022 96 V CB 1.925 33.707 31.823 -0.068 0.000 1.056 96 V HN 1.014 nan 8.190 nan 0.000 0.436 97 K N 1.741 122.114 120.400 -0.045 0.000 2.376 97 K HA 0.566 4.890 4.320 0.006 0.000 0.257 97 K C -0.129 176.357 176.600 -0.192 0.000 0.939 97 K CA -0.124 55.964 56.287 -0.332 0.000 0.809 97 K CB 1.817 34.121 32.500 -0.326 0.000 1.121 97 K HN 1.161 nan 8.250 nan 0.000 0.425 98 T N 0.903 115.304 114.554 -0.254 0.000 2.907 98 T HA 0.211 4.565 4.350 0.006 0.000 0.298 98 T C 0.415 175.143 174.700 0.046 0.000 1.017 98 T CA -0.519 61.571 62.100 -0.016 0.000 1.118 98 T CB 0.634 69.464 68.868 -0.063 0.000 0.948 98 T HN 0.557 nan 8.240 nan 0.000 0.531 99 N N 1.275 120.051 118.700 0.127 0.000 2.204 99 N HA 0.274 5.018 4.740 0.006 0.000 0.219 99 N C -0.292 175.276 175.510 0.096 0.000 1.151 99 N CA -0.021 53.077 53.050 0.080 0.000 0.867 99 N CB 0.874 39.398 38.487 0.063 0.000 1.043 99 N HN 0.733 nan 8.380 nan 0.000 0.516 100 V N -2.557 117.457 119.914 0.168 0.000 3.225 100 V HA 0.572 4.696 4.120 0.006 0.000 0.293 100 V C 0.001 176.261 176.094 0.277 0.000 1.405 100 V CA -1.203 61.196 62.300 0.165 0.000 1.038 100 V CB 1.400 33.293 31.823 0.116 0.000 1.123 100 V HN 0.073 nan 8.190 nan 0.000 0.447 101 S N 0.729 116.526 115.700 0.161 0.000 2.707 101 S HA 0.883 5.357 4.470 0.006 0.000 0.276 101 S C -0.856 173.720 174.600 -0.042 0.000 1.179 101 S CA -0.490 57.768 58.200 0.097 0.000 0.992 101 S CB 1.568 64.786 63.200 0.030 0.000 1.030 101 S HN 2.025 nan 8.310 nan 0.000 0.554 102 Y N -0.796 119.209 120.300 -0.493 0.000 2.357 102 Y HA 0.413 4.967 4.550 0.006 0.000 0.319 102 Y C -1.379 174.250 175.900 -0.452 0.000 1.225 102 Y CA -1.203 56.570 58.100 -0.546 0.000 1.095 102 Y CB 0.815 38.752 38.460 -0.871 0.000 1.302 102 Y HN 1.102 nan 8.280 nan 0.000 0.429 103 C N 5.298 124.014 119.300 -0.973 0.000 2.251 103 C HA 0.680 5.144 4.460 0.006 0.000 0.323 103 C C 1.355 175.806 174.990 -0.898 0.000 1.241 103 C CA 0.536 59.136 59.018 -0.697 0.000 1.601 103 C CB -0.529 26.988 27.740 -0.372 0.000 2.251 103 C HN 1.161 nan 8.230 nan 0.000 0.488 104 G N 3.453 111.913 108.800 -0.566 0.000 2.985 104 G HA2 0.234 4.198 3.960 0.006 0.000 0.209 104 G HA3 0.234 4.198 3.960 0.006 0.000 0.209 104 G C 1.278 176.136 174.900 -0.070 0.000 1.165 104 G CA 0.739 45.725 45.100 -0.189 0.000 0.776 104 G HN 1.026 nan 8.290 nan 0.000 0.541 105 A N 0.229 122.977 122.820 -0.121 0.000 2.067 105 A HA 0.324 4.648 4.320 0.006 0.000 0.217 105 A C 1.917 179.460 177.584 -0.067 0.000 1.156 105 A CA 0.423 52.419 52.037 -0.067 0.000 0.683 105 A CB -0.066 18.894 19.000 -0.066 0.000 0.808 105 A HN 0.344 nan 8.150 nan 0.000 0.455 106 L N -0.359 120.798 121.223 -0.110 0.000 2.667 106 L HA 0.184 4.528 4.340 0.006 0.000 0.232 106 L C -0.125 176.724 176.870 -0.036 0.000 1.138 106 L CA -0.153 54.638 54.840 -0.081 0.000 0.921 106 L CB 0.190 42.182 42.059 -0.111 0.000 1.180 106 L HN 0.186 nan 8.230 nan 0.000 0.487 107 D N 0.877 121.284 120.400 0.011 0.000 2.280 107 D HA 0.099 4.743 4.640 0.006 0.000 0.236 107 D C 0.734 177.105 176.300 0.119 0.000 1.082 107 D CA -0.060 54.023 54.000 0.139 0.000 0.834 107 D CB 1.574 42.599 40.800 0.374 0.000 1.100 107 D HN 0.195 nan 8.370 nan 0.000 0.486 108 E N 2.357 122.615 120.200 0.097 0.000 2.042 108 E HA -0.089 4.265 4.350 0.006 0.000 0.189 108 E C 0.273 176.894 176.600 0.035 0.000 0.974 108 E CA 0.414 56.842 56.400 0.047 0.000 0.806 108 E CB 0.083 29.803 29.700 0.034 0.000 0.769 108 E HN 0.499 nan 8.360 nan 0.000 0.451 109 D N 2.511 122.973 120.400 0.103 0.000 2.490 109 D HA 0.020 4.664 4.640 0.006 0.000 0.255 109 D C 0.232 176.523 176.300 -0.016 0.000 1.248 109 D CA 0.107 54.158 54.000 0.085 0.000 0.887 109 D CB -0.223 40.675 40.800 0.164 0.000 0.978 109 D HN -0.087 nan 8.370 nan 0.000 0.491 110 V N 1.872 121.661 119.914 -0.209 0.000 2.529 110 V HA -0.026 4.098 4.120 0.006 0.000 0.292 110 V C -0.927 174.688 176.094 -0.797 0.000 1.028 110 V CA -0.934 60.909 62.300 -0.762 0.000 1.074 110 V CB 1.099 32.595 31.823 -0.546 0.000 0.958 110 V HN -0.025 nan 8.190 nan 0.000 0.481 111 P HA -0.157 nan 4.420 nan 0.000 0.220 111 P C 0.091 176.989 177.300 -0.670 0.000 1.155 111 P CA 1.280 63.781 63.100 -0.998 0.000 0.880 111 P CB 0.126 30.742 31.700 -1.807 0.000 0.790 112 V N -1.272 118.227 119.914 -0.693 0.000 2.531 112 V HA 0.290 4.414 4.120 0.006 0.000 0.301 112 V C -2.448 173.512 176.094 -0.223 0.000 1.034 112 V CA -2.330 59.788 62.300 -0.303 0.000 0.865 112 V CB 1.695 33.447 31.823 -0.118 0.000 0.995 112 V HN -0.162 nan 8.190 nan 0.000 0.424 113 P HA -0.044 nan 4.420 nan 0.000 0.257 113 P C 0.575 177.834 177.300 -0.068 0.000 1.162 113 P CA 1.085 64.126 63.100 -0.099 0.000 0.762 113 P CB 0.103 31.764 31.700 -0.066 0.000 0.753 114 S N 1.539 117.202 115.700 -0.062 0.000 3.550 114 S HA -0.198 4.276 4.470 0.006 0.000 0.372 114 S C 0.427 175.026 174.600 -0.003 0.000 0.966 114 S CA 0.748 58.931 58.200 -0.027 0.000 1.229 114 S CB -2.633 60.556 63.200 -0.017 0.000 0.917 114 S HN 0.633 nan 8.310 nan 0.000 0.496 115 S N -1.778 113.924 115.700 0.004 0.000 2.952 115 S HA 0.681 5.154 4.470 0.006 0.000 0.251 115 S C 0.251 174.936 174.600 0.142 0.000 1.021 115 S CA -0.058 58.185 58.200 0.071 0.000 1.067 115 S CB 0.600 63.863 63.200 0.104 0.000 1.002 115 S HN 1.806 nan 8.310 nan 0.000 0.574 116 A N 2.184 125.075 122.820 0.119 0.000 2.276 116 A HA 0.717 5.041 4.320 0.006 0.000 0.300 116 A C 0.506 178.251 177.584 0.268 0.000 1.235 116 A CA -0.588 51.597 52.037 0.247 0.000 0.867 116 A CB 0.345 19.509 19.000 0.273 0.000 1.137 116 A HN 1.142 nan 8.150 nan 0.000 0.527 117 V N 1.545 121.655 119.914 0.327 0.000 3.185 117 V HA 0.690 4.814 4.120 0.006 0.000 0.305 117 V C 0.317 176.619 176.094 0.348 0.000 1.090 117 V CA -0.172 62.303 62.300 0.292 0.000 1.107 117 V CB 0.995 32.998 31.823 0.299 0.000 1.061 117 V HN 0.796 nan 8.190 nan 0.000 0.480 118 S N 2.404 118.243 115.700 0.232 0.000 2.638 118 S HA 1.000 5.474 4.470 0.006 0.000 0.302 118 S C -0.771 173.951 174.600 0.205 0.000 1.096 118 S CA -0.356 57.887 58.200 0.071 0.000 0.953 118 S CB 1.597 64.768 63.200 -0.049 0.000 1.107 118 S HN 1.369 nan 8.310 nan 0.000 0.503 119 F N -1.259 118.788 119.950 0.162 0.000 2.769 119 F HA 0.633 5.164 4.527 0.007 0.000 0.313 119 F C -1.449 174.411 175.800 0.100 0.000 1.146 119 F CA -0.998 57.072 58.000 0.116 0.000 0.934 119 F CB 0.524 39.595 39.000 0.118 0.000 1.283 119 F HN 0.458 nan 8.300 nan 0.000 0.443 120 D N 0.873 121.481 120.400 0.347 0.000 2.442 120 D HA 0.668 5.311 4.640 0.006 0.000 0.254 120 D C -0.365 176.092 176.300 0.262 0.000 1.069 120 D CA -0.210 53.927 54.000 0.228 0.000 1.017 120 D CB 2.342 43.215 40.800 0.122 0.000 1.172 120 D HN 1.010 nan 8.370 nan 0.000 0.561 121 A N 1.008 123.928 122.820 0.167 0.000 2.531 121 A HA 0.132 4.456 4.320 0.006 0.000 0.236 121 A C 0.507 178.112 177.584 0.035 0.000 1.062 121 A CA 0.346 52.451 52.037 0.114 0.000 0.760 121 A CB -0.043 19.002 19.000 0.075 0.000 0.995 121 A HN 0.677 nan 8.150 nan 0.000 0.501 122 K N 0.307 120.679 120.400 -0.047 0.000 3.192 122 K HA -0.154 4.170 4.320 0.006 0.000 0.278 122 K C -0.816 175.605 176.600 -0.298 0.000 1.164 122 K CA 1.179 57.361 56.287 -0.176 0.000 0.816 122 K CB -1.655 30.799 32.500 -0.077 0.000 1.256 122 K HN 0.830 nan 8.250 nan 0.000 0.497 123 D N -0.612 119.620 120.400 -0.280 0.000 2.440 123 D HA 0.612 5.256 4.640 0.006 0.000 0.258 123 D C -0.145 175.828 176.300 -0.545 0.000 1.092 123 D CA -0.249 53.606 54.000 -0.242 0.000 1.016 123 D CB 0.556 41.349 40.800 -0.012 0.000 1.141 123 D HN -0.062 nan 8.370 nan 0.000 0.552 124 F N 0.047 119.939 119.950 -0.096 0.000 2.508 124 F HA 0.514 5.044 4.527 0.005 0.000 0.325 124 F C -0.230 175.426 175.800 -0.241 0.000 1.090 124 F CA -0.796 57.112 58.000 -0.154 0.000 0.945 124 F CB 1.201 40.134 39.000 -0.111 0.000 1.156 124 F HN -0.106 nan 8.300 nan 0.000 0.463 125 L N 2.655 123.814 121.223 -0.107 0.000 2.381 125 L HA 0.489 4.833 4.340 0.006 0.000 0.268 125 L C -0.960 175.867 176.870 -0.072 0.000 0.997 125 L CA -0.748 53.985 54.840 -0.179 0.000 0.818 125 L CB 2.304 44.162 42.059 -0.335 0.000 1.310 125 L HN 0.647 nan 8.230 nan 0.000 0.416 126 H N 3.566 122.534 119.070 -0.170 0.000 2.673 126 H HA 0.370 4.930 4.556 0.006 0.000 0.293 126 H C -0.519 174.632 175.328 -0.295 0.000 1.065 126 H CA -1.028 54.883 56.048 -0.229 0.000 1.236 126 H CB 1.267 30.901 29.762 -0.213 0.000 1.389 126 H HN 0.247 nan 8.280 nan 0.000 0.481 127 I N 3.241 123.586 120.570 -0.375 0.000 2.496 127 I HA -0.005 4.169 4.170 0.006 0.000 0.285 127 I C 1.023 176.858 176.117 -0.470 0.000 1.080 127 I CA 0.092 61.082 61.300 -0.517 0.000 1.404 127 I CB 1.121 38.443 38.000 -1.131 0.000 1.403 127 I HN 0.631 nan 8.210 nan 0.000 0.539 128 K N 3.884 124.113 120.400 -0.285 0.000 2.374 128 K HA 0.232 4.556 4.320 0.006 0.000 0.202 128 K C 0.060 176.563 176.600 -0.162 0.000 1.040 128 K CA 0.056 56.214 56.287 -0.214 0.000 1.085 128 K CB 1.159 33.567 32.500 -0.153 0.000 0.873 128 K HN 0.756 nan 8.250 nan 0.000 0.539 129 E N 0.859 120.958 120.200 -0.168 0.000 2.424 129 E HA 0.028 4.382 4.350 0.006 0.000 0.283 129 E C -1.688 174.904 176.600 -0.012 0.000 1.194 129 E CA -0.651 55.704 56.400 -0.075 0.000 0.938 129 E CB 0.655 30.346 29.700 -0.014 0.000 1.158 129 E HN -0.232 nan 8.360 nan 0.000 0.429 130 K N 2.688 123.100 120.400 0.018 0.000 2.143 130 K HA 0.235 4.558 4.320 0.006 0.000 0.272 130 K C -0.183 176.636 176.600 0.365 0.000 1.001 130 K CA -0.365 56.029 56.287 0.178 0.000 0.915 130 K CB 0.897 33.453 32.500 0.093 0.000 1.047 130 K HN 0.574 nan 8.250 nan 0.000 0.458 131 Y N 1.710 122.255 120.300 0.408 0.000 2.422 131 Y HA -0.027 4.526 4.550 0.006 0.000 0.291 131 Y C 0.016 176.106 175.900 0.317 0.000 1.144 131 Y CA 0.680 59.000 58.100 0.367 0.000 1.208 131 Y CB 0.621 39.407 38.460 0.543 0.000 1.195 131 Y HN 0.928 nan 8.280 nan 0.000 0.535 132 N N -2.552 116.373 118.700 0.374 0.000 3.261 132 N HA 0.113 4.857 4.740 0.006 0.000 0.248 132 N C -0.561 175.107 175.510 0.262 0.000 1.498 132 N CA -0.271 52.896 53.050 0.195 0.000 0.884 132 N CB -0.140 38.418 38.487 0.118 0.000 1.428 132 N HN -0.168 nan 8.380 nan 0.000 0.517 133 N N -0.840 117.955 118.700 0.159 0.000 2.247 133 N HA -0.127 4.617 4.740 0.006 0.000 0.189 133 N C -0.213 175.316 175.510 0.031 0.000 1.009 133 N CA 1.698 54.813 53.050 0.109 0.000 0.872 133 N CB -0.179 38.343 38.487 0.058 0.000 0.980 133 N HN 0.529 nan 8.380 nan 0.000 0.436 134 D N -2.367 118.047 120.400 0.023 0.000 2.407 134 D HA 0.148 4.791 4.640 0.006 0.000 0.208 134 D C -0.592 175.345 176.300 -0.605 0.000 1.083 134 D CA 0.147 53.969 54.000 -0.297 0.000 0.844 134 D CB 0.365 40.982 40.800 -0.305 0.000 0.967 134 D HN 0.197 nan 8.370 nan 0.000 0.506 135 W N -0.362 121.044 121.300 0.176 0.000 3.127 135 W HA 0.483 5.147 4.660 0.007 0.000 0.330 135 W C -0.895 175.943 176.519 0.532 0.000 1.187 135 W CA -1.007 56.503 57.345 0.275 0.000 1.198 135 W CB 1.034 30.737 29.460 0.405 0.000 1.408 135 W HN -0.310 nan 8.180 nan 0.000 0.529 136 W N 2.109 123.728 121.300 0.532 0.000 2.820 136 W HA 0.727 5.390 4.660 0.006 0.000 0.350 136 W C -0.733 175.902 176.519 0.193 0.000 1.116 136 W CA -2.106 55.434 57.345 0.325 0.000 1.146 136 W CB 0.816 30.406 29.460 0.217 0.000 1.433 136 W HN -0.016 nan 8.180 nan 0.000 0.561 137 I N 1.689 122.390 120.570 0.219 0.000 2.378 137 I HA 0.735 4.908 4.170 0.006 0.000 0.291 137 I C 0.600 176.676 176.117 -0.068 0.000 0.992 137 I CA -0.110 61.112 61.300 -0.129 0.000 1.154 137 I CB 1.371 39.210 38.000 -0.268 0.000 1.315 137 I HN 0.505 nan 8.210 nan 0.000 0.448 138 G N 5.679 114.434 108.800 -0.075 0.000 2.529 138 G HA2 0.621 4.584 3.960 0.006 0.000 0.238 138 G HA3 0.621 4.584 3.960 0.006 0.000 0.238 138 G C -1.585 173.289 174.900 -0.044 0.000 1.207 138 G CA -0.692 44.369 45.100 -0.066 0.000 0.928 138 G HN 0.699 nan 8.290 nan 0.000 0.495 139 R N -0.953 119.528 120.500 -0.032 0.000 2.664 139 R HA 0.512 4.856 4.340 0.006 0.000 0.260 139 R C -1.588 174.684 176.300 -0.047 0.000 1.062 139 R CA -0.916 55.169 56.100 -0.024 0.000 0.902 139 R CB 0.999 31.270 30.300 -0.049 0.000 1.258 139 R HN 0.688 nan 8.270 nan 0.000 0.465 140 L N 3.113 124.333 121.223 -0.004 0.000 2.410 140 L HA 0.183 4.527 4.340 0.006 0.000 0.273 140 L C -0.207 176.612 176.870 -0.085 0.000 1.152 140 L CA -0.409 54.425 54.840 -0.009 0.000 0.855 140 L CB 1.258 43.363 42.059 0.076 0.000 1.129 140 L HN 0.548 nan 8.230 nan 0.000 0.463 141 V N 6.203 126.030 119.914 -0.145 0.000 2.149 141 V HA 0.142 4.265 4.120 0.006 0.000 0.245 141 V C 0.275 176.309 176.094 -0.100 0.000 1.349 141 V CA 0.134 62.287 62.300 -0.244 0.000 1.289 141 V CB -0.444 31.131 31.823 -0.413 0.000 1.401 141 V HN 0.642 nan 8.190 nan 0.000 0.501 142 K N 2.609 122.965 120.400 -0.074 0.000 2.502 142 K HA 0.389 4.713 4.320 0.006 0.000 0.257 142 K C -0.202 176.377 176.600 -0.035 0.000 0.938 142 K CA -0.752 55.523 56.287 -0.020 0.000 0.819 142 K CB 2.173 34.689 32.500 0.026 0.000 1.333 142 K HN 0.487 nan 8.250 nan 0.000 0.434 143 E N 2.066 122.254 120.200 -0.019 0.000 2.480 143 E HA 0.089 4.442 4.350 0.006 0.000 0.258 143 E C 0.504 177.103 176.600 -0.003 0.000 0.984 143 E CA 1.628 58.019 56.400 -0.015 0.000 0.930 143 E CB 0.132 29.836 29.700 0.007 0.000 0.936 143 E HN 0.806 nan 8.360 nan 0.000 0.466 144 G N 3.756 112.550 108.800 -0.009 0.000 2.659 144 G HA2 -0.322 3.641 3.960 0.006 0.000 0.212 144 G HA3 -0.322 3.641 3.960 0.006 0.000 0.212 144 G C 0.282 175.180 174.900 -0.003 0.000 1.226 144 G CA -0.124 44.976 45.100 -0.000 0.000 0.739 144 G HN 0.739 nan 8.290 nan 0.000 0.528 145 C N 3.494 122.793 119.300 -0.001 0.000 2.419 145 C HA 0.429 4.893 4.460 0.006 0.000 0.398 145 C C 1.125 176.109 174.990 -0.010 0.000 1.498 145 C CA 0.157 59.178 59.018 0.004 0.000 1.494 145 C CB -0.986 26.763 27.740 0.015 0.000 2.485 145 C HN 0.550 nan 8.230 nan 0.000 0.608 146 E N 1.738 121.936 120.200 -0.003 0.000 2.322 146 E HA 0.375 4.729 4.350 0.006 0.000 0.257 146 E C 0.219 176.809 176.600 -0.018 0.000 1.155 146 E CA -0.634 55.758 56.400 -0.014 0.000 0.936 146 E CB 0.996 30.690 29.700 -0.010 0.000 1.130 146 E HN 0.687 nan 8.360 nan 0.000 0.465 147 I N 0.266 120.813 120.570 -0.039 0.000 2.575 147 I HA 0.337 4.511 4.170 0.006 0.000 0.285 147 I C 0.201 176.275 176.117 -0.072 0.000 1.085 147 I CA 0.512 61.775 61.300 -0.062 0.000 1.403 147 I CB 0.275 38.221 38.000 -0.090 0.000 1.409 147 I HN 0.632 nan 8.210 nan 0.000 0.557 148 G N 5.871 114.615 108.800 -0.094 0.000 2.726 148 G HA2 0.326 4.290 3.960 0.006 0.000 0.198 148 G HA3 0.326 4.290 3.960 0.006 0.000 0.198 148 G C -1.701 173.056 174.900 -0.238 0.000 1.195 148 G CA -0.604 44.430 45.100 -0.111 0.000 0.951 148 G HN 0.435 nan 8.290 nan 0.000 0.532 149 F N 0.717 120.690 119.950 0.038 0.000 2.436 149 F HA 0.699 5.230 4.527 0.006 0.000 0.340 149 F C 0.276 176.282 175.800 0.344 0.000 1.113 149 F CA -0.409 57.657 58.000 0.110 0.000 1.022 149 F CB 1.910 40.808 39.000 -0.169 0.000 1.128 149 F HN 0.040 nan 8.300 nan 0.000 0.466 150 I N 5.763 126.691 120.570 0.597 0.000 2.436 150 I HA 0.308 4.482 4.170 0.006 0.000 0.289 150 I C -2.284 174.028 176.117 0.325 0.000 1.010 150 I CA -2.420 59.166 61.300 0.477 0.000 1.098 150 I CB 2.083 40.292 38.000 0.348 0.000 1.266 150 I HN 0.295 nan 8.210 nan 0.000 0.434 151 P HA 0.009 nan 4.420 nan 0.000 0.266 151 P C -0.236 176.671 177.300 -0.655 0.000 1.195 151 P CA -0.038 62.640 63.100 -0.705 0.000 0.768 151 P CB 0.784 31.857 31.700 -1.046 0.000 0.838 152 S N 2.835 118.023 115.700 -0.854 0.000 2.632 152 S HA 0.276 4.749 4.470 0.006 0.000 0.267 152 S C -1.721 172.409 174.600 -0.783 0.000 1.276 152 S CA -1.166 56.365 58.200 -1.115 0.000 0.998 152 S CB 0.134 62.873 63.200 -0.769 0.000 0.953 152 S HN 0.235 nan 8.310 nan 0.000 0.547 153 P HA -0.102 nan 4.420 nan 0.000 0.218 153 P C 1.659 178.743 177.300 -0.360 0.000 1.148 153 P CA 0.550 63.324 63.100 -0.543 0.000 0.822 153 P CB 0.023 31.522 31.700 -0.335 0.000 0.784 154 L N -0.504 120.543 121.223 -0.293 0.000 1.976 154 L HA -0.180 4.164 4.340 0.006 0.000 0.209 154 L C 2.472 179.191 176.870 -0.252 0.000 1.071 154 L CA 2.019 56.733 54.840 -0.210 0.000 0.746 154 L CB -0.688 41.284 42.059 -0.146 0.000 0.890 154 L HN -0.134 nan 8.230 nan 0.000 0.432 155 R N 0.103 120.390 120.500 -0.355 0.000 2.094 155 R HA -0.211 4.133 4.340 0.006 0.000 0.239 155 R C 2.335 178.445 176.300 -0.316 0.000 1.137 155 R CA 1.914 57.780 56.100 -0.390 0.000 0.943 155 R CB -0.789 29.112 30.300 -0.666 0.000 0.850 155 R HN 0.432 nan 8.270 nan 0.000 0.433 156 L N 0.354 121.358 121.223 -0.365 0.000 2.079 156 L HA -0.182 4.161 4.340 0.006 0.000 0.210 156 L C 2.647 179.414 176.870 -0.172 0.000 1.081 156 L CA 1.406 56.090 54.840 -0.261 0.000 0.752 156 L CB -0.622 41.250 42.059 -0.312 0.000 0.896 156 L HN 0.320 nan 8.230 nan 0.000 0.433 157 E N 0.516 120.605 120.200 -0.186 0.000 2.038 157 E HA -0.207 4.147 4.350 0.006 0.000 0.195 157 E C 1.969 178.512 176.600 -0.095 0.000 1.000 157 E CA 1.274 57.597 56.400 -0.127 0.000 0.803 157 E CB -0.176 29.450 29.700 -0.125 0.000 0.750 157 E HN 0.452 nan 8.360 nan 0.000 0.448 158 N N 0.884 119.523 118.700 -0.103 0.000 2.043 158 N HA -0.160 4.584 4.740 0.006 0.000 0.193 158 N C 2.219 177.695 175.510 -0.057 0.000 1.037 158 N CA 1.225 54.231 53.050 -0.073 0.000 0.851 158 N CB -0.592 37.849 38.487 -0.075 0.000 1.027 158 N HN 0.244 nan 8.380 nan 0.000 0.422 159 I N 1.253 121.786 120.570 -0.061 0.000 2.181 159 I HA -0.336 3.838 4.170 0.006 0.000 0.247 159 I C 2.373 178.476 176.117 -0.024 0.000 1.081 159 I CA 1.574 62.857 61.300 -0.028 0.000 1.340 159 I CB -0.303 37.697 38.000 0.000 0.000 1.036 159 I HN 0.249 nan 8.210 nan 0.000 0.417 160 R N 1.232 121.712 120.500 -0.033 0.000 2.193 160 R HA -0.007 4.337 4.340 0.006 0.000 0.213 160 R C 1.880 178.165 176.300 -0.024 0.000 1.055 160 R CA 1.305 57.390 56.100 -0.025 0.000 0.995 160 R CB -0.656 29.626 30.300 -0.029 0.000 0.893 160 R HN 0.344 nan 8.270 nan 0.000 0.459 161 I N 0.557 121.109 120.570 -0.029 0.000 2.400 161 I HA -0.080 4.094 4.170 0.006 0.000 0.248 161 I C 1.323 177.428 176.117 -0.019 0.000 1.109 161 I CA 0.793 62.078 61.300 -0.025 0.000 1.425 161 I CB 0.003 37.985 38.000 -0.030 0.000 1.094 161 I HN 0.294 nan 8.210 nan 0.000 0.425 162 Q N 0.818 120.606 119.800 -0.020 0.000 2.319 162 Q HA -0.064 4.279 4.340 0.006 0.000 0.217 162 Q C 0.721 176.714 176.000 -0.012 0.000 0.924 162 Q CA 0.391 56.186 55.803 -0.015 0.000 0.964 162 Q CB 0.157 28.887 28.738 -0.013 0.000 1.025 162 Q HN 0.563 nan 8.270 nan 0.000 0.465 163 Q N -1.537 118.255 119.800 -0.013 0.000 1.985 163 Q HA -0.012 4.332 4.340 0.006 0.000 0.221 163 Q C 1.231 177.225 176.000 -0.011 0.000 0.728 163 Q CA -0.103 55.693 55.803 -0.012 0.000 0.882 163 Q CB 0.452 29.183 28.738 -0.013 0.000 1.203 163 Q HN 0.158 nan 8.270 nan 0.000 0.441 164 E N 1.820 122.014 120.200 -0.011 0.000 2.216 164 E HA -0.088 4.266 4.350 0.006 0.000 0.192 164 E C 0.370 176.965 176.600 -0.008 0.000 0.988 164 E CA 0.772 57.167 56.400 -0.009 0.000 0.834 164 E CB 0.299 29.993 29.700 -0.010 0.000 0.772 164 E HN 0.353 nan 8.360 nan 0.000 0.479 165 Q N 0.674 120.469 119.800 -0.009 0.000 2.800 165 Q HA 0.027 4.371 4.340 0.006 0.000 0.261 165 Q C -0.064 175.932 176.000 -0.007 0.000 1.093 165 Q CA 0.261 56.059 55.803 -0.008 0.000 0.943 165 Q CB 0.224 28.957 28.738 -0.008 0.000 1.591 165 Q HN -0.063 nan 8.270 nan 0.000 0.429 166 K N 0.159 120.554 120.400 -0.007 0.000 2.702 166 K HA 0.210 4.534 4.320 0.006 0.000 0.182 166 K C -0.423 176.173 176.600 -0.006 0.000 1.167 166 K CA 0.010 56.293 56.287 -0.007 0.000 1.128 166 K CB 1.251 33.746 32.500 -0.008 0.000 0.838 166 K HN 0.195 nan 8.250 nan 0.000 0.491 167 R N 1.064 121.561 120.500 -0.005 0.000 6.887 167 R HA -0.025 4.319 4.340 0.006 0.000 0.262 167 R C -0.904 175.393 176.300 -0.004 0.000 0.791 167 R CA -0.035 56.062 56.100 -0.005 0.000 1.714 167 R CB -1.697 nan 30.300 nan 0.000 1.334 167 R HN 0.185 nan 8.270 nan 0.000 0.826 209 I N 6.096 126.771 120.570 0.175 0.000 2.598 209 I HA 0.114 4.288 4.170 0.006 0.000 0.284 209 I C -1.714 174.431 176.117 0.047 0.000 1.140 209 I CA -0.953 60.398 61.300 0.084 0.000 1.420 209 I CB -0.008 38.016 38.000 0.040 0.000 1.387 209 I HN 0.222 nan 8.210 nan 0.000 0.553 210 P HA 0.355 nan 4.420 nan 0.000 0.288 210 P C -2.429 174.865 177.300 -0.010 0.000 1.267 210 P CA -1.694 61.410 63.100 0.006 0.000 0.815 210 P CB 0.904 32.623 31.700 0.032 0.000 0.989 211 P HA -0.125 nan 4.420 nan 0.000 0.216 211 P C -0.156 177.140 177.300 -0.007 0.000 1.154 211 P CA 1.635 64.615 63.100 -0.201 0.000 0.865 211 P CB -0.118 31.242 31.700 -0.566 0.000 0.789 212 Y N -1.513 118.810 120.300 0.039 0.000 2.485 212 Y HA 0.406 4.960 4.550 0.006 0.000 0.345 212 Y C 0.120 176.070 175.900 0.083 0.000 0.998 212 Y CA -1.492 56.647 58.100 0.065 0.000 1.059 212 Y CB 1.779 40.326 38.460 0.146 0.000 1.234 212 Y HN -0.303 nan 8.280 nan 0.000 0.461 213 D N 1.872 122.427 120.400 0.258 0.000 2.629 213 D HA 0.291 4.934 4.640 0.006 0.000 0.250 213 D C -0.833 175.595 176.300 0.212 0.000 1.126 213 D CA -0.398 53.715 54.000 0.189 0.000 0.852 213 D CB 2.702 43.584 40.800 0.136 0.000 1.335 213 D HN 0.147 nan 8.370 nan 0.000 0.518 214 V N 2.259 122.306 119.914 0.222 0.000 2.572 214 V HA 0.344 4.467 4.120 0.006 0.000 0.291 214 V C 0.789 177.100 176.094 0.362 0.000 1.039 214 V CA -0.202 62.266 62.300 0.279 0.000 1.055 214 V CB 0.855 32.802 31.823 0.208 0.000 0.969 214 V HN 0.423 nan 8.190 nan 0.000 0.482 215 V N 2.868 122.996 119.914 0.357 0.000 3.181 215 V HA 0.739 4.863 4.120 0.006 0.000 0.308 215 V C -2.939 173.094 176.094 -0.103 0.000 1.214 215 V CA -2.851 59.575 62.300 0.210 0.000 1.053 215 V CB 1.953 33.911 31.823 0.225 0.000 1.069 215 V HN 0.601 nan 8.190 nan 0.000 0.441 216 P HA 0.250 nan 4.420 nan 0.000 0.270 216 P C -0.057 177.104 177.300 -0.233 0.000 1.227 216 P CA 0.370 63.028 63.100 -0.736 0.000 0.788 216 P CB 0.326 31.600 31.700 -0.710 0.000 0.926 220 P HA 0.054 nan 4.420 nan 0.000 0.271 220 P C -0.466 176.807 177.300 -0.044 0.000 1.233 220 P CA -0.309 62.758 63.100 -0.056 0.000 0.764 220 P CB 0.688 32.361 31.700 -0.044 0.000 0.825 221 V N 5.611 125.516 119.914 -0.015 0.000 2.408 221 V HA 0.161 4.285 4.120 0.006 0.000 0.267 221 V C 0.456 176.590 176.094 0.066 0.000 1.047 221 V CA -0.153 62.153 62.300 0.011 0.000 0.937 221 V CB 1.071 32.912 31.823 0.029 0.000 0.999 221 V HN 0.251 nan 8.190 nan 0.000 0.472 222 V N 6.766 126.714 119.914 0.057 0.000 2.604 222 V HA 0.503 4.627 4.120 0.006 0.000 0.305 222 V C -0.159 175.985 176.094 0.083 0.000 1.043 222 V CA -0.616 61.739 62.300 0.091 0.000 0.888 222 V CB 2.022 33.884 31.823 0.064 0.000 0.995 222 V HN 0.649 nan 8.190 nan 0.000 0.429 223 L N 5.389 126.675 121.223 0.106 0.000 2.309 223 L HA 0.801 5.145 4.340 0.006 0.000 0.282 223 L C -0.370 176.537 176.870 0.061 0.000 1.036 223 L CA -0.791 54.073 54.840 0.041 0.000 0.806 223 L CB 1.767 43.779 42.059 -0.079 0.000 1.220 223 L HN 0.578 nan 8.230 nan 0.000 0.429 224 V N 0.303 120.263 119.914 0.077 0.000 2.709 224 V HA 1.043 5.166 4.120 0.006 0.000 0.308 224 V C -0.019 176.149 176.094 0.122 0.000 1.062 224 V CA 0.292 62.647 62.300 0.092 0.000 0.901 224 V CB 1.225 33.105 31.823 0.095 0.000 1.003 224 V HN 1.054 nan 8.190 nan 0.000 0.425 225 G N 5.218 114.073 108.800 0.091 0.000 2.710 225 G HA2 -0.058 3.905 3.960 0.006 0.000 0.668 225 G HA3 -0.058 3.905 3.960 0.006 0.000 0.668 225 G C -1.855 173.064 174.900 0.033 0.000 1.320 225 G CA -0.117 45.043 45.100 0.100 0.000 0.860 225 G HN 0.863 nan 8.290 nan 0.000 0.538 226 P HA 0.101 nan 4.420 nan 0.000 0.230 226 P C 0.894 178.214 177.300 0.033 0.000 1.158 226 P CA 1.929 65.038 63.100 0.015 0.000 0.769 226 P CB 0.486 32.166 31.700 -0.034 0.000 0.807 227 S N -1.862 113.852 115.700 0.022 0.000 3.341 227 S HA 0.403 4.877 4.470 0.006 0.000 0.326 227 S C -1.088 173.516 174.600 0.006 0.000 1.178 227 S CA -0.711 57.490 58.200 0.002 0.000 1.002 227 S CB -0.265 62.919 63.200 -0.028 0.000 1.385 227 S HN -0.108 nan 8.310 nan 0.000 0.710 228 L N 2.222 123.421 121.223 -0.039 0.000 2.453 228 L HA 0.316 4.659 4.340 0.006 0.000 0.272 228 L C 0.155 177.082 176.870 0.095 0.000 1.182 228 L CA 0.141 54.973 54.840 -0.013 0.000 0.858 228 L CB 0.330 42.295 42.059 -0.158 0.000 1.120 228 L HN 0.511 nan 8.230 nan 0.000 0.474 229 K N 1.443 121.915 120.400 0.120 0.000 2.237 229 K HA 0.406 4.730 4.320 0.006 0.000 0.270 229 K C 0.832 177.560 176.600 0.212 0.000 1.015 229 K CA 0.653 57.027 56.287 0.144 0.000 0.949 229 K CB 1.021 33.590 32.500 0.115 0.000 0.976 229 K HN 0.816 nan 8.250 nan 0.000 0.472 230 G N 1.159 110.066 108.800 0.178 0.000 2.278 230 G HA2 -0.216 3.748 3.960 0.006 0.000 0.210 230 G HA3 -0.216 3.748 3.960 0.006 0.000 0.210 230 G C -0.752 174.128 174.900 -0.033 0.000 1.000 230 G CA -0.480 44.672 45.100 0.087 0.000 0.635 230 G HN 0.456 nan 8.290 nan 0.000 0.495 231 Y N 1.531 121.837 120.300 0.009 0.000 2.420 231 Y HA 0.573 5.123 4.550 -0.000 0.000 0.334 231 Y C 1.639 177.554 175.900 0.025 0.000 1.094 231 Y CA -0.463 57.647 58.100 0.017 0.000 1.126 231 Y CB 0.984 39.455 38.460 0.018 0.000 1.217 231 Y HN 0.201 nan 8.280 nan 0.000 0.462 232 E N 0.798 121.080 120.200 0.136 0.000 2.048 232 E HA -0.235 4.119 4.350 0.006 0.000 0.202 232 E C 1.878 178.529 176.600 0.085 0.000 1.021 232 E CA 2.336 58.789 56.400 0.088 0.000 0.825 232 E CB -0.400 29.341 29.700 0.068 0.000 0.756 232 E HN 0.551 nan 8.360 nan 0.000 0.454 233 V N 1.366 121.336 119.914 0.094 0.000 2.222 233 V HA -0.340 3.784 4.120 0.006 0.000 0.252 233 V C 2.405 178.526 176.094 0.046 0.000 1.060 233 V CA 2.570 64.906 62.300 0.059 0.000 1.027 233 V CB -1.435 30.420 31.823 0.054 0.000 0.644 233 V HN 0.293 nan 8.190 nan 0.000 0.448 234 T N -0.661 113.932 114.554 0.065 0.000 2.643 234 T HA -0.094 4.260 4.350 0.006 0.000 0.264 234 T C 0.807 175.536 174.700 0.048 0.000 1.045 234 T CA 1.448 63.577 62.100 0.049 0.000 1.155 234 T CB -0.412 68.499 68.868 0.070 0.000 0.863 234 T HN 0.566 nan 8.240 nan 0.000 0.420 239 K N 1.378 121.781 120.400 0.006 0.000 2.152 239 K HA -0.088 4.235 4.320 0.006 0.000 0.206 239 K C 1.765 178.443 176.600 0.129 0.000 1.048 239 K CA 1.385 57.783 56.287 0.184 0.000 0.933 239 K CB -0.004 32.590 32.500 0.157 0.000 0.721 239 K HN 0.243 nan 8.250 nan 0.000 0.447 240 A N 1.448 124.292 122.820 0.040 0.000 1.845 240 A HA -0.154 4.170 4.320 0.006 0.000 0.215 240 A C 2.122 179.757 177.584 0.085 0.000 1.195 240 A CA 1.525 53.593 52.037 0.052 0.000 0.616 240 A CB -0.753 18.247 19.000 0.000 0.000 0.832 240 A HN 0.318 nan 8.150 nan 0.000 0.443 241 L N -1.743 119.461 121.223 -0.031 0.000 2.042 241 L HA -0.216 4.128 4.340 0.006 0.000 0.210 241 L C 2.607 179.581 176.870 0.175 0.000 1.076 241 L CA 1.613 56.441 54.840 -0.020 0.000 0.749 241 L CB -0.685 41.245 42.059 -0.215 0.000 0.893 241 L HN 0.464 nan 8.230 nan 0.000 0.432 242 F N 0.168 120.204 119.950 0.143 0.000 2.046 242 F HA -0.300 4.229 4.527 0.004 0.000 0.297 242 F C 2.575 178.472 175.800 0.162 0.000 1.123 242 F CA 1.095 59.176 58.000 0.136 0.000 1.199 242 F CB -0.328 38.725 39.000 0.089 0.000 0.972 242 F HN 0.163 nan 8.300 nan 0.000 0.474 243 D N 0.098 120.713 120.400 0.360 0.000 2.123 243 D HA -0.224 4.420 4.640 0.006 0.000 0.196 243 D C 1.935 178.412 176.300 0.294 0.000 0.992 243 D CA 1.438 55.591 54.000 0.255 0.000 0.833 243 D CB -0.615 40.295 40.800 0.182 0.000 0.954 243 D HN 0.239 nan 8.370 nan 0.000 0.455 244 F N 1.760 121.825 119.950 0.191 0.000 2.091 244 F HA -0.216 4.315 4.527 0.006 0.000 0.299 244 F C 2.211 178.162 175.800 0.252 0.000 1.103 244 F CA 1.335 59.478 58.000 0.237 0.000 1.228 244 F CB -0.467 38.626 39.000 0.156 0.000 0.984 244 F HN -0.124 nan 8.300 nan 0.000 0.477 245 L N 0.230 121.657 121.223 0.340 0.000 2.046 245 L HA -0.231 4.113 4.340 0.006 0.000 0.208 245 L C 2.528 179.480 176.870 0.137 0.000 1.077 245 L CA 1.693 56.683 54.840 0.249 0.000 0.747 245 L CB -0.816 41.466 42.059 0.373 0.000 0.896 245 L HN 0.098 nan 8.230 nan 0.000 0.432 246 K N -0.760 119.735 120.400 0.158 0.000 2.113 246 K HA -0.252 4.071 4.320 0.006 0.000 0.208 246 K C 2.129 178.768 176.600 0.065 0.000 1.047 246 K CA 1.787 58.140 56.287 0.109 0.000 0.928 246 K CB -0.239 32.329 32.500 0.113 0.000 0.716 246 K HN 0.512 nan 8.250 nan 0.000 0.446 247 H N -0.596 118.426 119.070 -0.081 0.000 2.582 247 H HA 0.099 4.659 4.556 0.006 0.000 0.269 247 H C 1.871 177.046 175.328 -0.255 0.000 0.962 247 H CA 0.618 56.583 56.048 -0.138 0.000 1.230 247 H CB 0.252 29.946 29.762 -0.113 0.000 1.445 247 H HN 0.048 nan 8.280 nan 0.000 0.528 248 R N -0.125 119.840 120.500 -0.891 0.000 2.127 248 R HA 0.022 4.366 4.340 0.006 0.000 0.217 248 R C 0.396 176.170 176.300 -0.876 0.000 1.074 248 R CA 0.785 56.247 56.100 -1.063 0.000 0.991 248 R CB -0.006 29.552 30.300 -1.236 0.000 0.895 248 R HN 0.145 nan 8.270 nan 0.000 0.450 249 F N 0.937 120.665 119.950 -0.369 0.000 2.750 249 F HA 0.216 4.748 4.527 0.007 0.000 0.297 249 F C -0.230 175.426 175.800 -0.240 0.000 1.138 249 F CA -0.982 56.838 58.000 -0.299 0.000 1.346 249 F CB 0.165 39.026 39.000 -0.231 0.000 0.965 249 F HN -0.021 nan 8.300 nan 0.000 0.514 250 D N 0.534 120.853 120.400 -0.136 0.000 2.533 250 D HA 0.271 4.915 4.640 0.006 0.000 0.236 250 D C 1.308 177.559 176.300 -0.081 0.000 1.137 250 D CA 1.725 55.678 54.000 -0.079 0.000 0.867 250 D CB 0.664 41.416 40.800 -0.081 0.000 1.170 250 D HN 0.522 nan 8.370 nan 0.000 0.474 251 G N 3.675 112.452 108.800 -0.040 0.000 2.143 251 G HA2 -0.292 3.672 3.960 0.006 0.000 0.248 251 G HA3 -0.292 3.672 3.960 0.006 0.000 0.248 251 G C 0.490 175.369 174.900 -0.036 0.000 0.991 251 G CA 0.539 45.618 45.100 -0.034 0.000 0.689 251 G HN 0.842 nan 8.290 nan 0.000 0.522 252 R N -1.322 119.153 120.500 -0.042 0.000 2.472 252 R HA 0.602 4.946 4.340 0.006 0.000 0.368 252 R C -0.164 176.139 176.300 0.006 0.000 0.825 252 R CA -0.107 55.962 56.100 -0.052 0.000 1.025 252 R CB -0.251 29.844 30.300 -0.342 0.000 1.541 252 R HN 0.760 nan 8.270 nan 0.000 0.589 253 I N 0.160 120.756 120.570 0.045 0.000 2.918 253 I HA 0.563 4.737 4.170 0.006 0.000 0.301 253 I C -1.769 174.380 176.117 0.053 0.000 1.312 253 I CA -0.735 60.601 61.300 0.060 0.000 1.007 253 I CB 2.623 40.659 38.000 0.059 0.000 1.281 253 I HN 0.181 nan 8.210 nan 0.000 0.440 254 S N 6.867 122.596 115.700 0.048 0.000 2.594 254 S HA 0.630 5.104 4.470 0.006 0.000 0.296 254 S C -0.872 173.731 174.600 0.004 0.000 1.124 254 S CA -0.590 57.626 58.200 0.027 0.000 1.011 254 S CB 1.179 64.398 63.200 0.032 0.000 1.016 254 S HN 0.513 nan 8.310 nan 0.000 0.485 255 I N 4.273 124.828 120.570 -0.026 0.000 2.934 255 I HA 0.174 4.348 4.170 0.006 0.000 0.312 255 I C 0.908 176.946 176.117 -0.132 0.000 1.342 255 I CA -0.374 60.872 61.300 -0.090 0.000 0.946 255 I CB 0.761 38.695 38.000 -0.111 0.000 2.034 255 I HN 0.638 nan 8.210 nan 0.000 0.604 256 T N 2.055 116.558 114.554 -0.085 0.000 2.701 256 T HA 0.243 4.597 4.350 0.006 0.000 0.303 256 T C 0.156 174.791 174.700 -0.109 0.000 1.030 256 T CA 0.084 62.139 62.100 -0.076 0.000 1.010 256 T CB 1.137 69.985 68.868 -0.033 0.000 1.007 256 T HN 0.517 nan 8.240 nan 0.000 0.532 257 R N 0.852 121.305 120.500 -0.078 0.000 2.637 257 R HA 0.651 4.994 4.340 0.006 0.000 0.291 257 R C -1.845 174.439 176.300 -0.028 0.000 0.963 257 R CA -0.736 55.321 56.100 -0.072 0.000 0.901 257 R CB 1.569 31.828 30.300 -0.068 0.000 1.160 257 R HN 0.474 nan 8.270 nan 0.000 0.457 258 V N 3.974 123.882 119.914 -0.010 0.000 2.349 258 V HA 0.178 4.301 4.120 0.006 0.000 0.284 258 V C 0.864 176.968 176.094 0.017 0.000 1.014 258 V CA -0.391 61.915 62.300 0.009 0.000 0.826 258 V CB 1.240 33.075 31.823 0.021 0.000 1.009 258 V HN 1.086 nan 8.190 nan 0.000 0.431 259 T N 0.980 115.542 114.554 0.014 0.000 3.037 259 T HA 0.230 4.584 4.350 0.006 0.000 0.252 259 T C 0.954 175.666 174.700 0.020 0.000 1.073 259 T CA 0.585 62.696 62.100 0.018 0.000 1.091 259 T CB 0.313 69.188 68.868 0.013 0.000 0.935 259 T HN 0.714 nan 8.240 nan 0.000 0.488 260 A N 2.508 125.340 122.820 0.019 0.000 2.438 260 A HA 0.310 4.633 4.320 0.006 0.000 0.280 260 A C 0.208 177.807 177.584 0.025 0.000 1.160 260 A CA -0.408 51.642 52.037 0.020 0.000 0.821 260 A CB -0.568 18.444 19.000 0.020 0.000 1.101 260 A HN 0.330 nan 8.150 nan 0.000 0.515 261 D N 3.316 123.730 120.400 0.024 0.000 2.449 261 D HA -0.066 4.578 4.640 0.006 0.000 0.278 261 D C 1.411 177.728 176.300 0.028 0.000 1.417 261 D CA 0.311 54.327 54.000 0.026 0.000 1.192 261 D CB -0.244 40.569 40.800 0.022 0.000 1.129 261 D HN 0.564 nan 8.370 nan 0.000 0.539 262 I N 0.423 121.013 120.570 0.034 0.000 3.083 262 I HA -0.144 4.030 4.170 0.006 0.000 0.273 262 I C 1.458 177.597 176.117 0.036 0.000 1.297 262 I CA 0.518 61.841 61.300 0.039 0.000 1.452 262 I CB -0.472 37.555 38.000 0.045 0.000 1.078 262 I HN 0.206 nan 8.210 nan 0.000 0.484 263 S N 1.128 116.846 115.700 0.030 0.000 2.803 263 S HA 0.166 4.640 4.470 0.006 0.000 0.226 263 S C 1.016 175.629 174.600 0.020 0.000 0.962 263 S CA 0.042 58.256 58.200 0.024 0.000 0.968 263 S CB -0.733 62.479 63.200 0.020 0.000 0.786 263 S HN 0.641 nan 8.310 nan 0.000 0.527 264 L N 0.935 122.172 121.223 0.024 0.000 3.218 264 L HA 0.536 4.879 4.340 0.006 0.000 0.279 264 L C 0.890 177.776 176.870 0.026 0.000 1.287 264 L CA -0.387 54.465 54.840 0.021 0.000 1.024 264 L CB -0.052 42.018 42.059 0.018 0.000 1.409 264 L HN 0.373 nan 8.230 nan 0.000 0.580 265 A N 1.147 123.988 122.820 0.034 0.000 2.336 265 A HA 0.853 5.176 4.320 0.006 0.000 0.291 265 A C 0.011 177.617 177.584 0.038 0.000 1.266 265 A CA -0.148 51.915 52.037 0.043 0.000 0.891 265 A CB 0.963 20.001 19.000 0.064 0.000 1.366 265 A HN 0.371 nan 8.150 nan 0.000 0.507 287 S N 3.206 118.911 115.700 0.008 0.000 2.574 287 S HA 0.014 4.488 4.470 0.006 0.000 0.302 287 S C 1.669 176.273 174.600 0.007 0.000 1.270 287 S CA 0.014 58.218 58.200 0.006 0.000 1.040 287 S CB 0.031 63.234 63.200 0.004 0.000 0.767 287 S HN 0.712 nan 8.310 nan 0.000 0.494 288 L N 3.166 124.392 121.223 0.005 0.000 2.043 288 L HA -0.181 4.162 4.340 0.006 0.000 0.212 288 L C 3.061 179.932 176.870 0.003 0.000 1.075 288 L CA 1.858 56.701 54.840 0.005 0.000 0.752 288 L CB -1.280 40.781 42.059 0.003 0.000 0.891 288 L HN 0.961 nan 8.230 nan 0.000 0.432 289 A N -0.089 122.732 122.820 0.001 0.000 1.933 289 A HA -0.218 4.106 4.320 0.006 0.000 0.218 289 A C 2.161 179.746 177.584 0.002 0.000 1.175 289 A CA 1.709 53.746 52.037 -0.001 0.000 0.628 289 A CB -0.387 18.612 19.000 -0.002 0.000 0.814 289 A HN 0.506 nan 8.150 nan 0.000 0.444 290 E N -0.274 119.929 120.200 0.005 0.000 2.047 290 E HA -0.119 4.235 4.350 0.006 0.000 0.191 290 E C 2.031 178.639 176.600 0.013 0.000 0.987 290 E CA 1.290 57.695 56.400 0.009 0.000 0.799 290 E CB -0.382 29.323 29.700 0.009 0.000 0.752 290 E HN 0.408 nan 8.360 nan 0.000 0.449 291 V N 1.884 121.807 119.914 0.015 0.000 2.255 291 V HA -0.335 3.789 4.120 0.006 0.000 0.247 291 V C 2.395 178.503 176.094 0.023 0.000 1.051 291 V CA 2.072 64.385 62.300 0.022 0.000 1.018 291 V CB -0.773 31.062 31.823 0.021 0.000 0.641 291 V HN 0.270 nan 8.190 nan 0.000 0.445 292 Q N 0.157 119.964 119.800 0.011 0.000 2.045 292 Q HA -0.235 4.109 4.340 0.006 0.000 0.206 292 Q C 2.493 178.495 176.000 0.003 0.000 0.991 292 Q CA 2.256 58.059 55.803 0.000 0.000 0.851 292 Q CB -0.452 28.277 28.738 -0.014 0.000 0.911 292 Q HN 0.653 nan 8.270 nan 0.000 0.418 293 S N 0.833 116.536 115.700 0.005 0.000 2.374 293 S HA -0.196 4.278 4.470 0.006 0.000 0.227 293 S C 1.769 176.384 174.600 0.025 0.000 1.037 293 S CA 1.159 59.364 58.200 0.009 0.000 1.024 293 S CB -0.232 62.972 63.200 0.008 0.000 0.861 293 S HN 0.295 nan 8.310 nan 0.000 0.456 294 E N 0.882 121.102 120.200 0.032 0.000 2.072 294 E HA -0.076 4.278 4.350 0.006 0.000 0.191 294 E C 2.126 178.774 176.600 0.080 0.000 0.985 294 E CA 0.606 57.034 56.400 0.047 0.000 0.801 294 E CB -0.262 29.463 29.700 0.042 0.000 0.750 294 E HN 0.367 nan 8.360 nan 0.000 0.452 295 I N 1.474 122.098 120.570 0.091 0.000 2.069 295 I HA -0.297 3.877 4.170 0.006 0.000 0.237 295 I C 2.206 178.459 176.117 0.227 0.000 1.053 295 I CA 1.478 62.879 61.300 0.169 0.000 1.311 295 I CB -1.459 36.607 38.000 0.110 0.000 1.030 295 I HN 0.192 nan 8.210 nan 0.000 0.398 296 E N 0.313 120.563 120.200 0.084 0.000 2.114 296 E HA -0.289 4.065 4.350 0.006 0.000 0.199 296 E C 2.336 179.013 176.600 0.128 0.000 1.008 296 E CA 1.481 57.915 56.400 0.057 0.000 0.810 296 E CB -0.340 29.353 29.700 -0.012 0.000 0.739 296 E HN 0.396 nan 8.360 nan 0.000 0.456 297 R N 0.785 121.342 120.500 0.095 0.000 2.091 297 R HA -0.165 4.179 4.340 0.006 0.000 0.238 297 R C 2.341 178.701 176.300 0.099 0.000 1.136 297 R CA 1.345 57.492 56.100 0.079 0.000 0.959 297 R CB -0.181 30.150 30.300 0.052 0.000 0.856 297 R HN 0.181 nan 8.270 nan 0.000 0.437 298 I N -0.119 120.527 120.570 0.127 0.000 2.163 298 I HA -0.279 3.895 4.170 0.006 0.000 0.240 298 I C 1.990 178.165 176.117 0.097 0.000 1.081 298 I CA 1.228 62.583 61.300 0.092 0.000 1.353 298 I CB -0.441 37.608 38.000 0.081 0.000 1.054 298 I HN 0.099 nan 8.210 nan 0.000 0.407 299 F N 1.460 121.420 119.950 0.016 0.000 2.043 299 F HA -0.298 4.232 4.527 0.005 0.000 0.297 299 F C 2.589 178.393 175.800 0.007 0.000 1.118 299 F CA 1.976 59.985 58.000 0.015 0.000 1.202 299 F CB -0.589 38.420 39.000 0.015 0.000 0.965 299 F HN 0.021 nan 8.300 nan 0.000 0.482 300 E N 0.079 120.410 120.200 0.218 0.000 2.267 300 E HA -0.183 4.171 4.350 0.006 0.000 0.197 300 E C 2.189 178.830 176.600 0.068 0.000 0.998 300 E CA 0.693 57.161 56.400 0.114 0.000 0.830 300 E CB -0.391 29.359 29.700 0.083 0.000 0.751 300 E HN 0.391 nan 8.360 nan 0.000 0.491 301 L N -1.100 120.158 121.223 0.060 0.000 2.162 301 L HA 0.018 4.362 4.340 0.006 0.000 0.205 301 L C 2.046 178.932 176.870 0.026 0.000 1.086 301 L CA 0.879 55.742 54.840 0.038 0.000 0.778 301 L CB -0.163 41.916 42.059 0.033 0.000 0.928 301 L HN 0.158 nan 8.230 nan 0.000 0.446 302 A N -0.624 122.198 122.820 0.002 0.000 2.066 302 A HA -0.161 4.163 4.320 0.006 0.000 0.218 302 A C 2.224 179.783 177.584 -0.043 0.000 1.157 302 A CA 0.685 52.707 52.037 -0.025 0.000 0.670 302 A CB -0.422 18.526 19.000 -0.088 0.000 0.804 302 A HN 0.283 nan 8.150 nan 0.000 0.453 303 R N 0.552 121.040 120.500 -0.021 0.000 2.134 303 R HA -0.222 4.122 4.340 0.006 0.000 0.248 303 R C 2.378 178.638 176.300 -0.066 0.000 1.143 303 R CA 2.172 58.250 56.100 -0.037 0.000 0.957 303 R CB -0.365 29.937 30.300 0.003 0.000 0.867 303 R HN 0.685 nan 8.270 nan 0.000 0.441 304 S N 0.162 115.848 115.700 -0.024 0.000 2.547 304 S HA -0.035 4.439 4.470 0.006 0.000 0.235 304 S C 1.078 175.663 174.600 -0.026 0.000 0.980 304 S CA 0.772 58.966 58.200 -0.010 0.000 0.941 304 S CB -0.194 63.032 63.200 0.042 0.000 0.763 304 S HN 0.478 nan 8.310 nan 0.000 0.532 305 L N -0.698 120.482 121.223 -0.072 0.000 3.898 305 L HA -0.187 4.157 4.340 0.006 0.000 0.407 305 L C 0.031 176.956 176.870 0.092 0.000 1.207 305 L CA 0.294 55.048 54.840 -0.142 0.000 0.931 305 L CB -2.001 39.783 42.059 -0.458 0.000 2.014 305 L HN 0.533 nan 8.230 nan 0.000 0.858 306 Q N -0.051 119.877 119.800 0.214 0.000 2.235 306 Q HA 0.568 4.912 4.340 0.006 0.000 0.256 306 Q C 0.026 176.241 176.000 0.358 0.000 0.951 306 Q CA -1.018 55.044 55.803 0.431 0.000 0.890 306 Q CB 1.880 30.791 28.738 0.288 0.000 1.279 306 Q HN 0.191 nan 8.270 nan 0.000 0.444 307 L N 2.071 123.562 121.223 0.446 0.000 2.628 307 L HA -0.020 4.324 4.340 0.006 0.000 0.274 307 L C -0.642 176.304 176.870 0.126 0.000 1.209 307 L CA 0.128 55.115 54.840 0.245 0.000 0.930 307 L CB -0.001 42.103 42.059 0.074 0.000 1.183 307 L HN 0.274 nan 8.230 nan 0.000 0.492 308 V N 5.400 125.373 119.914 0.097 0.000 2.357 308 V HA 0.402 4.525 4.120 0.006 0.000 0.284 308 V C 0.037 176.152 176.094 0.035 0.000 1.018 308 V CA -0.572 61.760 62.300 0.052 0.000 0.841 308 V CB 1.789 33.632 31.823 0.032 0.000 0.991 308 V HN 0.392 nan 8.190 nan 0.000 0.437 309 V N 6.625 126.561 119.914 0.035 0.000 2.555 309 V HA 0.562 4.686 4.120 0.006 0.000 0.302 309 V C -0.251 175.856 176.094 0.022 0.000 1.038 309 V CA -0.535 61.802 62.300 0.062 0.000 0.887 309 V CB 1.956 33.852 31.823 0.121 0.000 0.991 309 V HN 0.645 nan 8.190 nan 0.000 0.434 310 L N 2.968 124.223 121.223 0.053 0.000 2.342 310 L HA 0.620 4.964 4.340 0.006 0.000 0.271 310 L C -0.584 176.314 176.870 0.047 0.000 1.008 310 L CA -0.589 54.260 54.840 0.014 0.000 0.818 310 L CB 2.036 44.114 42.059 0.032 0.000 1.296 310 L HN 0.527 nan 8.230 nan 0.000 0.427 311 D N 2.258 122.632 120.400 -0.043 0.000 2.590 311 D HA 0.310 4.954 4.640 0.006 0.000 0.280 311 D C -0.141 176.197 176.300 0.063 0.000 1.197 311 D CA -0.338 53.672 54.000 0.016 0.000 0.967 311 D CB 1.028 41.704 40.800 -0.206 0.000 0.987 311 D HN 0.532 nan 8.370 nan 0.000 0.508 312 A N 2.954 125.832 122.820 0.098 0.000 2.545 312 A HA 0.133 4.457 4.320 0.006 0.000 0.297 312 A C 1.247 178.879 177.584 0.079 0.000 1.340 312 A CA -0.283 51.798 52.037 0.074 0.000 1.016 312 A CB 0.044 19.087 19.000 0.071 0.000 1.122 312 A HN 0.397 nan 8.150 nan 0.000 0.537 313 D N 1.740 122.178 120.400 0.064 0.000 2.230 313 D HA -0.240 4.403 4.640 0.006 0.000 0.189 313 D C 2.246 178.585 176.300 0.065 0.000 1.006 313 D CA 2.973 57.011 54.000 0.063 0.000 0.853 313 D CB -0.112 40.714 40.800 0.044 0.000 0.959 313 D HN 0.671 nan 8.370 nan 0.000 0.449 314 T N -1.406 113.180 114.554 0.054 0.000 2.995 314 T HA -0.024 4.330 4.350 0.006 0.000 0.269 314 T C 0.962 175.695 174.700 0.055 0.000 1.091 314 T CA 0.120 62.250 62.100 0.050 0.000 1.128 314 T CB -0.052 68.840 68.868 0.039 0.000 0.891 314 T HN -0.005 nan 8.240 nan 0.000 0.492 315 I N 3.362 123.969 120.570 0.061 0.000 2.436 315 I HA 0.281 4.455 4.170 0.006 0.000 0.289 315 I C 0.401 176.562 176.117 0.073 0.000 1.083 315 I CA -0.367 60.971 61.300 0.064 0.000 1.372 315 I CB 0.021 38.058 38.000 0.061 0.000 1.408 315 I HN 0.221 nan 8.210 nan 0.000 0.516 316 N N 4.293 123.041 118.700 0.080 0.000 2.167 316 N HA 0.052 4.796 4.740 0.006 0.000 0.234 316 N C -0.474 175.101 175.510 0.108 0.000 1.312 316 N CA 0.023 53.123 53.050 0.082 0.000 0.861 316 N CB 0.808 39.339 38.487 0.073 0.000 1.217 316 N HN 0.589 nan 8.380 nan 0.000 0.504 317 H N -0.259 118.805 119.070 -0.011 0.000 3.123 317 H HA 0.223 4.785 4.556 0.010 0.000 0.346 317 H C -2.288 172.986 175.328 -0.091 0.000 1.138 317 H CA -0.838 55.182 56.048 -0.046 0.000 1.273 317 H CB 2.465 32.203 29.762 -0.039 0.000 1.926 317 H HN -0.245 nan 8.280 nan 0.000 0.524 318 P HA -0.134 nan 4.420 nan 0.000 0.216 318 P C 1.239 178.564 177.300 0.041 0.000 1.150 318 P CA 2.294 65.343 63.100 -0.086 0.000 0.843 318 P CB 0.093 31.529 31.700 -0.439 0.000 0.787 319 A N 0.032 122.972 122.820 0.199 0.000 1.948 319 A HA -0.297 4.027 4.320 0.006 0.000 0.220 319 A C 1.989 179.554 177.584 -0.032 0.000 1.177 319 A CA 1.722 53.751 52.037 -0.012 0.000 0.636 319 A CB -1.372 17.487 19.000 -0.234 0.000 0.815 319 A HN 0.322 nan 8.150 nan 0.000 0.449 320 Q N -1.001 118.794 119.800 -0.008 0.000 2.515 320 Q HA 0.195 4.539 4.340 0.006 0.000 0.212 320 Q C 0.753 176.757 176.000 0.007 0.000 0.970 320 Q CA 0.436 56.236 55.803 -0.006 0.000 0.941 320 Q CB -0.085 28.659 28.738 0.010 0.000 0.998 320 Q HN 0.676 nan 8.270 nan 0.000 0.518 321 L N -0.357 120.869 121.223 0.005 0.000 3.086 321 L HA 0.161 4.505 4.340 0.006 0.000 0.274 321 L C 1.399 178.274 176.870 0.009 0.000 1.184 321 L CA -0.087 54.759 54.840 0.010 0.000 1.002 321 L CB 0.313 42.377 42.059 0.008 0.000 1.383 321 L HN 0.219 nan 8.230 nan 0.000 0.582 322 I N -2.320 118.249 120.570 -0.002 0.000 2.830 322 I HA -0.097 4.077 4.170 0.006 0.000 0.263 322 I C 1.543 177.668 176.117 0.014 0.000 1.230 322 I CA 1.486 62.787 61.300 0.001 0.000 1.480 322 I CB -0.299 37.693 38.000 -0.014 0.000 1.095 322 I HN 0.013 nan 8.210 nan 0.000 0.455 323 K N 1.178 121.587 120.400 0.016 0.000 2.373 323 K HA 0.199 4.523 4.320 0.006 0.000 0.202 323 K C 0.589 177.213 176.600 0.041 0.000 1.025 323 K CA 0.370 56.671 56.287 0.024 0.000 1.115 323 K CB 0.226 32.735 32.500 0.015 0.000 0.858 323 K HN 0.546 nan 8.250 nan 0.000 0.525 324 T N -1.190 113.393 114.554 0.048 0.000 2.913 324 T HA 0.066 4.419 4.350 0.006 0.000 0.287 324 T C 1.100 175.857 174.700 0.095 0.000 1.008 324 T CA -0.652 61.489 62.100 0.068 0.000 1.067 324 T CB 1.589 70.496 68.868 0.064 0.000 0.996 324 T HN 0.052 nan 8.240 nan 0.000 0.513 325 S N 2.011 117.788 115.700 0.128 0.000 2.710 325 S HA 0.148 4.622 4.470 0.006 0.000 0.224 325 S C 1.385 176.107 174.600 0.203 0.000 0.948 325 S CA -0.422 57.887 58.200 0.182 0.000 0.949 325 S CB -0.767 62.565 63.200 0.220 0.000 0.778 325 S HN 0.693 nan 8.310 nan 0.000 0.498 326 L N 0.271 121.571 121.223 0.128 0.000 2.416 326 L HA 0.332 4.676 4.340 0.006 0.000 0.216 326 L C 1.609 178.488 176.870 0.015 0.000 1.098 326 L CA 0.309 55.179 54.840 0.050 0.000 0.840 326 L CB -0.811 41.273 42.059 0.041 0.000 0.981 326 L HN 0.482 nan 8.230 nan 0.000 0.462 327 A N 0.541 123.410 122.820 0.082 0.000 2.560 327 A HA -0.152 4.172 4.320 0.006 0.000 0.299 327 A C -1.921 175.669 177.584 0.010 0.000 1.484 327 A CA 0.002 52.113 52.037 0.124 0.000 0.749 327 A CB -2.040 17.136 19.000 0.293 0.000 1.072 327 A HN 0.274 nan 8.150 nan 0.000 0.426 328 P HA 0.316 nan 4.420 nan 0.000 0.272 328 P C -0.005 177.265 177.300 -0.050 0.000 1.240 328 P CA -0.026 63.050 63.100 -0.039 0.000 0.791 328 P CB 0.638 32.332 31.700 -0.010 0.000 0.978 329 I N 2.299 122.826 120.570 -0.073 0.000 2.313 329 I HA 0.241 4.415 4.170 0.006 0.000 0.286 329 I C 0.720 176.821 176.117 -0.027 0.000 1.091 329 I CA -0.660 60.603 61.300 -0.062 0.000 1.216 329 I CB -0.070 37.871 38.000 -0.099 0.000 1.434 329 I HN 0.140 nan 8.210 nan 0.000 0.487 330 I N 6.209 126.772 120.570 -0.013 0.000 2.517 330 I HA 0.087 4.261 4.170 0.006 0.000 0.285 330 I C -0.015 176.140 176.117 0.064 0.000 1.106 330 I CA -0.064 61.246 61.300 0.016 0.000 1.402 330 I CB 0.868 38.850 38.000 -0.031 0.000 1.399 330 I HN 0.169 nan 8.210 nan 0.000 0.535 331 V N 6.687 126.641 119.914 0.065 0.000 2.417 331 V HA 0.173 4.296 4.120 0.006 0.000 0.291 331 V C 0.068 176.234 176.094 0.121 0.000 1.024 331 V CA -0.611 61.705 62.300 0.027 0.000 0.861 331 V CB 1.404 33.187 31.823 -0.066 0.000 0.985 331 V HN 0.638 nan 8.190 nan 0.000 0.436 332 H N 4.461 123.488 119.070 -0.072 0.000 2.820 332 H HA 0.406 4.966 4.556 0.008 0.000 0.278 332 H C -0.694 174.492 175.328 -0.236 0.000 1.142 332 H CA -0.734 55.178 56.048 -0.227 0.000 1.346 332 H CB 1.209 30.450 29.762 -0.869 0.000 1.438 332 H HN 0.484 nan 8.280 nan 0.000 0.473 333 V N 7.332 127.222 119.914 -0.041 0.000 2.326 333 V HA 0.021 4.145 4.120 0.006 0.000 0.249 333 V C 0.466 176.393 176.094 -0.278 0.000 1.114 333 V CA 0.054 62.248 62.300 -0.176 0.000 1.028 333 V CB -0.014 31.735 31.823 -0.124 0.000 1.170 333 V HN 0.646 nan 8.190 nan 0.000 0.494 334 K N 3.525 123.589 120.400 -0.560 0.000 2.172 334 K HA 0.593 4.917 4.320 0.006 0.000 0.276 334 K C -0.791 175.625 176.600 -0.307 0.000 1.013 334 K CA -0.438 55.469 56.287 -0.634 0.000 0.913 334 K CB 1.949 33.863 32.500 -0.977 0.000 1.055 334 K HN 0.416 nan 8.250 nan 0.000 0.461 335 V N 3.356 123.150 119.914 -0.200 0.000 2.612 335 V HA 0.088 4.212 4.120 0.006 0.000 0.301 335 V C 1.315 177.338 176.094 -0.118 0.000 1.046 335 V CA 0.343 62.564 62.300 -0.130 0.000 0.946 335 V CB 1.594 33.368 31.823 -0.082 0.000 1.003 335 V HN 1.147 nan 8.190 nan 0.000 0.459 336 S N 4.843 120.486 115.700 -0.095 0.000 2.548 336 S HA -0.128 4.345 4.470 0.006 0.000 0.252 336 S C 0.898 175.461 174.600 -0.061 0.000 1.076 336 S CA 1.634 59.788 58.200 -0.077 0.000 1.395 336 S CB -0.592 62.573 63.200 -0.060 0.000 1.230 336 S HN 1.756 nan 8.310 nan 0.000 0.418 337 S N 0.421 116.094 115.700 -0.045 0.000 2.568 337 S HA 0.639 5.113 4.470 0.006 0.000 0.302 337 S C -2.515 172.068 174.600 -0.027 0.000 1.082 337 S CA -1.461 56.719 58.200 -0.033 0.000 1.009 337 S CB 1.547 64.731 63.200 -0.026 0.000 1.069 337 S HN 0.242 nan 8.310 nan 0.000 0.500 338 P HA -0.046 nan 4.420 nan 0.000 0.226 338 P C 1.091 178.384 177.300 -0.013 0.000 1.146 338 P CA 0.932 64.023 63.100 -0.015 0.000 0.773 338 P CB 0.153 31.847 31.700 -0.009 0.000 0.772 339 K N -0.437 119.954 120.400 -0.014 0.000 2.021 339 K HA -0.055 4.269 4.320 0.006 0.000 0.205 339 K C 1.799 178.391 176.600 -0.013 0.000 1.047 339 K CA 1.097 57.377 56.287 -0.012 0.000 0.943 339 K CB -0.471 32.022 32.500 -0.012 0.000 0.725 339 K HN -0.082 nan 8.250 nan 0.000 0.439 340 V N 2.044 121.947 119.914 -0.017 0.000 2.295 340 V HA -0.266 3.858 4.120 0.006 0.000 0.246 340 V C 2.344 178.428 176.094 -0.017 0.000 1.049 340 V CA 1.472 63.760 62.300 -0.019 0.000 1.024 340 V CB -0.470 31.337 31.823 -0.027 0.000 0.648 340 V HN 0.318 nan 8.190 nan 0.000 0.447 341 L N 0.155 121.366 121.223 -0.019 0.000 1.971 341 L HA -0.272 4.072 4.340 0.006 0.000 0.215 341 L C 2.574 179.440 176.870 -0.007 0.000 1.072 341 L CA 2.616 57.447 54.840 -0.016 0.000 0.758 341 L CB -0.941 41.107 42.059 -0.018 0.000 0.889 341 L HN 0.442 nan 8.230 nan 0.000 0.433 342 Q N -1.189 118.607 119.800 -0.006 0.000 2.077 342 Q HA -0.270 4.074 4.340 0.006 0.000 0.206 342 Q C 2.359 178.361 176.000 0.003 0.000 0.989 342 Q CA 1.869 57.672 55.803 -0.001 0.000 0.853 342 Q CB -0.164 28.573 28.738 -0.002 0.000 0.907 342 Q HN 0.341 nan 8.270 nan 0.000 0.418 343 R N 0.133 120.633 120.500 -0.001 0.000 2.105 343 R HA -0.116 4.228 4.340 0.006 0.000 0.239 343 R C 2.342 178.644 176.300 0.005 0.000 1.135 343 R CA 1.131 57.232 56.100 0.001 0.000 0.967 343 R CB -0.791 29.508 30.300 -0.003 0.000 0.861 343 R HN 0.392 nan 8.270 nan 0.000 0.442 344 L N 0.085 121.310 121.223 0.003 0.000 2.042 344 L HA -0.187 4.157 4.340 0.006 0.000 0.210 344 L C 2.426 179.308 176.870 0.019 0.000 1.076 344 L CA 1.292 56.136 54.840 0.007 0.000 0.749 344 L CB -0.368 41.692 42.059 0.001 0.000 0.893 344 L HN 0.123 nan 8.230 nan 0.000 0.432 345 I N -0.653 119.931 120.570 0.023 0.000 2.202 345 I HA -0.272 3.902 4.170 0.006 0.000 0.242 345 I C 2.544 178.685 176.117 0.040 0.000 1.091 345 I CA 1.188 62.512 61.300 0.041 0.000 1.368 345 I CB -0.323 37.700 38.000 0.039 0.000 1.058 345 I HN 0.218 nan 8.210 nan 0.000 0.410 346 K N 0.810 121.226 120.400 0.026 0.000 2.063 346 K HA -0.157 4.167 4.320 0.006 0.000 0.208 346 K C 1.983 178.595 176.600 0.020 0.000 1.048 346 K CA 1.868 58.168 56.287 0.021 0.000 0.928 346 K CB -0.593 31.914 32.500 0.012 0.000 0.713 346 K HN 0.402 nan 8.250 nan 0.000 0.442 347 S N 1.008 116.719 115.700 0.017 0.000 2.641 347 S HA -0.012 4.461 4.470 0.006 0.000 0.239 347 S C 1.327 175.940 174.600 0.021 0.000 0.972 347 S CA 0.517 58.727 58.200 0.015 0.000 0.954 347 S CB -0.070 63.136 63.200 0.011 0.000 0.767 347 S HN 0.147 nan 8.310 nan 0.000 0.539 348 R N 0.783 121.301 120.500 0.029 0.000 2.404 348 R HA 0.397 4.741 4.340 0.006 0.000 0.237 348 R C 1.289 177.609 176.300 0.034 0.000 0.907 348 R CA 0.527 56.649 56.100 0.036 0.000 1.063 348 R CB -0.416 29.917 30.300 0.055 0.000 1.134 348 R HN 0.562 nan 8.270 nan 0.000 0.529 349 G N 1.215 110.032 108.800 0.028 0.000 2.707 349 G HA2 -0.256 3.708 3.960 0.006 0.000 0.686 349 G HA3 -0.256 3.708 3.960 0.006 0.000 0.686 349 G C 0.346 175.260 174.900 0.023 0.000 1.315 349 G CA -0.081 45.032 45.100 0.021 0.000 0.832 349 G HN 0.092 nan 8.290 nan 0.000 0.573 350 K N -0.008 120.398 120.400 0.010 0.000 2.160 350 K HA -0.182 4.141 4.320 0.006 0.000 0.206 350 K C 2.961 179.558 176.600 -0.005 0.000 1.047 350 K CA 2.440 58.724 56.287 -0.004 0.000 0.930 350 K CB -0.313 32.179 32.500 -0.014 0.000 0.720 350 K HN 0.859 nan 8.250 nan 0.000 0.450 351 S N 0.203 115.913 115.700 0.018 0.000 2.402 351 S HA -0.188 4.286 4.470 0.006 0.000 0.233 351 S C 1.705 176.375 174.600 0.116 0.000 1.030 351 S CA 1.009 59.234 58.200 0.042 0.000 1.003 351 S CB -0.103 63.122 63.200 0.040 0.000 0.813 351 S HN 0.311 nan 8.310 nan 0.000 0.477 352 Q N 0.409 120.281 119.800 0.120 0.000 2.394 352 Q HA 0.315 4.659 4.340 0.006 0.000 0.218 352 Q C 2.241 178.334 176.000 0.156 0.000 0.907 352 Q CA 0.765 56.694 55.803 0.211 0.000 0.919 352 Q CB -0.395 28.443 28.738 0.166 0.000 1.051 352 Q HN 0.573 nan 8.270 nan 0.000 0.538 353 S N 1.397 117.136 115.700 0.065 0.000 2.453 353 S HA -0.054 4.420 4.470 0.006 0.000 0.231 353 S C 1.768 176.360 174.600 -0.014 0.000 1.005 353 S CA 0.706 58.924 58.200 0.030 0.000 0.949 353 S CB 0.068 63.275 63.200 0.012 0.000 0.774 353 S HN 0.282 nan 8.310 nan 0.000 0.510 354 K N 0.844 121.193 120.400 -0.085 0.000 2.147 354 K HA -0.116 4.207 4.320 0.006 0.000 0.205 354 K C 0.461 176.891 176.600 -0.283 0.000 1.049 354 K CA 1.146 57.293 56.287 -0.232 0.000 0.936 354 K CB -0.013 32.255 32.500 -0.387 0.000 0.722 354 K HN 0.403 nan 8.250 nan 0.000 0.446 355 H N 0.125 119.256 119.070 0.101 0.000 2.481 355 H HA 0.031 4.592 4.556 0.009 0.000 0.273 355 H C 0.991 176.322 175.328 0.006 0.000 1.145 355 H CA -0.181 55.922 56.048 0.092 0.000 0.964 355 H CB 0.694 30.620 29.762 0.274 0.000 1.722 355 H HN 0.148 nan 8.280 nan 0.000 0.573 356 L N 1.526 122.795 121.223 0.077 0.000 2.005 356 L HA -0.161 4.183 4.340 0.006 0.000 0.207 356 L C 1.357 178.227 176.870 0.001 0.000 1.072 356 L CA 1.754 56.613 54.840 0.032 0.000 0.744 356 L CB -0.378 41.694 42.059 0.021 0.000 0.895 356 L HN 0.134 nan 8.230 nan 0.000 0.433 357 N N 0.588 119.293 118.700 0.009 0.000 2.011 357 N HA -0.249 4.494 4.740 0.006 0.000 0.199 357 N C 1.914 177.412 175.510 -0.021 0.000 1.047 357 N CA 2.597 55.647 53.050 -0.001 0.000 0.863 357 N CB -1.601 36.892 38.487 0.009 0.000 1.056 357 N HN 0.443 nan 8.380 nan 0.000 0.427 358 V N -1.296 118.603 119.914 -0.025 0.000 2.277 358 V HA -0.366 3.757 4.120 0.006 0.000 0.253 358 V C 2.021 178.045 176.094 -0.116 0.000 1.067 358 V CA 2.092 64.353 62.300 -0.065 0.000 1.047 358 V CB -1.204 30.567 31.823 -0.088 0.000 0.649 358 V HN 0.334 nan 8.190 nan 0.000 0.447 359 Q N -0.082 119.616 119.800 -0.170 0.000 2.119 359 Q HA -0.021 4.323 4.340 0.006 0.000 0.201 359 Q C 2.386 178.337 176.000 -0.081 0.000 0.972 359 Q CA 1.927 57.623 55.803 -0.178 0.000 0.847 359 Q CB -0.258 28.360 28.738 -0.200 0.000 0.903 359 Q HN 0.661 nan 8.270 nan 0.000 0.433 360 L N -0.088 121.104 121.223 -0.051 0.000 2.056 360 L HA -0.150 4.194 4.340 0.006 0.000 0.207 360 L C 2.326 179.187 176.870 -0.016 0.000 1.078 360 L CA 0.688 55.513 54.840 -0.025 0.000 0.749 360 L CB -0.431 41.619 42.059 -0.015 0.000 0.901 360 L HN 0.108 nan 8.230 nan 0.000 0.433 361 V N 0.188 120.092 119.914 -0.017 0.000 2.392 361 V HA -0.302 3.821 4.120 0.006 0.000 0.249 361 V C 2.773 178.869 176.094 0.004 0.000 1.059 361 V CA 1.765 64.063 62.300 -0.003 0.000 1.051 361 V CB -1.174 30.647 31.823 -0.004 0.000 0.658 361 V HN 0.477 nan 8.190 nan 0.000 0.455 362 A N 0.159 122.972 122.820 -0.012 0.000 1.902 362 A HA -0.068 4.255 4.320 0.006 0.000 0.217 362 A C 2.425 180.015 177.584 0.011 0.000 1.181 362 A CA 2.155 54.192 52.037 0.000 0.000 0.623 362 A CB -0.738 18.244 19.000 -0.031 0.000 0.818 362 A HN 0.580 nan 8.150 nan 0.000 0.443 363 A N -0.158 122.665 122.820 0.004 0.000 1.872 363 A HA -0.119 4.205 4.320 0.006 0.000 0.214 363 A C 1.812 179.410 177.584 0.024 0.000 1.187 363 A CA 1.931 53.980 52.037 0.020 0.000 0.614 363 A CB -0.720 18.287 19.000 0.012 0.000 0.826 363 A HN 0.543 nan 8.150 nan 0.000 0.442 364 D N -0.616 119.794 120.400 0.017 0.000 2.221 364 D HA -0.187 4.457 4.640 0.006 0.000 0.204 364 D C 1.874 178.191 176.300 0.029 0.000 0.982 364 D CA 1.631 55.643 54.000 0.021 0.000 0.857 364 D CB -0.065 40.744 40.800 0.016 0.000 0.934 364 D HN 0.495 nan 8.370 nan 0.000 0.475 365 K N -0.392 120.029 120.400 0.035 0.000 2.025 365 K HA -0.038 4.286 4.320 0.006 0.000 0.207 365 K C 2.116 178.721 176.600 0.008 0.000 1.049 365 K CA 0.829 57.151 56.287 0.059 0.000 0.933 365 K CB -0.111 32.452 32.500 0.106 0.000 0.714 365 K HN 0.189 nan 8.250 nan 0.000 0.438 366 L N 0.367 121.561 121.223 -0.048 0.000 2.353 366 L HA -0.138 4.205 4.340 0.006 0.000 0.220 366 L C 2.334 179.185 176.870 -0.031 0.000 1.133 366 L CA 0.804 55.564 54.840 -0.132 0.000 0.798 366 L CB -0.349 41.605 42.059 -0.175 0.000 0.922 366 L HN 0.284 nan 8.230 nan 0.000 0.445 367 A N -0.295 122.541 122.820 0.027 0.000 1.898 367 A HA -0.170 4.154 4.320 0.006 0.000 0.214 367 A C 2.071 179.687 177.584 0.053 0.000 1.183 367 A CA 0.854 52.922 52.037 0.051 0.000 0.622 367 A CB -0.270 18.753 19.000 0.037 0.000 0.824 367 A HN 0.456 nan 8.150 nan 0.000 0.444 368 Q N -0.877 118.952 119.800 0.049 0.000 2.515 368 Q HA 0.050 4.394 4.340 0.006 0.000 0.214 368 Q C -0.277 175.766 176.000 0.072 0.000 0.971 368 Q CA -0.222 55.615 55.803 0.057 0.000 0.952 368 Q CB -0.372 28.402 28.738 0.059 0.000 0.999 368 Q HN 0.573 nan 8.270 nan 0.000 0.524 369 C N 2.465 121.818 119.300 0.087 0.000 2.347 369 C HA 0.327 4.791 4.460 0.006 0.000 0.353 369 C C -1.905 173.181 174.990 0.159 0.000 1.273 369 C CA -1.876 57.206 59.018 0.106 0.000 1.861 369 C CB 0.048 27.833 27.740 0.075 0.000 2.420 369 C HN 0.282 nan 8.230 nan 0.000 0.542 370 P HA 0.045 nan 4.420 nan 0.000 0.264 370 P C -1.543 175.858 177.300 0.168 0.000 1.183 370 P CA -0.526 62.632 63.100 0.095 0.000 0.763 370 P CB 0.202 31.932 31.700 0.049 0.000 0.807 371 P HA -0.122 nan 4.420 nan 0.000 0.228 371 P C 0.101 177.532 177.300 0.218 0.000 1.151 371 P CA 1.190 64.436 63.100 0.245 0.000 0.770 371 P CB 0.432 32.210 31.700 0.131 0.000 0.786 375 D N 0.390 120.841 120.400 0.085 0.000 2.327 375 D HA 0.287 4.931 4.640 0.006 0.000 0.205 375 D C -0.361 175.805 176.300 -0.224 0.000 0.989 375 D CA 1.041 55.024 54.000 -0.028 0.000 0.873 375 D CB 0.801 41.577 40.800 -0.039 0.000 0.955 375 D HN 0.099 nan 8.370 nan 0.000 0.515 376 V N 0.877 120.657 119.914 -0.223 0.000 2.891 376 V HA 0.348 4.471 4.120 0.006 0.000 0.304 376 V C -1.144 174.824 176.094 -0.210 0.000 1.171 376 V CA -0.769 61.310 62.300 -0.369 0.000 0.943 376 V CB 2.838 34.215 31.823 -0.742 0.000 1.037 376 V HN -0.104 nan 8.190 nan 0.000 0.427 377 I N 4.812 125.268 120.570 -0.190 0.000 2.410 377 I HA 0.425 4.599 4.170 0.006 0.000 0.286 377 I C -0.656 175.354 176.117 -0.177 0.000 1.009 377 I CA -0.457 60.715 61.300 -0.213 0.000 1.111 377 I CB 1.805 39.682 38.000 -0.205 0.000 1.262 377 I HN 0.398 nan 8.210 nan 0.000 0.443 378 L N 6.174 127.254 121.223 -0.238 0.000 2.328 378 L HA 0.314 4.658 4.340 0.006 0.000 0.280 378 L C -0.627 176.141 176.870 -0.171 0.000 1.111 378 L CA -0.172 54.581 54.840 -0.145 0.000 0.909 378 L CB -0.258 41.689 42.059 -0.186 0.000 1.277 378 L HN 0.489 nan 8.230 nan 0.000 0.433 379 D N 3.455 123.791 120.400 -0.106 0.000 2.392 379 D HA 0.248 4.892 4.640 0.006 0.000 0.228 379 D C 0.455 176.707 176.300 -0.079 0.000 1.074 379 D CA -0.142 53.782 54.000 -0.128 0.000 0.838 379 D CB 2.436 43.169 40.800 -0.112 0.000 1.067 379 D HN 0.559 nan 8.370 nan 0.000 0.511 380 E N 0.748 120.898 120.200 -0.083 0.000 2.652 380 E HA 0.003 4.357 4.350 0.006 0.000 0.197 380 E C 0.102 176.664 176.600 -0.063 0.000 0.936 380 E CA -0.273 56.087 56.400 -0.066 0.000 1.638 380 E CB 0.678 30.345 29.700 -0.054 0.000 1.884 380 E HN 0.153 nan 8.360 nan 0.000 1.005 381 N N 0.212 118.871 118.700 -0.068 0.000 2.949 381 N HA -0.122 4.621 4.740 0.006 0.000 0.192 381 N C -0.783 174.696 175.510 -0.052 0.000 0.979 381 N CA 1.225 54.241 53.050 -0.057 0.000 1.027 381 N CB -0.449 38.010 38.487 -0.047 0.000 0.992 381 N HN 0.187 nan 8.380 nan 0.000 0.567 382 Q N -0.075 119.691 119.800 -0.056 0.000 2.268 382 Q HA 0.372 4.716 4.340 0.006 0.000 0.266 382 Q C 0.665 176.625 176.000 -0.066 0.000 1.006 382 Q CA -0.468 55.304 55.803 -0.052 0.000 0.824 382 Q CB 2.196 30.909 28.738 -0.042 0.000 1.306 382 Q HN 0.047 nan 8.270 nan 0.000 0.424 383 L N 2.138 123.319 121.223 -0.070 0.000 2.013 383 L HA -0.272 4.072 4.340 0.006 0.000 0.212 383 L C 2.487 179.285 176.870 -0.120 0.000 1.073 383 L CA 1.760 56.543 54.840 -0.095 0.000 0.753 383 L CB -0.091 41.921 42.059 -0.078 0.000 0.890 383 L HN 0.776 nan 8.230 nan 0.000 0.432 384 E N -0.245 119.906 120.200 -0.081 0.000 2.171 384 E HA -0.273 4.081 4.350 0.006 0.000 0.197 384 E C 1.304 177.850 176.600 -0.090 0.000 0.997 384 E CA 1.900 58.255 56.400 -0.075 0.000 0.810 384 E CB -0.510 29.177 29.700 -0.021 0.000 0.738 384 E HN 0.529 nan 8.360 nan 0.000 0.467 385 D N 1.725 122.082 120.400 -0.072 0.000 2.106 385 D HA 0.044 4.688 4.640 0.006 0.000 0.203 385 D C 2.098 178.364 176.300 -0.057 0.000 0.977 385 D CA 2.192 56.160 54.000 -0.054 0.000 0.844 385 D CB -0.621 40.152 40.800 -0.045 0.000 1.002 385 D HN 0.311 nan 8.370 nan 0.000 0.461 386 A N 0.320 123.097 122.820 -0.071 0.000 1.958 386 A HA -0.275 4.048 4.320 0.006 0.000 0.221 386 A C 2.439 179.934 177.584 -0.148 0.000 1.178 386 A CA 1.662 53.662 52.037 -0.061 0.000 0.642 386 A CB -1.209 17.724 19.000 -0.111 0.000 0.816 386 A HN 0.391 nan 8.150 nan 0.000 0.453 387 C N -0.775 118.338 119.300 -0.311 0.000 2.436 387 C HA -0.082 4.381 4.460 0.006 0.000 0.277 387 C C 2.667 177.330 174.990 -0.546 0.000 1.241 387 C CA 1.214 59.796 59.018 -0.727 0.000 1.721 387 C CB -1.046 26.043 27.740 -1.085 0.000 2.043 387 C HN 0.621 nan 8.230 nan 0.000 0.472 388 E N -0.365 119.715 120.200 -0.201 0.000 2.268 388 E HA -0.159 4.195 4.350 0.006 0.000 0.195 388 E C 1.763 178.459 176.600 0.161 0.000 0.995 388 E CA 0.834 57.276 56.400 0.070 0.000 0.836 388 E CB -0.490 29.257 29.700 0.078 0.000 0.763 388 E HN 0.730 nan 8.360 nan 0.000 0.491 389 H N 1.557 120.619 119.070 -0.014 0.000 2.261 389 H HA -0.094 4.466 4.556 0.007 0.000 0.301 389 H C 2.075 177.455 175.328 0.086 0.000 1.067 389 H CA 1.364 57.426 56.048 0.023 0.000 1.297 389 H CB -0.566 29.174 29.762 -0.035 0.000 1.377 389 H HN 0.136 nan 8.280 nan 0.000 0.492 390 L N 0.862 122.087 121.223 0.004 0.000 2.081 390 L HA -0.078 4.266 4.340 0.006 0.000 0.212 390 L C 2.560 179.587 176.870 0.262 0.000 1.080 390 L CA 2.265 57.104 54.840 -0.002 0.000 0.754 390 L CB -1.310 40.721 42.059 -0.048 0.000 0.893 390 L HN 0.475 nan 8.230 nan 0.000 0.433 391 G N -0.888 108.135 108.800 0.371 0.000 2.446 391 G HA2 -0.349 3.614 3.960 0.006 0.000 0.217 391 G HA3 -0.349 3.614 3.960 0.006 0.000 0.217 391 G C 1.421 176.611 174.900 0.484 0.000 1.168 391 G CA 0.843 46.298 45.100 0.592 0.000 0.771 391 G HN 0.639 nan 8.290 nan 0.000 0.551 392 E N -0.542 119.871 120.200 0.356 0.000 2.017 392 E HA -0.251 4.103 4.350 0.006 0.000 0.193 392 E C 2.172 178.957 176.600 0.309 0.000 0.997 392 E CA 1.152 57.731 56.400 0.298 0.000 0.804 392 E CB -0.556 29.304 29.700 0.267 0.000 0.757 392 E HN 0.435 nan 8.360 nan 0.000 0.448 393 Y N 1.499 121.916 120.300 0.195 0.000 2.102 393 Y HA -0.251 4.303 4.550 0.007 0.000 0.280 393 Y C 2.214 178.208 175.900 0.156 0.000 1.178 393 Y CA 2.194 60.379 58.100 0.141 0.000 1.146 393 Y CB -0.356 38.129 38.460 0.042 0.000 0.968 393 Y HN 0.066 nan 8.280 nan 0.000 0.504 394 L N -0.260 121.069 121.223 0.177 0.000 2.201 394 L HA -0.147 4.196 4.340 0.006 0.000 0.212 394 L C 2.359 179.306 176.870 0.128 0.000 1.105 394 L CA 1.453 56.303 54.840 0.017 0.000 0.775 394 L CB -0.418 41.494 42.059 -0.245 0.000 0.913 394 L HN 0.201 nan 8.230 nan 0.000 0.440 395 E N 0.482 120.869 120.200 0.311 0.000 2.107 395 E HA -0.142 4.212 4.350 0.006 0.000 0.191 395 E C 2.155 178.905 176.600 0.251 0.000 0.982 395 E CA 1.247 57.870 56.400 0.372 0.000 0.809 395 E CB -0.026 29.866 29.700 0.321 0.000 0.756 395 E HN 0.348 nan 8.360 nan 0.000 0.459 396 A N -0.524 122.388 122.820 0.153 0.000 2.015 396 A HA -0.154 4.170 4.320 0.006 0.000 0.219 396 A C 1.995 179.610 177.584 0.050 0.000 1.163 396 A CA 1.328 53.415 52.037 0.084 0.000 0.646 396 A CB -0.732 18.296 19.000 0.047 0.000 0.806 396 A HN 0.505 nan 8.150 nan 0.000 0.448 397 Y N -1.851 118.377 120.300 -0.120 0.000 2.519 397 Y HA -0.040 4.515 4.550 0.007 0.000 0.287 397 Y C 1.914 177.827 175.900 0.023 0.000 1.128 397 Y CA 0.416 58.427 58.100 -0.148 0.000 1.282 397 Y CB -0.191 38.093 38.460 -0.293 0.000 1.027 397 Y HN 0.576 nan 8.280 nan 0.000 0.551 398 W N 2.637 123.865 121.300 -0.119 0.000 2.523 398 W HA -0.097 4.567 4.660 0.005 0.000 0.278 398 W C 1.836 178.319 176.519 -0.061 0.000 1.236 398 W CA 1.656 58.935 57.345 -0.109 0.000 1.306 398 W CB 0.049 29.477 29.460 -0.053 0.000 1.101 398 W HN 0.238 nan 8.180 nan 0.000 0.577 399 R N 0.466 121.009 120.500 0.071 0.000 2.153 399 R HA 0.093 4.437 4.340 0.006 0.000 0.218 399 R C 1.894 178.135 176.300 -0.099 0.000 1.072 399 R CA 1.318 57.426 56.100 0.014 0.000 0.990 399 R CB -1.064 29.278 30.300 0.070 0.000 0.889 399 R HN -0.024 nan 8.270 nan 0.000 0.452 400 A N 1.212 123.934 122.820 -0.163 0.000 2.235 400 A HA 0.013 4.336 4.320 0.006 0.000 0.208 400 A C 1.445 178.818 177.584 -0.353 0.000 1.172 400 A CA 0.986 52.896 52.037 -0.213 0.000 0.786 400 A CB -0.218 18.680 19.000 -0.169 0.000 0.804 400 A HN 0.599 nan 8.150 nan 0.000 0.479 401 T N -6.495 107.809 114.554 -0.416 0.000 3.041 401 T HA 0.273 4.627 4.350 0.006 0.000 0.276 401 T C 1.073 175.444 174.700 -0.549 0.000 0.948 401 T CA 0.277 62.091 62.100 -0.477 0.000 0.885 401 T CB -0.125 68.368 68.868 -0.625 0.000 1.175 401 T HN 0.512 nan 8.240 nan 0.000 0.529 402 H N 1.216 120.002 119.070 -0.473 0.000 2.027 402 H HA 0.573 5.133 4.556 0.006 0.000 0.209 402 H C 1.154 176.349 175.328 -0.222 0.000 0.903 402 H CA 0.791 56.593 56.048 -0.410 0.000 1.078 402 H CB 0.917 30.288 29.762 -0.651 0.000 1.248 402 H HN 0.581 nan 8.280 nan 0.000 0.432 403 T N 0.000 114.534 114.554 -0.033 0.000 3.816 403 T HA 0.000 4.354 4.350 0.006 0.000 0.228 403 T CA 0.000 nan 62.100 nan 0.000 1.349 403 T CB 0.000 nan 68.868 nan 0.000 0.612 403 T HN 0.000 nan 8.240 nan 0.000 0.658