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 1q9m_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 YQSTIPQ 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 0.000 174.700 174.700 0.000 0.000 1.109 86 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 86 T CB 0.000 68.869 68.868 0.001 0.000 0.612 87 E N 2.006 122.205 120.200 -0.000 0.000 2.273 87 E HA -0.200 4.242 4.350 0.152 0.000 0.198 87 E C 1.930 178.530 176.600 0.001 0.000 1.002 87 E CA 1.717 58.117 56.400 0.000 0.000 0.828 87 E CB -0.427 29.272 29.700 -0.001 0.000 0.747 87 E HN 0.722 nan 8.360 nan 0.000 0.491 88 Q N 0.380 120.179 119.800 -0.001 0.000 2.200 88 Q HA -0.024 4.407 4.340 0.152 0.000 0.197 88 Q C 2.069 178.069 176.000 0.001 0.000 0.953 88 Q CA 1.031 56.833 55.803 -0.001 0.000 0.851 88 Q CB 0.029 28.765 28.738 -0.004 0.000 0.938 88 Q HN 0.353 nan 8.270 nan 0.000 0.488 89 E N 1.042 121.242 120.200 0.000 0.000 2.268 89 E HA -0.193 4.249 4.350 0.152 0.000 0.195 89 E C 1.005 177.609 176.600 0.007 0.000 0.995 89 E CA 0.741 57.143 56.400 0.003 0.000 0.836 89 E CB 0.190 29.890 29.700 0.002 0.000 0.763 89 E HN 0.254 nan 8.360 nan 0.000 0.491 90 D N -0.040 120.364 120.400 0.007 0.000 2.182 90 D HA -0.143 4.588 4.640 0.152 0.000 0.201 90 D C 1.878 178.185 176.300 0.011 0.000 0.986 90 D CA 1.055 55.060 54.000 0.009 0.000 0.847 90 D CB 0.265 41.070 40.800 0.008 0.000 0.942 90 D HN 0.174 nan 8.370 nan 0.000 0.467 91 V N 0.994 120.915 119.914 0.011 0.000 2.446 91 V HA -0.093 4.118 4.120 0.152 0.000 0.244 91 V C 2.505 178.610 176.094 0.018 0.000 1.039 91 V CA 0.594 62.903 62.300 0.015 0.000 1.045 91 V CB -0.233 31.598 31.823 0.013 0.000 0.681 91 V HN 0.142 nan 8.190 nan 0.000 0.459 92 L N 0.497 121.728 121.223 0.013 0.000 1.948 92 L HA -0.137 4.295 4.340 0.152 0.000 0.212 92 L C 2.714 179.593 176.870 0.014 0.000 1.074 92 L CA 1.953 56.801 54.840 0.013 0.000 0.753 92 L CB -0.651 41.411 42.059 0.005 0.000 0.888 92 L HN 0.320 nan 8.230 nan 0.000 0.432 93 A N -0.189 122.640 122.820 0.014 0.000 1.971 93 A HA -0.347 4.064 4.320 0.152 0.000 0.222 93 A C 2.330 179.924 177.584 0.017 0.000 1.182 93 A CA 2.461 54.509 52.037 0.018 0.000 0.649 93 A CB -0.699 18.313 19.000 0.019 0.000 0.818 93 A HN 0.534 nan 8.150 nan 0.000 0.458 94 K N -0.877 119.533 120.400 0.016 0.000 2.026 94 K HA -0.163 4.249 4.320 0.152 0.000 0.208 94 K C 1.907 178.514 176.600 0.012 0.000 1.048 94 K CA 1.431 57.727 56.287 0.015 0.000 0.929 94 K CB -0.133 32.378 32.500 0.018 0.000 0.713 94 K HN 0.385 nan 8.250 nan 0.000 0.439 95 E N 0.789 120.999 120.200 0.017 0.000 2.204 95 E HA -0.143 4.298 4.350 0.152 0.000 0.195 95 E C 1.892 178.487 176.600 -0.009 0.000 0.990 95 E CA 0.755 57.162 56.400 0.012 0.000 0.821 95 E CB 0.002 29.726 29.700 0.041 0.000 0.750 95 E HN 0.395 nan 8.360 nan 0.000 0.477 96 L N 0.658 121.882 121.223 0.002 0.000 2.551 96 L HA -0.075 4.357 4.340 0.152 0.000 0.228 96 L C 1.829 178.703 176.870 0.007 0.000 1.153 96 L CA 0.450 55.291 54.840 0.003 0.000 0.851 96 L CB -0.161 41.907 42.059 0.014 0.000 0.959 96 L HN 0.045 nan 8.230 nan 0.000 0.451 97 E N -0.057 120.146 120.200 0.005 0.000 2.472 97 E HA -0.167 4.274 4.350 0.152 0.000 0.200 97 E C 0.701 177.307 176.600 0.009 0.000 1.046 97 E CA 0.496 56.903 56.400 0.011 0.000 0.871 97 E CB 0.109 29.814 29.700 0.009 0.000 0.806 97 E HN 0.488 nan 8.360 nan 0.000 0.533 98 D N -0.094 120.299 120.400 -0.011 0.000 2.349 98 D HA -0.010 4.721 4.640 0.152 0.000 0.214 98 D C 1.682 177.995 176.300 0.023 0.000 1.063 98 D CA 0.089 54.080 54.000 -0.015 0.000 0.847 98 D CB 0.597 41.346 40.800 -0.085 0.000 0.933 98 D HN -0.001 nan 8.370 nan 0.000 0.513 99 V N 1.857 121.797 119.914 0.043 0.000 2.357 99 V HA -0.294 3.918 4.120 0.152 0.000 0.257 99 V C 1.801 178.023 176.094 0.214 0.000 1.082 99 V CA 1.592 63.947 62.300 0.092 0.000 1.078 99 V CB -0.339 31.526 31.823 0.070 0.000 0.663 99 V HN 0.322 nan 8.190 nan 0.000 0.455 100 N N -0.665 118.140 118.700 0.175 0.000 2.336 100 N HA 0.063 4.894 4.740 0.152 0.000 0.189 100 N C 0.486 176.065 175.510 0.115 0.000 1.113 100 N CA 0.239 53.376 53.050 0.145 0.000 0.858 100 N CB 0.332 38.878 38.487 0.098 0.000 0.970 100 N HN 0.558 nan 8.380 nan 0.000 0.471 101 K N 0.140 120.602 120.400 0.105 0.000 2.130 101 K HA 0.131 4.542 4.320 0.152 0.000 0.268 101 K C -0.398 176.297 176.600 0.159 0.000 0.983 101 K CA -0.633 55.724 56.287 0.116 0.000 0.893 101 K CB 1.745 34.280 32.500 0.060 0.000 1.066 101 K HN 0.089 nan 8.250 nan 0.000 0.450 102 W N 2.992 124.294 121.300 0.004 0.000 2.290 102 W HA 0.176 4.928 4.660 0.153 0.000 0.408 102 W C -0.218 176.300 176.519 -0.001 0.000 0.966 102 W CA 0.214 57.560 57.345 0.003 0.000 1.579 102 W CB -0.094 29.361 29.460 -0.007 0.000 1.662 102 W HN 0.964 nan 8.180 nan 0.000 0.341 103 G N 4.233 112.970 108.800 -0.105 0.000 4.254 103 G HA2 -0.135 3.917 3.960 0.152 0.000 0.221 103 G HA3 -0.135 3.917 3.960 0.152 0.000 0.221 103 G C -0.693 174.166 174.900 -0.068 0.000 0.838 103 G CA -0.780 44.282 45.100 -0.063 0.000 1.093 103 G HN 0.310 nan 8.290 nan 0.000 0.761 104 L N 1.782 122.938 121.223 -0.112 0.000 2.554 104 L HA 0.241 4.673 4.340 0.152 0.000 0.293 104 L C 0.624 177.481 176.870 -0.021 0.000 1.252 104 L CA 0.484 55.247 54.840 -0.128 0.000 0.862 104 L CB -0.166 41.838 42.059 -0.091 0.000 1.113 104 L HN 0.359 nan 8.230 nan 0.000 0.510 105 H N 4.156 123.220 119.070 -0.011 0.000 2.799 105 H HA 0.098 4.745 4.556 0.152 0.000 0.225 105 H C 1.240 176.552 175.328 -0.027 0.000 1.904 105 H CA -0.188 55.866 56.048 0.010 0.000 1.344 105 H CB 0.542 30.315 29.762 0.018 0.000 1.744 105 H HN 0.632 nan 8.280 nan 0.000 0.542 106 V N 1.704 121.619 119.914 0.001 0.000 2.324 106 V HA -0.340 3.872 4.120 0.152 0.000 0.250 106 V C 1.555 177.520 176.094 -0.214 0.000 1.060 106 V CA 1.907 64.111 62.300 -0.161 0.000 1.042 106 V CB -0.473 31.185 31.823 -0.276 0.000 0.650 106 V HN 0.541 nan 8.190 nan 0.000 0.450 107 F N 0.517 120.430 119.950 -0.060 0.000 2.069 107 F HA -0.146 4.471 4.527 0.151 0.000 0.298 107 F C 2.608 178.363 175.800 -0.075 0.000 1.113 107 F CA 2.289 60.221 58.000 -0.114 0.000 1.214 107 F CB -0.936 37.945 39.000 -0.199 0.000 0.978 107 F HN 0.136 nan 8.300 nan 0.000 0.474 108 R N 1.154 121.734 120.500 0.133 0.000 2.105 108 R HA -0.131 4.301 4.340 0.152 0.000 0.239 108 R C 1.975 178.299 176.300 0.040 0.000 1.135 108 R CA 1.522 57.662 56.100 0.066 0.000 0.967 108 R CB -1.073 29.267 30.300 0.066 0.000 0.861 108 R HN 0.383 nan 8.270 nan 0.000 0.442 109 I N 0.131 120.719 120.570 0.030 0.000 2.361 109 I HA -0.222 4.039 4.170 0.152 0.000 0.251 109 I C 2.192 178.297 176.117 -0.020 0.000 1.133 109 I CA 1.247 62.547 61.300 -0.001 0.000 1.413 109 I CB -0.442 37.546 38.000 -0.021 0.000 1.073 109 I HN 0.275 nan 8.210 nan 0.000 0.424 110 A N 0.511 123.314 122.820 -0.029 0.000 1.930 110 A HA -0.185 4.226 4.320 0.152 0.000 0.217 110 A C 2.202 179.779 177.584 -0.011 0.000 1.175 110 A CA 1.388 53.406 52.037 -0.033 0.000 0.627 110 A CB -0.420 18.557 19.000 -0.038 0.000 0.815 110 A HN 0.413 nan 8.150 nan 0.000 0.443 111 E N -0.002 120.201 120.200 0.004 0.000 2.017 111 E HA -0.152 4.290 4.350 0.152 0.000 0.193 111 E C 1.962 178.559 176.600 -0.004 0.000 0.997 111 E CA 1.327 57.728 56.400 0.002 0.000 0.804 111 E CB -0.353 29.350 29.700 0.006 0.000 0.757 111 E HN 0.608 nan 8.360 nan 0.000 0.448 112 L N 1.149 122.371 121.223 -0.002 0.000 2.127 112 L HA -0.164 4.268 4.340 0.152 0.000 0.211 112 L C 2.579 179.442 176.870 -0.012 0.000 1.089 112 L CA 1.305 56.142 54.840 -0.004 0.000 0.757 112 L CB -0.542 41.518 42.059 0.002 0.000 0.899 112 L HN 0.179 nan 8.230 nan 0.000 0.434 113 S N -0.549 115.141 115.700 -0.017 0.000 2.603 113 S HA 0.147 4.708 4.470 0.152 0.000 0.220 113 S C 1.394 175.977 174.600 -0.027 0.000 0.967 113 S CA 0.272 58.456 58.200 -0.026 0.000 0.920 113 S CB 0.135 63.314 63.200 -0.034 0.000 0.773 113 S HN 0.545 nan 8.310 nan 0.000 0.529 114 G N 1.941 110.729 108.800 -0.020 0.000 2.248 114 G HA2 -0.299 3.752 3.960 0.152 0.000 0.263 114 G HA3 -0.299 3.752 3.960 0.152 0.000 0.263 114 G C 0.157 175.045 174.900 -0.020 0.000 1.082 114 G CA 0.066 45.155 45.100 -0.019 0.000 0.863 114 G HN 1.087 nan 8.290 nan 0.000 0.495 115 N N -1.442 117.246 118.700 -0.020 0.000 2.758 115 N HA -0.188 4.644 4.740 0.152 0.000 0.248 115 N C 0.807 176.296 175.510 -0.034 0.000 1.076 115 N CA 1.534 54.570 53.050 -0.022 0.000 0.696 115 N CB -0.377 38.104 38.487 -0.011 0.000 0.979 115 N HN 0.635 nan 8.380 nan 0.000 0.550 116 R N -0.380 120.094 120.500 -0.044 0.000 2.727 116 R HA 0.251 4.682 4.340 0.152 0.000 0.410 116 R C -1.726 174.533 176.300 -0.068 0.000 1.101 116 R CA -0.770 55.297 56.100 -0.055 0.000 1.045 116 R CB 0.558 30.827 30.300 -0.052 0.000 1.380 116 R HN 0.376 nan 8.270 nan 0.000 0.587 117 P HA -0.174 nan 4.420 nan 0.000 0.216 117 P C 1.356 178.590 177.300 -0.109 0.000 1.150 117 P CA 0.731 63.774 63.100 -0.095 0.000 0.837 117 P CB 0.403 32.031 31.700 -0.120 0.000 0.786 118 L N -0.017 121.125 121.223 -0.136 0.000 2.056 118 L HA -0.043 4.389 4.340 0.152 0.000 0.207 118 L C 2.292 179.102 176.870 -0.100 0.000 1.078 118 L CA 2.187 56.938 54.840 -0.149 0.000 0.749 118 L CB -1.716 40.216 42.059 -0.212 0.000 0.901 118 L HN -0.093 nan 8.230 nan 0.000 0.433 119 T N -1.106 113.396 114.554 -0.086 0.000 2.701 119 T HA -0.138 4.303 4.350 0.152 0.000 0.263 119 T C 1.962 176.639 174.700 -0.038 0.000 1.040 119 T CA 1.654 63.713 62.100 -0.069 0.000 1.147 119 T CB -0.349 68.475 68.868 -0.074 0.000 0.865 119 T HN 0.165 nan 8.240 nan 0.000 0.426 120 V N 1.622 121.511 119.914 -0.042 0.000 2.233 120 V HA -0.158 4.054 4.120 0.152 0.000 0.247 120 V C 2.438 178.552 176.094 0.033 0.000 1.050 120 V CA 1.683 63.978 62.300 -0.009 0.000 1.010 120 V CB -0.632 31.175 31.823 -0.027 0.000 0.637 120 V HN 0.472 nan 8.190 nan 0.000 0.444 121 I N -0.863 119.699 120.570 -0.013 0.000 2.264 121 I HA -0.292 3.969 4.170 0.152 0.000 0.248 121 I C 2.553 178.667 176.117 -0.006 0.000 1.111 121 I CA 1.426 62.712 61.300 -0.023 0.000 1.382 121 I CB -0.371 37.593 38.000 -0.061 0.000 1.060 121 I HN 0.294 nan 8.210 nan 0.000 0.418 122 M N -0.386 119.210 119.600 -0.007 0.000 2.175 122 M HA -0.211 4.360 4.480 0.152 0.000 0.264 122 M C 2.371 178.682 176.300 0.017 0.000 1.063 122 M CA 1.780 57.081 55.300 0.001 0.000 1.119 122 M CB -1.307 31.232 32.600 -0.101 0.000 1.377 122 M HN 0.296 nan 8.290 nan 0.000 0.415 123 H N 0.309 119.335 119.070 -0.073 0.000 2.270 123 H HA -0.104 4.543 4.556 0.152 0.000 0.299 123 H C 1.800 177.162 175.328 0.057 0.000 1.077 123 H CA 2.765 58.794 56.048 -0.030 0.000 1.294 123 H CB -0.139 29.601 29.762 -0.036 0.000 1.371 123 H HN 0.246 nan 8.280 nan 0.000 0.491 124 T N 0.909 115.500 114.554 0.062 0.000 2.652 124 T HA -0.161 4.280 4.350 0.152 0.000 0.267 124 T C 2.219 176.902 174.700 -0.029 0.000 1.039 124 T CA 1.816 63.917 62.100 0.002 0.000 1.153 124 T CB -0.373 68.509 68.868 0.023 0.000 0.863 124 T HN 0.308 nan 8.240 nan 0.000 0.428 125 I N -0.049 120.498 120.570 -0.039 0.000 2.335 125 I HA -0.145 4.116 4.170 0.152 0.000 0.251 125 I C 1.992 178.149 176.117 0.068 0.000 1.129 125 I CA 1.277 62.505 61.300 -0.121 0.000 1.402 125 I CB -0.379 37.486 38.000 -0.225 0.000 1.069 125 I HN 0.148 nan 8.210 nan 0.000 0.424 126 F N 1.055 120.952 119.950 -0.088 0.000 2.259 126 F HA -0.131 4.488 4.527 0.153 0.000 0.298 126 F C 2.627 178.391 175.800 -0.060 0.000 1.088 126 F CA 1.162 59.141 58.000 -0.036 0.000 1.358 126 F CB -0.419 38.565 39.000 -0.026 0.000 1.040 126 F HN 0.104 nan 8.300 nan 0.000 0.505 127 Q N -0.469 119.349 119.800 0.031 0.000 2.089 127 Q HA -0.183 4.249 4.340 0.152 0.000 0.195 127 Q C 2.046 178.047 176.000 0.002 0.000 0.963 127 Q CA 1.299 57.088 55.803 -0.025 0.000 0.834 127 Q CB -0.408 28.268 28.738 -0.102 0.000 0.906 127 Q HN 0.322 nan 8.270 nan 0.000 0.452 128 E N 1.633 121.840 120.200 0.011 0.000 2.147 128 E HA -0.201 4.240 4.350 0.152 0.000 0.199 128 E C 1.386 178.019 176.600 0.055 0.000 1.005 128 E CA 1.415 57.840 56.400 0.042 0.000 0.810 128 E CB 0.080 29.819 29.700 0.065 0.000 0.736 128 E HN 0.144 nan 8.360 nan 0.000 0.460 129 R N -0.232 120.292 120.500 0.041 0.000 2.359 129 R HA 0.093 4.524 4.340 0.152 0.000 0.231 129 R C -0.054 176.239 176.300 -0.011 0.000 0.913 129 R CA 0.595 56.713 56.100 0.029 0.000 1.075 129 R CB 0.133 30.451 30.300 0.029 0.000 1.087 129 R HN 0.156 nan 8.270 nan 0.000 0.515 130 D N 0.361 120.756 120.400 -0.008 0.000 2.751 130 D HA -0.183 4.549 4.640 0.152 0.000 0.233 130 D C 0.415 176.695 176.300 -0.032 0.000 1.149 130 D CA 0.390 54.381 54.000 -0.015 0.000 0.682 130 D CB -0.773 40.013 40.800 -0.024 0.000 1.068 130 D HN 0.272 nan 8.370 nan 0.000 0.429 131 L N -0.774 120.429 121.223 -0.033 0.000 2.291 131 L HA -0.071 4.361 4.340 0.152 0.000 0.214 131 L C 2.121 179.077 176.870 0.143 0.000 1.120 131 L CA 0.307 55.144 54.840 -0.004 0.000 0.799 131 L CB -0.213 41.680 42.059 -0.277 0.000 0.925 131 L HN 0.236 nan 8.230 nan 0.000 0.446 132 L N -0.157 121.157 121.223 0.151 0.000 2.027 132 L HA -0.171 4.261 4.340 0.152 0.000 0.206 132 L C 2.473 179.406 176.870 0.104 0.000 1.074 132 L CA 1.750 56.696 54.840 0.177 0.000 0.745 132 L CB -0.632 41.512 42.059 0.142 0.000 0.898 132 L HN 0.078 nan 8.230 nan 0.000 0.433 133 K N -0.993 119.431 120.400 0.041 0.000 2.057 133 K HA -0.078 4.334 4.320 0.152 0.000 0.206 133 K C 2.069 178.639 176.600 -0.051 0.000 1.050 133 K CA 1.634 57.923 56.287 0.003 0.000 0.935 133 K CB -0.480 32.013 32.500 -0.012 0.000 0.715 133 K HN 0.248 nan 8.250 nan 0.000 0.439 134 T N 0.841 115.315 114.554 -0.134 0.000 2.684 134 T HA -0.126 4.315 4.350 0.152 0.000 0.267 134 T C 1.139 175.578 174.700 -0.434 0.000 1.036 134 T CA 1.401 63.291 62.100 -0.349 0.000 1.148 134 T CB -0.195 68.330 68.868 -0.571 0.000 0.863 134 T HN 0.087 nan 8.240 nan 0.000 0.436 135 F N 0.899 120.865 119.950 0.027 0.000 2.664 135 F HA 0.392 5.012 4.527 0.155 0.000 0.303 135 F C 0.723 176.555 175.800 0.053 0.000 1.092 135 F CA -0.666 57.361 58.000 0.044 0.000 1.305 135 F CB -0.406 38.637 39.000 0.071 0.000 1.054 135 F HN -0.047 nan 8.300 nan 0.000 0.565 136 K N 1.171 121.660 120.400 0.149 0.000 3.419 136 K HA -0.201 4.210 4.320 0.152 0.000 0.272 136 K C -0.626 176.052 176.600 0.129 0.000 0.973 136 K CA 0.311 56.665 56.287 0.111 0.000 0.749 136 K CB -1.825 30.726 32.500 0.084 0.000 1.403 136 K HN 0.314 nan 8.250 nan 0.000 0.456 137 I N 2.357 123.017 120.570 0.150 0.000 2.306 137 I HA 0.193 4.454 4.170 0.152 0.000 0.288 137 I C -1.572 174.600 176.117 0.093 0.000 1.036 137 I CA -2.366 59.009 61.300 0.126 0.000 1.221 137 I CB 0.728 38.836 38.000 0.179 0.000 1.385 137 I HN -0.008 nan 8.210 nan 0.000 0.472 138 P HA -0.004 nan 4.420 nan 0.000 0.265 138 P C 1.110 178.446 177.300 0.060 0.000 1.193 138 P CA -0.062 63.071 63.100 0.054 0.000 0.765 138 P CB 1.222 32.945 31.700 0.039 0.000 0.823 139 V N 2.406 122.362 119.914 0.069 0.000 2.332 139 V HA -0.269 3.942 4.120 0.152 0.000 0.248 139 V C 1.788 177.923 176.094 0.069 0.000 1.055 139 V CA 2.315 64.668 62.300 0.088 0.000 1.038 139 V CB -1.251 30.631 31.823 0.098 0.000 0.651 139 V HN 0.446 nan 8.190 nan 0.000 0.450 140 D N 0.152 120.581 120.400 0.048 0.000 2.117 140 D HA -0.126 4.605 4.640 0.152 0.000 0.197 140 D C 2.332 178.651 176.300 0.032 0.000 0.987 140 D CA 1.851 55.871 54.000 0.033 0.000 0.829 140 D CB -0.536 40.279 40.800 0.026 0.000 0.961 140 D HN 0.425 nan 8.370 nan 0.000 0.460 141 T N 0.907 115.479 114.554 0.030 0.000 2.708 141 T HA -0.136 4.305 4.350 0.152 0.000 0.266 141 T C 1.897 176.616 174.700 0.032 0.000 1.037 141 T CA 0.675 62.789 62.100 0.024 0.000 1.146 141 T CB -0.433 68.436 68.868 0.002 0.000 0.865 141 T HN 0.043 nan 8.240 nan 0.000 0.435 142 L N 1.131 122.367 121.223 0.021 0.000 1.989 142 L HA -0.021 4.410 4.340 0.152 0.000 0.211 142 L C 2.206 179.097 176.870 0.035 0.000 1.071 142 L CA 1.646 56.488 54.840 0.004 0.000 0.749 142 L CB -0.657 41.397 42.059 -0.008 0.000 0.890 142 L HN 0.271 nan 8.230 nan 0.000 0.431 143 I N -1.123 119.469 120.570 0.036 0.000 2.226 143 I HA -0.299 3.963 4.170 0.152 0.000 0.245 143 I C 2.240 178.358 176.117 0.001 0.000 1.100 143 I CA 1.674 62.978 61.300 0.007 0.000 1.374 143 I CB -0.738 37.251 38.000 -0.018 0.000 1.057 143 I HN 0.301 nan 8.210 nan 0.000 0.413 144 T N -0.061 114.507 114.554 0.022 0.000 2.746 144 T HA -0.256 4.186 4.350 0.152 0.000 0.267 144 T C 1.769 176.483 174.700 0.025 0.000 1.039 144 T CA 1.605 63.718 62.100 0.021 0.000 1.142 144 T CB -0.414 68.475 68.868 0.035 0.000 0.866 144 T HN 0.375 nan 8.240 nan 0.000 0.444 145 Y N 1.612 121.886 120.300 -0.044 0.000 2.200 145 Y HA 0.008 4.650 4.550 0.154 0.000 0.290 145 Y C 1.990 177.870 175.900 -0.033 0.000 1.137 145 Y CA 0.974 59.047 58.100 -0.044 0.000 1.163 145 Y CB -0.487 37.926 38.460 -0.079 0.000 0.988 145 Y HN 0.109 nan 8.280 nan 0.000 0.518 146 L N -0.502 120.672 121.223 -0.082 0.000 2.012 146 L HA -0.302 4.130 4.340 0.152 0.000 0.210 146 L C 2.537 179.306 176.870 -0.167 0.000 1.073 146 L CA 1.898 56.651 54.840 -0.144 0.000 0.748 146 L CB -0.618 41.401 42.059 -0.066 0.000 0.891 146 L HN 0.335 nan 8.230 nan 0.000 0.431 147 M N -0.971 118.564 119.600 -0.109 0.000 2.117 147 M HA -0.181 4.390 4.480 0.152 0.000 0.262 147 M C 2.312 178.570 176.300 -0.070 0.000 1.065 147 M CA 1.967 57.223 55.300 -0.073 0.000 1.114 147 M CB -0.715 31.857 32.600 -0.047 0.000 1.361 147 M HN 0.229 nan 8.290 nan 0.000 0.408 148 T N 1.269 115.753 114.554 -0.117 0.000 2.720 148 T HA -0.153 4.288 4.350 0.152 0.000 0.268 148 T C 1.696 176.330 174.700 -0.110 0.000 1.037 148 T CA 1.290 63.338 62.100 -0.088 0.000 1.144 148 T CB -0.325 68.453 68.868 -0.150 0.000 0.864 148 T HN 0.242 nan 8.240 nan 0.000 0.444 149 L N 1.222 122.232 121.223 -0.354 0.000 2.027 149 L HA 0.016 4.448 4.340 0.152 0.000 0.206 149 L C 2.454 179.361 176.870 0.061 0.000 1.074 149 L CA 1.936 56.605 54.840 -0.284 0.000 0.745 149 L CB -0.598 41.181 42.059 -0.468 0.000 0.898 149 L HN 0.240 nan 8.230 nan 0.000 0.433 150 E N -0.860 119.364 120.200 0.040 0.000 2.110 150 E HA -0.247 4.195 4.350 0.152 0.000 0.193 150 E C 1.587 178.294 176.600 0.177 0.000 0.988 150 E CA 1.346 57.821 56.400 0.124 0.000 0.804 150 E CB -0.032 29.663 29.700 -0.008 0.000 0.745 150 E HN 0.532 nan 8.360 nan 0.000 0.458 151 D N -0.395 120.079 120.400 0.123 0.000 2.263 151 D HA -0.129 4.603 4.640 0.152 0.000 0.208 151 D C 0.921 177.252 176.300 0.052 0.000 0.971 151 D CA 0.973 55.021 54.000 0.081 0.000 0.867 151 D CB -0.165 40.667 40.800 0.055 0.000 0.929 151 D HN 0.357 nan 8.370 nan 0.000 0.492 152 H N -1.666 117.432 119.070 0.047 0.000 2.536 152 H HA 0.145 4.778 4.556 0.129 0.000 0.276 152 H C -0.463 174.890 175.328 0.043 0.000 1.019 152 H CA -0.015 56.051 56.048 0.029 0.000 1.159 152 H CB -0.278 29.456 29.762 -0.047 0.000 1.373 152 H HN 0.104 nan 8.280 nan 0.000 0.584 153 Y N 0.628 121.033 120.300 0.174 0.000 2.320 153 Y HA 0.165 4.825 4.550 0.184 0.000 0.334 153 Y C 0.458 176.508 175.900 0.250 0.000 1.055 153 Y CA -0.672 57.529 58.100 0.168 0.000 1.143 153 Y CB 0.574 39.069 38.460 0.058 0.000 1.193 153 Y HN 0.257 nan 8.280 nan 0.000 0.477 154 H N 2.594 121.762 119.070 0.163 0.000 2.819 154 H HA 0.180 4.773 4.556 0.062 0.000 0.303 154 H C 0.516 175.912 175.328 0.112 0.000 1.058 154 H CA -0.015 56.100 56.048 0.112 0.000 1.471 154 H CB 1.241 31.068 29.762 0.108 0.000 1.480 154 H HN 0.963 nan 8.280 nan 0.000 0.517 155 A N 3.531 126.456 122.820 0.176 0.000 2.121 155 A HA -0.165 4.246 4.320 0.152 0.000 0.218 155 A C 1.762 179.409 177.584 0.106 0.000 1.154 155 A CA 1.298 53.403 52.037 0.113 0.000 0.679 155 A CB -0.082 18.955 19.000 0.060 0.000 0.795 155 A HN 0.849 nan 8.150 nan 0.000 0.458 156 D N -0.638 119.836 120.400 0.124 0.000 2.348 156 D HA 0.048 4.779 4.640 0.152 0.000 0.211 156 D C 0.208 176.585 176.300 0.127 0.000 0.998 156 D CA 0.129 54.193 54.000 0.106 0.000 0.873 156 D CB -0.299 40.553 40.800 0.087 0.000 0.925 156 D HN 0.154 nan 8.370 nan 0.000 0.524 157 V N 1.649 121.663 119.914 0.168 0.000 2.461 157 V HA 0.297 4.508 4.120 0.152 0.000 0.275 157 V C 1.594 177.769 176.094 0.136 0.000 1.047 157 V CA -0.066 62.332 62.300 0.163 0.000 0.955 157 V CB 1.067 33.005 31.823 0.190 0.000 0.988 157 V HN 0.199 nan 8.190 nan 0.000 0.471 158 A N 4.274 127.170 122.820 0.126 0.000 1.902 158 A HA -0.166 4.245 4.320 0.152 0.000 0.217 158 A C 1.800 179.473 177.584 0.147 0.000 1.181 158 A CA 1.874 53.981 52.037 0.115 0.000 0.623 158 A CB -0.337 18.719 19.000 0.095 0.000 0.818 158 A HN 0.923 nan 8.150 nan 0.000 0.443 159 Y N -1.053 119.243 120.300 -0.005 0.000 2.447 159 Y HA 0.203 4.842 4.550 0.148 0.000 0.286 159 Y C 0.855 176.614 175.900 -0.235 0.000 1.153 159 Y CA 0.541 58.576 58.100 -0.109 0.000 1.241 159 Y CB 0.115 38.389 38.460 -0.310 0.000 1.284 159 Y HN 0.357 nan 8.280 nan 0.000 0.520 160 H N 2.097 121.157 119.070 -0.018 0.000 3.268 160 H HA 0.157 4.807 4.556 0.156 0.000 0.213 160 H C -0.650 174.702 175.328 0.039 0.000 1.858 160 H CA 0.080 56.035 56.048 -0.155 0.000 1.386 160 H CB -1.034 28.395 29.762 -0.555 0.000 1.734 160 H HN 0.437 nan 8.280 nan 0.000 0.612 161 N N -0.895 117.869 118.700 0.106 0.000 3.184 161 N HA 0.044 4.875 4.740 0.152 0.000 0.353 161 N C 1.074 176.559 175.510 -0.043 0.000 1.441 161 N CA -0.870 52.288 53.050 0.180 0.000 0.723 161 N CB 0.355 38.907 38.487 0.109 0.000 1.547 161 N HN 0.097 nan 8.380 nan 0.000 0.624 162 N N 0.056 118.675 118.700 -0.135 0.000 2.381 162 N HA -0.101 4.731 4.740 0.152 0.000 0.182 162 N C 1.160 176.466 175.510 -0.341 0.000 1.025 162 N CA 1.077 53.863 53.050 -0.439 0.000 0.888 162 N CB -0.438 37.929 38.487 -0.199 0.000 0.965 162 N HN 0.639 nan 8.380 nan 0.000 0.438 163 I N 0.420 120.884 120.570 -0.177 0.000 2.286 163 I HA -0.194 4.068 4.170 0.152 0.000 0.245 163 I C 2.587 178.631 176.117 -0.122 0.000 1.104 163 I CA 1.134 62.350 61.300 -0.140 0.000 1.397 163 I CB -0.501 37.445 38.000 -0.091 0.000 1.072 163 I HN 0.155 nan 8.210 nan 0.000 0.417 164 H N 1.722 120.625 119.070 -0.278 0.000 2.353 164 H HA -0.116 4.529 4.556 0.149 0.000 0.300 164 H C 2.139 177.257 175.328 -0.350 0.000 1.090 164 H CA 1.733 57.480 56.048 -0.501 0.000 1.327 164 H CB -0.056 29.291 29.762 -0.692 0.000 1.383 164 H HN 0.262 nan 8.280 nan 0.000 0.508 165 A N 1.135 123.663 122.820 -0.486 0.000 1.858 165 A HA -0.084 4.327 4.320 0.152 0.000 0.216 165 A C 2.709 180.068 177.584 -0.375 0.000 1.190 165 A CA 2.095 53.826 52.037 -0.510 0.000 0.617 165 A CB -1.533 16.905 19.000 -0.937 0.000 0.827 165 A HN 0.646 nan 8.150 nan 0.000 0.443 166 A N -0.091 122.525 122.820 -0.341 0.000 1.883 166 A HA -0.262 4.149 4.320 0.152 0.000 0.217 166 A C 1.860 179.310 177.584 -0.224 0.000 1.186 166 A CA 2.402 54.296 52.037 -0.239 0.000 0.624 166 A CB -0.887 17.988 19.000 -0.207 0.000 0.822 166 A HN 0.583 nan 8.150 nan 0.000 0.444 167 D N -0.781 119.461 120.400 -0.262 0.000 2.117 167 D HA -0.111 4.621 4.640 0.152 0.000 0.197 167 D C 1.669 177.780 176.300 -0.315 0.000 0.987 167 D CA 1.483 55.321 54.000 -0.269 0.000 0.829 167 D CB -0.055 40.578 40.800 -0.279 0.000 0.961 167 D HN 0.151 nan 8.370 nan 0.000 0.460 168 V N -0.341 119.340 119.914 -0.388 0.000 2.667 168 V HA -0.133 4.078 4.120 0.152 0.000 0.252 168 V C 2.391 178.353 176.094 -0.220 0.000 1.065 168 V CA 0.785 62.871 62.300 -0.356 0.000 1.083 168 V CB 0.035 31.549 31.823 -0.514 0.000 0.692 168 V HN 0.153 nan 8.190 nan 0.000 0.468 169 V N -0.269 119.541 119.914 -0.174 0.000 2.229 169 V HA -0.257 3.955 4.120 0.152 0.000 0.243 169 V C 2.532 178.616 176.094 -0.018 0.000 1.042 169 V CA 2.202 64.459 62.300 -0.072 0.000 1.000 169 V CB -0.663 31.125 31.823 -0.058 0.000 0.637 169 V HN 0.512 nan 8.190 nan 0.000 0.446 170 Q N 0.174 119.943 119.800 -0.052 0.000 2.112 170 Q HA -0.225 4.206 4.340 0.152 0.000 0.206 170 Q C 2.326 178.351 176.000 0.042 0.000 0.987 170 Q CA 2.510 58.316 55.803 0.004 0.000 0.858 170 Q CB -0.326 28.375 28.738 -0.062 0.000 0.905 170 Q HN 0.634 nan 8.270 nan 0.000 0.420 171 S N -0.204 115.441 115.700 -0.092 0.000 2.383 171 S HA -0.087 4.474 4.470 0.152 0.000 0.227 171 S C 1.937 176.624 174.600 0.145 0.000 1.026 171 S CA 1.527 59.667 58.200 -0.101 0.000 0.981 171 S CB -0.296 62.724 63.200 -0.300 0.000 0.818 171 S HN 0.473 nan 8.310 nan 0.000 0.472 172 T N 0.511 115.108 114.554 0.072 0.000 2.867 172 T HA -0.113 4.329 4.350 0.152 0.000 0.268 172 T C 1.679 176.475 174.700 0.160 0.000 1.057 172 T CA 1.518 63.669 62.100 0.084 0.000 1.136 172 T CB -0.363 68.514 68.868 0.015 0.000 0.874 172 T HN 0.550 nan 8.240 nan 0.000 0.466 173 H N 1.035 120.151 119.070 0.076 0.000 2.319 173 H HA -0.034 4.613 4.556 0.152 0.000 0.299 173 H C 1.998 177.408 175.328 0.136 0.000 1.092 173 H CA 1.586 57.690 56.048 0.093 0.000 1.302 173 H CB -0.610 29.196 29.762 0.073 0.000 1.373 173 H HN 0.139 nan 8.280 nan 0.000 0.497 174 V N 0.652 120.618 119.914 0.088 0.000 2.358 174 V HA -0.201 4.011 4.120 0.152 0.000 0.246 174 V C 2.723 178.909 176.094 0.153 0.000 1.047 174 V CA 1.650 64.005 62.300 0.092 0.000 1.035 174 V CB -0.591 31.439 31.823 0.345 0.000 0.658 174 V HN 0.413 nan 8.190 nan 0.000 0.452 175 L N -0.673 120.697 121.223 0.244 0.000 2.265 175 L HA -0.165 4.266 4.340 0.152 0.000 0.215 175 L C 2.254 179.267 176.870 0.238 0.000 1.117 175 L CA 1.242 56.225 54.840 0.239 0.000 0.782 175 L CB -0.439 41.717 42.059 0.163 0.000 0.914 175 L HN 0.342 nan 8.230 nan 0.000 0.441 176 L N -1.360 119.964 121.223 0.168 0.000 2.240 176 L HA -0.076 4.356 4.340 0.152 0.000 0.211 176 L C 2.331 179.280 176.870 0.132 0.000 1.106 176 L CA 0.590 55.543 54.840 0.188 0.000 0.793 176 L CB -0.146 42.005 42.059 0.153 0.000 0.927 176 L HN 0.132 nan 8.230 nan 0.000 0.446 177 S N -1.596 114.134 115.700 0.049 0.000 2.562 177 S HA -0.058 4.504 4.470 0.152 0.000 0.221 177 S C 1.053 175.675 174.600 0.036 0.000 0.975 177 S CA 0.130 58.338 58.200 0.014 0.000 0.918 177 S CB -0.238 62.928 63.200 -0.057 0.000 0.772 177 S HN 0.386 nan 8.310 nan 0.000 0.531 178 T N 3.506 118.106 114.554 0.077 0.000 2.891 178 T HA 0.018 4.459 4.350 0.152 0.000 0.296 178 T C -1.667 173.041 174.700 0.013 0.000 1.025 178 T CA -1.100 61.037 62.100 0.061 0.000 1.149 178 T CB 0.490 69.430 68.868 0.121 0.000 1.007 178 T HN 0.009 nan 8.240 nan 0.000 0.528 179 P HA -0.175 nan 4.420 nan 0.000 0.217 179 P C 1.231 178.499 177.300 -0.054 0.000 1.158 179 P CA 1.702 64.784 63.100 -0.030 0.000 0.887 179 P CB -0.054 31.627 31.700 -0.031 0.000 0.792 180 A N -1.759 121.016 122.820 -0.076 0.000 2.225 180 A HA -0.087 4.324 4.320 0.152 0.000 0.215 180 A C 1.825 179.328 177.584 -0.135 0.000 1.164 180 A CA 1.204 53.173 52.037 -0.113 0.000 0.710 180 A CB -1.200 17.705 19.000 -0.158 0.000 0.780 180 A HN 0.208 nan 8.150 nan 0.000 0.473 181 L N -1.380 119.779 121.223 -0.106 0.000 2.858 181 L HA 0.185 4.617 4.340 0.152 0.000 0.251 181 L C 0.538 177.332 176.870 -0.127 0.000 1.149 181 L CA -0.282 54.467 54.840 -0.152 0.000 0.955 181 L CB 0.175 42.199 42.059 -0.057 0.000 1.289 181 L HN 0.333 nan 8.230 nan 0.000 0.542 182 E N 1.893 122.049 120.200 -0.073 0.000 2.729 182 E HA -0.003 4.438 4.350 0.152 0.000 0.246 182 E C 1.036 177.596 176.600 -0.067 0.000 0.984 182 E CA 0.703 57.074 56.400 -0.047 0.000 0.951 182 E CB 0.327 30.005 29.700 -0.037 0.000 0.914 182 E HN 0.333 nan 8.360 nan 0.000 0.509 183 A N 2.843 125.638 122.820 -0.043 0.000 2.860 183 A HA -0.214 4.197 4.320 0.152 0.000 0.267 183 A C 0.900 178.430 177.584 -0.091 0.000 1.421 183 A CA 0.914 52.926 52.037 -0.041 0.000 0.831 183 A CB -1.953 17.026 19.000 -0.035 0.000 1.041 183 A HN 0.461 nan 8.150 nan 0.000 0.623 184 V N -2.016 117.784 119.914 -0.190 0.000 2.825 184 V HA 0.212 4.424 4.120 0.152 0.000 0.246 184 V C 0.782 176.662 176.094 -0.357 0.000 1.068 184 V CA 1.287 63.370 62.300 -0.362 0.000 1.088 184 V CB -0.215 31.217 31.823 -0.652 0.000 0.733 184 V HN 0.538 nan 8.190 nan 0.000 0.468 185 F N 1.280 121.246 119.950 0.026 0.000 2.436 185 F HA 0.503 5.123 4.527 0.155 0.000 0.340 185 F C 1.050 176.877 175.800 0.045 0.000 1.113 185 F CA -1.386 56.638 58.000 0.040 0.000 1.022 185 F CB 0.885 39.915 39.000 0.050 0.000 1.128 185 F HN -0.031 nan 8.300 nan 0.000 0.466 186 T N -1.659 113.055 114.554 0.267 0.000 2.734 186 T HA 0.019 4.461 4.350 0.152 0.000 0.314 186 T C 0.924 175.735 174.700 0.184 0.000 1.057 186 T CA -0.515 61.689 62.100 0.173 0.000 1.047 186 T CB 0.672 69.630 68.868 0.151 0.000 0.991 186 T HN 0.563 nan 8.240 nan 0.000 0.540 187 D N -0.083 120.416 120.400 0.166 0.000 2.178 187 D HA -0.063 4.668 4.640 0.152 0.000 0.202 187 D C 1.952 178.474 176.300 0.371 0.000 0.974 187 D CA 0.641 54.773 54.000 0.221 0.000 0.841 187 D CB -0.105 40.751 40.800 0.093 0.000 0.953 187 D HN 0.397 nan 8.370 nan 0.000 0.478 188 L N 1.619 123.062 121.223 0.367 0.000 2.046 188 L HA -0.154 4.277 4.340 0.152 0.000 0.208 188 L C 1.986 178.874 176.870 0.031 0.000 1.077 188 L CA 1.722 56.659 54.840 0.162 0.000 0.747 188 L CB -0.347 41.775 42.059 0.106 0.000 0.896 188 L HN -0.083 nan 8.230 nan 0.000 0.432 189 E N -0.481 119.764 120.200 0.073 0.000 2.072 189 E HA -0.214 4.227 4.350 0.152 0.000 0.191 189 E C 2.302 178.873 176.600 -0.048 0.000 0.985 189 E CA 1.562 57.961 56.400 -0.001 0.000 0.801 189 E CB -0.207 29.509 29.700 0.027 0.000 0.750 189 E HN 0.542 nan 8.360 nan 0.000 0.452 190 I N 0.807 121.398 120.570 0.035 0.000 2.286 190 I HA -0.245 4.017 4.170 0.152 0.000 0.248 190 I C 2.442 178.575 176.117 0.027 0.000 1.115 190 I CA 0.507 61.831 61.300 0.040 0.000 1.392 190 I CB -0.104 37.959 38.000 0.105 0.000 1.065 190 I HN 0.150 nan 8.210 nan 0.000 0.418 191 L N 1.224 122.458 121.223 0.018 0.000 1.994 191 L HA -0.146 4.285 4.340 0.152 0.000 0.208 191 L C 2.622 179.526 176.870 0.056 0.000 1.071 191 L CA 2.197 57.020 54.840 -0.028 0.000 0.745 191 L CB -0.786 41.143 42.059 -0.217 0.000 0.892 191 L HN 0.172 nan 8.230 nan 0.000 0.431 192 A N -0.382 122.438 122.820 -0.001 0.000 1.883 192 A HA -0.189 4.223 4.320 0.152 0.000 0.217 192 A C 2.453 180.103 177.584 0.111 0.000 1.186 192 A CA 2.190 54.265 52.037 0.064 0.000 0.624 192 A CB -1.307 17.695 19.000 0.004 0.000 0.822 192 A HN 0.612 nan 8.150 nan 0.000 0.444 193 A N -0.233 122.603 122.820 0.027 0.000 1.902 193 A HA -0.068 4.343 4.320 0.152 0.000 0.217 193 A C 2.147 179.769 177.584 0.063 0.000 1.181 193 A CA 1.556 53.595 52.037 0.003 0.000 0.623 193 A CB -0.573 18.381 19.000 -0.076 0.000 0.818 193 A HN 0.512 nan 8.150 nan 0.000 0.443 194 I N -2.058 118.584 120.570 0.119 0.000 2.252 194 I HA -0.179 4.083 4.170 0.152 0.000 0.245 194 I C 2.364 178.632 176.117 0.251 0.000 1.102 194 I CA 1.376 62.782 61.300 0.177 0.000 1.385 194 I CB -0.362 37.769 38.000 0.218 0.000 1.064 194 I HN 0.424 nan 8.210 nan 0.000 0.414 195 F N 2.109 122.170 119.950 0.185 0.000 2.102 195 F HA -0.200 4.420 4.527 0.155 0.000 0.298 195 F C 2.505 178.383 175.800 0.129 0.000 1.105 195 F CA 1.360 59.491 58.000 0.219 0.000 1.239 195 F CB -0.431 38.742 39.000 0.288 0.000 0.991 195 F HN -0.007 nan 8.300 nan 0.000 0.474 196 A N -0.618 122.245 122.820 0.072 0.000 1.940 196 A HA -0.192 4.220 4.320 0.152 0.000 0.219 196 A C 2.382 179.923 177.584 -0.072 0.000 1.176 196 A CA 2.129 54.135 52.037 -0.052 0.000 0.631 196 A CB -1.277 17.747 19.000 0.039 0.000 0.814 196 A HN 0.448 nan 8.150 nan 0.000 0.446 197 S N -0.393 115.282 115.700 -0.042 0.000 2.368 197 S HA -0.003 4.558 4.470 0.152 0.000 0.224 197 S C 2.316 176.921 174.600 0.009 0.000 1.029 197 S CA 1.108 59.266 58.200 -0.070 0.000 0.988 197 S CB -0.440 62.712 63.200 -0.081 0.000 0.838 197 S HN 0.809 nan 8.310 nan 0.000 0.462 198 A N 1.671 124.466 122.820 -0.041 0.000 1.933 198 A HA -0.031 4.380 4.320 0.152 0.000 0.218 198 A C 2.010 179.577 177.584 -0.028 0.000 1.175 198 A CA 1.468 53.474 52.037 -0.052 0.000 0.628 198 A CB -0.691 18.289 19.000 -0.033 0.000 0.814 198 A HN 0.695 nan 8.150 nan 0.000 0.444 199 I N -3.359 117.106 120.570 -0.174 0.000 3.956 199 I HA 0.093 4.354 4.170 0.152 0.000 0.333 199 I C 1.848 177.889 176.117 -0.125 0.000 1.302 199 I CA 0.606 61.798 61.300 -0.180 0.000 1.122 199 I CB -0.486 37.235 38.000 -0.465 0.000 1.013 199 I HN 0.471 nan 8.210 nan 0.000 0.405 200 H N 0.956 119.943 119.070 -0.137 0.000 2.489 200 H HA -0.133 4.520 4.556 0.162 0.000 0.295 200 H C 0.136 175.266 175.328 -0.330 0.000 1.082 200 H CA 1.637 57.605 56.048 -0.133 0.000 1.295 200 H CB -0.118 29.599 29.762 -0.074 0.000 1.380 200 H HN 0.426 nan 8.280 nan 0.000 0.548 201 D N 0.818 120.697 120.400 -0.867 0.000 2.556 201 D HA 0.101 4.833 4.640 0.152 0.000 0.237 201 D C -0.032 175.800 176.300 -0.779 0.000 1.296 201 D CA -0.281 53.065 54.000 -1.091 0.000 0.807 201 D CB 0.906 41.445 40.800 -0.434 0.000 1.084 201 D HN 0.115 nan 8.370 nan 0.000 0.510 202 V N 1.708 121.148 119.914 -0.790 0.000 2.644 202 V HA -0.063 4.148 4.120 0.152 0.000 0.305 202 V C 0.653 176.520 176.094 -0.378 0.000 1.053 202 V CA 1.051 62.693 62.300 -1.097 0.000 1.186 202 V CB 0.540 31.992 31.823 -0.617 0.000 0.895 202 V HN 0.392 nan 8.190 nan 0.000 0.490 203 D N 3.228 123.411 120.400 -0.362 0.000 2.907 203 D HA -0.215 4.516 4.640 0.152 0.000 0.226 203 D C 0.072 176.290 176.300 -0.137 0.000 1.141 203 D CA 1.230 55.215 54.000 -0.024 0.000 0.779 203 D CB -1.526 39.384 40.800 0.184 0.000 1.095 203 D HN 0.892 nan 8.370 nan 0.000 0.430 204 H N 0.142 119.028 119.070 -0.307 0.000 2.848 204 H HA 0.168 4.822 4.556 0.163 0.000 0.317 204 H C -1.479 173.589 175.328 -0.434 0.000 1.046 204 H CA -0.515 55.437 56.048 -0.161 0.000 1.470 204 H CB 1.324 31.054 29.762 -0.054 0.000 1.483 204 H HN 0.134 nan 8.280 nan 0.000 0.548 205 P HA 0.050 nan 4.420 nan 0.000 0.241 205 P C 0.679 178.059 177.300 0.134 0.000 1.191 205 P CA 1.218 64.317 63.100 -0.001 0.000 0.771 205 P CB 0.529 32.237 31.700 0.013 0.000 0.929 206 G N -0.335 108.671 108.800 0.343 0.000 2.141 206 G HA2 -0.170 3.881 3.960 0.152 0.000 0.242 206 G HA3 -0.170 3.881 3.960 0.152 0.000 0.242 206 G C 0.058 175.031 174.900 0.122 0.000 0.982 206 G CA 0.104 45.357 45.100 0.255 0.000 0.662 206 G HN 0.563 nan 8.290 nan 0.000 0.527 207 V N -1.906 118.037 119.914 0.049 0.000 3.040 207 V HA 0.955 5.167 4.120 0.152 0.000 0.312 207 V C 0.571 176.639 176.094 -0.044 0.000 1.115 207 V CA -0.161 62.057 62.300 -0.137 0.000 0.998 207 V CB 1.530 33.084 31.823 -0.447 0.000 1.042 207 V HN 1.414 nan 8.190 nan 0.000 0.433 208 S N 1.403 117.067 115.700 -0.061 0.000 2.614 208 S HA 0.267 4.829 4.470 0.152 0.000 0.265 208 S C 0.784 175.398 174.600 0.024 0.000 1.303 208 S CA -0.150 58.039 58.200 -0.019 0.000 1.000 208 S CB 0.535 63.701 63.200 -0.057 0.000 0.935 208 S HN 0.803 nan 8.310 nan 0.000 0.551 209 N N 0.823 119.523 118.700 -0.001 0.000 2.104 209 N HA -0.163 4.668 4.740 0.152 0.000 0.190 209 N C 1.709 177.236 175.510 0.030 0.000 1.024 209 N CA 1.544 54.594 53.050 -0.001 0.000 0.853 209 N CB -0.644 37.839 38.487 -0.007 0.000 1.008 209 N HN 0.753 nan 8.380 nan 0.000 0.424 210 Q N 0.323 120.146 119.800 0.038 0.000 2.124 210 Q HA -0.048 4.383 4.340 0.152 0.000 0.202 210 Q C 1.795 177.828 176.000 0.056 0.000 0.977 210 Q CA 1.093 56.917 55.803 0.034 0.000 0.850 210 Q CB -0.530 28.224 28.738 0.026 0.000 0.901 210 Q HN 0.396 nan 8.270 nan 0.000 0.429 211 F N -0.289 119.630 119.950 -0.053 0.000 2.113 211 F HA -0.115 4.494 4.527 0.137 0.000 0.297 211 F C 1.529 177.304 175.800 -0.042 0.000 1.103 211 F CA 1.254 59.227 58.000 -0.046 0.000 1.248 211 F CB -0.091 38.879 39.000 -0.050 0.000 0.999 211 F HN 0.082 nan 8.300 nan 0.000 0.475 212 L N -0.067 121.244 121.223 0.147 0.000 2.131 212 L HA -0.231 4.201 4.340 0.152 0.000 0.210 212 L C 2.375 179.208 176.870 -0.061 0.000 1.092 212 L CA 1.271 56.129 54.840 0.030 0.000 0.759 212 L CB -0.715 41.363 42.059 0.031 0.000 0.903 212 L HN 0.222 nan 8.230 nan 0.000 0.435 213 I N -0.214 120.329 120.570 -0.046 0.000 2.233 213 I HA -0.233 4.028 4.170 0.152 0.000 0.243 213 I C 2.185 178.247 176.117 -0.092 0.000 1.093 213 I CA 0.967 62.235 61.300 -0.053 0.000 1.380 213 I CB -0.405 37.580 38.000 -0.025 0.000 1.067 213 I HN 0.304 nan 8.210 nan 0.000 0.413 214 N N 0.592 119.213 118.700 -0.131 0.000 2.166 214 N HA -0.147 4.684 4.740 0.152 0.000 0.186 214 N C 1.818 177.207 175.510 -0.201 0.000 1.019 214 N CA 2.047 55.002 53.050 -0.158 0.000 0.856 214 N CB -0.643 37.734 38.487 -0.182 0.000 0.993 214 N HN 0.461 nan 8.380 nan 0.000 0.426 215 T N -1.889 112.494 114.554 -0.285 0.000 3.148 215 T HA 0.056 4.498 4.350 0.152 0.000 0.253 215 T C 0.217 174.828 174.700 -0.149 0.000 1.134 215 T CA -0.166 61.777 62.100 -0.262 0.000 1.051 215 T CB -0.113 68.527 68.868 -0.380 0.000 0.959 215 T HN 0.027 nan 8.240 nan 0.000 0.525 216 N N 1.722 120.352 118.700 -0.116 0.000 2.758 216 N HA -0.150 4.681 4.740 0.152 0.000 0.248 216 N C 0.004 175.473 175.510 -0.069 0.000 1.076 216 N CA 0.916 53.920 53.050 -0.077 0.000 0.696 216 N CB -2.142 36.306 38.487 -0.065 0.000 0.979 216 N HN 0.908 nan 8.380 nan 0.000 0.550 217 S N -1.437 114.220 115.700 -0.072 0.000 2.584 217 S HA 0.136 4.697 4.470 0.152 0.000 0.270 217 S C 1.366 175.933 174.600 -0.054 0.000 1.346 217 S CA -0.152 58.014 58.200 -0.055 0.000 1.018 217 S CB 1.952 65.127 63.200 -0.042 0.000 0.899 217 S HN 0.361 nan 8.310 nan 0.000 0.542 218 E N 0.167 120.333 120.200 -0.055 0.000 2.130 218 E HA -0.187 4.255 4.350 0.152 0.000 0.196 218 E C 1.600 178.147 176.600 -0.089 0.000 0.998 218 E CA 1.049 57.409 56.400 -0.067 0.000 0.806 218 E CB -0.157 29.508 29.700 -0.059 0.000 0.738 218 E HN 0.647 nan 8.360 nan 0.000 0.459 219 L N 0.682 121.852 121.223 -0.089 0.000 2.017 219 L HA -0.130 4.301 4.340 0.152 0.000 0.208 219 L C 2.374 179.243 176.870 -0.001 0.000 1.073 219 L CA 2.130 56.924 54.840 -0.077 0.000 0.745 219 L CB -1.056 40.925 42.059 -0.130 0.000 0.894 219 L HN 0.206 nan 8.230 nan 0.000 0.432 220 A N -1.245 121.570 122.820 -0.009 0.000 1.969 220 A HA -0.132 4.279 4.320 0.152 0.000 0.218 220 A C 2.266 179.847 177.584 -0.005 0.000 1.169 220 A CA 1.414 53.460 52.037 0.015 0.000 0.635 220 A CB -0.635 18.359 19.000 -0.011 0.000 0.810 220 A HN 0.430 nan 8.150 nan 0.000 0.445 221 L N -1.679 119.517 121.223 -0.044 0.000 2.156 221 L HA -0.136 4.295 4.340 0.152 0.000 0.208 221 L C 2.679 179.493 176.870 -0.093 0.000 1.095 221 L CA 1.445 56.251 54.840 -0.056 0.000 0.770 221 L CB -0.402 41.622 42.059 -0.060 0.000 0.914 221 L HN 0.484 nan 8.230 nan 0.000 0.439 222 M N -0.567 118.929 119.600 -0.173 0.000 2.200 222 M HA -0.172 4.399 4.480 0.152 0.000 0.265 222 M C 1.256 177.320 176.300 -0.393 0.000 1.066 222 M CA 1.892 56.987 55.300 -0.341 0.000 1.127 222 M CB -0.293 31.984 32.600 -0.539 0.000 1.379 222 M HN 0.086 nan 8.290 nan 0.000 0.420 223 Y N 0.861 121.153 120.300 -0.012 0.000 2.571 223 Y HA 0.353 4.979 4.550 0.128 0.000 0.275 223 Y C 0.260 176.157 175.900 -0.006 0.000 1.179 223 Y CA -0.762 57.336 58.100 -0.004 0.000 1.242 223 Y CB -0.746 37.710 38.460 -0.007 0.000 1.126 223 Y HN 0.322 nan 8.280 nan 0.000 0.524 224 N N 1.292 120.044 118.700 0.087 0.000 2.725 224 N HA -0.241 4.590 4.740 0.152 0.000 0.251 224 N C -0.612 174.933 175.510 0.058 0.000 1.031 224 N CA 1.336 54.419 53.050 0.055 0.000 0.720 224 N CB -1.113 37.405 38.487 0.051 0.000 0.930 224 N HN 0.482 nan 8.380 nan 0.000 0.543 225 D N -2.386 118.049 120.400 0.058 0.000 3.018 225 D HA -0.173 4.559 4.640 0.152 0.000 0.224 225 D C -0.653 175.671 176.300 0.040 0.000 1.185 225 D CA 1.532 55.555 54.000 0.039 0.000 0.858 225 D CB -1.397 39.414 40.800 0.018 0.000 1.112 225 D HN 0.499 nan 8.370 nan 0.000 0.415 226 S N -0.331 115.404 115.700 0.058 0.000 2.438 226 S HA 0.399 4.961 4.470 0.152 0.000 0.316 226 S C 0.463 175.066 174.600 0.006 0.000 1.084 226 S CA -0.473 57.749 58.200 0.037 0.000 1.107 226 S CB 1.926 65.153 63.200 0.045 0.000 0.981 226 S HN 0.165 nan 8.310 nan 0.000 0.466 227 S N 1.399 117.093 115.700 -0.010 0.000 3.491 227 S HA -0.147 4.415 4.470 0.152 0.000 0.371 227 S C 1.449 175.979 174.600 -0.117 0.000 0.980 227 S CA 0.431 58.605 58.200 -0.043 0.000 1.204 227 S CB -1.734 61.441 63.200 -0.042 0.000 0.915 227 S HN 0.634 nan 8.310 nan 0.000 0.482 228 V N 0.665 120.534 119.914 -0.075 0.000 2.220 228 V HA -0.304 3.907 4.120 0.152 0.000 0.250 228 V C 2.295 178.262 176.094 -0.211 0.000 1.056 228 V CA 2.639 64.890 62.300 -0.080 0.000 1.016 228 V CB -0.573 31.247 31.823 -0.005 0.000 0.639 228 V HN 0.686 nan 8.190 nan 0.000 0.446 229 L N -0.616 120.470 121.223 -0.229 0.000 2.017 229 L HA -0.211 4.221 4.340 0.152 0.000 0.208 229 L C 2.683 179.168 176.870 -0.641 0.000 1.073 229 L CA 1.692 56.266 54.840 -0.443 0.000 0.745 229 L CB -0.654 41.181 42.059 -0.373 0.000 0.894 229 L HN 0.339 nan 8.230 nan 0.000 0.432 230 E N 0.050 120.104 120.200 -0.242 0.000 2.085 230 E HA -0.194 4.247 4.350 0.152 0.000 0.194 230 E C 1.993 178.492 176.600 -0.168 0.000 0.994 230 E CA 1.027 57.405 56.400 -0.038 0.000 0.801 230 E CB -0.295 29.430 29.700 0.041 0.000 0.743 230 E HN 0.351 nan 8.360 nan 0.000 0.453 231 N N -0.141 118.351 118.700 -0.347 0.000 2.120 231 N HA -0.183 4.649 4.740 0.152 0.000 0.188 231 N C 1.822 177.065 175.510 -0.444 0.000 1.024 231 N CA 1.291 54.030 53.050 -0.518 0.000 0.852 231 N CB -0.321 37.454 38.487 -1.186 0.000 1.003 231 N HN 0.269 nan 8.380 nan 0.000 0.424 232 H N 0.950 119.684 119.070 -0.561 0.000 2.321 232 H HA -0.072 4.550 4.556 0.110 0.000 0.300 232 H C 1.838 177.071 175.328 -0.159 0.000 1.087 232 H CA 1.818 57.725 56.048 -0.235 0.000 1.319 232 H CB -0.193 29.438 29.762 -0.218 0.000 1.379 232 H HN 0.312 nan 8.280 nan 0.000 0.501 233 H N -0.056 118.909 119.070 -0.175 0.000 2.352 233 H HA -0.124 4.522 4.556 0.151 0.000 0.299 233 H C 2.657 177.843 175.328 -0.237 0.000 1.097 233 H CA 1.501 57.408 56.048 -0.235 0.000 1.311 233 H CB -0.533 29.138 29.762 -0.150 0.000 1.377 233 H HN 0.360 nan 8.280 nan 0.000 0.504 234 L N 0.058 121.251 121.223 -0.050 0.000 2.017 234 L HA -0.139 4.292 4.340 0.152 0.000 0.208 234 L C 2.911 179.772 176.870 -0.016 0.000 1.073 234 L CA 0.990 55.774 54.840 -0.093 0.000 0.745 234 L CB -0.547 41.548 42.059 0.060 0.000 0.894 234 L HN 0.226 nan 8.230 nan 0.000 0.432 235 A N -0.343 122.515 122.820 0.065 0.000 1.883 235 A HA -0.180 4.232 4.320 0.152 0.000 0.217 235 A C 2.293 179.917 177.584 0.066 0.000 1.186 235 A CA 2.083 54.213 52.037 0.155 0.000 0.624 235 A CB -0.900 18.216 19.000 0.194 0.000 0.822 235 A HN 0.220 nan 8.150 nan 0.000 0.444 236 V N -0.156 119.685 119.914 -0.122 0.000 2.358 236 V HA -0.138 4.073 4.120 0.152 0.000 0.246 236 V C 2.831 178.877 176.094 -0.080 0.000 1.047 236 V CA 1.816 64.030 62.300 -0.144 0.000 1.035 236 V CB -1.535 30.110 31.823 -0.297 0.000 0.658 236 V HN 0.619 nan 8.190 nan 0.000 0.452 237 G N -0.340 108.385 108.800 -0.125 0.000 2.446 237 G HA2 -0.258 3.794 3.960 0.152 0.000 0.217 237 G HA3 -0.258 3.794 3.960 0.152 0.000 0.217 237 G C 1.430 176.409 174.900 0.131 0.000 1.168 237 G CA 1.049 46.090 45.100 -0.099 0.000 0.771 237 G HN 0.441 nan 8.290 nan 0.000 0.551 238 F N 1.015 121.104 119.950 0.233 0.000 2.163 238 F HA 0.130 4.749 4.527 0.152 0.000 0.297 238 F C 2.492 178.393 175.800 0.167 0.000 1.094 238 F CA 1.229 59.377 58.000 0.246 0.000 1.290 238 F CB -0.447 38.663 39.000 0.182 0.000 1.017 238 F HN 0.051 nan 8.300 nan 0.000 0.483 239 K N 1.031 121.608 120.400 0.295 0.000 2.103 239 K HA -0.122 4.289 4.320 0.152 0.000 0.207 239 K C 1.812 178.493 176.600 0.136 0.000 1.048 239 K CA 1.346 57.738 56.287 0.174 0.000 0.930 239 K CB -0.698 31.868 32.500 0.109 0.000 0.716 239 K HN 0.277 nan 8.250 nan 0.000 0.444 240 L N 0.447 121.747 121.223 0.127 0.000 2.362 240 L HA -0.095 4.337 4.340 0.152 0.000 0.219 240 L C 1.903 178.934 176.870 0.268 0.000 1.134 240 L CA 0.486 55.388 54.840 0.104 0.000 0.807 240 L CB -0.330 41.700 42.059 -0.047 0.000 0.927 240 L HN 0.185 nan 8.230 nan 0.000 0.447 241 L N -0.788 120.608 121.223 0.287 0.000 2.201 241 L HA -0.199 4.232 4.340 0.152 0.000 0.212 241 L C 2.256 179.184 176.870 0.096 0.000 1.105 241 L CA 0.998 55.920 54.840 0.136 0.000 0.775 241 L CB -0.338 41.750 42.059 0.049 0.000 0.913 241 L HN 0.346 nan 8.230 nan 0.000 0.440 242 Q N -0.347 119.516 119.800 0.105 0.000 2.472 242 Q HA -0.010 4.421 4.340 0.152 0.000 0.208 242 Q C 0.386 176.425 176.000 0.064 0.000 0.958 242 Q CA 0.282 56.129 55.803 0.073 0.000 0.932 242 Q CB 0.191 28.972 28.738 0.072 0.000 1.007 242 Q HN 0.520 nan 8.270 nan 0.000 0.508 243 E N 1.168 121.413 120.200 0.074 0.000 2.376 243 E HA 0.022 4.463 4.350 0.152 0.000 0.254 243 E C -0.294 176.339 176.600 0.055 0.000 1.213 243 E CA -0.377 56.059 56.400 0.060 0.000 0.945 243 E CB 0.454 30.188 29.700 0.056 0.000 1.057 243 E HN 0.109 nan 8.360 nan 0.000 0.479 244 E N 1.667 121.894 120.200 0.045 0.000 2.558 244 E HA -0.238 4.204 4.350 0.152 0.000 0.255 244 E C -0.155 176.469 176.600 0.040 0.000 0.968 244 E CA 0.357 56.779 56.400 0.037 0.000 0.939 244 E CB -0.024 29.695 29.700 0.031 0.000 0.921 244 E HN 0.582 nan 8.360 nan 0.000 0.477 245 N N 3.493 122.212 118.700 0.032 0.000 2.698 245 N HA -0.265 4.566 4.740 0.152 0.000 0.258 245 N C -0.329 175.206 175.510 0.041 0.000 0.978 245 N CA 0.310 53.377 53.050 0.029 0.000 0.777 245 N CB -0.884 37.619 38.487 0.026 0.000 0.907 245 N HN 0.450 nan 8.380 nan 0.000 0.543 246 C N -0.623 118.706 119.300 0.048 0.000 3.580 246 C HA 0.126 4.677 4.460 0.152 0.000 0.337 246 C C 0.615 175.591 174.990 -0.023 0.000 1.412 246 C CA -0.325 58.748 59.018 0.092 0.000 1.797 246 C CB -0.232 27.617 27.740 0.181 0.000 2.470 246 C HN 0.540 nan 8.230 nan 0.000 0.691 247 D N 2.379 122.744 120.400 -0.059 0.000 2.441 247 D HA 0.080 4.811 4.640 0.152 0.000 0.243 247 D C 1.325 177.485 176.300 -0.234 0.000 1.257 247 D CA -0.043 53.869 54.000 -0.146 0.000 1.027 247 D CB -0.091 40.678 40.800 -0.052 0.000 1.084 247 D HN 0.625 nan 8.370 nan 0.000 0.514 248 I N -0.795 119.474 120.570 -0.502 0.000 3.001 248 I HA -0.041 4.221 4.170 0.152 0.000 0.268 248 I C 0.396 176.263 176.117 -0.415 0.000 1.267 248 I CA 0.601 61.599 61.300 -0.502 0.000 1.472 248 I CB -0.285 37.294 38.000 -0.702 0.000 1.089 248 I HN 0.012 nan 8.210 nan 0.000 0.468 249 F N 2.249 122.096 119.950 -0.172 0.000 2.639 249 F HA 0.210 4.827 4.527 0.150 0.000 0.300 249 F C 2.258 178.006 175.800 -0.087 0.000 1.109 249 F CA -0.749 57.156 58.000 -0.158 0.000 1.335 249 F CB -0.732 38.129 39.000 -0.231 0.000 1.014 249 F HN 0.226 nan 8.300 nan 0.000 0.537 250 Q N -0.055 119.779 119.800 0.057 0.000 2.181 250 Q HA -0.174 4.258 4.340 0.152 0.000 0.205 250 Q C 0.402 176.437 176.000 0.058 0.000 0.980 250 Q CA 1.639 57.468 55.803 0.045 0.000 0.862 250 Q CB -0.380 28.368 28.738 0.018 0.000 0.905 250 Q HN 0.223 nan 8.270 nan 0.000 0.429 251 N N 0.348 119.096 118.700 0.080 0.000 2.320 251 N HA 0.221 5.053 4.740 0.152 0.000 0.237 251 N C -1.017 174.559 175.510 0.109 0.000 1.129 251 N CA -0.013 53.088 53.050 0.085 0.000 0.854 251 N CB 0.476 39.016 38.487 0.088 0.000 1.083 251 N HN 0.132 nan 8.380 nan 0.000 0.504 252 L N 0.551 121.832 121.223 0.097 0.000 2.344 252 L HA 0.318 4.750 4.340 0.152 0.000 0.272 252 L C 1.204 178.097 176.870 0.037 0.000 1.035 252 L CA -0.411 54.476 54.840 0.079 0.000 0.807 252 L CB 1.290 43.349 42.059 -0.001 0.000 1.237 252 L HN 0.083 nan 8.230 nan 0.000 0.442 253 T N -1.563 113.010 114.554 0.031 0.000 2.788 253 T HA 0.155 4.596 4.350 0.152 0.000 0.287 253 T C 1.109 175.797 174.700 -0.019 0.000 1.007 253 T CA -0.329 61.777 62.100 0.010 0.000 1.005 253 T CB 0.556 69.431 68.868 0.013 0.000 1.012 253 T HN 0.636 nan 8.240 nan 0.000 0.530 254 K N 0.554 120.941 120.400 -0.023 0.000 2.063 254 K HA -0.191 4.221 4.320 0.152 0.000 0.208 254 K C 1.943 178.509 176.600 -0.057 0.000 1.048 254 K CA 1.545 57.809 56.287 -0.040 0.000 0.928 254 K CB -0.182 32.299 32.500 -0.032 0.000 0.713 254 K HN 0.553 nan 8.250 nan 0.000 0.442 255 K N 0.879 121.252 120.400 -0.045 0.000 2.057 255 K HA -0.141 4.270 4.320 0.152 0.000 0.207 255 K C 2.200 178.758 176.600 -0.070 0.000 1.049 255 K CA 1.670 57.925 56.287 -0.053 0.000 0.931 255 K CB -0.253 32.226 32.500 -0.035 0.000 0.714 255 K HN 0.300 nan 8.250 nan 0.000 0.440 256 Q N 0.350 120.114 119.800 -0.061 0.000 2.084 256 Q HA -0.058 4.373 4.340 0.152 0.000 0.202 256 Q C 2.238 178.132 176.000 -0.177 0.000 0.978 256 Q CA 1.276 57.025 55.803 -0.089 0.000 0.844 256 Q CB -0.141 28.569 28.738 -0.046 0.000 0.898 256 Q HN 0.266 nan 8.270 nan 0.000 0.426 257 R N 0.579 120.975 120.500 -0.173 0.000 2.073 257 R HA -0.148 4.283 4.340 0.152 0.000 0.234 257 R C 2.315 178.488 176.300 -0.212 0.000 1.134 257 R CA 1.445 57.406 56.100 -0.230 0.000 0.952 257 R CB -0.130 30.075 30.300 -0.158 0.000 0.850 257 R HN 0.379 nan 8.270 nan 0.000 0.433 258 Q N -0.323 119.384 119.800 -0.155 0.000 2.119 258 Q HA -0.122 4.309 4.340 0.152 0.000 0.201 258 Q C 2.226 178.140 176.000 -0.144 0.000 0.972 258 Q CA 1.436 57.153 55.803 -0.143 0.000 0.847 258 Q CB -0.107 28.563 28.738 -0.113 0.000 0.903 258 Q HN 0.187 nan 8.270 nan 0.000 0.433 259 S N 0.886 116.502 115.700 -0.140 0.000 2.343 259 S HA -0.144 4.418 4.470 0.152 0.000 0.219 259 S C 1.905 176.439 174.600 -0.110 0.000 1.033 259 S CA 0.991 59.113 58.200 -0.129 0.000 1.014 259 S CB -0.264 62.874 63.200 -0.103 0.000 0.915 259 S HN 0.326 nan 8.310 nan 0.000 0.435 260 L N 2.189 123.311 121.223 -0.168 0.000 1.990 260 L HA -0.094 4.337 4.340 0.152 0.000 0.213 260 L C 2.503 179.319 176.870 -0.091 0.000 1.072 260 L CA 2.337 57.060 54.840 -0.194 0.000 0.755 260 L CB -0.715 41.075 42.059 -0.449 0.000 0.889 260 L HN 0.307 nan 8.230 nan 0.000 0.432 261 R N -0.209 120.206 120.500 -0.142 0.000 2.113 261 R HA -0.282 4.149 4.340 0.152 0.000 0.244 261 R C 2.516 178.833 176.300 0.028 0.000 1.142 261 R CA 2.369 58.413 56.100 -0.093 0.000 0.953 261 R CB -0.392 29.736 30.300 -0.285 0.000 0.860 261 R HN 0.455 nan 8.270 nan 0.000 0.438 262 K N 0.000 120.392 120.400 -0.014 0.000 2.057 262 K HA -0.150 4.262 4.320 0.152 0.000 0.207 262 K C 2.170 178.851 176.600 0.135 0.000 1.049 262 K CA 1.859 58.170 56.287 0.040 0.000 0.931 262 K CB -0.044 32.440 32.500 -0.026 0.000 0.714 262 K HN 0.242 nan 8.250 nan 0.000 0.440 263 M N 0.245 119.930 119.600 0.142 0.000 2.132 263 M HA -0.147 4.424 4.480 0.152 0.000 0.263 263 M C 2.154 178.543 176.300 0.148 0.000 1.065 263 M CA 1.136 56.541 55.300 0.176 0.000 1.122 263 M CB -0.089 32.597 32.600 0.143 0.000 1.365 263 M HN -0.011 nan 8.290 nan 0.000 0.411 264 V N 0.859 120.890 119.914 0.195 0.000 2.343 264 V HA -0.264 3.947 4.120 0.152 0.000 0.247 264 V C 2.216 178.441 176.094 0.217 0.000 1.051 264 V CA 1.700 64.145 62.300 0.243 0.000 1.036 264 V CB -0.534 31.548 31.823 0.432 0.000 0.654 264 V HN 0.418 nan 8.190 nan 0.000 0.451 265 I N -0.037 120.697 120.570 0.273 0.000 2.142 265 I HA -0.237 4.025 4.170 0.152 0.000 0.240 265 I C 2.333 178.529 176.117 0.132 0.000 1.078 265 I CA 1.709 63.142 61.300 0.221 0.000 1.343 265 I CB -0.541 37.585 38.000 0.210 0.000 1.046 265 I HN 0.299 nan 8.210 nan 0.000 0.405 266 D N 0.971 121.444 120.400 0.123 0.000 2.133 266 D HA -0.171 4.561 4.640 0.152 0.000 0.195 266 D C 2.180 178.507 176.300 0.046 0.000 0.997 266 D CA 1.403 55.453 54.000 0.083 0.000 0.840 266 D CB -0.179 40.681 40.800 0.099 0.000 0.947 266 D HN 0.337 nan 8.370 nan 0.000 0.452 267 I N 0.118 120.717 120.570 0.048 0.000 2.110 267 I HA -0.227 4.034 4.170 0.152 0.000 0.236 267 I C 2.442 178.576 176.117 0.028 0.000 1.068 267 I CA 0.619 61.930 61.300 0.018 0.000 1.333 267 I CB -0.366 37.642 38.000 0.013 0.000 1.054 267 I HN -0.115 nan 8.210 nan 0.000 0.402 268 V N 1.316 121.262 119.914 0.053 0.000 2.324 268 V HA -0.296 3.915 4.120 0.152 0.000 0.250 268 V C 2.382 178.521 176.094 0.075 0.000 1.060 268 V CA 1.749 64.094 62.300 0.075 0.000 1.042 268 V CB -0.663 31.203 31.823 0.070 0.000 0.650 268 V HN 0.392 nan 8.190 nan 0.000 0.450 269 L N 0.015 121.271 121.223 0.055 0.000 2.265 269 L HA -0.103 4.328 4.340 0.152 0.000 0.215 269 L C 2.484 179.366 176.870 0.020 0.000 1.117 269 L CA 1.162 56.024 54.840 0.037 0.000 0.782 269 L CB -0.607 41.470 42.059 0.031 0.000 0.914 269 L HN 0.388 nan 8.230 nan 0.000 0.441 270 A N -0.405 122.417 122.820 0.003 0.000 2.167 270 A HA -0.091 4.321 4.320 0.152 0.000 0.214 270 A C 2.176 179.706 177.584 -0.091 0.000 1.151 270 A CA 1.315 53.319 52.037 -0.054 0.000 0.735 270 A CB -0.587 18.369 19.000 -0.074 0.000 0.802 270 A HN 0.472 nan 8.150 nan 0.000 0.467 271 T N -2.446 112.117 114.554 0.015 0.000 3.148 271 T HA 0.027 4.469 4.350 0.152 0.000 0.253 271 T C 0.380 175.163 174.700 0.139 0.000 1.134 271 T CA 0.351 62.511 62.100 0.101 0.000 1.051 271 T CB -0.390 68.606 68.868 0.213 0.000 0.959 271 T HN 0.265 nan 8.240 nan 0.000 0.525 272 D N 1.451 121.902 120.400 0.084 0.000 2.346 272 D HA 0.089 4.820 4.640 0.152 0.000 0.260 272 D C 1.258 177.621 176.300 0.105 0.000 1.252 272 D CA -0.439 53.619 54.000 0.097 0.000 0.895 272 D CB 0.636 41.470 40.800 0.057 0.000 1.097 272 D HN -0.061 nan 8.370 nan 0.000 0.489 273 M N 2.569 122.263 119.600 0.157 0.000 2.260 273 M HA -0.187 4.384 4.480 0.152 0.000 0.261 273 M C 1.925 178.330 176.300 0.176 0.000 1.066 273 M CA 1.031 56.446 55.300 0.193 0.000 1.082 273 M CB -1.200 31.509 32.600 0.182 0.000 1.388 273 M HN 0.529 nan 8.290 nan 0.000 0.419 274 S N -0.981 114.792 115.700 0.121 0.000 2.515 274 S HA -0.042 4.520 4.470 0.152 0.000 0.231 274 S C 1.569 176.223 174.600 0.091 0.000 0.987 274 S CA 0.549 58.810 58.200 0.102 0.000 0.936 274 S CB -0.079 63.163 63.200 0.069 0.000 0.766 274 S HN 0.318 nan 8.310 nan 0.000 0.528 275 K N 0.457 120.903 120.400 0.077 0.000 2.367 275 K HA 0.154 4.565 4.320 0.152 0.000 0.194 275 K C 1.474 178.093 176.600 0.030 0.000 1.027 275 K CA 0.468 56.774 56.287 0.032 0.000 1.075 275 K CB -0.467 32.027 32.500 -0.010 0.000 0.845 275 K HN 0.616 nan 8.250 nan 0.000 0.529 276 H N 1.971 121.045 119.070 0.007 0.000 2.252 276 H HA -0.110 4.537 4.556 0.152 0.000 0.292 276 H C 1.933 177.305 175.328 0.074 0.000 1.082 276 H CA 2.216 58.301 56.048 0.062 0.000 1.229 276 H CB 0.105 29.981 29.762 0.191 0.000 1.353 276 H HN -0.098 nan 8.280 nan 0.000 0.488 277 M N 0.403 119.957 119.600 -0.075 0.000 2.110 277 M HA -0.217 4.355 4.480 0.152 0.000 0.257 277 M C 1.919 178.150 176.300 -0.115 0.000 1.071 277 M CA 1.585 56.812 55.300 -0.121 0.000 1.096 277 M CB -1.054 31.562 32.600 0.027 0.000 1.300 277 M HN 0.433 nan 8.290 nan 0.000 0.411 278 N N 0.457 119.124 118.700 -0.054 0.000 2.453 278 N HA -0.092 4.739 4.740 0.152 0.000 0.183 278 N C 1.627 177.101 175.510 -0.060 0.000 1.041 278 N CA 0.664 53.688 53.050 -0.043 0.000 0.900 278 N CB -0.192 38.286 38.487 -0.016 0.000 0.961 278 N HN 0.257 nan 8.380 nan 0.000 0.443 279 L N 0.085 121.253 121.223 -0.092 0.000 2.209 279 L HA 0.121 4.552 4.340 0.152 0.000 0.207 279 L C 1.784 178.606 176.870 -0.080 0.000 1.094 279 L CA 0.856 55.644 54.840 -0.087 0.000 0.790 279 L CB -0.294 41.692 42.059 -0.123 0.000 0.932 279 L HN -0.018 nan 8.230 nan 0.000 0.447 280 L N -0.290 120.851 121.223 -0.138 0.000 2.162 280 L HA 0.180 4.612 4.340 0.152 0.000 0.205 280 L C 2.467 179.299 176.870 -0.063 0.000 1.086 280 L CA 1.744 56.519 54.840 -0.108 0.000 0.778 280 L CB -0.908 41.022 42.059 -0.215 0.000 0.928 280 L HN 0.217 nan 8.230 nan 0.000 0.446 281 A N -0.676 122.104 122.820 -0.067 0.000 1.908 281 A HA -0.220 4.191 4.320 0.152 0.000 0.218 281 A C 1.970 179.539 177.584 -0.025 0.000 1.181 281 A CA 2.009 54.025 52.037 -0.036 0.000 0.627 281 A CB -0.737 18.245 19.000 -0.030 0.000 0.818 281 A HN 0.531 nan 8.150 nan 0.000 0.445 282 D N -0.691 119.692 120.400 -0.027 0.000 2.224 282 D HA -0.069 4.662 4.640 0.152 0.000 0.205 282 D C 1.798 178.090 176.300 -0.014 0.000 0.965 282 D CA 0.954 54.943 54.000 -0.019 0.000 0.852 282 D CB -0.155 40.632 40.800 -0.020 0.000 0.947 282 D HN 0.389 nan 8.370 nan 0.000 0.494 283 L N 1.346 122.562 121.223 -0.011 0.000 2.109 283 L HA -0.085 4.346 4.340 0.152 0.000 0.207 283 L C 1.899 178.767 176.870 -0.003 0.000 1.086 283 L CA 1.641 56.484 54.840 0.004 0.000 0.760 283 L CB -0.203 41.872 42.059 0.027 0.000 0.910 283 L HN -0.210 nan 8.230 nan 0.000 0.437 284 K N -1.109 119.287 120.400 -0.007 0.000 2.025 284 K HA -0.091 4.320 4.320 0.152 0.000 0.207 284 K C 1.848 178.441 176.600 -0.013 0.000 1.049 284 K CA 1.755 58.037 56.287 -0.008 0.000 0.933 284 K CB -0.480 32.018 32.500 -0.005 0.000 0.714 284 K HN 0.332 nan 8.250 nan 0.000 0.438 285 T N 1.807 116.353 114.554 -0.012 0.000 2.869 285 T HA -0.168 4.273 4.350 0.152 0.000 0.270 285 T C 1.606 176.295 174.700 -0.017 0.000 1.082 285 T CA 1.244 63.336 62.100 -0.013 0.000 1.123 285 T CB -0.061 68.801 68.868 -0.011 0.000 0.856 285 T HN 0.270 nan 8.240 nan 0.000 0.499 286 M N 0.493 120.082 119.600 -0.019 0.000 2.435 286 M HA 0.029 4.601 4.480 0.152 0.000 0.265 286 M C 1.801 178.080 176.300 -0.035 0.000 1.104 286 M CA 0.850 56.135 55.300 -0.025 0.000 1.140 286 M CB 0.101 32.688 32.600 -0.022 0.000 1.372 286 M HN 0.060 nan 8.290 nan 0.000 0.456 287 V N 0.863 120.756 119.914 -0.034 0.000 2.548 287 V HA -0.190 4.022 4.120 0.152 0.000 0.249 287 V C 1.891 177.960 176.094 -0.042 0.000 1.055 287 V CA 1.747 64.021 62.300 -0.044 0.000 1.065 287 V CB -0.887 30.915 31.823 -0.035 0.000 0.681 287 V HN 0.515 nan 8.190 nan 0.000 0.462 288 E N 0.992 121.173 120.200 -0.032 0.000 2.015 288 E HA -0.156 4.286 4.350 0.152 0.000 0.191 288 E C 1.997 178.577 176.600 -0.034 0.000 0.991 288 E CA 1.771 58.153 56.400 -0.030 0.000 0.802 288 E CB -0.380 29.307 29.700 -0.022 0.000 0.759 288 E HN 0.709 nan 8.360 nan 0.000 0.447 289 T N 0.068 114.603 114.554 -0.030 0.000 3.434 289 T HA 0.074 4.515 4.350 0.152 0.000 0.249 289 T C 0.407 175.084 174.700 -0.038 0.000 1.050 289 T CA -0.202 61.879 62.100 -0.031 0.000 0.952 289 T CB -0.232 68.621 68.868 -0.024 0.000 1.046 289 T HN -0.060 nan 8.240 nan 0.000 0.590 290 K N 1.581 121.953 120.400 -0.047 0.000 2.436 290 K HA 0.147 4.558 4.320 0.152 0.000 0.275 290 K C -0.264 176.301 176.600 -0.058 0.000 0.999 290 K CA -0.047 56.204 56.287 -0.059 0.000 0.980 290 K CB 0.411 32.868 32.500 -0.072 0.000 0.919 290 K HN 0.387 nan 8.250 nan 0.000 0.484 291 K N 3.048 123.411 120.400 -0.062 0.000 2.523 291 K HA 0.301 4.712 4.320 0.152 0.000 0.257 291 K C -1.352 175.208 176.600 -0.067 0.000 0.932 291 K CA -0.907 55.345 56.287 -0.058 0.000 0.812 291 K CB 1.740 34.212 32.500 -0.047 0.000 1.326 291 K HN 0.455 nan 8.250 nan 0.000 0.433 292 V N -0.761 119.114 119.914 -0.065 0.000 3.046 292 V HA 0.668 4.880 4.120 0.152 0.000 0.316 292 V C 0.115 176.173 176.094 -0.060 0.000 1.104 292 V CA -0.566 61.691 62.300 -0.071 0.000 1.006 292 V CB 1.291 33.070 31.823 -0.074 0.000 1.058 292 V HN 0.950 nan 8.190 nan 0.000 0.440 293 T N -0.437 114.080 114.554 -0.063 0.000 2.770 293 T HA 0.288 4.730 4.350 0.152 0.000 0.281 293 T C 1.160 175.832 174.700 -0.047 0.000 0.981 293 T CA 0.400 62.468 62.100 -0.053 0.000 0.955 293 T CB 0.845 69.680 68.868 -0.056 0.000 1.060 293 T HN 0.812 nan 8.240 nan 0.000 0.531 294 S N 0.790 116.466 115.700 -0.039 0.000 2.382 294 S HA -0.093 4.469 4.470 0.152 0.000 0.228 294 S C 2.219 176.798 174.600 -0.035 0.000 1.027 294 S CA 1.243 59.422 58.200 -0.035 0.000 0.991 294 S CB -0.680 62.503 63.200 -0.029 0.000 0.823 294 S HN 0.940 nan 8.310 nan 0.000 0.469 295 S N 0.531 116.209 115.700 -0.038 0.000 2.603 295 S HA 0.293 4.854 4.470 0.152 0.000 0.229 295 S C 1.634 176.208 174.600 -0.043 0.000 0.972 295 S CA 0.801 58.978 58.200 -0.038 0.000 0.935 295 S CB -0.413 62.763 63.200 -0.039 0.000 0.769 295 S HN 0.727 nan 8.310 nan 0.000 0.536 296 G N 0.642 109.414 108.800 -0.047 0.000 2.640 296 G HA2 -0.326 3.725 3.960 0.152 0.000 0.226 296 G HA3 -0.326 3.725 3.960 0.152 0.000 0.226 296 G C 0.191 175.051 174.900 -0.066 0.000 1.222 296 G CA -0.133 44.935 45.100 -0.052 0.000 0.729 296 G HN 0.957 nan 8.290 nan 0.000 0.516 297 V N 3.289 123.160 119.914 -0.071 0.000 2.681 297 V HA 0.135 4.346 4.120 0.152 0.000 0.306 297 V C 1.666 177.694 176.094 -0.111 0.000 1.077 297 V CA 0.593 62.837 62.300 -0.093 0.000 1.224 297 V CB 0.744 32.511 31.823 -0.094 0.000 0.879 297 V HN 0.623 nan 8.190 nan 0.000 0.494 298 L N 5.313 126.454 121.223 -0.136 0.000 2.653 298 L HA -0.019 4.412 4.340 0.152 0.000 0.288 298 L C 0.277 177.061 176.870 -0.143 0.000 1.243 298 L CA 0.176 54.928 54.840 -0.146 0.000 0.906 298 L CB 0.190 42.140 42.059 -0.182 0.000 1.154 298 L HN 0.572 nan 8.230 nan 0.000 0.498 299 L N 7.565 128.721 121.223 -0.112 0.000 2.259 299 L HA 0.328 4.759 4.340 0.152 0.000 0.288 299 L C -0.704 176.115 176.870 -0.086 0.000 1.051 299 L CA -0.205 54.578 54.840 -0.093 0.000 0.824 299 L CB 0.776 42.794 42.059 -0.068 0.000 1.206 299 L HN 0.553 nan 8.230 nan 0.000 0.429 300 L N 5.387 126.553 121.223 -0.095 0.000 2.272 300 L HA 0.216 4.647 4.340 0.152 0.000 0.284 300 L C 0.896 177.753 176.870 -0.021 0.000 1.045 300 L CA -0.497 54.307 54.840 -0.059 0.000 0.842 300 L CB 1.340 43.355 42.059 -0.073 0.000 1.224 300 L HN 0.576 nan 8.230 nan 0.000 0.430 301 D N 2.627 123.022 120.400 -0.009 0.000 1.852 301 D HA -0.117 4.614 4.640 0.152 0.000 0.277 301 D C 0.777 177.098 176.300 0.035 0.000 1.056 301 D CA 1.290 55.294 54.000 0.007 0.000 0.962 301 D CB 0.224 41.026 40.800 0.004 0.000 1.390 301 D HN 0.662 nan 8.370 nan 0.000 0.518 302 N N -1.375 117.352 118.700 0.045 0.000 2.374 302 N HA -0.008 4.824 4.740 0.152 0.000 0.284 302 N C 0.817 176.399 175.510 0.120 0.000 1.280 302 N CA -0.291 52.809 53.050 0.083 0.000 0.963 302 N CB -0.477 38.057 38.487 0.078 0.000 1.141 302 N HN 0.264 nan 8.380 nan 0.000 0.565 303 Y N -0.667 119.654 120.300 0.035 0.000 2.200 303 Y HA -0.134 4.507 4.550 0.151 0.000 0.290 303 Y C 2.677 178.603 175.900 0.043 0.000 1.137 303 Y CA 1.999 60.125 58.100 0.042 0.000 1.163 303 Y CB -0.803 37.674 38.460 0.028 0.000 0.988 303 Y HN 0.624 nan 8.280 nan 0.000 0.518 304 S N -0.101 115.590 115.700 -0.016 0.000 2.380 304 S HA -0.237 4.324 4.470 0.152 0.000 0.229 304 S C 1.773 176.301 174.600 -0.121 0.000 1.043 304 S CA 2.073 60.218 58.200 -0.091 0.000 1.038 304 S CB -0.550 62.656 63.200 0.010 0.000 0.872 304 S HN 0.642 nan 8.310 nan 0.000 0.456 305 D N 0.421 120.787 120.400 -0.056 0.000 2.149 305 D HA -0.008 4.724 4.640 0.152 0.000 0.201 305 D C 2.319 178.612 176.300 -0.013 0.000 0.972 305 D CA 0.777 54.759 54.000 -0.029 0.000 0.835 305 D CB -0.234 40.563 40.800 -0.005 0.000 0.966 305 D HN 0.475 nan 8.370 nan 0.000 0.476 306 R N 0.118 120.612 120.500 -0.010 0.000 2.090 306 R HA -0.037 4.395 4.340 0.152 0.000 0.228 306 R C 2.242 178.522 176.300 -0.034 0.000 1.110 306 R CA 0.405 56.573 56.100 0.112 0.000 0.973 306 R CB -0.193 30.227 30.300 0.200 0.000 0.869 306 R HN 0.130 nan 8.270 nan 0.000 0.440 307 I N 1.333 121.714 120.570 -0.314 0.000 2.353 307 I HA -0.202 4.060 4.170 0.152 0.000 0.248 307 I C 2.394 178.405 176.117 -0.177 0.000 1.119 307 I CA 1.431 62.515 61.300 -0.360 0.000 1.417 307 I CB -0.233 37.329 38.000 -0.731 0.000 1.078 307 I HN 0.102 nan 8.210 nan 0.000 0.421 308 Q N -0.376 119.341 119.800 -0.138 0.000 2.124 308 Q HA -0.161 4.270 4.340 0.152 0.000 0.202 308 Q C 2.162 178.169 176.000 0.013 0.000 0.977 308 Q CA 1.884 57.653 55.803 -0.057 0.000 0.850 308 Q CB 0.069 28.780 28.738 -0.044 0.000 0.901 308 Q HN 0.436 nan 8.270 nan 0.000 0.429 309 V N 0.635 120.584 119.914 0.058 0.000 2.453 309 V HA -0.244 3.967 4.120 0.152 0.000 0.247 309 V C 2.185 178.382 176.094 0.173 0.000 1.048 309 V CA 1.295 63.700 62.300 0.174 0.000 1.049 309 V CB -0.366 31.611 31.823 0.256 0.000 0.672 309 V HN 0.396 nan 8.190 nan 0.000 0.457 310 L N -0.648 120.590 121.223 0.026 0.000 2.093 310 L HA -0.198 4.233 4.340 0.152 0.000 0.208 310 L C 2.685 179.522 176.870 -0.054 0.000 1.085 310 L CA 1.449 56.235 54.840 -0.090 0.000 0.755 310 L CB -0.443 41.468 42.059 -0.247 0.000 0.904 310 L HN 0.391 nan 8.230 nan 0.000 0.435 311 Q N -0.250 119.525 119.800 -0.041 0.000 2.020 311 Q HA -0.191 4.241 4.340 0.152 0.000 0.202 311 Q C 1.984 177.974 176.000 -0.016 0.000 0.982 311 Q CA 1.509 57.289 55.803 -0.037 0.000 0.838 311 Q CB -0.151 28.559 28.738 -0.046 0.000 0.899 311 Q HN 0.505 nan 8.270 nan 0.000 0.423 312 N N 0.443 119.155 118.700 0.020 0.000 2.289 312 N HA -0.152 4.679 4.740 0.152 0.000 0.184 312 N C 1.711 177.144 175.510 -0.128 0.000 1.016 312 N CA 0.970 54.044 53.050 0.040 0.000 0.872 312 N CB -0.138 38.423 38.487 0.123 0.000 0.973 312 N HN 0.308 nan 8.380 nan 0.000 0.433 313 M N 0.800 120.316 119.600 -0.140 0.000 2.077 313 M HA -0.123 4.448 4.480 0.152 0.000 0.261 313 M C 1.788 177.883 176.300 -0.341 0.000 1.070 313 M CA 1.423 56.465 55.300 -0.429 0.000 1.125 313 M CB -0.003 32.529 32.600 -0.113 0.000 1.339 313 M HN -0.151 nan 8.290 nan 0.000 0.409 314 V N 0.001 119.815 119.914 -0.167 0.000 2.490 314 V HA -0.275 3.937 4.120 0.152 0.000 0.250 314 V C 2.388 178.414 176.094 -0.113 0.000 1.061 314 V CA 2.216 64.431 62.300 -0.143 0.000 1.064 314 V CB -1.412 30.344 31.823 -0.112 0.000 0.670 314 V HN 0.612 nan 8.190 nan 0.000 0.461 315 H N -0.340 118.617 119.070 -0.188 0.000 2.387 315 H HA -0.167 4.479 4.556 0.151 0.000 0.299 315 H C 2.200 177.418 175.328 -0.183 0.000 1.090 315 H CA 2.021 57.989 56.048 -0.132 0.000 1.332 315 H CB -0.538 29.175 29.762 -0.082 0.000 1.386 315 H HN 0.422 nan 8.280 nan 0.000 0.516 316 C N 0.083 119.148 119.300 -0.392 0.000 2.457 316 C HA 0.129 4.681 4.460 0.152 0.000 0.278 316 C C 3.070 177.980 174.990 -0.132 0.000 1.309 316 C CA 0.834 59.478 59.018 -0.623 0.000 1.735 316 C CB -1.201 25.689 27.740 -1.416 0.000 1.992 316 C HN 0.766 nan 8.230 nan 0.000 0.493 317 A N 0.357 123.104 122.820 -0.121 0.000 1.930 317 A HA -0.209 4.203 4.320 0.152 0.000 0.217 317 A C 1.820 179.367 177.584 -0.061 0.000 1.175 317 A CA 2.200 54.238 52.037 0.002 0.000 0.627 317 A CB -0.608 18.343 19.000 -0.083 0.000 0.815 317 A HN 0.575 nan 8.150 nan 0.000 0.443 318 D N -0.387 119.956 120.400 -0.096 0.000 2.144 318 D HA -0.038 4.693 4.640 0.152 0.000 0.200 318 D C 1.001 177.360 176.300 0.098 0.000 0.978 318 D CA 0.800 54.795 54.000 -0.009 0.000 0.833 318 D CB -0.088 40.732 40.800 0.032 0.000 0.961 318 D HN 0.371 nan 8.370 nan 0.000 0.470 319 L N 0.643 121.892 121.223 0.043 0.000 3.036 319 L HA 0.255 4.686 4.340 0.152 0.000 0.237 319 L C 1.251 178.252 176.870 0.218 0.000 1.319 319 L CA -0.117 54.781 54.840 0.098 0.000 1.112 319 L CB 0.256 42.283 42.059 -0.054 0.000 1.480 319 L HN 0.048 nan 8.230 nan 0.000 0.506 320 S N -2.714 113.090 115.700 0.175 0.000 2.503 320 S HA -0.032 4.529 4.470 0.152 0.000 0.215 320 S C 1.269 175.846 174.600 -0.038 0.000 1.003 320 S CA -0.021 58.297 58.200 0.197 0.000 0.910 320 S CB -0.174 63.173 63.200 0.246 0.000 0.790 320 S HN 0.527 nan 8.310 nan 0.000 0.514 321 N N 3.107 121.752 118.700 -0.092 0.000 2.073 321 N HA -0.126 4.706 4.740 0.152 0.000 0.199 321 N C -1.289 174.100 175.510 -0.202 0.000 1.023 321 N CA 1.920 54.929 53.050 -0.068 0.000 0.880 321 N CB -1.047 37.465 38.487 0.041 0.000 1.052 321 N HN 0.445 nan 8.380 nan 0.000 0.449 322 P HA -0.066 nan 4.420 nan 0.000 0.226 322 P C 1.118 178.047 177.300 -0.619 0.000 1.153 322 P CA 1.199 63.632 63.100 -1.111 0.000 0.777 322 P CB -0.034 31.285 31.700 -0.635 0.000 0.794 323 T N -5.024 109.294 114.554 -0.393 0.000 3.081 323 T HA 0.128 4.569 4.350 0.152 0.000 0.250 323 T C 0.910 175.610 174.700 0.000 0.000 1.100 323 T CA 0.038 61.952 62.100 -0.310 0.000 1.038 323 T CB -0.242 68.241 68.868 -0.643 0.000 0.962 323 T HN -0.128 nan 8.240 nan 0.000 0.516 324 K N 2.374 122.785 120.400 0.018 0.000 2.127 324 K HA 0.381 4.792 4.320 0.152 0.000 0.240 324 K C -2.648 174.014 176.600 0.103 0.000 1.024 324 K CA -2.598 53.746 56.287 0.095 0.000 0.918 324 K CB -0.041 32.489 32.500 0.050 0.000 1.108 324 K HN 0.113 nan 8.250 nan 0.000 0.485 325 P HA -0.036 nan 4.420 nan 0.000 0.267 325 P C 1.040 178.389 177.300 0.081 0.000 1.209 325 P CA -0.151 62.998 63.100 0.082 0.000 0.763 325 P CB 0.596 32.342 31.700 0.077 0.000 0.816 326 L N 4.008 125.248 121.223 0.028 0.000 2.095 326 L HA -0.301 4.130 4.340 0.152 0.000 0.229 326 L C 2.669 179.457 176.870 -0.138 0.000 1.097 326 L CA 2.419 57.215 54.840 -0.074 0.000 0.813 326 L CB -1.238 40.609 42.059 -0.354 0.000 0.907 326 L HN 0.530 nan 8.230 nan 0.000 0.445 327 Q N -0.972 118.739 119.800 -0.149 0.000 2.096 327 Q HA -0.263 4.168 4.340 0.152 0.000 0.208 327 Q C 2.284 178.207 176.000 -0.128 0.000 0.993 327 Q CA 2.697 58.399 55.803 -0.168 0.000 0.862 327 Q CB -0.297 28.360 28.738 -0.135 0.000 0.915 327 Q HN 0.680 nan 8.270 nan 0.000 0.416 328 L N -0.418 120.805 121.223 -0.001 0.000 2.005 328 L HA -0.185 4.246 4.340 0.152 0.000 0.207 328 L C 2.620 179.574 176.870 0.139 0.000 1.072 328 L CA 1.315 56.196 54.840 0.068 0.000 0.744 328 L CB -0.855 41.347 42.059 0.238 0.000 0.895 328 L HN 0.335 nan 8.230 nan 0.000 0.433 329 Y N 1.483 121.873 120.300 0.149 0.000 2.102 329 Y HA -0.303 4.338 4.550 0.151 0.000 0.280 329 Y C 2.696 178.718 175.900 0.203 0.000 1.178 329 Y CA 1.542 59.809 58.100 0.278 0.000 1.146 329 Y CB -0.474 38.108 38.460 0.203 0.000 0.968 329 Y HN 0.049 nan 8.280 nan 0.000 0.504 330 R N -0.164 120.276 120.500 -0.099 0.000 2.152 330 R HA -0.166 4.265 4.340 0.152 0.000 0.232 330 R C 2.218 178.429 176.300 -0.149 0.000 1.117 330 R CA 1.527 57.510 56.100 -0.195 0.000 0.981 330 R CB -0.269 29.853 30.300 -0.296 0.000 0.870 330 R HN 0.580 nan 8.270 nan 0.000 0.451 331 Q N -0.966 118.682 119.800 -0.253 0.000 2.167 331 Q HA -0.162 4.269 4.340 0.152 0.000 0.202 331 Q C 1.638 177.474 176.000 -0.274 0.000 0.970 331 Q CA 1.292 56.825 55.803 -0.450 0.000 0.855 331 Q CB -0.027 28.130 28.738 -0.969 0.000 0.911 331 Q HN 0.477 nan 8.270 nan 0.000 0.438 332 W N 0.310 121.687 121.300 0.128 0.000 2.418 332 W HA -0.092 4.658 4.660 0.149 0.000 0.292 332 W C 2.374 178.948 176.519 0.091 0.000 1.213 332 W CA 0.887 58.377 57.345 0.243 0.000 1.283 332 W CB -0.123 29.561 29.460 0.373 0.000 1.119 332 W HN 0.032 nan 8.180 nan 0.000 0.542 333 T N 0.139 114.816 114.554 0.205 0.000 2.746 333 T HA -0.199 4.242 4.350 0.152 0.000 0.267 333 T C 1.075 175.722 174.700 -0.089 0.000 1.039 333 T CA 1.775 63.861 62.100 -0.022 0.000 1.142 333 T CB -0.499 68.316 68.868 -0.088 0.000 0.866 333 T HN 0.040 nan 8.240 nan 0.000 0.444 334 D N 0.909 121.278 120.400 -0.053 0.000 2.117 334 D HA -0.042 4.690 4.640 0.152 0.000 0.197 334 D C 2.399 178.654 176.300 -0.074 0.000 0.987 334 D CA 0.984 54.939 54.000 -0.076 0.000 0.829 334 D CB -0.205 40.544 40.800 -0.086 0.000 0.961 334 D HN 0.335 nan 8.370 nan 0.000 0.460 335 R N -0.081 120.419 120.500 -0.001 0.000 2.066 335 R HA -0.062 4.370 4.340 0.152 0.000 0.232 335 R C 2.326 178.639 176.300 0.022 0.000 1.131 335 R CA 0.528 56.675 56.100 0.079 0.000 0.955 335 R CB -0.350 30.097 30.300 0.246 0.000 0.851 335 R HN 0.111 nan 8.270 nan 0.000 0.432 336 I N 0.574 121.086 120.570 -0.096 0.000 2.286 336 I HA -0.233 4.028 4.170 0.152 0.000 0.248 336 I C 1.789 177.516 176.117 -0.651 0.000 1.115 336 I CA 1.534 62.511 61.300 -0.538 0.000 1.392 336 I CB -0.009 37.412 38.000 -0.965 0.000 1.065 336 I HN 0.130 nan 8.210 nan 0.000 0.418 337 M N -0.341 118.926 119.600 -0.555 0.000 2.175 337 M HA -0.155 4.416 4.480 0.152 0.000 0.264 337 M C 2.195 178.113 176.300 -0.636 0.000 1.063 337 M CA 1.366 56.221 55.300 -0.743 0.000 1.119 337 M CB -1.417 30.783 32.600 -0.667 0.000 1.377 337 M HN 0.370 nan 8.290 nan 0.000 0.415 338 E N 0.349 120.392 120.200 -0.261 0.000 2.051 338 E HA -0.242 4.200 4.350 0.152 0.000 0.192 338 E C 1.973 178.587 176.600 0.023 0.000 0.991 338 E CA 1.472 57.847 56.400 -0.043 0.000 0.799 338 E CB -0.001 29.706 29.700 0.011 0.000 0.748 338 E HN 0.561 nan 8.360 nan 0.000 0.449 339 E N -0.679 119.536 120.200 0.026 0.000 2.085 339 E HA -0.198 4.243 4.350 0.152 0.000 0.194 339 E C 1.894 178.618 176.600 0.207 0.000 0.994 339 E CA 1.108 57.585 56.400 0.128 0.000 0.801 339 E CB -0.116 29.691 29.700 0.179 0.000 0.743 339 E HN 0.237 nan 8.360 nan 0.000 0.453 340 F N -0.040 119.817 119.950 -0.154 0.000 2.134 340 F HA -0.154 4.463 4.527 0.150 0.000 0.299 340 F C 2.055 177.860 175.800 0.009 0.000 1.097 340 F CA 0.839 58.753 58.000 -0.142 0.000 1.264 340 F CB -0.665 38.168 39.000 -0.278 0.000 1.001 340 F HN 0.118 nan 8.300 nan 0.000 0.479 341 F N 0.292 120.321 119.950 0.131 0.000 2.186 341 F HA -0.098 4.520 4.527 0.151 0.000 0.299 341 F C 2.379 178.177 175.800 -0.004 0.000 1.090 341 F CA 0.807 58.824 58.000 0.029 0.000 1.307 341 F CB -1.232 37.767 39.000 -0.002 0.000 1.019 341 F HN -0.068 nan 8.300 nan 0.000 0.489 342 R N -0.076 120.540 120.500 0.193 0.000 2.081 342 R HA -0.206 4.225 4.340 0.152 0.000 0.235 342 R C 2.163 178.471 176.300 0.014 0.000 1.131 342 R CA 1.506 57.658 56.100 0.086 0.000 0.960 342 R CB -0.687 29.651 30.300 0.064 0.000 0.856 342 R HN 0.363 nan 8.270 nan 0.000 0.436 343 Q N 0.170 119.953 119.800 -0.030 0.000 2.084 343 Q HA -0.136 4.295 4.340 0.152 0.000 0.202 343 Q C 2.076 178.031 176.000 -0.074 0.000 0.978 343 Q CA 1.806 57.503 55.803 -0.177 0.000 0.844 343 Q CB -0.231 28.353 28.738 -0.257 0.000 0.898 343 Q HN 0.445 nan 8.270 nan 0.000 0.426 344 G N 0.473 109.283 108.800 0.018 0.000 2.418 344 G HA2 -0.263 3.788 3.960 0.152 0.000 0.217 344 G HA3 -0.263 3.788 3.960 0.152 0.000 0.217 344 G C 0.930 175.857 174.900 0.045 0.000 1.158 344 G CA 1.042 46.172 45.100 0.050 0.000 0.771 344 G HN 0.374 nan 8.290 nan 0.000 0.545 345 D N 0.189 120.611 120.400 0.036 0.000 2.178 345 D HA -0.027 4.705 4.640 0.152 0.000 0.202 345 D C 2.662 178.994 176.300 0.053 0.000 0.974 345 D CA 0.432 54.452 54.000 0.032 0.000 0.841 345 D CB -0.135 40.680 40.800 0.024 0.000 0.953 345 D HN 0.229 nan 8.370 nan 0.000 0.478 346 R N 0.602 121.132 120.500 0.049 0.000 2.073 346 R HA -0.042 4.389 4.340 0.152 0.000 0.229 346 R C 2.069 178.476 176.300 0.179 0.000 1.120 346 R CA 0.764 56.922 56.100 0.096 0.000 0.967 346 R CB -0.159 30.163 30.300 0.037 0.000 0.862 346 R HN 0.370 nan 8.270 nan 0.000 0.436 347 E N 0.222 120.536 120.200 0.189 0.000 2.106 347 E HA -0.176 4.265 4.350 0.152 0.000 0.192 347 E C 2.095 178.763 176.600 0.114 0.000 0.984 347 E CA 0.766 57.289 56.400 0.205 0.000 0.806 347 E CB -0.071 29.739 29.700 0.184 0.000 0.750 347 E HN 0.202 nan 8.360 nan 0.000 0.458 348 R N 1.385 121.939 120.500 0.089 0.000 2.066 348 R HA -0.148 4.283 4.340 0.152 0.000 0.232 348 R C 1.899 178.236 176.300 0.061 0.000 1.131 348 R CA 1.498 57.639 56.100 0.069 0.000 0.955 348 R CB 0.073 30.415 30.300 0.070 0.000 0.851 348 R HN 0.131 nan 8.270 nan 0.000 0.432 349 E N -0.105 120.135 120.200 0.066 0.000 2.160 349 E HA -0.201 4.240 4.350 0.152 0.000 0.195 349 E C 1.781 178.411 176.600 0.050 0.000 0.991 349 E CA 1.159 57.592 56.400 0.055 0.000 0.810 349 E CB -0.003 29.733 29.700 0.059 0.000 0.742 349 E HN 0.342 nan 8.360 nan 0.000 0.466 350 R N -0.309 120.228 120.500 0.061 0.000 2.317 350 R HA 0.113 4.544 4.340 0.152 0.000 0.208 350 R C 0.943 177.259 176.300 0.026 0.000 0.914 350 R CA 0.429 56.554 56.100 0.043 0.000 1.060 350 R CB 0.480 30.810 30.300 0.050 0.000 1.015 350 R HN 0.196 nan 8.270 nan 0.000 0.498 351 G N 1.595 110.414 108.800 0.031 0.000 2.221 351 G HA2 -0.314 3.737 3.960 0.152 0.000 0.265 351 G HA3 -0.314 3.737 3.960 0.152 0.000 0.265 351 G C 0.049 174.958 174.900 0.016 0.000 1.041 351 G CA 0.284 45.396 45.100 0.021 0.000 0.807 351 G HN 0.196 nan 8.290 nan 0.000 0.502 352 M N -0.261 119.356 119.600 0.028 0.000 2.444 352 M HA 0.369 4.940 4.480 0.152 0.000 0.319 352 M C 0.721 177.041 176.300 0.034 0.000 1.183 352 M CA -0.594 54.719 55.300 0.021 0.000 1.032 352 M CB 1.103 33.718 32.600 0.026 0.000 1.569 352 M HN 0.186 nan 8.290 nan 0.000 0.468 353 E N 1.806 122.021 120.200 0.024 0.000 2.415 353 E HA 0.106 4.547 4.350 0.152 0.000 0.263 353 E C -1.021 175.604 176.600 0.043 0.000 0.995 353 E CA 0.014 56.430 56.400 0.027 0.000 0.915 353 E CB 0.568 30.279 29.700 0.017 0.000 0.951 353 E HN 0.444 nan 8.360 nan 0.000 0.449 354 I N 3.496 124.092 120.570 0.043 0.000 2.396 354 I HA -0.014 4.247 4.170 0.152 0.000 0.289 354 I C 0.651 176.787 176.117 0.033 0.000 1.056 354 I CA -0.121 61.208 61.300 0.048 0.000 1.365 354 I CB 1.006 39.036 38.000 0.050 0.000 1.407 354 I HN 0.381 nan 8.210 nan 0.000 0.509 355 S N 7.715 123.427 115.700 0.021 0.000 2.566 355 S HA 0.075 4.636 4.470 0.152 0.000 0.280 355 S C -2.142 172.450 174.600 -0.014 0.000 1.343 355 S CA -0.730 57.461 58.200 -0.015 0.000 1.036 355 S CB -0.020 63.137 63.200 -0.071 0.000 0.866 355 S HN 0.420 nan 8.310 nan 0.000 0.526 356 P HA 0.089 nan 4.420 nan 0.000 0.261 356 P C 0.270 177.588 177.300 0.031 0.000 1.183 356 P CA 0.568 63.674 63.100 0.010 0.000 0.761 356 P CB 0.017 31.720 31.700 0.005 0.000 0.785 357 M N -0.031 119.621 119.600 0.088 0.000 2.943 357 M HA -0.250 4.321 4.480 0.152 0.000 0.198 357 M C 0.106 176.561 176.300 0.259 0.000 0.606 357 M CA 0.535 55.936 55.300 0.167 0.000 0.744 357 M CB -2.607 30.099 32.600 0.176 0.000 2.671 357 M HN 0.349 nan 8.290 nan 0.000 0.342 358 C N -0.024 119.386 119.300 0.183 0.000 3.038 358 C HA 0.179 4.730 4.460 0.152 0.000 0.279 358 C C 0.941 176.099 174.990 0.279 0.000 1.276 358 C CA -0.214 58.948 59.018 0.240 0.000 1.697 358 C CB -0.274 27.482 27.740 0.027 0.000 2.032 358 C HN 0.437 nan 8.230 nan 0.000 0.636 359 D N 1.788 122.294 120.400 0.177 0.000 2.365 359 D HA 0.069 4.800 4.640 0.152 0.000 0.237 359 D C 1.227 177.413 176.300 -0.190 0.000 1.190 359 D CA 0.048 54.056 54.000 0.014 0.000 0.867 359 D CB 0.745 41.569 40.800 0.039 0.000 1.050 359 D HN 0.505 nan 8.370 nan 0.000 0.491 360 K N 3.239 123.253 120.400 -0.643 0.000 2.439 360 K HA -0.106 4.306 4.320 0.152 0.000 0.197 360 K C 0.598 176.790 176.600 -0.680 0.000 1.041 360 K CA 0.876 56.425 56.287 -1.231 0.000 0.970 360 K CB 0.059 31.702 32.500 -1.429 0.000 0.773 360 K HN 0.402 nan 8.250 nan 0.000 0.479 361 H N 0.638 119.569 119.070 -0.232 0.000 2.563 361 H HA 0.183 4.831 4.556 0.153 0.000 0.264 361 H C 0.136 175.417 175.328 -0.078 0.000 0.957 361 H CA 0.273 56.242 56.048 -0.131 0.000 1.173 361 H CB 0.446 30.155 29.762 -0.089 0.000 1.420 361 H HN 0.279 nan 8.280 nan 0.000 0.551 362 N N 0.738 119.451 118.700 0.021 0.000 2.622 362 N HA 0.261 5.092 4.740 0.152 0.000 0.304 362 N C -0.371 175.170 175.510 0.051 0.000 1.844 362 N CA -0.001 53.073 53.050 0.040 0.000 0.886 362 N CB 1.481 39.998 38.487 0.051 0.000 1.366 362 N HN 0.085 nan 8.380 nan 0.000 0.491 363 A N 0.129 122.976 122.820 0.046 0.000 2.287 363 A HA 0.662 5.073 4.320 0.152 0.000 0.273 363 A C 0.524 178.176 177.584 0.113 0.000 1.091 363 A CA -0.027 52.095 52.037 0.141 0.000 0.817 363 A CB 0.548 19.684 19.000 0.226 0.000 1.069 363 A HN 0.139 nan 8.150 nan 0.000 0.492 364 S N 0.122 115.897 115.700 0.124 0.000 2.607 364 S HA 0.129 4.690 4.470 0.152 0.000 0.196 364 S C 0.790 175.424 174.600 0.057 0.000 0.911 364 S CA -0.242 58.004 58.200 0.077 0.000 1.133 364 S CB 0.311 63.544 63.200 0.056 0.000 1.612 364 S HN 0.520 nan 8.310 nan 0.000 0.437 365 V N 1.315 121.272 119.914 0.072 0.000 2.317 365 V HA -0.290 3.921 4.120 0.152 0.000 0.251 365 V C 2.294 178.365 176.094 -0.038 0.000 1.065 365 V CA 2.252 64.555 62.300 0.004 0.000 1.049 365 V CB -0.466 31.384 31.823 0.045 0.000 0.651 365 V HN 0.504 nan 8.190 nan 0.000 0.450 366 E N 0.241 120.469 120.200 0.047 0.000 2.015 366 E HA -0.171 4.270 4.350 0.152 0.000 0.191 366 E C 2.174 178.797 176.600 0.039 0.000 0.991 366 E CA 1.119 57.573 56.400 0.089 0.000 0.802 366 E CB -0.393 29.391 29.700 0.141 0.000 0.759 366 E HN 0.531 nan 8.360 nan 0.000 0.447 367 K N 0.418 120.844 120.400 0.043 0.000 2.152 367 K HA -0.014 4.397 4.320 0.152 0.000 0.206 367 K C 2.213 178.834 176.600 0.035 0.000 1.048 367 K CA 1.214 57.528 56.287 0.045 0.000 0.933 367 K CB -0.295 32.228 32.500 0.039 0.000 0.721 367 K HN -0.072 nan 8.250 nan 0.000 0.447 368 S N 0.603 116.306 115.700 0.006 0.000 2.368 368 S HA -0.108 4.453 4.470 0.152 0.000 0.224 368 S C 1.833 176.446 174.600 0.021 0.000 1.029 368 S CA 0.881 59.079 58.200 -0.002 0.000 0.988 368 S CB -0.128 63.048 63.200 -0.041 0.000 0.838 368 S HN 0.249 nan 8.310 nan 0.000 0.462 369 Q N 0.810 120.569 119.800 -0.069 0.000 2.084 369 Q HA -0.020 4.412 4.340 0.152 0.000 0.202 369 Q C 2.406 178.490 176.000 0.141 0.000 0.978 369 Q CA 1.018 56.802 55.803 -0.031 0.000 0.844 369 Q CB -0.814 27.612 28.738 -0.519 0.000 0.898 369 Q HN 0.416 nan 8.270 nan 0.000 0.426 370 V N 0.096 120.075 119.914 0.108 0.000 2.427 370 V HA -0.170 4.041 4.120 0.152 0.000 0.248 370 V C 2.247 178.461 176.094 0.200 0.000 1.051 370 V CA 1.881 64.283 62.300 0.170 0.000 1.048 370 V CB -1.039 30.876 31.823 0.154 0.000 0.666 370 V HN 0.426 nan 8.190 nan 0.000 0.456 371 G N -1.055 107.855 108.800 0.184 0.000 2.421 371 G HA2 -0.256 3.796 3.960 0.152 0.000 0.217 371 G HA3 -0.256 3.796 3.960 0.152 0.000 0.217 371 G C 1.493 176.576 174.900 0.304 0.000 1.143 371 G CA 0.678 45.903 45.100 0.208 0.000 0.784 371 G HN 0.464 nan 8.290 nan 0.000 0.541 372 F N 1.594 121.598 119.950 0.090 0.000 2.113 372 F HA 0.079 4.698 4.527 0.153 0.000 0.297 372 F C 2.387 178.266 175.800 0.133 0.000 1.103 372 F CA 0.724 58.773 58.000 0.082 0.000 1.248 372 F CB -0.350 38.662 39.000 0.019 0.000 0.999 372 F HN 0.094 nan 8.300 nan 0.000 0.475 373 I N 0.147 120.746 120.570 0.047 0.000 2.226 373 I HA -0.284 3.977 4.170 0.152 0.000 0.245 373 I C 2.022 178.176 176.117 0.062 0.000 1.100 373 I CA 1.510 62.785 61.300 -0.041 0.000 1.374 373 I CB -0.542 37.502 38.000 0.075 0.000 1.057 373 I HN 0.103 nan 8.210 nan 0.000 0.413 374 D N 0.182 120.673 120.400 0.153 0.000 2.103 374 D HA -0.157 4.575 4.640 0.152 0.000 0.199 374 D C 1.896 178.208 176.300 0.020 0.000 0.978 374 D CA 1.640 55.689 54.000 0.081 0.000 0.829 374 D CB -0.191 40.680 40.800 0.118 0.000 0.981 374 D HN 0.350 nan 8.370 nan 0.000 0.464 375 Y N -0.298 120.044 120.300 0.070 0.000 2.500 375 Y HA 0.277 4.918 4.550 0.152 0.000 0.270 375 Y C 1.992 177.963 175.900 0.119 0.000 1.134 375 Y CA 0.063 58.222 58.100 0.098 0.000 1.293 375 Y CB 0.391 38.915 38.460 0.107 0.000 1.063 375 Y HN -0.040 nan 8.280 nan 0.000 0.534 376 I N -3.001 117.676 120.570 0.179 0.000 3.685 376 I HA -0.065 4.197 4.170 0.152 0.000 0.258 376 I C 1.720 177.820 176.117 -0.029 0.000 1.135 376 I CA 0.209 61.557 61.300 0.081 0.000 1.436 376 I CB -0.216 37.755 38.000 -0.049 0.000 1.670 376 I HN -0.274 nan 8.210 nan 0.000 0.424 377 V N 1.708 121.475 119.914 -0.246 0.000 2.233 377 V HA -0.334 3.877 4.120 0.152 0.000 0.247 377 V C 2.476 178.640 176.094 0.117 0.000 1.050 377 V CA 2.500 64.707 62.300 -0.155 0.000 1.010 377 V CB -1.021 30.564 31.823 -0.397 0.000 0.637 377 V HN 0.500 nan 8.190 nan 0.000 0.444 378 H N 1.127 120.206 119.070 0.014 0.000 2.290 378 H HA -0.133 4.514 4.556 0.152 0.000 0.298 378 H C 0.050 175.443 175.328 0.108 0.000 1.087 378 H CA 2.543 58.635 56.048 0.073 0.000 1.291 378 H CB -1.226 28.549 29.762 0.022 0.000 1.369 378 H HN 0.313 nan 8.280 nan 0.000 0.492 379 P HA -0.143 nan 4.420 nan 0.000 0.218 379 P C 1.903 179.262 177.300 0.097 0.000 1.148 379 P CA 0.958 64.160 63.100 0.171 0.000 0.822 379 P CB -0.162 31.639 31.700 0.168 0.000 0.784 380 L N -1.852 119.433 121.223 0.104 0.000 2.023 380 L HA 0.016 4.447 4.340 0.152 0.000 0.205 380 L C 1.877 178.704 176.870 -0.072 0.000 1.073 380 L CA 1.672 56.526 54.840 0.024 0.000 0.745 380 L CB -1.442 40.602 42.059 -0.024 0.000 0.900 380 L HN -0.071 nan 8.230 nan 0.000 0.435 381 W N 0.325 121.580 121.300 -0.075 0.000 2.611 381 W HA -0.069 4.681 4.660 0.151 0.000 0.251 381 W C 2.527 179.001 176.519 -0.076 0.000 1.265 381 W CA 1.179 58.480 57.345 -0.074 0.000 1.295 381 W CB -0.017 29.347 29.460 -0.160 0.000 1.129 381 W HN 0.339 nan 8.180 nan 0.000 0.630 382 E N -0.696 119.509 120.200 0.007 0.000 2.170 382 E HA -0.112 4.329 4.350 0.152 0.000 0.191 382 E C 1.736 178.354 176.600 0.031 0.000 0.981 382 E CA 1.386 57.753 56.400 -0.055 0.000 0.830 382 E CB 0.045 29.656 29.700 -0.149 0.000 0.775 382 E HN 0.044 nan 8.360 nan 0.000 0.470 383 T N 0.605 115.187 114.554 0.046 0.000 2.985 383 T HA -0.105 4.336 4.350 0.152 0.000 0.266 383 T C 1.124 175.862 174.700 0.063 0.000 1.076 383 T CA 0.576 62.703 62.100 0.045 0.000 1.135 383 T CB -0.207 68.685 68.868 0.040 0.000 0.890 383 T HN 0.410 nan 8.240 nan 0.000 0.480 384 W N 2.002 123.231 121.300 -0.119 0.000 2.418 384 W HA 0.035 4.788 4.660 0.155 0.000 0.292 384 W C 2.315 178.788 176.519 -0.077 0.000 1.213 384 W CA 0.864 58.118 57.345 -0.151 0.000 1.283 384 W CB -0.358 28.903 29.460 -0.331 0.000 1.119 384 W HN 0.280 nan 8.180 nan 0.000 0.542 385 A N 1.189 124.053 122.820 0.073 0.000 1.883 385 A HA -0.269 4.143 4.320 0.152 0.000 0.217 385 A C 1.443 178.989 177.584 -0.063 0.000 1.186 385 A CA 2.293 54.319 52.037 -0.020 0.000 0.624 385 A CB -1.209 17.805 19.000 0.023 0.000 0.822 385 A HN 0.251 nan 8.150 nan 0.000 0.444 386 D N -1.189 119.207 120.400 -0.006 0.000 2.378 386 D HA -0.002 4.729 4.640 0.152 0.000 0.222 386 D C 1.443 177.704 176.300 -0.064 0.000 0.980 386 D CA 0.507 54.520 54.000 0.022 0.000 0.907 386 D CB 0.088 40.897 40.800 0.016 0.000 0.899 386 D HN 0.384 nan 8.370 nan 0.000 0.527 387 L N -0.183 120.930 121.223 -0.184 0.000 2.286 387 L HA 0.082 4.513 4.340 0.152 0.000 0.203 387 L C 1.353 178.016 176.870 -0.346 0.000 1.068 387 L CA 0.609 55.283 54.840 -0.276 0.000 0.811 387 L CB 0.354 42.184 42.059 -0.383 0.000 0.989 387 L HN 0.025 nan 8.230 nan 0.000 0.467 388 V N -2.478 117.153 119.914 -0.472 0.000 3.043 388 V HA 0.274 4.485 4.120 0.152 0.000 0.357 388 V C 0.687 176.664 176.094 -0.196 0.000 1.372 388 V CA -0.734 61.331 62.300 -0.391 0.000 1.214 388 V CB -1.379 30.097 31.823 -0.578 0.000 1.224 388 V HN 0.316 nan 8.190 nan 0.000 0.507 389 H N 4.414 123.359 119.070 -0.207 0.000 3.140 389 H HA 0.128 4.776 4.556 0.152 0.000 0.316 389 H C -1.985 173.280 175.328 -0.105 0.000 0.986 389 H CA 0.011 55.982 56.048 -0.128 0.000 1.397 389 H CB 1.747 31.448 29.762 -0.102 0.000 1.377 389 H HN 0.399 nan 8.280 nan 0.000 0.585 390 P HA 0.157 nan 4.420 nan 0.000 0.279 390 P C -0.122 177.035 177.300 -0.238 0.000 1.819 390 P CA -0.308 62.501 63.100 -0.486 0.000 1.258 390 P CB 0.397 31.799 31.700 -0.497 0.000 1.656 391 D N 1.833 122.140 120.400 -0.154 0.000 2.123 391 D HA -0.124 4.608 4.640 0.152 0.000 0.196 391 D C 1.578 177.832 176.300 -0.077 0.000 0.992 391 D CA 1.415 55.357 54.000 -0.097 0.000 0.833 391 D CB -0.519 40.234 40.800 -0.078 0.000 0.954 391 D HN 0.215 nan 8.370 nan 0.000 0.455 392 A N 0.335 123.120 122.820 -0.058 0.000 2.728 392 A HA 0.114 4.525 4.320 0.152 0.000 0.258 392 A C 1.510 179.060 177.584 -0.057 0.000 1.454 392 A CA -0.014 52.036 52.037 0.021 0.000 1.146 392 A CB -0.154 19.003 19.000 0.261 0.000 0.985 392 A HN -0.006 nan 8.150 nan 0.000 0.603 393 Q N 0.420 120.155 119.800 -0.108 0.000 2.084 393 Q HA -0.070 4.362 4.340 0.152 0.000 0.194 393 Q C 1.126 177.065 176.000 -0.101 0.000 0.969 393 Q CA 1.825 57.561 55.803 -0.111 0.000 0.829 393 Q CB -0.048 28.617 28.738 -0.121 0.000 0.904 393 Q HN 0.599 nan 8.270 nan 0.000 0.464 394 D N 0.105 120.444 120.400 -0.103 0.000 2.182 394 D HA -0.154 4.577 4.640 0.152 0.000 0.201 394 D C 1.852 178.070 176.300 -0.137 0.000 0.986 394 D CA 1.156 55.100 54.000 -0.094 0.000 0.847 394 D CB 0.025 40.780 40.800 -0.075 0.000 0.942 394 D HN 0.366 nan 8.370 nan 0.000 0.467 395 I N 0.542 120.973 120.570 -0.232 0.000 2.233 395 I HA -0.182 4.079 4.170 0.152 0.000 0.243 395 I C 2.600 178.532 176.117 -0.308 0.000 1.093 395 I CA 0.419 61.493 61.300 -0.376 0.000 1.380 395 I CB -0.095 37.493 38.000 -0.687 0.000 1.067 395 I HN -0.035 nan 8.210 nan 0.000 0.413 396 L N 0.593 121.689 121.223 -0.211 0.000 2.079 396 L HA -0.266 4.166 4.340 0.152 0.000 0.210 396 L C 2.046 178.866 176.870 -0.084 0.000 1.081 396 L CA 1.594 56.348 54.840 -0.143 0.000 0.752 396 L CB -0.403 41.618 42.059 -0.064 0.000 0.896 396 L HN 0.317 nan 8.230 nan 0.000 0.433 397 D N -1.090 119.271 120.400 -0.065 0.000 2.178 397 D HA -0.142 4.589 4.640 0.152 0.000 0.202 397 D C 2.022 178.310 176.300 -0.019 0.000 0.974 397 D CA 1.667 55.653 54.000 -0.022 0.000 0.841 397 D CB -0.062 40.727 40.800 -0.018 0.000 0.953 397 D HN 0.352 nan 8.370 nan 0.000 0.478 398 T N 1.465 115.987 114.554 -0.053 0.000 2.867 398 T HA -0.117 4.324 4.350 0.152 0.000 0.268 398 T C 1.931 176.609 174.700 -0.037 0.000 1.057 398 T CA 0.358 62.439 62.100 -0.032 0.000 1.136 398 T CB -0.158 68.688 68.868 -0.037 0.000 0.874 398 T HN 0.036 nan 8.240 nan 0.000 0.466 399 L N 1.647 122.812 121.223 -0.096 0.000 1.988 399 L HA -0.007 4.425 4.340 0.152 0.000 0.207 399 L C 2.279 179.164 176.870 0.026 0.000 1.071 399 L CA 1.822 56.602 54.840 -0.099 0.000 0.744 399 L CB -0.705 41.243 42.059 -0.184 0.000 0.893 399 L HN 0.195 nan 8.230 nan 0.000 0.433 400 E N -0.527 119.708 120.200 0.059 0.000 2.209 400 E HA -0.222 4.219 4.350 0.152 0.000 0.196 400 E C 1.591 178.252 176.600 0.101 0.000 0.993 400 E CA 1.214 57.673 56.400 0.098 0.000 0.819 400 E CB -0.142 29.617 29.700 0.098 0.000 0.745 400 E HN 0.624 nan 8.360 nan 0.000 0.477 401 D N 0.327 120.782 120.400 0.093 0.000 2.149 401 D HA -0.055 4.677 4.640 0.152 0.000 0.206 401 D C 1.655 178.069 176.300 0.190 0.000 0.967 401 D CA 0.480 54.551 54.000 0.118 0.000 0.848 401 D CB -0.235 40.616 40.800 0.085 0.000 0.998 401 D HN 0.073 nan 8.370 nan 0.000 0.474 402 N N 1.317 120.136 118.700 0.198 0.000 2.205 402 N HA -0.162 4.669 4.740 0.152 0.000 0.186 402 N C 1.822 177.620 175.510 0.479 0.000 1.015 402 N CA 0.478 53.734 53.050 0.343 0.000 0.862 402 N CB -0.101 38.599 38.487 0.356 0.000 0.986 402 N HN 0.275 nan 8.380 nan 0.000 0.429 403 R N 1.355 122.058 120.500 0.338 0.000 2.070 403 R HA -0.103 4.328 4.340 0.152 0.000 0.233 403 R C 1.540 178.018 176.300 0.297 0.000 1.137 403 R CA 1.187 57.482 56.100 0.325 0.000 0.945 403 R CB 0.049 30.466 30.300 0.195 0.000 0.845 403 R HN 0.069 nan 8.270 nan 0.000 0.430 404 E N 0.062 120.396 120.200 0.224 0.000 2.070 404 E HA -0.266 4.176 4.350 0.152 0.000 0.197 404 E C 1.537 178.242 176.600 0.175 0.000 1.004 404 E CA 1.458 57.958 56.400 0.166 0.000 0.805 404 E CB -0.616 29.166 29.700 0.136 0.000 0.744 404 E HN 0.507 nan 8.360 nan 0.000 0.451 405 W N 0.659 122.002 121.300 0.072 0.000 2.317 405 W HA -0.281 4.470 4.660 0.152 0.000 0.318 405 W C 2.215 178.721 176.519 -0.022 0.000 1.227 405 W CA 1.860 59.205 57.345 -0.001 0.000 1.269 405 W CB -0.716 28.715 29.460 -0.048 0.000 1.155 405 W HN 0.078 nan 8.180 nan 0.000 0.484 406 Y N 0.462 120.935 120.300 0.289 0.000 2.181 406 Y HA -0.302 4.340 4.550 0.153 0.000 0.288 406 Y C 2.748 178.604 175.900 -0.073 0.000 1.146 406 Y CA 2.427 60.576 58.100 0.082 0.000 1.164 406 Y CB -1.266 37.348 38.460 0.257 0.000 0.982 406 Y HN 0.133 nan 8.280 nan 0.000 0.515 407 Q N 0.182 120.080 119.800 0.163 0.000 2.181 407 Q HA -0.178 4.253 4.340 0.152 0.000 0.205 407 Q C 2.037 178.018 176.000 -0.032 0.000 0.980 407 Q CA 2.066 57.914 55.803 0.075 0.000 0.862 407 Q CB -0.298 28.491 28.738 0.085 0.000 0.905 407 Q HN 0.433 nan 8.270 nan 0.000 0.429 408 S N -2.102 113.523 115.700 -0.125 0.000 2.607 408 S HA 0.000 4.561 4.470 0.152 0.000 0.224 408 S C 1.139 175.577 174.600 -0.270 0.000 0.969 408 S CA 0.811 58.897 58.200 -0.190 0.000 0.927 408 S CB 0.152 63.213 63.200 -0.232 0.000 0.772 408 S HN 0.315 nan 8.310 nan 0.000 0.533 409 T N 1.546 115.926 114.554 -0.291 0.000 3.044 409 T HA 0.412 4.853 4.350 0.152 0.000 0.260 409 T C 0.314 174.950 174.700 -0.106 0.000 1.019 409 T CA -0.371 61.561 62.100 -0.280 0.000 0.921 409 T CB -0.121 68.464 68.868 -0.472 0.000 1.053 409 T HN 0.390 nan 8.240 nan 0.000 0.533 410 I N 4.919 125.458 120.570 -0.052 0.000 2.406 410 I HA 0.148 4.409 4.170 0.152 0.000 0.293 410 I C -1.748 174.359 176.117 -0.016 0.000 1.101 410 I CA -1.925 59.372 61.300 -0.005 0.000 1.334 410 I CB 0.451 38.462 38.000 0.018 0.000 1.421 410 I HN -0.058 nan 8.210 nan 0.000 0.513 411 P HA 0.023 nan 4.420 nan 0.000 0.264 411 P C -0.464 176.834 177.300 -0.003 0.000 1.236 411 P CA 0.365 63.459 63.100 -0.010 0.000 0.811 411 P CB 0.856 32.554 31.700 -0.003 0.000 0.840 412 Q N 0.000 119.796 119.800 -0.007 0.000 2.315 412 Q HA 0.000 4.431 4.340 0.152 0.000 0.214 412 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 412 Q CB 0.000 28.741 28.738 0.004 0.000 1.108 412 Q HN 0.000 nan 8.270 nan 0.000 0.481