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 2f37_1_B DATA FIRST_RESID 70 DATA SEQUENCE DPNRFDRDRL FNAVSRGVPE DLAGLPEYLS KTSKYLTDSE YTEGSTGKTC DATA SEQUENCE LXKAVLNLKD GVNACILPLL QIDRDSGNPQ PLVNAQCTDD YYRGHSALHI DATA SEQUENCE AIEKRSLQCV KLLVENGANV HARACGRFFQ KGQGTCFYFG ELPLSLAACT DATA SEQUENCE KQWDVVSYLL ENPHQPASLQ ATDSQGNTVL HALVXISDNS AENIALVTSX DATA SEQUENCE YDGLLQAGAR LCPTVQLEDI RNLQDLTPLK LAAKEGKIEI FRHILQREF 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 D HA 0.000 nan 4.640 nan 0.000 0.175 70 D C 0.000 176.291 176.300 -0.014 0.000 2.045 70 D CA 0.000 54.030 54.000 0.051 0.000 0.868 70 D CB 0.000 40.828 40.800 0.046 0.000 0.688 71 P HA 0.078 nan 4.420 nan 0.000 0.226 71 P C 0.737 178.009 177.300 -0.046 0.000 1.153 71 P CA 0.776 63.855 63.100 -0.034 0.000 0.777 71 P CB -0.036 31.660 31.700 -0.007 0.000 0.794 72 N N -0.328 118.383 118.700 0.019 0.000 2.280 72 N HA 0.019 4.759 4.740 -0.000 0.000 0.192 72 N C 0.748 176.258 175.510 -0.000 0.000 1.109 72 N CA -0.039 53.074 53.050 0.104 0.000 0.855 72 N CB -0.199 38.415 38.487 0.212 0.000 0.974 72 N HN 0.213 nan 8.380 nan 0.000 0.482 73 R N 0.613 120.973 120.500 -0.232 0.000 2.458 73 R HA 0.048 4.388 4.340 -0.000 0.000 0.303 73 R C -1.004 174.923 176.300 -0.622 0.000 1.013 73 R CA 0.215 55.915 56.100 -0.667 0.000 1.026 73 R CB -0.177 29.912 30.300 -0.350 0.000 0.948 73 R HN -0.140 nan 8.270 nan 0.000 0.417 74 F N 5.038 124.459 119.950 -0.881 0.000 2.375 74 F HA 0.158 4.685 4.527 -0.000 0.000 0.361 74 F C 0.255 176.040 175.800 -0.025 0.000 1.117 74 F CA -0.687 57.145 58.000 -0.279 0.000 1.037 74 F CB 1.089 40.019 39.000 -0.117 0.000 1.192 74 F HN 0.648 nan 8.300 nan 0.000 0.452 75 D N 2.344 122.805 120.400 0.101 0.000 2.466 75 D HA 0.182 4.822 4.640 -0.000 0.000 0.262 75 D C 1.247 177.736 176.300 0.315 0.000 1.177 75 D CA -0.674 53.433 54.000 0.177 0.000 1.035 75 D CB 0.627 41.440 40.800 0.021 0.000 1.105 75 D HN 0.431 nan 8.370 nan 0.000 0.551 76 R N -0.599 120.037 120.500 0.227 0.000 2.096 76 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 76 R C 0.964 177.313 176.300 0.081 0.000 1.127 76 R CA 1.491 57.714 56.100 0.206 0.000 0.968 76 R CB -0.155 30.111 30.300 -0.056 0.000 0.861 76 R HN 0.439 nan 8.270 nan 0.000 0.440 77 D N -0.168 120.244 120.400 0.019 0.000 2.104 77 D HA -0.210 4.430 4.640 -0.000 0.000 0.194 77 D C 1.873 178.233 176.300 0.099 0.000 0.994 77 D CA 1.226 55.243 54.000 0.028 0.000 0.830 77 D CB -0.215 40.579 40.800 -0.011 0.000 0.959 77 D HN 0.224 nan 8.370 nan 0.000 0.452 78 R N -0.043 120.497 120.500 0.066 0.000 2.075 78 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 78 R C 2.261 178.697 176.300 0.226 0.000 1.126 78 R CA 0.692 56.798 56.100 0.010 0.000 0.963 78 R CB -0.352 29.774 30.300 -0.289 0.000 0.858 78 R HN 0.138 nan 8.270 nan 0.000 0.435 79 L N 0.187 121.651 121.223 0.401 0.000 1.994 79 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 79 L C 1.854 178.943 176.870 0.365 0.000 1.071 79 L CA 1.805 56.903 54.840 0.430 0.000 0.745 79 L CB -0.698 41.573 42.059 0.353 0.000 0.892 79 L HN 0.073 nan 8.230 nan 0.000 0.431 80 F N 0.474 120.484 119.950 0.100 0.000 2.171 80 F HA -0.170 4.357 4.527 -0.000 0.000 0.300 80 F C 2.366 178.195 175.800 0.049 0.000 1.090 80 F CA 1.178 59.215 58.000 0.063 0.000 1.293 80 F CB -1.099 37.938 39.000 0.062 0.000 1.013 80 F HN 0.276 nan 8.300 nan 0.000 0.486 81 N N 0.242 119.082 118.700 0.234 0.000 2.166 81 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 81 N C 2.065 177.632 175.510 0.094 0.000 1.019 81 N CA 1.334 54.460 53.050 0.126 0.000 0.856 81 N CB -0.769 37.768 38.487 0.083 0.000 0.993 81 N HN 0.258 nan 8.380 nan 0.000 0.426 82 A N 0.743 123.639 122.820 0.128 0.000 1.858 82 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 82 A C 2.317 179.928 177.584 0.044 0.000 1.190 82 A CA 2.069 54.172 52.037 0.109 0.000 0.617 82 A CB -0.927 18.189 19.000 0.194 0.000 0.827 82 A HN 0.218 nan 8.150 nan 0.000 0.443 83 V N -3.230 116.691 119.914 0.011 0.000 3.217 83 V HA 0.001 4.121 4.120 -0.000 0.000 0.264 83 V C 1.794 177.855 176.094 -0.054 0.000 1.135 83 V CA 2.166 64.436 62.300 -0.050 0.000 1.142 83 V CB -0.327 31.423 31.823 -0.122 0.000 0.754 83 V HN 0.303 nan 8.190 nan 0.000 0.484 84 S N 1.153 116.837 115.700 -0.027 0.000 2.501 84 S HA 0.089 4.559 4.470 -0.000 0.000 0.220 84 S C 1.847 176.441 174.600 -0.010 0.000 0.997 84 S CA 0.965 59.151 58.200 -0.023 0.000 0.919 84 S CB -0.114 63.090 63.200 0.008 0.000 0.778 84 S HN 0.914 nan 8.310 nan 0.000 0.523 85 R N 0.337 120.836 120.500 -0.001 0.000 2.397 85 R HA 0.393 4.733 4.340 -0.000 0.000 0.241 85 R C 1.099 177.396 176.300 -0.006 0.000 0.914 85 R CA 0.712 56.812 56.100 -0.000 0.000 1.071 85 R CB -0.135 30.170 30.300 0.008 0.000 1.116 85 R HN 0.172 nan 8.270 nan 0.000 0.524 86 G N 0.816 109.609 108.800 -0.012 0.000 2.136 86 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.242 86 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.242 86 G C -0.238 174.654 174.900 -0.012 0.000 0.989 86 G CA 0.141 45.230 45.100 -0.018 0.000 0.682 86 G HN 0.173 nan 8.290 nan 0.000 0.522 87 V N 1.591 121.503 119.914 -0.004 0.000 2.293 87 V HA 0.329 4.449 4.120 -0.000 0.000 0.275 87 V C -0.368 175.729 176.094 0.005 0.000 1.021 87 V CA -0.782 61.519 62.300 0.001 0.000 0.815 87 V CB 1.622 33.449 31.823 0.006 0.000 1.025 87 V HN 0.122 nan 8.190 nan 0.000 0.448 88 P HA -0.110 nan 4.420 nan 0.000 0.222 88 P C 1.069 178.373 177.300 0.008 0.000 1.147 88 P CA 0.898 63.994 63.100 -0.006 0.000 0.790 88 P CB 0.654 32.344 31.700 -0.017 0.000 0.780 89 E N 0.233 120.442 120.200 0.014 0.000 2.209 89 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 89 E C 1.438 178.071 176.600 0.054 0.000 0.993 89 E CA 1.108 57.523 56.400 0.026 0.000 0.819 89 E CB -0.847 28.864 29.700 0.019 0.000 0.745 89 E HN 0.278 nan 8.360 nan 0.000 0.477 90 D N -0.492 119.946 120.400 0.063 0.000 2.348 90 D HA -0.045 4.595 4.640 -0.000 0.000 0.216 90 D C 1.172 177.604 176.300 0.220 0.000 0.970 90 D CA 0.486 54.552 54.000 0.109 0.000 0.889 90 D CB 0.080 40.931 40.800 0.085 0.000 0.912 90 D HN 0.229 nan 8.370 nan 0.000 0.524 91 L N 0.178 121.478 121.223 0.128 0.000 2.591 91 L HA 0.207 4.547 4.340 -0.000 0.000 0.228 91 L C 0.954 177.847 176.870 0.038 0.000 1.133 91 L CA -0.351 54.517 54.840 0.046 0.000 0.880 91 L CB -0.197 41.815 42.059 -0.078 0.000 1.033 91 L HN -0.123 nan 8.230 nan 0.000 0.450 92 A N 0.407 123.296 122.820 0.115 0.000 2.548 92 A HA 0.361 4.681 4.320 -0.000 0.000 0.247 92 A C 1.433 179.134 177.584 0.194 0.000 1.067 92 A CA 0.871 52.970 52.037 0.102 0.000 0.757 92 A CB -0.255 18.794 19.000 0.082 0.000 0.996 92 A HN 0.577 nan 8.150 nan 0.000 0.504 93 G N 1.205 110.082 108.800 0.129 0.000 2.234 93 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.235 93 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.235 93 G C 0.999 175.985 174.900 0.143 0.000 0.997 93 G CA 0.416 45.634 45.100 0.196 0.000 0.623 93 G HN 0.924 nan 8.290 nan 0.000 0.514 94 L N 1.111 122.237 121.223 -0.161 0.000 2.027 94 L HA 0.010 4.350 4.340 -0.000 0.000 0.206 94 L C 0.223 176.995 176.870 -0.163 0.000 1.074 94 L CA 2.692 57.235 54.840 -0.495 0.000 0.745 94 L CB -0.902 40.596 42.059 -0.935 0.000 0.898 94 L HN 0.235 nan 8.230 nan 0.000 0.433 95 P HA -0.161 nan 4.420 nan 0.000 0.215 95 P C 1.100 178.384 177.300 -0.027 0.000 1.153 95 P CA 1.320 64.376 63.100 -0.073 0.000 0.853 95 P CB 0.090 31.755 31.700 -0.058 0.000 0.788 96 E N -1.623 118.587 120.200 0.017 0.000 2.077 96 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 96 E C 2.025 178.668 176.600 0.072 0.000 0.989 96 E CA 1.098 57.524 56.400 0.043 0.000 0.800 96 E CB -1.123 28.618 29.700 0.068 0.000 0.746 96 E HN 0.357 nan 8.360 nan 0.000 0.452 97 Y N 0.746 121.055 120.300 0.015 0.000 2.163 97 Y HA -0.171 4.379 4.550 -0.000 0.000 0.288 97 Y C 1.781 177.687 175.900 0.011 0.000 1.136 97 Y CA 1.379 59.509 58.100 0.049 0.000 1.147 97 Y CB -0.015 38.533 38.460 0.146 0.000 0.987 97 Y HN -0.033 nan 8.280 nan 0.000 0.509 98 L N -0.872 120.294 121.223 -0.094 0.000 2.083 98 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 98 L C 2.804 179.520 176.870 -0.258 0.000 1.083 98 L CA 1.458 56.172 54.840 -0.211 0.000 0.752 98 L CB -0.833 41.141 42.059 -0.142 0.000 0.899 98 L HN 0.238 nan 8.230 nan 0.000 0.433 99 S N 0.084 115.682 115.700 -0.169 0.000 2.348 99 S HA -0.248 4.222 4.470 -0.000 0.000 0.221 99 S C 2.141 176.652 174.600 -0.148 0.000 1.033 99 S CA 1.563 59.680 58.200 -0.138 0.000 1.010 99 S CB -0.116 63.039 63.200 -0.075 0.000 0.891 99 S HN 0.290 nan 8.310 nan 0.000 0.442 100 K N -0.088 120.225 120.400 -0.145 0.000 2.044 100 K HA -0.129 4.191 4.320 -0.000 0.000 0.210 100 K C 1.908 178.395 176.600 -0.189 0.000 1.049 100 K CA 1.912 58.119 56.287 -0.134 0.000 0.927 100 K CB -0.521 31.922 32.500 -0.094 0.000 0.713 100 K HN 0.676 nan 8.250 nan 0.000 0.443 101 T N -2.370 111.989 114.554 -0.325 0.000 3.107 101 T HA 0.094 4.444 4.350 -0.000 0.000 0.249 101 T C 0.466 175.020 174.700 -0.244 0.000 1.096 101 T CA 0.383 62.292 62.100 -0.318 0.000 1.012 101 T CB 0.066 68.611 68.868 -0.540 0.000 0.977 101 T HN 0.163 nan 8.240 nan 0.000 0.527 102 S N 1.034 116.580 115.700 -0.257 0.000 3.614 102 S HA -0.151 4.319 4.470 -0.000 0.000 0.360 102 S C -0.016 174.352 174.600 -0.387 0.000 1.023 102 S CA 0.573 58.602 58.200 -0.286 0.000 1.114 102 S CB -1.604 61.509 63.200 -0.144 0.000 0.907 102 S HN 0.745 nan 8.310 nan 0.000 0.470 103 K N -0.186 119.968 120.400 -0.410 0.000 2.139 103 K HA 0.707 5.027 4.320 -0.000 0.000 0.243 103 K C -0.585 175.719 176.600 -0.495 0.000 0.983 103 K CA -0.597 55.529 56.287 -0.268 0.000 0.890 103 K CB 0.817 33.328 32.500 0.018 0.000 1.090 103 K HN 0.193 nan 8.250 nan 0.000 0.445 104 Y N 0.092 120.485 120.300 0.155 0.000 2.536 104 Y HA 0.230 4.780 4.550 -0.000 0.000 0.347 104 Y C 0.964 176.980 175.900 0.193 0.000 1.000 104 Y CA -0.847 57.324 58.100 0.118 0.000 1.051 104 Y CB 1.110 39.616 38.460 0.078 0.000 1.259 104 Y HN 0.349 nan 8.280 nan 0.000 0.468 105 L N 0.480 121.837 121.223 0.223 0.000 2.456 105 L HA -0.108 4.232 4.340 -0.000 0.000 0.224 105 L C 1.614 178.618 176.870 0.224 0.000 1.148 105 L CA 1.611 56.510 54.840 0.099 0.000 0.825 105 L CB -0.500 41.544 42.059 -0.025 0.000 0.937 105 L HN 0.838 nan 8.230 nan 0.000 0.450 106 T N -5.650 109.050 114.554 0.244 0.000 3.060 106 T HA 0.072 4.422 4.350 -0.000 0.000 0.249 106 T C 0.578 175.409 174.700 0.218 0.000 1.079 106 T CA -0.512 61.706 62.100 0.196 0.000 1.013 106 T CB -0.225 68.711 68.868 0.114 0.000 0.975 106 T HN 0.010 nan 8.240 nan 0.000 0.518 107 D N 2.310 122.886 120.400 0.294 0.000 2.449 107 D HA 0.165 4.805 4.640 -0.000 0.000 0.236 107 D C 1.204 177.591 176.300 0.146 0.000 1.149 107 D CA 0.007 54.136 54.000 0.215 0.000 0.878 107 D CB 1.022 41.950 40.800 0.213 0.000 1.198 107 D HN 0.067 nan 8.370 nan 0.000 0.446 108 S N 1.431 117.178 115.700 0.077 0.000 2.380 108 S HA -0.285 4.185 4.470 -0.000 0.000 0.229 108 S C 1.659 176.262 174.600 0.004 0.000 1.043 108 S CA 1.822 60.050 58.200 0.047 0.000 1.038 108 S CB -0.269 62.947 63.200 0.026 0.000 0.872 108 S HN 0.737 nan 8.310 nan 0.000 0.456 109 E N -0.137 120.012 120.200 -0.086 0.000 2.265 109 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 109 E C 1.038 177.517 176.600 -0.201 0.000 0.996 109 E CA 1.216 57.495 56.400 -0.201 0.000 0.832 109 E CB -0.318 29.178 29.700 -0.340 0.000 0.756 109 E HN 0.607 nan 8.360 nan 0.000 0.491 110 Y N 1.378 121.726 120.300 0.079 0.000 2.457 110 Y HA 0.185 4.735 4.550 -0.000 0.000 0.263 110 Y C 0.558 176.554 175.900 0.160 0.000 1.164 110 Y CA 0.276 58.449 58.100 0.120 0.000 1.274 110 Y CB 0.506 39.073 38.460 0.179 0.000 1.097 110 Y HN 0.075 nan 8.280 nan 0.000 0.523 111 T N -2.414 112.279 114.554 0.231 0.000 2.855 111 T HA 0.336 4.686 4.350 -0.000 0.000 0.281 111 T C -0.031 174.724 174.700 0.092 0.000 1.007 111 T CA -0.889 61.341 62.100 0.217 0.000 1.009 111 T CB 1.669 70.653 68.868 0.194 0.000 0.983 111 T HN 0.159 nan 8.240 nan 0.000 0.455 112 E N 1.988 122.253 120.200 0.108 0.000 2.222 112 E HA 0.331 4.681 4.350 -0.000 0.000 0.312 112 E C 1.418 178.064 176.600 0.077 0.000 1.263 112 E CA 0.151 56.578 56.400 0.044 0.000 1.356 112 E CB -0.733 29.013 29.700 0.076 0.000 1.180 112 E HN 1.047 nan 8.360 nan 0.000 0.494 113 G N 2.105 110.943 108.800 0.063 0.000 5.306 113 G HA2 -0.492 3.468 3.960 -0.000 0.000 0.318 113 G HA3 -0.492 3.468 3.960 -0.000 0.000 0.318 113 G C 1.442 176.376 174.900 0.057 0.000 1.413 113 G CA 0.629 45.754 45.100 0.041 0.000 0.981 113 G HN 0.543 nan 8.290 nan 0.000 0.788 114 S N -0.186 115.551 115.700 0.062 0.000 2.368 114 S HA 0.016 4.486 4.470 -0.000 0.000 0.224 114 S C 2.218 176.883 174.600 0.107 0.000 1.029 114 S CA 2.971 61.215 58.200 0.073 0.000 0.988 114 S CB -0.605 62.638 63.200 0.072 0.000 0.838 114 S HN 1.916 nan 8.310 nan 0.000 0.462 115 T N -3.865 110.769 114.554 0.135 0.000 2.959 115 T HA 0.536 4.886 4.350 -0.000 0.000 0.254 115 T C 1.442 176.243 174.700 0.168 0.000 1.003 115 T CA 0.624 62.835 62.100 0.186 0.000 0.950 115 T CB 0.209 69.220 68.868 0.238 0.000 1.090 115 T HN 1.190 nan 8.240 nan 0.000 0.503 116 G N 2.097 110.983 108.800 0.143 0.000 2.137 116 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.237 116 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.237 116 G C -0.091 174.908 174.900 0.164 0.000 1.002 116 G CA 0.220 45.406 45.100 0.143 0.000 0.702 116 G HN 0.821 nan 8.290 nan 0.000 0.515 117 K N 1.202 121.709 120.400 0.179 0.000 2.485 117 K HA 0.359 4.679 4.320 -0.000 0.000 0.277 117 K C 1.199 177.960 176.600 0.269 0.000 0.990 117 K CA 0.838 57.238 56.287 0.189 0.000 0.994 117 K CB 0.151 32.767 32.500 0.193 0.000 0.906 117 K HN 0.441 nan 8.250 nan 0.000 0.488 118 T N -0.128 114.527 114.554 0.169 0.000 2.936 118 T HA 0.146 4.496 4.350 -0.000 0.000 0.282 118 T C 1.757 176.406 174.700 -0.086 0.000 1.003 118 T CA -0.525 61.672 62.100 0.163 0.000 1.005 118 T CB 1.038 69.954 68.868 0.079 0.000 1.097 118 T HN 0.841 nan 8.240 nan 0.000 0.532 119 C N 0.783 119.985 119.300 -0.163 0.000 2.411 119 C HA 0.135 4.595 4.460 -0.000 0.000 0.279 119 C C 1.483 176.265 174.990 -0.347 0.000 1.288 119 C CA -0.299 58.397 59.018 -0.538 0.000 1.764 119 C CB -1.922 25.676 27.740 -0.236 0.000 1.974 119 C HN 0.826 nan 8.230 nan 0.000 0.498 123 A N 1.020 123.715 122.820 -0.209 0.000 1.877 123 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 123 A C 1.917 179.439 177.584 -0.103 0.000 1.186 123 A CA 2.154 54.106 52.037 -0.142 0.000 0.620 123 A CB -0.749 18.170 19.000 -0.135 0.000 0.822 123 A HN 0.091 nan 8.150 nan 0.000 0.443 124 V N -0.031 119.822 119.914 -0.101 0.000 2.515 124 V HA -0.202 3.918 4.120 -0.000 0.000 0.250 124 V C 2.433 178.490 176.094 -0.062 0.000 1.058 124 V CA 1.663 63.916 62.300 -0.079 0.000 1.064 124 V CB -0.748 31.027 31.823 -0.081 0.000 0.675 124 V HN 0.546 nan 8.190 nan 0.000 0.461 125 L N 0.115 121.300 121.223 -0.064 0.000 2.275 125 L HA -0.094 4.246 4.340 -0.000 0.000 0.215 125 L C 1.128 177.976 176.870 -0.038 0.000 1.119 125 L CA 1.281 56.095 54.840 -0.043 0.000 0.790 125 L CB -0.424 41.610 42.059 -0.043 0.000 0.919 125 L HN 0.403 nan 8.230 nan 0.000 0.443 126 N N -0.526 118.145 118.700 -0.049 0.000 2.380 126 N HA 0.239 4.979 4.740 -0.000 0.000 0.255 126 N C -0.527 174.961 175.510 -0.036 0.000 1.158 126 N CA -0.150 52.877 53.050 -0.038 0.000 0.878 126 N CB 0.320 38.781 38.487 -0.042 0.000 1.138 126 N HN 0.113 nan 8.380 nan 0.000 0.509 127 L N 1.059 122.261 121.223 -0.036 0.000 2.453 127 L HA 0.126 4.465 4.340 -0.000 0.000 0.272 127 L C 0.002 176.857 176.870 -0.024 0.000 1.182 127 L CA 0.069 54.889 54.840 -0.034 0.000 0.858 127 L CB 0.298 42.336 42.059 -0.035 0.000 1.120 127 L HN 0.147 nan 8.230 nan 0.000 0.474 128 K N 1.955 122.341 120.400 -0.023 0.000 2.358 128 K HA 0.383 4.703 4.320 -0.000 0.000 0.260 128 K C -0.525 176.064 176.600 -0.018 0.000 0.956 128 K CA -0.794 55.482 56.287 -0.017 0.000 0.834 128 K CB 1.206 33.697 32.500 -0.014 0.000 1.102 128 K HN 0.395 nan 8.250 nan 0.000 0.431 129 D N 2.220 122.611 120.400 -0.015 0.000 2.837 129 D HA -0.193 4.447 4.640 -0.000 0.000 0.230 129 D C 0.780 177.067 176.300 -0.022 0.000 1.152 129 D CA 1.813 55.804 54.000 -0.015 0.000 0.736 129 D CB -1.340 39.451 40.800 -0.014 0.000 1.084 129 D HN 1.120 nan 8.370 nan 0.000 0.429 130 G N -1.591 107.194 108.800 -0.025 0.000 2.162 130 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.260 130 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.260 130 G C 0.304 175.179 174.900 -0.041 0.000 0.976 130 G CA 0.926 46.006 45.100 -0.034 0.000 0.655 130 G HN 1.315 nan 8.290 nan 0.000 0.533 131 V N -1.242 118.650 119.914 -0.037 0.000 2.735 131 V HA 0.888 5.008 4.120 -0.000 0.000 0.310 131 V C -0.952 175.119 176.094 -0.038 0.000 1.061 131 V CA -0.781 61.495 62.300 -0.040 0.000 0.913 131 V CB 2.176 33.977 31.823 -0.036 0.000 1.005 131 V HN 0.546 nan 8.190 nan 0.000 0.428 132 N N 4.208 122.881 118.700 -0.044 0.000 2.549 132 N HA 0.536 5.275 4.740 -0.000 0.000 0.290 132 N C 0.288 175.771 175.510 -0.045 0.000 1.122 132 N CA 0.173 53.197 53.050 -0.043 0.000 0.885 132 N CB 2.150 40.606 38.487 -0.051 0.000 1.455 132 N HN 0.983 nan 8.380 nan 0.000 0.521 133 A N 2.170 124.967 122.820 -0.038 0.000 2.209 133 A HA 0.013 4.333 4.320 -0.000 0.000 0.212 133 A C 1.662 179.222 177.584 -0.040 0.000 1.158 133 A CA 0.653 52.668 52.037 -0.036 0.000 0.742 133 A CB -0.478 18.505 19.000 -0.028 0.000 0.790 133 A HN 0.768 nan 8.150 nan 0.000 0.472 134 C N -1.043 118.230 119.300 -0.045 0.000 2.514 134 C HA 0.152 4.612 4.460 -0.000 0.000 0.271 134 C C 2.360 177.310 174.990 -0.066 0.000 1.399 134 C CA 0.137 59.124 59.018 -0.053 0.000 1.765 134 C CB -1.223 26.485 27.740 -0.053 0.000 1.893 134 C HN 0.668 nan 8.230 nan 0.000 0.531 135 I N 0.586 121.116 120.570 -0.068 0.000 2.179 135 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 135 I C 2.511 178.585 176.117 -0.071 0.000 1.088 135 I CA 1.281 62.536 61.300 -0.075 0.000 1.357 135 I CB -0.428 37.527 38.000 -0.075 0.000 1.051 135 I HN 0.252 nan 8.210 nan 0.000 0.409 136 L N 2.185 123.370 121.223 -0.064 0.000 1.994 136 L HA -0.062 4.277 4.340 -0.000 0.000 0.208 136 L C -0.567 176.268 176.870 -0.058 0.000 1.071 136 L CA 2.287 57.090 54.840 -0.060 0.000 0.745 136 L CB -1.902 40.124 42.059 -0.054 0.000 0.892 136 L HN 0.051 nan 8.230 nan 0.000 0.431 137 P HA -0.208 nan 4.420 nan 0.000 0.216 137 P C 2.316 179.573 177.300 -0.073 0.000 1.150 137 P CA 1.617 64.681 63.100 -0.059 0.000 0.843 137 P CB -0.113 31.553 31.700 -0.056 0.000 0.787 138 L N -1.182 119.992 121.223 -0.081 0.000 2.012 138 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 138 L C 2.720 179.546 176.870 -0.074 0.000 1.073 138 L CA 1.510 56.295 54.840 -0.092 0.000 0.748 138 L CB -0.900 41.101 42.059 -0.098 0.000 0.891 138 L HN -0.058 nan 8.230 nan 0.000 0.431 139 L N -0.938 120.245 121.223 -0.066 0.000 2.083 139 L HA -0.255 4.085 4.340 -0.000 0.000 0.209 139 L C 2.653 179.496 176.870 -0.046 0.000 1.083 139 L CA 1.280 56.087 54.840 -0.055 0.000 0.752 139 L CB -0.432 41.592 42.059 -0.060 0.000 0.899 139 L HN 0.362 nan 8.230 nan 0.000 0.433 140 Q N -0.156 119.615 119.800 -0.049 0.000 2.083 140 Q HA -0.153 4.187 4.340 -0.000 0.000 0.198 140 Q C 2.348 178.326 176.000 -0.038 0.000 0.969 140 Q CA 1.301 57.080 55.803 -0.040 0.000 0.838 140 Q CB -0.074 28.640 28.738 -0.041 0.000 0.900 140 Q HN 0.507 nan 8.270 nan 0.000 0.436 141 I N 0.933 121.471 120.570 -0.053 0.000 2.208 141 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 141 I C 2.004 178.102 176.117 -0.031 0.000 1.097 141 I CA 1.413 62.678 61.300 -0.058 0.000 1.363 141 I CB -0.220 37.720 38.000 -0.100 0.000 1.051 141 I HN 0.221 nan 8.210 nan 0.000 0.413 142 D N 0.614 121.000 120.400 -0.024 0.000 2.117 142 D HA -0.222 4.418 4.640 -0.000 0.000 0.197 142 D C 2.330 178.647 176.300 0.029 0.000 0.987 142 D CA 1.247 55.256 54.000 0.015 0.000 0.829 142 D CB -0.021 40.782 40.800 0.004 0.000 0.961 142 D HN 0.071 nan 8.370 nan 0.000 0.460 143 R N 0.111 120.612 120.500 0.003 0.000 2.073 143 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 143 R C 1.403 177.712 176.300 0.016 0.000 1.134 143 R CA 1.886 57.989 56.100 0.004 0.000 0.952 143 R CB -0.187 30.106 30.300 -0.011 0.000 0.850 143 R HN 0.168 nan 8.270 nan 0.000 0.433 144 D N 0.029 120.432 120.400 0.006 0.000 2.182 144 D HA -0.141 4.499 4.640 -0.000 0.000 0.201 144 D C 1.870 178.185 176.300 0.026 0.000 0.986 144 D CA 1.702 55.706 54.000 0.007 0.000 0.847 144 D CB -0.220 40.574 40.800 -0.009 0.000 0.942 144 D HN 0.368 nan 8.370 nan 0.000 0.467 145 S N -0.327 115.401 115.700 0.047 0.000 2.474 145 S HA 0.056 4.526 4.470 -0.000 0.000 0.235 145 S C 1.750 176.472 174.600 0.203 0.000 0.997 145 S CA 0.942 59.199 58.200 0.096 0.000 0.949 145 S CB -0.348 62.921 63.200 0.116 0.000 0.766 145 S HN 0.336 nan 8.310 nan 0.000 0.517 146 G N 1.796 110.675 108.800 0.133 0.000 2.246 146 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.273 146 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.273 146 G C -0.173 174.771 174.900 0.073 0.000 1.055 146 G CA 0.094 45.254 45.100 0.099 0.000 0.851 146 G HN 0.708 nan 8.290 nan 0.000 0.500 147 N N 0.860 119.593 118.700 0.054 0.000 2.440 147 N HA 0.186 4.926 4.740 -0.000 0.000 0.265 147 N C 0.041 175.426 175.510 -0.207 0.000 1.239 147 N CA -1.266 51.667 53.050 -0.195 0.000 0.909 147 N CB 1.087 39.551 38.487 -0.038 0.000 1.066 147 N HN 0.206 nan 8.380 nan 0.000 0.474 148 P HA -0.077 nan 4.420 nan 0.000 0.226 148 P C -0.521 176.703 177.300 -0.127 0.000 1.153 148 P CA 1.084 64.080 63.100 -0.172 0.000 0.777 148 P CB 0.479 32.072 31.700 -0.180 0.000 0.794 149 Q N 0.454 120.166 119.800 -0.146 0.000 2.700 149 Q HA 0.338 4.678 4.340 -0.000 0.000 0.249 149 Q C -2.584 173.384 176.000 -0.052 0.000 1.033 149 Q CA -2.002 53.755 55.803 -0.078 0.000 0.804 149 Q CB 1.326 30.025 28.738 -0.066 0.000 1.164 149 Q HN 0.202 nan 8.270 nan 0.000 0.500 150 P HA -0.095 nan 4.420 nan 0.000 0.262 150 P C 0.957 178.253 177.300 -0.008 0.000 1.182 150 P CA -0.037 63.049 63.100 -0.023 0.000 0.761 150 P CB 0.587 32.274 31.700 -0.022 0.000 0.795 151 L N 6.173 127.397 121.223 0.001 0.000 2.081 151 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 151 L C 2.100 178.966 176.870 -0.007 0.000 1.080 151 L CA 1.813 56.657 54.840 0.007 0.000 0.754 151 L CB -1.019 41.042 42.059 0.003 0.000 0.893 151 L HN 0.219 nan 8.230 nan 0.000 0.433 152 V N 0.192 120.094 119.914 -0.020 0.000 2.469 152 V HA -0.263 3.857 4.120 -0.000 0.000 0.251 152 V C 1.718 177.798 176.094 -0.023 0.000 1.064 152 V CA 2.255 64.536 62.300 -0.032 0.000 1.066 152 V CB -0.610 31.188 31.823 -0.042 0.000 0.667 152 V HN 0.669 nan 8.190 nan 0.000 0.461 153 N N 0.172 118.867 118.700 -0.009 0.000 2.230 153 N HA 0.288 5.028 4.740 -0.000 0.000 0.202 153 N C 0.365 175.889 175.510 0.024 0.000 1.119 153 N CA 0.644 53.696 53.050 0.004 0.000 0.851 153 N CB 0.354 38.843 38.487 0.002 0.000 0.990 153 N HN 0.518 nan 8.380 nan 0.000 0.497 154 A N 0.722 123.557 122.820 0.026 0.000 2.531 154 A HA 0.159 4.479 4.320 -0.000 0.000 0.236 154 A C 0.317 177.937 177.584 0.060 0.000 1.062 154 A CA 0.429 52.494 52.037 0.046 0.000 0.760 154 A CB 0.380 19.411 19.000 0.052 0.000 0.995 154 A HN 0.251 nan 8.150 nan 0.000 0.501 155 Q N 0.275 120.123 119.800 0.081 0.000 2.423 155 Q HA 0.376 4.716 4.340 -0.000 0.000 0.278 155 Q C -1.040 175.040 176.000 0.133 0.000 1.097 155 Q CA -0.864 55.003 55.803 0.107 0.000 0.809 155 Q CB 2.076 30.880 28.738 0.110 0.000 1.391 155 Q HN 0.819 nan 8.270 nan 0.000 0.428 156 C N 1.472 120.880 119.300 0.180 0.000 2.665 156 C HA 0.062 4.522 4.460 -0.000 0.000 0.416 156 C C 1.813 176.920 174.990 0.194 0.000 1.305 156 C CA 0.483 59.630 59.018 0.215 0.000 1.903 156 C CB -0.266 27.664 27.740 0.317 0.000 2.704 156 C HN 0.965 nan 8.230 nan 0.000 0.629 157 T N -1.960 112.699 114.554 0.175 0.000 2.985 157 T HA 0.061 4.411 4.350 -0.000 0.000 0.254 157 T C 0.312 175.095 174.700 0.139 0.000 1.021 157 T CA -0.080 62.103 62.100 0.139 0.000 0.957 157 T CB -0.126 68.809 68.868 0.111 0.000 1.047 157 T HN 0.866 nan 8.240 nan 0.000 0.511 158 D N 1.713 122.214 120.400 0.170 0.000 2.358 158 D HA 0.054 4.694 4.640 -0.000 0.000 0.244 158 D C -0.107 176.282 176.300 0.148 0.000 1.163 158 D CA -0.398 53.692 54.000 0.150 0.000 0.945 158 D CB 0.992 41.896 40.800 0.173 0.000 1.152 158 D HN -0.138 nan 8.370 nan 0.000 0.451 159 D N -0.376 120.092 120.400 0.113 0.000 2.219 159 D HA -0.153 4.487 4.640 -0.000 0.000 0.205 159 D C 1.358 177.736 176.300 0.129 0.000 0.970 159 D CA 0.886 54.951 54.000 0.108 0.000 0.851 159 D CB -0.241 40.607 40.800 0.080 0.000 0.943 159 D HN 0.465 nan 8.370 nan 0.000 0.488 160 Y N -0.073 120.176 120.300 -0.085 0.000 2.201 160 Y HA -0.148 4.402 4.550 -0.000 0.000 0.292 160 Y C 1.248 177.010 175.900 -0.229 0.000 1.119 160 Y CA 1.226 59.170 58.100 -0.260 0.000 1.127 160 Y CB -0.247 37.880 38.460 -0.555 0.000 1.019 160 Y HN -0.099 nan 8.280 nan 0.000 0.514 161 Y N 0.521 120.902 120.300 0.134 0.000 2.493 161 Y HA 0.270 4.820 4.550 -0.000 0.000 0.275 161 Y C 0.840 176.952 175.900 0.353 0.000 1.183 161 Y CA -0.632 57.573 58.100 0.174 0.000 1.258 161 Y CB -0.546 37.992 38.460 0.128 0.000 1.108 161 Y HN -0.168 nan 8.280 nan 0.000 0.521 162 R N 0.806 121.517 120.500 0.352 0.000 2.474 162 R HA 0.031 4.371 4.340 -0.000 0.000 0.290 162 R C 1.295 177.742 176.300 0.244 0.000 0.918 162 R CA 1.596 57.854 56.100 0.263 0.000 1.130 162 R CB -0.323 30.084 30.300 0.179 0.000 0.881 162 R HN 0.713 nan 8.270 nan 0.000 0.416 163 G N 2.315 111.230 108.800 0.191 0.000 2.217 163 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.246 163 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.246 163 G C -0.029 174.926 174.900 0.092 0.000 0.990 163 G CA 0.420 45.590 45.100 0.117 0.000 0.627 163 G HN 0.841 nan 8.290 nan 0.000 0.522 164 H N 1.948 121.027 119.070 0.015 0.000 3.034 164 H HA 0.518 5.074 4.556 -0.000 0.000 0.324 164 H C 0.802 176.188 175.328 0.096 0.000 1.015 164 H CA 0.755 56.775 56.048 -0.046 0.000 1.429 164 H CB 0.629 30.516 29.762 0.209 0.000 1.429 164 H HN 0.644 nan 8.280 nan 0.000 0.585 165 S N 2.692 118.400 115.700 0.012 0.000 2.671 165 S HA 0.647 5.117 4.470 -0.000 0.000 0.299 165 S C 1.169 175.703 174.600 -0.111 0.000 1.116 165 S CA -0.468 57.754 58.200 0.037 0.000 0.912 165 S CB 1.627 64.922 63.200 0.159 0.000 1.130 165 S HN 0.708 nan 8.310 nan 0.000 0.501 166 A N 0.587 123.356 122.820 -0.086 0.000 1.940 166 A HA -0.030 4.290 4.320 -0.000 0.000 0.219 166 A C 2.019 179.540 177.584 -0.106 0.000 1.176 166 A CA 1.775 53.748 52.037 -0.106 0.000 0.631 166 A CB -1.122 17.828 19.000 -0.082 0.000 0.814 166 A HN 1.006 nan 8.150 nan 0.000 0.446 167 L N -0.503 120.655 121.223 -0.108 0.000 2.042 167 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 167 L C 2.212 178.981 176.870 -0.169 0.000 1.076 167 L CA 2.585 57.334 54.840 -0.151 0.000 0.749 167 L CB -0.972 40.967 42.059 -0.199 0.000 0.893 167 L HN 0.565 nan 8.230 nan 0.000 0.432 168 H N -0.824 118.171 119.070 -0.125 0.000 2.352 168 H HA -0.127 4.429 4.556 -0.000 0.000 0.299 168 H C 2.235 177.523 175.328 -0.067 0.000 1.097 168 H CA 2.279 58.272 56.048 -0.092 0.000 1.311 168 H CB -0.229 29.521 29.762 -0.020 0.000 1.377 168 H HN 0.356 nan 8.280 nan 0.000 0.504 169 I N 0.196 120.747 120.570 -0.031 0.000 2.179 169 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 169 I C 2.683 178.799 176.117 -0.003 0.000 1.088 169 I CA 0.936 62.236 61.300 0.000 0.000 1.357 169 I CB -0.413 37.544 38.000 -0.071 0.000 1.051 169 I HN 0.326 nan 8.210 nan 0.000 0.409 170 A N 1.177 123.970 122.820 -0.045 0.000 1.908 170 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 170 A C 2.298 179.855 177.584 -0.045 0.000 1.181 170 A CA 1.585 53.591 52.037 -0.053 0.000 0.627 170 A CB -0.830 18.124 19.000 -0.077 0.000 0.818 170 A HN 0.395 nan 8.150 nan 0.000 0.445 171 I N -0.892 119.647 120.570 -0.051 0.000 2.202 171 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 171 I C 2.559 178.664 176.117 -0.020 0.000 1.091 171 I CA 1.722 62.989 61.300 -0.055 0.000 1.368 171 I CB -0.353 37.589 38.000 -0.097 0.000 1.058 171 I HN 0.485 nan 8.210 nan 0.000 0.410 172 E N 1.379 121.593 120.200 0.023 0.000 2.110 172 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 172 E C 1.898 178.534 176.600 0.060 0.000 0.988 172 E CA 1.059 57.507 56.400 0.081 0.000 0.804 172 E CB 0.146 29.954 29.700 0.179 0.000 0.745 172 E HN 0.364 nan 8.360 nan 0.000 0.458 173 K N 0.075 120.495 120.400 0.032 0.000 2.504 173 K HA -0.026 4.294 4.320 -0.000 0.000 0.195 173 K C 0.151 176.754 176.600 0.004 0.000 1.036 173 K CA 0.436 56.732 56.287 0.015 0.000 0.984 173 K CB 0.067 32.566 32.500 -0.002 0.000 0.788 173 K HN 0.134 nan 8.250 nan 0.000 0.488 174 R N 0.123 120.622 120.500 -0.001 0.000 3.656 174 R HA -0.112 4.228 4.340 -0.000 0.000 0.297 174 R C -0.257 176.028 176.300 -0.025 0.000 1.166 174 R CA 0.554 56.650 56.100 -0.008 0.000 0.799 174 R CB -2.583 27.723 30.300 0.009 0.000 1.285 174 R HN -0.001 nan 8.270 nan 0.000 0.477 175 S N 0.791 116.467 115.700 -0.041 0.000 2.543 175 S HA 0.280 4.750 4.470 -0.000 0.000 0.299 175 S C 1.098 175.644 174.600 -0.090 0.000 1.125 175 S CA -0.707 57.458 58.200 -0.059 0.000 1.098 175 S CB 0.942 64.108 63.200 -0.057 0.000 1.063 175 S HN 0.352 nan 8.310 nan 0.000 0.493 176 L N 6.255 127.418 121.223 -0.100 0.000 2.042 176 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 176 L C 2.623 179.365 176.870 -0.215 0.000 1.076 176 L CA 2.341 57.084 54.840 -0.161 0.000 0.749 176 L CB -0.740 41.232 42.059 -0.145 0.000 0.893 176 L HN 0.891 nan 8.230 nan 0.000 0.432 177 Q N -1.842 117.863 119.800 -0.158 0.000 2.124 177 Q HA -0.254 4.086 4.340 -0.000 0.000 0.202 177 Q C 2.430 178.338 176.000 -0.154 0.000 0.977 177 Q CA 2.038 57.747 55.803 -0.157 0.000 0.850 177 Q CB -1.378 27.296 28.738 -0.106 0.000 0.901 177 Q HN 0.569 nan 8.270 nan 0.000 0.429 178 C N 0.412 119.635 119.300 -0.127 0.000 2.457 178 C HA -0.019 4.441 4.460 -0.000 0.000 0.278 178 C C 2.672 177.585 174.990 -0.129 0.000 1.309 178 C CA 0.539 59.489 59.018 -0.113 0.000 1.735 178 C CB -0.847 26.840 27.740 -0.089 0.000 1.992 178 C HN 0.523 nan 8.230 nan 0.000 0.493 179 V N 1.272 121.098 119.914 -0.148 0.000 2.287 179 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 179 V C 2.554 178.545 176.094 -0.172 0.000 1.053 179 V CA 2.311 64.526 62.300 -0.141 0.000 1.027 179 V CB -0.686 31.054 31.823 -0.137 0.000 0.646 179 V HN 0.566 nan 8.190 nan 0.000 0.447 180 K N -0.505 119.684 120.400 -0.352 0.000 2.032 180 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 180 K C 2.212 178.715 176.600 -0.161 0.000 1.048 180 K CA 1.500 57.552 56.287 -0.392 0.000 0.927 180 K CB -0.387 31.822 32.500 -0.486 0.000 0.712 180 K HN 0.322 nan 8.250 nan 0.000 0.441 181 L N 0.913 122.045 121.223 -0.153 0.000 2.012 181 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 181 L C 2.202 179.004 176.870 -0.112 0.000 1.073 181 L CA 1.227 55.995 54.840 -0.121 0.000 0.748 181 L CB -0.224 41.772 42.059 -0.105 0.000 0.891 181 L HN 0.210 nan 8.230 nan 0.000 0.431 182 L N -0.891 120.272 121.223 -0.099 0.000 2.017 182 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 182 L C 2.507 179.328 176.870 -0.081 0.000 1.073 182 L CA 1.361 56.149 54.840 -0.087 0.000 0.745 182 L CB -1.198 40.811 42.059 -0.083 0.000 0.894 182 L HN 0.051 nan 8.230 nan 0.000 0.432 183 V N -0.543 119.342 119.914 -0.048 0.000 2.358 183 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 183 V C 2.370 178.374 176.094 -0.150 0.000 1.047 183 V CA 1.379 63.671 62.300 -0.014 0.000 1.035 183 V CB -0.487 31.444 31.823 0.180 0.000 0.658 183 V HN 0.460 nan 8.190 nan 0.000 0.452 184 E N 0.189 120.218 120.200 -0.285 0.000 2.204 184 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 184 E C 1.391 177.801 176.600 -0.317 0.000 0.990 184 E CA 0.914 56.954 56.400 -0.600 0.000 0.821 184 E CB -0.127 29.322 29.700 -0.417 0.000 0.750 184 E HN 0.584 nan 8.360 nan 0.000 0.477 185 N N -0.507 118.085 118.700 -0.181 0.000 2.251 185 N HA 0.050 4.790 4.740 -0.000 0.000 0.217 185 N C 0.403 175.864 175.510 -0.082 0.000 1.124 185 N CA 0.650 53.632 53.050 -0.114 0.000 0.843 185 N CB 1.519 39.951 38.487 -0.092 0.000 1.024 185 N HN 0.231 nan 8.380 nan 0.000 0.501 186 G N 0.493 109.244 108.800 -0.083 0.000 2.144 186 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 186 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 186 G C 0.272 175.145 174.900 -0.046 0.000 0.988 186 G CA -0.042 45.029 45.100 -0.049 0.000 0.659 186 G HN 0.505 nan 8.290 nan 0.000 0.522 187 A N 0.027 122.812 122.820 -0.058 0.000 2.540 187 A HA 0.450 4.770 4.320 -0.000 0.000 0.239 187 A C 0.685 178.228 177.584 -0.069 0.000 1.061 187 A CA 0.675 52.675 52.037 -0.061 0.000 0.758 187 A CB 0.198 19.154 19.000 -0.073 0.000 0.991 187 A HN 0.833 nan 8.150 nan 0.000 0.502 188 N N 2.231 120.894 118.700 -0.061 0.000 2.399 188 N HA 0.141 4.881 4.740 -0.000 0.000 0.259 188 N C 0.968 176.405 175.510 -0.122 0.000 1.160 188 N CA 0.231 53.243 53.050 -0.064 0.000 0.946 188 N CB 0.943 39.423 38.487 -0.011 0.000 1.156 188 N HN 0.641 nan 8.380 nan 0.000 0.489 189 V N 1.739 121.523 119.914 -0.216 0.000 3.380 189 V HA 0.022 4.142 4.120 -0.000 0.000 0.268 189 V C 0.575 176.470 176.094 -0.332 0.000 1.168 189 V CA 1.257 63.370 62.300 -0.312 0.000 1.156 189 V CB -1.037 30.555 31.823 -0.386 0.000 0.785 189 V HN 0.636 nan 8.190 nan 0.000 0.487 190 H N 0.663 119.712 119.070 -0.035 0.000 2.542 190 H HA 0.705 5.261 4.556 -0.000 0.000 0.283 190 H C 1.237 176.579 175.328 0.023 0.000 1.059 190 H CA 0.116 56.159 56.048 -0.009 0.000 1.162 190 H CB 0.411 30.169 29.762 -0.007 0.000 1.539 190 H HN 0.572 nan 8.280 nan 0.000 0.543 191 A N 1.654 124.537 122.820 0.106 0.000 2.520 191 A HA 0.158 4.478 4.320 -0.000 0.000 0.245 191 A C 0.247 177.978 177.584 0.245 0.000 1.072 191 A CA -0.038 52.090 52.037 0.152 0.000 0.761 191 A CB 0.100 19.190 19.000 0.150 0.000 1.004 191 A HN 0.468 nan 8.150 nan 0.000 0.499 192 R N 1.819 122.425 120.500 0.177 0.000 2.255 192 R HA 0.467 4.807 4.340 -0.000 0.000 0.326 192 R C -0.082 176.213 176.300 -0.007 0.000 0.986 192 R CA -0.130 56.040 56.100 0.115 0.000 0.847 192 R CB 1.647 31.982 30.300 0.058 0.000 1.111 192 R HN 0.769 nan 8.270 nan 0.000 0.452 193 A N 2.687 125.358 122.820 -0.249 0.000 2.527 193 A HA 0.178 4.498 4.320 -0.000 0.000 0.313 193 A C 0.841 178.192 177.584 -0.389 0.000 1.410 193 A CA -0.664 50.989 52.037 -0.641 0.000 1.060 193 A CB -0.524 17.592 19.000 -1.474 0.000 1.137 193 A HN 1.060 nan 8.150 nan 0.000 0.542 194 C N 0.835 120.111 119.300 -0.039 0.000 3.385 194 C HA 0.540 5.000 4.460 -0.000 0.000 0.288 194 C C 1.189 176.279 174.990 0.166 0.000 1.429 194 C CA -0.292 58.762 59.018 0.060 0.000 1.778 194 C CB -1.067 26.697 27.740 0.041 0.000 2.503 194 C HN 0.854 nan 8.230 nan 0.000 0.646 195 G N 0.779 109.767 108.800 0.313 0.000 2.690 195 G HA2 0.279 4.239 3.960 -0.000 0.000 0.239 195 G HA3 0.279 4.239 3.960 -0.000 0.000 0.239 195 G C 0.842 175.806 174.900 0.107 0.000 1.233 195 G CA -0.381 44.859 45.100 0.234 0.000 0.847 195 G HN 0.562 nan 8.290 nan 0.000 0.588 196 R N -0.063 120.445 120.500 0.014 0.000 2.117 196 R HA -0.190 4.150 4.340 -0.000 0.000 0.243 196 R C 2.220 178.400 176.300 -0.199 0.000 1.143 196 R CA 1.787 57.873 56.100 -0.024 0.000 0.968 196 R CB -0.398 29.961 30.300 0.098 0.000 0.863 196 R HN 0.636 nan 8.270 nan 0.000 0.444 197 F N 0.071 119.501 119.950 -0.866 0.000 2.192 197 F HA -0.223 4.304 4.527 -0.000 0.000 0.301 197 F C 1.119 176.550 175.800 -0.615 0.000 1.079 197 F CA 1.397 58.698 58.000 -1.165 0.000 1.303 197 F CB 0.040 37.901 39.000 -1.900 0.000 1.024 197 F HN -0.058 nan 8.300 nan 0.000 0.494 198 F N -0.205 119.605 119.950 -0.234 0.000 2.695 198 F HA 0.222 4.749 4.527 -0.000 0.000 0.303 198 F C 0.431 176.124 175.800 -0.178 0.000 1.091 198 F CA -0.320 57.505 58.000 -0.291 0.000 1.300 198 F CB 0.014 38.869 39.000 -0.241 0.000 1.071 198 F HN -0.210 nan 8.300 nan 0.000 0.578 199 Q N 1.433 121.245 119.800 0.019 0.000 2.314 199 Q HA 0.256 4.596 4.340 -0.000 0.000 0.259 199 Q C -0.389 175.575 176.000 -0.059 0.000 0.951 199 Q CA -0.616 55.205 55.803 0.030 0.000 0.909 199 Q CB 1.984 30.723 28.738 0.002 0.000 1.236 199 Q HN 0.043 nan 8.270 nan 0.000 0.444 200 K N 0.602 120.872 120.400 -0.217 0.000 2.270 200 K HA 0.344 4.664 4.320 -0.000 0.000 0.276 200 K C 0.680 177.139 176.600 -0.234 0.000 1.023 200 K CA 1.016 57.089 56.287 -0.358 0.000 0.955 200 K CB 0.477 32.485 32.500 -0.820 0.000 0.975 200 K HN 0.780 nan 8.250 nan 0.000 0.471 201 G N 1.978 110.684 108.800 -0.156 0.000 2.697 201 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.200 201 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.200 201 G C 0.697 175.563 174.900 -0.056 0.000 1.106 201 G CA -0.340 44.705 45.100 -0.092 0.000 0.748 201 G HN 0.552 nan 8.290 nan 0.000 0.503 202 Q N 1.363 121.133 119.800 -0.050 0.000 2.435 202 Q HA 0.269 4.609 4.340 -0.000 0.000 0.207 202 Q C 2.234 178.227 176.000 -0.011 0.000 0.956 202 Q CA 1.829 57.622 55.803 -0.017 0.000 0.917 202 Q CB 0.092 28.829 28.738 -0.002 0.000 0.997 202 Q HN 1.637 nan 8.270 nan 0.000 0.497 203 G N 0.573 109.355 108.800 -0.029 0.000 5.452 203 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.310 203 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.310 203 G C 0.456 175.355 174.900 -0.000 0.000 1.392 203 G CA 0.585 45.675 45.100 -0.016 0.000 0.942 203 G HN 0.360 nan 8.290 nan 0.000 0.776 204 T N 2.573 117.139 114.554 0.019 0.000 2.723 204 T HA 0.525 4.875 4.350 -0.000 0.000 0.297 204 T C 0.286 174.999 174.700 0.021 0.000 0.925 204 T CA 0.664 62.787 62.100 0.039 0.000 1.030 204 T CB 0.047 68.954 68.868 0.064 0.000 0.905 204 T HN 1.621 nan 8.240 nan 0.000 0.502 205 C N 2.528 121.818 119.300 -0.017 0.000 3.275 205 C HA 0.650 5.110 4.460 -0.000 0.000 0.340 205 C C -0.972 173.936 174.990 -0.135 0.000 1.366 205 C CA -1.523 57.407 59.018 -0.147 0.000 1.227 205 C CB 0.294 27.963 27.740 -0.118 0.000 1.512 205 C HN 0.808 nan 8.230 nan 0.000 0.461 206 F N 2.234 121.801 119.950 -0.638 0.000 2.318 206 F HA 0.476 5.003 4.527 -0.000 0.000 0.356 206 F C -0.402 175.322 175.800 -0.127 0.000 1.109 206 F CA -0.600 57.163 58.000 -0.394 0.000 1.234 206 F CB -0.016 38.520 39.000 -0.774 0.000 1.545 206 F HN 0.804 nan 8.300 nan 0.000 0.534 207 Y N 6.084 126.214 120.300 -0.283 0.000 2.404 207 Y HA 0.224 4.774 4.550 -0.000 0.000 0.344 207 Y C -0.290 175.451 175.900 -0.265 0.000 0.995 207 Y CA -0.665 57.239 58.100 -0.326 0.000 1.201 207 Y CB 0.424 38.773 38.460 -0.186 0.000 1.151 207 Y HN 0.531 nan 8.280 nan 0.000 0.517 208 F N 3.022 122.515 119.950 -0.762 0.000 2.805 208 F HA 0.521 5.048 4.527 -0.000 0.000 0.317 208 F C 0.905 176.202 175.800 -0.838 0.000 1.146 208 F CA -0.610 56.929 58.000 -0.768 0.000 1.265 208 F CB 0.292 39.015 39.000 -0.461 0.000 0.992 208 F HN 0.630 nan 8.300 nan 0.000 0.511 209 G N 0.626 108.420 108.800 -1.676 0.000 2.147 209 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.244 209 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.244 209 G C 0.379 175.068 174.900 -0.352 0.000 1.005 209 G CA 0.490 45.158 45.100 -0.720 0.000 0.713 209 G HN 0.563 nan 8.290 nan 0.000 0.515 210 E N -2.765 117.042 120.200 -0.655 0.000 4.584 210 E HA -0.253 4.096 4.350 -0.000 0.000 0.282 210 E C 0.949 177.677 176.600 0.212 0.000 0.747 210 E CA 1.616 57.805 56.400 -0.352 0.000 1.563 210 E CB -1.073 28.523 29.700 -0.173 0.000 1.779 210 E HN 0.660 nan 8.360 nan 0.000 0.408 211 L N 0.838 122.215 121.223 0.257 0.000 2.357 211 L HA 0.205 4.545 4.340 -0.000 0.000 0.273 211 L C -1.522 175.487 176.870 0.231 0.000 1.080 211 L CA -1.875 53.124 54.840 0.264 0.000 0.803 211 L CB 0.344 42.494 42.059 0.151 0.000 1.174 211 L HN -0.176 nan 8.230 nan 0.000 0.443 212 P HA -0.226 nan 4.420 nan 0.000 0.216 212 P C 1.551 178.800 177.300 -0.085 0.000 1.157 212 P CA 1.037 64.034 63.100 -0.171 0.000 0.880 212 P CB 0.197 31.727 31.700 -0.283 0.000 0.791 213 L N -0.720 120.477 121.223 -0.044 0.000 2.046 213 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 213 L C 2.121 178.988 176.870 -0.005 0.000 1.077 213 L CA 2.056 56.874 54.840 -0.036 0.000 0.747 213 L CB -1.329 40.719 42.059 -0.018 0.000 0.896 213 L HN -0.135 nan 8.230 nan 0.000 0.432 214 S N -0.489 115.238 115.700 0.045 0.000 2.383 214 S HA -0.141 4.329 4.470 -0.000 0.000 0.227 214 S C 1.802 176.436 174.600 0.057 0.000 1.026 214 S CA 1.309 59.549 58.200 0.067 0.000 0.981 214 S CB -0.583 62.670 63.200 0.088 0.000 0.818 214 S HN 0.455 nan 8.310 nan 0.000 0.472 215 L N 2.233 123.465 121.223 0.014 0.000 2.012 215 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 215 L C 2.351 179.114 176.870 -0.178 0.000 1.073 215 L CA 2.037 56.686 54.840 -0.318 0.000 0.748 215 L CB -1.087 40.547 42.059 -0.709 0.000 0.891 215 L HN 0.249 nan 8.230 nan 0.000 0.431 216 A N -0.626 122.129 122.820 -0.108 0.000 1.902 216 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 216 A C 2.443 180.024 177.584 -0.004 0.000 1.181 216 A CA 1.829 53.830 52.037 -0.060 0.000 0.623 216 A CB -1.177 17.785 19.000 -0.063 0.000 0.818 216 A HN 0.601 nan 8.150 nan 0.000 0.443 217 A N -1.197 121.632 122.820 0.014 0.000 1.898 217 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 217 A C 2.189 179.814 177.584 0.067 0.000 1.181 217 A CA 1.657 53.736 52.037 0.069 0.000 0.620 217 A CB -1.137 17.904 19.000 0.068 0.000 0.819 217 A HN 0.594 nan 8.150 nan 0.000 0.442 218 C N -0.422 118.899 119.300 0.034 0.000 2.500 218 C HA 0.056 4.516 4.460 -0.000 0.000 0.273 218 C C 2.313 177.317 174.990 0.024 0.000 1.428 218 C CA 1.289 60.328 59.018 0.034 0.000 1.766 218 C CB -1.183 26.571 27.740 0.024 0.000 1.817 218 C HN 0.758 nan 8.230 nan 0.000 0.543 219 T N -3.428 111.133 114.554 0.011 0.000 3.174 219 T HA 0.158 4.508 4.350 -0.000 0.000 0.269 219 T C 0.258 174.988 174.700 0.050 0.000 1.017 219 T CA -0.060 62.056 62.100 0.028 0.000 0.899 219 T CB -0.126 68.748 68.868 0.009 0.000 1.077 219 T HN 0.289 nan 8.240 nan 0.000 0.552 220 K N 1.412 121.852 120.400 0.068 0.000 3.244 220 K HA -0.162 4.158 4.320 -0.000 0.000 0.270 220 K C -0.647 176.016 176.600 0.105 0.000 1.016 220 K CA 0.617 56.959 56.287 0.091 0.000 0.754 220 K CB -2.508 30.035 32.500 0.071 0.000 1.326 220 K HN 0.714 nan 8.250 nan 0.000 0.465 221 Q N -0.320 119.545 119.800 0.109 0.000 2.788 221 Q HA 0.136 4.476 4.340 -0.000 0.000 0.261 221 Q C 0.797 176.877 176.000 0.133 0.000 1.029 221 Q CA -0.411 55.450 55.803 0.096 0.000 0.848 221 Q CB 0.514 29.271 28.738 0.032 0.000 1.185 221 Q HN 0.459 nan 8.270 nan 0.000 0.482 222 W N 3.321 124.627 121.300 0.009 0.000 2.342 222 W HA -0.207 4.453 4.660 -0.000 0.000 0.297 222 W C 0.980 177.511 176.519 0.020 0.000 1.213 222 W CA 2.318 59.671 57.345 0.014 0.000 1.251 222 W CB 0.346 29.814 29.460 0.014 0.000 1.136 222 W HN 0.636 nan 8.180 nan 0.000 0.526 223 D N 0.380 120.795 120.400 0.024 0.000 2.123 223 D HA -0.209 4.431 4.640 -0.000 0.000 0.196 223 D C 2.028 178.258 176.300 -0.117 0.000 0.992 223 D CA 1.776 55.737 54.000 -0.066 0.000 0.833 223 D CB -1.071 39.737 40.800 0.013 0.000 0.954 223 D HN 0.150 nan 8.370 nan 0.000 0.455 224 V N 0.634 120.498 119.914 -0.083 0.000 2.379 224 V HA -0.171 3.949 4.120 -0.000 0.000 0.245 224 V C 2.948 178.975 176.094 -0.110 0.000 1.044 224 V CA 1.042 63.306 62.300 -0.060 0.000 1.036 224 V CB -0.313 31.481 31.823 -0.048 0.000 0.664 224 V HN 0.103 nan 8.190 nan 0.000 0.453 225 V N 0.197 119.983 119.914 -0.213 0.000 2.282 225 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 225 V C 2.607 178.427 176.094 -0.457 0.000 1.057 225 V CA 2.579 64.687 62.300 -0.321 0.000 1.032 225 V CB -0.768 30.829 31.823 -0.377 0.000 0.645 225 V HN 0.573 nan 8.190 nan 0.000 0.447 226 S N -1.383 113.912 115.700 -0.674 0.000 2.368 226 S HA -0.240 4.230 4.470 -0.000 0.000 0.225 226 S C 1.835 176.278 174.600 -0.263 0.000 1.030 226 S CA 1.987 59.842 58.200 -0.575 0.000 0.999 226 S CB -0.492 62.338 63.200 -0.618 0.000 0.844 226 S HN 0.689 nan 8.310 nan 0.000 0.459 227 Y N 2.291 122.436 120.300 -0.257 0.000 2.145 227 Y HA -0.097 4.453 4.550 -0.000 0.000 0.286 227 Y C 1.923 177.733 175.900 -0.149 0.000 1.145 227 Y CA 1.288 59.291 58.100 -0.163 0.000 1.148 227 Y CB -0.531 37.854 38.460 -0.125 0.000 0.981 227 Y HN 0.127 nan 8.280 nan 0.000 0.507 228 L N -0.460 120.650 121.223 -0.188 0.000 2.079 228 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 228 L C 2.431 179.128 176.870 -0.287 0.000 1.081 228 L CA 1.363 56.054 54.840 -0.249 0.000 0.752 228 L CB -0.603 41.373 42.059 -0.138 0.000 0.896 228 L HN 0.314 nan 8.230 nan 0.000 0.433 229 L N -1.016 120.055 121.223 -0.253 0.000 2.156 229 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 229 L C 2.156 178.900 176.870 -0.210 0.000 1.095 229 L CA 0.931 55.650 54.840 -0.201 0.000 0.770 229 L CB -0.167 41.780 42.059 -0.187 0.000 0.914 229 L HN 0.277 nan 8.230 nan 0.000 0.439 230 E N -0.448 119.590 120.200 -0.269 0.000 2.511 230 E HA 0.046 4.396 4.350 -0.000 0.000 0.209 230 E C 0.098 176.519 176.600 -0.298 0.000 0.986 230 E CA -0.126 56.136 56.400 -0.230 0.000 0.974 230 E CB 0.072 29.672 29.700 -0.167 0.000 1.030 230 E HN 0.573 nan 8.360 nan 0.000 0.490 231 N N 2.419 120.821 118.700 -0.497 0.000 2.441 231 N HA -0.013 4.727 4.740 -0.000 0.000 0.251 231 N C -1.630 173.645 175.510 -0.391 0.000 1.242 231 N CA -0.689 52.026 53.050 -0.559 0.000 0.898 231 N CB 0.645 38.543 38.487 -0.981 0.000 1.100 231 N HN -0.234 nan 8.380 nan 0.000 0.443 232 P HA -0.026 nan 4.420 nan 0.000 0.245 232 P C -0.052 176.993 177.300 -0.425 0.000 1.206 232 P CA 1.108 63.949 63.100 -0.432 0.000 0.781 232 P CB 0.075 31.504 31.700 -0.452 0.000 0.994 233 H N -0.601 118.405 119.070 -0.106 0.000 2.320 233 H HA 0.207 4.763 4.556 -0.000 0.000 0.309 233 H C 1.201 176.475 175.328 -0.089 0.000 1.057 233 H CA 0.674 56.677 56.048 -0.076 0.000 1.374 233 H CB 0.173 29.905 29.762 -0.050 0.000 1.421 233 H HN 0.058 nan 8.280 nan 0.000 0.532 234 Q N 1.177 120.966 119.800 -0.019 0.000 2.961 234 Q HA 0.205 4.545 4.340 -0.000 0.000 0.223 234 Q C -2.950 172.954 176.000 -0.159 0.000 0.859 234 Q CA -2.062 53.692 55.803 -0.081 0.000 0.771 234 Q CB 1.773 30.461 28.738 -0.082 0.000 1.389 234 Q HN 0.125 nan 8.270 nan 0.000 0.460 235 P HA 0.077 nan 4.420 nan 0.000 0.268 235 P C -0.667 176.546 177.300 -0.144 0.000 1.204 235 P CA 0.128 63.128 63.100 -0.168 0.000 0.768 235 P CB 1.009 32.636 31.700 -0.123 0.000 0.842 236 A N 3.178 125.892 122.820 -0.176 0.000 2.388 236 A HA 0.329 4.649 4.320 -0.000 0.000 0.257 236 A C 0.616 178.261 177.584 0.102 0.000 1.095 236 A CA -0.174 51.796 52.037 -0.112 0.000 0.791 236 A CB -0.080 18.834 19.000 -0.143 0.000 1.029 236 A HN 0.510 nan 8.150 nan 0.000 0.489 237 S N 1.652 117.582 115.700 0.383 0.000 2.499 237 S HA 0.362 4.832 4.470 -0.000 0.000 0.279 237 S C 1.025 175.667 174.600 0.071 0.000 1.219 237 S CA -0.691 57.594 58.200 0.142 0.000 1.062 237 S CB 0.079 63.304 63.200 0.041 0.000 0.978 237 S HN 0.565 nan 8.310 nan 0.000 0.489 238 L N 4.327 125.564 121.223 0.023 0.000 2.353 238 L HA -0.099 4.241 4.340 -0.000 0.000 0.220 238 L C 2.220 179.093 176.870 0.005 0.000 1.133 238 L CA 1.127 55.971 54.840 0.007 0.000 0.798 238 L CB -0.235 41.820 42.059 -0.006 0.000 0.922 238 L HN 0.745 nan 8.230 nan 0.000 0.445 239 Q N -0.215 119.582 119.800 -0.005 0.000 2.425 239 Q HA 0.206 4.546 4.340 -0.000 0.000 0.204 239 Q C 0.898 176.882 176.000 -0.026 0.000 0.933 239 Q CA -0.054 55.743 55.803 -0.011 0.000 0.939 239 Q CB 0.239 28.964 28.738 -0.021 0.000 1.044 239 Q HN 0.452 nan 8.270 nan 0.000 0.513 240 A N 1.676 124.470 122.820 -0.044 0.000 2.483 240 A HA 0.275 4.594 4.320 -0.000 0.000 0.238 240 A C 0.506 178.083 177.584 -0.012 0.000 1.070 240 A CA 0.321 52.311 52.037 -0.078 0.000 0.770 240 A CB 0.198 19.154 19.000 -0.072 0.000 1.008 240 A HN 0.257 nan 8.150 nan 0.000 0.497 241 T N -0.708 113.833 114.554 -0.021 0.000 2.916 241 T HA 0.612 4.962 4.350 -0.000 0.000 0.292 241 T C -0.372 174.332 174.700 0.007 0.000 1.064 241 T CA -0.293 61.807 62.100 -0.000 0.000 1.011 241 T CB 1.390 70.244 68.868 -0.022 0.000 1.152 241 T HN 0.758 nan 8.240 nan 0.000 0.510 242 D N 0.145 120.553 120.400 0.013 0.000 2.440 242 D HA 0.188 4.828 4.640 -0.000 0.000 0.269 242 D C 1.707 178.011 176.300 0.007 0.000 1.249 242 D CA -0.011 53.998 54.000 0.015 0.000 1.055 242 D CB 0.033 40.848 40.800 0.025 0.000 1.104 242 D HN 0.598 nan 8.370 nan 0.000 0.561 243 S N -1.621 114.087 115.700 0.013 0.000 2.469 243 S HA -0.179 4.291 4.470 -0.000 0.000 0.238 243 S C 1.126 175.725 174.600 -0.003 0.000 0.998 243 S CA 0.698 58.903 58.200 0.009 0.000 0.957 243 S CB -0.355 62.855 63.200 0.017 0.000 0.764 243 S HN 0.457 nan 8.310 nan 0.000 0.514 244 Q N 0.315 120.111 119.800 -0.007 0.000 2.198 244 Q HA 0.337 4.677 4.340 -0.000 0.000 0.209 244 Q C 1.193 177.154 176.000 -0.065 0.000 0.848 244 Q CA 0.492 56.277 55.803 -0.030 0.000 0.974 244 Q CB 0.362 29.081 28.738 -0.032 0.000 1.115 244 Q HN 0.741 nan 8.270 nan 0.000 0.494 245 G N 1.596 110.358 108.800 -0.064 0.000 2.143 245 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.249 245 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.249 245 G C 0.024 174.805 174.900 -0.198 0.000 0.981 245 G CA -0.192 44.846 45.100 -0.103 0.000 0.665 245 G HN 0.269 nan 8.290 nan 0.000 0.528 246 N N 1.872 120.479 118.700 -0.155 0.000 2.430 246 N HA 0.392 5.132 4.740 -0.000 0.000 0.265 246 N C 0.986 176.521 175.510 0.042 0.000 1.100 246 N CA 0.780 53.724 53.050 -0.176 0.000 0.961 246 N CB 1.255 39.768 38.487 0.044 0.000 1.075 246 N HN 0.625 nan 8.380 nan 0.000 0.478 247 T N -1.971 112.721 114.554 0.230 0.000 2.732 247 T HA 0.064 4.414 4.350 -0.000 0.000 0.287 247 T C 1.529 176.336 174.700 0.179 0.000 0.993 247 T CA -0.672 61.556 62.100 0.213 0.000 0.966 247 T CB 0.664 69.673 68.868 0.235 0.000 1.047 247 T HN 0.125 nan 8.240 nan 0.000 0.527 248 V N 0.814 120.779 119.914 0.086 0.000 2.469 248 V HA -0.096 4.024 4.120 -0.000 0.000 0.251 248 V C 2.316 178.424 176.094 0.024 0.000 1.064 248 V CA 1.738 64.067 62.300 0.049 0.000 1.066 248 V CB -1.082 30.750 31.823 0.014 0.000 0.667 248 V HN 0.786 nan 8.190 nan 0.000 0.461 249 L N -0.807 120.387 121.223 -0.049 0.000 2.056 249 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 249 L C 2.480 179.381 176.870 0.052 0.000 1.078 249 L CA 2.046 56.785 54.840 -0.168 0.000 0.749 249 L CB -0.971 40.867 42.059 -0.368 0.000 0.901 249 L HN 0.407 nan 8.230 nan 0.000 0.433 250 H N -0.098 119.040 119.070 0.115 0.000 2.352 250 H HA -0.123 4.433 4.556 -0.000 0.000 0.299 250 H C 2.323 177.766 175.328 0.191 0.000 1.097 250 H CA 1.472 57.612 56.048 0.153 0.000 1.311 250 H CB -0.156 29.680 29.762 0.123 0.000 1.377 250 H HN 0.357 nan 8.280 nan 0.000 0.504 251 A N 0.693 123.692 122.820 0.298 0.000 1.902 251 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 251 A C 2.313 180.031 177.584 0.224 0.000 1.181 251 A CA 1.335 53.529 52.037 0.263 0.000 0.623 251 A CB -0.764 18.279 19.000 0.071 0.000 0.818 251 A HN 0.333 nan 8.150 nan 0.000 0.443 252 L N -0.370 120.969 121.223 0.192 0.000 2.083 252 L HA -0.095 4.245 4.340 -0.000 0.000 0.209 252 L C 1.309 178.307 176.870 0.213 0.000 1.083 252 L CA 0.222 55.185 54.840 0.204 0.000 0.752 252 L CB -0.673 41.545 42.059 0.265 0.000 0.899 252 L HN 0.181 nan 8.230 nan 0.000 0.433 256 S N 1.774 117.528 115.700 0.090 0.000 2.624 256 S HA 0.712 5.182 4.470 -0.000 0.000 0.263 256 S C -0.157 174.474 174.600 0.051 0.000 1.287 256 S CA 0.455 58.692 58.200 0.062 0.000 0.990 256 S CB 1.150 64.382 63.200 0.053 0.000 0.950 256 S HN 0.557 nan 8.310 nan 0.000 0.561 257 D N -0.496 119.926 120.400 0.036 0.000 2.958 257 D HA 0.352 4.992 4.640 -0.000 0.000 0.306 257 D C -0.583 175.731 176.300 0.023 0.000 1.226 257 D CA -0.802 53.217 54.000 0.030 0.000 1.032 257 D CB -0.065 40.753 40.800 0.030 0.000 1.400 257 D HN 0.384 nan 8.370 nan 0.000 0.587 258 N N -0.993 117.719 118.700 0.019 0.000 2.234 258 N HA 0.143 4.883 4.740 -0.000 0.000 0.227 258 N C -0.434 175.084 175.510 0.013 0.000 1.151 258 N CA -0.092 52.968 53.050 0.016 0.000 0.865 258 N CB 0.482 38.977 38.487 0.014 0.000 1.066 258 N HN 0.495 nan 8.380 nan 0.000 0.515 259 S N -0.512 115.196 115.700 0.013 0.000 2.523 259 S HA 0.502 4.972 4.470 -0.000 0.000 0.275 259 S C 1.374 175.978 174.600 0.007 0.000 1.281 259 S CA -0.446 57.761 58.200 0.011 0.000 1.050 259 S CB 2.005 65.213 63.200 0.014 0.000 0.937 259 S HN 0.183 nan 8.310 nan 0.000 0.492 260 A N 2.746 125.570 122.820 0.006 0.000 1.930 260 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 260 A C 2.035 179.619 177.584 -0.000 0.000 1.175 260 A CA 1.402 53.440 52.037 0.002 0.000 0.627 260 A CB -0.998 18.004 19.000 0.003 0.000 0.815 260 A HN 0.850 nan 8.150 nan 0.000 0.443 261 E N 0.745 120.948 120.200 0.004 0.000 2.130 261 E HA -0.171 4.178 4.350 -0.000 0.000 0.196 261 E C 1.531 178.132 176.600 0.003 0.000 0.998 261 E CA 1.595 57.997 56.400 0.004 0.000 0.806 261 E CB -0.199 29.507 29.700 0.009 0.000 0.738 261 E HN 0.610 nan 8.360 nan 0.000 0.459 262 N N -0.728 117.974 118.700 0.004 0.000 2.415 262 N HA -0.016 4.724 4.740 -0.000 0.000 0.176 262 N C 1.528 177.033 175.510 -0.008 0.000 1.042 262 N CA 0.264 53.317 53.050 0.005 0.000 0.902 262 N CB 0.139 38.635 38.487 0.015 0.000 0.986 262 N HN 0.183 nan 8.380 nan 0.000 0.447 263 I N 0.741 121.298 120.570 -0.021 0.000 2.852 263 I HA 0.117 4.287 4.170 -0.000 0.000 0.264 263 I C 1.853 177.920 176.117 -0.083 0.000 1.179 263 I CA 0.353 61.624 61.300 -0.048 0.000 1.480 263 I CB -0.170 37.802 38.000 -0.047 0.000 1.111 263 I HN -0.000 nan 8.210 nan 0.000 0.441 264 A N 0.473 123.256 122.820 -0.061 0.000 1.902 264 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 264 A C 2.263 179.806 177.584 -0.067 0.000 1.181 264 A CA 1.809 53.806 52.037 -0.068 0.000 0.623 264 A CB -0.944 18.032 19.000 -0.040 0.000 0.818 264 A HN 0.476 nan 8.150 nan 0.000 0.443 265 L N -0.699 120.500 121.223 -0.040 0.000 2.109 265 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 265 L C 2.488 179.349 176.870 -0.015 0.000 1.086 265 L CA 0.718 55.544 54.840 -0.023 0.000 0.760 265 L CB -0.296 41.762 42.059 -0.000 0.000 0.910 265 L HN 0.251 nan 8.230 nan 0.000 0.437 266 V N -1.033 118.870 119.914 -0.020 0.000 2.358 266 V HA -0.277 3.842 4.120 -0.000 0.000 0.246 266 V C 2.526 178.604 176.094 -0.026 0.000 1.047 266 V CA 2.236 64.539 62.300 0.005 0.000 1.035 266 V CB -0.565 31.261 31.823 0.006 0.000 0.658 266 V HN 0.424 nan 8.190 nan 0.000 0.452 267 T N 0.474 114.928 114.554 -0.166 0.000 2.746 267 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 267 T C 1.290 175.911 174.700 -0.132 0.000 1.039 267 T CA 1.248 63.131 62.100 -0.361 0.000 1.142 267 T CB -0.231 68.296 68.868 -0.568 0.000 0.866 267 T HN 0.735 nan 8.240 nan 0.000 0.444 271 D N 0.489 121.071 120.400 0.303 0.000 2.144 271 D HA -0.060 4.580 4.640 -0.000 0.000 0.199 271 D C 2.168 178.517 176.300 0.081 0.000 0.984 271 D CA 1.761 55.881 54.000 0.200 0.000 0.834 271 D CB -0.653 40.239 40.800 0.154 0.000 0.955 271 D HN 0.580 nan 8.370 nan 0.000 0.465 272 G N 0.733 109.530 108.800 -0.004 0.000 2.440 272 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 272 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 272 G C 1.766 176.811 174.900 0.242 0.000 1.154 272 G CA 0.407 45.468 45.100 -0.065 0.000 0.767 272 G HN 0.261 nan 8.290 nan 0.000 0.552 273 L N -0.189 121.170 121.223 0.227 0.000 2.056 273 L HA 0.023 4.363 4.340 -0.000 0.000 0.207 273 L C 2.909 179.820 176.870 0.068 0.000 1.078 273 L CA 0.476 55.411 54.840 0.157 0.000 0.749 273 L CB -0.383 41.701 42.059 0.041 0.000 0.901 273 L HN 0.173 nan 8.230 nan 0.000 0.433 274 L N -0.769 120.476 121.223 0.037 0.000 2.046 274 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 274 L C 2.735 179.636 176.870 0.052 0.000 1.077 274 L CA 1.347 56.206 54.840 0.031 0.000 0.747 274 L CB -0.487 41.610 42.059 0.062 0.000 0.896 274 L HN 0.337 nan 8.230 nan 0.000 0.432 275 Q N -0.367 119.477 119.800 0.073 0.000 2.084 275 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 275 Q C 2.435 178.484 176.000 0.082 0.000 0.978 275 Q CA 1.658 57.503 55.803 0.070 0.000 0.844 275 Q CB -0.313 28.465 28.738 0.066 0.000 0.898 275 Q HN 0.569 nan 8.270 nan 0.000 0.426 276 A N 0.947 123.840 122.820 0.121 0.000 1.902 276 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 276 A C 2.305 179.917 177.584 0.047 0.000 1.181 276 A CA 1.678 53.775 52.037 0.101 0.000 0.623 276 A CB -1.227 17.846 19.000 0.123 0.000 0.818 276 A HN 0.493 nan 8.150 nan 0.000 0.443 277 G N -0.580 108.242 108.800 0.037 0.000 2.422 277 G HA2 0.020 3.980 3.960 -0.000 0.000 0.218 277 G HA3 0.020 3.980 3.960 -0.000 0.000 0.218 277 G C 1.674 176.582 174.900 0.013 0.000 1.146 277 G CA 1.288 46.397 45.100 0.015 0.000 0.769 277 G HN 0.839 nan 8.290 nan 0.000 0.547 278 A N 0.201 123.034 122.820 0.020 0.000 2.076 278 A HA -0.004 4.316 4.320 -0.000 0.000 0.220 278 A C 2.272 179.863 177.584 0.012 0.000 1.160 278 A CA 1.864 53.910 52.037 0.015 0.000 0.653 278 A CB -0.293 18.719 19.000 0.019 0.000 0.801 278 A HN 0.412 nan 8.150 nan 0.000 0.455 279 R N -1.129 119.381 120.500 0.016 0.000 2.123 279 R HA 0.266 4.606 4.340 -0.000 0.000 0.209 279 R C 1.688 177.989 176.300 0.002 0.000 1.078 279 R CA 0.490 56.597 56.100 0.011 0.000 1.028 279 R CB -0.106 30.206 30.300 0.019 0.000 0.939 279 R HN 0.459 nan 8.270 nan 0.000 0.463 280 L N 0.202 121.426 121.223 0.001 0.000 2.307 280 L HA 0.100 4.440 4.340 -0.000 0.000 0.211 280 L C 0.665 177.530 176.870 -0.009 0.000 1.099 280 L CA 0.150 54.984 54.840 -0.009 0.000 0.816 280 L CB 0.615 42.666 42.059 -0.014 0.000 0.952 280 L HN 0.382 nan 8.230 nan 0.000 0.455 281 C N -3.472 115.825 119.300 -0.005 0.000 3.517 281 C HA 0.387 4.847 4.460 -0.000 0.000 0.202 281 C C -1.245 173.743 174.990 -0.004 0.000 1.370 281 C CA -1.575 57.439 59.018 -0.006 0.000 1.308 281 C CB -0.295 27.441 27.740 -0.007 0.000 1.840 281 C HN 0.040 nan 8.230 nan 0.000 0.525 282 P HA -0.124 nan 4.420 nan 0.000 0.220 282 P C 1.471 178.768 177.300 -0.004 0.000 1.148 282 P CA 2.241 65.339 63.100 -0.002 0.000 0.803 282 P CB -0.068 31.631 31.700 -0.002 0.000 0.782 283 T N -3.803 110.748 114.554 -0.005 0.000 3.129 283 T HA 0.155 4.505 4.350 -0.000 0.000 0.251 283 T C 0.606 175.302 174.700 -0.006 0.000 1.117 283 T CA -0.153 61.944 62.100 -0.006 0.000 1.034 283 T CB -0.613 68.251 68.868 -0.007 0.000 0.968 283 T HN -0.193 nan 8.240 nan 0.000 0.526 284 V N 2.632 122.543 119.914 -0.005 0.000 2.394 284 V HA 0.337 4.457 4.120 -0.000 0.000 0.282 284 V C -0.093 175.999 176.094 -0.003 0.000 1.031 284 V CA -0.897 61.401 62.300 -0.004 0.000 0.881 284 V CB 1.608 33.429 31.823 -0.004 0.000 0.982 284 V HN 0.370 nan 8.190 nan 0.000 0.451 285 Q N 4.762 124.560 119.800 -0.002 0.000 2.472 285 Q HA 0.301 4.641 4.340 -0.000 0.000 0.227 285 Q C 0.965 176.966 176.000 0.002 0.000 1.156 285 Q CA -0.149 55.653 55.803 -0.002 0.000 0.924 285 Q CB 1.205 29.941 28.738 -0.005 0.000 1.354 285 Q HN 0.702 nan 8.270 nan 0.000 0.525 286 L N 0.937 122.159 121.223 -0.003 0.000 2.127 286 L HA -0.211 4.128 4.340 -0.000 0.000 0.211 286 L C 1.683 178.549 176.870 -0.008 0.000 1.089 286 L CA 1.362 56.197 54.840 -0.008 0.000 0.757 286 L CB -0.074 41.966 42.059 -0.032 0.000 0.899 286 L HN 0.533 nan 8.230 nan 0.000 0.434 287 E N -0.320 119.879 120.200 -0.001 0.000 2.478 287 E HA -0.144 4.206 4.350 -0.000 0.000 0.198 287 E C 0.789 177.397 176.600 0.013 0.000 1.046 287 E CA 0.416 56.822 56.400 0.010 0.000 0.870 287 E CB 0.071 29.797 29.700 0.042 0.000 0.818 287 E HN 0.458 nan 8.360 nan 0.000 0.527 288 D N 0.159 120.570 120.400 0.019 0.000 2.349 288 D HA 0.084 4.724 4.640 -0.000 0.000 0.214 288 D C 0.337 176.671 176.300 0.057 0.000 1.063 288 D CA 0.122 54.140 54.000 0.030 0.000 0.847 288 D CB 0.365 41.175 40.800 0.015 0.000 0.933 288 D HN 0.138 nan 8.370 nan 0.000 0.513 289 I N 1.830 122.446 120.570 0.077 0.000 2.533 289 I HA 0.036 4.206 4.170 -0.000 0.000 0.284 289 I C 0.710 176.958 176.117 0.218 0.000 1.109 289 I CA 0.129 61.502 61.300 0.123 0.000 1.412 289 I CB 0.488 38.566 38.000 0.129 0.000 1.396 289 I HN -0.389 nan 8.210 nan 0.000 0.543 290 R N 5.036 125.621 120.500 0.141 0.000 2.428 290 R HA 0.267 4.607 4.340 -0.000 0.000 0.294 290 R C -0.033 176.273 176.300 0.011 0.000 1.000 290 R CA -0.830 55.349 56.100 0.132 0.000 0.960 290 R CB 0.926 31.271 30.300 0.075 0.000 1.076 290 R HN 0.642 nan 8.270 nan 0.000 0.475 291 N N 1.858 120.493 118.700 -0.109 0.000 2.328 291 N HA -0.031 4.709 4.740 -0.000 0.000 0.277 291 N C 0.630 176.086 175.510 -0.090 0.000 1.286 291 N CA -0.431 52.483 53.050 -0.228 0.000 0.949 291 N CB 0.242 38.491 38.487 -0.396 0.000 1.136 291 N HN 0.304 nan 8.380 nan 0.000 0.550 292 L N -1.401 119.773 121.223 -0.082 0.000 2.456 292 L HA 0.019 4.359 4.340 -0.000 0.000 0.224 292 L C 1.361 178.214 176.870 -0.028 0.000 1.148 292 L CA 1.467 56.281 54.840 -0.044 0.000 0.825 292 L CB -1.430 40.606 42.059 -0.039 0.000 0.937 292 L HN 0.562 nan 8.230 nan 0.000 0.450 293 Q N -1.350 118.432 119.800 -0.029 0.000 2.246 293 Q HA 0.079 4.419 4.340 -0.000 0.000 0.202 293 Q C 0.354 176.358 176.000 0.006 0.000 0.883 293 Q CA 0.180 55.976 55.803 -0.011 0.000 0.952 293 Q CB 0.061 28.791 28.738 -0.012 0.000 1.078 293 Q HN 0.249 nan 8.270 nan 0.000 0.493 294 D N -1.013 119.392 120.400 0.007 0.000 3.068 294 D HA -0.163 4.477 4.640 -0.000 0.000 0.218 294 D C -1.276 175.057 176.300 0.054 0.000 1.145 294 D CA 0.440 54.456 54.000 0.025 0.000 0.896 294 D CB -0.975 39.838 40.800 0.021 0.000 1.105 294 D HN 0.275 nan 8.370 nan 0.000 0.423 295 L N 1.059 122.325 121.223 0.073 0.000 2.287 295 L HA 0.470 4.810 4.340 -0.000 0.000 0.287 295 L C 1.333 178.357 176.870 0.257 0.000 1.022 295 L CA -0.559 54.360 54.840 0.132 0.000 0.814 295 L CB 1.564 43.698 42.059 0.126 0.000 1.217 295 L HN 0.102 nan 8.230 nan 0.000 0.420 296 T N -0.327 114.354 114.554 0.211 0.000 2.748 296 T HA 0.161 4.511 4.350 -0.000 0.000 0.304 296 T C -1.871 172.897 174.700 0.113 0.000 1.041 296 T CA -1.322 60.895 62.100 0.196 0.000 1.033 296 T CB 0.796 69.719 68.868 0.092 0.000 0.995 296 T HN 0.324 nan 8.240 nan 0.000 0.536 297 P HA -0.064 nan 4.420 nan 0.000 0.215 297 P C 1.727 179.064 177.300 0.061 0.000 1.153 297 P CA 0.364 63.374 63.100 -0.149 0.000 0.853 297 P CB -0.085 31.528 31.700 -0.144 0.000 0.788 298 L N -0.248 121.014 121.223 0.064 0.000 1.989 298 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 298 L C 1.965 178.976 176.870 0.235 0.000 1.071 298 L CA 2.127 57.026 54.840 0.099 0.000 0.749 298 L CB -0.954 41.111 42.059 0.010 0.000 0.890 298 L HN -0.207 nan 8.230 nan 0.000 0.431 299 K N -0.516 119.993 120.400 0.182 0.000 2.155 299 K HA -0.082 4.238 4.320 -0.000 0.000 0.203 299 K C 2.160 178.853 176.600 0.155 0.000 1.052 299 K CA 1.061 57.456 56.287 0.180 0.000 0.948 299 K CB -0.635 31.945 32.500 0.133 0.000 0.728 299 K HN 0.402 nan 8.250 nan 0.000 0.448 300 L N 0.796 122.119 121.223 0.165 0.000 2.017 300 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 300 L C 2.276 179.226 176.870 0.132 0.000 1.073 300 L CA 1.492 56.425 54.840 0.154 0.000 0.745 300 L CB -0.461 41.733 42.059 0.225 0.000 0.894 300 L HN 0.108 nan 8.230 nan 0.000 0.432 301 A N -0.176 122.747 122.820 0.172 0.000 1.908 301 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 301 A C 2.436 180.084 177.584 0.106 0.000 1.181 301 A CA 1.897 54.039 52.037 0.176 0.000 0.627 301 A CB -0.827 18.335 19.000 0.270 0.000 0.818 301 A HN 0.575 nan 8.150 nan 0.000 0.445 302 A N -0.294 122.591 122.820 0.108 0.000 1.877 302 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 302 A C 2.174 179.701 177.584 -0.095 0.000 1.186 302 A CA 2.050 53.988 52.037 -0.166 0.000 0.620 302 A CB -0.518 18.393 19.000 -0.148 0.000 0.822 302 A HN 0.547 nan 8.150 nan 0.000 0.443 303 K N -0.657 119.736 120.400 -0.013 0.000 2.063 303 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 303 K C 0.980 177.568 176.600 -0.020 0.000 1.048 303 K CA 1.572 57.851 56.287 -0.013 0.000 0.928 303 K CB -0.065 32.444 32.500 0.015 0.000 0.713 303 K HN 0.327 nan 8.250 nan 0.000 0.442 304 E N -0.540 119.658 120.200 -0.003 0.000 2.465 304 E HA 0.055 4.405 4.350 -0.000 0.000 0.191 304 E C 0.591 177.184 176.600 -0.012 0.000 1.053 304 E CA 0.571 56.968 56.400 -0.005 0.000 0.869 304 E CB 0.626 30.333 29.700 0.011 0.000 0.977 304 E HN 0.582 nan 8.360 nan 0.000 0.483 305 G N 2.382 111.161 108.800 -0.035 0.000 2.179 305 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.257 305 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.257 305 G C 0.234 175.123 174.900 -0.018 0.000 1.010 305 G CA 0.100 45.173 45.100 -0.045 0.000 0.736 305 G HN 0.027 nan 8.290 nan 0.000 0.513 306 K N 0.986 121.392 120.400 0.010 0.000 2.307 306 K HA 0.318 4.638 4.320 -0.000 0.000 0.240 306 K C 1.702 178.348 176.600 0.077 0.000 1.214 306 K CA -0.679 55.636 56.287 0.047 0.000 1.149 306 K CB -0.007 32.536 32.500 0.072 0.000 1.668 306 K HN 0.293 nan 8.250 nan 0.000 0.314 307 I N 0.274 120.869 120.570 0.041 0.000 2.353 307 I HA -0.172 3.997 4.170 -0.000 0.000 0.248 307 I C 1.852 178.052 176.117 0.139 0.000 1.119 307 I CA 0.915 62.254 61.300 0.065 0.000 1.417 307 I CB -0.377 37.620 38.000 -0.005 0.000 1.078 307 I HN 0.329 nan 8.210 nan 0.000 0.421 308 E N 0.935 121.185 120.200 0.083 0.000 2.031 308 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 308 E C 2.336 178.978 176.600 0.071 0.000 0.994 308 E CA 1.095 57.535 56.400 0.066 0.000 0.800 308 E CB -0.314 29.404 29.700 0.029 0.000 0.752 308 E HN 0.455 nan 8.360 nan 0.000 0.447 309 I N 0.320 120.923 120.570 0.056 0.000 2.394 309 I HA -0.232 3.938 4.170 -0.000 0.000 0.251 309 I C 2.242 178.393 176.117 0.057 0.000 1.136 309 I CA 0.473 61.779 61.300 0.009 0.000 1.425 309 I CB -0.058 37.921 38.000 -0.036 0.000 1.079 309 I HN -0.000 nan 8.210 nan 0.000 0.425 310 F N 1.808 121.749 119.950 -0.016 0.000 2.095 310 F HA -0.286 4.241 4.527 -0.000 0.000 0.298 310 F C 2.581 178.379 175.800 -0.003 0.000 1.104 310 F CA 1.758 59.754 58.000 -0.007 0.000 1.232 310 F CB -0.273 38.728 39.000 0.003 0.000 0.987 310 F HN -0.103 nan 8.300 nan 0.000 0.475 311 R N -1.204 119.367 120.500 0.119 0.000 2.096 311 R HA -0.214 4.126 4.340 -0.000 0.000 0.235 311 R C 2.189 178.445 176.300 -0.074 0.000 1.127 311 R CA 1.629 57.731 56.100 0.004 0.000 0.968 311 R CB -0.861 29.494 30.300 0.092 0.000 0.861 311 R HN 0.469 nan 8.270 nan 0.000 0.440 312 H N 0.797 119.789 119.070 -0.129 0.000 2.321 312 H HA -0.042 4.514 4.556 -0.000 0.000 0.300 312 H C 1.881 177.088 175.328 -0.201 0.000 1.087 312 H CA 1.879 57.833 56.048 -0.156 0.000 1.319 312 H CB -0.062 29.591 29.762 -0.182 0.000 1.379 312 H HN 0.069 nan 8.280 nan 0.000 0.501 313 I N -0.046 120.382 120.570 -0.236 0.000 2.252 313 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 313 I C 2.531 178.489 176.117 -0.266 0.000 1.102 313 I CA 0.774 61.908 61.300 -0.276 0.000 1.385 313 I CB -0.251 37.615 38.000 -0.222 0.000 1.064 313 I HN 0.327 nan 8.210 nan 0.000 0.414 314 L N 0.644 121.646 121.223 -0.369 0.000 2.042 314 L HA -0.289 4.051 4.340 -0.000 0.000 0.210 314 L C 2.692 179.521 176.870 -0.068 0.000 1.076 314 L CA 1.829 56.492 54.840 -0.295 0.000 0.749 314 L CB -0.461 41.300 42.059 -0.497 0.000 0.893 314 L HN 0.444 nan 8.230 nan 0.000 0.432 315 Q N -0.098 119.619 119.800 -0.139 0.000 2.084 315 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 315 Q C 2.196 178.182 176.000 -0.023 0.000 0.978 315 Q CA 1.555 57.306 55.803 -0.087 0.000 0.844 315 Q CB 0.012 28.665 28.738 -0.141 0.000 0.898 315 Q HN 0.456 nan 8.270 nan 0.000 0.426 316 R N 0.210 120.633 120.500 -0.129 0.000 2.189 316 R HA -0.084 4.256 4.340 -0.000 0.000 0.223 316 R C 1.682 177.960 176.300 -0.036 0.000 1.092 316 R CA 0.952 56.992 56.100 -0.101 0.000 0.989 316 R CB -0.042 30.152 30.300 -0.176 0.000 0.876 316 R HN 0.347 nan 8.270 nan 0.000 0.457 317 E N -0.246 119.945 120.200 -0.015 0.000 2.526 317 E HA -0.051 4.299 4.350 -0.000 0.000 0.198 317 E C -0.655 175.784 176.600 -0.269 0.000 1.091 317 E CA 0.298 56.637 56.400 -0.102 0.000 0.880 317 E CB 0.249 29.885 29.700 -0.107 0.000 0.873 317 E HN 0.027 nan 8.360 nan 0.000 0.527 318 F N 0.000 119.902 119.950 -0.080 0.000 2.286 318 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 318 F CA 0.000 57.963 58.000 -0.062 0.000 1.383 318 F CB 0.000 38.962 39.000 -0.063 0.000 1.145 318 F HN 0.000 nan 8.300 nan 0.000 0.574