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 2hxr_1_B DATA FIRST_RESID 90 DATA SEQUENCE RGSLRIAVTP TFTSYFIGPL XADFYARYPS ITLQLQEXSQ EKIEDXLCRD DATA SEQUENCE ELDVGIAFAP VHSPELEAIP LLTESLALVV AQHHPLAVHE QVALSRLHDE DATA SEQUENCE KLVLLSAEFA TREQIDHYCE KAGLHPQVVI EANSISAVLE LIRRTSLSTL DATA SEQUENCE LPAAIATQHD GLKAISLAPP LLERTAVLLR RKNSWQTAAA KAFLHXALDK DATA SEQUENCE CA 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 90 R HA 0.000 nan 4.340 nan 0.000 0.208 90 R C 0.000 176.314 176.300 0.024 0.000 0.893 90 R CA 0.000 56.112 56.100 0.021 0.000 0.921 90 R CB 0.000 30.308 30.300 0.013 0.000 0.687 91 G N 0.209 109.024 108.800 0.024 0.000 2.695 91 G HA2 0.614 4.573 3.960 -0.001 0.000 0.213 91 G HA3 0.614 4.573 3.960 -0.001 0.000 0.213 91 G C -0.328 174.593 174.900 0.035 0.000 1.406 91 G CA -0.261 44.853 45.100 0.022 0.000 1.049 91 G HN 0.035 nan 8.290 nan 0.000 0.573 92 S N -1.563 114.148 115.700 0.019 0.000 2.632 92 S HA 0.673 5.142 4.470 -0.001 0.000 0.289 92 S C -1.663 172.923 174.600 -0.023 0.000 1.115 92 S CA -0.389 57.818 58.200 0.012 0.000 0.889 92 S CB 1.939 65.138 63.200 -0.002 0.000 1.116 92 S HN 0.543 nan 8.310 nan 0.000 0.486 93 L N 2.050 123.238 121.223 -0.058 0.000 2.541 93 L HA 0.496 4.835 4.340 -0.001 0.000 0.266 93 L C -1.306 175.448 176.870 -0.193 0.000 0.966 93 L CA -0.224 54.519 54.840 -0.161 0.000 0.871 93 L CB 1.282 43.190 42.059 -0.253 0.000 1.232 93 L HN 0.632 nan 8.230 nan 0.000 0.408 94 R N 5.913 126.299 120.500 -0.189 0.000 2.204 94 R HA 0.656 4.995 4.340 -0.001 0.000 0.341 94 R C -0.883 175.274 176.300 -0.237 0.000 1.035 94 R CA -0.316 55.682 56.100 -0.170 0.000 0.887 94 R CB 0.877 31.109 30.300 -0.114 0.000 1.114 94 R HN 0.533 nan 8.270 nan 0.000 0.473 95 I N 1.839 122.253 120.570 -0.259 0.000 2.441 95 I HA 0.550 4.719 4.170 -0.001 0.000 0.295 95 I C -0.088 175.928 176.117 -0.167 0.000 0.994 95 I CA -0.637 60.484 61.300 -0.298 0.000 1.144 95 I CB 2.068 39.821 38.000 -0.411 0.000 1.314 95 I HN 0.564 nan 8.210 nan 0.000 0.445 96 A N 5.372 128.106 122.820 -0.142 0.000 2.414 96 A HA 0.889 5.209 4.320 -0.001 0.000 0.306 96 A C -1.392 176.151 177.584 -0.068 0.000 1.054 96 A CA -0.623 51.366 52.037 -0.081 0.000 0.724 96 A CB 2.041 21.000 19.000 -0.069 0.000 1.267 96 A HN 0.493 nan 8.150 nan 0.000 0.418 97 V N 1.164 121.070 119.914 -0.013 0.000 3.087 97 V HA 0.725 4.844 4.120 -0.001 0.000 0.306 97 V C 0.210 176.380 176.094 0.128 0.000 1.187 97 V CA 0.117 62.433 62.300 0.027 0.000 0.999 97 V CB 2.687 34.543 31.823 0.055 0.000 1.049 97 V HN 1.408 nan 8.190 nan 0.000 0.431 98 T N 2.990 117.690 114.554 0.244 0.000 2.899 98 T HA 0.346 4.695 4.350 -0.001 0.000 0.295 98 T C -1.832 173.014 174.700 0.243 0.000 1.033 98 T CA -0.967 61.273 62.100 0.233 0.000 1.084 98 T CB 0.980 70.017 68.868 0.281 0.000 0.979 98 T HN 0.552 nan 8.240 nan 0.000 0.532 99 P HA -0.256 nan 4.420 nan 0.000 0.220 99 P C 1.944 179.343 177.300 0.166 0.000 1.155 99 P CA 2.206 65.439 63.100 0.221 0.000 0.880 99 P CB -0.389 31.533 31.700 0.369 0.000 0.790 100 T N -3.921 110.684 114.554 0.086 0.000 2.788 100 T HA -0.181 4.168 4.350 -0.001 0.000 0.268 100 T C 1.610 176.288 174.700 -0.038 0.000 1.044 100 T CA 1.154 63.274 62.100 0.032 0.000 1.139 100 T CB -1.591 67.269 68.868 -0.015 0.000 0.867 100 T HN 0.043 nan 8.240 nan 0.000 0.454 101 F N 2.040 121.996 119.950 0.010 0.000 2.293 101 F HA 0.011 4.538 4.527 -0.001 0.000 0.300 101 F C 2.911 178.626 175.800 -0.142 0.000 1.086 101 F CA 1.006 58.844 58.000 -0.270 0.000 1.375 101 F CB -0.989 37.887 39.000 -0.207 0.000 1.045 101 F HN 0.149 nan 8.300 nan 0.000 0.516 102 T N -1.316 113.329 114.554 0.152 0.000 2.833 102 T HA -0.165 4.185 4.350 -0.001 0.000 0.269 102 T C 1.941 176.718 174.700 0.128 0.000 1.054 102 T CA 1.623 63.801 62.100 0.131 0.000 1.135 102 T CB -0.323 68.625 68.868 0.133 0.000 0.869 102 T HN 0.145 nan 8.240 nan 0.000 0.466 103 S N 0.240 116.041 115.700 0.168 0.000 2.603 103 S HA 0.118 4.588 4.470 -0.001 0.000 0.220 103 S C 1.025 175.833 174.600 0.346 0.000 0.967 103 S CA 0.214 58.564 58.200 0.250 0.000 0.920 103 S CB -0.122 63.243 63.200 0.276 0.000 0.773 103 S HN 0.897 nan 8.310 nan 0.000 0.529 104 Y N -4.192 116.214 120.300 0.177 0.000 2.537 104 Y HA 0.396 4.946 4.550 -0.001 0.000 0.302 104 Y C 1.074 177.102 175.900 0.213 0.000 0.959 104 Y CA -0.739 57.455 58.100 0.158 0.000 0.971 104 Y CB -0.231 38.320 38.460 0.152 0.000 1.416 104 Y HN 0.078 nan 8.280 nan 0.000 0.585 105 F N 0.813 120.475 119.950 -0.480 0.000 2.315 105 F HA 0.209 4.736 4.527 -0.001 0.000 0.284 105 F C 1.924 177.671 175.800 -0.089 0.000 1.049 105 F CA 0.934 58.781 58.000 -0.255 0.000 1.323 105 F CB -0.157 38.627 39.000 -0.359 0.000 1.113 105 F HN 0.038 nan 8.300 nan 0.000 0.544 106 I N 0.888 121.510 120.570 0.085 0.000 2.286 106 I HA -0.065 4.104 4.170 -0.001 0.000 0.248 106 I C 2.445 178.554 176.117 -0.013 0.000 1.115 106 I CA 1.658 62.990 61.300 0.053 0.000 1.392 106 I CB -1.222 36.865 38.000 0.145 0.000 1.065 106 I HN 0.241 nan 8.210 nan 0.000 0.418 107 G N 0.856 109.655 108.800 -0.002 0.000 2.514 107 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.217 107 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.217 107 G C -0.269 174.617 174.900 -0.024 0.000 1.198 107 G CA 1.048 46.150 45.100 0.004 0.000 0.780 107 G HN 0.314 nan 8.290 nan 0.000 0.565 108 P HA 0.024 nan 4.420 nan 0.000 0.215 108 P C 1.135 178.369 177.300 -0.110 0.000 1.153 108 P CA 0.248 63.296 63.100 -0.085 0.000 0.853 108 P CB -0.013 31.619 31.700 -0.114 0.000 0.788 112 D N -0.135 120.335 120.400 0.117 0.000 2.117 112 D HA -0.047 4.592 4.640 -0.001 0.000 0.198 112 D C 1.543 177.912 176.300 0.115 0.000 0.982 112 D CA 1.625 55.670 54.000 0.075 0.000 0.828 112 D CB -0.343 40.468 40.800 0.018 0.000 0.967 112 D HN 0.426 nan 8.370 nan 0.000 0.464 113 F N 0.489 120.489 119.950 0.084 0.000 2.069 113 F HA -0.290 4.237 4.527 -0.001 0.000 0.298 113 F C 2.366 178.282 175.800 0.195 0.000 1.113 113 F CA 1.365 59.475 58.000 0.183 0.000 1.214 113 F CB -0.512 38.648 39.000 0.266 0.000 0.978 113 F HN -0.042 nan 8.300 nan 0.000 0.474 114 Y N 0.866 121.360 120.300 0.323 0.000 2.128 114 Y HA -0.245 4.305 4.550 -0.001 0.000 0.284 114 Y C 2.353 178.264 175.900 0.019 0.000 1.154 114 Y CA 1.796 60.012 58.100 0.193 0.000 1.149 114 Y CB -1.042 37.523 38.460 0.175 0.000 0.976 114 Y HN 0.113 nan 8.280 nan 0.000 0.505 115 A N 0.527 123.344 122.820 -0.004 0.000 1.908 115 A HA -0.248 4.071 4.320 -0.001 0.000 0.218 115 A C 2.407 179.808 177.584 -0.305 0.000 1.181 115 A CA 2.028 53.992 52.037 -0.121 0.000 0.627 115 A CB -0.842 18.153 19.000 -0.009 0.000 0.818 115 A HN 0.578 nan 8.150 nan 0.000 0.445 116 R N -2.249 118.018 120.500 -0.389 0.000 2.090 116 R HA -0.064 4.275 4.340 -0.001 0.000 0.228 116 R C -0.380 175.354 176.300 -0.943 0.000 1.110 116 R CA 1.028 56.717 56.100 -0.684 0.000 0.973 116 R CB -0.031 29.762 30.300 -0.844 0.000 0.869 116 R HN 0.530 nan 8.270 nan 0.000 0.440 117 Y N 0.152 120.165 120.300 -0.478 0.000 2.511 117 Y HA 0.322 4.871 4.550 -0.001 0.000 0.356 117 Y C -1.866 173.788 175.900 -0.411 0.000 1.002 117 Y CA -2.531 55.305 58.100 -0.439 0.000 1.127 117 Y CB 1.566 39.672 38.460 -0.589 0.000 1.137 117 Y HN 0.103 nan 8.280 nan 0.000 0.652 118 P HA -0.193 nan 4.420 nan 0.000 0.221 118 P C 1.541 178.728 177.300 -0.188 0.000 1.145 118 P CA 1.364 64.095 63.100 -0.614 0.000 0.795 118 P CB 0.567 31.973 31.700 -0.490 0.000 0.775 119 S N -1.190 114.470 115.700 -0.067 0.000 2.562 119 S HA 0.087 4.557 4.470 -0.001 0.000 0.221 119 S C 0.931 175.572 174.600 0.068 0.000 0.975 119 S CA -0.321 57.888 58.200 0.016 0.000 0.918 119 S CB -0.704 62.503 63.200 0.012 0.000 0.772 119 S HN 0.013 nan 8.310 nan 0.000 0.531 120 I N 2.663 123.299 120.570 0.109 0.000 2.304 120 I HA 0.185 4.354 4.170 -0.001 0.000 0.291 120 I C -0.026 176.222 176.117 0.218 0.000 1.018 120 I CA -0.451 60.950 61.300 0.169 0.000 1.260 120 I CB 1.572 39.727 38.000 0.259 0.000 1.390 120 I HN -0.012 nan 8.210 nan 0.000 0.475 121 T N 7.683 122.326 114.554 0.149 0.000 2.870 121 T HA 0.373 4.722 4.350 -0.001 0.000 0.300 121 T C 0.022 174.788 174.700 0.110 0.000 0.989 121 T CA -0.120 62.059 62.100 0.132 0.000 1.139 121 T CB 0.290 69.204 68.868 0.077 0.000 0.920 121 T HN 0.284 nan 8.240 nan 0.000 0.537 122 L N 3.216 124.506 121.223 0.111 0.000 2.334 122 L HA 0.579 4.918 4.340 -0.001 0.000 0.276 122 L C 0.107 176.976 176.870 -0.000 0.000 1.014 122 L CA -0.793 54.075 54.840 0.046 0.000 0.815 122 L CB 1.763 43.877 42.059 0.092 0.000 1.268 122 L HN 0.548 nan 8.230 nan 0.000 0.428 123 Q N 3.640 123.410 119.800 -0.049 0.000 2.290 123 Q HA 0.451 4.791 4.340 -0.001 0.000 0.269 123 Q C -1.952 174.003 176.000 -0.075 0.000 1.016 123 Q CA -0.574 55.199 55.803 -0.049 0.000 0.754 123 Q CB 2.407 31.116 28.738 -0.048 0.000 1.247 123 Q HN 0.483 nan 8.270 nan 0.000 0.451 124 L N 3.929 125.123 121.223 -0.048 0.000 2.333 124 L HA 0.568 4.907 4.340 -0.001 0.000 0.280 124 L C -1.626 175.230 176.870 -0.025 0.000 1.004 124 L CA -0.205 54.608 54.840 -0.045 0.000 0.820 124 L CB 1.810 43.857 42.059 -0.019 0.000 1.247 124 L HN 0.863 nan 8.230 nan 0.000 0.416 125 Q N 4.086 123.870 119.800 -0.028 0.000 2.292 125 Q HA 0.338 4.678 4.340 -0.001 0.000 0.270 125 Q C -0.820 175.182 176.000 0.003 0.000 1.024 125 Q CA -0.601 55.195 55.803 -0.011 0.000 0.768 125 Q CB 2.851 31.575 28.738 -0.023 0.000 1.250 125 Q HN 0.720 nan 8.270 nan 0.000 0.447 129 Q N 0.768 120.602 119.800 0.057 0.000 2.096 129 Q HA -0.177 4.162 4.340 -0.001 0.000 0.204 129 Q C 1.404 177.432 176.000 0.048 0.000 0.982 129 Q CA 2.502 58.345 55.803 0.066 0.000 0.850 129 Q CB -0.343 28.460 28.738 0.108 0.000 0.901 129 Q HN 0.812 nan 8.270 nan 0.000 0.422 130 E N 0.573 120.806 120.200 0.055 0.000 2.070 130 E HA -0.212 4.137 4.350 -0.001 0.000 0.197 130 E C 1.922 178.535 176.600 0.020 0.000 1.004 130 E CA 1.803 58.233 56.400 0.050 0.000 0.805 130 E CB -0.017 29.707 29.700 0.040 0.000 0.744 130 E HN 0.321 nan 8.360 nan 0.000 0.451 131 K N 0.158 120.560 120.400 0.005 0.000 2.148 131 K HA -0.071 4.248 4.320 -0.001 0.000 0.204 131 K C 2.157 178.750 176.600 -0.011 0.000 1.050 131 K CA 0.963 57.245 56.287 -0.008 0.000 0.942 131 K CB -0.107 32.383 32.500 -0.018 0.000 0.724 131 K HN 0.174 nan 8.250 nan 0.000 0.446 132 I N 1.273 121.838 120.570 -0.009 0.000 2.202 132 I HA -0.237 3.933 4.170 -0.001 0.000 0.242 132 I C 2.160 178.264 176.117 -0.022 0.000 1.091 132 I CA 1.327 62.614 61.300 -0.021 0.000 1.368 132 I CB -0.248 37.738 38.000 -0.023 0.000 1.058 132 I HN 0.216 nan 8.210 nan 0.000 0.410 133 E N 0.539 120.735 120.200 -0.007 0.000 2.077 133 E HA -0.205 4.145 4.350 -0.001 0.000 0.193 133 E C 0.802 177.397 176.600 -0.008 0.000 0.989 133 E CA 0.821 57.218 56.400 -0.005 0.000 0.800 133 E CB -0.151 29.561 29.700 0.020 0.000 0.746 133 E HN 0.427 nan 8.360 nan 0.000 0.452 137 C N 0.838 120.117 119.300 -0.034 0.000 2.432 137 C HA -0.059 4.401 4.460 -0.001 0.000 0.280 137 C C 2.230 177.199 174.990 -0.036 0.000 1.353 137 C CA 0.860 59.857 59.018 -0.034 0.000 1.766 137 C CB -1.028 26.697 27.740 -0.025 0.000 1.924 137 C HN 0.310 nan 8.230 nan 0.000 0.509 138 R N 0.484 120.965 120.500 -0.033 0.000 2.356 138 R HA 0.089 4.428 4.340 -0.001 0.000 0.234 138 R C -0.229 176.050 176.300 -0.034 0.000 0.929 138 R CA 0.150 56.231 56.100 -0.031 0.000 1.084 138 R CB -0.226 30.058 30.300 -0.027 0.000 1.105 138 R HN 0.369 nan 8.270 nan 0.000 0.515 139 D N 0.822 121.198 120.400 -0.040 0.000 2.837 139 D HA -0.177 4.463 4.640 -0.001 0.000 0.230 139 D C -0.060 176.217 176.300 -0.040 0.000 1.152 139 D CA 1.128 55.104 54.000 -0.041 0.000 0.736 139 D CB -0.695 40.082 40.800 -0.038 0.000 1.084 139 D HN 0.465 nan 8.370 nan 0.000 0.429 140 E N -0.634 119.541 120.200 -0.041 0.000 2.474 140 E HA 0.236 4.585 4.350 -0.001 0.000 0.195 140 E C 0.513 177.082 176.600 -0.052 0.000 1.039 140 E CA 0.318 56.694 56.400 -0.041 0.000 0.881 140 E CB 0.775 30.454 29.700 -0.035 0.000 0.970 140 E HN 0.360 nan 8.360 nan 0.000 0.486 141 L N -0.126 121.060 121.223 -0.062 0.000 2.415 141 L HA 0.286 4.625 4.340 -0.001 0.000 0.256 141 L C 0.039 176.853 176.870 -0.093 0.000 1.010 141 L CA -0.701 54.089 54.840 -0.084 0.000 0.826 141 L CB 2.246 44.253 42.059 -0.087 0.000 1.405 141 L HN -0.155 nan 8.230 nan 0.000 0.410 142 D N -0.034 120.290 120.400 -0.127 0.000 2.394 142 D HA 0.179 4.818 4.640 -0.001 0.000 0.226 142 D C -0.098 176.115 176.300 -0.145 0.000 0.990 142 D CA 1.037 54.959 54.000 -0.129 0.000 0.902 142 D CB 1.461 42.170 40.800 -0.152 0.000 1.038 142 D HN 0.084 nan 8.370 nan 0.000 0.499 143 V N 0.007 119.801 119.914 -0.199 0.000 2.888 143 V HA 0.683 4.802 4.120 -0.001 0.000 0.309 143 V C -0.010 175.975 176.094 -0.182 0.000 1.114 143 V CA -0.965 61.222 62.300 -0.189 0.000 0.940 143 V CB 2.296 33.963 31.823 -0.260 0.000 1.021 143 V HN 0.143 nan 8.190 nan 0.000 0.426 144 G N 2.588 111.308 108.800 -0.134 0.000 2.574 144 G HA2 0.855 4.814 3.960 -0.001 0.000 0.299 144 G HA3 0.855 4.814 3.960 -0.001 0.000 0.299 144 G C -1.518 173.281 174.900 -0.169 0.000 1.298 144 G CA -0.647 44.372 45.100 -0.135 0.000 0.952 144 G HN 0.598 nan 8.290 nan 0.000 0.477 145 I N 0.925 121.354 120.570 -0.234 0.000 2.478 145 I HA 0.636 4.806 4.170 -0.001 0.000 0.287 145 I C 0.315 176.176 176.117 -0.426 0.000 1.042 145 I CA -0.565 60.463 61.300 -0.454 0.000 1.067 145 I CB 1.778 39.332 38.000 -0.742 0.000 1.233 145 I HN 0.769 nan 8.210 nan 0.000 0.431 146 A N 5.542 128.126 122.820 -0.394 0.000 4.504 146 A HA 0.886 5.205 4.320 -0.001 0.000 0.202 146 A C -1.700 175.606 177.584 -0.462 0.000 0.770 146 A CA -0.356 51.524 52.037 -0.261 0.000 0.714 146 A CB 0.934 19.903 19.000 -0.051 0.000 1.741 146 A HN 0.445 nan 8.150 nan 0.000 0.888 147 F N -0.869 119.134 119.950 0.088 0.000 2.603 147 F HA 0.694 5.221 4.527 -0.001 0.000 0.317 147 F C 0.644 176.436 175.800 -0.014 0.000 1.066 147 F CA -0.297 57.738 58.000 0.059 0.000 0.941 147 F CB 2.017 41.060 39.000 0.072 0.000 1.291 147 F HN 0.725 nan 8.300 nan 0.000 0.472 148 A N 2.263 125.206 122.820 0.205 0.000 2.371 148 A HA 0.619 4.939 4.320 -0.001 0.000 0.257 148 A C -2.405 175.207 177.584 0.046 0.000 1.089 148 A CA -1.116 50.963 52.037 0.070 0.000 0.794 148 A CB -0.427 18.609 19.000 0.060 0.000 1.029 148 A HN 0.448 nan 8.150 nan 0.000 0.488 149 P HA 0.412 nan 4.420 nan 0.000 0.286 149 P C -0.838 176.310 177.300 -0.252 0.000 1.261 149 P CA -0.360 62.679 63.100 -0.103 0.000 0.821 149 P CB 1.316 32.969 31.700 -0.077 0.000 1.013 150 V N 3.975 123.787 119.914 -0.170 0.000 2.546 150 V HA 0.059 4.178 4.120 -0.001 0.000 0.284 150 V C 1.633 177.624 176.094 -0.171 0.000 1.050 150 V CA -0.101 62.094 62.300 -0.175 0.000 0.981 150 V CB 0.304 32.086 31.823 -0.069 0.000 0.990 150 V HN 0.638 nan 8.190 nan 0.000 0.474 151 H N 1.138 120.217 119.070 0.015 0.000 2.547 151 H HA 0.122 4.677 4.556 -0.001 0.000 0.272 151 H C 1.326 176.654 175.328 0.000 0.000 0.971 151 H CA 0.522 56.575 56.048 0.008 0.000 1.245 151 H CB 0.613 30.380 29.762 0.007 0.000 1.440 151 H HN 0.560 nan 8.280 nan 0.000 0.540 152 S N 1.673 117.431 115.700 0.097 0.000 2.452 152 S HA 0.164 4.633 4.470 -0.001 0.000 0.284 152 S C -1.677 172.937 174.600 0.023 0.000 1.171 152 S CA -1.486 56.743 58.200 0.049 0.000 1.064 152 S CB 1.326 64.543 63.200 0.028 0.000 0.967 152 S HN -0.047 nan 8.310 nan 0.000 0.484 153 P HA -0.065 nan 4.420 nan 0.000 0.221 153 P C 0.994 178.289 177.300 -0.008 0.000 1.150 153 P CA 0.629 63.732 63.100 0.005 0.000 0.800 153 P CB 0.103 31.806 31.700 0.005 0.000 0.787 154 E N -0.406 119.786 120.200 -0.014 0.000 2.511 154 E HA -0.013 4.337 4.350 -0.001 0.000 0.196 154 E C 0.226 176.807 176.600 -0.031 0.000 1.066 154 E CA 0.389 56.773 56.400 -0.027 0.000 0.871 154 E CB -0.431 29.250 29.700 -0.033 0.000 0.863 154 E HN 0.315 nan 8.360 nan 0.000 0.520 155 L N 1.241 122.450 121.223 -0.023 0.000 2.325 155 L HA 0.387 4.726 4.340 -0.001 0.000 0.278 155 L C 0.240 177.095 176.870 -0.024 0.000 1.023 155 L CA -0.727 54.097 54.840 -0.027 0.000 0.811 155 L CB 1.980 44.023 42.059 -0.026 0.000 1.249 155 L HN -0.032 nan 8.230 nan 0.000 0.431 156 E N 1.689 121.873 120.200 -0.026 0.000 2.204 156 E HA 0.648 4.998 4.350 -0.001 0.000 0.276 156 E C -1.254 175.332 176.600 -0.023 0.000 0.974 156 E CA -0.679 55.709 56.400 -0.019 0.000 0.815 156 E CB 1.980 31.672 29.700 -0.014 0.000 1.119 156 E HN 0.679 nan 8.360 nan 0.000 0.393 157 A N 5.063 127.872 122.820 -0.019 0.000 2.330 157 A HA 0.592 4.911 4.320 -0.001 0.000 0.327 157 A C -0.753 176.821 177.584 -0.016 0.000 1.155 157 A CA -0.664 51.358 52.037 -0.025 0.000 0.803 157 A CB 0.614 19.600 19.000 -0.024 0.000 1.208 157 A HN 0.633 nan 8.150 nan 0.000 0.477 158 I N 3.245 123.801 120.570 -0.023 0.000 2.410 158 I HA 0.292 4.461 4.170 -0.001 0.000 0.286 158 I C -2.471 173.632 176.117 -0.023 0.000 1.009 158 I CA -2.218 59.075 61.300 -0.012 0.000 1.111 158 I CB 2.294 40.293 38.000 -0.001 0.000 1.262 158 I HN 0.387 nan 8.210 nan 0.000 0.443 159 P HA -0.028 nan 4.420 nan 0.000 0.264 159 P C -0.026 177.263 177.300 -0.019 0.000 1.183 159 P CA 0.076 63.172 63.100 -0.006 0.000 0.763 159 P CB 0.966 32.673 31.700 0.012 0.000 0.807 160 L N 4.818 126.015 121.223 -0.043 0.000 2.541 160 L HA 0.408 4.748 4.340 -0.001 0.000 0.187 160 L C -0.138 176.718 176.870 -0.025 0.000 1.098 160 L CA 1.269 56.066 54.840 -0.071 0.000 0.846 160 L CB -0.145 41.783 42.059 -0.217 0.000 1.151 160 L HN 0.353 nan 8.230 nan 0.000 0.492 161 L N -4.490 116.732 121.223 -0.002 0.000 2.838 161 L HA 0.602 4.941 4.340 -0.001 0.000 0.266 161 L C -0.831 176.105 176.870 0.109 0.000 1.040 161 L CA -0.519 54.358 54.840 0.062 0.000 0.906 161 L CB 1.112 43.223 42.059 0.086 0.000 1.501 161 L HN -0.280 nan 8.230 nan 0.000 0.407 162 T N 0.592 115.211 114.554 0.108 0.000 2.758 162 T HA 0.468 4.817 4.350 -0.001 0.000 0.285 162 T C -0.748 174.023 174.700 0.119 0.000 0.981 162 T CA -0.172 61.993 62.100 0.109 0.000 0.965 162 T CB 0.951 69.854 68.868 0.057 0.000 0.927 162 T HN 0.705 nan 8.240 nan 0.000 0.448 163 E N 2.728 123.022 120.200 0.157 0.000 2.134 163 E HA 0.452 4.801 4.350 -0.001 0.000 0.278 163 E C -0.674 175.924 176.600 -0.005 0.000 0.959 163 E CA -0.648 55.819 56.400 0.112 0.000 0.783 163 E CB 0.648 30.500 29.700 0.252 0.000 1.095 163 E HN 0.677 nan 8.360 nan 0.000 0.399 164 S N 4.587 120.260 115.700 -0.045 0.000 2.500 164 S HA 0.454 4.924 4.470 -0.001 0.000 0.301 164 S C -0.076 174.469 174.600 -0.091 0.000 1.092 164 S CA -0.980 57.173 58.200 -0.078 0.000 1.030 164 S CB 1.001 64.161 63.200 -0.066 0.000 1.031 164 S HN 0.490 nan 8.310 nan 0.000 0.483 165 L N 2.472 123.635 121.223 -0.100 0.000 2.416 165 L HA 0.594 4.934 4.340 -0.001 0.000 0.272 165 L C 0.583 177.405 176.870 -0.080 0.000 1.161 165 L CA -0.247 54.540 54.840 -0.090 0.000 0.845 165 L CB 0.726 42.734 42.059 -0.084 0.000 1.119 165 L HN 0.984 nan 8.230 nan 0.000 0.464 166 A N 3.389 126.162 122.820 -0.078 0.000 2.435 166 A HA 0.675 4.994 4.320 -0.001 0.000 0.296 166 A C -1.133 176.405 177.584 -0.076 0.000 1.147 166 A CA -0.663 51.330 52.037 -0.073 0.000 0.775 166 A CB 1.565 20.521 19.000 -0.073 0.000 1.340 166 A HN 0.533 nan 8.150 nan 0.000 0.427 167 L N 1.672 122.846 121.223 -0.081 0.000 2.283 167 L HA 0.501 4.841 4.340 -0.001 0.000 0.287 167 L C -0.732 176.064 176.870 -0.123 0.000 1.073 167 L CA 0.127 54.906 54.840 -0.102 0.000 0.822 167 L CB 0.531 42.524 42.059 -0.111 0.000 1.186 167 L HN 0.349 nan 8.230 nan 0.000 0.436 168 V N 6.579 126.423 119.914 -0.118 0.000 2.383 168 V HA 0.572 4.691 4.120 -0.001 0.000 0.275 168 V C 0.101 176.100 176.094 -0.157 0.000 1.036 168 V CA -0.136 62.094 62.300 -0.115 0.000 0.889 168 V CB 1.333 33.107 31.823 -0.081 0.000 0.985 168 V HN 0.673 nan 8.190 nan 0.000 0.459 169 V N 2.479 122.284 119.914 -0.182 0.000 3.167 169 V HA 1.029 5.148 4.120 -0.001 0.000 0.310 169 V C 0.037 176.041 176.094 -0.150 0.000 1.207 169 V CA -0.933 61.233 62.300 -0.223 0.000 1.059 169 V CB 1.800 33.335 31.823 -0.479 0.000 1.079 169 V HN 0.943 nan 8.190 nan 0.000 0.446 170 A N 0.266 122.979 122.820 -0.178 0.000 2.304 170 A HA 0.468 4.788 4.320 -0.001 0.000 0.271 170 A C 0.862 178.310 177.584 -0.226 0.000 1.091 170 A CA -0.180 51.711 52.037 -0.243 0.000 0.812 170 A CB 0.507 19.207 19.000 -0.499 0.000 1.056 170 A HN 0.977 nan 8.150 nan 0.000 0.489 171 Q N 0.257 119.981 119.800 -0.127 0.000 2.234 171 Q HA -0.188 4.151 4.340 -0.001 0.000 0.206 171 Q C 1.128 177.125 176.000 -0.005 0.000 0.980 171 Q CA 1.776 57.559 55.803 -0.034 0.000 0.869 171 Q CB -0.261 28.493 28.738 0.026 0.000 0.912 171 Q HN 0.981 nan 8.270 nan 0.000 0.436 172 H N -1.556 117.549 119.070 0.057 0.000 2.533 172 H HA 0.076 4.632 4.556 -0.001 0.000 0.271 172 H C 0.374 175.737 175.328 0.058 0.000 1.000 172 H CA -0.104 55.969 56.048 0.043 0.000 1.149 172 H CB -0.260 29.516 29.762 0.022 0.000 1.375 172 H HN 0.153 nan 8.280 nan 0.000 0.582 173 H N 3.831 122.789 119.070 -0.187 0.000 2.764 173 H HA 0.034 4.590 4.556 -0.001 0.000 0.341 173 H C -1.288 174.039 175.328 -0.001 0.000 1.072 173 H CA -1.565 54.433 56.048 -0.082 0.000 1.444 173 H CB 1.783 31.474 29.762 -0.119 0.000 1.458 173 H HN 0.137 nan 8.280 nan 0.000 0.572 174 P HA -0.164 nan 4.420 nan 0.000 0.217 174 P C 1.362 178.768 177.300 0.177 0.000 1.148 174 P CA 1.153 64.234 63.100 -0.031 0.000 0.828 174 P CB 0.348 31.969 31.700 -0.131 0.000 0.783 175 L N -1.468 120.044 121.223 0.481 0.000 2.567 175 L HA 0.195 4.535 4.340 -0.001 0.000 0.225 175 L C 2.520 179.554 176.870 0.274 0.000 1.119 175 L CA 0.423 55.521 54.840 0.429 0.000 0.871 175 L CB -0.751 41.516 42.059 0.347 0.000 1.036 175 L HN -0.114 nan 8.230 nan 0.000 0.459 176 A N 0.066 123.002 122.820 0.192 0.000 2.131 176 A HA -0.172 4.147 4.320 -0.001 0.000 0.220 176 A C 2.333 179.922 177.584 0.008 0.000 1.158 176 A CA 1.547 53.621 52.037 0.062 0.000 0.665 176 A CB -0.574 18.453 19.000 0.044 0.000 0.795 176 A HN 0.244 nan 8.150 nan 0.000 0.460 177 V N -0.275 119.604 119.914 -0.059 0.000 2.809 177 V HA -0.061 4.059 4.120 -0.001 0.000 0.256 177 V C 0.856 176.804 176.094 -0.243 0.000 1.080 177 V CA 1.094 63.282 62.300 -0.185 0.000 1.102 177 V CB -0.832 30.814 31.823 -0.295 0.000 0.705 177 V HN 0.731 nan 8.190 nan 0.000 0.475 178 H N -0.551 118.528 119.070 0.015 0.000 2.488 178 H HA 0.356 4.911 4.556 -0.001 0.000 0.347 178 H C 0.977 176.301 175.328 -0.006 0.000 1.174 178 H CA 0.102 56.153 56.048 0.005 0.000 1.307 178 H CB 1.077 30.842 29.762 0.006 0.000 1.517 178 H HN 0.095 nan 8.280 nan 0.000 0.554 179 E N 0.488 120.763 120.200 0.125 0.000 2.389 179 E HA -0.008 4.342 4.350 -0.001 0.000 0.199 179 E C -0.242 176.383 176.600 0.042 0.000 0.978 179 E CA 0.302 56.736 56.400 0.056 0.000 0.912 179 E CB 0.749 30.469 29.700 0.033 0.000 0.907 179 E HN 0.624 nan 8.360 nan 0.000 0.494 180 Q N 0.400 120.233 119.800 0.055 0.000 2.340 180 Q HA 0.422 4.762 4.340 -0.001 0.000 0.276 180 Q C -1.519 174.461 176.000 -0.033 0.000 1.048 180 Q CA -0.699 55.108 55.803 0.006 0.000 0.832 180 Q CB 2.424 31.161 28.738 -0.002 0.000 1.373 180 Q HN 0.031 nan 8.270 nan 0.000 0.409 181 V N -0.722 119.151 119.914 -0.068 0.000 3.078 181 V HA 0.977 5.096 4.120 -0.001 0.000 0.311 181 V C -0.543 175.500 176.094 -0.085 0.000 1.138 181 V CA -0.777 61.447 62.300 -0.126 0.000 1.007 181 V CB 1.402 33.137 31.823 -0.146 0.000 1.045 181 V HN 0.921 nan 8.190 nan 0.000 0.432 182 A N 1.951 124.718 122.820 -0.088 0.000 2.462 182 A HA 0.518 4.838 4.320 -0.001 0.000 0.243 182 A C 0.900 178.456 177.584 -0.047 0.000 1.076 182 A CA -0.092 51.910 52.037 -0.059 0.000 0.773 182 A CB 0.328 19.294 19.000 -0.055 0.000 1.010 182 A HN 1.422 nan 8.150 nan 0.000 0.493 183 L N 3.111 124.312 121.223 -0.038 0.000 2.129 183 L HA -0.184 4.155 4.340 -0.001 0.000 0.212 183 L C 2.678 179.538 176.870 -0.018 0.000 1.087 183 L CA 2.846 57.668 54.840 -0.030 0.000 0.757 183 L CB -0.722 41.320 42.059 -0.028 0.000 0.896 183 L HN 0.890 nan 8.230 nan 0.000 0.434 184 S N -1.539 114.151 115.700 -0.018 0.000 2.465 184 S HA -0.178 4.292 4.470 -0.001 0.000 0.241 184 S C 2.017 176.630 174.600 0.022 0.000 1.000 184 S CA 0.447 58.645 58.200 -0.003 0.000 0.964 184 S CB -0.586 62.600 63.200 -0.023 0.000 0.763 184 S HN 0.435 nan 8.310 nan 0.000 0.512 185 R N 1.150 121.652 120.500 0.004 0.000 2.120 185 R HA 0.135 4.474 4.340 -0.001 0.000 0.234 185 R C 2.136 178.465 176.300 0.048 0.000 1.123 185 R CA 0.842 56.953 56.100 0.018 0.000 0.975 185 R CB -1.122 29.170 30.300 -0.013 0.000 0.866 185 R HN 0.487 nan 8.270 nan 0.000 0.446 186 L N 0.136 121.378 121.223 0.032 0.000 2.187 186 L HA -0.226 4.113 4.340 -0.001 0.000 0.213 186 L C 2.705 179.601 176.870 0.045 0.000 1.100 186 L CA 1.240 56.095 54.840 0.025 0.000 0.765 186 L CB -0.665 41.394 42.059 0.000 0.000 0.904 186 L HN 0.315 nan 8.230 nan 0.000 0.437 187 H N 0.652 119.717 119.070 -0.008 0.000 2.352 187 H HA -0.192 4.364 4.556 -0.001 0.000 0.299 187 H C 1.194 176.531 175.328 0.015 0.000 1.097 187 H CA 1.882 57.932 56.048 0.003 0.000 1.311 187 H CB 0.170 29.933 29.762 0.000 0.000 1.377 187 H HN 0.391 nan 8.280 nan 0.000 0.504 188 D N 0.805 121.306 120.400 0.168 0.000 2.340 188 D HA -0.002 4.638 4.640 -0.001 0.000 0.220 188 D C 0.203 176.534 176.300 0.052 0.000 1.039 188 D CA 0.171 54.242 54.000 0.119 0.000 0.866 188 D CB 0.283 41.163 40.800 0.133 0.000 0.913 188 D HN 0.345 nan 8.370 nan 0.000 0.523 189 E N 1.245 121.469 120.200 0.040 0.000 2.313 189 E HA 0.184 4.534 4.350 -0.001 0.000 0.276 189 E C 0.130 176.740 176.600 0.018 0.000 1.031 189 E CA -0.006 56.423 56.400 0.049 0.000 0.857 189 E CB 1.353 31.082 29.700 0.048 0.000 1.040 189 E HN 0.018 nan 8.360 nan 0.000 0.408 190 K N 3.118 123.538 120.400 0.034 0.000 2.253 190 K HA 0.381 4.701 4.320 -0.001 0.000 0.277 190 K C -0.193 176.419 176.600 0.019 0.000 1.053 190 K CA -0.326 55.970 56.287 0.015 0.000 0.892 190 K CB 0.813 33.324 32.500 0.018 0.000 1.102 190 K HN 0.236 nan 8.250 nan 0.000 0.469 191 L N 2.368 123.592 121.223 0.001 0.000 2.344 191 L HA 0.517 4.857 4.340 -0.001 0.000 0.272 191 L C -0.309 176.554 176.870 -0.013 0.000 1.035 191 L CA -1.321 53.516 54.840 -0.006 0.000 0.807 191 L CB 1.688 43.738 42.059 -0.016 0.000 1.237 191 L HN 0.212 nan 8.230 nan 0.000 0.442 192 V N 3.783 123.684 119.914 -0.022 0.000 2.350 192 V HA 0.478 4.597 4.120 -0.001 0.000 0.285 192 V C -0.029 176.035 176.094 -0.050 0.000 1.014 192 V CA -0.244 62.036 62.300 -0.032 0.000 0.831 192 V CB 1.569 33.372 31.823 -0.032 0.000 1.000 192 V HN 0.495 nan 8.190 nan 0.000 0.433 193 L N 4.477 125.666 121.223 -0.056 0.000 2.309 193 L HA 0.619 4.958 4.340 -0.001 0.000 0.261 193 L C -0.367 176.430 176.870 -0.122 0.000 1.021 193 L CA -0.949 53.845 54.840 -0.076 0.000 0.823 193 L CB 2.287 44.317 42.059 -0.047 0.000 1.366 193 L HN 0.376 nan 8.230 nan 0.000 0.423 194 L N 0.561 121.674 121.223 -0.184 0.000 2.452 194 L HA 0.178 4.517 4.340 -0.001 0.000 0.267 194 L C 0.705 177.475 176.870 -0.166 0.000 1.188 194 L CA -0.101 54.526 54.840 -0.354 0.000 0.821 194 L CB 1.156 42.869 42.059 -0.576 0.000 1.102 194 L HN 0.751 nan 8.230 nan 0.000 0.470 195 S N 1.136 116.770 115.700 -0.109 0.000 2.608 195 S HA 0.243 4.712 4.470 -0.001 0.000 0.261 195 S C 1.097 175.813 174.600 0.194 0.000 1.314 195 S CA -0.235 58.012 58.200 0.078 0.000 0.992 195 S CB 1.215 64.491 63.200 0.127 0.000 0.935 195 S HN 0.693 nan 8.310 nan 0.000 0.564 196 A N 0.137 123.042 122.820 0.142 0.000 2.186 196 A HA -0.080 4.239 4.320 -0.001 0.000 0.219 196 A C 1.679 179.352 177.584 0.148 0.000 1.159 196 A CA 1.572 53.686 52.037 0.128 0.000 0.680 196 A CB -0.965 18.082 19.000 0.078 0.000 0.787 196 A HN 0.885 nan 8.150 nan 0.000 0.467 197 E N -1.200 119.118 120.200 0.197 0.000 2.435 197 E HA 0.114 4.463 4.350 -0.001 0.000 0.195 197 E C -0.449 176.151 176.600 0.000 0.000 1.029 197 E CA 0.083 56.527 56.400 0.073 0.000 0.865 197 E CB -0.133 29.565 29.700 -0.004 0.000 0.833 197 E HN 0.604 nan 8.360 nan 0.000 0.510 198 F N 0.282 120.250 119.950 0.029 0.000 2.404 198 F HA 0.374 4.901 4.527 -0.001 0.000 0.345 198 F C 1.467 177.286 175.800 0.032 0.000 1.110 198 F CA -0.710 57.311 58.000 0.035 0.000 1.130 198 F CB 1.116 40.135 39.000 0.032 0.000 1.129 198 F HN -0.079 nan 8.300 nan 0.000 0.500 199 A N 2.103 125.017 122.820 0.156 0.000 1.978 199 A HA -0.154 4.166 4.320 -0.001 0.000 0.220 199 A C 2.153 179.795 177.584 0.097 0.000 1.170 199 A CA 2.257 54.357 52.037 0.105 0.000 0.636 199 A CB -1.042 18.014 19.000 0.093 0.000 0.810 199 A HN 0.803 nan 8.150 nan 0.000 0.448 200 T N -0.606 114.029 114.554 0.136 0.000 2.746 200 T HA -0.156 4.194 4.350 -0.001 0.000 0.267 200 T C 2.115 176.858 174.700 0.072 0.000 1.039 200 T CA 1.772 63.914 62.100 0.069 0.000 1.142 200 T CB -0.208 68.707 68.868 0.077 0.000 0.866 200 T HN 0.540 nan 8.240 nan 0.000 0.444 201 R N 1.455 122.024 120.500 0.114 0.000 2.075 201 R HA 0.005 4.345 4.340 -0.001 0.000 0.232 201 R C 2.121 178.472 176.300 0.084 0.000 1.126 201 R CA 1.573 57.724 56.100 0.084 0.000 0.963 201 R CB -0.540 29.820 30.300 0.100 0.000 0.858 201 R HN 0.469 nan 8.270 nan 0.000 0.435 202 E N -0.088 120.167 120.200 0.092 0.000 2.058 202 E HA -0.227 4.123 4.350 -0.001 0.000 0.194 202 E C 2.005 178.653 176.600 0.081 0.000 0.997 202 E CA 1.501 57.945 56.400 0.073 0.000 0.801 202 E CB -0.026 29.707 29.700 0.055 0.000 0.746 202 E HN 0.370 nan 8.360 nan 0.000 0.450 203 Q N 0.192 120.044 119.800 0.086 0.000 2.079 203 Q HA -0.132 4.208 4.340 -0.001 0.000 0.200 203 Q C 2.359 178.500 176.000 0.236 0.000 0.974 203 Q CA 0.988 56.887 55.803 0.160 0.000 0.840 203 Q CB -0.216 28.600 28.738 0.129 0.000 0.898 203 Q HN 0.409 nan 8.270 nan 0.000 0.430 204 I N 1.407 122.059 120.570 0.137 0.000 2.127 204 I HA -0.298 3.871 4.170 -0.001 0.000 0.241 204 I C 1.743 177.924 176.117 0.107 0.000 1.075 204 I CA 1.361 62.729 61.300 0.113 0.000 1.334 204 I CB -0.301 37.730 38.000 0.052 0.000 1.040 204 I HN 0.102 nan 8.210 nan 0.000 0.405 205 D N -0.340 120.112 120.400 0.086 0.000 2.104 205 D HA -0.249 4.390 4.640 -0.001 0.000 0.194 205 D C 2.015 178.343 176.300 0.046 0.000 0.994 205 D CA 1.376 55.415 54.000 0.065 0.000 0.830 205 D CB -0.641 40.197 40.800 0.064 0.000 0.959 205 D HN 0.431 nan 8.370 nan 0.000 0.452 206 H N -0.170 118.863 119.070 -0.061 0.000 2.290 206 H HA -0.173 4.383 4.556 -0.001 0.000 0.298 206 H C 1.822 176.988 175.328 -0.271 0.000 1.087 206 H CA 1.512 57.443 56.048 -0.196 0.000 1.291 206 H CB -0.362 29.211 29.762 -0.315 0.000 1.369 206 H HN 0.256 nan 8.280 nan 0.000 0.492 207 Y N -0.355 119.980 120.300 0.057 0.000 2.439 207 Y HA -0.114 4.436 4.550 -0.001 0.000 0.292 207 Y C 3.195 179.045 175.900 -0.083 0.000 1.130 207 Y CA 0.648 58.735 58.100 -0.023 0.000 1.254 207 Y CB -0.181 38.309 38.460 0.051 0.000 1.000 207 Y HN 0.262 nan 8.280 nan 0.000 0.554 208 C N -0.515 118.803 119.300 0.030 0.000 2.476 208 C HA -0.126 4.333 4.460 -0.001 0.000 0.278 208 C C 2.755 177.650 174.990 -0.158 0.000 1.274 208 C CA 1.251 60.236 59.018 -0.055 0.000 1.713 208 C CB -0.580 27.129 27.740 -0.051 0.000 2.039 208 C HN 0.524 nan 8.230 nan 0.000 0.484 209 E N 1.877 121.996 120.200 -0.135 0.000 2.038 209 E HA -0.247 4.102 4.350 -0.001 0.000 0.195 209 E C 2.102 178.614 176.600 -0.148 0.000 1.000 209 E CA 1.826 58.160 56.400 -0.110 0.000 0.803 209 E CB -0.457 29.204 29.700 -0.065 0.000 0.750 209 E HN 0.571 nan 8.360 nan 0.000 0.448 210 K N -0.555 119.715 120.400 -0.217 0.000 2.103 210 K HA -0.101 4.218 4.320 -0.001 0.000 0.207 210 K C 1.738 178.286 176.600 -0.086 0.000 1.048 210 K CA 1.435 57.612 56.287 -0.183 0.000 0.930 210 K CB -0.301 32.043 32.500 -0.259 0.000 0.716 210 K HN 0.191 nan 8.250 nan 0.000 0.444 211 A N 0.094 122.872 122.820 -0.070 0.000 2.238 211 A HA 0.208 4.528 4.320 -0.001 0.000 0.208 211 A C 1.078 178.612 177.584 -0.084 0.000 1.177 211 A CA 0.700 52.708 52.037 -0.049 0.000 0.804 211 A CB -0.302 18.683 19.000 -0.024 0.000 0.823 211 A HN 0.545 nan 8.150 nan 0.000 0.482 212 G N -0.706 108.012 108.800 -0.137 0.000 2.225 212 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.264 212 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.264 212 G C -0.212 174.528 174.900 -0.267 0.000 1.060 212 G CA 0.402 45.407 45.100 -0.158 0.000 0.833 212 G HN 0.508 nan 8.290 nan 0.000 0.498 213 L N 0.337 121.303 121.223 -0.429 0.000 2.341 213 L HA 0.576 4.916 4.340 -0.001 0.000 0.278 213 L C -0.081 176.438 176.870 -0.585 0.000 1.005 213 L CA -1.081 53.557 54.840 -0.337 0.000 0.818 213 L CB 1.771 43.741 42.059 -0.148 0.000 1.259 213 L HN 0.194 nan 8.230 nan 0.000 0.418 214 H N 2.566 121.638 119.070 0.004 0.000 2.511 214 H HA 0.244 4.800 4.556 -0.000 0.000 0.228 214 H C -2.296 172.972 175.328 -0.100 0.000 1.424 214 H CA -1.430 54.596 56.048 -0.036 0.000 1.321 214 H CB 0.392 30.139 29.762 -0.025 0.000 1.720 214 H HN 0.440 nan 8.280 nan 0.000 0.512 215 P HA 0.017 nan 4.420 nan 0.000 0.269 215 P C 0.166 177.436 177.300 -0.049 0.000 1.215 215 P CA -0.254 62.799 63.100 -0.079 0.000 0.780 215 P CB 1.682 33.353 31.700 -0.047 0.000 0.898 216 Q N 1.080 120.839 119.800 -0.069 0.000 2.297 216 Q HA 0.229 4.568 4.340 -0.001 0.000 0.267 216 Q C -0.953 175.034 176.000 -0.022 0.000 1.006 216 Q CA -0.332 55.446 55.803 -0.041 0.000 0.896 216 Q CB 0.473 29.183 28.738 -0.046 0.000 1.186 216 Q HN 0.222 nan 8.270 nan 0.000 0.392 217 V N 6.524 126.430 119.914 -0.013 0.000 2.294 217 V HA 0.073 4.193 4.120 -0.001 0.000 0.272 217 V C 0.857 176.946 176.094 -0.009 0.000 1.027 217 V CA -0.276 62.018 62.300 -0.010 0.000 0.823 217 V CB 0.915 32.735 31.823 -0.005 0.000 1.030 217 V HN 0.841 nan 8.190 nan 0.000 0.457 218 V N 2.968 122.878 119.914 -0.008 0.000 3.235 218 V HA 0.408 4.528 4.120 -0.001 0.000 0.259 218 V C 0.577 176.668 176.094 -0.005 0.000 1.133 218 V CA 0.868 63.164 62.300 -0.005 0.000 1.128 218 V CB -0.309 31.513 31.823 -0.002 0.000 0.757 218 V HN 0.562 nan 8.190 nan 0.000 0.469 219 I N 0.171 120.736 120.570 -0.009 0.000 2.692 219 I HA 0.558 4.727 4.170 -0.001 0.000 0.293 219 I C -1.031 175.073 176.117 -0.020 0.000 1.200 219 I CA -0.432 60.861 61.300 -0.012 0.000 1.036 219 I CB 2.694 40.687 38.000 -0.012 0.000 1.258 219 I HN 0.130 nan 8.210 nan 0.000 0.421 220 E N 4.156 124.344 120.200 -0.020 0.000 2.266 220 E HA 0.830 5.180 4.350 -0.001 0.000 0.268 220 E C -1.177 175.402 176.600 -0.035 0.000 0.879 220 E CA -0.953 55.429 56.400 -0.030 0.000 0.762 220 E CB 3.026 32.719 29.700 -0.012 0.000 1.199 220 E HN 0.654 nan 8.360 nan 0.000 0.422 221 A N 2.176 124.955 122.820 -0.069 0.000 2.515 221 A HA 0.347 4.666 4.320 -0.001 0.000 0.298 221 A C -0.506 177.004 177.584 -0.123 0.000 1.059 221 A CA -0.948 51.049 52.037 -0.068 0.000 0.698 221 A CB 0.973 19.930 19.000 -0.071 0.000 1.289 221 A HN 0.698 nan 8.150 nan 0.000 0.404 222 N N 0.572 119.254 118.700 -0.029 0.000 2.378 222 N HA 0.144 4.883 4.740 -0.001 0.000 0.243 222 N C -0.406 175.141 175.510 0.061 0.000 1.137 222 N CA 0.480 53.573 53.050 0.071 0.000 0.862 222 N CB 0.685 39.332 38.487 0.266 0.000 1.116 222 N HN 0.588 nan 8.380 nan 0.000 0.499 223 S N -0.360 115.268 115.700 -0.119 0.000 2.603 223 S HA 0.412 4.882 4.470 -0.001 0.000 0.274 223 S C 0.490 175.023 174.600 -0.111 0.000 1.168 223 S CA -0.723 57.452 58.200 -0.043 0.000 0.963 223 S CB 0.450 63.664 63.200 0.023 0.000 1.078 223 S HN -0.066 nan 8.310 nan 0.000 0.477 224 I N 3.994 124.519 120.570 -0.074 0.000 2.226 224 I HA -0.079 4.090 4.170 -0.001 0.000 0.245 224 I C 2.592 178.686 176.117 -0.038 0.000 1.100 224 I CA 1.596 62.858 61.300 -0.064 0.000 1.374 224 I CB -0.646 37.360 38.000 0.010 0.000 1.057 224 I HN 0.716 nan 8.210 nan 0.000 0.413 225 S N 0.707 116.404 115.700 -0.004 0.000 2.359 225 S HA -0.254 4.215 4.470 -0.001 0.000 0.224 225 S C 2.304 176.882 174.600 -0.037 0.000 1.035 225 S CA 1.458 59.651 58.200 -0.012 0.000 1.018 225 S CB -0.769 62.443 63.200 0.020 0.000 0.876 225 S HN 0.555 nan 8.310 nan 0.000 0.448 226 A N 1.248 124.051 122.820 -0.029 0.000 1.908 226 A HA -0.074 4.245 4.320 -0.001 0.000 0.218 226 A C 2.379 179.933 177.584 -0.050 0.000 1.181 226 A CA 1.695 53.712 52.037 -0.033 0.000 0.627 226 A CB -1.028 17.957 19.000 -0.026 0.000 0.818 226 A HN 0.341 nan 8.150 nan 0.000 0.445 227 V N 0.318 120.190 119.914 -0.069 0.000 2.255 227 V HA -0.294 3.825 4.120 -0.001 0.000 0.247 227 V C 2.589 178.638 176.094 -0.074 0.000 1.051 227 V CA 2.078 64.333 62.300 -0.076 0.000 1.018 227 V CB -0.857 30.907 31.823 -0.099 0.000 0.641 227 V HN 0.588 nan 8.190 nan 0.000 0.445 228 L N -0.237 120.929 121.223 -0.094 0.000 2.042 228 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 228 L C 2.667 179.471 176.870 -0.110 0.000 1.076 228 L CA 1.965 56.725 54.840 -0.134 0.000 0.749 228 L CB -0.678 41.240 42.059 -0.235 0.000 0.893 228 L HN 0.375 nan 8.230 nan 0.000 0.432 229 E N 0.757 120.907 120.200 -0.083 0.000 2.077 229 E HA -0.189 4.161 4.350 -0.001 0.000 0.193 229 E C 2.184 178.769 176.600 -0.025 0.000 0.989 229 E CA 1.302 57.673 56.400 -0.049 0.000 0.800 229 E CB -0.247 29.434 29.700 -0.031 0.000 0.746 229 E HN 0.374 nan 8.360 nan 0.000 0.452 230 L N -0.015 121.193 121.223 -0.026 0.000 2.046 230 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 230 L C 2.238 179.110 176.870 0.003 0.000 1.077 230 L CA 0.591 55.426 54.840 -0.009 0.000 0.747 230 L CB -0.425 41.625 42.059 -0.015 0.000 0.896 230 L HN 0.227 nan 8.230 nan 0.000 0.432 231 I N -0.067 120.492 120.570 -0.018 0.000 2.226 231 I HA -0.232 3.937 4.170 -0.001 0.000 0.245 231 I C 2.683 178.799 176.117 -0.001 0.000 1.100 231 I CA 1.455 62.746 61.300 -0.016 0.000 1.374 231 I CB -1.102 36.867 38.000 -0.052 0.000 1.057 231 I HN 0.298 nan 8.210 nan 0.000 0.413 232 R N 0.593 121.090 120.500 -0.005 0.000 2.096 232 R HA -0.116 4.224 4.340 -0.001 0.000 0.235 232 R C 2.024 178.405 176.300 0.134 0.000 1.127 232 R CA 1.105 57.226 56.100 0.034 0.000 0.968 232 R CB -0.268 30.040 30.300 0.013 0.000 0.861 232 R HN 0.389 nan 8.270 nan 0.000 0.440 233 R N 0.383 120.941 120.500 0.096 0.000 2.317 233 R HA 0.041 4.380 4.340 -0.001 0.000 0.208 233 R C 0.569 176.941 176.300 0.119 0.000 0.914 233 R CA 0.608 56.769 56.100 0.101 0.000 1.060 233 R CB 0.525 30.852 30.300 0.045 0.000 1.015 233 R HN 0.278 nan 8.270 nan 0.000 0.498 234 T N -4.938 109.718 114.554 0.170 0.000 2.669 234 T HA 0.283 4.632 4.350 -0.001 0.000 0.283 234 T C 0.412 175.281 174.700 0.282 0.000 1.019 234 T CA -0.733 61.468 62.100 0.169 0.000 1.039 234 T CB 1.794 70.714 68.868 0.086 0.000 1.374 234 T HN -0.239 nan 8.240 nan 0.000 0.523 235 S N 0.050 115.860 115.700 0.183 0.000 2.574 235 S HA 0.410 4.880 4.470 -0.001 0.000 0.242 235 S C 0.424 175.111 174.600 0.146 0.000 0.982 235 S CA -0.580 57.711 58.200 0.151 0.000 0.977 235 S CB -0.759 62.483 63.200 0.070 0.000 0.814 235 S HN 0.420 nan 8.310 nan 0.000 0.464 236 L N 1.641 122.941 121.223 0.129 0.000 2.479 236 L HA 0.507 4.846 4.340 -0.001 0.000 0.249 236 L C 0.690 177.631 176.870 0.119 0.000 1.178 236 L CA -0.448 54.459 54.840 0.112 0.000 0.811 236 L CB 0.696 42.787 42.059 0.052 0.000 1.187 236 L HN 0.224 nan 8.230 nan 0.000 0.480 237 S N -1.500 114.233 115.700 0.055 0.000 2.632 237 S HA 0.725 5.195 4.470 -0.001 0.000 0.289 237 S C -0.652 173.920 174.600 -0.047 0.000 1.115 237 S CA -0.681 57.492 58.200 -0.044 0.000 0.889 237 S CB 2.266 65.397 63.200 -0.115 0.000 1.116 237 S HN 0.637 nan 8.310 nan 0.000 0.486 238 T N 0.107 114.616 114.554 -0.075 0.000 2.838 238 T HA 0.649 4.998 4.350 -0.001 0.000 0.292 238 T C -1.843 172.815 174.700 -0.070 0.000 1.113 238 T CA -0.817 61.244 62.100 -0.065 0.000 1.008 238 T CB 1.045 69.872 68.868 -0.067 0.000 1.259 238 T HN 0.645 nan 8.240 nan 0.000 0.520 239 L N 3.306 124.493 121.223 -0.060 0.000 2.318 239 L HA 0.672 5.012 4.340 -0.001 0.000 0.277 239 L C -0.909 175.926 176.870 -0.058 0.000 1.008 239 L CA -0.496 54.310 54.840 -0.058 0.000 0.846 239 L CB 1.024 43.057 42.059 -0.043 0.000 1.220 239 L HN 0.450 nan 8.230 nan 0.000 0.423 240 L N 3.552 124.737 121.223 -0.063 0.000 2.479 240 L HA 0.562 4.901 4.340 -0.001 0.000 0.255 240 L C -2.536 174.289 176.870 -0.075 0.000 1.026 240 L CA -2.097 52.708 54.840 -0.058 0.000 0.842 240 L CB 2.925 44.957 42.059 -0.045 0.000 1.444 240 L HN 0.250 nan 8.230 nan 0.000 0.409 241 P HA -0.023 nan 4.420 nan 0.000 0.261 241 P C 0.081 177.272 177.300 -0.181 0.000 1.183 241 P CA 0.243 63.255 63.100 -0.147 0.000 0.761 241 P CB 0.802 32.388 31.700 -0.191 0.000 0.785 242 A N 4.948 127.672 122.820 -0.159 0.000 1.986 242 A HA -0.217 4.103 4.320 -0.001 0.000 0.220 242 A C 2.116 179.599 177.584 -0.170 0.000 1.171 242 A CA 2.085 54.043 52.037 -0.131 0.000 0.640 242 A CB -1.426 17.516 19.000 -0.098 0.000 0.811 242 A HN 0.549 nan 8.150 nan 0.000 0.451 243 A N -0.203 122.431 122.820 -0.311 0.000 2.019 243 A HA -0.066 4.253 4.320 -0.001 0.000 0.219 243 A C 2.019 179.439 177.584 -0.274 0.000 1.164 243 A CA 1.403 53.214 52.037 -0.378 0.000 0.644 243 A CB -0.579 17.960 19.000 -0.768 0.000 0.805 243 A HN 0.544 nan 8.150 nan 0.000 0.449 244 I N -0.426 120.006 120.570 -0.231 0.000 2.315 244 I HA -0.260 3.910 4.170 -0.001 0.000 0.248 244 I C 2.931 179.116 176.117 0.113 0.000 1.117 244 I CA 0.957 62.278 61.300 0.034 0.000 1.404 244 I CB -0.317 37.739 38.000 0.094 0.000 1.071 244 I HN 0.353 nan 8.210 nan 0.000 0.419 245 A N 0.476 123.321 122.820 0.043 0.000 1.933 245 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 245 A C 2.355 179.969 177.584 0.050 0.000 1.175 245 A CA 2.373 54.448 52.037 0.064 0.000 0.628 245 A CB -1.093 17.909 19.000 0.003 0.000 0.814 245 A HN 0.394 nan 8.150 nan 0.000 0.444 246 T N 0.329 114.886 114.554 0.006 0.000 2.759 246 T HA -0.162 4.188 4.350 -0.001 0.000 0.269 246 T C 1.909 176.595 174.700 -0.023 0.000 1.042 246 T CA 1.593 63.691 62.100 -0.004 0.000 1.140 246 T CB -0.246 68.617 68.868 -0.008 0.000 0.864 246 T HN 0.534 nan 8.240 nan 0.000 0.455 247 Q N 0.609 120.372 119.800 -0.061 0.000 2.297 247 Q HA 0.005 4.344 4.340 -0.001 0.000 0.204 247 Q C 0.373 176.145 176.000 -0.380 0.000 0.962 247 Q CA 0.977 56.648 55.803 -0.219 0.000 0.879 247 Q CB -0.062 28.497 28.738 -0.299 0.000 0.947 247 Q HN 0.669 nan 8.270 nan 0.000 0.462 248 H N 0.868 119.955 119.070 0.028 0.000 2.481 248 H HA 0.152 4.707 4.556 -0.001 0.000 0.333 248 H C 0.273 175.609 175.328 0.013 0.000 1.066 248 H CA -0.583 55.478 56.048 0.022 0.000 1.209 248 H CB 1.587 31.361 29.762 0.020 0.000 1.445 248 H HN -0.008 nan 8.280 nan 0.000 0.488 249 D N 3.172 123.638 120.400 0.110 0.000 2.087 249 D HA -0.117 4.523 4.640 -0.001 0.000 0.192 249 D C 2.041 178.381 176.300 0.066 0.000 0.993 249 D CA 1.398 55.439 54.000 0.068 0.000 0.828 249 D CB -0.283 40.549 40.800 0.054 0.000 0.968 249 D HN 0.823 nan 8.370 nan 0.000 0.448 250 G N -0.083 108.761 108.800 0.075 0.000 2.916 250 G HA2 0.145 4.105 3.960 -0.001 0.000 0.205 250 G HA3 0.145 4.105 3.960 -0.001 0.000 0.205 250 G C 0.469 175.385 174.900 0.027 0.000 1.163 250 G CA 0.116 45.248 45.100 0.053 0.000 0.821 250 G HN 0.147 nan 8.290 nan 0.000 0.515 251 L N -0.603 120.644 121.223 0.040 0.000 2.381 251 L HA 0.586 4.925 4.340 -0.001 0.000 0.268 251 L C -0.234 176.638 176.870 0.004 0.000 0.997 251 L CA -0.962 53.883 54.840 0.008 0.000 0.818 251 L CB 2.620 44.693 42.059 0.023 0.000 1.310 251 L HN -0.135 nan 8.230 nan 0.000 0.416 252 K N 1.624 122.007 120.400 -0.030 0.000 2.422 252 K HA 0.799 5.118 4.320 -0.001 0.000 0.251 252 K C -1.312 175.257 176.600 -0.051 0.000 0.933 252 K CA -0.564 55.705 56.287 -0.030 0.000 0.798 252 K CB 2.298 34.781 32.500 -0.029 0.000 1.238 252 K HN 0.696 nan 8.250 nan 0.000 0.428 253 A N 5.244 128.039 122.820 -0.042 0.000 2.260 253 A HA 0.506 4.826 4.320 -0.001 0.000 0.314 253 A C -0.518 177.038 177.584 -0.048 0.000 1.257 253 A CA -0.746 51.258 52.037 -0.055 0.000 0.871 253 A CB 0.050 19.017 19.000 -0.054 0.000 1.166 253 A HN 0.702 nan 8.150 nan 0.000 0.522 254 I N 2.311 122.846 120.570 -0.058 0.000 2.321 254 I HA 0.189 4.359 4.170 -0.001 0.000 0.291 254 I C 0.540 176.632 176.117 -0.043 0.000 0.998 254 I CA -0.239 61.038 61.300 -0.038 0.000 1.227 254 I CB 1.743 39.720 38.000 -0.039 0.000 1.368 254 I HN 0.535 nan 8.210 nan 0.000 0.466 255 S N 6.478 122.160 115.700 -0.031 0.000 2.572 255 S HA 0.349 4.819 4.470 -0.001 0.000 0.279 255 S C -0.086 174.490 174.600 -0.041 0.000 1.341 255 S CA -0.382 57.796 58.200 -0.036 0.000 1.043 255 S CB 0.455 63.638 63.200 -0.027 0.000 0.887 255 S HN 0.331 nan 8.310 nan 0.000 0.516 256 L N 3.047 124.242 121.223 -0.046 0.000 2.272 256 L HA 0.381 4.721 4.340 -0.001 0.000 0.289 256 L C 1.256 178.100 176.870 -0.043 0.000 1.032 256 L CA -0.690 54.121 54.840 -0.047 0.000 0.810 256 L CB 0.917 42.945 42.059 -0.051 0.000 1.205 256 L HN 0.858 nan 8.230 nan 0.000 0.422 257 A N 6.245 129.040 122.820 -0.041 0.000 2.481 257 A HA -0.095 4.224 4.320 -0.001 0.000 0.204 257 A C -1.542 176.021 177.584 -0.034 0.000 1.187 257 A CA 1.159 53.174 52.037 -0.036 0.000 0.928 257 A CB -1.945 17.033 19.000 -0.036 0.000 0.788 257 A HN 0.577 nan 8.150 nan 0.000 0.548 258 P HA 0.217 nan 4.420 nan 0.000 0.271 258 P C -2.388 174.887 177.300 -0.042 0.000 1.233 258 P CA -1.109 61.971 63.100 -0.032 0.000 0.764 258 P CB 0.448 32.132 31.700 -0.026 0.000 0.825 259 P HA -0.066 nan 4.420 nan 0.000 0.268 259 P C 0.236 177.484 177.300 -0.087 0.000 1.208 259 P CA -0.082 62.975 63.100 -0.071 0.000 0.777 259 P CB 0.858 32.510 31.700 -0.079 0.000 0.875 260 L N 2.584 123.749 121.223 -0.097 0.000 2.200 260 L HA 0.331 4.670 4.340 -0.001 0.000 0.200 260 L C 0.381 177.116 176.870 -0.225 0.000 1.072 260 L CA 1.389 56.169 54.840 -0.099 0.000 0.787 260 L CB -0.271 41.755 42.059 -0.055 0.000 0.957 260 L HN 0.345 nan 8.230 nan 0.000 0.459 261 L N -0.121 120.961 121.223 -0.235 0.000 2.526 261 L HA 0.510 4.849 4.340 -0.001 0.000 0.263 261 L C -1.562 175.161 176.870 -0.244 0.000 0.943 261 L CA -0.231 54.400 54.840 -0.348 0.000 0.859 261 L CB 1.915 43.823 42.059 -0.253 0.000 1.313 261 L HN 0.134 nan 8.230 nan 0.000 0.406 262 E N 4.475 124.521 120.200 -0.258 0.000 2.246 262 E HA 0.596 4.946 4.350 -0.001 0.000 0.266 262 E C -1.262 175.248 176.600 -0.150 0.000 0.880 262 E CA -0.802 55.503 56.400 -0.159 0.000 0.762 262 E CB 2.011 31.642 29.700 -0.115 0.000 1.180 262 E HN 0.515 nan 8.360 nan 0.000 0.416 263 R N 1.369 121.799 120.500 -0.115 0.000 2.750 263 R HA 0.465 4.804 4.340 -0.001 0.000 0.281 263 R C -0.796 175.583 176.300 0.132 0.000 0.972 263 R CA -0.892 55.154 56.100 -0.089 0.000 0.912 263 R CB 2.092 32.122 30.300 -0.450 0.000 1.187 263 R HN 0.307 nan 8.270 nan 0.000 0.464 264 T N 1.752 116.424 114.554 0.197 0.000 2.727 264 T HA 0.315 4.665 4.350 -0.001 0.000 0.298 264 T C 0.090 175.015 174.700 0.375 0.000 0.942 264 T CA -0.366 61.866 62.100 0.220 0.000 0.997 264 T CB 1.070 70.010 68.868 0.119 0.000 0.917 264 T HN 0.628 nan 8.240 nan 0.000 0.487 265 A N 3.400 126.413 122.820 0.321 0.000 2.388 265 A HA 0.679 4.998 4.320 -0.001 0.000 0.257 265 A C 0.025 177.559 177.584 -0.082 0.000 1.095 265 A CA -0.496 51.589 52.037 0.080 0.000 0.791 265 A CB 0.569 19.625 19.000 0.094 0.000 1.029 265 A HN 0.705 nan 8.150 nan 0.000 0.489 266 V N 3.526 123.313 119.914 -0.213 0.000 2.971 266 V HA 0.558 4.677 4.120 -0.001 0.000 0.309 266 V C -0.846 175.108 176.094 -0.234 0.000 1.130 266 V CA -0.824 61.376 62.300 -0.166 0.000 0.964 266 V CB 1.959 33.736 31.823 -0.076 0.000 1.029 266 V HN 0.822 nan 8.190 nan 0.000 0.427 267 L N 5.922 127.048 121.223 -0.162 0.000 2.312 267 L HA 0.558 4.898 4.340 -0.001 0.000 0.281 267 L C -0.670 176.146 176.870 -0.091 0.000 1.070 267 L CA -0.353 54.408 54.840 -0.131 0.000 0.805 267 L CB 1.289 43.310 42.059 -0.063 0.000 1.174 267 L HN 0.454 nan 8.230 nan 0.000 0.434 268 L N 4.424 125.593 121.223 -0.091 0.000 2.362 268 L HA 0.713 5.053 4.340 -0.001 0.000 0.271 268 L C -0.488 176.345 176.870 -0.061 0.000 1.002 268 L CA -0.765 54.032 54.840 -0.071 0.000 0.818 268 L CB 1.983 43.996 42.059 -0.077 0.000 1.298 268 L HN 0.688 nan 8.230 nan 0.000 0.420 269 R N 1.333 121.804 120.500 -0.048 0.000 2.604 269 R HA 0.487 4.826 4.340 -0.001 0.000 0.270 269 R C -1.298 174.975 176.300 -0.044 0.000 1.052 269 R CA -1.094 54.978 56.100 -0.047 0.000 0.902 269 R CB 1.593 31.873 30.300 -0.033 0.000 1.233 269 R HN 0.669 nan 8.270 nan 0.000 0.455 270 R N 2.475 122.945 120.500 -0.050 0.000 2.370 270 R HA 0.157 4.497 4.340 -0.001 0.000 0.309 270 R C -0.442 175.820 176.300 -0.062 0.000 1.059 270 R CA -0.707 55.360 56.100 -0.055 0.000 0.981 270 R CB 0.561 30.824 30.300 -0.062 0.000 0.972 270 R HN 0.735 nan 8.270 nan 0.000 0.437 271 K N 3.113 123.477 120.400 -0.059 0.000 2.380 271 K HA -0.021 4.299 4.320 -0.001 0.000 0.267 271 K C -0.252 176.281 176.600 -0.111 0.000 0.990 271 K CA -0.419 55.829 56.287 -0.064 0.000 0.946 271 K CB 0.357 32.829 32.500 -0.047 0.000 0.937 271 K HN 0.757 nan 8.250 nan 0.000 0.491 272 N N -0.883 117.735 118.700 -0.136 0.000 2.732 272 N HA -0.200 4.540 4.740 -0.001 0.000 0.250 272 N C -0.943 174.314 175.510 -0.423 0.000 1.097 272 N CA 1.604 54.505 53.050 -0.249 0.000 0.812 272 N CB -1.155 37.214 38.487 -0.197 0.000 1.148 272 N HN 0.700 nan 8.380 nan 0.000 0.572 273 S N 0.562 116.075 115.700 -0.312 0.000 2.622 273 S HA 0.331 4.800 4.470 -0.001 0.000 0.283 273 S C 0.073 174.581 174.600 -0.154 0.000 1.197 273 S CA -0.776 57.240 58.200 -0.306 0.000 1.146 273 S CB 0.220 63.321 63.200 -0.164 0.000 1.007 273 S HN 0.216 nan 8.310 nan 0.000 0.478 274 W N 3.452 124.741 121.300 -0.020 0.000 2.293 274 W HA 0.107 4.767 4.660 -0.001 0.000 0.342 274 W C 0.726 177.228 176.519 -0.029 0.000 1.274 274 W CA -0.389 56.943 57.345 -0.021 0.000 1.290 274 W CB -0.162 29.288 29.460 -0.017 0.000 1.176 274 W HN 0.584 nan 8.180 nan 0.000 0.570 275 Q N 1.077 120.998 119.800 0.202 0.000 2.221 275 Q HA 0.311 4.651 4.340 -0.001 0.000 0.242 275 Q C 0.685 176.722 176.000 0.062 0.000 0.940 275 Q CA -0.542 55.312 55.803 0.086 0.000 0.896 275 Q CB 1.103 29.862 28.738 0.035 0.000 1.226 275 Q HN 0.415 nan 8.270 nan 0.000 0.463 276 T N -2.335 112.232 114.554 0.022 0.000 2.816 276 T HA 0.374 4.723 4.350 -0.001 0.000 0.282 276 T C 1.116 175.806 174.700 -0.018 0.000 0.993 276 T CA -0.186 61.915 62.100 0.003 0.000 0.994 276 T CB 0.967 69.832 68.868 -0.006 0.000 1.025 276 T HN 0.656 nan 8.240 nan 0.000 0.529 277 A N 0.936 123.738 122.820 -0.031 0.000 1.908 277 A HA 0.146 4.466 4.320 -0.001 0.000 0.218 277 A C 2.640 180.183 177.584 -0.068 0.000 1.181 277 A CA 1.907 53.913 52.037 -0.052 0.000 0.627 277 A CB -1.583 17.380 19.000 -0.062 0.000 0.818 277 A HN 1.220 nan 8.150 nan 0.000 0.445 278 A N -0.075 122.716 122.820 -0.047 0.000 1.858 278 A HA 0.138 4.457 4.320 -0.001 0.000 0.216 278 A C 2.552 180.181 177.584 0.074 0.000 1.190 278 A CA 2.271 54.327 52.037 0.031 0.000 0.617 278 A CB -1.173 17.874 19.000 0.079 0.000 0.827 278 A HN 1.119 nan 8.150 nan 0.000 0.443 279 A N -0.061 122.754 122.820 -0.008 0.000 1.908 279 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 279 A C 2.115 179.702 177.584 0.004 0.000 1.181 279 A CA 1.985 54.002 52.037 -0.033 0.000 0.627 279 A CB -0.499 18.467 19.000 -0.058 0.000 0.818 279 A HN 0.583 nan 8.150 nan 0.000 0.445 280 K N -0.337 120.034 120.400 -0.049 0.000 2.057 280 K HA -0.029 4.290 4.320 -0.001 0.000 0.207 280 K C 2.331 178.793 176.600 -0.230 0.000 1.049 280 K CA 1.112 57.296 56.287 -0.172 0.000 0.931 280 K CB -0.358 32.043 32.500 -0.165 0.000 0.714 280 K HN 0.433 nan 8.250 nan 0.000 0.440 281 A N 1.268 124.065 122.820 -0.038 0.000 1.902 281 A HA -0.182 4.138 4.320 -0.001 0.000 0.217 281 A C 2.024 179.774 177.584 0.277 0.000 1.181 281 A CA 1.200 53.300 52.037 0.105 0.000 0.623 281 A CB -0.733 18.268 19.000 0.001 0.000 0.818 281 A HN 0.349 nan 8.150 nan 0.000 0.443 282 F N 0.616 120.668 119.950 0.169 0.000 2.095 282 F HA -0.175 4.352 4.527 -0.001 0.000 0.298 282 F C 1.973 177.791 175.800 0.029 0.000 1.104 282 F CA 1.829 59.857 58.000 0.047 0.000 1.232 282 F CB -0.220 38.597 39.000 -0.304 0.000 0.987 282 F HN 0.147 nan 8.300 nan 0.000 0.475 283 L N -0.569 120.752 121.223 0.163 0.000 2.012 283 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 283 L C 1.389 178.302 176.870 0.071 0.000 1.073 283 L CA 1.067 55.953 54.840 0.077 0.000 0.748 283 L CB -1.140 40.934 42.059 0.025 0.000 0.891 283 L HN 0.180 nan 8.230 nan 0.000 0.431 287 L N 0.720 121.980 121.223 0.062 0.000 2.072 287 L HA -0.086 4.254 4.340 -0.001 0.000 0.205 287 L C 1.925 178.833 176.870 0.063 0.000 1.079 287 L CA 1.607 56.492 54.840 0.075 0.000 0.752 287 L CB -0.446 41.661 42.059 0.079 0.000 0.906 287 L HN 0.372 nan 8.230 nan 0.000 0.436 288 D N 0.767 121.195 120.400 0.046 0.000 2.123 288 D HA -0.219 4.420 4.640 -0.001 0.000 0.196 288 D C 2.038 178.356 176.300 0.031 0.000 0.992 288 D CA 1.621 55.638 54.000 0.029 0.000 0.833 288 D CB -0.091 40.720 40.800 0.018 0.000 0.954 288 D HN 0.361 nan 8.370 nan 0.000 0.455 289 K N 0.253 120.669 120.400 0.027 0.000 2.362 289 K HA -0.030 4.289 4.320 -0.001 0.000 0.200 289 K C 1.588 178.246 176.600 0.098 0.000 1.046 289 K CA 1.024 57.326 56.287 0.024 0.000 0.952 289 K CB -0.264 32.197 32.500 -0.065 0.000 0.753 289 K HN 0.083 nan 8.250 nan 0.000 0.466 290 C N 0.438 119.817 119.300 0.132 0.000 2.912 290 C HA 0.505 4.964 4.460 -0.001 0.000 0.274 290 C C 1.351 176.395 174.990 0.089 0.000 1.248 290 C CA -0.514 58.593 59.018 0.149 0.000 1.694 290 C CB -0.734 27.102 27.740 0.160 0.000 2.024 290 C HN 0.644 nan 8.230 nan 0.000 0.605 291 A N 0.000 122.858 122.820 0.064 0.000 2.254 291 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 291 A CA 0.000 52.062 52.037 0.042 0.000 0.836 291 A CB 0.000 19.017 19.000 0.028 0.000 0.831 291 A HN 0.000 nan 8.150 nan 0.000 0.486