REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1vyv_1_A DATA FIRST_RESID 71 DATA SEQUENCE AIRQEREQQA AIQLERAKSK PVAFAVKTNV SYCGALDEDV PVPSSAVSFD DATA SEQUENCE AKDFLHIKEK YNNDWWIGRL VKEGCEIGFI PSPLRLENIR IQQEQKRKXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXHIP PYDVVPSXRP DATA SEQUENCE VVLVGPSLKG YEVTDXXQKA LFDFLKHRFD GRISITRVTA DISLAKXXXX DATA SEQUENCE XXXXXXXXXX XXXXXSSLAE VQSEIERIFE LARSLQLVVL DADTINHPAQ DATA SEQUENCE LIKTSLAPII VHVKVSSPKV LQRLIKSRGK SQSKHLNVQL VAADKLAQCP DATA SEQUENCE PEXFDVILDE NQLEDACEHL GEYLEAYWRA THT 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 71 A HA 0.000 nan 4.320 nan 0.000 0.244 71 A C 0.000 177.582 177.584 -0.003 0.000 1.274 71 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 71 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 72 I N 1.209 121.777 120.570 -0.003 0.000 2.703 72 I HA -0.085 4.085 4.170 -0.000 0.000 0.259 72 I C 2.627 178.742 176.117 -0.003 0.000 1.151 72 I CA 1.369 62.668 61.300 -0.001 0.000 1.470 72 I CB -0.057 37.943 38.000 0.000 0.000 1.112 72 I HN 0.593 nan 8.210 nan 0.000 0.437 73 R N 0.862 121.357 120.500 -0.007 0.000 2.070 73 R HA -0.191 4.148 4.340 -0.000 0.000 0.233 73 R C 1.983 178.273 176.300 -0.016 0.000 1.137 73 R CA 1.405 57.496 56.100 -0.015 0.000 0.945 73 R CB -0.823 29.465 30.300 -0.020 0.000 0.845 73 R HN 0.322 nan 8.270 nan 0.000 0.430 74 Q N 0.497 120.289 119.800 -0.013 0.000 2.077 74 Q HA -0.256 4.084 4.340 -0.000 0.000 0.206 74 Q C 2.147 178.143 176.000 -0.005 0.000 0.989 74 Q CA 2.082 57.878 55.803 -0.012 0.000 0.853 74 Q CB -0.227 28.506 28.738 -0.009 0.000 0.907 74 Q HN 0.479 nan 8.270 nan 0.000 0.418 75 E N 1.468 121.668 120.200 0.000 0.000 2.038 75 E HA -0.199 4.150 4.350 -0.000 0.000 0.195 75 E C 1.870 178.478 176.600 0.013 0.000 1.000 75 E CA 1.406 57.811 56.400 0.007 0.000 0.803 75 E CB -0.192 29.513 29.700 0.008 0.000 0.750 75 E HN 0.149 nan 8.360 nan 0.000 0.448 76 R N 0.020 120.527 120.500 0.011 0.000 2.249 76 R HA -0.162 4.178 4.340 -0.000 0.000 0.230 76 R C 2.111 178.422 176.300 0.018 0.000 1.121 76 R CA 1.456 57.569 56.100 0.021 0.000 0.997 76 R CB -0.084 30.223 30.300 0.012 0.000 0.867 76 R HN 0.409 nan 8.270 nan 0.000 0.465 77 E N -0.040 120.156 120.200 -0.007 0.000 2.021 77 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 77 E C 1.665 178.265 176.600 -0.001 0.000 0.971 77 E CA 0.379 56.760 56.400 -0.031 0.000 0.825 77 E CB 0.007 29.681 29.700 -0.043 0.000 0.788 77 E HN 0.238 nan 8.360 nan 0.000 0.460 78 Q N 0.170 119.973 119.800 0.005 0.000 2.165 78 Q HA -0.306 4.033 4.340 -0.000 0.000 0.215 78 Q C 2.291 178.314 176.000 0.039 0.000 1.010 78 Q CA 1.943 57.757 55.803 0.018 0.000 0.896 78 Q CB -0.321 28.426 28.738 0.016 0.000 0.956 78 Q HN 0.422 nan 8.270 nan 0.000 0.413 79 Q N -0.509 119.323 119.800 0.052 0.000 2.020 79 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 79 Q C 2.113 178.192 176.000 0.131 0.000 0.982 79 Q CA 1.577 57.430 55.803 0.082 0.000 0.838 79 Q CB -0.274 28.515 28.738 0.084 0.000 0.899 79 Q HN 0.421 nan 8.270 nan 0.000 0.423 80 A N 0.851 123.768 122.820 0.162 0.000 1.917 80 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 80 A C 2.291 179.955 177.584 0.133 0.000 1.182 80 A CA 2.134 54.294 52.037 0.205 0.000 0.633 80 A CB -0.790 18.256 19.000 0.077 0.000 0.819 80 A HN 0.461 nan 8.150 nan 0.000 0.448 81 A N -0.013 122.857 122.820 0.085 0.000 1.940 81 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 81 A C 1.964 179.582 177.584 0.058 0.000 1.176 81 A CA 1.745 53.827 52.037 0.075 0.000 0.631 81 A CB -0.495 18.529 19.000 0.040 0.000 0.814 81 A HN 0.454 nan 8.150 nan 0.000 0.446 82 I N -0.294 120.312 120.570 0.059 0.000 2.286 82 I HA -0.207 3.962 4.170 -0.000 0.000 0.245 82 I C 2.482 178.627 176.117 0.047 0.000 1.104 82 I CA 1.763 63.090 61.300 0.046 0.000 1.397 82 I CB -1.674 36.354 38.000 0.046 0.000 1.072 82 I HN 0.549 nan 8.210 nan 0.000 0.417 83 Q N 0.710 120.559 119.800 0.082 0.000 2.443 83 Q HA -0.178 4.162 4.340 -0.000 0.000 0.213 83 Q C 1.981 177.984 176.000 0.005 0.000 0.982 83 Q CA 1.085 56.942 55.803 0.089 0.000 0.894 83 Q CB -0.053 28.819 28.738 0.223 0.000 0.947 83 Q HN 0.360 nan 8.270 nan 0.000 0.480 84 L N -0.234 120.973 121.223 -0.026 0.000 2.127 84 L HA 0.034 4.374 4.340 -0.000 0.000 0.203 84 L C 1.962 178.791 176.870 -0.068 0.000 1.080 84 L CA 1.617 56.392 54.840 -0.108 0.000 0.768 84 L CB -0.272 41.745 42.059 -0.069 0.000 0.924 84 L HN 0.161 nan 8.230 nan 0.000 0.444 85 E N -0.271 119.914 120.200 -0.025 0.000 2.046 85 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 85 E C 2.238 178.826 176.600 -0.021 0.000 0.982 85 E CA 1.071 57.459 56.400 -0.019 0.000 0.800 85 E CB -0.017 29.681 29.700 -0.004 0.000 0.756 85 E HN 0.253 nan 8.360 nan 0.000 0.449 86 R N -0.277 120.217 120.500 -0.010 0.000 2.341 86 R HA -0.003 4.337 4.340 -0.000 0.000 0.213 86 R C 1.929 178.216 176.300 -0.021 0.000 1.082 86 R CA 0.692 56.787 56.100 -0.008 0.000 1.017 86 R CB -0.103 30.201 30.300 0.008 0.000 0.860 86 R HN 0.124 nan 8.270 nan 0.000 0.473 87 A N 1.256 124.053 122.820 -0.038 0.000 1.970 87 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 87 A C 1.715 179.262 177.584 -0.062 0.000 1.170 87 A CA 0.853 52.855 52.037 -0.059 0.000 0.645 87 A CB -0.037 18.903 19.000 -0.100 0.000 0.816 87 A HN 0.153 nan 8.150 nan 0.000 0.447 88 K N 0.857 121.223 120.400 -0.056 0.000 2.001 88 K HA -0.114 4.206 4.320 -0.000 0.000 0.214 88 K C 1.076 177.647 176.600 -0.049 0.000 1.050 88 K CA 1.715 57.970 56.287 -0.052 0.000 0.934 88 K CB -0.329 32.147 32.500 -0.039 0.000 0.718 88 K HN 0.469 nan 8.250 nan 0.000 0.443 89 S N 1.800 117.478 115.700 -0.037 0.000 3.227 89 S HA 0.121 4.591 4.470 -0.000 0.000 0.249 89 S C -0.292 174.286 174.600 -0.037 0.000 1.322 89 S CA 0.121 58.302 58.200 -0.033 0.000 1.253 89 S CB -0.373 62.815 63.200 -0.020 0.000 1.076 89 S HN 0.145 nan 8.310 nan 0.000 0.471 90 K N 1.535 121.903 120.400 -0.052 0.000 2.427 90 K HA 0.451 4.771 4.320 -0.000 0.000 0.252 90 K C -2.971 173.582 176.600 -0.079 0.000 0.931 90 K CA -2.254 53.999 56.287 -0.056 0.000 0.793 90 K CB 1.608 34.075 32.500 -0.054 0.000 1.211 90 K HN 0.018 nan 8.250 nan 0.000 0.426 91 P HA -0.051 nan 4.420 nan 0.000 0.270 91 P C -0.703 176.519 177.300 -0.130 0.000 1.221 91 P CA -0.394 62.648 63.100 -0.097 0.000 0.788 91 P CB 0.483 32.142 31.700 -0.069 0.000 0.904 92 V N 2.295 122.099 119.914 -0.184 0.000 2.372 92 V HA 0.149 4.269 4.120 -0.000 0.000 0.261 92 V C 1.380 177.367 176.094 -0.179 0.000 1.055 92 V CA 0.557 62.706 62.300 -0.251 0.000 0.930 92 V CB -0.062 31.492 31.823 -0.448 0.000 1.031 92 V HN 0.710 nan 8.190 nan 0.000 0.479 93 A N 6.393 129.137 122.820 -0.126 0.000 1.873 93 A HA -0.008 4.312 4.320 -0.000 0.000 0.218 93 A C 0.746 178.429 177.584 0.166 0.000 1.193 93 A CA 2.215 54.274 52.037 0.037 0.000 0.629 93 A CB -0.184 18.903 19.000 0.144 0.000 0.826 93 A HN 1.013 nan 8.150 nan 0.000 0.447 94 F N -5.527 114.338 119.950 -0.140 0.000 3.052 94 F HA 0.733 5.260 4.527 -0.000 0.000 0.323 94 F C -0.686 175.069 175.800 -0.074 0.000 1.178 94 F CA -1.002 56.946 58.000 -0.086 0.000 0.892 94 F CB 0.895 39.852 39.000 -0.071 0.000 1.416 94 F HN 0.356 nan 8.300 nan 0.000 0.488 95 A N 0.724 123.591 122.820 0.078 0.000 2.549 95 A HA 0.840 5.160 4.320 -0.000 0.000 0.297 95 A C -1.355 176.345 177.584 0.193 0.000 1.061 95 A CA -0.293 51.760 52.037 0.026 0.000 0.690 95 A CB 1.564 20.634 19.000 0.118 0.000 1.287 95 A HN 1.966 nan 8.150 nan 0.000 0.402 96 V N -1.269 118.698 119.914 0.089 0.000 3.074 96 V HA 0.819 4.939 4.120 -0.000 0.000 0.314 96 V C -0.466 175.581 176.094 -0.077 0.000 1.117 96 V CA -0.961 61.368 62.300 0.048 0.000 1.014 96 V CB 1.894 33.656 31.823 -0.101 0.000 1.057 96 V HN 0.995 nan 8.190 nan 0.000 0.438 97 K N 1.785 122.087 120.400 -0.162 0.000 2.376 97 K HA 0.570 4.890 4.320 -0.000 0.000 0.257 97 K C -0.093 176.309 176.600 -0.330 0.000 0.939 97 K CA -0.129 55.869 56.287 -0.482 0.000 0.809 97 K CB 1.837 34.054 32.500 -0.473 0.000 1.121 97 K HN 1.160 nan 8.250 nan 0.000 0.425 98 T N 0.891 115.212 114.554 -0.387 0.000 2.882 98 T HA 0.230 4.579 4.350 -0.000 0.000 0.287 98 T C 0.374 175.068 174.700 -0.010 0.000 1.014 98 T CA -0.411 61.599 62.100 -0.150 0.000 1.049 98 T CB 0.818 69.585 68.868 -0.169 0.000 1.001 98 T HN 0.604 nan 8.240 nan 0.000 0.525 99 N N -0.010 118.758 118.700 0.114 0.000 2.177 99 N HA 0.335 5.074 4.740 -0.000 0.000 0.218 99 N C -0.403 175.171 175.510 0.107 0.000 1.182 99 N CA -0.057 53.041 53.050 0.079 0.000 0.882 99 N CB 0.987 39.515 38.487 0.070 0.000 1.052 99 N HN 0.760 nan 8.380 nan 0.000 0.519 100 V N -4.020 116.008 119.914 0.189 0.000 3.216 100 V HA 0.678 4.798 4.120 -0.000 0.000 0.302 100 V C -0.397 175.875 176.094 0.296 0.000 1.286 100 V CA -0.863 61.550 62.300 0.188 0.000 1.048 100 V CB 1.674 33.589 31.823 0.152 0.000 1.081 100 V HN -0.129 nan 8.190 nan 0.000 0.442 101 S N 0.869 116.661 115.700 0.154 0.000 2.693 101 S HA 0.854 5.324 4.470 -0.000 0.000 0.276 101 S C -1.164 173.376 174.600 -0.099 0.000 1.192 101 S CA -0.225 58.001 58.200 0.043 0.000 0.994 101 S CB 1.127 64.316 63.200 -0.018 0.000 1.012 101 S HN 1.544 nan 8.310 nan 0.000 0.550 102 Y N 0.113 120.059 120.300 -0.590 0.000 2.314 102 Y HA 0.350 4.900 4.550 -0.000 0.000 0.317 102 Y C -1.211 174.376 175.900 -0.521 0.000 1.234 102 Y CA -0.925 56.807 58.100 -0.613 0.000 1.111 102 Y CB 0.266 38.197 38.460 -0.882 0.000 1.283 102 Y HN 0.785 nan 8.280 nan 0.000 0.418 103 C N 5.320 124.059 119.300 -0.935 0.000 2.239 103 C HA 0.666 5.126 4.460 -0.000 0.000 0.325 103 C C 1.426 175.823 174.990 -0.987 0.000 1.231 103 C CA 0.555 59.142 59.018 -0.719 0.000 1.652 103 C CB -0.586 26.925 27.740 -0.381 0.000 2.284 103 C HN 1.168 nan 8.230 nan 0.000 0.499 104 G N 3.556 111.930 108.800 -0.710 0.000 3.026 104 G HA2 0.242 4.202 3.960 -0.000 0.000 0.208 104 G HA3 0.242 4.202 3.960 -0.000 0.000 0.208 104 G C 1.227 176.073 174.900 -0.090 0.000 1.169 104 G CA 0.723 45.643 45.100 -0.299 0.000 0.788 104 G HN 1.017 nan 8.290 nan 0.000 0.533 105 A N 0.196 122.930 122.820 -0.144 0.000 2.072 105 A HA 0.328 4.648 4.320 -0.000 0.000 0.216 105 A C 1.901 179.445 177.584 -0.067 0.000 1.156 105 A CA 0.403 52.399 52.037 -0.068 0.000 0.701 105 A CB -0.032 18.926 19.000 -0.071 0.000 0.816 105 A HN 0.347 nan 8.150 nan 0.000 0.458 106 L N -0.433 120.719 121.223 -0.119 0.000 2.667 106 L HA 0.207 4.546 4.340 -0.000 0.000 0.232 106 L C -0.206 176.636 176.870 -0.046 0.000 1.138 106 L CA -0.175 54.614 54.840 -0.086 0.000 0.921 106 L CB 0.089 42.079 42.059 -0.115 0.000 1.180 106 L HN 0.138 nan 8.230 nan 0.000 0.487 107 D N 0.901 121.298 120.400 -0.005 0.000 2.329 107 D HA 0.148 4.788 4.640 -0.000 0.000 0.232 107 D C 0.525 176.923 176.300 0.162 0.000 1.088 107 D CA -0.003 54.070 54.000 0.122 0.000 0.835 107 D CB 1.644 42.605 40.800 0.268 0.000 1.078 107 D HN 0.100 nan 8.370 nan 0.000 0.495 108 E N 1.485 121.762 120.200 0.129 0.000 2.389 108 E HA 0.001 4.351 4.350 -0.000 0.000 0.199 108 E C 0.252 176.897 176.600 0.075 0.000 0.978 108 E CA -0.028 56.420 56.400 0.081 0.000 0.912 108 E CB 0.565 30.287 29.700 0.037 0.000 0.907 108 E HN 0.422 nan 8.360 nan 0.000 0.494 109 D N 1.312 121.812 120.400 0.166 0.000 2.368 109 D HA -0.045 4.595 4.640 -0.000 0.000 0.250 109 D C -0.087 176.200 176.300 -0.022 0.000 1.142 109 D CA 0.363 54.453 54.000 0.149 0.000 0.925 109 D CB -0.033 40.942 40.800 0.292 0.000 0.896 109 D HN -0.030 nan 8.370 nan 0.000 0.525 110 V N 2.062 121.877 119.914 -0.166 0.000 2.493 110 V HA -0.057 4.063 4.120 -0.000 0.000 0.292 110 V C -0.974 174.575 176.094 -0.908 0.000 1.016 110 V CA -0.789 61.047 62.300 -0.773 0.000 1.097 110 V CB 0.982 32.611 31.823 -0.323 0.000 0.947 110 V HN -0.015 nan 8.190 nan 0.000 0.479 111 P HA -0.138 nan 4.420 nan 0.000 0.218 111 P C 0.122 176.963 177.300 -0.766 0.000 1.154 111 P CA 1.213 63.631 63.100 -1.137 0.000 0.872 111 P CB 0.145 30.752 31.700 -1.822 0.000 0.790 112 V N -1.117 118.317 119.914 -0.800 0.000 2.588 112 V HA 0.291 4.411 4.120 -0.000 0.000 0.304 112 V C -2.455 173.500 176.094 -0.231 0.000 1.042 112 V CA -2.332 59.758 62.300 -0.350 0.000 0.877 112 V CB 1.756 33.492 31.823 -0.145 0.000 0.996 112 V HN -0.172 nan 8.190 nan 0.000 0.425 113 P HA -0.032 nan 4.420 nan 0.000 0.255 113 P C 0.526 177.802 177.300 -0.039 0.000 1.161 113 P CA 0.967 64.019 63.100 -0.081 0.000 0.768 113 P CB 0.019 31.687 31.700 -0.054 0.000 0.746 114 S N 1.407 117.093 115.700 -0.022 0.000 3.550 114 S HA -0.200 4.270 4.470 -0.000 0.000 0.372 114 S C 0.452 175.085 174.600 0.054 0.000 0.966 114 S CA 0.654 58.866 58.200 0.020 0.000 1.229 114 S CB -2.683 60.525 63.200 0.014 0.000 0.917 114 S HN 0.679 nan 8.310 nan 0.000 0.496 115 S N -1.784 113.968 115.700 0.087 0.000 2.941 115 S HA 0.672 5.142 4.470 -0.000 0.000 0.251 115 S C 0.160 174.934 174.600 0.290 0.000 1.029 115 S CA -0.054 58.245 58.200 0.166 0.000 1.062 115 S CB 0.565 63.876 63.200 0.185 0.000 0.977 115 S HN 1.832 nan 8.310 nan 0.000 0.552 116 A N 1.494 124.485 122.820 0.284 0.000 2.274 116 A HA 0.745 5.065 4.320 -0.000 0.000 0.309 116 A C 0.294 178.093 177.584 0.359 0.000 1.226 116 A CA -0.604 51.700 52.037 0.445 0.000 0.853 116 A CB 0.917 20.259 19.000 0.571 0.000 1.146 116 A HN 1.143 nan 8.150 nan 0.000 0.518 117 V N 2.854 122.997 119.914 0.382 0.000 3.051 117 V HA 0.572 4.691 4.120 -0.000 0.000 0.306 117 V C 0.350 176.673 176.094 0.381 0.000 1.083 117 V CA 0.298 62.790 62.300 0.319 0.000 1.104 117 V CB 1.347 33.346 31.823 0.294 0.000 1.027 117 V HN 0.898 nan 8.190 nan 0.000 0.483 118 S N 4.268 120.111 115.700 0.239 0.000 2.648 118 S HA 0.989 5.459 4.470 -0.000 0.000 0.305 118 S C -0.886 173.824 174.600 0.183 0.000 1.094 118 S CA -0.174 58.069 58.200 0.071 0.000 0.983 118 S CB 1.580 64.747 63.200 -0.055 0.000 1.101 118 S HN 1.238 nan 8.310 nan 0.000 0.514 119 F N -1.407 118.627 119.950 0.139 0.000 2.769 119 F HA 0.540 5.067 4.527 -0.001 0.000 0.313 119 F C -1.475 174.371 175.800 0.076 0.000 1.146 119 F CA -1.075 56.979 58.000 0.090 0.000 0.934 119 F CB 0.413 39.460 39.000 0.078 0.000 1.283 119 F HN 0.370 nan 8.300 nan 0.000 0.443 120 D N 0.912 121.505 120.400 0.323 0.000 2.440 120 D HA 0.612 5.251 4.640 -0.000 0.000 0.258 120 D C -0.328 176.135 176.300 0.272 0.000 1.092 120 D CA -0.323 53.801 54.000 0.207 0.000 1.016 120 D CB 2.125 42.994 40.800 0.114 0.000 1.141 120 D HN 0.904 nan 8.370 nan 0.000 0.552 121 A N 0.457 123.377 122.820 0.167 0.000 2.407 121 A HA 0.217 4.537 4.320 -0.000 0.000 0.248 121 A C 0.403 178.004 177.584 0.029 0.000 1.082 121 A CA 0.090 52.198 52.037 0.118 0.000 0.785 121 A CB 0.205 19.255 19.000 0.082 0.000 1.020 121 A HN 0.584 nan 8.150 nan 0.000 0.489 122 K N -0.355 120.008 120.400 -0.061 0.000 3.391 122 K HA -0.125 4.195 4.320 -0.000 0.000 0.307 122 K C -0.579 175.859 176.600 -0.270 0.000 1.304 122 K CA 1.506 57.691 56.287 -0.169 0.000 0.904 122 K CB -2.020 30.442 32.500 -0.064 0.000 1.293 122 K HN 0.873 nan 8.250 nan 0.000 0.470 123 D N -1.087 119.170 120.400 -0.239 0.000 2.387 123 D HA 0.571 5.210 4.640 -0.000 0.000 0.255 123 D C -0.194 175.833 176.300 -0.454 0.000 1.081 123 D CA -0.217 53.671 54.000 -0.187 0.000 0.994 123 D CB 0.442 41.237 40.800 -0.008 0.000 1.127 123 D HN -0.076 nan 8.370 nan 0.000 0.513 124 F N 0.255 120.132 119.950 -0.122 0.000 2.495 124 F HA 0.483 5.009 4.527 -0.001 0.000 0.327 124 F C -0.191 175.454 175.800 -0.259 0.000 1.103 124 F CA -0.781 57.114 58.000 -0.175 0.000 0.949 124 F CB 1.117 40.047 39.000 -0.117 0.000 1.142 124 F HN -0.085 nan 8.300 nan 0.000 0.457 125 L N 3.189 124.337 121.223 -0.126 0.000 2.362 125 L HA 0.449 4.789 4.340 -0.000 0.000 0.275 125 L C -0.791 176.036 176.870 -0.071 0.000 0.998 125 L CA -0.652 54.072 54.840 -0.194 0.000 0.820 125 L CB 1.959 43.795 42.059 -0.372 0.000 1.270 125 L HN 0.647 nan 8.230 nan 0.000 0.415 126 H N 4.077 123.026 119.070 -0.201 0.000 2.641 126 H HA 0.350 4.906 4.556 -0.000 0.000 0.295 126 H C -0.483 174.655 175.328 -0.317 0.000 1.070 126 H CA -1.049 54.843 56.048 -0.259 0.000 1.257 126 H CB 1.330 30.951 29.762 -0.234 0.000 1.393 126 H HN 0.252 nan 8.280 nan 0.000 0.464 127 I N 3.440 123.752 120.570 -0.431 0.000 2.441 127 I HA 0.007 4.177 4.170 -0.000 0.000 0.287 127 I C 1.056 176.892 176.117 -0.467 0.000 1.049 127 I CA 0.068 61.017 61.300 -0.585 0.000 1.381 127 I CB 1.271 38.399 38.000 -1.453 0.000 1.409 127 I HN 0.627 nan 8.210 nan 0.000 0.523 128 K N 3.844 124.087 120.400 -0.261 0.000 2.358 128 K HA 0.205 4.525 4.320 -0.000 0.000 0.200 128 K C 0.131 176.667 176.600 -0.106 0.000 1.030 128 K CA 0.127 56.311 56.287 -0.172 0.000 1.097 128 K CB 1.224 33.647 32.500 -0.128 0.000 0.862 128 K HN 0.760 nan 8.250 nan 0.000 0.534 129 E N 0.445 120.587 120.200 -0.098 0.000 2.356 129 E HA 0.038 4.388 4.350 -0.000 0.000 0.279 129 E C -1.854 174.757 176.600 0.018 0.000 1.204 129 E CA -0.499 55.891 56.400 -0.016 0.000 0.943 129 E CB 0.667 30.378 29.700 0.018 0.000 1.184 129 E HN -0.141 nan 8.360 nan 0.000 0.420 130 K N 2.204 122.631 120.400 0.045 0.000 2.130 130 K HA 0.281 4.601 4.320 -0.000 0.000 0.268 130 K C -0.344 176.462 176.600 0.342 0.000 0.983 130 K CA -0.395 55.993 56.287 0.167 0.000 0.893 130 K CB 1.095 33.636 32.500 0.068 0.000 1.066 130 K HN 0.422 nan 8.250 nan 0.000 0.450 131 Y N 2.274 122.787 120.300 0.355 0.000 2.422 131 Y HA 0.001 4.551 4.550 -0.000 0.000 0.291 131 Y C 0.065 176.135 175.900 0.284 0.000 1.144 131 Y CA 0.732 59.018 58.100 0.311 0.000 1.208 131 Y CB 0.597 39.312 38.460 0.426 0.000 1.195 131 Y HN 0.869 nan 8.280 nan 0.000 0.535 132 N N -2.764 116.174 118.700 0.397 0.000 3.179 132 N HA 0.111 4.851 4.740 -0.000 0.000 0.250 132 N C -0.524 175.171 175.510 0.308 0.000 1.507 132 N CA -0.468 52.719 53.050 0.229 0.000 0.883 132 N CB -0.239 38.347 38.487 0.166 0.000 1.435 132 N HN -0.224 nan 8.380 nan 0.000 0.532 133 N N -0.854 117.971 118.700 0.208 0.000 2.513 133 N HA -0.086 4.654 4.740 -0.000 0.000 0.187 133 N C -0.414 175.177 175.510 0.135 0.000 1.056 133 N CA 0.990 54.141 53.050 0.168 0.000 0.907 133 N CB -0.222 38.328 38.487 0.104 0.000 0.954 133 N HN 0.481 nan 8.380 nan 0.000 0.445 134 D N -1.806 118.726 120.400 0.218 0.000 2.454 134 D HA 0.088 4.728 4.640 -0.000 0.000 0.214 134 D C -0.363 175.773 176.300 -0.274 0.000 1.088 134 D CA 0.232 54.240 54.000 0.014 0.000 0.855 134 D CB 0.566 41.465 40.800 0.164 0.000 1.025 134 D HN 0.091 nan 8.370 nan 0.000 0.502 135 W N -0.343 121.083 121.300 0.209 0.000 3.107 135 W HA 0.466 5.125 4.660 -0.001 0.000 0.331 135 W C -0.796 176.059 176.519 0.560 0.000 1.204 135 W CA -0.936 56.590 57.345 0.301 0.000 1.184 135 W CB 0.681 30.401 29.460 0.434 0.000 1.421 135 W HN -0.302 nan 8.180 nan 0.000 0.544 136 W N 1.856 123.437 121.300 0.469 0.000 2.882 136 W HA 0.734 5.394 4.660 -0.001 0.000 0.345 136 W C -0.748 175.872 176.519 0.167 0.000 1.125 136 W CA -2.092 55.433 57.345 0.299 0.000 1.167 136 W CB 0.910 30.503 29.460 0.223 0.000 1.431 136 W HN -0.014 nan 8.180 nan 0.000 0.543 137 I N 1.837 122.535 120.570 0.212 0.000 2.406 137 I HA 0.755 4.925 4.170 -0.000 0.000 0.290 137 I C 0.588 176.672 176.117 -0.056 0.000 0.999 137 I CA -0.201 61.031 61.300 -0.114 0.000 1.124 137 I CB 1.446 39.257 38.000 -0.314 0.000 1.289 137 I HN 0.524 nan 8.210 nan 0.000 0.441 138 G N 5.651 114.416 108.800 -0.059 0.000 2.562 138 G HA2 0.611 4.571 3.960 -0.000 0.000 0.190 138 G HA3 0.611 4.571 3.960 -0.000 0.000 0.190 138 G C -1.518 173.360 174.900 -0.037 0.000 1.196 138 G CA -0.651 44.415 45.100 -0.057 0.000 0.986 138 G HN 0.709 nan 8.290 nan 0.000 0.512 139 R N -1.053 119.427 120.500 -0.033 0.000 2.687 139 R HA 0.531 4.871 4.340 -0.000 0.000 0.265 139 R C -1.615 174.649 176.300 -0.061 0.000 1.048 139 R CA -0.924 55.159 56.100 -0.028 0.000 0.884 139 R CB 1.019 31.288 30.300 -0.051 0.000 1.258 139 R HN 0.739 nan 8.270 nan 0.000 0.469 140 L N 3.050 124.259 121.223 -0.024 0.000 2.367 140 L HA 0.249 4.589 4.340 -0.000 0.000 0.275 140 L C -0.424 176.380 176.870 -0.110 0.000 1.129 140 L CA -0.351 54.467 54.840 -0.036 0.000 0.839 140 L CB 1.444 43.537 42.059 0.057 0.000 1.133 140 L HN 0.576 nan 8.230 nan 0.000 0.453 141 V N 6.825 126.634 119.914 -0.175 0.000 2.287 141 V HA 0.224 4.344 4.120 -0.000 0.000 0.246 141 V C 0.265 176.272 176.094 -0.145 0.000 1.165 141 V CA 0.065 62.194 62.300 -0.284 0.000 1.088 141 V CB -0.355 31.183 31.823 -0.475 0.000 1.242 141 V HN 0.688 nan 8.190 nan 0.000 0.497 142 K N 2.469 122.799 120.400 -0.117 0.000 2.542 142 K HA 0.315 4.634 4.320 -0.000 0.000 0.259 142 K C -0.442 176.120 176.600 -0.064 0.000 0.932 142 K CA -0.864 55.388 56.287 -0.058 0.000 0.820 142 K CB 2.579 35.077 32.500 -0.003 0.000 1.345 142 K HN 0.622 nan 8.250 nan 0.000 0.432 143 E N 0.843 121.014 120.200 -0.048 0.000 2.585 143 E HA 0.013 4.363 4.350 -0.000 0.000 0.252 143 E C 0.774 177.362 176.600 -0.019 0.000 0.981 143 E CA 1.951 58.330 56.400 -0.035 0.000 0.943 143 E CB 0.107 29.800 29.700 -0.012 0.000 0.923 143 E HN 0.730 nan 8.360 nan 0.000 0.486 144 G N 3.485 112.272 108.800 -0.022 0.000 2.659 144 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.212 144 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.212 144 G C 0.314 175.207 174.900 -0.011 0.000 1.226 144 G CA -0.204 44.891 45.100 -0.009 0.000 0.739 144 G HN 0.770 nan 8.290 nan 0.000 0.528 145 C N 3.274 122.568 119.300 -0.011 0.000 2.378 145 C HA 0.437 4.896 4.460 -0.000 0.000 0.395 145 C C 1.053 176.035 174.990 -0.014 0.000 1.476 145 C CA 0.211 59.227 59.018 -0.003 0.000 1.541 145 C CB -0.763 26.978 27.740 0.002 0.000 2.524 145 C HN 0.560 nan 8.230 nan 0.000 0.595 146 E N 1.134 121.334 120.200 -0.001 0.000 2.267 146 E HA 0.452 4.802 4.350 -0.000 0.000 0.258 146 E C -0.020 176.576 176.600 -0.008 0.000 1.074 146 E CA -0.792 55.602 56.400 -0.009 0.000 0.915 146 E CB 1.331 31.030 29.700 -0.002 0.000 1.186 146 E HN 0.652 nan 8.360 nan 0.000 0.439 147 I N 0.420 120.975 120.570 -0.026 0.000 2.634 147 I HA 0.276 4.446 4.170 -0.000 0.000 0.284 147 I C 0.287 176.383 176.117 -0.036 0.000 1.124 147 I CA 0.711 61.986 61.300 -0.043 0.000 1.417 147 I CB 0.277 38.235 38.000 -0.070 0.000 1.396 147 I HN 0.609 nan 8.210 nan 0.000 0.571 148 G N 5.594 114.366 108.800 -0.047 0.000 2.677 148 G HA2 0.339 4.299 3.960 -0.000 0.000 0.283 148 G HA3 0.339 4.299 3.960 -0.000 0.000 0.283 148 G C -1.670 173.164 174.900 -0.111 0.000 1.221 148 G CA -0.635 44.452 45.100 -0.022 0.000 0.851 148 G HN 0.364 nan 8.290 nan 0.000 0.504 149 F N 0.637 120.680 119.950 0.155 0.000 2.408 149 F HA 0.671 5.197 4.527 -0.001 0.000 0.344 149 F C 0.426 176.458 175.800 0.387 0.000 1.112 149 F CA -0.362 57.805 58.000 0.279 0.000 1.096 149 F CB 1.770 40.930 39.000 0.268 0.000 1.129 149 F HN 0.023 nan 8.300 nan 0.000 0.486 150 I N 5.963 126.828 120.570 0.491 0.000 2.389 150 I HA 0.283 4.452 4.170 -0.000 0.000 0.288 150 I C -2.213 173.936 176.117 0.054 0.000 0.999 150 I CA -2.410 59.068 61.300 0.296 0.000 1.129 150 I CB 1.956 40.120 38.000 0.273 0.000 1.288 150 I HN 0.299 nan 8.210 nan 0.000 0.444 151 P HA -0.012 nan 4.420 nan 0.000 0.265 151 P C -0.245 176.607 177.300 -0.747 0.000 1.187 151 P CA 0.002 62.628 63.100 -0.789 0.000 0.766 151 P CB 0.670 31.732 31.700 -1.064 0.000 0.820 152 S N 2.930 118.119 115.700 -0.852 0.000 2.617 152 S HA 0.295 4.765 4.470 -0.000 0.000 0.269 152 S C -1.685 172.415 174.600 -0.834 0.000 1.292 152 S CA -1.234 56.313 58.200 -1.088 0.000 1.010 152 S CB 0.266 63.067 63.200 -0.666 0.000 0.944 152 S HN 0.222 nan 8.310 nan 0.000 0.536 153 P HA -0.162 nan 4.420 nan 0.000 0.216 153 P C 1.664 178.732 177.300 -0.387 0.000 1.154 153 P CA 0.920 63.651 63.100 -0.616 0.000 0.865 153 P CB -0.038 31.442 31.700 -0.368 0.000 0.789 154 L N -0.626 120.425 121.223 -0.286 0.000 1.955 154 L HA -0.232 4.108 4.340 -0.000 0.000 0.213 154 L C 2.689 179.427 176.870 -0.220 0.000 1.072 154 L CA 1.858 56.584 54.840 -0.190 0.000 0.755 154 L CB -0.488 41.500 42.059 -0.117 0.000 0.888 154 L HN -0.216 nan 8.230 nan 0.000 0.432 155 R N -0.289 120.036 120.500 -0.292 0.000 2.103 155 R HA -0.222 4.118 4.340 -0.000 0.000 0.242 155 R C 2.293 178.428 176.300 -0.275 0.000 1.142 155 R CA 2.008 57.925 56.100 -0.305 0.000 0.960 155 R CB -0.414 29.585 30.300 -0.503 0.000 0.858 155 R HN 0.464 nan 8.270 nan 0.000 0.439 156 L N 0.161 121.181 121.223 -0.338 0.000 2.012 156 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 156 L C 2.609 179.382 176.870 -0.163 0.000 1.073 156 L CA 1.918 56.604 54.840 -0.256 0.000 0.748 156 L CB -0.506 41.351 42.059 -0.337 0.000 0.891 156 L HN 0.366 nan 8.230 nan 0.000 0.431 157 E N 0.292 120.393 120.200 -0.165 0.000 2.110 157 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 157 E C 1.885 178.438 176.600 -0.079 0.000 0.988 157 E CA 1.354 57.691 56.400 -0.105 0.000 0.804 157 E CB 0.102 29.747 29.700 -0.093 0.000 0.745 157 E HN 0.331 nan 8.360 nan 0.000 0.458 158 N N 0.461 119.107 118.700 -0.089 0.000 2.025 158 N HA -0.163 4.577 4.740 -0.000 0.000 0.194 158 N C 1.759 177.240 175.510 -0.048 0.000 1.044 158 N CA 1.579 54.592 53.050 -0.061 0.000 0.851 158 N CB -0.282 38.168 38.487 -0.062 0.000 1.036 158 N HN 0.232 nan 8.380 nan 0.000 0.422 159 I N 0.757 121.293 120.570 -0.057 0.000 2.236 159 I HA -0.322 3.848 4.170 -0.000 0.000 0.249 159 I C 2.262 178.364 176.117 -0.025 0.000 1.102 159 I CA 1.351 62.633 61.300 -0.031 0.000 1.365 159 I CB -0.271 37.721 38.000 -0.012 0.000 1.051 159 I HN 0.301 nan 8.210 nan 0.000 0.420 160 R N 1.054 121.534 120.500 -0.032 0.000 2.240 160 R HA 0.034 4.374 4.340 -0.000 0.000 0.203 160 R C 1.880 178.167 176.300 -0.021 0.000 1.011 160 R CA 0.824 56.909 56.100 -0.024 0.000 1.007 160 R CB -0.131 30.153 30.300 -0.026 0.000 0.911 160 R HN 0.316 nan 8.270 nan 0.000 0.468 161 I N 0.461 121.016 120.570 -0.024 0.000 2.385 161 I HA -0.054 4.115 4.170 -0.000 0.000 0.244 161 I C 1.312 177.420 176.117 -0.015 0.000 1.089 161 I CA 0.423 61.712 61.300 -0.019 0.000 1.410 161 I CB -0.057 37.930 38.000 -0.021 0.000 1.117 161 I HN 0.183 nan 8.210 nan 0.000 0.429 162 Q N 1.348 121.139 119.800 -0.016 0.000 2.292 162 Q HA -0.030 4.309 4.340 -0.000 0.000 0.247 162 Q C 0.833 176.826 176.000 -0.012 0.000 0.911 162 Q CA 0.446 56.242 55.803 -0.011 0.000 0.948 162 Q CB 0.492 29.225 28.738 -0.009 0.000 1.093 162 Q HN 0.572 nan 8.270 nan 0.000 0.428 163 Q N -0.526 119.266 119.800 -0.013 0.000 2.360 163 Q HA 0.008 4.347 4.340 -0.000 0.000 0.261 163 Q C 1.364 177.356 176.000 -0.012 0.000 0.802 163 Q CA 0.076 55.870 55.803 -0.014 0.000 0.983 163 Q CB 0.638 29.366 28.738 -0.016 0.000 1.211 163 Q HN 0.338 nan 8.270 nan 0.000 0.523 164 E N 0.265 120.458 120.200 -0.011 0.000 2.452 164 E HA -0.015 4.335 4.350 -0.000 0.000 0.197 164 E C 0.445 177.040 176.600 -0.008 0.000 1.022 164 E CA -0.017 56.378 56.400 -0.009 0.000 0.890 164 E CB 0.316 30.011 29.700 -0.008 0.000 0.918 164 E HN 0.312 nan 8.360 nan 0.000 0.496 165 Q N 0.735 120.530 119.800 -0.008 0.000 2.294 165 Q HA 0.024 4.364 4.340 -0.000 0.000 0.222 165 Q C 0.311 176.308 176.000 -0.006 0.000 0.903 165 Q CA 0.291 56.090 55.803 -0.006 0.000 0.966 165 Q CB 0.348 29.082 28.738 -0.006 0.000 1.091 165 Q HN 0.163 nan 8.270 nan 0.000 0.438 166 K N -0.695 119.702 120.400 -0.007 0.000 2.804 166 K HA 0.259 4.579 4.320 -0.000 0.000 0.248 166 K C 0.591 177.188 176.600 -0.006 0.000 1.516 166 K CA 0.060 56.343 56.287 -0.007 0.000 0.881 166 K CB 0.261 32.756 32.500 -0.008 0.000 1.964 166 K HN -0.062 nan 8.250 nan 0.000 0.358 167 R N 3.263 123.759 120.500 -0.006 0.000 2.423 167 R HA 0.265 4.605 4.340 -0.000 0.000 0.293 167 R C -0.133 176.164 176.300 -0.005 0.000 1.196 167 R CA -0.432 55.665 56.100 -0.005 0.000 1.262 167 R CB 0.028 nan 30.300 nan 0.000 1.116 167 R HN 0.312 nan 8.270 nan 0.000 0.566 209 I N 5.085 125.762 120.570 0.178 0.000 2.307 209 I HA 0.351 4.521 4.170 -0.000 0.000 0.289 209 I C -2.078 174.075 176.117 0.060 0.000 1.021 209 I CA -1.601 59.754 61.300 0.092 0.000 1.224 209 I CB 0.940 38.948 38.000 0.015 0.000 1.376 209 I HN 0.054 nan 8.210 nan 0.000 0.470 210 P HA 0.164 nan 4.420 nan 0.000 0.269 210 P C -1.866 175.450 177.300 0.026 0.000 1.209 210 P CA -1.074 62.043 63.100 0.028 0.000 0.776 210 P CB 0.113 31.843 31.700 0.050 0.000 0.876 211 P HA -0.146 nan 4.420 nan 0.000 0.216 211 P C -0.187 177.260 177.300 0.245 0.000 1.153 211 P CA 1.520 64.600 63.100 -0.032 0.000 0.848 211 P CB 0.167 31.661 31.700 -0.344 0.000 0.787 212 Y N -0.272 120.032 120.300 0.006 0.000 2.409 212 Y HA 0.392 4.942 4.550 -0.000 0.000 0.339 212 Y C 0.196 176.142 175.900 0.077 0.000 1.033 212 Y CA -1.432 56.690 58.100 0.037 0.000 1.094 212 Y CB 1.586 40.107 38.460 0.102 0.000 1.210 212 Y HN -0.207 nan 8.280 nan 0.000 0.456 213 D N 2.052 122.590 120.400 0.229 0.000 2.502 213 D HA 0.301 4.941 4.640 -0.000 0.000 0.249 213 D C -0.749 175.674 176.300 0.205 0.000 1.092 213 D CA -0.389 53.718 54.000 0.177 0.000 0.839 213 D CB 2.668 43.538 40.800 0.116 0.000 1.264 213 D HN 0.133 nan 8.370 nan 0.000 0.511 214 V N 2.080 122.135 119.914 0.236 0.000 2.614 214 V HA 0.481 4.600 4.120 -0.000 0.000 0.291 214 V C 0.753 177.062 176.094 0.358 0.000 1.049 214 V CA -0.284 62.197 62.300 0.301 0.000 1.038 214 V CB 1.094 33.072 31.823 0.258 0.000 0.980 214 V HN 0.459 nan 8.190 nan 0.000 0.481 215 V N 2.269 122.411 119.914 0.379 0.000 3.226 215 V HA 0.696 4.816 4.120 -0.000 0.000 0.304 215 V C -3.039 173.008 176.094 -0.078 0.000 1.336 215 V CA -2.743 59.701 62.300 0.240 0.000 1.066 215 V CB 1.893 33.848 31.823 0.220 0.000 1.087 215 V HN 0.598 nan 8.190 nan 0.000 0.451 216 P HA 0.240 nan 4.420 nan 0.000 0.268 216 P C 0.049 177.210 177.300 -0.231 0.000 1.208 216 P CA 0.564 63.232 63.100 -0.720 0.000 0.777 216 P CB 0.387 31.677 31.700 -0.682 0.000 0.875 220 P HA 0.087 nan 4.420 nan 0.000 0.276 220 P C -0.323 176.966 177.300 -0.018 0.000 1.253 220 P CA -0.404 62.674 63.100 -0.037 0.000 0.766 220 P CB 0.725 32.407 31.700 -0.030 0.000 0.845 221 V N 5.305 125.228 119.914 0.016 0.000 2.508 221 V HA 0.138 4.258 4.120 -0.000 0.000 0.281 221 V C 0.549 176.698 176.094 0.091 0.000 1.041 221 V CA -0.005 62.322 62.300 0.045 0.000 1.016 221 V CB 0.996 32.872 31.823 0.089 0.000 0.984 221 V HN 0.263 nan 8.190 nan 0.000 0.478 222 V N 6.499 126.459 119.914 0.078 0.000 2.604 222 V HA 0.492 4.612 4.120 -0.000 0.000 0.305 222 V C -0.188 175.967 176.094 0.101 0.000 1.043 222 V CA -0.622 61.742 62.300 0.107 0.000 0.888 222 V CB 1.985 33.854 31.823 0.076 0.000 0.995 222 V HN 0.644 nan 8.190 nan 0.000 0.429 223 L N 4.810 126.110 121.223 0.128 0.000 2.309 223 L HA 0.776 5.115 4.340 -0.000 0.000 0.282 223 L C -0.804 176.114 176.870 0.079 0.000 1.036 223 L CA -0.792 54.085 54.840 0.061 0.000 0.806 223 L CB 1.736 43.768 42.059 -0.046 0.000 1.220 223 L HN 0.340 nan 8.230 nan 0.000 0.429 224 V N 1.180 121.143 119.914 0.081 0.000 2.638 224 V HA 0.893 5.013 4.120 -0.000 0.000 0.306 224 V C 0.364 176.516 176.094 0.096 0.000 1.052 224 V CA -0.318 62.035 62.300 0.089 0.000 0.885 224 V CB 1.206 33.094 31.823 0.109 0.000 0.999 224 V HN 1.074 nan 8.190 nan 0.000 0.424 225 G N 5.919 114.764 108.800 0.075 0.000 2.728 225 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.294 225 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.294 225 G C -1.827 173.099 174.900 0.043 0.000 1.342 225 G CA -0.114 45.039 45.100 0.090 0.000 0.866 225 G HN 0.576 nan 8.290 nan 0.000 0.534 226 P HA 0.030 nan 4.420 nan 0.000 0.221 226 P C 0.999 178.318 177.300 0.032 0.000 1.145 226 P CA 2.142 65.257 63.100 0.025 0.000 0.795 226 P CB 0.315 31.998 31.700 -0.028 0.000 0.775 227 S N -2.129 113.580 115.700 0.016 0.000 3.629 227 S HA 0.408 4.877 4.470 -0.000 0.000 0.319 227 S C -1.052 173.547 174.600 -0.001 0.000 1.149 227 S CA -0.733 57.461 58.200 -0.010 0.000 1.099 227 S CB -0.274 62.892 63.200 -0.057 0.000 1.433 227 S HN -0.133 nan 8.310 nan 0.000 0.736 228 L N 2.404 123.598 121.223 -0.049 0.000 2.453 228 L HA 0.336 4.676 4.340 -0.000 0.000 0.272 228 L C 0.279 177.224 176.870 0.125 0.000 1.182 228 L CA -0.025 54.820 54.840 0.008 0.000 0.858 228 L CB 0.199 42.204 42.059 -0.090 0.000 1.120 228 L HN 0.507 nan 8.230 nan 0.000 0.474 229 K N 1.683 122.171 120.400 0.146 0.000 2.202 229 K HA 0.375 4.694 4.320 -0.000 0.000 0.264 229 K C 0.903 177.635 176.600 0.219 0.000 1.010 229 K CA 0.457 56.841 56.287 0.162 0.000 0.940 229 K CB 0.948 33.523 32.500 0.125 0.000 0.983 229 K HN 0.884 nan 8.250 nan 0.000 0.475 230 G N 1.007 109.907 108.800 0.167 0.000 2.238 230 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 230 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 230 G C -0.679 174.189 174.900 -0.055 0.000 0.996 230 G CA -0.400 44.732 45.100 0.052 0.000 0.632 230 G HN 0.475 nan 8.290 nan 0.000 0.503 231 Y N 0.890 121.204 120.300 0.022 0.000 2.457 231 Y HA 0.607 5.157 4.550 -0.000 0.000 0.333 231 Y C 1.551 177.470 175.900 0.032 0.000 1.119 231 Y CA -0.456 57.661 58.100 0.029 0.000 1.143 231 Y CB 1.059 39.537 38.460 0.031 0.000 1.230 231 Y HN 0.137 nan 8.280 nan 0.000 0.469 232 E N 0.726 121.027 120.200 0.167 0.000 2.048 232 E HA -0.230 4.120 4.350 -0.000 0.000 0.202 232 E C 1.853 178.510 176.600 0.096 0.000 1.021 232 E CA 2.427 58.890 56.400 0.105 0.000 0.825 232 E CB -0.201 29.548 29.700 0.081 0.000 0.756 232 E HN 0.567 nan 8.360 nan 0.000 0.454 233 V N 0.728 120.701 119.914 0.100 0.000 2.252 233 V HA -0.302 3.817 4.120 -0.000 0.000 0.249 233 V C 2.369 178.493 176.094 0.049 0.000 1.056 233 V CA 2.375 64.710 62.300 0.058 0.000 1.022 233 V CB -1.171 30.677 31.823 0.041 0.000 0.641 233 V HN 0.287 nan 8.190 nan 0.000 0.445 234 T N -0.426 114.170 114.554 0.070 0.000 2.708 234 T HA -0.090 4.259 4.350 -0.000 0.000 0.266 234 T C 0.853 175.590 174.700 0.063 0.000 1.037 234 T CA 1.259 63.394 62.100 0.057 0.000 1.146 234 T CB -0.369 68.543 68.868 0.074 0.000 0.865 234 T HN 0.548 nan 8.240 nan 0.000 0.435 239 K N 1.814 122.252 120.400 0.063 0.000 2.103 239 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 239 K C 1.797 178.479 176.600 0.138 0.000 1.048 239 K CA 1.538 57.959 56.287 0.223 0.000 0.930 239 K CB -0.042 32.557 32.500 0.165 0.000 0.716 239 K HN 0.189 nan 8.250 nan 0.000 0.444 240 A N 1.900 124.744 122.820 0.039 0.000 1.865 240 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 240 A C 2.244 179.861 177.584 0.055 0.000 1.191 240 A CA 1.590 53.648 52.037 0.034 0.000 0.623 240 A CB -0.774 18.217 19.000 -0.016 0.000 0.826 240 A HN 0.346 nan 8.150 nan 0.000 0.444 241 L N -1.773 119.418 121.223 -0.054 0.000 2.012 241 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 241 L C 2.606 179.549 176.870 0.121 0.000 1.073 241 L CA 1.678 56.491 54.840 -0.044 0.000 0.748 241 L CB -0.619 41.289 42.059 -0.252 0.000 0.891 241 L HN 0.480 nan 8.230 nan 0.000 0.431 242 F N 0.100 120.126 119.950 0.128 0.000 2.095 242 F HA -0.291 4.236 4.527 -0.000 0.000 0.298 242 F C 2.481 178.352 175.800 0.117 0.000 1.104 242 F CA 1.030 59.102 58.000 0.120 0.000 1.232 242 F CB -0.307 38.743 39.000 0.083 0.000 0.987 242 F HN 0.175 nan 8.300 nan 0.000 0.475 243 D N 0.014 120.594 120.400 0.299 0.000 2.117 243 D HA -0.202 4.437 4.640 -0.000 0.000 0.197 243 D C 1.920 178.308 176.300 0.147 0.000 0.987 243 D CA 1.159 55.268 54.000 0.181 0.000 0.829 243 D CB -0.713 40.162 40.800 0.125 0.000 0.961 243 D HN 0.245 nan 8.370 nan 0.000 0.460 244 F N 1.689 121.670 119.950 0.051 0.000 2.095 244 F HA -0.198 4.329 4.527 -0.001 0.000 0.298 244 F C 2.153 177.985 175.800 0.054 0.000 1.104 244 F CA 1.301 59.308 58.000 0.012 0.000 1.232 244 F CB -0.358 38.632 39.000 -0.017 0.000 0.987 244 F HN -0.129 nan 8.300 nan 0.000 0.475 245 L N 0.379 121.639 121.223 0.062 0.000 2.017 245 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 245 L C 2.489 179.355 176.870 -0.007 0.000 1.073 245 L CA 1.764 56.625 54.840 0.035 0.000 0.745 245 L CB -0.818 41.464 42.059 0.370 0.000 0.894 245 L HN 0.107 nan 8.230 nan 0.000 0.432 246 K N -0.870 119.579 120.400 0.081 0.000 2.127 246 K HA -0.277 4.043 4.320 -0.000 0.000 0.208 246 K C 2.120 178.719 176.600 -0.001 0.000 1.047 246 K CA 1.783 58.108 56.287 0.064 0.000 0.927 246 K CB -0.385 32.164 32.500 0.083 0.000 0.716 246 K HN 0.456 nan 8.250 nan 0.000 0.450 247 H N 0.081 119.039 119.070 -0.188 0.000 2.520 247 H HA 0.143 4.698 4.556 -0.001 0.000 0.279 247 H C 1.903 177.014 175.328 -0.361 0.000 0.990 247 H CA 0.560 56.472 56.048 -0.227 0.000 1.288 247 H CB 0.317 29.962 29.762 -0.196 0.000 1.446 247 H HN -0.041 nan 8.280 nan 0.000 0.538 248 R N 0.363 120.553 120.500 -0.517 0.000 2.093 248 R HA -0.011 4.328 4.340 -0.000 0.000 0.224 248 R C 0.463 176.242 176.300 -0.868 0.000 1.101 248 R CA 0.645 56.234 56.100 -0.851 0.000 0.979 248 R CB -0.281 29.228 30.300 -1.318 0.000 0.877 248 R HN 0.262 nan 8.270 nan 0.000 0.441 249 F N 0.967 120.758 119.950 -0.266 0.000 2.923 249 F HA 0.171 4.697 4.527 -0.001 0.000 0.314 249 F C 0.071 175.737 175.800 -0.223 0.000 1.196 249 F CA -1.079 56.771 58.000 -0.250 0.000 1.320 249 F CB 0.258 39.152 39.000 -0.178 0.000 0.953 249 F HN -0.188 nan 8.300 nan 0.000 0.505 250 D N 0.983 121.290 120.400 -0.155 0.000 2.531 250 D HA 0.207 4.847 4.640 -0.000 0.000 0.239 250 D C 1.208 177.450 176.300 -0.097 0.000 1.144 250 D CA 1.643 55.569 54.000 -0.124 0.000 0.869 250 D CB 0.874 41.557 40.800 -0.195 0.000 1.160 250 D HN 0.594 nan 8.370 nan 0.000 0.484 251 G N 3.783 112.553 108.800 -0.050 0.000 2.136 251 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.242 251 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.242 251 G C 0.501 175.383 174.900 -0.031 0.000 0.989 251 G CA 0.514 45.591 45.100 -0.038 0.000 0.682 251 G HN 0.782 nan 8.290 nan 0.000 0.522 252 R N -1.329 119.152 120.500 -0.030 0.000 2.472 252 R HA 0.629 4.969 4.340 -0.000 0.000 0.368 252 R C -0.232 176.098 176.300 0.050 0.000 0.825 252 R CA -0.148 55.941 56.100 -0.018 0.000 1.025 252 R CB -0.242 29.858 30.300 -0.334 0.000 1.541 252 R HN 0.746 nan 8.270 nan 0.000 0.589 253 I N -0.005 120.611 120.570 0.077 0.000 2.918 253 I HA 0.548 4.718 4.170 -0.000 0.000 0.301 253 I C -1.791 174.378 176.117 0.087 0.000 1.312 253 I CA -0.699 60.664 61.300 0.105 0.000 1.007 253 I CB 2.612 40.699 38.000 0.145 0.000 1.281 253 I HN 0.173 nan 8.210 nan 0.000 0.440 254 S N 6.691 122.442 115.700 0.085 0.000 2.614 254 S HA 0.655 5.125 4.470 -0.000 0.000 0.288 254 S C -0.943 173.684 174.600 0.045 0.000 1.137 254 S CA -0.561 57.673 58.200 0.057 0.000 0.992 254 S CB 1.122 64.353 63.200 0.052 0.000 1.026 254 S HN 0.480 nan 8.310 nan 0.000 0.486 255 I N 4.564 125.142 120.570 0.013 0.000 2.905 255 I HA 0.191 4.361 4.170 -0.000 0.000 0.297 255 I C 0.836 176.900 176.117 -0.090 0.000 1.358 255 I CA -0.444 60.833 61.300 -0.039 0.000 0.975 255 I CB 0.896 38.869 38.000 -0.044 0.000 1.857 255 I HN 0.666 nan 8.210 nan 0.000 0.612 256 T N 2.201 116.720 114.554 -0.058 0.000 2.732 256 T HA 0.361 4.711 4.350 -0.000 0.000 0.287 256 T C 0.057 174.701 174.700 -0.092 0.000 0.993 256 T CA -0.208 61.858 62.100 -0.057 0.000 0.966 256 T CB 1.689 70.545 68.868 -0.019 0.000 1.047 256 T HN 0.545 nan 8.240 nan 0.000 0.527 257 R N 0.634 121.094 120.500 -0.068 0.000 2.621 257 R HA 0.609 4.949 4.340 -0.000 0.000 0.292 257 R C -1.317 174.969 176.300 -0.024 0.000 0.969 257 R CA -0.889 55.170 56.100 -0.068 0.000 0.887 257 R CB 1.804 32.059 30.300 -0.074 0.000 1.180 257 R HN 0.647 nan 8.270 nan 0.000 0.450 258 V N 2.150 122.060 119.914 -0.007 0.000 2.378 258 V HA 0.401 4.520 4.120 -0.000 0.000 0.288 258 V C 0.411 176.515 176.094 0.017 0.000 1.016 258 V CA -0.004 62.303 62.300 0.012 0.000 0.840 258 V CB 1.368 33.207 31.823 0.026 0.000 0.994 258 V HN 1.007 nan 8.190 nan 0.000 0.431 259 T N 2.303 116.866 114.554 0.015 0.000 3.014 259 T HA 0.407 4.757 4.350 -0.000 0.000 0.250 259 T C 0.952 175.665 174.700 0.020 0.000 1.060 259 T CA 0.607 62.718 62.100 0.017 0.000 1.040 259 T CB 0.140 69.015 68.868 0.011 0.000 0.971 259 T HN 1.519 nan 8.240 nan 0.000 0.497 260 A N 2.336 125.169 122.820 0.021 0.000 2.491 260 A HA 0.321 4.641 4.320 -0.000 0.000 0.261 260 A C 0.167 177.767 177.584 0.027 0.000 1.101 260 A CA -0.363 51.687 52.037 0.022 0.000 0.772 260 A CB -0.440 18.574 19.000 0.023 0.000 1.043 260 A HN 0.330 nan 8.150 nan 0.000 0.501 261 D N 3.154 123.569 120.400 0.026 0.000 2.426 261 D HA 0.005 4.645 4.640 -0.000 0.000 0.271 261 D C 1.434 177.753 176.300 0.033 0.000 1.376 261 D CA 0.247 54.264 54.000 0.029 0.000 1.149 261 D CB -0.310 40.505 40.800 0.025 0.000 1.118 261 D HN 0.511 nan 8.370 nan 0.000 0.529 262 I N 0.380 120.974 120.570 0.040 0.000 2.850 262 I HA -0.161 4.008 4.170 -0.000 0.000 0.266 262 I C 1.580 177.724 176.117 0.045 0.000 1.257 262 I CA 0.594 61.922 61.300 0.047 0.000 1.465 262 I CB -0.520 37.514 38.000 0.056 0.000 1.091 262 I HN 0.223 nan 8.210 nan 0.000 0.467 263 S N 1.427 117.151 115.700 0.038 0.000 2.805 263 S HA 0.128 4.598 4.470 -0.000 0.000 0.230 263 S C 0.984 175.601 174.600 0.028 0.000 0.968 263 S CA 0.106 58.326 58.200 0.033 0.000 0.976 263 S CB -0.871 62.346 63.200 0.028 0.000 0.787 263 S HN 0.644 nan 8.310 nan 0.000 0.533 264 L N 0.916 122.158 121.223 0.031 0.000 3.209 264 L HA 0.585 4.925 4.340 -0.000 0.000 0.279 264 L C 0.727 177.615 176.870 0.030 0.000 1.301 264 L CA -0.408 54.447 54.840 0.026 0.000 1.004 264 L CB -0.019 42.053 42.059 0.021 0.000 1.402 264 L HN 0.331 nan 8.230 nan 0.000 0.577 265 A N -0.133 122.710 122.820 0.039 0.000 2.378 265 A HA 0.459 4.779 4.320 -0.000 0.000 0.293 265 A C 0.523 178.132 177.584 0.042 0.000 1.250 265 A CA -0.446 51.619 52.037 0.046 0.000 0.915 265 A CB 0.628 19.670 19.000 0.070 0.000 1.402 265 A HN 0.283 nan 8.150 nan 0.000 0.502 287 S N 1.395 117.101 115.700 0.009 0.000 2.619 287 S HA 0.533 5.003 4.470 -0.000 0.000 0.280 287 S C 1.007 175.611 174.600 0.007 0.000 1.150 287 S CA -0.729 57.475 58.200 0.007 0.000 0.978 287 S CB 1.007 64.210 63.200 0.006 0.000 1.041 287 S HN 0.438 nan 8.310 nan 0.000 0.485 288 L N 3.529 124.755 121.223 0.006 0.000 2.089 288 L HA -0.194 4.146 4.340 -0.000 0.000 0.213 288 L C 2.773 179.645 176.870 0.003 0.000 1.079 288 L CA 2.131 56.974 54.840 0.005 0.000 0.758 288 L CB -0.744 41.316 42.059 0.002 0.000 0.891 288 L HN 0.875 nan 8.230 nan 0.000 0.433 289 A N -0.533 122.287 122.820 0.001 0.000 1.969 289 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 289 A C 2.109 179.694 177.584 0.002 0.000 1.169 289 A CA 1.399 53.435 52.037 -0.001 0.000 0.635 289 A CB -0.282 18.717 19.000 -0.002 0.000 0.810 289 A HN 0.480 nan 8.150 nan 0.000 0.445 290 E N -0.332 119.872 120.200 0.005 0.000 2.046 290 E HA -0.087 4.262 4.350 -0.000 0.000 0.190 290 E C 2.017 178.626 176.600 0.014 0.000 0.982 290 E CA 1.098 57.503 56.400 0.009 0.000 0.800 290 E CB -0.278 29.428 29.700 0.010 0.000 0.756 290 E HN 0.372 nan 8.360 nan 0.000 0.449 291 V N 1.898 121.822 119.914 0.015 0.000 2.231 291 V HA -0.353 3.767 4.120 -0.000 0.000 0.248 291 V C 2.374 178.482 176.094 0.023 0.000 1.054 291 V CA 2.128 64.441 62.300 0.023 0.000 1.015 291 V CB -0.737 31.099 31.823 0.022 0.000 0.638 291 V HN 0.286 nan 8.190 nan 0.000 0.444 292 Q N 0.501 120.307 119.800 0.010 0.000 2.045 292 Q HA -0.247 4.093 4.340 -0.000 0.000 0.206 292 Q C 2.514 178.512 176.000 -0.003 0.000 0.991 292 Q CA 2.392 58.193 55.803 -0.004 0.000 0.851 292 Q CB -0.509 28.218 28.738 -0.017 0.000 0.911 292 Q HN 0.826 nan 8.270 nan 0.000 0.418 293 S N 0.655 116.355 115.700 0.001 0.000 2.374 293 S HA -0.255 4.215 4.470 -0.000 0.000 0.227 293 S C 1.858 176.472 174.600 0.023 0.000 1.037 293 S CA 1.525 59.728 58.200 0.005 0.000 1.024 293 S CB -0.251 62.952 63.200 0.006 0.000 0.861 293 S HN 0.239 nan 8.310 nan 0.000 0.456 294 E N 1.422 121.641 120.200 0.032 0.000 2.051 294 E HA -0.042 4.308 4.350 -0.000 0.000 0.192 294 E C 1.967 178.618 176.600 0.085 0.000 0.991 294 E CA 1.166 57.596 56.400 0.050 0.000 0.799 294 E CB -0.446 29.282 29.700 0.046 0.000 0.748 294 E HN 0.501 nan 8.360 nan 0.000 0.449 295 I N 1.576 122.201 120.570 0.092 0.000 2.068 295 I HA -0.319 3.850 4.170 -0.000 0.000 0.238 295 I C 2.099 178.342 176.117 0.210 0.000 1.046 295 I CA 1.749 63.150 61.300 0.167 0.000 1.306 295 I CB -1.624 36.423 38.000 0.079 0.000 1.023 295 I HN 0.300 nan 8.210 nan 0.000 0.399 296 E N 0.329 120.562 120.200 0.055 0.000 2.108 296 E HA -0.308 4.042 4.350 -0.000 0.000 0.203 296 E C 2.317 178.991 176.600 0.124 0.000 1.022 296 E CA 1.673 58.093 56.400 0.033 0.000 0.823 296 E CB -0.451 29.237 29.700 -0.020 0.000 0.744 296 E HN 0.445 nan 8.360 nan 0.000 0.456 297 R N 0.764 121.322 120.500 0.097 0.000 2.091 297 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 297 R C 2.449 178.817 176.300 0.113 0.000 1.136 297 R CA 1.407 57.559 56.100 0.086 0.000 0.959 297 R CB -0.210 30.126 30.300 0.059 0.000 0.856 297 R HN 0.173 nan 8.270 nan 0.000 0.437 298 I N -0.177 120.482 120.570 0.148 0.000 2.142 298 I HA -0.282 3.888 4.170 -0.000 0.000 0.240 298 I C 1.942 178.136 176.117 0.127 0.000 1.078 298 I CA 1.259 62.631 61.300 0.120 0.000 1.343 298 I CB -0.412 37.657 38.000 0.115 0.000 1.046 298 I HN 0.102 nan 8.210 nan 0.000 0.405 299 F N 1.528 121.491 119.950 0.022 0.000 2.091 299 F HA -0.251 4.276 4.527 -0.000 0.000 0.299 299 F C 2.653 178.458 175.800 0.009 0.000 1.103 299 F CA 1.508 59.519 58.000 0.019 0.000 1.228 299 F CB -0.654 38.358 39.000 0.020 0.000 0.984 299 F HN 0.091 nan 8.300 nan 0.000 0.477 300 E N 0.097 120.424 120.200 0.212 0.000 2.153 300 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 300 E C 2.487 179.127 176.600 0.068 0.000 0.988 300 E CA 0.795 57.261 56.400 0.110 0.000 0.811 300 E CB -0.840 28.909 29.700 0.080 0.000 0.746 300 E HN 0.420 nan 8.360 nan 0.000 0.466 301 L N 0.208 121.469 121.223 0.064 0.000 2.141 301 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 301 L C 2.241 179.126 176.870 0.024 0.000 1.094 301 L CA 0.988 55.852 54.840 0.041 0.000 0.763 301 L CB -0.213 41.869 42.059 0.039 0.000 0.908 301 L HN 0.068 nan 8.230 nan 0.000 0.437 302 A N -0.774 122.047 122.820 0.002 0.000 2.067 302 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 302 A C 2.244 179.798 177.584 -0.050 0.000 1.156 302 A CA 0.531 52.547 52.037 -0.035 0.000 0.683 302 A CB -0.332 18.605 19.000 -0.105 0.000 0.808 302 A HN 0.261 nan 8.150 nan 0.000 0.455 303 R N 0.662 121.148 120.500 -0.023 0.000 2.134 303 R HA -0.179 4.161 4.340 -0.000 0.000 0.248 303 R C 2.211 178.469 176.300 -0.069 0.000 1.143 303 R CA 1.986 58.060 56.100 -0.043 0.000 0.957 303 R CB -0.490 29.807 30.300 -0.004 0.000 0.867 303 R HN 0.688 nan 8.270 nan 0.000 0.441 304 S N 0.571 116.253 115.700 -0.031 0.000 2.603 304 S HA 0.031 4.501 4.470 -0.000 0.000 0.229 304 S C 0.943 175.523 174.600 -0.033 0.000 0.972 304 S CA 0.260 58.448 58.200 -0.020 0.000 0.935 304 S CB -0.372 62.842 63.200 0.024 0.000 0.769 304 S HN 0.414 nan 8.310 nan 0.000 0.536 305 L N -0.493 120.680 121.223 -0.084 0.000 3.608 305 L HA -0.213 4.126 4.340 -0.000 0.000 0.422 305 L C -0.031 176.857 176.870 0.030 0.000 1.260 305 L CA 0.333 55.084 54.840 -0.148 0.000 0.889 305 L CB -2.141 39.683 42.059 -0.391 0.000 1.821 305 L HN 0.536 nan 8.230 nan 0.000 0.884 306 Q N -0.124 119.759 119.800 0.138 0.000 2.301 306 Q HA 0.627 4.967 4.340 -0.000 0.000 0.267 306 Q C 0.018 176.178 176.000 0.266 0.000 1.035 306 Q CA -1.124 54.873 55.803 0.323 0.000 0.856 306 Q CB 2.277 31.164 28.738 0.248 0.000 1.337 306 Q HN 0.207 nan 8.270 nan 0.000 0.450 307 L N 1.858 123.282 121.223 0.335 0.000 2.628 307 L HA 0.005 4.345 4.340 -0.000 0.000 0.274 307 L C -0.635 176.318 176.870 0.138 0.000 1.209 307 L CA 0.018 54.980 54.840 0.205 0.000 0.930 307 L CB 0.019 42.125 42.059 0.078 0.000 1.183 307 L HN 0.275 nan 8.230 nan 0.000 0.492 308 V N 5.544 125.525 119.914 0.112 0.000 2.334 308 V HA 0.333 4.453 4.120 -0.000 0.000 0.281 308 V C 0.112 176.252 176.094 0.077 0.000 1.016 308 V CA -0.553 61.793 62.300 0.077 0.000 0.832 308 V CB 1.683 33.533 31.823 0.045 0.000 0.999 308 V HN 0.398 nan 8.190 nan 0.000 0.439 309 V N 6.604 126.570 119.914 0.088 0.000 2.513 309 V HA 0.556 4.675 4.120 -0.000 0.000 0.299 309 V C -0.149 175.982 176.094 0.062 0.000 1.035 309 V CA -0.565 61.806 62.300 0.119 0.000 0.889 309 V CB 1.915 33.857 31.823 0.198 0.000 0.988 309 V HN 0.628 nan 8.190 nan 0.000 0.440 310 L N 3.014 124.287 121.223 0.083 0.000 2.346 310 L HA 0.597 4.936 4.340 -0.000 0.000 0.274 310 L C -0.487 176.410 176.870 0.046 0.000 1.007 310 L CA -0.545 54.316 54.840 0.034 0.000 0.818 310 L CB 2.072 44.161 42.059 0.050 0.000 1.284 310 L HN 0.533 nan 8.230 nan 0.000 0.424 311 D N 2.609 122.976 120.400 -0.056 0.000 2.622 311 D HA 0.289 4.929 4.640 -0.000 0.000 0.262 311 D C -0.121 176.205 176.300 0.042 0.000 1.189 311 D CA -0.290 53.688 54.000 -0.037 0.000 0.985 311 D CB 1.078 41.725 40.800 -0.255 0.000 0.994 311 D HN 0.556 nan 8.370 nan 0.000 0.513 312 A N 2.697 125.570 122.820 0.088 0.000 2.457 312 A HA 0.111 4.431 4.320 -0.000 0.000 0.298 312 A C 1.220 178.853 177.584 0.080 0.000 1.288 312 A CA -0.341 51.740 52.037 0.073 0.000 0.956 312 A CB 0.194 19.239 19.000 0.075 0.000 1.135 312 A HN 0.333 nan 8.150 nan 0.000 0.535 313 D N 2.141 122.579 120.400 0.063 0.000 2.133 313 D HA -0.177 4.463 4.640 -0.000 0.000 0.195 313 D C 2.043 178.382 176.300 0.066 0.000 0.997 313 D CA 2.343 56.382 54.000 0.065 0.000 0.840 313 D CB -0.249 40.578 40.800 0.045 0.000 0.947 313 D HN 0.704 nan 8.370 nan 0.000 0.452 314 T N -1.167 113.421 114.554 0.057 0.000 3.067 314 T HA 0.028 4.378 4.350 -0.000 0.000 0.261 314 T C 1.143 175.879 174.700 0.061 0.000 1.110 314 T CA -0.142 61.990 62.100 0.054 0.000 1.113 314 T CB 0.191 69.084 68.868 0.043 0.000 0.917 314 T HN -0.060 nan 8.240 nan 0.000 0.499 315 I N 3.559 124.170 120.570 0.069 0.000 2.379 315 I HA 0.282 4.452 4.170 -0.000 0.000 0.290 315 I C 0.315 176.483 176.117 0.084 0.000 1.063 315 I CA -0.311 61.033 61.300 0.073 0.000 1.351 315 I CB 0.139 38.183 38.000 0.072 0.000 1.410 315 I HN 0.212 nan 8.210 nan 0.000 0.505 316 N N 4.368 123.123 118.700 0.092 0.000 2.143 316 N HA 0.052 4.792 4.740 -0.000 0.000 0.222 316 N C -0.274 175.312 175.510 0.126 0.000 1.264 316 N CA 0.085 53.192 53.050 0.095 0.000 0.897 316 N CB 0.885 39.424 38.487 0.087 0.000 1.092 316 N HN 0.599 nan 8.380 nan 0.000 0.516 317 H N -0.282 118.791 119.070 0.006 0.000 3.123 317 H HA 0.208 4.764 4.556 -0.000 0.000 0.346 317 H C -2.345 172.942 175.328 -0.068 0.000 1.138 317 H CA -0.866 55.168 56.048 -0.023 0.000 1.273 317 H CB 2.494 32.242 29.762 -0.024 0.000 1.926 317 H HN -0.255 nan 8.280 nan 0.000 0.524 318 P HA -0.113 nan 4.420 nan 0.000 0.217 318 P C 1.251 178.603 177.300 0.086 0.000 1.148 318 P CA 2.226 65.275 63.100 -0.084 0.000 0.828 318 P CB 0.054 31.471 31.700 -0.472 0.000 0.783 319 A N 0.072 123.084 122.820 0.319 0.000 1.997 319 A HA -0.310 4.010 4.320 -0.000 0.000 0.221 319 A C 2.048 179.633 177.584 0.002 0.000 1.172 319 A CA 1.757 53.819 52.037 0.041 0.000 0.645 319 A CB -1.394 17.469 19.000 -0.229 0.000 0.813 319 A HN 0.312 nan 8.150 nan 0.000 0.454 320 Q N -1.187 118.631 119.800 0.030 0.000 2.515 320 Q HA 0.153 4.493 4.340 -0.000 0.000 0.212 320 Q C 0.734 176.748 176.000 0.025 0.000 0.970 320 Q CA 0.558 56.372 55.803 0.019 0.000 0.941 320 Q CB -0.054 28.705 28.738 0.036 0.000 0.998 320 Q HN 0.679 nan 8.270 nan 0.000 0.518 321 L N -0.774 120.462 121.223 0.022 0.000 3.386 321 L HA 0.220 4.560 4.340 -0.000 0.000 0.307 321 L C 1.303 178.186 176.870 0.022 0.000 1.235 321 L CA -0.095 54.760 54.840 0.026 0.000 1.056 321 L CB 0.454 42.529 42.059 0.027 0.000 1.453 321 L HN 0.161 nan 8.230 nan 0.000 0.615 322 I N 0.436 121.012 120.570 0.010 0.000 2.830 322 I HA -0.203 3.967 4.170 -0.000 0.000 0.263 322 I C 1.613 177.742 176.117 0.019 0.000 1.230 322 I CA 1.428 62.733 61.300 0.007 0.000 1.480 322 I CB 0.283 38.279 38.000 -0.006 0.000 1.095 322 I HN 0.263 nan 8.210 nan 0.000 0.455 323 K N -0.418 119.996 120.400 0.024 0.000 2.358 323 K HA 0.089 4.409 4.320 -0.000 0.000 0.200 323 K C 0.741 177.369 176.600 0.047 0.000 1.030 323 K CA 0.114 56.419 56.287 0.030 0.000 1.097 323 K CB 0.334 32.847 32.500 0.022 0.000 0.862 323 K HN 0.292 nan 8.250 nan 0.000 0.534 324 T N -1.223 113.365 114.554 0.057 0.000 2.918 324 T HA 0.080 4.430 4.350 -0.000 0.000 0.283 324 T C 1.064 175.829 174.700 0.108 0.000 1.001 324 T CA -0.677 61.471 62.100 0.079 0.000 1.041 324 T CB 1.595 70.512 68.868 0.082 0.000 1.028 324 T HN 0.041 nan 8.240 nan 0.000 0.511 325 S N 1.347 117.134 115.700 0.146 0.000 2.754 325 S HA 0.135 4.605 4.470 -0.000 0.000 0.223 325 S C 1.419 176.168 174.600 0.248 0.000 0.951 325 S CA -0.335 57.989 58.200 0.206 0.000 0.954 325 S CB -0.886 62.459 63.200 0.241 0.000 0.780 325 S HN 0.671 nan 8.310 nan 0.000 0.509 326 L N 0.388 121.709 121.223 0.164 0.000 2.307 326 L HA 0.296 4.636 4.340 -0.000 0.000 0.211 326 L C 1.663 178.555 176.870 0.037 0.000 1.099 326 L CA 0.375 55.265 54.840 0.083 0.000 0.816 326 L CB -0.696 41.406 42.059 0.071 0.000 0.952 326 L HN 0.489 nan 8.230 nan 0.000 0.455 327 A N 0.071 122.950 122.820 0.098 0.000 2.560 327 A HA -0.145 4.175 4.320 -0.000 0.000 0.299 327 A C -2.005 175.605 177.584 0.044 0.000 1.484 327 A CA 0.008 52.132 52.037 0.146 0.000 0.749 327 A CB -2.121 17.062 19.000 0.305 0.000 1.072 327 A HN 0.255 nan 8.150 nan 0.000 0.426 328 P HA 0.335 nan 4.420 nan 0.000 0.272 328 P C 0.014 177.295 177.300 -0.032 0.000 1.230 328 P CA -0.051 63.039 63.100 -0.018 0.000 0.788 328 P CB 0.669 32.374 31.700 0.008 0.000 0.949 329 I N 2.840 123.372 120.570 -0.062 0.000 2.268 329 I HA 0.131 4.301 4.170 -0.000 0.000 0.290 329 I C 0.643 176.750 176.117 -0.017 0.000 1.125 329 I CA -0.730 60.536 61.300 -0.058 0.000 1.236 329 I CB -0.009 37.933 38.000 -0.096 0.000 1.469 329 I HN 0.104 nan 8.210 nan 0.000 0.512 330 I N 6.876 127.445 120.570 -0.001 0.000 2.587 330 I HA 0.057 4.227 4.170 -0.000 0.000 0.284 330 I C 0.244 176.409 176.117 0.080 0.000 1.134 330 I CA 0.233 61.551 61.300 0.031 0.000 1.410 330 I CB 0.653 38.641 38.000 -0.020 0.000 1.392 330 I HN 0.092 nan 8.210 nan 0.000 0.545 331 V N 6.798 126.761 119.914 0.083 0.000 2.409 331 V HA 0.236 4.356 4.120 -0.000 0.000 0.291 331 V C 0.191 176.343 176.094 0.098 0.000 1.020 331 V CA -0.767 61.555 62.300 0.037 0.000 0.848 331 V CB 1.541 33.320 31.823 -0.072 0.000 0.990 331 V HN 0.657 nan 8.190 nan 0.000 0.430 332 H N 4.219 123.214 119.070 -0.125 0.000 2.820 332 H HA 0.405 4.961 4.556 -0.000 0.000 0.278 332 H C -0.612 174.548 175.328 -0.279 0.000 1.142 332 H CA -0.720 55.136 56.048 -0.319 0.000 1.346 332 H CB 1.158 30.335 29.762 -0.975 0.000 1.438 332 H HN 0.512 nan 8.280 nan 0.000 0.473 333 V N 7.335 127.234 119.914 -0.026 0.000 2.326 333 V HA 0.000 4.120 4.120 -0.000 0.000 0.249 333 V C 0.508 176.461 176.094 -0.235 0.000 1.114 333 V CA 0.067 62.270 62.300 -0.160 0.000 1.028 333 V CB -0.157 31.596 31.823 -0.116 0.000 1.170 333 V HN 0.642 nan 8.190 nan 0.000 0.494 334 K N 3.766 123.838 120.400 -0.546 0.000 2.143 334 K HA 0.554 4.874 4.320 -0.000 0.000 0.272 334 K C -0.942 175.469 176.600 -0.314 0.000 1.001 334 K CA -0.515 55.381 56.287 -0.651 0.000 0.915 334 K CB 1.771 33.639 32.500 -1.053 0.000 1.047 334 K HN 0.381 nan 8.250 nan 0.000 0.458 335 V N 4.154 123.945 119.914 -0.205 0.000 2.394 335 V HA -0.003 4.117 4.120 -0.000 0.000 0.282 335 V C 1.181 177.202 176.094 -0.122 0.000 1.031 335 V CA -0.055 62.166 62.300 -0.132 0.000 0.881 335 V CB 1.464 33.237 31.823 -0.083 0.000 0.982 335 V HN 1.127 nan 8.190 nan 0.000 0.451 336 S N 4.179 119.814 115.700 -0.109 0.000 2.378 336 S HA -0.134 4.336 4.470 -0.000 0.000 0.229 336 S C 0.768 175.328 174.600 -0.066 0.000 1.052 336 S CA 1.340 59.486 58.200 -0.090 0.000 1.084 336 S CB -0.349 62.806 63.200 -0.074 0.000 0.950 336 S HN 1.096 nan 8.310 nan 0.000 0.440 337 S N -0.162 115.507 115.700 -0.052 0.000 2.540 337 S HA 0.601 5.070 4.470 -0.000 0.000 0.275 337 S C -2.879 171.702 174.600 -0.031 0.000 1.123 337 S CA -1.584 56.593 58.200 -0.037 0.000 0.907 337 S CB 2.014 65.196 63.200 -0.031 0.000 1.081 337 S HN -0.066 nan 8.310 nan 0.000 0.476 338 P HA -0.136 nan 4.420 nan 0.000 0.218 338 P C 1.305 178.595 177.300 -0.017 0.000 1.146 338 P CA 1.167 64.256 63.100 -0.018 0.000 0.813 338 P CB 0.137 31.829 31.700 -0.012 0.000 0.778 339 K N -0.136 120.254 120.400 -0.017 0.000 2.002 339 K HA -0.123 4.197 4.320 -0.000 0.000 0.209 339 K C 1.812 178.402 176.600 -0.017 0.000 1.048 339 K CA 1.548 57.826 56.287 -0.015 0.000 0.930 339 K CB -0.882 31.610 32.500 -0.015 0.000 0.714 339 K HN -0.142 nan 8.250 nan 0.000 0.438 340 V N 1.405 121.306 119.914 -0.022 0.000 2.295 340 V HA -0.240 3.879 4.120 -0.000 0.000 0.246 340 V C 2.305 178.386 176.094 -0.023 0.000 1.049 340 V CA 1.700 63.986 62.300 -0.024 0.000 1.024 340 V CB -0.608 31.196 31.823 -0.032 0.000 0.648 340 V HN 0.387 nan 8.190 nan 0.000 0.447 341 L N 0.121 121.329 121.223 -0.025 0.000 1.989 341 L HA -0.238 4.102 4.340 -0.000 0.000 0.211 341 L C 2.505 179.366 176.870 -0.015 0.000 1.071 341 L CA 2.430 57.257 54.840 -0.023 0.000 0.749 341 L CB -1.054 40.990 42.059 -0.025 0.000 0.890 341 L HN 0.419 nan 8.230 nan 0.000 0.431 342 Q N -0.639 119.153 119.800 -0.013 0.000 2.062 342 Q HA -0.307 4.033 4.340 -0.000 0.000 0.209 342 Q C 2.516 178.514 176.000 -0.004 0.000 0.996 342 Q CA 2.369 58.167 55.803 -0.008 0.000 0.859 342 Q CB -0.374 28.360 28.738 -0.008 0.000 0.920 342 Q HN 0.485 nan 8.270 nan 0.000 0.415 343 R N 0.208 120.704 120.500 -0.007 0.000 2.096 343 R HA -0.195 4.145 4.340 -0.000 0.000 0.240 343 R C 2.322 178.621 176.300 -0.002 0.000 1.139 343 R CA 1.645 57.742 56.100 -0.005 0.000 0.952 343 R CB -0.541 29.754 30.300 -0.008 0.000 0.854 343 R HN 0.424 nan 8.270 nan 0.000 0.436 344 L N 0.542 121.763 121.223 -0.004 0.000 2.079 344 L HA -0.214 4.125 4.340 -0.000 0.000 0.210 344 L C 2.455 179.332 176.870 0.011 0.000 1.081 344 L CA 1.361 56.200 54.840 -0.000 0.000 0.752 344 L CB -0.211 41.844 42.059 -0.007 0.000 0.896 344 L HN 0.302 nan 8.230 nan 0.000 0.433 345 I N -1.011 119.567 120.570 0.013 0.000 2.286 345 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 345 I C 2.504 178.640 176.117 0.031 0.000 1.104 345 I CA 0.807 62.125 61.300 0.029 0.000 1.397 345 I CB -0.360 37.654 38.000 0.023 0.000 1.072 345 I HN 0.165 nan 8.210 nan 0.000 0.417 346 K N 1.064 121.476 120.400 0.019 0.000 2.032 346 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 346 K C 2.074 178.684 176.600 0.016 0.000 1.048 346 K CA 1.919 58.215 56.287 0.015 0.000 0.927 346 K CB -0.794 31.710 32.500 0.007 0.000 0.712 346 K HN 0.413 nan 8.250 nan 0.000 0.441 347 S N 0.981 116.689 115.700 0.013 0.000 2.626 347 S HA -0.037 4.433 4.470 -0.000 0.000 0.245 347 S C 1.294 175.905 174.600 0.018 0.000 0.973 347 S CA 0.570 58.777 58.200 0.012 0.000 0.959 347 S CB -0.034 63.170 63.200 0.007 0.000 0.762 347 S HN 0.116 nan 8.310 nan 0.000 0.539 348 R N 0.615 121.131 120.500 0.027 0.000 2.373 348 R HA 0.380 4.720 4.340 -0.000 0.000 0.221 348 R C 1.291 177.610 176.300 0.032 0.000 0.893 348 R CA 0.477 56.597 56.100 0.034 0.000 1.049 348 R CB -0.447 29.884 30.300 0.053 0.000 1.119 348 R HN 0.561 nan 8.270 nan 0.000 0.535 349 G N 1.682 110.498 108.800 0.027 0.000 2.733 349 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.686 349 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.686 349 G C 0.575 175.488 174.900 0.023 0.000 1.373 349 G CA 0.099 45.211 45.100 0.020 0.000 0.838 349 G HN 0.152 nan 8.290 nan 0.000 0.588 350 K N 0.146 120.552 120.400 0.011 0.000 2.195 350 K HA -0.375 3.944 4.320 -0.000 0.000 0.216 350 K C 2.906 179.507 176.600 0.002 0.000 1.039 350 K CA 3.600 59.887 56.287 -0.001 0.000 0.940 350 K CB -0.467 32.029 32.500 -0.007 0.000 0.778 350 K HN 1.297 nan 8.250 nan 0.000 0.475 351 S N -0.230 115.482 115.700 0.020 0.000 2.402 351 S HA -0.198 4.272 4.470 -0.000 0.000 0.233 351 S C 1.687 176.345 174.600 0.097 0.000 1.030 351 S CA 1.364 59.587 58.200 0.039 0.000 1.003 351 S CB -0.137 63.085 63.200 0.037 0.000 0.813 351 S HN 0.439 nan 8.310 nan 0.000 0.477 352 Q N 0.097 119.963 119.800 0.110 0.000 2.350 352 Q HA 0.302 4.642 4.340 -0.000 0.000 0.225 352 Q C 1.828 177.920 176.000 0.152 0.000 0.878 352 Q CA 0.528 56.453 55.803 0.203 0.000 0.935 352 Q CB 0.229 29.081 28.738 0.190 0.000 1.099 352 Q HN 0.605 nan 8.270 nan 0.000 0.527 353 S N 1.405 117.145 115.700 0.066 0.000 2.470 353 S HA -0.018 4.452 4.470 -0.000 0.000 0.225 353 S C 1.762 176.358 174.600 -0.007 0.000 1.006 353 S CA 0.484 58.703 58.200 0.032 0.000 0.934 353 S CB 0.119 63.327 63.200 0.013 0.000 0.778 353 S HN 0.260 nan 8.310 nan 0.000 0.517 354 K N 1.090 121.452 120.400 -0.064 0.000 2.147 354 K HA -0.112 4.207 4.320 -0.000 0.000 0.205 354 K C 0.274 176.701 176.600 -0.288 0.000 1.049 354 K CA 1.086 57.244 56.287 -0.215 0.000 0.936 354 K CB 0.010 32.305 32.500 -0.341 0.000 0.722 354 K HN 0.395 nan 8.250 nan 0.000 0.446 355 H N 0.239 119.373 119.070 0.107 0.000 2.505 355 H HA 0.040 4.596 4.556 -0.000 0.000 0.260 355 H C 0.719 176.059 175.328 0.019 0.000 1.232 355 H CA -0.229 55.886 56.048 0.111 0.000 0.991 355 H CB 0.816 30.764 29.762 0.310 0.000 1.729 355 H HN 0.125 nan 8.280 nan 0.000 0.561 356 L N 0.991 122.259 121.223 0.075 0.000 2.044 356 L HA -0.087 4.253 4.340 -0.000 0.000 0.205 356 L C 1.478 178.346 176.870 -0.004 0.000 1.075 356 L CA 1.546 56.400 54.840 0.023 0.000 0.747 356 L CB -0.251 41.816 42.059 0.014 0.000 0.903 356 L HN 0.108 nan 8.230 nan 0.000 0.435 357 N N -0.121 118.585 118.700 0.010 0.000 2.007 357 N HA -0.195 4.545 4.740 -0.000 0.000 0.197 357 N C 1.904 177.404 175.510 -0.017 0.000 1.050 357 N CA 2.081 55.132 53.050 0.002 0.000 0.856 357 N CB -1.042 37.454 38.487 0.015 0.000 1.050 357 N HN 0.248 nan 8.380 nan 0.000 0.423 358 V N 1.385 121.293 119.914 -0.010 0.000 2.317 358 V HA -0.301 3.818 4.120 -0.000 0.000 0.251 358 V C 2.295 178.320 176.094 -0.114 0.000 1.065 358 V CA 1.798 64.071 62.300 -0.045 0.000 1.049 358 V CB -0.740 31.062 31.823 -0.034 0.000 0.651 358 V HN 0.398 nan 8.190 nan 0.000 0.450 359 Q N -0.724 118.963 119.800 -0.188 0.000 2.079 359 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 359 Q C 2.345 178.281 176.000 -0.106 0.000 0.974 359 Q CA 1.436 57.103 55.803 -0.226 0.000 0.840 359 Q CB -0.197 28.375 28.738 -0.277 0.000 0.898 359 Q HN 0.575 nan 8.270 nan 0.000 0.430 360 L N -0.147 121.036 121.223 -0.067 0.000 2.056 360 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 360 L C 2.267 179.125 176.870 -0.020 0.000 1.078 360 L CA 0.716 55.535 54.840 -0.034 0.000 0.749 360 L CB -0.342 41.704 42.059 -0.022 0.000 0.901 360 L HN 0.091 nan 8.230 nan 0.000 0.433 361 V N 0.011 119.913 119.914 -0.019 0.000 2.759 361 V HA -0.206 3.913 4.120 -0.000 0.000 0.256 361 V C 2.624 178.720 176.094 0.004 0.000 1.080 361 V CA 1.465 63.763 62.300 -0.003 0.000 1.101 361 V CB -0.706 31.117 31.823 -0.000 0.000 0.698 361 V HN 0.444 nan 8.190 nan 0.000 0.477 362 A N 0.142 122.954 122.820 -0.013 0.000 1.897 362 A HA 0.023 4.343 4.320 -0.000 0.000 0.215 362 A C 2.418 180.011 177.584 0.015 0.000 1.181 362 A CA 1.700 53.738 52.037 0.001 0.000 0.620 362 A CB -0.590 18.391 19.000 -0.032 0.000 0.821 362 A HN 0.521 nan 8.150 nan 0.000 0.443 363 A N -0.078 122.743 122.820 0.003 0.000 1.898 363 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 363 A C 1.814 179.415 177.584 0.028 0.000 1.181 363 A CA 1.998 54.046 52.037 0.020 0.000 0.620 363 A CB -0.666 18.338 19.000 0.007 0.000 0.819 363 A HN 0.503 nan 8.150 nan 0.000 0.442 364 D N -0.728 119.684 120.400 0.020 0.000 2.218 364 D HA -0.140 4.500 4.640 -0.000 0.000 0.204 364 D C 1.892 178.216 176.300 0.040 0.000 0.976 364 D CA 1.441 55.457 54.000 0.026 0.000 0.853 364 D CB -0.060 40.751 40.800 0.019 0.000 0.939 364 D HN 0.460 nan 8.370 nan 0.000 0.481 365 K N -0.464 119.966 120.400 0.050 0.000 2.001 365 K HA 0.005 4.325 4.320 -0.000 0.000 0.208 365 K C 2.123 178.763 176.600 0.067 0.000 1.048 365 K CA 0.694 57.032 56.287 0.086 0.000 0.932 365 K CB -0.103 32.472 32.500 0.125 0.000 0.715 365 K HN 0.172 nan 8.250 nan 0.000 0.437 366 L N 0.215 121.442 121.223 0.005 0.000 2.265 366 L HA -0.166 4.174 4.340 -0.000 0.000 0.215 366 L C 2.267 179.129 176.870 -0.014 0.000 1.117 366 L CA 0.848 55.628 54.840 -0.100 0.000 0.782 366 L CB -0.380 41.548 42.059 -0.219 0.000 0.914 366 L HN 0.289 nan 8.230 nan 0.000 0.441 367 A N -1.061 121.788 122.820 0.047 0.000 1.930 367 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 367 A C 1.851 179.476 177.584 0.068 0.000 1.176 367 A CA 0.632 52.709 52.037 0.067 0.000 0.632 367 A CB -0.078 18.950 19.000 0.047 0.000 0.819 367 A HN 0.310 nan 8.150 nan 0.000 0.445 368 Q N -0.476 119.364 119.800 0.067 0.000 2.329 368 Q HA 0.125 4.464 4.340 -0.000 0.000 0.208 368 Q C -0.302 175.752 176.000 0.090 0.000 0.934 368 Q CA -0.004 55.841 55.803 0.070 0.000 0.951 368 Q CB -1.037 27.739 28.738 0.064 0.000 1.017 368 Q HN 0.533 nan 8.270 nan 0.000 0.490 369 C N 2.629 121.997 119.300 0.113 0.000 2.285 369 C HA 0.368 4.827 4.460 -0.000 0.000 0.335 369 C C -1.953 173.137 174.990 0.166 0.000 1.267 369 C CA -1.448 57.652 59.018 0.136 0.000 1.762 369 C CB 0.510 28.363 27.740 0.188 0.000 2.365 369 C HN 0.259 nan 8.230 nan 0.000 0.527 370 P HA 0.119 nan 4.420 nan 0.000 0.263 370 P C -1.917 175.475 177.300 0.153 0.000 1.195 370 P CA -0.513 62.645 63.100 0.096 0.000 0.762 370 P CB 0.209 31.940 31.700 0.052 0.000 0.799 371 P HA -0.184 nan 4.420 nan 0.000 0.221 371 P C 0.001 177.426 177.300 0.209 0.000 1.141 371 P CA 1.373 64.620 63.100 0.245 0.000 0.794 371 P CB 0.124 31.906 31.700 0.136 0.000 0.764 375 D N 0.168 120.635 120.400 0.112 0.000 2.388 375 D HA 0.313 4.953 4.640 -0.000 0.000 0.208 375 D C -0.478 175.721 176.300 -0.167 0.000 1.035 375 D CA 0.864 54.872 54.000 0.014 0.000 0.875 375 D CB 1.002 41.807 40.800 0.008 0.000 0.984 375 D HN 0.094 nan 8.370 nan 0.000 0.508 376 V N 0.851 120.646 119.914 -0.198 0.000 3.012 376 V HA 0.406 4.526 4.120 -0.000 0.000 0.307 376 V C -1.229 174.753 176.094 -0.187 0.000 1.166 376 V CA -0.833 61.263 62.300 -0.341 0.000 0.974 376 V CB 2.982 34.398 31.823 -0.679 0.000 1.040 376 V HN -0.069 nan 8.190 nan 0.000 0.428 377 I N 4.128 124.590 120.570 -0.179 0.000 2.497 377 I HA 0.394 4.564 4.170 -0.000 0.000 0.284 377 I C -0.903 175.089 176.117 -0.209 0.000 1.060 377 I CA -0.387 60.789 61.300 -0.206 0.000 1.071 377 I CB 1.894 39.794 38.000 -0.167 0.000 1.216 377 I HN 0.360 nan 8.210 nan 0.000 0.442 378 L N 5.962 127.013 121.223 -0.287 0.000 2.312 378 L HA 0.242 4.582 4.340 -0.000 0.000 0.287 378 L C 0.667 177.408 176.870 -0.215 0.000 1.091 378 L CA -0.002 54.702 54.840 -0.228 0.000 0.846 378 L CB 0.422 42.325 42.059 -0.260 0.000 1.219 378 L HN 0.599 nan 8.230 nan 0.000 0.439 379 D N 1.369 121.696 120.400 -0.121 0.000 2.369 379 D HA -0.016 4.624 4.640 -0.000 0.000 0.231 379 D C 0.337 176.581 176.300 -0.093 0.000 0.967 379 D CA 0.366 54.290 54.000 -0.128 0.000 0.905 379 D CB 0.359 41.104 40.800 -0.091 0.000 1.044 379 D HN 0.486 nan 8.370 nan 0.000 0.487 380 E N 1.323 121.490 120.200 -0.054 0.000 3.326 380 E HA -0.172 4.178 4.350 -0.000 0.000 0.285 380 E C -0.013 176.545 176.600 -0.070 0.000 0.864 380 E CA 0.429 56.797 56.400 -0.054 0.000 0.984 380 E CB -0.214 29.462 29.700 -0.041 0.000 0.952 380 E HN 0.152 nan 8.360 nan 0.000 0.525 381 N N 2.663 121.326 118.700 -0.063 0.000 2.471 381 N HA -0.033 4.707 4.740 -0.000 0.000 0.205 381 N C -0.696 174.777 175.510 -0.062 0.000 1.251 381 N CA 0.263 53.275 53.050 -0.064 0.000 0.843 381 N CB 0.293 38.748 38.487 -0.053 0.000 1.044 381 N HN 0.280 nan 8.380 nan 0.000 0.461 382 Q N 0.064 119.823 119.800 -0.068 0.000 2.268 382 Q HA 0.148 4.488 4.340 -0.000 0.000 0.266 382 Q C 0.456 176.402 176.000 -0.091 0.000 1.006 382 Q CA -0.498 55.263 55.803 -0.070 0.000 0.824 382 Q CB 1.997 30.700 28.738 -0.059 0.000 1.306 382 Q HN 0.098 nan 8.270 nan 0.000 0.424 383 L N 3.060 124.225 121.223 -0.097 0.000 2.021 383 L HA -0.297 4.043 4.340 -0.000 0.000 0.215 383 L C 2.018 178.789 176.870 -0.165 0.000 1.074 383 L CA 2.286 57.050 54.840 -0.127 0.000 0.760 383 L CB 0.069 42.065 42.059 -0.104 0.000 0.889 383 L HN 0.698 nan 8.230 nan 0.000 0.433 384 E N -1.178 118.944 120.200 -0.130 0.000 2.097 384 E HA -0.262 4.087 4.350 -0.000 0.000 0.196 384 E C 1.542 178.050 176.600 -0.153 0.000 1.000 384 E CA 1.558 57.877 56.400 -0.136 0.000 0.804 384 E CB -0.587 29.067 29.700 -0.077 0.000 0.740 384 E HN 0.621 nan 8.360 nan 0.000 0.454 385 D N 1.399 121.731 120.400 -0.113 0.000 2.087 385 D HA -0.052 4.587 4.640 -0.000 0.000 0.201 385 D C 2.145 178.390 176.300 -0.092 0.000 0.980 385 D CA 1.605 55.554 54.000 -0.084 0.000 0.849 385 D CB -0.506 40.259 40.800 -0.058 0.000 1.001 385 D HN 0.207 nan 8.370 nan 0.000 0.452 386 A N 0.753 123.513 122.820 -0.100 0.000 1.997 386 A HA -0.259 4.061 4.320 -0.000 0.000 0.221 386 A C 2.597 180.052 177.584 -0.214 0.000 1.172 386 A CA 1.678 53.652 52.037 -0.106 0.000 0.645 386 A CB -1.132 17.778 19.000 -0.150 0.000 0.813 386 A HN 0.367 nan 8.150 nan 0.000 0.454 387 C N -1.460 117.608 119.300 -0.387 0.000 2.442 387 C HA -0.076 4.384 4.460 -0.000 0.000 0.279 387 C C 2.701 177.265 174.990 -0.709 0.000 1.237 387 C CA 1.439 59.944 59.018 -0.854 0.000 1.722 387 C CB -1.074 25.872 27.740 -1.324 0.000 2.056 387 C HN 0.691 nan 8.230 nan 0.000 0.469 388 E N -0.240 119.734 120.200 -0.377 0.000 2.209 388 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 388 E C 1.903 178.569 176.600 0.111 0.000 0.993 388 E CA 1.093 57.469 56.400 -0.041 0.000 0.819 388 E CB -0.478 29.220 29.700 -0.003 0.000 0.745 388 E HN 0.727 nan 8.360 nan 0.000 0.477 389 H N 0.006 119.046 119.070 -0.050 0.000 2.276 389 H HA -0.065 4.492 4.556 0.001 0.000 0.301 389 H C 1.953 177.334 175.328 0.089 0.000 1.073 389 H CA 1.602 57.657 56.048 0.012 0.000 1.311 389 H CB -0.721 29.017 29.762 -0.041 0.000 1.379 389 H HN 0.238 nan 8.280 nan 0.000 0.494 390 L N 0.936 122.174 121.223 0.024 0.000 2.127 390 L HA -0.024 4.316 4.340 -0.000 0.000 0.211 390 L C 2.512 179.593 176.870 0.351 0.000 1.089 390 L CA 2.049 56.914 54.840 0.043 0.000 0.757 390 L CB -1.231 40.816 42.059 -0.020 0.000 0.899 390 L HN 0.452 nan 8.230 nan 0.000 0.434 391 G N -0.235 108.804 108.800 0.399 0.000 2.433 391 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.216 391 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.216 391 G C 1.321 176.534 174.900 0.522 0.000 1.186 391 G CA 0.807 46.247 45.100 0.566 0.000 0.779 391 G HN 0.693 nan 8.290 nan 0.000 0.543 392 E N -0.942 119.487 120.200 0.382 0.000 2.208 392 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 392 E C 2.127 178.927 176.600 0.333 0.000 0.988 392 E CA 0.679 57.270 56.400 0.318 0.000 0.828 392 E CB -0.502 29.333 29.700 0.225 0.000 0.763 392 E HN 0.525 nan 8.360 nan 0.000 0.478 393 Y N 1.945 122.401 120.300 0.259 0.000 2.145 393 Y HA -0.120 4.429 4.550 -0.001 0.000 0.286 393 Y C 1.972 177.985 175.900 0.187 0.000 1.145 393 Y CA 1.642 59.864 58.100 0.204 0.000 1.148 393 Y CB -0.074 38.480 38.460 0.156 0.000 0.981 393 Y HN -0.032 nan 8.280 nan 0.000 0.507 394 L N -0.042 121.379 121.223 0.330 0.000 2.201 394 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 394 L C 2.325 179.205 176.870 0.017 0.000 1.105 394 L CA 1.453 56.358 54.840 0.109 0.000 0.775 394 L CB -0.456 41.589 42.059 -0.023 0.000 0.913 394 L HN 0.212 nan 8.230 nan 0.000 0.440 395 E N 0.689 120.985 120.200 0.159 0.000 2.106 395 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 395 E C 2.165 178.853 176.600 0.146 0.000 0.984 395 E CA 1.360 57.860 56.400 0.167 0.000 0.806 395 E CB -0.034 29.821 29.700 0.258 0.000 0.750 395 E HN 0.363 nan 8.360 nan 0.000 0.458 396 A N -0.567 122.312 122.820 0.098 0.000 2.015 396 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 396 A C 2.028 179.623 177.584 0.019 0.000 1.163 396 A CA 1.340 53.404 52.037 0.044 0.000 0.646 396 A CB -0.773 18.225 19.000 -0.003 0.000 0.806 396 A HN 0.498 nan 8.150 nan 0.000 0.448 397 Y N -1.536 118.674 120.300 -0.150 0.000 2.457 397 Y HA -0.097 4.452 4.550 -0.001 0.000 0.292 397 Y C 2.024 177.917 175.900 -0.011 0.000 1.125 397 Y CA 0.636 58.638 58.100 -0.162 0.000 1.254 397 Y CB -0.230 38.088 38.460 -0.238 0.000 1.012 397 Y HN 0.598 nan 8.280 nan 0.000 0.555 398 W N 1.278 122.488 121.300 -0.149 0.000 2.476 398 W HA -0.107 4.553 4.660 -0.001 0.000 0.281 398 W C 1.528 178.011 176.519 -0.060 0.000 1.230 398 W CA 1.339 58.602 57.345 -0.136 0.000 1.287 398 W CB -0.056 29.276 29.460 -0.213 0.000 1.108 398 W HN 0.054 nan 8.180 nan 0.000 0.567 399 R N 0.207 120.767 120.500 0.100 0.000 2.115 399 R HA -0.055 4.285 4.340 -0.000 0.000 0.226 399 R C 2.446 178.689 176.300 -0.095 0.000 1.100 399 R CA 1.321 57.442 56.100 0.035 0.000 0.980 399 R CB -0.705 29.635 30.300 0.067 0.000 0.875 399 R HN 0.064 nan 8.270 nan 0.000 0.445 400 A N 0.972 123.690 122.820 -0.169 0.000 1.969 400 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 400 A C 2.158 179.514 177.584 -0.380 0.000 1.169 400 A CA 1.820 53.711 52.037 -0.243 0.000 0.635 400 A CB -0.533 18.320 19.000 -0.246 0.000 0.810 400 A HN 0.446 nan 8.150 nan 0.000 0.445 401 T N -4.501 109.744 114.554 -0.516 0.000 3.081 401 T HA 0.094 4.444 4.350 -0.000 0.000 0.255 401 T C 1.446 175.734 174.700 -0.686 0.000 1.113 401 T CA 1.075 62.805 62.100 -0.617 0.000 1.082 401 T CB -0.293 68.124 68.868 -0.750 0.000 0.939 401 T HN 0.657 nan 8.240 nan 0.000 0.506 402 H N 0.893 119.651 119.070 -0.522 0.000 2.521 402 H HA 0.461 5.017 4.556 -0.000 0.000 0.267 402 H C 1.345 176.530 175.328 -0.240 0.000 0.963 402 H CA 1.004 56.784 56.048 -0.446 0.000 1.175 402 H CB 0.842 30.181 29.762 -0.704 0.000 1.450 402 H HN 0.585 nan 8.280 nan 0.000 0.472 403 T N 0.000 114.516 114.554 -0.064 0.000 3.816 403 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 403 T CA 0.000 nan 62.100 nan 0.000 1.349 403 T CB 0.000 nan 68.868 nan 0.000 0.612 403 T HN 0.000 nan 8.240 nan 0.000 0.658