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 3lhq_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMARKTKQQA LETRQHILDV ALRLFSQQGV SATSLAEIAN AAGVTRGAIY DATA SEQUENCE WHFKNKSDLF SEIWELSESN IGELEIEYQA KFPDDPLSVL REILVHILEA DATA SEQUENCE TVTEERRRLL MEIIFHKCEF VGEMVVVQQA QRSLCLESYD RIEQTLKHCI DATA SEQUENCE NAKMLPENLL TRRAAILMRS FISGLMENWL FAPQSFDLKK EARAYVTILL DATA SEQUENCE EMYQLCPTLR A 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.557 177.584 -0.045 0.000 1.274 0 A CA 0.000 52.017 52.037 -0.032 0.000 0.836 0 A CB 0.000 18.983 19.000 -0.027 0.000 0.831 1 M N 1.012 120.587 119.600 -0.043 0.000 2.175 1 M HA 0.070 4.547 4.480 -0.004 0.000 0.264 1 M C 2.384 178.651 176.300 -0.055 0.000 1.063 1 M CA 1.864 57.132 55.300 -0.053 0.000 1.119 1 M CB -1.528 31.047 32.600 -0.041 0.000 1.377 1 M HN 0.682 nan 8.290 nan 0.000 0.415 2 A N 0.234 123.029 122.820 -0.042 0.000 1.883 2 A HA -0.214 4.103 4.320 -0.004 0.000 0.217 2 A C 2.413 179.969 177.584 -0.046 0.000 1.186 2 A CA 2.048 54.061 52.037 -0.039 0.000 0.624 2 A CB -0.772 18.212 19.000 -0.027 0.000 0.822 2 A HN 0.480 nan 8.150 nan 0.000 0.444 3 R N -0.317 120.155 120.500 -0.046 0.000 2.092 3 R HA -0.129 4.208 4.340 -0.004 0.000 0.231 3 R C 2.288 178.543 176.300 -0.075 0.000 1.119 3 R CA 1.759 57.831 56.100 -0.047 0.000 0.970 3 R CB -0.246 30.032 30.300 -0.038 0.000 0.864 3 R HN 0.570 nan 8.270 nan 0.000 0.440 4 K N -0.420 119.921 120.400 -0.100 0.000 2.026 4 K HA -0.114 4.204 4.320 -0.004 0.000 0.208 4 K C 1.719 178.201 176.600 -0.198 0.000 1.048 4 K CA 2.025 58.211 56.287 -0.168 0.000 0.929 4 K CB -0.067 32.330 32.500 -0.173 0.000 0.713 4 K HN 0.148 nan 8.250 nan 0.000 0.439 5 T N 0.983 115.455 114.554 -0.137 0.000 2.720 5 T HA -0.168 4.180 4.350 -0.004 0.000 0.268 5 T C 1.735 176.382 174.700 -0.088 0.000 1.037 5 T CA 1.767 63.798 62.100 -0.115 0.000 1.144 5 T CB -0.160 68.667 68.868 -0.068 0.000 0.864 5 T HN 0.193 nan 8.240 nan 0.000 0.444 6 K N 1.237 121.599 120.400 -0.063 0.000 2.025 6 K HA -0.003 4.314 4.320 -0.004 0.000 0.207 6 K C 2.422 179.015 176.600 -0.012 0.000 1.049 6 K CA 1.307 57.577 56.287 -0.029 0.000 0.933 6 K CB -0.353 32.135 32.500 -0.020 0.000 0.714 6 K HN 0.364 nan 8.250 nan 0.000 0.438 7 Q N -0.007 119.769 119.800 -0.041 0.000 2.112 7 Q HA -0.220 4.118 4.340 -0.004 0.000 0.206 7 Q C 1.873 177.906 176.000 0.056 0.000 0.987 7 Q CA 1.915 57.715 55.803 -0.005 0.000 0.858 7 Q CB -0.093 28.596 28.738 -0.082 0.000 0.905 7 Q HN 0.479 nan 8.270 nan 0.000 0.420 8 Q N -0.467 119.228 119.800 -0.176 0.000 2.403 8 Q HA 0.208 4.546 4.340 -0.004 0.000 0.203 8 Q C 0.045 176.112 176.000 0.111 0.000 0.932 8 Q CA -0.206 55.399 55.803 -0.330 0.000 0.945 8 Q CB 0.459 28.652 28.738 -0.907 0.000 1.045 8 Q HN 0.213 nan 8.270 nan 0.000 0.511 9 A N 0.750 123.643 122.820 0.121 0.000 2.425 9 A HA 0.011 4.328 4.320 -0.004 0.000 0.242 9 A C 0.966 178.667 177.584 0.195 0.000 1.077 9 A CA -0.310 51.805 52.037 0.129 0.000 0.781 9 A CB 0.280 19.321 19.000 0.068 0.000 1.020 9 A HN 0.311 nan 8.150 nan 0.000 0.494 10 L N 0.735 122.045 121.223 0.146 0.000 2.079 10 L HA -0.131 4.207 4.340 -0.004 0.000 0.210 10 L C 2.052 178.980 176.870 0.097 0.000 1.081 10 L CA 2.497 57.415 54.840 0.130 0.000 0.752 10 L CB -0.973 41.143 42.059 0.094 0.000 0.896 10 L HN 0.842 nan 8.230 nan 0.000 0.433 11 E N -1.193 119.053 120.200 0.076 0.000 2.106 11 E HA -0.137 4.210 4.350 -0.004 0.000 0.192 11 E C 2.036 178.677 176.600 0.068 0.000 0.984 11 E CA 1.699 58.133 56.400 0.058 0.000 0.806 11 E CB -0.737 28.982 29.700 0.032 0.000 0.750 11 E HN 0.447 nan 8.360 nan 0.000 0.458 12 T N 0.622 115.217 114.554 0.068 0.000 2.708 12 T HA -0.158 4.189 4.350 -0.004 0.000 0.266 12 T C 1.838 176.530 174.700 -0.013 0.000 1.037 12 T CA 1.371 63.509 62.100 0.063 0.000 1.146 12 T CB -0.182 68.736 68.868 0.084 0.000 0.865 12 T HN 0.104 nan 8.240 nan 0.000 0.435 13 R N 0.803 121.246 120.500 -0.096 0.000 2.096 13 R HA -0.162 4.175 4.340 -0.004 0.000 0.240 13 R C 2.620 178.941 176.300 0.034 0.000 1.139 13 R CA 1.736 57.733 56.100 -0.172 0.000 0.952 13 R CB -0.246 30.037 30.300 -0.029 0.000 0.854 13 R HN 0.453 nan 8.270 nan 0.000 0.436 14 Q N -0.832 119.011 119.800 0.072 0.000 2.084 14 Q HA -0.248 4.089 4.340 -0.004 0.000 0.202 14 Q C 1.923 177.980 176.000 0.094 0.000 0.978 14 Q CA 1.971 57.826 55.803 0.087 0.000 0.844 14 Q CB -0.118 28.671 28.738 0.084 0.000 0.898 14 Q HN 0.483 nan 8.270 nan 0.000 0.426 15 H N 0.319 119.387 119.070 -0.002 0.000 2.353 15 H HA -0.081 4.473 4.556 -0.002 0.000 0.300 15 H C 1.806 177.118 175.328 -0.027 0.000 1.090 15 H CA 1.981 58.021 56.048 -0.013 0.000 1.327 15 H CB -0.228 29.527 29.762 -0.012 0.000 1.383 15 H HN 0.260 nan 8.280 nan 0.000 0.508 16 I N -0.186 120.339 120.570 -0.075 0.000 2.163 16 I HA -0.298 3.870 4.170 -0.004 0.000 0.243 16 I C 2.314 178.327 176.117 -0.174 0.000 1.085 16 I CA 1.215 62.434 61.300 -0.135 0.000 1.347 16 I CB -0.298 37.707 38.000 0.009 0.000 1.044 16 I HN 0.255 nan 8.210 nan 0.000 0.408 17 L N 0.081 121.255 121.223 -0.080 0.000 2.046 17 L HA -0.245 4.092 4.340 -0.004 0.000 0.208 17 L C 2.211 179.011 176.870 -0.117 0.000 1.077 17 L CA 1.329 56.111 54.840 -0.097 0.000 0.747 17 L CB -0.680 41.385 42.059 0.009 0.000 0.896 17 L HN 0.281 nan 8.230 nan 0.000 0.432 18 D N -0.446 119.897 120.400 -0.095 0.000 2.117 18 D HA -0.132 4.506 4.640 -0.004 0.000 0.198 18 D C 2.336 178.540 176.300 -0.161 0.000 0.982 18 D CA 1.095 55.045 54.000 -0.084 0.000 0.828 18 D CB -0.059 40.730 40.800 -0.018 0.000 0.967 18 D HN 0.102 nan 8.370 nan 0.000 0.464 19 V N 1.616 121.362 119.914 -0.280 0.000 2.343 19 V HA -0.226 3.891 4.120 -0.004 0.000 0.247 19 V C 2.574 178.475 176.094 -0.322 0.000 1.051 19 V CA 1.680 63.796 62.300 -0.307 0.000 1.036 19 V CB -0.752 30.816 31.823 -0.425 0.000 0.654 19 V HN 0.157 nan 8.190 nan 0.000 0.451 20 A N -0.108 122.470 122.820 -0.404 0.000 1.883 20 A HA -0.216 4.102 4.320 -0.004 0.000 0.217 20 A C 2.231 179.434 177.584 -0.634 0.000 1.186 20 A CA 2.035 53.656 52.037 -0.693 0.000 0.624 20 A CB -0.616 17.932 19.000 -0.752 0.000 0.822 20 A HN 0.497 nan 8.150 nan 0.000 0.444 21 L N -1.228 119.843 121.223 -0.255 0.000 2.012 21 L HA -0.259 4.079 4.340 -0.004 0.000 0.210 21 L C 2.914 179.758 176.870 -0.044 0.000 1.073 21 L CA 1.901 56.720 54.840 -0.035 0.000 0.748 21 L CB -0.463 41.611 42.059 0.026 0.000 0.891 21 L HN 0.361 nan 8.230 nan 0.000 0.431 22 R N -0.358 120.085 120.500 -0.095 0.000 2.083 22 R HA -0.158 4.180 4.340 -0.004 0.000 0.237 22 R C 2.304 178.561 176.300 -0.073 0.000 1.137 22 R CA 1.296 57.356 56.100 -0.067 0.000 0.951 22 R CB -0.413 29.843 30.300 -0.072 0.000 0.851 22 R HN 0.291 nan 8.270 nan 0.000 0.434 23 L N -0.499 120.635 121.223 -0.149 0.000 2.027 23 L HA -0.153 4.185 4.340 -0.004 0.000 0.206 23 L C 2.073 178.943 176.870 -0.000 0.000 1.074 23 L CA 1.057 55.826 54.840 -0.118 0.000 0.745 23 L CB -0.273 41.658 42.059 -0.214 0.000 0.898 23 L HN 0.135 nan 8.230 nan 0.000 0.433 24 F N -0.527 119.361 119.950 -0.103 0.000 2.126 24 F HA -0.232 4.294 4.527 -0.002 0.000 0.299 24 F C 3.001 178.726 175.800 -0.125 0.000 1.096 24 F CA 1.439 59.352 58.000 -0.145 0.000 1.255 24 F CB -1.319 37.555 39.000 -0.210 0.000 0.997 24 F HN 0.045 nan 8.300 nan 0.000 0.479 25 S N -0.924 114.841 115.700 0.108 0.000 2.428 25 S HA -0.150 4.317 4.470 -0.004 0.000 0.230 25 S C 1.887 176.496 174.600 0.016 0.000 1.014 25 S CA 1.066 59.293 58.200 0.045 0.000 0.957 25 S CB -0.109 63.116 63.200 0.042 0.000 0.784 25 S HN 0.498 nan 8.310 nan 0.000 0.499 26 Q N -0.052 119.755 119.800 0.011 0.000 2.123 26 Q HA 0.017 4.355 4.340 -0.004 0.000 0.196 26 Q C 1.986 177.980 176.000 -0.009 0.000 0.958 26 Q CA 1.137 56.935 55.803 -0.009 0.000 0.841 26 Q CB 0.018 28.747 28.738 -0.016 0.000 0.915 26 Q HN 0.797 nan 8.270 nan 0.000 0.455 27 Q N -0.988 118.815 119.800 0.005 0.000 2.189 27 Q HA 0.357 4.695 4.340 -0.004 0.000 0.223 27 Q C 0.178 176.173 176.000 -0.008 0.000 0.828 27 Q CA 0.111 55.913 55.803 -0.002 0.000 0.967 27 Q CB 1.341 30.081 28.738 0.002 0.000 1.139 27 Q HN 0.138 nan 8.270 nan 0.000 0.497 28 G N 0.379 109.172 108.800 -0.012 0.000 2.705 28 G HA2 -0.219 3.739 3.960 -0.004 0.000 0.686 28 G HA3 -0.219 3.739 3.960 -0.004 0.000 0.686 28 G C 0.212 175.043 174.900 -0.116 0.000 1.285 28 G CA -0.396 44.653 45.100 -0.085 0.000 0.800 28 G HN 0.059 nan 8.290 nan 0.000 0.611 29 V N 1.137 120.837 119.914 -0.356 0.000 2.358 29 V HA -0.168 3.950 4.120 -0.004 0.000 0.246 29 V C 2.956 178.888 176.094 -0.270 0.000 1.047 29 V CA 2.938 64.888 62.300 -0.584 0.000 1.035 29 V CB -0.693 30.521 31.823 -1.015 0.000 0.658 29 V HN 0.857 nan 8.190 nan 0.000 0.452 30 S N 0.427 116.005 115.700 -0.204 0.000 2.368 30 S HA -0.155 4.312 4.470 -0.004 0.000 0.225 30 S C 2.071 176.638 174.600 -0.055 0.000 1.030 30 S CA 1.489 59.617 58.200 -0.121 0.000 0.999 30 S CB -0.432 62.707 63.200 -0.102 0.000 0.844 30 S HN 0.652 nan 8.310 nan 0.000 0.459 31 A N 0.575 123.372 122.820 -0.038 0.000 2.206 31 A HA 0.146 4.463 4.320 -0.004 0.000 0.211 31 A C 0.912 178.510 177.584 0.025 0.000 1.158 31 A CA 0.514 52.548 52.037 -0.006 0.000 0.761 31 A CB -0.168 18.827 19.000 -0.008 0.000 0.801 31 A HN 0.364 nan 8.150 nan 0.000 0.473 32 T N 1.542 116.130 114.554 0.058 0.000 2.749 32 T HA 0.451 4.798 4.350 -0.004 0.000 0.287 32 T C 0.238 175.007 174.700 0.117 0.000 0.970 32 T CA 0.023 62.190 62.100 0.112 0.000 0.980 32 T CB 1.137 70.167 68.868 0.271 0.000 0.924 32 T HN 0.414 nan 8.240 nan 0.000 0.456 33 S N 3.387 119.131 115.700 0.073 0.000 2.654 33 S HA 0.480 4.948 4.470 -0.004 0.000 0.283 33 S C 1.483 176.110 174.600 0.044 0.000 1.180 33 S CA -1.058 57.187 58.200 0.075 0.000 1.021 33 S CB 0.761 64.008 63.200 0.078 0.000 1.018 33 S HN 0.578 nan 8.310 nan 0.000 0.532 34 L N 1.003 122.247 121.223 0.035 0.000 2.043 34 L HA -0.185 4.152 4.340 -0.004 0.000 0.212 34 L C 3.024 179.900 176.870 0.009 0.000 1.075 34 L CA 1.845 56.653 54.840 -0.054 0.000 0.752 34 L CB -1.090 40.803 42.059 -0.275 0.000 0.891 34 L HN 0.970 nan 8.230 nan 0.000 0.432 35 A N -0.317 122.570 122.820 0.112 0.000 1.908 35 A HA -0.279 4.038 4.320 -0.004 0.000 0.218 35 A C 2.267 179.884 177.584 0.056 0.000 1.181 35 A CA 1.992 54.103 52.037 0.124 0.000 0.627 35 A CB -0.531 18.554 19.000 0.142 0.000 0.818 35 A HN 0.511 nan 8.150 nan 0.000 0.445 36 E N -0.292 119.925 120.200 0.029 0.000 2.106 36 E HA -0.151 4.196 4.350 -0.004 0.000 0.192 36 E C 1.848 178.424 176.600 -0.040 0.000 0.984 36 E CA 1.108 57.508 56.400 -0.001 0.000 0.806 36 E CB -0.217 29.480 29.700 -0.004 0.000 0.750 36 E HN 0.670 nan 8.360 nan 0.000 0.458 37 I N 1.071 121.596 120.570 -0.075 0.000 2.226 37 I HA -0.275 3.893 4.170 -0.004 0.000 0.245 37 I C 2.590 178.655 176.117 -0.087 0.000 1.100 37 I CA 1.126 62.341 61.300 -0.142 0.000 1.374 37 I CB -0.332 37.532 38.000 -0.227 0.000 1.057 37 I HN 0.181 nan 8.210 nan 0.000 0.413 38 A N 0.967 123.771 122.820 -0.027 0.000 1.877 38 A HA -0.262 4.056 4.320 -0.004 0.000 0.216 38 A C 2.054 179.652 177.584 0.023 0.000 1.186 38 A CA 2.364 54.413 52.037 0.021 0.000 0.620 38 A CB -1.159 17.887 19.000 0.077 0.000 0.822 38 A HN 0.507 nan 8.150 nan 0.000 0.443 39 N N 0.069 118.781 118.700 0.021 0.000 2.104 39 N HA -0.115 4.622 4.740 -0.004 0.000 0.190 39 N C 1.905 177.420 175.510 0.008 0.000 1.024 39 N CA 1.180 54.243 53.050 0.022 0.000 0.853 39 N CB -0.265 38.233 38.487 0.019 0.000 1.008 39 N HN 0.509 nan 8.380 nan 0.000 0.424 40 A N 0.785 123.593 122.820 -0.021 0.000 1.969 40 A HA 0.106 4.424 4.320 -0.004 0.000 0.218 40 A C 2.132 179.698 177.584 -0.029 0.000 1.169 40 A CA 1.440 53.456 52.037 -0.036 0.000 0.635 40 A CB -0.453 18.500 19.000 -0.078 0.000 0.810 40 A HN 0.352 nan 8.150 nan 0.000 0.445 41 A N -1.571 121.220 122.820 -0.048 0.000 2.208 41 A HA 0.411 4.729 4.320 -0.004 0.000 0.209 41 A C 1.724 179.402 177.584 0.158 0.000 1.161 41 A CA 1.107 53.125 52.037 -0.032 0.000 0.782 41 A CB -0.951 17.982 19.000 -0.111 0.000 0.816 41 A HN 1.846 nan 8.150 nan 0.000 0.477 42 G N -0.709 108.149 108.800 0.096 0.000 2.221 42 G HA2 -0.077 3.881 3.960 -0.004 0.000 0.265 42 G HA3 -0.077 3.881 3.960 -0.004 0.000 0.265 42 G C 0.267 175.215 174.900 0.081 0.000 1.041 42 G CA 0.826 45.977 45.100 0.085 0.000 0.807 42 G HN 1.832 nan 8.290 nan 0.000 0.502 43 V N -3.050 116.913 119.914 0.082 0.000 3.046 43 V HA 0.972 5.090 4.120 -0.004 0.000 0.316 43 V C 0.637 176.782 176.094 0.086 0.000 1.104 43 V CA -0.006 62.346 62.300 0.087 0.000 1.006 43 V CB 1.673 33.562 31.823 0.110 0.000 1.058 43 V HN 1.208 nan 8.190 nan 0.000 0.440 44 T N -0.522 114.088 114.554 0.092 0.000 2.828 44 T HA 0.328 4.675 4.350 -0.004 0.000 0.290 44 T C 1.006 175.792 174.700 0.143 0.000 1.019 44 T CA 0.439 62.597 62.100 0.097 0.000 1.031 44 T CB 1.034 69.949 68.868 0.078 0.000 1.001 44 T HN 1.011 nan 8.240 nan 0.000 0.531 45 R N 0.909 121.501 120.500 0.153 0.000 2.091 45 R HA -0.046 4.292 4.340 -0.004 0.000 0.238 45 R C 2.523 179.007 176.300 0.307 0.000 1.136 45 R CA 1.860 58.107 56.100 0.244 0.000 0.959 45 R CB -1.225 29.200 30.300 0.208 0.000 0.856 45 R HN 0.884 nan 8.270 nan 0.000 0.437 46 G N -0.025 108.893 108.800 0.198 0.000 2.440 46 G HA2 -0.308 3.650 3.960 -0.004 0.000 0.218 46 G HA3 -0.308 3.650 3.960 -0.004 0.000 0.218 46 G C 1.540 176.587 174.900 0.245 0.000 1.154 46 G CA 0.836 46.053 45.100 0.195 0.000 0.767 46 G HN 0.505 nan 8.290 nan 0.000 0.552 47 A N 0.591 123.533 122.820 0.204 0.000 1.883 47 A HA 0.010 4.327 4.320 -0.004 0.000 0.217 47 A C 2.400 180.228 177.584 0.406 0.000 1.186 47 A CA 1.465 53.650 52.037 0.246 0.000 0.624 47 A CB -0.437 18.679 19.000 0.193 0.000 0.822 47 A HN 0.407 nan 8.150 nan 0.000 0.444 48 I N -2.153 118.617 120.570 0.333 0.000 2.315 48 I HA -0.231 3.937 4.170 -0.004 0.000 0.248 48 I C 2.040 178.304 176.117 0.245 0.000 1.117 48 I CA 1.344 62.825 61.300 0.301 0.000 1.404 48 I CB -0.022 38.065 38.000 0.145 0.000 1.071 48 I HN 0.456 nan 8.210 nan 0.000 0.419 49 Y N -1.448 119.009 120.300 0.261 0.000 2.519 49 Y HA -0.188 4.359 4.550 -0.005 0.000 0.287 49 Y C 1.931 177.941 175.900 0.183 0.000 1.128 49 Y CA 1.107 59.330 58.100 0.206 0.000 1.282 49 Y CB -0.347 38.204 38.460 0.152 0.000 1.027 49 Y HN 0.348 nan 8.280 nan 0.000 0.551 50 W N 0.047 121.422 121.300 0.125 0.000 2.407 50 W HA -0.177 4.484 4.660 0.002 0.000 0.305 50 W C 2.335 178.750 176.519 -0.173 0.000 1.196 50 W CA 1.951 59.273 57.345 -0.037 0.000 1.311 50 W CB -0.418 28.974 29.460 -0.113 0.000 1.135 50 W HN 0.048 nan 8.180 nan 0.000 0.514 51 H N -1.458 117.639 119.070 0.045 0.000 2.387 51 H HA -0.018 4.534 4.556 -0.006 0.000 0.299 51 H C -0.320 174.429 175.328 -0.965 0.000 1.090 51 H CA 1.409 57.138 56.048 -0.532 0.000 1.332 51 H CB -0.304 29.144 29.762 -0.524 0.000 1.386 51 H HN -0.035 nan 8.280 nan 0.000 0.516 52 F N -0.625 119.359 119.950 0.057 0.000 2.591 52 F HA 0.248 4.772 4.527 -0.005 0.000 0.309 52 F C 1.156 176.950 175.800 -0.009 0.000 1.098 52 F CA -0.961 57.038 58.000 -0.001 0.000 0.937 52 F CB 1.883 40.880 39.000 -0.006 0.000 1.250 52 F HN -0.327 nan 8.300 nan 0.000 0.447 53 K N 1.116 121.636 120.400 0.200 0.000 2.103 53 K HA -0.038 4.280 4.320 -0.004 0.000 0.204 53 K C -0.229 176.477 176.600 0.177 0.000 1.052 53 K CA 1.412 57.795 56.287 0.159 0.000 0.945 53 K CB 0.117 32.684 32.500 0.112 0.000 0.722 53 K HN 0.877 nan 8.250 nan 0.000 0.443 54 N N -1.980 116.809 118.700 0.149 0.000 3.227 54 N HA -0.056 4.682 4.740 -0.004 0.000 0.241 54 N C -0.398 175.154 175.510 0.070 0.000 1.480 54 N CA -0.771 52.342 53.050 0.104 0.000 0.886 54 N CB 0.624 39.179 38.487 0.114 0.000 1.406 54 N HN -0.091 nan 8.380 nan 0.000 0.514 55 K N -0.887 119.551 120.400 0.062 0.000 2.217 55 K HA 0.135 4.453 4.320 -0.004 0.000 0.202 55 K C 0.729 177.394 176.600 0.109 0.000 1.051 55 K CA 1.255 57.595 56.287 0.088 0.000 0.952 55 K CB -0.203 32.384 32.500 0.145 0.000 0.736 55 K HN 0.337 nan 8.250 nan 0.000 0.453 56 S N 1.620 117.372 115.700 0.088 0.000 2.383 56 S HA -0.163 4.305 4.470 -0.004 0.000 0.227 56 S C 1.601 176.297 174.600 0.161 0.000 1.026 56 S CA 1.469 59.745 58.200 0.126 0.000 0.981 56 S CB -0.343 62.915 63.200 0.098 0.000 0.818 56 S HN 0.461 nan 8.310 nan 0.000 0.472 57 D N 1.057 121.533 120.400 0.127 0.000 2.149 57 D HA -0.041 4.596 4.640 -0.004 0.000 0.201 57 D C 2.020 178.394 176.300 0.123 0.000 0.972 57 D CA 0.580 54.660 54.000 0.134 0.000 0.835 57 D CB -0.026 40.867 40.800 0.156 0.000 0.966 57 D HN 0.311 nan 8.370 nan 0.000 0.476 58 L N -0.053 121.171 121.223 0.002 0.000 2.017 58 L HA -0.185 4.153 4.340 -0.004 0.000 0.208 58 L C 2.417 179.290 176.870 0.006 0.000 1.073 58 L CA 1.232 55.879 54.840 -0.322 0.000 0.745 58 L CB -0.438 41.230 42.059 -0.653 0.000 0.894 58 L HN -0.022 nan 8.230 nan 0.000 0.432 59 F N -0.132 119.838 119.950 0.033 0.000 2.171 59 F HA -0.197 4.328 4.527 -0.005 0.000 0.300 59 F C 2.636 178.546 175.800 0.183 0.000 1.090 59 F CA 1.629 59.705 58.000 0.127 0.000 1.293 59 F CB -0.529 38.504 39.000 0.054 0.000 1.013 59 F HN 0.043 nan 8.300 nan 0.000 0.486 60 S N -0.183 115.562 115.700 0.074 0.000 2.370 60 S HA -0.273 4.195 4.470 -0.004 0.000 0.226 60 S C 2.051 176.646 174.600 -0.008 0.000 1.033 60 S CA 1.524 59.730 58.200 0.009 0.000 1.011 60 S CB -0.438 62.784 63.200 0.036 0.000 0.852 60 S HN 0.604 nan 8.310 nan 0.000 0.457 61 E N 0.452 120.675 120.200 0.039 0.000 2.058 61 E HA -0.164 4.183 4.350 -0.004 0.000 0.194 61 E C 1.897 178.521 176.600 0.040 0.000 0.997 61 E CA 1.421 57.861 56.400 0.067 0.000 0.801 61 E CB -0.207 29.590 29.700 0.163 0.000 0.746 61 E HN 0.542 nan 8.360 nan 0.000 0.450 62 I N -0.057 120.514 120.570 0.000 0.000 2.179 62 I HA -0.259 3.908 4.170 -0.004 0.000 0.242 62 I C 2.312 178.428 176.117 -0.002 0.000 1.088 62 I CA 0.971 62.264 61.300 -0.012 0.000 1.357 62 I CB -0.458 37.522 38.000 -0.034 0.000 1.051 62 I HN 0.407 nan 8.210 nan 0.000 0.409 63 W N 2.276 123.372 121.300 -0.340 0.000 2.358 63 W HA -0.165 4.492 4.660 -0.004 0.000 0.303 63 W C 2.408 178.826 176.519 -0.167 0.000 1.208 63 W CA 1.591 58.744 57.345 -0.320 0.000 1.274 63 W CB -0.437 28.735 29.460 -0.480 0.000 1.138 63 W HN 0.202 nan 8.180 nan 0.000 0.515 64 E N -0.088 120.152 120.200 0.066 0.000 2.106 64 E HA -0.188 4.159 4.350 -0.004 0.000 0.192 64 E C 2.308 178.928 176.600 0.034 0.000 0.984 64 E CA 1.318 57.715 56.400 -0.005 0.000 0.806 64 E CB -0.606 29.064 29.700 -0.050 0.000 0.750 64 E HN 0.239 nan 8.360 nan 0.000 0.458 65 L N 0.583 121.835 121.223 0.048 0.000 2.083 65 L HA -0.187 4.150 4.340 -0.004 0.000 0.209 65 L C 2.639 179.545 176.870 0.061 0.000 1.083 65 L CA 0.750 55.621 54.840 0.051 0.000 0.752 65 L CB -0.331 41.760 42.059 0.054 0.000 0.899 65 L HN 0.111 nan 8.230 nan 0.000 0.433 66 S N -0.273 115.474 115.700 0.078 0.000 2.368 66 S HA -0.197 4.271 4.470 -0.004 0.000 0.224 66 S C 1.844 176.502 174.600 0.098 0.000 1.029 66 S CA 1.421 59.674 58.200 0.088 0.000 0.988 66 S CB -0.055 63.198 63.200 0.088 0.000 0.838 66 S HN 0.443 nan 8.310 nan 0.000 0.462 67 E N 0.489 120.753 120.200 0.106 0.000 2.077 67 E HA -0.077 4.271 4.350 -0.004 0.000 0.193 67 E C 2.253 178.883 176.600 0.050 0.000 0.989 67 E CA 1.417 57.864 56.400 0.077 0.000 0.800 67 E CB -0.158 29.568 29.700 0.044 0.000 0.746 67 E HN 0.414 nan 8.360 nan 0.000 0.452 68 S N 0.779 116.503 115.700 0.040 0.000 2.402 68 S HA -0.094 4.374 4.470 -0.004 0.000 0.229 68 S C 1.658 176.281 174.600 0.037 0.000 1.021 68 S CA 0.464 58.683 58.200 0.031 0.000 0.974 68 S CB -0.152 63.063 63.200 0.024 0.000 0.800 68 S HN 0.236 nan 8.310 nan 0.000 0.484 69 N N 1.351 120.081 118.700 0.050 0.000 2.166 69 N HA -0.010 4.728 4.740 -0.004 0.000 0.186 69 N C 1.471 177.013 175.510 0.052 0.000 1.019 69 N CA 0.857 53.938 53.050 0.051 0.000 0.856 69 N CB -0.292 38.237 38.487 0.070 0.000 0.993 69 N HN 0.219 nan 8.380 nan 0.000 0.426 70 I N 0.756 121.369 120.570 0.071 0.000 2.226 70 I HA -0.106 4.062 4.170 -0.004 0.000 0.245 70 I C 2.342 178.498 176.117 0.065 0.000 1.100 70 I CA 0.910 62.260 61.300 0.083 0.000 1.374 70 I CB -1.149 36.911 38.000 0.100 0.000 1.057 70 I HN 0.095 nan 8.210 nan 0.000 0.413 71 G N -0.103 108.726 108.800 0.050 0.000 2.418 71 G HA2 -0.204 3.753 3.960 -0.004 0.000 0.217 71 G HA3 -0.204 3.753 3.960 -0.004 0.000 0.217 71 G C 1.564 176.486 174.900 0.036 0.000 1.158 71 G CA 0.501 45.625 45.100 0.041 0.000 0.771 71 G HN 0.335 nan 8.290 nan 0.000 0.545 72 E N 0.404 120.618 120.200 0.024 0.000 2.072 72 E HA -0.007 4.340 4.350 -0.004 0.000 0.191 72 E C 2.686 179.279 176.600 -0.011 0.000 0.985 72 E CA 0.320 56.723 56.400 0.006 0.000 0.801 72 E CB -0.327 29.372 29.700 -0.001 0.000 0.750 72 E HN 0.392 nan 8.360 nan 0.000 0.452 73 L N 0.922 122.136 121.223 -0.014 0.000 2.083 73 L HA -0.179 4.158 4.340 -0.004 0.000 0.209 73 L C 2.293 179.203 176.870 0.067 0.000 1.083 73 L CA 1.210 56.020 54.840 -0.050 0.000 0.752 73 L CB -0.451 41.570 42.059 -0.062 0.000 0.899 73 L HN 0.164 nan 8.230 nan 0.000 0.433 74 E N 0.441 120.714 120.200 0.122 0.000 2.058 74 E HA -0.243 4.104 4.350 -0.004 0.000 0.194 74 E C 2.223 178.903 176.600 0.133 0.000 0.997 74 E CA 1.286 57.785 56.400 0.166 0.000 0.801 74 E CB -0.150 29.618 29.700 0.113 0.000 0.746 74 E HN 0.475 nan 8.360 nan 0.000 0.450 75 I N 1.314 121.927 120.570 0.071 0.000 2.208 75 I HA -0.291 3.876 4.170 -0.004 0.000 0.245 75 I C 2.280 178.416 176.117 0.031 0.000 1.097 75 I CA 1.355 62.684 61.300 0.049 0.000 1.363 75 I CB -0.303 37.712 38.000 0.025 0.000 1.051 75 I HN 0.135 nan 8.210 nan 0.000 0.413 76 E N -0.088 120.103 120.200 -0.016 0.000 2.047 76 E HA -0.213 4.135 4.350 -0.004 0.000 0.191 76 E C 2.191 178.752 176.600 -0.064 0.000 0.987 76 E CA 1.267 57.613 56.400 -0.091 0.000 0.799 76 E CB -0.159 29.420 29.700 -0.202 0.000 0.752 76 E HN 0.422 nan 8.360 nan 0.000 0.449 77 Y N 1.604 121.942 120.300 0.064 0.000 2.274 77 Y HA -0.201 4.347 4.550 -0.004 0.000 0.290 77 Y C 2.340 178.355 175.900 0.192 0.000 1.145 77 Y CA 1.251 59.446 58.100 0.157 0.000 1.203 77 Y CB -0.240 38.330 38.460 0.184 0.000 0.984 77 Y HN 0.078 nan 8.280 nan 0.000 0.533 78 Q N -0.851 119.110 119.800 0.269 0.000 2.084 78 Q HA -0.190 4.148 4.340 -0.004 0.000 0.202 78 Q C 2.511 178.592 176.000 0.135 0.000 0.978 78 Q CA 1.510 57.430 55.803 0.194 0.000 0.844 78 Q CB -0.342 28.477 28.738 0.135 0.000 0.898 78 Q HN 0.501 nan 8.270 nan 0.000 0.426 79 A N 0.848 123.715 122.820 0.078 0.000 2.014 79 A HA -0.144 4.174 4.320 -0.004 0.000 0.218 79 A C 1.810 179.392 177.584 -0.004 0.000 1.163 79 A CA 1.080 53.133 52.037 0.026 0.000 0.652 79 A CB -0.113 18.885 19.000 -0.003 0.000 0.808 79 A HN 0.147 nan 8.150 nan 0.000 0.449 80 K N -1.469 118.923 120.400 -0.013 0.000 2.031 80 K HA -0.001 4.317 4.320 -0.004 0.000 0.205 80 K C -0.450 176.007 176.600 -0.237 0.000 1.049 80 K CA 1.017 57.207 56.287 -0.162 0.000 0.939 80 K CB -0.074 32.285 32.500 -0.235 0.000 0.717 80 K HN 0.471 nan 8.250 nan 0.000 0.438 81 F N 0.914 120.917 119.950 0.089 0.000 2.532 81 F HA 0.225 4.750 4.527 -0.004 0.000 0.313 81 F C -1.889 173.942 175.800 0.051 0.000 1.301 81 F CA -2.012 56.030 58.000 0.069 0.000 1.154 81 F CB 1.231 40.277 39.000 0.077 0.000 1.335 81 F HN -0.043 nan 8.300 nan 0.000 0.542 82 P HA -0.102 nan 4.420 nan 0.000 0.233 82 P C 0.543 177.896 177.300 0.088 0.000 1.167 82 P CA 1.076 64.239 63.100 0.105 0.000 0.770 82 P CB 0.191 31.924 31.700 0.055 0.000 0.837 83 D N -1.486 118.978 120.400 0.106 0.000 2.340 83 D HA 0.036 4.674 4.640 -0.004 0.000 0.217 83 D C -0.081 176.272 176.300 0.088 0.000 1.081 83 D CA 0.041 54.089 54.000 0.079 0.000 0.842 83 D CB -0.344 40.496 40.800 0.068 0.000 0.934 83 D HN -0.002 nan 8.370 nan 0.000 0.511 84 D N 0.591 121.063 120.400 0.120 0.000 2.586 84 D HA 0.137 4.775 4.640 -0.004 0.000 0.254 84 D C -1.980 174.335 176.300 0.024 0.000 1.248 84 D CA -1.600 52.442 54.000 0.071 0.000 0.843 84 D CB 1.640 42.490 40.800 0.085 0.000 1.332 84 D HN -0.169 nan 8.370 nan 0.000 0.523 85 P HA -0.100 nan 4.420 nan 0.000 0.221 85 P C 1.609 178.896 177.300 -0.022 0.000 1.150 85 P CA 0.094 63.218 63.100 0.041 0.000 0.800 85 P CB 0.760 32.517 31.700 0.095 0.000 0.787 86 L N 0.100 121.297 121.223 -0.044 0.000 2.141 86 L HA -0.019 4.318 4.340 -0.004 0.000 0.209 86 L C 2.315 179.087 176.870 -0.164 0.000 1.094 86 L CA 1.826 56.625 54.840 -0.068 0.000 0.763 86 L CB -1.294 40.742 42.059 -0.039 0.000 0.908 86 L HN -0.156 nan 8.230 nan 0.000 0.437 87 S N -1.370 114.166 115.700 -0.273 0.000 2.387 87 S HA -0.115 4.353 4.470 -0.004 0.000 0.226 87 S C 1.978 176.170 174.600 -0.679 0.000 1.026 87 S CA 1.156 59.015 58.200 -0.569 0.000 0.972 87 S CB -0.278 62.371 63.200 -0.918 0.000 0.814 87 S HN 0.312 nan 8.310 nan 0.000 0.477 88 V N 2.093 121.747 119.914 -0.434 0.000 2.252 88 V HA -0.191 3.927 4.120 -0.004 0.000 0.249 88 V C 2.296 178.254 176.094 -0.226 0.000 1.056 88 V CA 1.841 64.017 62.300 -0.205 0.000 1.022 88 V CB -0.713 31.136 31.823 0.043 0.000 0.641 88 V HN 0.393 nan 8.190 nan 0.000 0.445 89 L N 0.258 121.395 121.223 -0.144 0.000 2.017 89 L HA -0.161 4.177 4.340 -0.004 0.000 0.208 89 L C 2.572 179.363 176.870 -0.132 0.000 1.073 89 L CA 2.202 56.986 54.840 -0.094 0.000 0.745 89 L CB -0.873 41.162 42.059 -0.041 0.000 0.894 89 L HN 0.235 nan 8.230 nan 0.000 0.432 90 R N -0.670 119.724 120.500 -0.178 0.000 2.094 90 R HA -0.186 4.152 4.340 -0.004 0.000 0.239 90 R C 2.104 178.284 176.300 -0.199 0.000 1.137 90 R CA 1.867 57.867 56.100 -0.167 0.000 0.943 90 R CB -0.195 29.991 30.300 -0.190 0.000 0.850 90 R HN 0.416 nan 8.270 nan 0.000 0.433 91 E N 0.502 120.488 120.200 -0.357 0.000 2.106 91 E HA -0.159 4.188 4.350 -0.004 0.000 0.192 91 E C 2.109 178.485 176.600 -0.373 0.000 0.984 91 E CA 1.040 57.183 56.400 -0.428 0.000 0.806 91 E CB -0.223 29.025 29.700 -0.754 0.000 0.750 91 E HN 0.475 nan 8.360 nan 0.000 0.458 92 I N 0.926 121.270 120.570 -0.376 0.000 2.163 92 I HA -0.294 3.874 4.170 -0.004 0.000 0.243 92 I C 2.445 178.593 176.117 0.051 0.000 1.085 92 I CA 1.046 62.297 61.300 -0.082 0.000 1.347 92 I CB -0.268 37.726 38.000 -0.010 0.000 1.044 92 I HN 0.050 nan 8.210 nan 0.000 0.408 93 L N -0.320 120.909 121.223 0.011 0.000 2.056 93 L HA -0.170 4.168 4.340 -0.004 0.000 0.207 93 L C 2.539 179.455 176.870 0.076 0.000 1.078 93 L CA 0.891 55.767 54.840 0.061 0.000 0.749 93 L CB -0.541 41.546 42.059 0.046 0.000 0.901 93 L HN 0.093 nan 8.230 nan 0.000 0.433 94 V N -0.749 119.191 119.914 0.043 0.000 2.427 94 V HA -0.305 3.813 4.120 -0.004 0.000 0.248 94 V C 2.490 178.627 176.094 0.072 0.000 1.051 94 V CA 1.775 64.104 62.300 0.049 0.000 1.048 94 V CB -0.867 30.967 31.823 0.018 0.000 0.666 94 V HN 0.544 nan 8.190 nan 0.000 0.456 95 H N 0.126 119.215 119.070 0.032 0.000 2.357 95 H HA -0.096 4.458 4.556 -0.004 0.000 0.301 95 H C 2.316 177.683 175.328 0.065 0.000 1.082 95 H CA 2.091 58.182 56.048 0.072 0.000 1.342 95 H CB 0.072 29.918 29.762 0.140 0.000 1.389 95 H HN 0.373 nan 8.280 nan 0.000 0.511 96 I N 0.730 121.386 120.570 0.142 0.000 2.163 96 I HA -0.320 3.848 4.170 -0.004 0.000 0.243 96 I C 2.738 178.861 176.117 0.011 0.000 1.085 96 I CA 0.995 62.349 61.300 0.090 0.000 1.347 96 I CB -0.243 37.842 38.000 0.141 0.000 1.044 96 I HN 0.216 nan 8.210 nan 0.000 0.408 97 L N 0.072 121.312 121.223 0.029 0.000 2.027 97 L HA -0.197 4.141 4.340 -0.004 0.000 0.206 97 L C 2.504 179.316 176.870 -0.097 0.000 1.074 97 L CA 1.508 56.352 54.840 0.007 0.000 0.745 97 L CB -0.627 41.473 42.059 0.069 0.000 0.898 97 L HN 0.265 nan 8.230 nan 0.000 0.433 98 E N 0.206 120.335 120.200 -0.119 0.000 2.106 98 E HA -0.179 4.169 4.350 -0.004 0.000 0.192 98 E C 2.249 178.724 176.600 -0.207 0.000 0.984 98 E CA 1.058 57.355 56.400 -0.171 0.000 0.806 98 E CB -0.129 29.494 29.700 -0.128 0.000 0.750 98 E HN 0.477 nan 8.360 nan 0.000 0.458 99 A N 0.830 123.500 122.820 -0.250 0.000 2.015 99 A HA -0.121 4.196 4.320 -0.004 0.000 0.219 99 A C 2.254 179.772 177.584 -0.110 0.000 1.163 99 A CA 1.354 53.257 52.037 -0.224 0.000 0.646 99 A CB -0.605 18.186 19.000 -0.348 0.000 0.806 99 A HN 0.141 nan 8.150 nan 0.000 0.448 100 T N -0.405 114.095 114.554 -0.090 0.000 2.833 100 T HA -0.103 4.244 4.350 -0.004 0.000 0.269 100 T C 1.791 176.465 174.700 -0.044 0.000 1.054 100 T CA 1.644 63.735 62.100 -0.016 0.000 1.135 100 T CB -0.237 68.649 68.868 0.031 0.000 0.869 100 T HN 0.213 nan 8.240 nan 0.000 0.466 101 V N 1.727 121.490 119.914 -0.252 0.000 2.331 101 V HA -0.077 4.041 4.120 -0.004 0.000 0.242 101 V C 2.920 178.969 176.094 -0.074 0.000 1.034 101 V CA 1.944 64.051 62.300 -0.321 0.000 1.027 101 V CB -0.908 30.540 31.823 -0.625 0.000 0.667 101 V HN 0.658 nan 8.190 nan 0.000 0.457 102 T N -2.319 112.180 114.554 -0.092 0.000 3.044 102 T HA 0.032 4.380 4.350 -0.004 0.000 0.255 102 T C 0.800 175.494 174.700 -0.010 0.000 1.073 102 T CA 0.242 62.316 62.100 -0.043 0.000 1.125 102 T CB 0.080 68.912 68.868 -0.060 0.000 0.908 102 T HN 0.458 nan 8.240 nan 0.000 0.480 103 E N 1.360 121.552 120.200 -0.014 0.000 2.146 103 E HA 0.160 4.508 4.350 -0.004 0.000 0.282 103 E C 0.849 177.468 176.600 0.032 0.000 0.989 103 E CA -0.255 56.151 56.400 0.010 0.000 0.799 103 E CB 1.214 30.916 29.700 0.003 0.000 1.088 103 E HN 0.446 nan 8.360 nan 0.000 0.397 104 E N 4.742 124.965 120.200 0.037 0.000 2.058 104 E HA -0.272 4.076 4.350 -0.004 0.000 0.194 104 E C 1.900 178.527 176.600 0.045 0.000 0.997 104 E CA 1.209 57.636 56.400 0.044 0.000 0.801 104 E CB 0.159 29.882 29.700 0.038 0.000 0.746 104 E HN 0.555 nan 8.360 nan 0.000 0.450 105 R N 0.349 120.873 120.500 0.041 0.000 2.073 105 R HA -0.174 4.163 4.340 -0.004 0.000 0.234 105 R C 2.626 178.948 176.300 0.037 0.000 1.134 105 R CA 1.889 58.013 56.100 0.040 0.000 0.952 105 R CB -0.186 30.139 30.300 0.041 0.000 0.850 105 R HN 0.055 nan 8.270 nan 0.000 0.433 106 R N 0.198 120.720 120.500 0.038 0.000 2.075 106 R HA -0.145 4.193 4.340 -0.004 0.000 0.232 106 R C 2.449 178.776 176.300 0.046 0.000 1.126 106 R CA 1.806 57.926 56.100 0.032 0.000 0.963 106 R CB -0.219 30.100 30.300 0.032 0.000 0.858 106 R HN 0.140 nan 8.270 nan 0.000 0.435 107 R N 0.344 120.886 120.500 0.070 0.000 2.083 107 R HA -0.113 4.224 4.340 -0.004 0.000 0.237 107 R C 2.185 178.550 176.300 0.109 0.000 1.137 107 R CA 1.793 57.966 56.100 0.122 0.000 0.951 107 R CB -0.329 30.057 30.300 0.143 0.000 0.851 107 R HN 0.279 nan 8.270 nan 0.000 0.434 108 L N 0.464 121.735 121.223 0.078 0.000 2.056 108 L HA -0.148 4.190 4.340 -0.004 0.000 0.207 108 L C 2.470 179.378 176.870 0.063 0.000 1.078 108 L CA 0.536 55.420 54.840 0.072 0.000 0.749 108 L CB -0.555 41.541 42.059 0.062 0.000 0.901 108 L HN 0.285 nan 8.230 nan 0.000 0.433 109 L N -0.384 120.862 121.223 0.037 0.000 2.012 109 L HA -0.235 4.102 4.340 -0.004 0.000 0.210 109 L C 2.513 179.303 176.870 -0.133 0.000 1.073 109 L CA 1.945 56.774 54.840 -0.018 0.000 0.748 109 L CB -0.413 41.586 42.059 -0.101 0.000 0.891 109 L HN 0.149 nan 8.230 nan 0.000 0.431 110 M N -0.689 118.843 119.600 -0.114 0.000 2.132 110 M HA -0.147 4.330 4.480 -0.004 0.000 0.263 110 M C 2.261 178.518 176.300 -0.071 0.000 1.065 110 M CA 1.607 56.798 55.300 -0.181 0.000 1.122 110 M CB -1.455 31.172 32.600 0.044 0.000 1.365 110 M HN 0.374 nan 8.290 nan 0.000 0.411 111 E N 0.990 121.239 120.200 0.082 0.000 2.085 111 E HA -0.144 4.204 4.350 -0.004 0.000 0.194 111 E C 1.840 178.466 176.600 0.042 0.000 0.994 111 E CA 1.531 58.019 56.400 0.146 0.000 0.801 111 E CB -0.412 29.378 29.700 0.151 0.000 0.743 111 E HN 0.564 nan 8.360 nan 0.000 0.453 112 I N -0.101 120.448 120.570 -0.034 0.000 2.233 112 I HA -0.195 3.972 4.170 -0.004 0.000 0.243 112 I C 2.365 178.347 176.117 -0.225 0.000 1.093 112 I CA 0.837 62.055 61.300 -0.136 0.000 1.380 112 I CB -0.245 37.655 38.000 -0.166 0.000 1.067 112 I HN 0.117 nan 8.210 nan 0.000 0.413 113 I N 0.174 120.585 120.570 -0.264 0.000 2.151 113 I HA -0.339 3.828 4.170 -0.004 0.000 0.243 113 I C 2.240 178.215 176.117 -0.237 0.000 1.080 113 I CA 1.821 62.894 61.300 -0.377 0.000 1.339 113 I CB -0.317 37.152 38.000 -0.884 0.000 1.039 113 I HN 0.114 nan 8.210 nan 0.000 0.409 114 F N -0.562 119.271 119.950 -0.196 0.000 2.270 114 F HA -0.044 4.481 4.527 -0.004 0.000 0.295 114 F C 2.086 177.681 175.800 -0.342 0.000 1.087 114 F CA 1.351 59.137 58.000 -0.356 0.000 1.365 114 F CB -0.536 38.011 39.000 -0.756 0.000 1.056 114 F HN 0.118 nan 8.300 nan 0.000 0.506 115 H N -2.393 116.803 119.070 0.210 0.000 3.360 115 H HA 0.267 4.820 4.556 -0.004 0.000 0.262 115 H C 0.600 175.936 175.328 0.014 0.000 1.149 115 H CA 0.038 56.171 56.048 0.141 0.000 1.181 115 H CB 0.638 30.502 29.762 0.170 0.000 1.564 115 H HN -0.171 nan 8.280 nan 0.000 0.565 116 K N 1.056 121.456 120.400 0.001 0.000 2.592 116 K HA 0.275 4.593 4.320 -0.004 0.000 0.203 116 K C -0.608 175.816 176.600 -0.293 0.000 1.070 116 K CA 0.053 56.274 56.287 -0.110 0.000 1.062 116 K CB 0.803 33.247 32.500 -0.095 0.000 0.814 116 K HN 0.277 nan 8.250 nan 0.000 0.502 117 C N -1.592 117.502 119.300 -0.343 0.000 3.291 117 C HA 0.647 5.104 4.460 -0.004 0.000 0.316 117 C C -1.049 173.678 174.990 -0.438 0.000 1.391 117 C CA -0.932 57.780 59.018 -0.510 0.000 1.394 117 C CB 1.840 29.091 27.740 -0.814 0.000 1.744 117 C HN 0.269 nan 8.230 nan 0.000 0.461 118 E N -0.068 119.865 120.200 -0.444 0.000 2.210 118 E HA 0.444 4.792 4.350 -0.004 0.000 0.266 118 E C -1.574 174.809 176.600 -0.362 0.000 0.883 118 E CA -0.343 55.883 56.400 -0.291 0.000 0.761 118 E CB 1.614 31.232 29.700 -0.137 0.000 1.156 118 E HN 0.548 nan 8.360 nan 0.000 0.412 119 F N 3.097 123.055 119.950 0.013 0.000 2.640 119 F HA 0.132 4.657 4.527 -0.004 0.000 0.354 119 F C 0.208 176.022 175.800 0.024 0.000 1.213 119 F CA -0.404 57.618 58.000 0.036 0.000 1.314 119 F CB -0.037 39.004 39.000 0.068 0.000 1.679 119 F HN 0.130 nan 8.300 nan 0.000 0.622 120 V N -1.765 118.200 119.914 0.086 0.000 3.159 120 V HA 1.001 5.119 4.120 -0.004 0.000 0.308 120 V C 0.430 176.543 176.094 0.033 0.000 1.190 120 V CA -0.544 61.792 62.300 0.059 0.000 1.037 120 V CB 1.089 32.929 31.823 0.028 0.000 1.060 120 V HN 0.696 nan 8.190 nan 0.000 0.437 121 G N 2.365 111.185 108.800 0.033 0.000 2.583 121 G HA2 -0.332 3.625 3.960 -0.004 0.000 0.292 121 G HA3 -0.332 3.625 3.960 -0.004 0.000 0.292 121 G C 0.734 175.656 174.900 0.038 0.000 1.203 121 G CA 1.412 46.527 45.100 0.026 0.000 0.987 121 G HN 1.886 nan 8.290 nan 0.000 0.554 122 E N 0.086 120.305 120.200 0.032 0.000 2.338 122 E HA 0.048 4.396 4.350 -0.004 0.000 0.197 122 E C 2.340 178.979 176.600 0.066 0.000 1.007 122 E CA 1.500 57.927 56.400 0.046 0.000 0.849 122 E CB -0.141 29.586 29.700 0.044 0.000 0.774 122 E HN 0.484 nan 8.360 nan 0.000 0.506 123 M N 0.869 120.505 119.600 0.061 0.000 2.619 123 M HA -0.004 4.474 4.480 -0.004 0.000 0.251 123 M C 1.914 178.347 176.300 0.222 0.000 1.106 123 M CA 0.443 55.817 55.300 0.124 0.000 1.086 123 M CB 0.116 32.720 32.600 0.007 0.000 1.465 123 M HN 0.106 nan 8.290 nan 0.000 0.506 124 V N 0.586 120.591 119.914 0.151 0.000 2.407 124 V HA -0.210 3.908 4.120 -0.004 0.000 0.248 124 V C 2.599 178.751 176.094 0.098 0.000 1.055 124 V CA 1.870 64.252 62.300 0.137 0.000 1.049 124 V CB -0.949 30.927 31.823 0.088 0.000 0.662 124 V HN 0.465 nan 8.190 nan 0.000 0.455 125 V N -1.592 118.369 119.914 0.079 0.000 2.407 125 V HA -0.161 3.957 4.120 -0.004 0.000 0.248 125 V C 2.198 178.313 176.094 0.035 0.000 1.055 125 V CA 2.066 64.393 62.300 0.045 0.000 1.049 125 V CB -0.852 30.994 31.823 0.038 0.000 0.662 125 V HN 0.293 nan 8.190 nan 0.000 0.455 126 V N 0.681 120.652 119.914 0.094 0.000 2.343 126 V HA -0.319 3.799 4.120 -0.004 0.000 0.247 126 V C 2.801 178.897 176.094 0.004 0.000 1.051 126 V CA 2.661 65.016 62.300 0.091 0.000 1.036 126 V CB -0.964 31.033 31.823 0.290 0.000 0.654 126 V HN 0.723 nan 8.190 nan 0.000 0.451 127 Q N -0.296 119.559 119.800 0.092 0.000 2.079 127 Q HA -0.258 4.079 4.340 -0.004 0.000 0.200 127 Q C 2.344 178.257 176.000 -0.146 0.000 0.974 127 Q CA 1.842 57.573 55.803 -0.120 0.000 0.840 127 Q CB -0.111 28.542 28.738 -0.141 0.000 0.898 127 Q HN 0.700 nan 8.270 nan 0.000 0.430 128 Q N -0.254 119.502 119.800 -0.073 0.000 2.084 128 Q HA -0.165 4.172 4.340 -0.004 0.000 0.202 128 Q C 2.088 178.020 176.000 -0.113 0.000 0.978 128 Q CA 1.395 57.152 55.803 -0.076 0.000 0.844 128 Q CB -0.181 28.535 28.738 -0.037 0.000 0.898 128 Q HN 0.500 nan 8.270 nan 0.000 0.426 129 A N 0.771 123.510 122.820 -0.136 0.000 1.902 129 A HA -0.193 4.124 4.320 -0.004 0.000 0.217 129 A C 2.022 179.448 177.584 -0.264 0.000 1.181 129 A CA 1.145 53.076 52.037 -0.177 0.000 0.623 129 A CB -0.261 18.631 19.000 -0.181 0.000 0.818 129 A HN 0.232 nan 8.150 nan 0.000 0.443 130 Q N -0.726 118.848 119.800 -0.377 0.000 2.245 130 Q HA -0.041 4.297 4.340 -0.004 0.000 0.201 130 Q C 2.130 177.955 176.000 -0.292 0.000 0.955 130 Q CA 0.840 56.348 55.803 -0.493 0.000 0.870 130 Q CB -0.248 27.966 28.738 -0.872 0.000 0.945 130 Q HN 0.686 nan 8.270 nan 0.000 0.461 131 R N 0.117 120.488 120.500 -0.216 0.000 2.083 131 R HA -0.119 4.219 4.340 -0.004 0.000 0.237 131 R C 2.519 178.753 176.300 -0.110 0.000 1.137 131 R CA 1.640 57.661 56.100 -0.133 0.000 0.951 131 R CB -0.258 29.982 30.300 -0.099 0.000 0.851 131 R HN 0.103 nan 8.270 nan 0.000 0.434 132 S N 0.339 115.970 115.700 -0.115 0.000 2.368 132 S HA -0.080 4.388 4.470 -0.004 0.000 0.225 132 S C 1.907 176.442 174.600 -0.109 0.000 1.030 132 S CA 1.016 59.161 58.200 -0.091 0.000 0.999 132 S CB -0.142 63.007 63.200 -0.085 0.000 0.844 132 S HN 0.272 nan 8.310 nan 0.000 0.459 133 L N 0.558 121.687 121.223 -0.157 0.000 2.131 133 L HA -0.111 4.227 4.340 -0.004 0.000 0.210 133 L C 2.844 179.609 176.870 -0.175 0.000 1.092 133 L CA 1.066 55.808 54.840 -0.165 0.000 0.759 133 L CB -0.673 41.256 42.059 -0.218 0.000 0.903 133 L HN 0.532 nan 8.230 nan 0.000 0.435 134 C N 0.401 119.583 119.300 -0.197 0.000 2.413 134 C HA -0.177 4.281 4.460 -0.004 0.000 0.276 134 C C 2.744 177.533 174.990 -0.336 0.000 1.236 134 C CA 0.784 59.627 59.018 -0.292 0.000 1.735 134 C CB -0.773 26.831 27.740 -0.227 0.000 2.031 134 C HN 0.421 nan 8.230 nan 0.000 0.474 135 L N 0.580 121.739 121.223 -0.106 0.000 2.042 135 L HA -0.164 4.173 4.340 -0.004 0.000 0.210 135 L C 2.622 179.502 176.870 0.017 0.000 1.076 135 L CA 2.278 57.150 54.840 0.053 0.000 0.749 135 L CB -0.971 41.123 42.059 0.059 0.000 0.893 135 L HN 0.519 nan 8.230 nan 0.000 0.432 136 E N -0.076 120.097 120.200 -0.046 0.000 2.077 136 E HA -0.253 4.095 4.350 -0.004 0.000 0.193 136 E C 2.336 178.907 176.600 -0.047 0.000 0.989 136 E CA 1.513 57.890 56.400 -0.038 0.000 0.800 136 E CB -0.040 29.628 29.700 -0.054 0.000 0.746 136 E HN 0.276 nan 8.360 nan 0.000 0.452 137 S N -1.155 114.474 115.700 -0.117 0.000 2.359 137 S HA -0.195 4.273 4.470 -0.004 0.000 0.224 137 S C 1.770 176.330 174.600 -0.067 0.000 1.035 137 S CA 1.387 59.509 58.200 -0.131 0.000 1.018 137 S CB -0.475 62.591 63.200 -0.223 0.000 0.876 137 S HN 0.451 nan 8.310 nan 0.000 0.448 138 Y N 2.174 122.470 120.300 -0.007 0.000 2.128 138 Y HA -0.086 4.462 4.550 -0.004 0.000 0.284 138 Y C 2.532 178.415 175.900 -0.028 0.000 1.154 138 Y CA 1.211 59.304 58.100 -0.011 0.000 1.149 138 Y CB -1.017 37.437 38.460 -0.009 0.000 0.976 138 Y HN 0.294 nan 8.280 nan 0.000 0.505 139 D N -0.296 120.181 120.400 0.128 0.000 2.123 139 D HA -0.151 4.487 4.640 -0.004 0.000 0.196 139 D C 2.220 178.525 176.300 0.009 0.000 0.992 139 D CA 1.270 55.300 54.000 0.049 0.000 0.833 139 D CB -0.282 40.536 40.800 0.031 0.000 0.954 139 D HN 0.355 nan 8.370 nan 0.000 0.455 140 R N 0.064 120.564 120.500 0.001 0.000 2.092 140 R HA 0.027 4.364 4.340 -0.004 0.000 0.231 140 R C 2.564 178.836 176.300 -0.047 0.000 1.119 140 R CA 0.562 56.646 56.100 -0.027 0.000 0.970 140 R CB -0.185 30.103 30.300 -0.019 0.000 0.864 140 R HN 0.234 nan 8.270 nan 0.000 0.440 141 I N 0.983 121.547 120.570 -0.010 0.000 2.202 141 I HA -0.238 3.929 4.170 -0.004 0.000 0.242 141 I C 2.226 178.308 176.117 -0.060 0.000 1.091 141 I CA 1.353 62.645 61.300 -0.013 0.000 1.368 141 I CB -0.276 37.760 38.000 0.060 0.000 1.058 141 I HN 0.196 nan 8.210 nan 0.000 0.410 142 E N 0.544 120.720 120.200 -0.040 0.000 2.070 142 E HA -0.315 4.033 4.350 -0.004 0.000 0.197 142 E C 2.229 178.755 176.600 -0.123 0.000 1.004 142 E CA 1.512 57.865 56.400 -0.078 0.000 0.805 142 E CB -0.173 29.499 29.700 -0.046 0.000 0.744 142 E HN 0.576 nan 8.360 nan 0.000 0.451 143 Q N -0.159 119.557 119.800 -0.140 0.000 2.061 143 Q HA -0.158 4.179 4.340 -0.004 0.000 0.204 143 Q C 2.308 178.001 176.000 -0.511 0.000 0.984 143 Q CA 1.936 57.591 55.803 -0.246 0.000 0.846 143 Q CB -0.197 28.422 28.738 -0.199 0.000 0.902 143 Q HN 0.219 nan 8.270 nan 0.000 0.421 144 T N 1.421 115.730 114.554 -0.409 0.000 2.708 144 T HA -0.109 4.239 4.350 -0.004 0.000 0.266 144 T C 1.881 176.447 174.700 -0.223 0.000 1.037 144 T CA 0.960 62.828 62.100 -0.387 0.000 1.146 144 T CB -0.239 68.530 68.868 -0.164 0.000 0.865 144 T HN 0.172 nan 8.240 nan 0.000 0.435 145 L N 0.472 121.587 121.223 -0.180 0.000 2.042 145 L HA -0.148 4.190 4.340 -0.004 0.000 0.210 145 L C 2.630 179.435 176.870 -0.109 0.000 1.076 145 L CA 1.519 56.262 54.840 -0.162 0.000 0.749 145 L CB -0.524 41.395 42.059 -0.234 0.000 0.893 145 L HN 0.242 nan 8.230 nan 0.000 0.432 146 K N -1.094 119.244 120.400 -0.103 0.000 2.097 146 K HA -0.173 4.145 4.320 -0.004 0.000 0.206 146 K C 2.130 178.776 176.600 0.076 0.000 1.049 146 K CA 1.133 57.404 56.287 -0.026 0.000 0.933 146 K CB -0.255 32.236 32.500 -0.016 0.000 0.717 146 K HN 0.297 nan 8.250 nan 0.000 0.442 147 H N 0.344 119.400 119.070 -0.023 0.000 2.352 147 H HA -0.129 4.424 4.556 -0.004 0.000 0.299 147 H C 2.308 177.627 175.328 -0.015 0.000 1.097 147 H CA 0.949 56.990 56.048 -0.012 0.000 1.311 147 H CB -0.873 28.887 29.762 -0.003 0.000 1.377 147 H HN 0.231 nan 8.280 nan 0.000 0.504 148 C N 0.320 119.679 119.300 0.099 0.000 2.446 148 C HA -0.052 4.406 4.460 -0.004 0.000 0.277 148 C C 3.006 178.009 174.990 0.021 0.000 1.275 148 C CA 0.423 59.466 59.018 0.042 0.000 1.727 148 C CB -1.062 26.680 27.740 0.004 0.000 2.010 148 C HN 0.444 nan 8.230 nan 0.000 0.486 149 I N 1.558 122.132 120.570 0.007 0.000 2.208 149 I HA -0.237 3.931 4.170 -0.004 0.000 0.245 149 I C 2.104 178.228 176.117 0.012 0.000 1.097 149 I CA 1.791 63.090 61.300 -0.001 0.000 1.363 149 I CB -0.610 37.381 38.000 -0.016 0.000 1.051 149 I HN 0.476 nan 8.210 nan 0.000 0.413 150 N N 0.551 119.267 118.700 0.028 0.000 2.244 150 N HA -0.079 4.659 4.740 -0.004 0.000 0.183 150 N C 1.658 177.177 175.510 0.015 0.000 1.016 150 N CA 0.935 53.998 53.050 0.022 0.000 0.866 150 N CB -0.108 38.397 38.487 0.030 0.000 0.980 150 N HN 0.311 nan 8.380 nan 0.000 0.430 151 A N 0.672 123.505 122.820 0.022 0.000 2.235 151 A HA 0.024 4.341 4.320 -0.004 0.000 0.208 151 A C 0.346 177.938 177.584 0.013 0.000 1.172 151 A CA 0.428 52.475 52.037 0.017 0.000 0.786 151 A CB 0.125 19.139 19.000 0.023 0.000 0.804 151 A HN 0.074 nan 8.150 nan 0.000 0.479 152 K N -2.464 117.942 120.400 0.010 0.000 3.391 152 K HA -0.210 4.107 4.320 -0.004 0.000 0.307 152 K C 0.512 177.116 176.600 0.007 0.000 1.304 152 K CA 1.686 57.977 56.287 0.007 0.000 0.904 152 K CB -2.565 29.939 32.500 0.006 0.000 1.293 152 K HN 0.657 nan 8.250 nan 0.000 0.470 153 M N -0.275 119.330 119.600 0.008 0.000 2.465 153 M HA 0.179 4.657 4.480 -0.004 0.000 0.249 153 M C 0.485 176.790 176.300 0.008 0.000 1.130 153 M CA 0.515 55.819 55.300 0.007 0.000 1.067 153 M CB 0.411 33.016 32.600 0.007 0.000 1.394 153 M HN 0.049 nan 8.290 nan 0.000 0.483 154 L N -0.636 120.588 121.223 0.002 0.000 2.350 154 L HA 0.534 4.871 4.340 -0.004 0.000 0.260 154 L C -2.420 174.446 176.870 -0.007 0.000 1.015 154 L CA -2.249 52.590 54.840 -0.001 0.000 0.821 154 L CB 1.849 43.894 42.059 -0.024 0.000 1.370 154 L HN -0.278 nan 8.230 nan 0.000 0.416 155 P HA -0.043 nan 4.420 nan 0.000 0.264 155 P C 0.235 177.524 177.300 -0.017 0.000 1.193 155 P CA 0.159 63.255 63.100 -0.007 0.000 0.763 155 P CB 0.532 32.231 31.700 -0.002 0.000 0.810 156 E N 3.671 123.864 120.200 -0.012 0.000 2.209 156 E HA -0.245 4.103 4.350 -0.004 0.000 0.196 156 E C 0.675 177.264 176.600 -0.019 0.000 0.993 156 E CA 1.183 57.575 56.400 -0.014 0.000 0.819 156 E CB -0.118 29.577 29.700 -0.008 0.000 0.745 156 E HN 0.396 nan 8.360 nan 0.000 0.477 157 N N 0.851 119.540 118.700 -0.018 0.000 2.238 157 N HA 0.019 4.756 4.740 -0.004 0.000 0.222 157 N C -0.004 175.490 175.510 -0.027 0.000 1.133 157 N CA -0.303 52.735 53.050 -0.020 0.000 0.854 157 N CB -0.107 38.372 38.487 -0.013 0.000 1.041 157 N HN 0.078 nan 8.380 nan 0.000 0.510 158 L N 1.133 122.333 121.223 -0.038 0.000 2.578 158 L HA 0.059 4.397 4.340 -0.004 0.000 0.279 158 L C 0.103 176.934 176.870 -0.066 0.000 1.227 158 L CA 0.198 55.003 54.840 -0.058 0.000 0.900 158 L CB 0.254 42.255 42.059 -0.097 0.000 1.144 158 L HN 0.193 nan 8.230 nan 0.000 0.496 159 L N 6.072 127.259 121.223 -0.059 0.000 2.462 159 L HA 0.077 4.415 4.340 -0.004 0.000 0.283 159 L C 1.563 178.377 176.870 -0.093 0.000 1.166 159 L CA 0.194 54.998 54.840 -0.060 0.000 0.964 159 L CB -0.288 41.747 42.059 -0.040 0.000 1.294 159 L HN 0.919 nan 8.230 nan 0.000 0.449 160 T N -1.291 113.201 114.554 -0.103 0.000 2.867 160 T HA -0.205 4.142 4.350 -0.004 0.000 0.268 160 T C 1.922 176.552 174.700 -0.117 0.000 1.057 160 T CA 0.757 62.774 62.100 -0.137 0.000 1.136 160 T CB -0.003 68.793 68.868 -0.119 0.000 0.874 160 T HN 0.405 nan 8.240 nan 0.000 0.466 161 R N 1.400 121.845 120.500 -0.091 0.000 2.062 161 R HA 0.210 4.547 4.340 -0.004 0.000 0.229 161 R C 2.677 178.911 176.300 -0.111 0.000 1.128 161 R CA 1.294 57.334 56.100 -0.099 0.000 0.960 161 R CB -0.656 29.587 30.300 -0.094 0.000 0.855 161 R HN 0.460 nan 8.270 nan 0.000 0.432 162 R N -0.132 120.318 120.500 -0.085 0.000 2.096 162 R HA -0.176 4.161 4.340 -0.004 0.000 0.240 162 R C 1.963 178.251 176.300 -0.020 0.000 1.139 162 R CA 1.943 58.009 56.100 -0.056 0.000 0.952 162 R CB -0.524 29.756 30.300 -0.033 0.000 0.854 162 R HN 0.327 nan 8.270 nan 0.000 0.436 163 A N 0.456 123.250 122.820 -0.043 0.000 1.908 163 A HA -0.129 4.189 4.320 -0.004 0.000 0.218 163 A C 2.356 179.955 177.584 0.026 0.000 1.181 163 A CA 1.809 53.827 52.037 -0.032 0.000 0.627 163 A CB -0.792 17.972 19.000 -0.393 0.000 0.818 163 A HN 0.581 nan 8.150 nan 0.000 0.445 164 A N -0.101 122.704 122.820 -0.025 0.000 1.898 164 A HA -0.019 4.299 4.320 -0.004 0.000 0.216 164 A C 1.983 179.663 177.584 0.161 0.000 1.181 164 A CA 1.534 53.615 52.037 0.073 0.000 0.620 164 A CB -0.476 18.566 19.000 0.071 0.000 0.819 164 A HN 0.390 nan 8.150 nan 0.000 0.442 165 I N 0.113 120.667 120.570 -0.026 0.000 2.163 165 I HA -0.240 3.927 4.170 -0.004 0.000 0.243 165 I C 2.460 178.660 176.117 0.137 0.000 1.085 165 I CA 1.276 62.547 61.300 -0.049 0.000 1.347 165 I CB -1.476 36.412 38.000 -0.186 0.000 1.044 165 I HN 0.284 nan 8.210 nan 0.000 0.408 166 L N -0.578 120.718 121.223 0.122 0.000 2.131 166 L HA -0.216 4.122 4.340 -0.004 0.000 0.210 166 L C 2.665 179.655 176.870 0.201 0.000 1.092 166 L CA 1.056 55.992 54.840 0.160 0.000 0.759 166 L CB -0.385 41.760 42.059 0.143 0.000 0.903 166 L HN 0.266 nan 8.230 nan 0.000 0.435 167 M N -0.279 119.455 119.600 0.223 0.000 2.067 167 M HA -0.277 4.201 4.480 -0.004 0.000 0.260 167 M C 2.517 178.956 176.300 0.231 0.000 1.069 167 M CA 1.825 57.248 55.300 0.205 0.000 1.117 167 M CB -0.113 32.618 32.600 0.219 0.000 1.334 167 M HN 0.072 nan 8.290 nan 0.000 0.407 168 R N -0.599 120.054 120.500 0.254 0.000 2.081 168 R HA -0.104 4.234 4.340 -0.004 0.000 0.235 168 R C 2.013 178.451 176.300 0.229 0.000 1.131 168 R CA 2.051 58.289 56.100 0.231 0.000 0.960 168 R CB -0.121 30.324 30.300 0.242 0.000 0.856 168 R HN 0.394 nan 8.270 nan 0.000 0.436 169 S N 0.088 115.929 115.700 0.235 0.000 2.368 169 S HA -0.125 4.343 4.470 -0.004 0.000 0.224 169 S C 1.436 176.139 174.600 0.172 0.000 1.029 169 S CA 1.159 59.467 58.200 0.180 0.000 0.988 169 S CB -0.349 62.941 63.200 0.149 0.000 0.838 169 S HN 0.378 nan 8.310 nan 0.000 0.462 170 F N 2.201 122.175 119.950 0.039 0.000 2.102 170 F HA -0.107 4.418 4.527 -0.004 0.000 0.298 170 F C 1.867 177.669 175.800 0.004 0.000 1.105 170 F CA 1.270 59.266 58.000 -0.006 0.000 1.239 170 F CB -0.071 38.918 39.000 -0.017 0.000 0.991 170 F HN 0.096 nan 8.300 nan 0.000 0.474 171 I N 0.176 120.943 120.570 0.330 0.000 2.333 171 I HA -0.193 3.974 4.170 -0.004 0.000 0.246 171 I C 2.719 178.932 176.117 0.161 0.000 1.106 171 I CA 1.575 63.019 61.300 0.241 0.000 1.411 171 I CB -1.671 36.478 38.000 0.249 0.000 1.082 171 I HN 0.305 nan 8.210 nan 0.000 0.420 172 S N 1.076 116.881 115.700 0.175 0.000 2.383 172 S HA -0.076 4.392 4.470 -0.004 0.000 0.227 172 S C 2.197 176.814 174.600 0.027 0.000 1.026 172 S CA 1.113 59.436 58.200 0.206 0.000 0.981 172 S CB -1.113 62.253 63.200 0.277 0.000 0.818 172 S HN 0.410 nan 8.310 nan 0.000 0.472 173 G N 1.917 110.700 108.800 -0.029 0.000 2.418 173 G HA2 -0.043 3.915 3.960 -0.004 0.000 0.217 173 G HA3 -0.043 3.915 3.960 -0.004 0.000 0.217 173 G C 1.467 176.295 174.900 -0.120 0.000 1.158 173 G CA 0.893 45.916 45.100 -0.127 0.000 0.771 173 G HN 0.496 nan 8.290 nan 0.000 0.545 174 L N -0.242 120.913 121.223 -0.113 0.000 2.012 174 L HA -0.098 4.240 4.340 -0.004 0.000 0.210 174 L C 3.150 180.131 176.870 0.186 0.000 1.073 174 L CA 1.229 56.064 54.840 -0.008 0.000 0.748 174 L CB -0.290 41.715 42.059 -0.089 0.000 0.891 174 L HN 0.245 nan 8.230 nan 0.000 0.431 175 M N -1.061 118.622 119.600 0.138 0.000 2.065 175 M HA -0.228 4.249 4.480 -0.004 0.000 0.259 175 M C 2.365 178.741 176.300 0.126 0.000 1.069 175 M CA 1.669 57.102 55.300 0.222 0.000 1.110 175 M CB -0.521 32.271 32.600 0.321 0.000 1.328 175 M HN 0.219 nan 8.290 nan 0.000 0.405 176 E N 0.937 120.941 120.200 -0.326 0.000 2.077 176 E HA -0.182 4.165 4.350 -0.004 0.000 0.193 176 E C 1.383 177.958 176.600 -0.042 0.000 0.989 176 E CA 1.540 57.535 56.400 -0.674 0.000 0.800 176 E CB -0.349 28.521 29.700 -1.384 0.000 0.746 176 E HN 0.614 nan 8.360 nan 0.000 0.452 177 N N -0.670 118.054 118.700 0.040 0.000 2.142 177 N HA -0.169 4.568 4.740 -0.004 0.000 0.186 177 N C 1.725 177.425 175.510 0.318 0.000 1.023 177 N CA 1.087 54.245 53.050 0.180 0.000 0.852 177 N CB -0.318 38.274 38.487 0.176 0.000 0.998 177 N HN 0.210 nan 8.380 nan 0.000 0.424 178 W N 2.183 123.586 121.300 0.172 0.000 2.358 178 W HA -0.029 4.629 4.660 -0.005 0.000 0.303 178 W C 1.728 178.238 176.519 -0.015 0.000 1.208 178 W CA 0.946 58.221 57.345 -0.117 0.000 1.274 178 W CB -0.365 28.909 29.460 -0.311 0.000 1.138 178 W HN -0.039 nan 8.180 nan 0.000 0.515 179 L N -0.586 120.730 121.223 0.155 0.000 2.141 179 L HA -0.175 4.163 4.340 -0.004 0.000 0.209 179 L C 2.375 179.228 176.870 -0.028 0.000 1.094 179 L CA 1.135 56.011 54.840 0.060 0.000 0.763 179 L CB -0.946 41.347 42.059 0.389 0.000 0.908 179 L HN -0.024 nan 8.230 nan 0.000 0.437 180 F N 0.501 120.399 119.950 -0.087 0.000 2.234 180 F HA 0.018 4.542 4.527 -0.004 0.000 0.299 180 F C 1.264 176.880 175.800 -0.307 0.000 1.087 180 F CA 0.727 58.526 58.000 -0.334 0.000 1.340 180 F CB 0.167 39.014 39.000 -0.255 0.000 1.031 180 F HN -0.038 nan 8.300 nan 0.000 0.500 181 A N 0.177 122.872 122.820 -0.209 0.000 3.307 181 A HA 0.377 4.695 4.320 -0.004 0.000 0.289 181 A C -2.088 175.212 177.584 -0.475 0.000 1.138 181 A CA -0.688 51.192 52.037 -0.261 0.000 0.860 181 A CB -0.341 18.658 19.000 -0.002 0.000 1.318 181 A HN 0.059 nan 8.150 nan 0.000 0.551 182 P HA -0.122 nan 4.420 nan 0.000 0.230 182 P C 0.752 177.723 177.300 -0.549 0.000 1.158 182 P CA 1.029 63.332 63.100 -1.328 0.000 0.769 182 P CB 0.366 31.205 31.700 -1.434 0.000 0.807 183 Q N -0.371 119.252 119.800 -0.295 0.000 2.392 183 Q HA 0.053 4.390 4.340 -0.004 0.000 0.203 183 Q C 1.968 177.963 176.000 -0.008 0.000 0.917 183 Q CA 0.759 56.505 55.803 -0.095 0.000 0.939 183 Q CB -0.038 28.652 28.738 -0.080 0.000 1.063 183 Q HN 0.374 nan 8.270 nan 0.000 0.516 184 S N 0.124 115.820 115.700 -0.007 0.000 2.436 184 S HA 0.022 4.489 4.470 -0.004 0.000 0.228 184 S C 0.612 175.429 174.600 0.361 0.000 1.014 184 S CA 0.032 58.325 58.200 0.154 0.000 0.950 184 S CB -0.178 63.135 63.200 0.188 0.000 0.784 184 S HN 0.335 nan 8.310 nan 0.000 0.504 185 F N -1.273 118.797 119.950 0.201 0.000 2.741 185 F HA 0.666 5.191 4.527 -0.003 0.000 0.313 185 F C -1.566 174.446 175.800 0.353 0.000 1.153 185 F CA -1.309 56.839 58.000 0.246 0.000 0.931 185 F CB 0.705 39.847 39.000 0.237 0.000 1.335 185 F HN -0.183 nan 8.300 nan 0.000 0.460 186 D N 2.420 123.008 120.400 0.313 0.000 2.499 186 D HA 0.164 4.802 4.640 -0.004 0.000 0.225 186 D C 0.581 176.889 176.300 0.014 0.000 1.124 186 D CA -0.181 53.894 54.000 0.124 0.000 0.938 186 D CB 1.255 42.113 40.800 0.096 0.000 1.014 186 D HN 0.698 nan 8.370 nan 0.000 0.517 187 L N 4.640 125.661 121.223 -0.336 0.000 2.093 187 L HA -0.044 4.294 4.340 -0.004 0.000 0.208 187 L C 2.101 178.810 176.870 -0.268 0.000 1.085 187 L CA 1.781 56.447 54.840 -0.289 0.000 0.755 187 L CB -0.411 41.139 42.059 -0.847 0.000 0.904 187 L HN 0.278 nan 8.230 nan 0.000 0.435 188 K N -0.285 119.885 120.400 -0.384 0.000 2.032 188 K HA -0.274 4.044 4.320 -0.004 0.000 0.209 188 K C 2.347 178.859 176.600 -0.147 0.000 1.048 188 K CA 1.946 58.084 56.287 -0.247 0.000 0.927 188 K CB -0.198 32.169 32.500 -0.221 0.000 0.712 188 K HN 0.349 nan 8.250 nan 0.000 0.441 189 K N 0.203 120.533 120.400 -0.116 0.000 2.057 189 K HA -0.114 4.203 4.320 -0.004 0.000 0.206 189 K C 1.457 177.972 176.600 -0.141 0.000 1.050 189 K CA 1.365 57.597 56.287 -0.092 0.000 0.935 189 K CB 0.195 32.663 32.500 -0.052 0.000 0.715 189 K HN 0.142 nan 8.250 nan 0.000 0.439 190 E N -0.114 119.962 120.200 -0.208 0.000 2.474 190 E HA 0.015 4.363 4.350 -0.004 0.000 0.194 190 E C 1.594 177.835 176.600 -0.598 0.000 1.041 190 E CA 0.393 56.505 56.400 -0.479 0.000 0.874 190 E CB 0.501 29.780 29.700 -0.702 0.000 0.914 190 E HN 0.362 nan 8.360 nan 0.000 0.498 191 A N 1.764 124.440 122.820 -0.240 0.000 1.892 191 A HA -0.250 4.067 4.320 -0.004 0.000 0.218 191 A C 2.230 179.795 177.584 -0.032 0.000 1.188 191 A CA 1.867 53.877 52.037 -0.044 0.000 0.631 191 A CB -0.494 18.495 19.000 -0.019 0.000 0.822 191 A HN 0.151 nan 8.150 nan 0.000 0.447 192 R N -0.518 119.938 120.500 -0.073 0.000 2.081 192 R HA -0.095 4.242 4.340 -0.004 0.000 0.235 192 R C 2.328 178.601 176.300 -0.045 0.000 1.131 192 R CA 1.497 57.571 56.100 -0.042 0.000 0.960 192 R CB -0.453 29.823 30.300 -0.041 0.000 0.856 192 R HN 0.449 nan 8.270 nan 0.000 0.436 193 A N 0.249 123.002 122.820 -0.111 0.000 1.883 193 A HA -0.202 4.116 4.320 -0.004 0.000 0.217 193 A C 1.914 179.523 177.584 0.042 0.000 1.186 193 A CA 1.450 53.434 52.037 -0.088 0.000 0.624 193 A CB -0.872 18.025 19.000 -0.171 0.000 0.822 193 A HN 0.462 nan 8.150 nan 0.000 0.444 194 Y N -0.183 120.165 120.300 0.080 0.000 2.181 194 Y HA -0.126 4.422 4.550 -0.004 0.000 0.288 194 Y C 2.655 178.676 175.900 0.201 0.000 1.146 194 Y CA 0.743 58.949 58.100 0.176 0.000 1.164 194 Y CB -1.189 37.373 38.460 0.171 0.000 0.982 194 Y HN 0.086 nan 8.280 nan 0.000 0.515 195 V N -0.664 119.397 119.914 0.245 0.000 2.358 195 V HA -0.270 3.848 4.120 -0.004 0.000 0.246 195 V C 2.199 178.274 176.094 -0.032 0.000 1.047 195 V CA 2.286 64.636 62.300 0.083 0.000 1.035 195 V CB -1.164 30.689 31.823 0.051 0.000 0.658 195 V HN 0.426 nan 8.190 nan 0.000 0.452 196 T N 0.463 115.013 114.554 -0.007 0.000 2.699 196 T HA -0.198 4.150 4.350 -0.004 0.000 0.268 196 T C 1.813 176.477 174.700 -0.060 0.000 1.036 196 T CA 1.939 64.016 62.100 -0.039 0.000 1.147 196 T CB -0.329 68.526 68.868 -0.023 0.000 0.862 196 T HN 0.357 nan 8.240 nan 0.000 0.446 197 I N 0.452 121.018 120.570 -0.007 0.000 2.179 197 I HA -0.145 4.022 4.170 -0.004 0.000 0.242 197 I C 2.312 178.309 176.117 -0.200 0.000 1.088 197 I CA 0.767 62.057 61.300 -0.017 0.000 1.357 197 I CB -0.378 37.699 38.000 0.129 0.000 1.051 197 I HN 0.154 nan 8.210 nan 0.000 0.409 198 L N 0.724 121.704 121.223 -0.406 0.000 2.013 198 L HA -0.234 4.103 4.340 -0.004 0.000 0.212 198 L C 2.279 178.685 176.870 -0.772 0.000 1.073 198 L CA 2.001 56.326 54.840 -0.858 0.000 0.753 198 L CB -0.514 40.867 42.059 -1.130 0.000 0.890 198 L HN 0.155 nan 8.230 nan 0.000 0.432 199 L N -1.114 119.843 121.223 -0.443 0.000 2.156 199 L HA -0.152 4.186 4.340 -0.004 0.000 0.208 199 L C 2.460 179.237 176.870 -0.156 0.000 1.095 199 L CA 1.093 55.778 54.840 -0.258 0.000 0.770 199 L CB -0.639 41.358 42.059 -0.104 0.000 0.914 199 L HN 0.345 nan 8.230 nan 0.000 0.439 200 E N 0.125 120.237 120.200 -0.146 0.000 2.085 200 E HA -0.301 4.047 4.350 -0.004 0.000 0.194 200 E C 2.182 178.729 176.600 -0.088 0.000 0.994 200 E CA 1.548 57.898 56.400 -0.084 0.000 0.801 200 E CB -0.190 29.474 29.700 -0.060 0.000 0.743 200 E HN 0.444 nan 8.360 nan 0.000 0.453 201 M N 0.150 119.643 119.600 -0.179 0.000 2.080 201 M HA -0.232 4.246 4.480 -0.004 0.000 0.260 201 M C 1.690 177.974 176.300 -0.028 0.000 1.068 201 M CA 1.640 56.851 55.300 -0.149 0.000 1.109 201 M CB -0.116 32.325 32.600 -0.266 0.000 1.342 201 M HN 0.081 nan 8.290 nan 0.000 0.405 202 Y N 0.901 121.156 120.300 -0.075 0.000 2.274 202 Y HA -0.182 4.365 4.550 -0.004 0.000 0.290 202 Y C 2.657 178.530 175.900 -0.044 0.000 1.145 202 Y CA 1.081 59.144 58.100 -0.061 0.000 1.203 202 Y CB -1.014 37.403 38.460 -0.071 0.000 0.984 202 Y HN 0.409 nan 8.280 nan 0.000 0.533 203 Q N -0.702 119.164 119.800 0.111 0.000 2.187 203 Q HA 0.020 4.358 4.340 -0.004 0.000 0.199 203 Q C 2.022 178.042 176.000 0.034 0.000 0.957 203 Q CA 1.084 56.920 55.803 0.055 0.000 0.857 203 Q CB 0.083 28.837 28.738 0.028 0.000 0.929 203 Q HN 0.492 nan 8.270 nan 0.000 0.453 204 L N -1.472 119.767 121.223 0.025 0.000 2.653 204 L HA 0.187 4.524 4.340 -0.004 0.000 0.230 204 L C 0.540 177.419 176.870 0.014 0.000 1.055 204 L CA -0.206 54.642 54.840 0.013 0.000 0.880 204 L CB 0.610 42.670 42.059 0.002 0.000 1.195 204 L HN -0.073 nan 8.230 nan 0.000 0.492 205 C N 3.141 122.452 119.300 0.019 0.000 2.566 205 C HA 0.157 4.615 4.460 -0.004 0.000 0.393 205 C C -0.503 174.499 174.990 0.020 0.000 1.309 205 C CA -0.969 58.059 59.018 0.017 0.000 1.801 205 C CB 0.449 28.199 27.740 0.017 0.000 2.493 205 C HN 0.224 nan 8.230 nan 0.000 0.575 206 P HA -0.084 nan 4.420 nan 0.000 0.220 206 P C 1.154 178.460 177.300 0.010 0.000 1.148 206 P CA 1.454 64.560 63.100 0.010 0.000 0.803 206 P CB -0.115 31.588 31.700 0.006 0.000 0.782 207 T N -0.051 114.510 114.554 0.012 0.000 3.160 207 T HA 0.083 4.430 4.350 -0.004 0.000 0.257 207 T C 1.490 176.198 174.700 0.014 0.000 1.147 207 T CA 0.425 62.531 62.100 0.010 0.000 1.064 207 T CB -0.528 68.345 68.868 0.009 0.000 0.949 207 T HN 0.114 nan 8.240 nan 0.000 0.526 208 L N 0.381 121.619 121.223 0.025 0.000 2.591 208 L HA 0.221 4.558 4.340 -0.004 0.000 0.228 208 L C 0.854 177.730 176.870 0.009 0.000 1.133 208 L CA 0.311 55.170 54.840 0.031 0.000 0.880 208 L CB 0.097 42.203 42.059 0.078 0.000 1.033 208 L HN 0.022 nan 8.230 nan 0.000 0.450 209 R N -0.487 120.015 120.500 0.004 0.000 2.711 209 R HA 0.638 4.975 4.340 -0.004 0.000 0.284 209 R C -0.000 176.295 176.300 -0.008 0.000 0.968 209 R CA -0.562 55.535 56.100 -0.005 0.000 0.924 209 R CB 1.784 32.083 30.300 -0.001 0.000 1.162 209 R HN -0.032 nan 8.270 nan 0.000 0.465 210 A N 0.000 122.812 122.820 -0.013 0.000 2.254 210 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 210 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 210 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 210 A HN 0.000 nan 8.150 nan 0.000 0.486