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 1uly_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKKVKVITDP EVIKVXLEDT RRKILKLLRN KEXTISQLSE ILGKTPQTIY DATA SEQUENCE HHIEKLKEAG LVEVKRTEXK GNLVEKYYGR TADVFYINLY LGDEELRYIA DATA SEQUENCE RSRLKTKIDI FKRLGYQFEE NELLNIXDRX SQKEFDATVR ISKYIEEKED DATA SEQUENCE ALKDFSNEDI IHAIEWLSTA ELARDEEYLE LLKRLGSILK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.610 177.584 0.043 0.000 1.274 2 A CA 0.000 52.059 52.037 0.037 0.000 0.836 2 A CB 0.000 19.012 19.000 0.021 0.000 0.831 3 K N 0.226 120.641 120.400 0.026 0.000 2.335 3 K HA 0.247 4.568 4.320 0.002 0.000 0.195 3 K C 1.568 178.163 176.600 -0.008 0.000 1.058 3 K CA 1.050 57.346 56.287 0.015 0.000 0.988 3 K CB 0.059 32.566 32.500 0.011 0.000 0.880 3 K HN 0.464 nan 8.250 nan 0.000 0.513 4 K N 0.046 120.448 120.400 0.002 0.000 2.044 4 K HA 0.060 4.382 4.320 0.002 0.000 0.204 4 K C 0.214 176.811 176.600 -0.005 0.000 1.049 4 K CA 0.618 56.903 56.287 -0.003 0.000 0.945 4 K CB 0.497 33.009 32.500 0.020 0.000 0.724 4 K HN -0.134 nan 8.250 nan 0.000 0.440 5 V N 0.876 120.811 119.914 0.036 0.000 2.789 5 V HA 0.315 4.436 4.120 0.002 0.000 0.311 5 V C -1.093 175.077 176.094 0.128 0.000 1.073 5 V CA -0.974 61.383 62.300 0.095 0.000 0.921 5 V CB 1.927 33.839 31.823 0.149 0.000 1.009 5 V HN 0.048 nan 8.190 nan 0.000 0.426 6 K N 2.729 123.256 120.400 0.212 0.000 2.565 6 K HA 0.679 5.000 4.320 0.002 0.000 0.249 6 K C -1.868 174.928 176.600 0.327 0.000 0.958 6 K CA -0.456 55.990 56.287 0.266 0.000 0.806 6 K CB 2.239 34.958 32.500 0.364 0.000 1.194 6 K HN 0.465 nan 8.250 nan 0.000 0.434 7 V N 5.957 126.011 119.914 0.233 0.000 2.407 7 V HA 0.407 4.529 4.120 0.002 0.000 0.278 7 V C 0.054 176.237 176.094 0.150 0.000 1.037 7 V CA -0.601 61.832 62.300 0.221 0.000 0.900 7 V CB 1.133 33.046 31.823 0.151 0.000 0.983 7 V HN 0.657 nan 8.190 nan 0.000 0.459 8 I N 4.635 125.284 120.570 0.132 0.000 2.362 8 I HA 0.346 4.518 4.170 0.002 0.000 0.289 8 I C 0.954 177.098 176.117 0.046 0.000 0.994 8 I CA -0.149 61.180 61.300 0.048 0.000 1.158 8 I CB 2.007 39.984 38.000 -0.037 0.000 1.315 8 I HN 0.785 nan 8.210 nan 0.000 0.451 9 T N -0.981 113.589 114.554 0.026 0.000 3.040 9 T HA 0.098 4.449 4.350 0.002 0.000 0.266 9 T C 0.334 175.031 174.700 -0.005 0.000 1.005 9 T CA -0.314 61.798 62.100 0.020 0.000 0.906 9 T CB -0.023 68.862 68.868 0.028 0.000 1.082 9 T HN 0.394 nan 8.240 nan 0.000 0.531 10 D N 3.137 123.528 120.400 -0.016 0.000 2.352 10 D HA 0.255 4.896 4.640 0.002 0.000 0.245 10 D C -1.601 174.675 176.300 -0.040 0.000 1.224 10 D CA -2.381 51.603 54.000 -0.027 0.000 0.879 10 D CB 1.695 42.477 40.800 -0.031 0.000 1.057 10 D HN 0.016 nan 8.370 nan 0.000 0.491 11 P HA -0.183 nan 4.420 nan 0.000 0.217 11 P C 0.972 178.242 177.300 -0.051 0.000 1.151 11 P CA 1.077 64.147 63.100 -0.051 0.000 0.849 11 P CB 0.412 32.084 31.700 -0.048 0.000 0.787 12 E N -0.676 119.498 120.200 -0.043 0.000 2.072 12 E HA -0.107 4.244 4.350 0.002 0.000 0.191 12 E C 2.145 178.714 176.600 -0.052 0.000 0.985 12 E CA 1.206 57.581 56.400 -0.042 0.000 0.801 12 E CB -1.365 28.315 29.700 -0.033 0.000 0.750 12 E HN 0.253 nan 8.360 nan 0.000 0.452 13 V N -0.209 119.667 119.914 -0.063 0.000 2.379 13 V HA -0.143 3.979 4.120 0.002 0.000 0.245 13 V C 2.236 178.271 176.094 -0.098 0.000 1.044 13 V CA 1.040 63.288 62.300 -0.087 0.000 1.036 13 V CB -0.551 31.204 31.823 -0.113 0.000 0.664 13 V HN 0.112 nan 8.190 nan 0.000 0.453 14 I N 0.329 120.846 120.570 -0.087 0.000 2.151 14 I HA -0.285 3.886 4.170 0.002 0.000 0.243 14 I C 2.861 178.937 176.117 -0.069 0.000 1.080 14 I CA 2.466 63.718 61.300 -0.079 0.000 1.339 14 I CB -0.487 37.473 38.000 -0.067 0.000 1.039 14 I HN 0.319 nan 8.210 nan 0.000 0.409 15 K N 0.166 120.528 120.400 -0.062 0.000 2.063 15 K HA -0.104 4.217 4.320 0.002 0.000 0.208 15 K C 0.992 177.565 176.600 -0.045 0.000 1.048 15 K CA 0.871 57.127 56.287 -0.052 0.000 0.928 15 K CB -0.250 32.223 32.500 -0.045 0.000 0.713 15 K HN 0.106 nan 8.250 nan 0.000 0.442 19 E N 1.530 121.706 120.200 -0.039 0.000 2.568 19 E HA -0.133 4.219 4.350 0.002 0.000 0.262 19 E C 0.355 176.910 176.600 -0.075 0.000 0.961 19 E CA 0.575 56.947 56.400 -0.046 0.000 0.945 19 E CB 0.688 30.364 29.700 -0.039 0.000 0.924 19 E HN 0.209 nan 8.360 nan 0.000 0.467 20 D N 2.846 123.207 120.400 -0.064 0.000 2.106 20 D HA -0.161 4.481 4.640 0.002 0.000 0.191 20 D C 1.324 177.556 176.300 -0.114 0.000 0.997 20 D CA 2.083 56.042 54.000 -0.067 0.000 0.834 20 D CB 0.249 41.024 40.800 -0.042 0.000 0.956 20 D HN 0.511 nan 8.370 nan 0.000 0.448 21 T N 0.589 115.027 114.554 -0.193 0.000 2.788 21 T HA -0.134 4.217 4.350 0.002 0.000 0.268 21 T C 2.044 176.551 174.700 -0.322 0.000 1.044 21 T CA 0.897 62.827 62.100 -0.282 0.000 1.139 21 T CB -0.064 68.530 68.868 -0.457 0.000 0.867 21 T HN 0.016 nan 8.240 nan 0.000 0.454 22 R N 0.819 121.096 120.500 -0.373 0.000 2.091 22 R HA 0.040 4.381 4.340 0.002 0.000 0.238 22 R C 2.647 178.882 176.300 -0.109 0.000 1.136 22 R CA 1.339 57.303 56.100 -0.227 0.000 0.959 22 R CB -0.192 30.016 30.300 -0.153 0.000 0.856 22 R HN 0.319 nan 8.270 nan 0.000 0.437 23 R N 0.212 120.660 120.500 -0.087 0.000 2.080 23 R HA -0.143 4.198 4.340 0.002 0.000 0.236 23 R C 2.123 178.404 176.300 -0.032 0.000 1.137 23 R CA 2.073 58.151 56.100 -0.038 0.000 0.943 23 R CB -0.189 30.092 30.300 -0.032 0.000 0.846 23 R HN 0.160 nan 8.270 nan 0.000 0.431 24 K N 0.260 120.630 120.400 -0.051 0.000 2.063 24 K HA -0.159 4.162 4.320 0.002 0.000 0.208 24 K C 2.099 178.682 176.600 -0.028 0.000 1.048 24 K CA 1.477 57.742 56.287 -0.036 0.000 0.928 24 K CB -0.242 32.233 32.500 -0.042 0.000 0.713 24 K HN 0.202 nan 8.250 nan 0.000 0.442 25 I N 1.236 121.779 120.570 -0.045 0.000 2.142 25 I HA -0.312 3.859 4.170 0.002 0.000 0.240 25 I C 2.298 178.417 176.117 0.004 0.000 1.078 25 I CA 1.331 62.615 61.300 -0.026 0.000 1.343 25 I CB -0.357 37.614 38.000 -0.048 0.000 1.046 25 I HN 0.125 nan 8.210 nan 0.000 0.405 26 L N 0.499 121.732 121.223 0.017 0.000 2.042 26 L HA -0.264 4.077 4.340 0.002 0.000 0.210 26 L C 2.658 179.544 176.870 0.025 0.000 1.076 26 L CA 1.555 56.429 54.840 0.057 0.000 0.749 26 L CB -0.634 41.495 42.059 0.116 0.000 0.893 26 L HN 0.246 nan 8.230 nan 0.000 0.432 27 K N 0.468 120.873 120.400 0.009 0.000 2.032 27 K HA -0.192 4.129 4.320 0.002 0.000 0.209 27 K C 2.190 178.789 176.600 -0.002 0.000 1.048 27 K CA 1.314 57.598 56.287 -0.005 0.000 0.927 27 K CB -0.080 32.415 32.500 -0.007 0.000 0.712 27 K HN 0.215 nan 8.250 nan 0.000 0.441 28 L N 0.561 121.787 121.223 0.005 0.000 2.046 28 L HA -0.197 4.144 4.340 0.002 0.000 0.208 28 L C 2.079 178.962 176.870 0.022 0.000 1.077 28 L CA 0.571 55.418 54.840 0.013 0.000 0.747 28 L CB -0.274 41.793 42.059 0.014 0.000 0.896 28 L HN 0.230 nan 8.230 nan 0.000 0.432 29 L N -0.181 121.058 121.223 0.028 0.000 2.549 29 L HA -0.146 4.196 4.340 0.002 0.000 0.230 29 L C 2.481 179.364 176.870 0.021 0.000 1.162 29 L CA 1.400 56.265 54.840 0.043 0.000 0.834 29 L CB -0.967 41.131 42.059 0.064 0.000 0.947 29 L HN 0.188 nan 8.230 nan 0.000 0.452 30 R N -0.997 119.502 120.500 -0.002 0.000 2.115 30 R HA -0.063 4.279 4.340 0.002 0.000 0.226 30 R C 1.832 178.129 176.300 -0.004 0.000 1.100 30 R CA 0.844 56.931 56.100 -0.022 0.000 0.980 30 R CB -0.232 30.045 30.300 -0.039 0.000 0.875 30 R HN 0.459 nan 8.270 nan 0.000 0.445 31 N N 1.391 120.097 118.700 0.010 0.000 2.188 31 N HA -0.103 4.638 4.740 0.002 0.000 0.184 31 N C 0.089 175.614 175.510 0.024 0.000 1.018 31 N CA 1.368 54.428 53.050 0.017 0.000 0.858 31 N CB 0.139 38.640 38.487 0.022 0.000 0.989 31 N HN 0.322 nan 8.380 nan 0.000 0.426 32 K N -0.829 119.593 120.400 0.037 0.000 3.040 32 K HA 0.097 4.418 4.320 0.002 0.000 0.300 32 K C -0.959 175.692 176.600 0.084 0.000 1.092 32 K CA -0.874 55.443 56.287 0.050 0.000 0.831 32 K CB 1.135 33.667 32.500 0.053 0.000 1.469 32 K HN -0.071 nan 8.250 nan 0.000 0.365 36 I N 0.904 121.489 120.570 0.025 0.000 2.361 36 I HA -0.169 4.002 4.170 0.002 0.000 0.251 36 I C 2.692 178.812 176.117 0.005 0.000 1.133 36 I CA 1.594 62.907 61.300 0.021 0.000 1.413 36 I CB -0.397 37.640 38.000 0.061 0.000 1.073 36 I HN 0.714 nan 8.210 nan 0.000 0.424 37 S N 0.211 115.901 115.700 -0.016 0.000 2.345 37 S HA -0.219 4.253 4.470 0.002 0.000 0.220 37 S C 1.906 176.500 174.600 -0.010 0.000 1.031 37 S CA 1.224 59.415 58.200 -0.015 0.000 0.996 37 S CB -0.289 62.895 63.200 -0.027 0.000 0.882 37 S HN 0.460 nan 8.310 nan 0.000 0.445 38 Q N 0.557 120.344 119.800 -0.020 0.000 2.061 38 Q HA -0.105 4.236 4.340 0.002 0.000 0.204 38 Q C 2.097 178.102 176.000 0.009 0.000 0.984 38 Q CA 1.091 56.893 55.803 -0.002 0.000 0.846 38 Q CB -0.353 28.385 28.738 0.001 0.000 0.902 38 Q HN 0.298 nan 8.270 nan 0.000 0.421 39 L N 0.527 121.755 121.223 0.010 0.000 2.013 39 L HA -0.227 4.115 4.340 0.002 0.000 0.212 39 L C 2.527 179.407 176.870 0.017 0.000 1.073 39 L CA 1.870 56.719 54.840 0.014 0.000 0.753 39 L CB -1.709 40.356 42.059 0.010 0.000 0.890 39 L HN 0.279 nan 8.230 nan 0.000 0.432 40 S N -0.506 115.205 115.700 0.018 0.000 2.359 40 S HA -0.277 4.194 4.470 0.002 0.000 0.223 40 S C 1.985 176.596 174.600 0.019 0.000 1.039 40 S CA 1.886 60.099 58.200 0.023 0.000 1.042 40 S CB -0.105 63.107 63.200 0.020 0.000 0.915 40 S HN 0.435 nan 8.310 nan 0.000 0.439 41 E N 0.769 120.977 120.200 0.014 0.000 2.085 41 E HA -0.062 4.289 4.350 0.002 0.000 0.194 41 E C 1.841 178.450 176.600 0.015 0.000 0.994 41 E CA 1.588 57.996 56.400 0.013 0.000 0.801 41 E CB -0.435 29.272 29.700 0.012 0.000 0.743 41 E HN 0.724 nan 8.360 nan 0.000 0.453 42 I N -0.564 120.016 120.570 0.015 0.000 2.286 42 I HA -0.186 3.986 4.170 0.002 0.000 0.245 42 I C 1.414 177.539 176.117 0.013 0.000 1.104 42 I CA 0.403 61.712 61.300 0.015 0.000 1.397 42 I CB -0.023 37.987 38.000 0.016 0.000 1.072 42 I HN 0.119 nan 8.210 nan 0.000 0.417 43 L N 0.687 121.919 121.223 0.014 0.000 2.599 43 L HA 0.184 4.526 4.340 0.002 0.000 0.230 43 L C 1.661 178.542 176.870 0.018 0.000 1.141 43 L CA 0.749 55.597 54.840 0.013 0.000 0.877 43 L CB -1.222 40.845 42.059 0.014 0.000 1.009 43 L HN 0.407 nan 8.230 nan 0.000 0.447 44 G N -0.245 108.566 108.800 0.019 0.000 2.203 44 G HA2 -0.345 3.616 3.960 0.002 0.000 0.263 44 G HA3 -0.345 3.616 3.960 0.002 0.000 0.263 44 G C 0.504 175.420 174.900 0.026 0.000 1.012 44 G CA 0.606 45.718 45.100 0.019 0.000 0.749 44 G HN 0.305 nan 8.290 nan 0.000 0.512 45 K N 0.172 120.592 120.400 0.034 0.000 2.156 45 K HA 0.676 4.997 4.320 0.002 0.000 0.254 45 K C 0.731 177.358 176.600 0.045 0.000 0.950 45 K CA -0.359 55.958 56.287 0.049 0.000 0.849 45 K CB 1.042 33.588 32.500 0.076 0.000 1.100 45 K HN 0.040 nan 8.250 nan 0.000 0.434 46 T N 3.738 118.320 114.554 0.046 0.000 2.932 46 T HA 0.041 4.392 4.350 0.002 0.000 0.312 46 T C -1.674 173.050 174.700 0.041 0.000 1.071 46 T CA -0.987 61.135 62.100 0.036 0.000 1.128 46 T CB 0.581 69.469 68.868 0.033 0.000 0.984 46 T HN 0.347 nan 8.240 nan 0.000 0.549 47 P HA -0.136 nan 4.420 nan 0.000 0.215 47 P C 1.546 178.864 177.300 0.029 0.000 1.153 47 P CA 1.168 64.280 63.100 0.021 0.000 0.853 47 P CB 0.097 31.796 31.700 -0.003 0.000 0.788 48 Q N -1.143 118.664 119.800 0.010 0.000 2.124 48 Q HA -0.157 4.185 4.340 0.002 0.000 0.202 48 Q C 2.173 178.232 176.000 0.099 0.000 0.977 48 Q CA 2.051 57.855 55.803 0.002 0.000 0.850 48 Q CB -1.794 26.949 28.738 0.008 0.000 0.901 48 Q HN 0.193 nan 8.270 nan 0.000 0.429 49 T N 0.617 115.235 114.554 0.106 0.000 2.777 49 T HA -0.100 4.251 4.350 0.002 0.000 0.266 49 T C 1.837 176.550 174.700 0.021 0.000 1.040 49 T CA 1.019 63.169 62.100 0.082 0.000 1.141 49 T CB -0.137 68.763 68.868 0.053 0.000 0.868 49 T HN 0.219 nan 8.240 nan 0.000 0.444 50 I N 0.579 121.207 120.570 0.096 0.000 2.286 50 I HA -0.055 4.116 4.170 0.002 0.000 0.248 50 I C 2.229 178.361 176.117 0.026 0.000 1.115 50 I CA 1.287 62.658 61.300 0.118 0.000 1.392 50 I CB -1.532 36.514 38.000 0.077 0.000 1.065 50 I HN 0.422 nan 8.210 nan 0.000 0.418 51 Y N 1.882 122.111 120.300 -0.119 0.000 2.151 51 Y HA -0.314 4.237 4.550 0.002 0.000 0.284 51 Y C 2.746 178.512 175.900 -0.223 0.000 1.166 51 Y CA 2.184 60.163 58.100 -0.202 0.000 1.163 51 Y CB -0.707 37.585 38.460 -0.279 0.000 0.974 51 Y HN 0.297 nan 8.280 nan 0.000 0.511 52 H N -1.779 117.189 119.070 -0.170 0.000 2.389 52 H HA -0.122 4.435 4.556 0.002 0.000 0.299 52 H C 2.095 177.265 175.328 -0.265 0.000 1.081 52 H CA 1.512 57.397 56.048 -0.271 0.000 1.345 52 H CB -0.117 29.533 29.762 -0.186 0.000 1.393 52 H HN 0.383 nan 8.280 nan 0.000 0.520 53 H N 0.087 119.143 119.070 -0.024 0.000 2.293 53 H HA -0.120 4.437 4.556 0.001 0.000 0.300 53 H C 2.380 177.613 175.328 -0.158 0.000 1.082 53 H CA 1.150 57.156 56.048 -0.070 0.000 1.308 53 H CB -0.135 29.597 29.762 -0.050 0.000 1.375 53 H HN 0.270 nan 8.280 nan 0.000 0.495 54 I N 1.323 121.818 120.570 -0.124 0.000 2.208 54 I HA -0.204 3.967 4.170 0.002 0.000 0.245 54 I C 2.295 178.212 176.117 -0.333 0.000 1.097 54 I CA 1.104 62.205 61.300 -0.331 0.000 1.363 54 I CB -0.648 36.991 38.000 -0.601 0.000 1.051 54 I HN 0.242 nan 8.210 nan 0.000 0.413 55 E N 0.861 120.837 120.200 -0.373 0.000 2.058 55 E HA -0.245 4.107 4.350 0.002 0.000 0.194 55 E C 2.151 178.663 176.600 -0.146 0.000 0.997 55 E CA 1.296 57.513 56.400 -0.305 0.000 0.801 55 E CB -0.108 29.335 29.700 -0.428 0.000 0.746 55 E HN 0.315 nan 8.360 nan 0.000 0.450 56 K N 0.644 120.982 120.400 -0.103 0.000 2.026 56 K HA -0.057 4.264 4.320 0.002 0.000 0.208 56 K C 2.257 178.829 176.600 -0.046 0.000 1.048 56 K CA 0.714 56.973 56.287 -0.046 0.000 0.929 56 K CB -0.450 32.049 32.500 -0.001 0.000 0.713 56 K HN 0.063 nan 8.250 nan 0.000 0.439 57 L N 0.551 121.741 121.223 -0.055 0.000 2.083 57 L HA -0.191 4.150 4.340 0.002 0.000 0.209 57 L C 2.452 179.304 176.870 -0.029 0.000 1.083 57 L CA 1.294 56.105 54.840 -0.048 0.000 0.752 57 L CB -0.363 41.667 42.059 -0.049 0.000 0.899 57 L HN 0.199 nan 8.230 nan 0.000 0.433 58 K N 0.519 120.900 120.400 -0.032 0.000 2.025 58 K HA -0.248 4.074 4.320 0.002 0.000 0.207 58 K C 2.079 178.688 176.600 0.016 0.000 1.049 58 K CA 1.633 57.939 56.287 0.031 0.000 0.933 58 K CB -0.044 32.491 32.500 0.058 0.000 0.714 58 K HN 0.241 nan 8.250 nan 0.000 0.438 59 E N -0.319 119.875 120.200 -0.010 0.000 2.265 59 E HA -0.144 4.207 4.350 0.002 0.000 0.196 59 E C 1.105 177.696 176.600 -0.016 0.000 0.996 59 E CA 0.865 57.259 56.400 -0.009 0.000 0.832 59 E CB 0.009 29.698 29.700 -0.018 0.000 0.756 59 E HN 0.427 nan 8.360 nan 0.000 0.491 60 A N -0.139 122.664 122.820 -0.029 0.000 2.275 60 A HA 0.295 4.616 4.320 0.002 0.000 0.212 60 A C 1.617 179.168 177.584 -0.054 0.000 1.201 60 A CA 0.743 52.751 52.037 -0.048 0.000 0.843 60 A CB -0.217 18.741 19.000 -0.070 0.000 0.873 60 A HN 0.407 nan 8.150 nan 0.000 0.492 61 G N -0.784 108.004 108.800 -0.020 0.000 2.155 61 G HA2 -0.291 3.671 3.960 0.002 0.000 0.257 61 G HA3 -0.291 3.671 3.960 0.002 0.000 0.257 61 G C 0.800 175.699 174.900 -0.002 0.000 0.983 61 G CA 0.667 45.766 45.100 -0.001 0.000 0.676 61 G HN 0.466 nan 8.290 nan 0.000 0.528 62 L N -0.558 120.644 121.223 -0.034 0.000 2.270 62 L HA 0.294 4.636 4.340 0.002 0.000 0.210 62 L C 1.469 178.445 176.870 0.177 0.000 1.104 62 L CA 1.251 56.075 54.840 -0.026 0.000 0.804 62 L CB -0.102 41.870 42.059 -0.144 0.000 0.937 62 L HN 0.472 nan 8.230 nan 0.000 0.450 63 V N -2.650 117.345 119.914 0.136 0.000 3.130 63 V HA 0.692 4.813 4.120 0.002 0.000 0.310 63 V C -1.068 175.155 176.094 0.215 0.000 1.158 63 V CA -0.795 61.621 62.300 0.194 0.000 1.029 63 V CB 2.088 34.017 31.823 0.177 0.000 1.057 63 V HN 0.292 nan 8.190 nan 0.000 0.436 64 E N 0.471 120.822 120.200 0.252 0.000 2.430 64 E HA 0.673 5.025 4.350 0.002 0.000 0.279 64 E C -1.769 174.858 176.600 0.045 0.000 1.003 64 E CA -1.104 55.397 56.400 0.169 0.000 0.801 64 E CB 2.327 32.083 29.700 0.093 0.000 1.313 64 E HN 0.519 nan 8.360 nan 0.000 0.459 65 V N 2.951 122.784 119.914 -0.137 0.000 2.427 65 V HA 0.076 4.198 4.120 0.002 0.000 0.268 65 V C 0.849 176.858 176.094 -0.142 0.000 1.046 65 V CA -0.355 61.730 62.300 -0.358 0.000 0.970 65 V CB 0.785 32.404 31.823 -0.340 0.000 1.001 65 V HN 0.654 nan 8.190 nan 0.000 0.476 66 K N 4.541 124.882 120.400 -0.098 0.000 2.262 66 K HA 0.147 4.468 4.320 0.002 0.000 0.200 66 K C 0.691 177.269 176.600 -0.037 0.000 1.049 66 K CA 0.553 56.821 56.287 -0.033 0.000 0.979 66 K CB 0.219 32.721 32.500 0.004 0.000 0.773 66 K HN 0.879 nan 8.250 nan 0.000 0.474 67 R N -1.157 119.329 120.500 -0.024 0.000 3.062 67 R HA 0.162 4.503 4.340 0.002 0.000 0.279 67 R C -1.226 175.119 176.300 0.075 0.000 1.003 67 R CA -0.594 55.500 56.100 -0.011 0.000 0.872 67 R CB 0.267 30.526 30.300 -0.069 0.000 1.280 67 R HN -0.048 nan 8.270 nan 0.000 0.516 68 T N -1.840 112.753 114.554 0.065 0.000 2.932 68 T HA 0.709 5.061 4.350 0.002 0.000 0.289 68 T C -0.459 174.319 174.700 0.130 0.000 1.039 68 T CA -0.649 61.516 62.100 0.108 0.000 1.024 68 T CB 2.340 71.232 68.868 0.040 0.000 1.090 68 T HN 0.778 nan 8.240 nan 0.000 0.496 72 G N 2.930 111.743 108.800 0.022 0.000 2.652 72 G HA2 -0.397 3.565 3.960 0.002 0.000 0.278 72 G HA3 -0.397 3.565 3.960 0.002 0.000 0.278 72 G C 0.277 175.183 174.900 0.010 0.000 1.263 72 G CA 0.594 45.703 45.100 0.014 0.000 0.966 72 G HN 0.590 nan 8.290 nan 0.000 0.544 73 N N 0.835 119.538 118.700 0.006 0.000 2.230 73 N HA 0.434 5.175 4.740 0.002 0.000 0.202 73 N C 0.250 175.760 175.510 0.000 0.000 1.119 73 N CA 0.793 53.844 53.050 0.002 0.000 0.851 73 N CB 0.799 39.285 38.487 -0.001 0.000 0.990 73 N HN 0.915 nan 8.380 nan 0.000 0.497 74 L N 0.662 121.886 121.223 0.002 0.000 2.406 74 L HA 0.486 4.827 4.340 0.002 0.000 0.272 74 L C -1.250 175.624 176.870 0.007 0.000 0.980 74 L CA -0.867 53.973 54.840 -0.000 0.000 0.831 74 L CB 2.261 44.316 42.059 -0.008 0.000 1.253 74 L HN -0.198 nan 8.230 nan 0.000 0.406 75 V N 5.050 124.970 119.914 0.010 0.000 2.389 75 V HA 0.372 4.493 4.120 0.002 0.000 0.264 75 V C 0.191 176.295 176.094 0.017 0.000 1.049 75 V CA -0.329 61.983 62.300 0.019 0.000 0.932 75 V CB 0.710 32.545 31.823 0.020 0.000 1.011 75 V HN 0.761 nan 8.190 nan 0.000 0.475 76 E N 3.900 124.109 120.200 0.015 0.000 2.235 76 E HA 0.539 4.891 4.350 0.002 0.000 0.265 76 E C -0.867 175.725 176.600 -0.014 0.000 0.940 76 E CA -0.998 55.392 56.400 -0.016 0.000 0.819 76 E CB 2.409 32.054 29.700 -0.090 0.000 1.206 76 E HN 0.544 nan 8.360 nan 0.000 0.409 77 K N 1.460 121.839 120.400 -0.035 0.000 2.164 77 K HA 0.350 4.671 4.320 0.002 0.000 0.258 77 K C -1.231 175.272 176.600 -0.162 0.000 0.951 77 K CA -0.576 55.654 56.287 -0.093 0.000 0.844 77 K CB 1.020 33.392 32.500 -0.213 0.000 1.099 77 K HN 0.357 nan 8.250 nan 0.000 0.435 78 Y N 1.731 121.934 120.300 -0.161 0.000 2.335 78 Y HA 0.224 4.775 4.550 0.002 0.000 0.339 78 Y C -0.580 175.227 175.900 -0.156 0.000 0.987 78 Y CA -0.392 57.671 58.100 -0.063 0.000 1.140 78 Y CB 0.668 39.108 38.460 -0.033 0.000 1.173 78 Y HN 0.425 nan 8.280 nan 0.000 0.486 79 Y N 1.384 121.755 120.300 0.118 0.000 2.361 79 Y HA 0.679 5.230 4.550 0.003 0.000 0.332 79 Y C 0.688 176.643 175.900 0.091 0.000 1.101 79 Y CA -0.808 57.344 58.100 0.086 0.000 1.137 79 Y CB 1.881 40.369 38.460 0.047 0.000 1.207 79 Y HN 0.668 nan 8.280 nan 0.000 0.463 80 G N 2.253 111.186 108.800 0.221 0.000 2.612 80 G HA2 0.585 4.546 3.960 0.002 0.000 0.298 80 G HA3 0.585 4.546 3.960 0.002 0.000 0.298 80 G C -1.313 173.673 174.900 0.143 0.000 1.336 80 G CA -1.296 43.892 45.100 0.146 0.000 0.953 80 G HN 0.563 nan 8.290 nan 0.000 0.482 81 R N 0.290 120.851 120.500 0.102 0.000 2.734 81 R HA 0.227 4.568 4.340 0.002 0.000 0.266 81 R C 1.081 177.451 176.300 0.117 0.000 1.044 81 R CA 0.012 56.180 56.100 0.113 0.000 1.128 81 R CB 0.450 30.731 30.300 -0.031 0.000 1.010 81 R HN 0.456 nan 8.270 nan 0.000 0.461 82 T N 0.382 115.079 114.554 0.238 0.000 3.055 82 T HA 0.082 4.433 4.350 0.002 0.000 0.265 82 T C 0.166 174.950 174.700 0.139 0.000 1.111 82 T CA 1.173 63.399 62.100 0.210 0.000 1.118 82 T CB 0.217 69.251 68.868 0.277 0.000 0.909 82 T HN 0.715 nan 8.240 nan 0.000 0.501 83 A N -0.060 122.750 122.820 -0.017 0.000 2.589 83 A HA 0.506 4.827 4.320 0.002 0.000 0.296 83 A C 0.039 177.360 177.584 -0.437 0.000 1.062 83 A CA -0.673 51.251 52.037 -0.190 0.000 0.686 83 A CB 0.852 19.799 19.000 -0.089 0.000 1.282 83 A HN -0.005 nan 8.150 nan 0.000 0.404 84 D N -0.200 120.043 120.400 -0.262 0.000 2.144 84 D HA -0.007 4.634 4.640 0.002 0.000 0.199 84 D C 0.402 176.494 176.300 -0.345 0.000 0.984 84 D CA 1.975 55.833 54.000 -0.238 0.000 0.834 84 D CB 0.168 40.900 40.800 -0.113 0.000 0.955 84 D HN 0.272 nan 8.370 nan 0.000 0.465 85 V N 0.609 120.297 119.914 -0.377 0.000 2.760 85 V HA 0.299 4.420 4.120 0.002 0.000 0.309 85 V C -0.951 174.907 176.094 -0.393 0.000 1.077 85 V CA -0.849 61.219 62.300 -0.386 0.000 0.910 85 V CB 2.315 34.010 31.823 -0.213 0.000 1.008 85 V HN -0.178 nan 8.190 nan 0.000 0.424 86 F N 2.953 122.782 119.950 -0.202 0.000 2.480 86 F HA 0.721 5.249 4.527 0.002 0.000 0.329 86 F C -0.506 175.111 175.800 -0.305 0.000 1.091 86 F CA -1.197 56.721 58.000 -0.136 0.000 0.972 86 F CB 1.595 40.553 39.000 -0.070 0.000 1.150 86 F HN 0.322 nan 8.300 nan 0.000 0.467 87 Y N 3.444 123.893 120.300 0.249 0.000 2.376 87 Y HA 0.649 5.201 4.550 0.002 0.000 0.340 87 Y C 0.043 176.039 175.900 0.160 0.000 0.965 87 Y CA -1.174 57.023 58.100 0.162 0.000 1.078 87 Y CB 1.838 40.364 38.460 0.111 0.000 1.193 87 Y HN 0.484 nan 8.280 nan 0.000 0.452 88 I N 0.149 120.918 120.570 0.331 0.000 2.957 88 I HA 0.731 4.902 4.170 0.002 0.000 0.310 88 I C -1.286 175.042 176.117 0.351 0.000 1.063 88 I CA -1.021 60.431 61.300 0.253 0.000 1.033 88 I CB 2.553 40.650 38.000 0.160 0.000 1.230 88 I HN 0.487 nan 8.210 nan 0.000 0.447 89 N N 3.470 122.275 118.700 0.174 0.000 2.540 89 N HA 0.426 5.168 4.740 0.002 0.000 0.275 89 N C -0.213 175.221 175.510 -0.127 0.000 1.053 89 N CA -0.643 52.479 53.050 0.120 0.000 0.876 89 N CB 1.541 40.117 38.487 0.147 0.000 1.284 89 N HN 0.833 nan 8.380 nan 0.000 0.518 90 L N 2.111 123.053 121.223 -0.469 0.000 2.552 90 L HA 0.098 4.440 4.340 0.002 0.000 0.227 90 L C -0.072 176.442 176.870 -0.594 0.000 1.146 90 L CA 0.625 55.134 54.840 -0.551 0.000 0.858 90 L CB -0.211 41.364 42.059 -0.806 0.000 0.969 90 L HN 0.533 nan 8.230 nan 0.000 0.451 91 Y N -0.177 119.952 120.300 -0.285 0.000 2.696 91 Y HA 0.300 4.851 4.550 0.002 0.000 0.378 91 Y C 0.684 176.527 175.900 -0.095 0.000 1.012 91 Y CA -0.359 57.643 58.100 -0.163 0.000 1.396 91 Y CB -0.008 38.380 38.460 -0.119 0.000 1.415 91 Y HN 0.003 nan 8.280 nan 0.000 0.569 92 L N 0.019 121.223 121.223 -0.032 0.000 2.791 92 L HA 0.374 4.715 4.340 0.002 0.000 0.239 92 L C 1.508 178.359 176.870 -0.031 0.000 1.203 92 L CA 0.197 55.029 54.840 -0.014 0.000 1.002 92 L CB 0.088 42.132 42.059 -0.026 0.000 1.295 92 L HN 0.667 nan 8.230 nan 0.000 0.504 93 G N -0.123 108.651 108.800 -0.044 0.000 2.184 93 G HA2 -0.315 3.647 3.960 0.002 0.000 0.264 93 G HA3 -0.315 3.647 3.960 0.002 0.000 0.264 93 G C 0.204 175.060 174.900 -0.074 0.000 0.975 93 G CA 0.312 45.382 45.100 -0.050 0.000 0.642 93 G HN 0.518 nan 8.290 nan 0.000 0.536 94 D N 0.705 121.048 120.400 -0.095 0.000 2.339 94 D HA 0.209 4.851 4.640 0.002 0.000 0.256 94 D C 1.228 177.454 176.300 -0.123 0.000 1.214 94 D CA 0.216 54.162 54.000 -0.090 0.000 0.877 94 D CB 0.672 41.419 40.800 -0.087 0.000 1.111 94 D HN 0.454 nan 8.370 nan 0.000 0.478 95 E N 3.234 123.384 120.200 -0.084 0.000 2.049 95 E HA -0.285 4.066 4.350 0.002 0.000 0.198 95 E C 1.552 178.121 176.600 -0.051 0.000 1.007 95 E CA 1.478 57.827 56.400 -0.084 0.000 0.809 95 E CB 0.112 29.828 29.700 0.025 0.000 0.749 95 E HN 0.725 nan 8.360 nan 0.000 0.450 96 E N 0.153 120.364 120.200 0.019 0.000 2.110 96 E HA -0.204 4.147 4.350 0.002 0.000 0.193 96 E C 2.240 178.824 176.600 -0.026 0.000 0.988 96 E CA 0.905 57.342 56.400 0.061 0.000 0.804 96 E CB -0.093 29.622 29.700 0.024 0.000 0.745 96 E HN 0.347 nan 8.360 nan 0.000 0.458 97 L N 0.302 121.455 121.223 -0.117 0.000 2.093 97 L HA -0.151 4.190 4.340 0.002 0.000 0.208 97 L C 2.763 179.447 176.870 -0.309 0.000 1.085 97 L CA 0.789 55.512 54.840 -0.195 0.000 0.755 97 L CB -0.347 41.577 42.059 -0.225 0.000 0.904 97 L HN 0.127 nan 8.230 nan 0.000 0.435 98 R N -0.499 119.768 120.500 -0.389 0.000 2.096 98 R HA -0.176 4.166 4.340 0.002 0.000 0.235 98 R C 2.053 178.101 176.300 -0.420 0.000 1.127 98 R CA 1.417 57.195 56.100 -0.536 0.000 0.968 98 R CB -0.861 29.088 30.300 -0.584 0.000 0.861 98 R HN 0.354 nan 8.270 nan 0.000 0.440 99 Y N 0.285 120.502 120.300 -0.139 0.000 2.439 99 Y HA 0.033 4.584 4.550 0.002 0.000 0.292 99 Y C 2.250 178.098 175.900 -0.087 0.000 1.130 99 Y CA 0.223 58.269 58.100 -0.090 0.000 1.254 99 Y CB -0.354 38.067 38.460 -0.066 0.000 1.000 99 Y HN -0.038 nan 8.280 nan 0.000 0.554 100 I N -0.949 119.627 120.570 0.009 0.000 2.286 100 I HA -0.251 3.920 4.170 0.002 0.000 0.245 100 I C 2.509 178.598 176.117 -0.046 0.000 1.104 100 I CA 0.992 62.280 61.300 -0.020 0.000 1.397 100 I CB -0.446 37.520 38.000 -0.056 0.000 1.072 100 I HN 0.154 nan 8.210 nan 0.000 0.417 101 A N 0.783 123.525 122.820 -0.129 0.000 1.883 101 A HA -0.244 4.077 4.320 0.002 0.000 0.217 101 A C 2.338 179.915 177.584 -0.012 0.000 1.186 101 A CA 1.717 53.686 52.037 -0.113 0.000 0.624 101 A CB -0.579 18.233 19.000 -0.314 0.000 0.822 101 A HN 0.279 nan 8.150 nan 0.000 0.444 102 R N -0.353 120.140 120.500 -0.012 0.000 2.148 102 R HA -0.030 4.312 4.340 0.002 0.000 0.227 102 R C 2.464 178.800 176.300 0.059 0.000 1.103 102 R CA 1.332 57.462 56.100 0.051 0.000 0.983 102 R CB -0.192 30.160 30.300 0.086 0.000 0.874 102 R HN 0.535 nan 8.270 nan 0.000 0.451 103 S N 0.122 115.852 115.700 0.050 0.000 2.368 103 S HA -0.093 4.379 4.470 0.002 0.000 0.224 103 S C 1.736 176.347 174.600 0.018 0.000 1.029 103 S CA 1.108 59.329 58.200 0.034 0.000 0.988 103 S CB -0.065 63.150 63.200 0.025 0.000 0.838 103 S HN 0.304 nan 8.310 nan 0.000 0.462 104 R N 0.803 121.314 120.500 0.019 0.000 2.075 104 R HA 0.113 4.454 4.340 0.002 0.000 0.232 104 R C 2.143 178.451 176.300 0.014 0.000 1.126 104 R CA 0.955 57.065 56.100 0.016 0.000 0.963 104 R CB -0.431 29.889 30.300 0.033 0.000 0.858 104 R HN 0.328 nan 8.270 nan 0.000 0.435 105 L N 0.663 121.908 121.223 0.037 0.000 2.201 105 L HA -0.136 4.205 4.340 0.002 0.000 0.212 105 L C 2.089 178.964 176.870 0.008 0.000 1.105 105 L CA 1.251 56.114 54.840 0.039 0.000 0.775 105 L CB -0.247 41.861 42.059 0.081 0.000 0.913 105 L HN 0.146 nan 8.230 nan 0.000 0.440 106 K N -0.659 119.751 120.400 0.016 0.000 2.155 106 K HA -0.065 4.256 4.320 0.002 0.000 0.203 106 K C 2.070 178.648 176.600 -0.036 0.000 1.052 106 K CA 1.332 57.627 56.287 0.013 0.000 0.948 106 K CB -0.114 32.405 32.500 0.032 0.000 0.728 106 K HN 0.212 nan 8.250 nan 0.000 0.448 107 T N 1.437 115.960 114.554 -0.051 0.000 2.746 107 T HA -0.133 4.218 4.350 0.002 0.000 0.267 107 T C 1.684 176.283 174.700 -0.169 0.000 1.039 107 T CA 1.376 63.429 62.100 -0.078 0.000 1.142 107 T CB -0.032 68.802 68.868 -0.057 0.000 0.866 107 T HN 0.181 nan 8.240 nan 0.000 0.444 108 K N 0.263 120.516 120.400 -0.245 0.000 2.217 108 K HA 0.163 4.484 4.320 0.002 0.000 0.202 108 K C 2.043 178.041 176.600 -1.003 0.000 1.051 108 K CA 0.665 56.623 56.287 -0.547 0.000 0.952 108 K CB -0.133 32.096 32.500 -0.451 0.000 0.736 108 K HN 0.322 nan 8.250 nan 0.000 0.453 109 I N 1.074 121.360 120.570 -0.474 0.000 2.353 109 I HA -0.252 3.919 4.170 0.002 0.000 0.248 109 I C 1.394 177.508 176.117 -0.004 0.000 1.119 109 I CA 1.025 62.249 61.300 -0.127 0.000 1.417 109 I CB -0.093 38.020 38.000 0.189 0.000 1.078 109 I HN 0.161 nan 8.210 nan 0.000 0.421 110 D N 0.961 121.319 120.400 -0.070 0.000 2.144 110 D HA -0.143 4.499 4.640 0.002 0.000 0.199 110 D C 2.267 178.552 176.300 -0.023 0.000 0.984 110 D CA 1.334 55.324 54.000 -0.017 0.000 0.834 110 D CB -0.095 40.687 40.800 -0.030 0.000 0.955 110 D HN 0.346 nan 8.370 nan 0.000 0.465 111 I N 0.525 121.009 120.570 -0.143 0.000 2.226 111 I HA -0.266 3.905 4.170 0.002 0.000 0.245 111 I C 2.130 178.293 176.117 0.077 0.000 1.100 111 I CA 0.754 61.996 61.300 -0.097 0.000 1.374 111 I CB -0.213 37.659 38.000 -0.213 0.000 1.057 111 I HN -0.114 nan 8.210 nan 0.000 0.413 112 F N 1.458 121.489 119.950 0.134 0.000 2.075 112 F HA -0.188 4.341 4.527 0.003 0.000 0.297 112 F C 2.512 178.506 175.800 0.324 0.000 1.113 112 F CA 1.223 59.348 58.000 0.208 0.000 1.218 112 F CB -1.219 37.928 39.000 0.245 0.000 0.984 112 F HN -0.064 nan 8.300 nan 0.000 0.472 113 K N -0.205 120.444 120.400 0.414 0.000 2.063 113 K HA -0.214 4.108 4.320 0.002 0.000 0.208 113 K C 2.220 178.908 176.600 0.147 0.000 1.048 113 K CA 1.417 57.810 56.287 0.176 0.000 0.928 113 K CB -0.279 32.231 32.500 0.017 0.000 0.713 113 K HN -0.021 nan 8.250 nan 0.000 0.442 114 R N 1.499 122.080 120.500 0.135 0.000 2.120 114 R HA -0.048 4.294 4.340 0.002 0.000 0.234 114 R C 1.638 178.016 176.300 0.129 0.000 1.123 114 R CA 1.174 57.332 56.100 0.097 0.000 0.975 114 R CB -0.314 30.026 30.300 0.067 0.000 0.866 114 R HN 0.155 nan 8.270 nan 0.000 0.446 115 L N -1.045 120.310 121.223 0.220 0.000 2.591 115 L HA 0.252 4.593 4.340 0.002 0.000 0.228 115 L C 1.032 178.023 176.870 0.201 0.000 1.133 115 L CA 0.534 55.522 54.840 0.247 0.000 0.880 115 L CB 0.190 42.481 42.059 0.386 0.000 1.033 115 L HN 0.585 nan 8.230 nan 0.000 0.450 116 G N -1.464 107.439 108.800 0.171 0.000 2.176 116 G HA2 -0.303 3.658 3.960 0.002 0.000 0.232 116 G HA3 -0.303 3.658 3.960 0.002 0.000 0.232 116 G C -0.029 174.890 174.900 0.032 0.000 0.986 116 G CA -0.574 44.559 45.100 0.055 0.000 0.643 116 G HN 0.231 nan 8.290 nan 0.000 0.522 117 Y N 1.585 121.972 120.300 0.144 0.000 2.335 117 Y HA 0.505 5.055 4.550 0.001 0.000 0.331 117 Y C 1.106 177.070 175.900 0.107 0.000 1.094 117 Y CA 0.164 58.389 58.100 0.210 0.000 1.253 117 Y CB 0.792 39.475 38.460 0.371 0.000 1.203 117 Y HN 0.227 nan 8.280 nan 0.000 0.508 118 Q N 4.973 124.889 119.800 0.194 0.000 2.312 118 Q HA 0.637 4.979 4.340 0.002 0.000 0.263 118 Q C -1.322 174.738 176.000 0.100 0.000 0.995 118 Q CA -0.741 55.030 55.803 -0.053 0.000 0.853 118 Q CB 2.063 30.783 28.738 -0.031 0.000 1.300 118 Q HN 0.646 nan 8.270 nan 0.000 0.448 119 F N -1.921 118.077 119.950 0.079 0.000 2.900 119 F HA 0.301 4.830 4.527 0.002 0.000 0.321 119 F C -1.113 174.720 175.800 0.056 0.000 1.160 119 F CA -1.298 56.739 58.000 0.061 0.000 0.890 119 F CB 0.901 39.939 39.000 0.063 0.000 1.334 119 F HN 0.210 nan 8.300 nan 0.000 0.459 120 E N 2.437 122.833 120.200 0.327 0.000 1.996 120 E HA 0.090 4.441 4.350 0.002 0.000 0.280 120 E C 0.936 177.739 176.600 0.338 0.000 1.092 120 E CA 0.122 56.649 56.400 0.212 0.000 0.862 120 E CB 0.823 30.604 29.700 0.136 0.000 1.066 120 E HN 0.786 nan 8.360 nan 0.000 0.396 121 E N 4.445 124.837 120.200 0.320 0.000 2.171 121 E HA -0.284 4.068 4.350 0.002 0.000 0.197 121 E C 0.595 177.326 176.600 0.219 0.000 0.997 121 E CA 1.017 57.637 56.400 0.366 0.000 0.810 121 E CB -0.058 29.784 29.700 0.237 0.000 0.738 121 E HN 0.392 nan 8.360 nan 0.000 0.467 122 N N 1.259 120.048 118.700 0.148 0.000 2.084 122 N HA -0.168 4.574 4.740 0.002 0.000 0.190 122 N C 1.884 177.450 175.510 0.093 0.000 1.030 122 N CA 1.406 54.519 53.050 0.104 0.000 0.849 122 N CB -0.261 38.272 38.487 0.078 0.000 1.012 122 N HN 0.448 nan 8.380 nan 0.000 0.423 123 E N 1.128 121.385 120.200 0.094 0.000 2.047 123 E HA -0.095 4.257 4.350 0.002 0.000 0.191 123 E C 2.191 178.818 176.600 0.045 0.000 0.987 123 E CA 0.377 56.815 56.400 0.063 0.000 0.799 123 E CB -0.009 29.726 29.700 0.059 0.000 0.752 123 E HN 0.210 nan 8.360 nan 0.000 0.449 124 L N 0.804 122.060 121.223 0.055 0.000 1.989 124 L HA -0.217 4.124 4.340 0.002 0.000 0.211 124 L C 2.696 179.578 176.870 0.020 0.000 1.071 124 L CA 1.119 55.946 54.840 -0.021 0.000 0.749 124 L CB -0.378 41.609 42.059 -0.121 0.000 0.890 124 L HN 0.309 nan 8.230 nan 0.000 0.431 125 L N 0.655 121.922 121.223 0.074 0.000 2.043 125 L HA -0.277 4.065 4.340 0.002 0.000 0.212 125 L C 2.235 179.144 176.870 0.065 0.000 1.075 125 L CA 1.887 56.776 54.840 0.081 0.000 0.752 125 L CB -0.923 41.194 42.059 0.097 0.000 0.891 125 L HN 0.336 nan 8.230 nan 0.000 0.432 126 N N -0.151 118.581 118.700 0.055 0.000 2.084 126 N HA -0.093 4.648 4.740 0.002 0.000 0.190 126 N C 1.127 176.654 175.510 0.029 0.000 1.030 126 N CA 1.161 54.238 53.050 0.045 0.000 0.849 126 N CB -0.356 38.153 38.487 0.038 0.000 1.012 126 N HN 0.361 nan 8.380 nan 0.000 0.423 133 Q N 1.397 120.877 119.800 -0.533 0.000 2.079 133 Q HA -0.050 4.291 4.340 0.002 0.000 0.200 133 Q C 1.604 177.405 176.000 -0.331 0.000 0.974 133 Q CA 1.369 56.571 55.803 -1.001 0.000 0.840 133 Q CB -0.063 28.164 28.738 -0.851 0.000 0.898 133 Q HN 0.313 nan 8.270 nan 0.000 0.430 134 K N 0.645 120.948 120.400 -0.162 0.000 2.057 134 K HA -0.164 4.157 4.320 0.002 0.000 0.207 134 K C 1.926 178.444 176.600 -0.137 0.000 1.049 134 K CA 1.604 57.832 56.287 -0.097 0.000 0.931 134 K CB -0.153 32.344 32.500 -0.005 0.000 0.714 134 K HN 0.444 nan 8.250 nan 0.000 0.440 135 E N -0.130 119.991 120.200 -0.132 0.000 2.051 135 E HA -0.134 4.217 4.350 0.002 0.000 0.192 135 E C 2.084 178.588 176.600 -0.159 0.000 0.991 135 E CA 0.983 57.270 56.400 -0.189 0.000 0.799 135 E CB -0.237 29.356 29.700 -0.179 0.000 0.748 135 E HN 0.197 nan 8.360 nan 0.000 0.449 136 F N 1.732 121.614 119.950 -0.114 0.000 2.134 136 F HA -0.183 4.345 4.527 0.002 0.000 0.299 136 F C 2.111 177.886 175.800 -0.040 0.000 1.097 136 F CA 1.247 59.227 58.000 -0.033 0.000 1.264 136 F CB -0.042 38.980 39.000 0.037 0.000 1.001 136 F HN -0.064 nan 8.300 nan 0.000 0.479 137 D N -0.095 120.367 120.400 0.104 0.000 2.144 137 D HA -0.133 4.508 4.640 0.002 0.000 0.199 137 D C 2.280 178.570 176.300 -0.018 0.000 0.984 137 D CA 1.331 55.354 54.000 0.039 0.000 0.834 137 D CB -0.525 40.274 40.800 -0.002 0.000 0.955 137 D HN 0.253 nan 8.370 nan 0.000 0.465 138 A N 0.118 122.896 122.820 -0.070 0.000 1.897 138 A HA -0.111 4.210 4.320 0.002 0.000 0.215 138 A C 2.344 179.862 177.584 -0.109 0.000 1.181 138 A CA 1.761 53.734 52.037 -0.106 0.000 0.620 138 A CB -0.758 18.143 19.000 -0.165 0.000 0.821 138 A HN 0.182 nan 8.150 nan 0.000 0.443 139 T N -0.450 114.033 114.554 -0.119 0.000 2.821 139 T HA -0.085 4.266 4.350 0.002 0.000 0.267 139 T C 1.852 176.446 174.700 -0.176 0.000 1.046 139 T CA 1.460 63.464 62.100 -0.161 0.000 1.139 139 T CB -0.283 68.494 68.868 -0.151 0.000 0.871 139 T HN 0.129 nan 8.240 nan 0.000 0.454 140 V N 1.561 121.442 119.914 -0.054 0.000 2.358 140 V HA -0.111 4.010 4.120 0.002 0.000 0.246 140 V C 2.802 178.867 176.094 -0.048 0.000 1.047 140 V CA 1.333 63.621 62.300 -0.020 0.000 1.035 140 V CB -0.500 31.368 31.823 0.075 0.000 0.658 140 V HN 0.269 nan 8.190 nan 0.000 0.452 141 R N 0.553 121.029 120.500 -0.040 0.000 2.083 141 R HA -0.179 4.163 4.340 0.002 0.000 0.237 141 R C 2.261 178.540 176.300 -0.035 0.000 1.137 141 R CA 2.565 58.645 56.100 -0.033 0.000 0.951 141 R CB -0.756 29.518 30.300 -0.043 0.000 0.851 141 R HN 0.661 nan 8.270 nan 0.000 0.434 142 I N -0.119 120.408 120.570 -0.072 0.000 2.584 142 I HA -0.074 4.097 4.170 0.002 0.000 0.255 142 I C 1.929 178.008 176.117 -0.063 0.000 1.145 142 I CA 1.714 62.988 61.300 -0.044 0.000 1.462 142 I CB -0.383 37.578 38.000 -0.065 0.000 1.102 142 I HN 0.092 nan 8.210 nan 0.000 0.433 143 S N 0.478 116.050 115.700 -0.213 0.000 2.447 143 S HA -0.095 4.377 4.470 0.002 0.000 0.233 143 S C 1.927 176.461 174.600 -0.111 0.000 1.006 143 S CA 0.825 58.835 58.200 -0.316 0.000 0.957 143 S CB -0.653 62.056 63.200 -0.819 0.000 0.773 143 S HN 0.576 nan 8.310 nan 0.000 0.507 144 K N 0.047 120.424 120.400 -0.039 0.000 2.062 144 K HA -0.019 4.302 4.320 0.002 0.000 0.205 144 K C 1.983 178.611 176.600 0.047 0.000 1.051 144 K CA 1.399 57.698 56.287 0.020 0.000 0.941 144 K CB -0.372 32.151 32.500 0.038 0.000 0.719 144 K HN 0.548 nan 8.250 nan 0.000 0.440 145 Y N 1.372 121.644 120.300 -0.047 0.000 2.274 145 Y HA -0.202 4.349 4.550 0.002 0.000 0.290 145 Y C 1.815 177.696 175.900 -0.032 0.000 1.145 145 Y CA 0.927 59.005 58.100 -0.035 0.000 1.203 145 Y CB 0.164 38.599 38.460 -0.042 0.000 0.984 145 Y HN -0.057 nan 8.280 nan 0.000 0.533 146 I N 0.701 121.222 120.570 -0.081 0.000 2.252 146 I HA -0.255 3.916 4.170 0.002 0.000 0.245 146 I C 2.370 178.413 176.117 -0.123 0.000 1.102 146 I CA 1.600 62.821 61.300 -0.132 0.000 1.385 146 I CB -1.396 36.570 38.000 -0.056 0.000 1.064 146 I HN 0.384 nan 8.210 nan 0.000 0.414 147 E N 1.358 121.520 120.200 -0.064 0.000 2.130 147 E HA -0.267 4.084 4.350 0.002 0.000 0.196 147 E C 1.877 178.444 176.600 -0.055 0.000 0.998 147 E CA 1.713 58.099 56.400 -0.025 0.000 0.806 147 E CB 0.074 29.784 29.700 0.018 0.000 0.738 147 E HN 0.700 nan 8.360 nan 0.000 0.459 148 E N -0.670 119.465 120.200 -0.107 0.000 2.442 148 E HA -0.053 4.299 4.350 0.002 0.000 0.195 148 E C 1.222 177.722 176.600 -0.167 0.000 1.030 148 E CA 0.369 56.701 56.400 -0.112 0.000 0.869 148 E CB 0.251 29.894 29.700 -0.095 0.000 0.857 148 E HN -0.097 nan 8.360 nan 0.000 0.505 149 K N 0.936 121.190 120.400 -0.244 0.000 2.514 149 K HA 0.172 4.494 4.320 0.002 0.000 0.207 149 K C 0.796 177.324 176.600 -0.121 0.000 1.035 149 K CA -0.068 56.078 56.287 -0.234 0.000 1.113 149 K CB 0.458 32.709 32.500 -0.415 0.000 0.846 149 K HN 0.154 nan 8.250 nan 0.000 0.491 150 E N 0.544 120.698 120.200 -0.077 0.000 2.130 150 E HA -0.222 4.130 4.350 0.002 0.000 0.196 150 E C 0.723 177.323 176.600 -0.001 0.000 0.998 150 E CA 1.274 57.660 56.400 -0.025 0.000 0.806 150 E CB 0.126 29.821 29.700 -0.009 0.000 0.738 150 E HN 0.310 nan 8.360 nan 0.000 0.459 151 D N 0.053 120.447 120.400 -0.010 0.000 2.182 151 D HA -0.141 4.500 4.640 0.002 0.000 0.201 151 D C 1.598 177.912 176.300 0.023 0.000 0.986 151 D CA 1.143 55.146 54.000 0.005 0.000 0.847 151 D CB -0.120 40.678 40.800 -0.004 0.000 0.942 151 D HN 0.176 nan 8.370 nan 0.000 0.467 152 A N -0.470 122.360 122.820 0.017 0.000 2.206 152 A HA 0.033 4.354 4.320 0.002 0.000 0.211 152 A C 1.526 179.185 177.584 0.125 0.000 1.158 152 A CA 0.438 52.504 52.037 0.049 0.000 0.761 152 A CB 0.043 19.053 19.000 0.016 0.000 0.801 152 A HN 0.125 nan 8.150 nan 0.000 0.473 153 L N -0.644 120.657 121.223 0.130 0.000 2.906 153 L HA 0.135 4.476 4.340 0.002 0.000 0.255 153 L C 1.889 178.924 176.870 0.275 0.000 1.166 153 L CA 0.487 55.493 54.840 0.276 0.000 0.977 153 L CB 0.143 42.279 42.059 0.129 0.000 1.313 153 L HN 0.433 nan 8.230 nan 0.000 0.549 154 K N -0.189 120.290 120.400 0.132 0.000 2.228 154 K HA -0.190 4.131 4.320 0.002 0.000 0.205 154 K C 0.477 177.090 176.600 0.022 0.000 1.045 154 K CA 1.703 58.029 56.287 0.065 0.000 0.931 154 K CB -0.417 32.099 32.500 0.026 0.000 0.727 154 K HN 0.413 nan 8.250 nan 0.000 0.458 155 D N 0.176 120.552 120.400 -0.039 0.000 2.319 155 D HA 0.021 4.662 4.640 0.002 0.000 0.230 155 D C -0.319 175.659 176.300 -0.536 0.000 1.094 155 D CA -0.046 53.780 54.000 -0.289 0.000 0.856 155 D CB -0.219 40.335 40.800 -0.409 0.000 0.915 155 D HN 0.133 nan 8.370 nan 0.000 0.517 156 F N 1.146 121.100 119.950 0.008 0.000 2.561 156 F HA 0.277 4.806 4.527 0.002 0.000 0.321 156 F C 0.884 176.696 175.800 0.019 0.000 1.065 156 F CA -1.327 56.682 58.000 0.016 0.000 0.934 156 F CB 1.711 40.724 39.000 0.023 0.000 1.215 156 F HN -0.223 nan 8.300 nan 0.000 0.471 157 S N 0.893 116.719 115.700 0.211 0.000 2.585 157 S HA 0.146 4.617 4.470 0.002 0.000 0.273 157 S C 0.701 175.385 174.600 0.139 0.000 1.339 157 S CA -0.740 57.538 58.200 0.131 0.000 1.028 157 S CB 0.691 63.955 63.200 0.107 0.000 0.906 157 S HN 0.634 nan 8.310 nan 0.000 0.528 158 N N 1.398 120.152 118.700 0.089 0.000 2.309 158 N HA -0.133 4.609 4.740 0.002 0.000 0.182 158 N C 1.634 177.194 175.510 0.084 0.000 1.018 158 N CA 1.369 54.461 53.050 0.071 0.000 0.876 158 N CB -0.465 38.036 38.487 0.023 0.000 0.972 158 N HN 0.946 nan 8.380 nan 0.000 0.434 159 E N 1.165 121.429 120.200 0.107 0.000 2.047 159 E HA -0.167 4.185 4.350 0.002 0.000 0.191 159 E C 0.771 177.535 176.600 0.274 0.000 0.987 159 E CA 1.144 57.644 56.400 0.166 0.000 0.799 159 E CB 0.077 29.883 29.700 0.176 0.000 0.752 159 E HN 0.161 nan 8.360 nan 0.000 0.449 160 D N 0.703 121.236 120.400 0.223 0.000 2.117 160 D HA -0.143 4.499 4.640 0.002 0.000 0.197 160 D C 2.166 178.566 176.300 0.166 0.000 0.987 160 D CA 1.116 55.245 54.000 0.215 0.000 0.829 160 D CB -0.151 40.769 40.800 0.200 0.000 0.961 160 D HN 0.360 nan 8.370 nan 0.000 0.460 161 I N 0.844 121.487 120.570 0.121 0.000 2.226 161 I HA -0.223 3.948 4.170 0.002 0.000 0.245 161 I C 2.509 178.683 176.117 0.096 0.000 1.100 161 I CA 0.686 62.027 61.300 0.068 0.000 1.374 161 I CB -0.149 37.893 38.000 0.070 0.000 1.057 161 I HN -0.059 nan 8.210 nan 0.000 0.413 162 I N 0.217 120.846 120.570 0.099 0.000 2.163 162 I HA -0.340 3.831 4.170 0.002 0.000 0.243 162 I C 2.485 178.607 176.117 0.008 0.000 1.085 162 I CA 1.798 63.133 61.300 0.058 0.000 1.347 162 I CB -0.564 37.398 38.000 -0.064 0.000 1.044 162 I HN 0.258 nan 8.210 nan 0.000 0.408 163 H N 0.111 119.242 119.070 0.101 0.000 2.457 163 H HA -0.053 4.504 4.556 0.002 0.000 0.294 163 H C 2.227 177.690 175.328 0.225 0.000 1.064 163 H CA 1.215 57.339 56.048 0.128 0.000 1.330 163 H CB -0.054 29.806 29.762 0.163 0.000 1.395 163 H HN 0.360 nan 8.280 nan 0.000 0.541 164 A N 0.628 123.615 122.820 0.278 0.000 1.898 164 A HA -0.104 4.217 4.320 0.002 0.000 0.216 164 A C 2.268 179.955 177.584 0.171 0.000 1.181 164 A CA 1.191 53.364 52.037 0.226 0.000 0.620 164 A CB -0.552 18.485 19.000 0.062 0.000 0.819 164 A HN 0.352 nan 8.150 nan 0.000 0.442 165 I N -0.229 120.392 120.570 0.086 0.000 2.286 165 I HA -0.281 3.891 4.170 0.002 0.000 0.248 165 I C 2.445 178.558 176.117 -0.008 0.000 1.115 165 I CA 1.583 62.887 61.300 0.007 0.000 1.392 165 I CB -0.462 37.504 38.000 -0.057 0.000 1.065 165 I HN 0.452 nan 8.210 nan 0.000 0.418 166 E N 0.095 120.291 120.200 -0.008 0.000 2.058 166 E HA -0.249 4.102 4.350 0.002 0.000 0.194 166 E C 2.045 178.574 176.600 -0.119 0.000 0.997 166 E CA 1.754 58.085 56.400 -0.115 0.000 0.801 166 E CB -0.233 29.347 29.700 -0.199 0.000 0.746 166 E HN 0.493 nan 8.360 nan 0.000 0.450 167 W N 1.121 122.413 121.300 -0.014 0.000 2.355 167 W HA -0.122 4.540 4.660 0.003 0.000 0.309 167 W C 2.176 178.669 176.519 -0.044 0.000 1.206 167 W CA 0.599 57.932 57.345 -0.020 0.000 1.284 167 W CB -0.386 29.070 29.460 -0.008 0.000 1.145 167 W HN 0.029 nan 8.180 nan 0.000 0.502 168 L N -0.531 120.804 121.223 0.186 0.000 2.083 168 L HA -0.242 4.099 4.340 0.002 0.000 0.209 168 L C 2.630 179.499 176.870 -0.002 0.000 1.083 168 L CA 1.526 56.408 54.840 0.070 0.000 0.752 168 L CB -1.123 40.957 42.059 0.035 0.000 0.899 168 L HN -0.024 nan 8.230 nan 0.000 0.433 169 S N -0.917 114.760 115.700 -0.039 0.000 2.383 169 S HA -0.167 4.305 4.470 0.002 0.000 0.227 169 S C 1.991 176.511 174.600 -0.133 0.000 1.026 169 S CA 1.874 60.011 58.200 -0.106 0.000 0.981 169 S CB -0.149 62.968 63.200 -0.138 0.000 0.818 169 S HN 0.406 nan 8.310 nan 0.000 0.472 170 T N 1.975 116.463 114.554 -0.109 0.000 2.777 170 T HA 0.065 4.416 4.350 0.002 0.000 0.266 170 T C 2.066 176.729 174.700 -0.063 0.000 1.040 170 T CA 1.241 63.268 62.100 -0.121 0.000 1.141 170 T CB -0.651 68.140 68.868 -0.128 0.000 0.868 170 T HN 0.519 nan 8.240 nan 0.000 0.444 171 A N 1.413 124.237 122.820 0.006 0.000 1.972 171 A HA -0.128 4.193 4.320 0.002 0.000 0.219 171 A C 2.319 179.883 177.584 -0.034 0.000 1.169 171 A CA 1.265 53.313 52.037 0.018 0.000 0.635 171 A CB -0.368 18.658 19.000 0.043 0.000 0.810 171 A HN 0.317 nan 8.150 nan 0.000 0.446 172 E N 0.081 120.238 120.200 -0.072 0.000 2.015 172 E HA -0.133 4.218 4.350 0.002 0.000 0.191 172 E C 2.075 178.593 176.600 -0.136 0.000 0.991 172 E CA 1.136 57.477 56.400 -0.098 0.000 0.802 172 E CB -0.410 29.221 29.700 -0.115 0.000 0.759 172 E HN 0.660 nan 8.360 nan 0.000 0.447 173 L N 0.535 121.613 121.223 -0.241 0.000 2.129 173 L HA -0.206 4.135 4.340 0.002 0.000 0.212 173 L C 2.489 179.261 176.870 -0.163 0.000 1.087 173 L CA 1.150 55.737 54.840 -0.421 0.000 0.757 173 L CB -0.508 40.989 42.059 -0.937 0.000 0.896 173 L HN 0.077 nan 8.230 nan 0.000 0.434 174 A N -0.222 122.560 122.820 -0.063 0.000 2.125 174 A HA -0.147 4.175 4.320 0.002 0.000 0.219 174 A C 2.275 179.880 177.584 0.034 0.000 1.156 174 A CA 1.151 53.212 52.037 0.039 0.000 0.671 174 A CB -0.386 18.636 19.000 0.036 0.000 0.794 174 A HN 0.369 nan 8.150 nan 0.000 0.459 175 R N -0.528 119.972 120.500 0.000 0.000 2.317 175 R HA 0.030 4.371 4.340 0.002 0.000 0.208 175 R C -0.387 175.920 176.300 0.012 0.000 0.914 175 R CA 0.207 56.308 56.100 0.002 0.000 1.060 175 R CB 0.179 30.469 30.300 -0.016 0.000 1.015 175 R HN 0.339 nan 8.270 nan 0.000 0.498 176 D N 1.196 121.613 120.400 0.029 0.000 2.428 176 D HA 0.035 4.676 4.640 0.002 0.000 0.221 176 D C 0.446 176.803 176.300 0.095 0.000 1.123 176 D CA -0.018 54.014 54.000 0.052 0.000 0.869 176 D CB 0.914 41.743 40.800 0.049 0.000 1.032 176 D HN 0.039 nan 8.370 nan 0.000 0.506 177 E N 2.209 122.441 120.200 0.054 0.000 2.160 177 E HA -0.216 4.136 4.350 0.002 0.000 0.195 177 E C 1.307 177.929 176.600 0.038 0.000 0.991 177 E CA 0.739 57.163 56.400 0.041 0.000 0.810 177 E CB 0.333 30.046 29.700 0.021 0.000 0.742 177 E HN 0.650 nan 8.360 nan 0.000 0.466 178 E N 0.216 120.444 120.200 0.047 0.000 2.077 178 E HA -0.230 4.121 4.350 0.002 0.000 0.193 178 E C 1.928 178.549 176.600 0.036 0.000 0.989 178 E CA 0.876 57.296 56.400 0.033 0.000 0.800 178 E CB -0.121 29.602 29.700 0.038 0.000 0.746 178 E HN 0.281 nan 8.360 nan 0.000 0.452 179 Y N 1.319 121.602 120.300 -0.029 0.000 2.145 179 Y HA -0.206 4.345 4.550 0.002 0.000 0.286 179 Y C 2.023 177.904 175.900 -0.033 0.000 1.145 179 Y CA 1.686 59.765 58.100 -0.035 0.000 1.148 179 Y CB -0.296 38.141 38.460 -0.040 0.000 0.981 179 Y HN 0.027 nan 8.280 nan 0.000 0.507 180 L N 0.142 121.357 121.223 -0.013 0.000 2.042 180 L HA -0.262 4.080 4.340 0.002 0.000 0.210 180 L C 2.557 179.345 176.870 -0.138 0.000 1.076 180 L CA 2.121 56.915 54.840 -0.077 0.000 0.749 180 L CB -0.708 41.359 42.059 0.014 0.000 0.893 180 L HN 0.337 nan 8.230 nan 0.000 0.432 181 E N 0.651 120.794 120.200 -0.096 0.000 2.077 181 E HA -0.215 4.136 4.350 0.002 0.000 0.193 181 E C 2.371 178.892 176.600 -0.133 0.000 0.989 181 E CA 0.965 57.312 56.400 -0.088 0.000 0.800 181 E CB -0.037 29.633 29.700 -0.051 0.000 0.746 181 E HN 0.447 nan 8.360 nan 0.000 0.452 182 L N 0.481 121.594 121.223 -0.183 0.000 2.046 182 L HA -0.174 4.168 4.340 0.002 0.000 0.208 182 L C 2.659 179.361 176.870 -0.280 0.000 1.077 182 L CA 0.539 55.252 54.840 -0.212 0.000 0.747 182 L CB -0.414 41.509 42.059 -0.228 0.000 0.896 182 L HN 0.295 nan 8.230 nan 0.000 0.432 183 L N -0.006 120.967 121.223 -0.417 0.000 2.083 183 L HA -0.203 4.138 4.340 0.002 0.000 0.209 183 L C 2.422 179.169 176.870 -0.205 0.000 1.083 183 L CA 1.817 56.435 54.840 -0.370 0.000 0.752 183 L CB -0.477 41.324 42.059 -0.429 0.000 0.899 183 L HN 0.098 nan 8.230 nan 0.000 0.433 184 K N -1.255 119.049 120.400 -0.160 0.000 2.155 184 K HA -0.062 4.259 4.320 0.002 0.000 0.203 184 K C 2.212 178.755 176.600 -0.095 0.000 1.052 184 K CA 0.530 56.754 56.287 -0.105 0.000 0.948 184 K CB -0.106 32.348 32.500 -0.077 0.000 0.728 184 K HN 0.185 nan 8.250 nan 0.000 0.448 185 R N 1.054 121.493 120.500 -0.102 0.000 2.081 185 R HA -0.097 4.244 4.340 0.002 0.000 0.235 185 R C 2.326 178.566 176.300 -0.100 0.000 1.131 185 R CA 0.910 56.959 56.100 -0.084 0.000 0.960 185 R CB -0.662 29.590 30.300 -0.079 0.000 0.856 185 R HN 0.161 nan 8.270 nan 0.000 0.436 186 L N 0.358 121.503 121.223 -0.132 0.000 2.042 186 L HA -0.079 4.262 4.340 0.002 0.000 0.210 186 L C 2.127 178.909 176.870 -0.147 0.000 1.076 186 L CA 2.286 57.031 54.840 -0.158 0.000 0.749 186 L CB -1.040 40.915 42.059 -0.174 0.000 0.893 186 L HN 0.233 nan 8.230 nan 0.000 0.432 187 G N -2.012 106.718 108.800 -0.118 0.000 2.448 187 G HA2 -0.213 3.749 3.960 0.002 0.000 0.219 187 G HA3 -0.213 3.749 3.960 0.002 0.000 0.219 187 G C 1.523 176.384 174.900 -0.065 0.000 1.127 187 G CA 0.923 45.970 45.100 -0.090 0.000 0.766 187 G HN 0.502 nan 8.290 nan 0.000 0.552 188 S N -0.041 115.622 115.700 -0.062 0.000 2.421 188 S HA 0.146 4.617 4.470 0.002 0.000 0.224 188 S C 2.194 176.777 174.600 -0.028 0.000 1.035 188 S CA 0.105 58.283 58.200 -0.036 0.000 0.953 188 S CB -0.021 63.161 63.200 -0.030 0.000 0.810 188 S HN 0.341 nan 8.310 nan 0.000 0.497 189 I N 1.009 121.543 120.570 -0.059 0.000 2.353 189 I HA 0.009 4.180 4.170 0.002 0.000 0.248 189 I C 0.484 176.548 176.117 -0.088 0.000 1.119 189 I CA 0.966 62.230 61.300 -0.061 0.000 1.417 189 I CB 0.064 37.993 38.000 -0.117 0.000 1.078 189 I HN 0.130 nan 8.210 nan 0.000 0.421 190 L N 2.228 123.351 121.223 -0.168 0.000 2.315 190 L HA 0.250 4.591 4.340 0.002 0.000 0.278 190 L C -0.559 176.341 176.870 0.050 0.000 1.088 190 L CA 0.030 54.751 54.840 -0.198 0.000 0.899 190 L CB 0.162 41.919 42.059 -0.504 0.000 1.277 190 L HN 0.098 nan 8.230 nan 0.000 0.431 191 K N 0.000 120.553 120.400 0.256 0.000 2.780 191 K HA 0.000 4.321 4.320 0.002 0.000 0.191 191 K CA 0.000 56.419 56.287 0.219 0.000 0.838 191 K CB 0.000 32.547 32.500 0.079 0.000 1.064 191 K HN 0.000 nan 8.250 nan 0.000 0.543