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 1jbp_1_E DATA FIRST_RESID 9 DATA SEQUENCE GXEQESVKEF LAKAKEDFLK KWETPSQNTA QLDQFDRIKT LGTGSFGRVM DATA SEQUENCE LVKHKESGNH YAMKILDKQK VVKLKQIEHT LNEKRILQAV NFPFLVKLEF DATA SEQUENCE SFKDNSNLYM VMEYVAGGEM FSHLRRIGRF SEPHARFYAA QIVLTFEYLH DATA SEQUENCE SLDLIYRDLK PENLLIDQQG YIQVTDFGFA KRVKGRTWXL CGTPEYLAPE DATA SEQUENCE IILSKGYNKA VDWWALGVLI YEMAAGYPPF FADEPIQIYE KIVSGKVRFP DATA SEQUENCE SHFSSDLKDL LRNLLQVDLT KRFGNLKNGV NDIKNHKWFA TTDWIAIYQR DATA SEQUENCE KVEAPFIPKF KGPGDTSNFD DYEEEEIRVX INEKCGKEFT EF 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 4.192 3.960 0.387 0.000 0.244 9 G C 0.000 174.899 174.900 -0.002 0.000 0.946 9 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 12 Q N -0.281 119.507 119.800 -0.021 0.000 2.577 12 Q HA 0.492 5.064 4.340 0.387 0.000 0.183 12 Q C 0.839 176.832 176.000 -0.010 0.000 1.167 12 Q CA 0.916 56.701 55.803 -0.030 0.000 1.234 12 Q CB 0.283 29.002 28.738 -0.033 0.000 1.569 12 Q HN 0.463 nan 8.270 nan 0.000 0.656 13 E N -1.718 118.480 120.200 -0.003 0.000 4.665 13 E HA -0.365 4.217 4.350 0.387 0.000 0.181 13 E C 1.653 178.267 176.600 0.024 0.000 1.307 13 E CA 2.581 58.988 56.400 0.010 0.000 2.299 13 E CB -1.828 27.877 29.700 0.008 0.000 1.862 13 E HN 0.634 nan 8.360 nan 0.000 0.373 14 S N 0.070 115.781 115.700 0.019 0.000 2.387 14 S HA 0.021 4.723 4.470 0.387 0.000 0.226 14 S C 2.133 176.764 174.600 0.051 0.000 1.026 14 S CA 1.987 60.205 58.200 0.031 0.000 0.972 14 S CB -0.312 62.894 63.200 0.010 0.000 0.814 14 S HN 0.140 nan 8.310 nan 0.000 0.477 15 V N 1.845 121.769 119.914 0.017 0.000 2.261 15 V HA -0.162 4.190 4.120 0.387 0.000 0.246 15 V C 3.169 179.332 176.094 0.114 0.000 1.047 15 V CA 2.364 64.680 62.300 0.028 0.000 1.015 15 V CB -1.251 30.554 31.823 -0.030 0.000 0.642 15 V HN 0.754 nan 8.190 nan 0.000 0.446 16 K N 0.187 120.626 120.400 0.064 0.000 2.015 16 K HA -0.323 4.229 4.320 0.387 0.000 0.216 16 K C 2.240 178.885 176.600 0.076 0.000 1.052 16 K CA 3.024 59.345 56.287 0.057 0.000 0.937 16 K CB -1.597 30.919 32.500 0.027 0.000 0.719 16 K HN 0.708 nan 8.250 nan 0.000 0.446 17 E N 0.086 120.332 120.200 0.078 0.000 2.023 17 E HA -0.149 4.433 4.350 0.387 0.000 0.196 17 E C 1.947 178.612 176.600 0.109 0.000 1.003 17 E CA 1.723 58.169 56.400 0.077 0.000 0.809 17 E CB -0.969 28.773 29.700 0.071 0.000 0.755 17 E HN 0.767 nan 8.360 nan 0.000 0.449 18 F N 0.621 120.575 119.950 0.007 0.000 2.063 18 F HA -0.192 4.562 4.527 0.378 0.000 0.298 18 F C 2.231 178.063 175.800 0.053 0.000 1.109 18 F CA 2.014 60.026 58.000 0.019 0.000 1.212 18 F CB -0.327 38.659 39.000 -0.024 0.000 0.973 18 F HN 0.215 nan 8.300 nan 0.000 0.480 19 L N 0.643 122.011 121.223 0.240 0.000 2.079 19 L HA -0.166 4.407 4.340 0.387 0.000 0.210 19 L C 2.709 179.563 176.870 -0.028 0.000 1.081 19 L CA 1.899 56.809 54.840 0.116 0.000 0.752 19 L CB -1.833 40.318 42.059 0.153 0.000 0.896 19 L HN 0.325 nan 8.230 nan 0.000 0.433 20 A N -0.483 122.330 122.820 -0.011 0.000 1.877 20 A HA -0.221 4.332 4.320 0.387 0.000 0.216 20 A C 2.594 180.151 177.584 -0.046 0.000 1.186 20 A CA 2.499 54.523 52.037 -0.022 0.000 0.620 20 A CB -0.795 18.203 19.000 -0.003 0.000 0.822 20 A HN 0.371 nan 8.150 nan 0.000 0.443 21 K N -0.505 119.848 120.400 -0.078 0.000 2.147 21 K HA 0.201 4.753 4.320 0.387 0.000 0.205 21 K C 2.306 178.832 176.600 -0.123 0.000 1.049 21 K CA 1.890 58.121 56.287 -0.094 0.000 0.936 21 K CB -1.303 31.133 32.500 -0.106 0.000 0.722 21 K HN 0.894 nan 8.250 nan 0.000 0.446 22 A N 0.906 123.598 122.820 -0.214 0.000 1.930 22 A HA -0.088 4.464 4.320 0.387 0.000 0.217 22 A C 2.304 179.893 177.584 0.007 0.000 1.175 22 A CA 1.911 53.873 52.037 -0.126 0.000 0.627 22 A CB -0.281 18.651 19.000 -0.113 0.000 0.815 22 A HN 0.569 nan 8.150 nan 0.000 0.443 23 K N -0.416 119.967 120.400 -0.028 0.000 2.057 23 K HA -0.179 4.373 4.320 0.387 0.000 0.207 23 K C 2.244 178.900 176.600 0.093 0.000 1.049 23 K CA 1.711 58.009 56.287 0.017 0.000 0.931 23 K CB -0.241 32.243 32.500 -0.027 0.000 0.714 23 K HN 0.521 nan 8.250 nan 0.000 0.440 24 E N 1.747 121.973 120.200 0.045 0.000 2.058 24 E HA -0.249 4.333 4.350 0.387 0.000 0.194 24 E C 1.576 178.220 176.600 0.073 0.000 0.997 24 E CA 2.002 58.431 56.400 0.049 0.000 0.801 24 E CB -0.887 28.825 29.700 0.020 0.000 0.746 24 E HN 0.490 nan 8.360 nan 0.000 0.450 25 D N -0.516 119.932 120.400 0.081 0.000 2.097 25 D HA -0.094 4.778 4.640 0.387 0.000 0.195 25 D C 1.806 178.193 176.300 0.145 0.000 0.989 25 D CA 1.326 55.384 54.000 0.097 0.000 0.827 25 D CB -0.784 40.069 40.800 0.089 0.000 0.966 25 D HN 0.515 nan 8.370 nan 0.000 0.456 26 F N 1.409 121.390 119.950 0.052 0.000 2.095 26 F HA -0.220 4.539 4.527 0.387 0.000 0.298 26 F C 1.900 177.770 175.800 0.117 0.000 1.104 26 F CA 1.035 59.082 58.000 0.078 0.000 1.232 26 F CB -0.161 38.853 39.000 0.024 0.000 0.987 26 F HN -0.151 nan 8.300 nan 0.000 0.475 27 L N 1.672 122.911 121.223 0.027 0.000 1.990 27 L HA -0.232 4.340 4.340 0.387 0.000 0.213 27 L C 2.920 179.777 176.870 -0.021 0.000 1.072 27 L CA 2.728 57.549 54.840 -0.032 0.000 0.755 27 L CB -2.193 39.911 42.059 0.074 0.000 0.889 27 L HN 0.327 nan 8.230 nan 0.000 0.432 28 K N 0.178 120.580 120.400 0.004 0.000 2.077 28 K HA -0.276 4.276 4.320 0.387 0.000 0.213 28 K C 2.160 178.739 176.600 -0.036 0.000 1.051 28 K CA 2.364 58.649 56.287 -0.003 0.000 0.929 28 K CB -0.998 31.509 32.500 0.011 0.000 0.715 28 K HN 0.535 nan 8.250 nan 0.000 0.451 29 K N -1.608 118.756 120.400 -0.059 0.000 2.167 29 K HA -0.028 4.525 4.320 0.387 0.000 0.203 29 K C 2.123 178.644 176.600 -0.132 0.000 1.052 29 K CA 0.762 57.001 56.287 -0.079 0.000 0.956 29 K CB -0.118 32.358 32.500 -0.040 0.000 0.735 29 K HN 0.684 nan 8.250 nan 0.000 0.451 30 W N 2.513 123.539 121.300 -0.456 0.000 2.342 30 W HA -0.282 4.608 4.660 0.384 0.000 0.297 30 W C 1.670 178.039 176.519 -0.250 0.000 1.213 30 W CA 2.412 59.459 57.345 -0.497 0.000 1.251 30 W CB 0.091 29.023 29.460 -0.880 0.000 1.136 30 W HN 0.192 nan 8.180 nan 0.000 0.526 31 E N 0.039 120.135 120.200 -0.173 0.000 2.318 31 E HA 0.007 4.589 4.350 0.387 0.000 0.193 31 E C 0.590 177.086 176.600 -0.174 0.000 0.998 31 E CA 1.259 57.551 56.400 -0.180 0.000 0.859 31 E CB -0.499 29.191 29.700 -0.017 0.000 0.812 31 E HN 0.140 nan 8.360 nan 0.000 0.492 32 T N 2.647 117.116 114.554 -0.143 0.000 3.305 32 T HA 0.409 4.991 4.350 0.387 0.000 0.348 32 T C -2.851 171.781 174.700 -0.113 0.000 1.394 32 T CA -1.093 60.940 62.100 -0.113 0.000 1.549 32 T CB 1.493 70.321 68.868 -0.068 0.000 0.962 32 T HN 0.106 nan 8.240 nan 0.000 0.609 33 P HA 0.387 nan 4.420 nan 0.000 0.275 33 P C -0.177 177.061 177.300 -0.104 0.000 1.227 33 P CA -0.326 62.689 63.100 -0.141 0.000 0.781 33 P CB 0.648 32.231 31.700 -0.194 0.000 0.906 34 S N 1.898 117.544 115.700 -0.089 0.000 2.576 34 S HA 0.261 4.963 4.470 0.387 0.000 0.276 34 S C -0.015 174.543 174.600 -0.070 0.000 1.339 34 S CA -0.352 57.812 58.200 -0.059 0.000 1.039 34 S CB 0.166 63.340 63.200 -0.044 0.000 0.902 34 S HN 0.410 nan 8.310 nan 0.000 0.516 35 Q N 0.736 120.523 119.800 -0.021 0.000 2.418 35 Q HA 0.344 4.916 4.340 0.387 0.000 0.282 35 Q C -0.882 175.166 176.000 0.081 0.000 1.044 35 Q CA -0.954 54.853 55.803 0.006 0.000 0.813 35 Q CB 1.232 29.976 28.738 0.009 0.000 1.428 35 Q HN 0.675 nan 8.270 nan 0.000 0.402 36 N N 0.771 119.563 118.700 0.154 0.000 2.689 36 N HA -0.188 4.784 4.740 0.387 0.000 0.263 36 N C 0.294 175.911 175.510 0.179 0.000 0.987 36 N CA 1.223 54.400 53.050 0.212 0.000 0.782 36 N CB -0.446 38.146 38.487 0.175 0.000 0.903 36 N HN 0.681 nan 8.380 nan 0.000 0.547 37 T N -3.412 111.283 114.554 0.235 0.000 3.148 37 T HA 0.509 5.091 4.350 0.387 0.000 0.253 37 T C 0.709 175.541 174.700 0.219 0.000 1.134 37 T CA 0.507 62.751 62.100 0.240 0.000 1.051 37 T CB 0.321 69.353 68.868 0.272 0.000 0.959 37 T HN 0.524 nan 8.240 nan 0.000 0.525 38 A N 0.721 123.577 122.820 0.060 0.000 2.483 38 A HA 0.706 5.258 4.320 0.387 0.000 0.306 38 A C -1.939 175.227 177.584 -0.697 0.000 1.137 38 A CA -1.381 50.480 52.037 -0.295 0.000 0.626 38 A CB 0.877 19.619 19.000 -0.429 0.000 1.352 38 A HN 0.394 nan 8.150 nan 0.000 0.508 39 Q N -0.631 118.616 119.800 -0.920 0.000 2.418 39 Q HA 0.643 5.215 4.340 0.387 0.000 0.282 39 Q C 0.123 175.660 176.000 -0.771 0.000 1.044 39 Q CA -0.813 54.424 55.803 -0.944 0.000 0.813 39 Q CB 1.759 30.263 28.738 -0.390 0.000 1.428 39 Q HN 0.569 nan 8.270 nan 0.000 0.402 40 L N 1.106 122.024 121.223 -0.507 0.000 2.043 40 L HA -0.232 4.341 4.340 0.387 0.000 0.212 40 L C 1.507 178.381 176.870 0.007 0.000 1.075 40 L CA 2.509 57.283 54.840 -0.109 0.000 0.752 40 L CB -0.136 41.876 42.059 -0.078 0.000 0.891 40 L HN 1.057 nan 8.230 nan 0.000 0.432 41 D N -1.038 119.305 120.400 -0.095 0.000 2.378 41 D HA -0.236 4.636 4.640 0.387 0.000 0.222 41 D C 1.577 177.777 176.300 -0.167 0.000 0.980 41 D CA 0.837 54.781 54.000 -0.093 0.000 0.907 41 D CB -0.219 40.526 40.800 -0.092 0.000 0.899 41 D HN 0.444 nan 8.370 nan 0.000 0.527 42 Q N -1.058 118.559 119.800 -0.305 0.000 2.322 42 Q HA 0.206 4.779 4.340 0.387 0.000 0.203 42 Q C -0.711 174.844 176.000 -0.741 0.000 0.923 42 Q CA 0.035 55.498 55.803 -0.567 0.000 0.949 42 Q CB 0.165 28.382 28.738 -0.868 0.000 1.039 42 Q HN 0.245 nan 8.270 nan 0.000 0.496 43 F N -0.536 119.367 119.950 -0.080 0.000 2.588 43 F HA 0.327 5.087 4.527 0.388 0.000 0.310 43 F C -0.387 175.387 175.800 -0.044 0.000 1.082 43 F CA -1.396 56.587 58.000 -0.029 0.000 0.929 43 F CB 1.574 40.563 39.000 -0.019 0.000 1.254 43 F HN -0.226 nan 8.300 nan 0.000 0.455 44 D N 1.441 121.926 120.400 0.141 0.000 2.280 44 D HA 0.413 5.285 4.640 0.387 0.000 0.236 44 D C 0.193 176.534 176.300 0.068 0.000 1.082 44 D CA -0.290 53.746 54.000 0.060 0.000 0.834 44 D CB 1.435 42.238 40.800 0.005 0.000 1.100 44 D HN 0.737 nan 8.370 nan 0.000 0.486 45 R N 2.519 123.052 120.500 0.054 0.000 2.248 45 R HA 0.367 4.939 4.340 0.387 0.000 0.328 45 R C 0.796 177.109 176.300 0.022 0.000 1.067 45 R CA -0.152 55.970 56.100 0.037 0.000 0.924 45 R CB -0.440 29.881 30.300 0.036 0.000 1.013 45 R HN 0.564 nan 8.270 nan 0.000 0.454 46 I N 0.333 120.909 120.570 0.011 0.000 2.834 46 I HA 0.253 4.655 4.170 0.387 0.000 0.239 46 I C 0.896 177.017 176.117 0.006 0.000 1.073 46 I CA 0.542 61.849 61.300 0.011 0.000 1.459 46 I CB 0.366 38.376 38.000 0.017 0.000 1.288 46 I HN 0.562 nan 8.210 nan 0.000 0.455 47 K N 0.213 120.603 120.400 -0.016 0.000 2.557 47 K HA 0.287 4.840 4.320 0.387 0.000 0.261 47 K C -1.168 175.414 176.600 -0.030 0.000 0.932 47 K CA -0.483 55.801 56.287 -0.005 0.000 0.829 47 K CB 1.961 34.465 32.500 0.006 0.000 1.358 47 K HN -0.115 nan 8.250 nan 0.000 0.430 48 T N 4.574 119.128 114.554 0.000 0.000 2.817 48 T HA 0.114 4.696 4.350 0.387 0.000 0.295 48 T C 1.269 175.947 174.700 -0.037 0.000 0.958 48 T CA 0.114 62.188 62.100 -0.042 0.000 1.157 48 T CB 0.195 69.051 68.868 -0.021 0.000 0.898 48 T HN 0.455 nan 8.240 nan 0.000 0.536 49 L N 2.497 123.623 121.223 -0.163 0.000 2.446 49 L HA 0.356 4.928 4.340 0.387 0.000 0.219 49 L C 1.378 178.198 176.870 -0.083 0.000 1.116 49 L CA -0.035 54.659 54.840 -0.244 0.000 0.844 49 L CB -0.141 41.601 42.059 -0.528 0.000 0.970 49 L HN 0.847 nan 8.230 nan 0.000 0.457 50 G N -0.674 107.879 108.800 -0.412 0.000 2.321 50 G HA2 0.324 4.516 3.960 0.387 0.000 0.298 50 G HA3 0.324 4.516 3.960 0.387 0.000 0.298 50 G C -1.035 173.463 174.900 -0.671 0.000 1.385 50 G CA -0.075 44.576 45.100 -0.748 0.000 0.856 50 G HN -0.073 nan 8.290 nan 0.000 0.584 51 T N -2.400 111.794 114.554 -0.601 0.000 2.883 51 T HA 0.988 5.570 4.350 0.387 0.000 0.284 51 T C 0.456 175.020 174.700 -0.226 0.000 1.041 51 T CA 0.256 62.145 62.100 -0.351 0.000 1.007 51 T CB 2.004 70.707 68.868 -0.276 0.000 1.220 51 T HN 2.295 nan 8.240 nan 0.000 0.552 52 G N -1.185 107.483 108.800 -0.220 0.000 2.634 52 G HA2 0.620 4.812 3.960 0.387 0.000 0.309 52 G HA3 0.620 4.812 3.960 0.387 0.000 0.309 52 G C 1.010 175.720 174.900 -0.316 0.000 1.299 52 G CA 0.293 45.245 45.100 -0.246 0.000 0.798 52 G HN 1.130 nan 8.290 nan 0.000 0.490 53 S N -0.684 114.740 115.700 -0.459 0.000 2.429 53 S HA -0.105 4.597 4.470 0.387 0.000 0.263 53 S C 1.313 175.565 174.600 -0.581 0.000 1.084 53 S CA 3.220 61.047 58.200 -0.622 0.000 1.284 53 S CB -0.861 61.845 63.200 -0.825 0.000 1.192 53 S HN 1.433 nan 8.310 nan 0.000 0.436 54 F N -1.280 118.652 119.950 -0.030 0.000 2.802 54 F HA 0.636 5.397 4.527 0.389 0.000 0.346 54 F C 0.346 176.106 175.800 -0.068 0.000 1.229 54 F CA -0.689 57.291 58.000 -0.033 0.000 1.142 54 F CB 0.177 39.169 39.000 -0.013 0.000 1.146 54 F HN 0.423 nan 8.300 nan 0.000 0.510 55 G N 1.152 109.836 108.800 -0.193 0.000 2.725 55 G HA2 0.772 4.964 3.960 0.387 0.000 0.288 55 G HA3 0.772 4.964 3.960 0.387 0.000 0.288 55 G C -1.654 173.149 174.900 -0.161 0.000 1.399 55 G CA -1.287 43.734 45.100 -0.131 0.000 0.859 55 G HN 0.329 nan 8.290 nan 0.000 0.479 56 R N -1.378 119.042 120.500 -0.134 0.000 2.771 56 R HA 0.786 5.358 4.340 0.387 0.000 0.274 56 R C -1.780 174.445 176.300 -0.125 0.000 0.987 56 R CA -0.844 55.166 56.100 -0.149 0.000 0.908 56 R CB 2.222 32.440 30.300 -0.137 0.000 1.213 56 R HN 0.356 nan 8.270 nan 0.000 0.468 57 V N 3.260 123.087 119.914 -0.147 0.000 2.487 57 V HA 0.497 4.850 4.120 0.387 0.000 0.298 57 V C -0.192 175.831 176.094 -0.118 0.000 1.028 57 V CA -0.655 61.582 62.300 -0.104 0.000 0.860 57 V CB 1.588 33.365 31.823 -0.076 0.000 0.991 57 V HN 0.722 nan 8.190 nan 0.000 0.427 58 M N 4.450 124.002 119.600 -0.081 0.000 2.602 58 M HA 0.521 5.233 4.480 0.387 0.000 0.312 58 M C -0.970 175.274 176.300 -0.094 0.000 1.181 58 M CA -0.735 54.514 55.300 -0.085 0.000 0.910 58 M CB 2.534 35.105 32.600 -0.048 0.000 1.723 58 M HN 0.409 nan 8.290 nan 0.000 0.459 59 L N 2.929 124.067 121.223 -0.141 0.000 2.319 59 L HA 0.527 5.099 4.340 0.387 0.000 0.280 59 L C -1.126 175.695 176.870 -0.081 0.000 1.099 59 L CA -0.091 54.626 54.840 -0.205 0.000 0.828 59 L CB 0.933 42.807 42.059 -0.309 0.000 1.150 59 L HN 0.505 nan 8.230 nan 0.000 0.442 60 V N 4.730 124.624 119.914 -0.033 0.000 3.141 60 V HA 0.533 4.885 4.120 0.387 0.000 0.312 60 V C -0.927 175.182 176.094 0.025 0.000 1.157 60 V CA -0.866 61.453 62.300 0.031 0.000 1.041 60 V CB 2.866 34.705 31.823 0.026 0.000 1.071 60 V HN 0.795 nan 8.190 nan 0.000 0.441 61 K N 1.286 121.720 120.400 0.056 0.000 2.507 61 K HA 0.441 4.993 4.320 0.387 0.000 0.252 61 K C -0.988 175.716 176.600 0.173 0.000 0.943 61 K CA -0.465 55.765 56.287 -0.095 0.000 0.808 61 K CB 1.043 33.322 32.500 -0.369 0.000 1.142 61 K HN 0.715 nan 8.250 nan 0.000 0.426 62 H N 4.009 123.156 119.070 0.128 0.000 3.160 62 H HA 0.176 4.966 4.556 0.389 0.000 0.257 62 H C 0.243 175.498 175.328 -0.123 0.000 1.140 62 H CA 0.495 56.560 56.048 0.028 0.000 1.492 62 H CB 0.675 30.598 29.762 0.268 0.000 1.529 62 H HN 0.729 nan 8.280 nan 0.000 0.490 63 K N 3.283 123.515 120.400 -0.279 0.000 2.059 63 K HA -0.265 4.287 4.320 0.387 0.000 0.212 63 K C 2.258 178.623 176.600 -0.392 0.000 1.050 63 K CA 2.022 58.129 56.287 -0.299 0.000 0.927 63 K CB 0.132 32.468 32.500 -0.273 0.000 0.714 63 K HN 0.776 nan 8.250 nan 0.000 0.447 64 E N 0.729 120.512 120.200 -0.694 0.000 2.106 64 E HA -0.148 4.434 4.350 0.387 0.000 0.192 64 E C 1.800 178.191 176.600 -0.347 0.000 0.984 64 E CA 1.763 57.840 56.400 -0.539 0.000 0.806 64 E CB -0.527 28.839 29.700 -0.556 0.000 0.750 64 E HN 0.497 nan 8.360 nan 0.000 0.458 65 S N -2.942 112.550 115.700 -0.346 0.000 2.523 65 S HA 0.445 5.148 4.470 0.387 0.000 0.217 65 S C 2.033 176.644 174.600 0.018 0.000 0.996 65 S CA 1.099 59.284 58.200 -0.025 0.000 0.921 65 S CB 0.649 63.990 63.200 0.236 0.000 0.829 65 S HN 1.626 nan 8.310 nan 0.000 0.495 66 G N 2.103 110.884 108.800 -0.031 0.000 2.205 66 G HA2 -0.265 3.927 3.960 0.387 0.000 0.261 66 G HA3 -0.265 3.927 3.960 0.387 0.000 0.261 66 G C -0.072 174.840 174.900 0.021 0.000 0.980 66 G CA 0.118 45.213 45.100 -0.008 0.000 0.632 66 G HN 0.593 nan 8.290 nan 0.000 0.533 67 N N 0.869 119.611 118.700 0.070 0.000 2.467 67 N HA 0.294 5.266 4.740 0.387 0.000 0.262 67 N C -0.288 175.066 175.510 -0.261 0.000 1.234 67 N CA 0.136 53.146 53.050 -0.067 0.000 0.952 67 N CB 0.379 38.767 38.487 -0.166 0.000 1.158 67 N HN 0.400 nan 8.380 nan 0.000 0.463 68 H N 0.408 119.270 119.070 -0.347 0.000 2.499 68 H HA 0.391 5.179 4.556 0.386 0.000 0.340 68 H C -0.671 174.356 175.328 -0.501 0.000 1.148 68 H CA -0.061 55.828 56.048 -0.265 0.000 1.215 68 H CB 1.088 30.768 29.762 -0.138 0.000 1.529 68 H HN 0.491 nan 8.280 nan 0.000 0.510 69 Y N -0.793 119.635 120.300 0.214 0.000 2.689 69 Y HA 0.470 5.247 4.550 0.379 0.000 0.333 69 Y C -0.491 175.457 175.900 0.081 0.000 1.190 69 Y CA -1.082 57.138 58.100 0.200 0.000 1.063 69 Y CB 1.378 39.951 38.460 0.189 0.000 1.294 69 Y HN 0.669 nan 8.280 nan 0.000 0.466 70 A N 1.963 124.965 122.820 0.303 0.000 2.287 70 A HA 0.717 5.269 4.320 0.387 0.000 0.317 70 A C -1.049 176.596 177.584 0.102 0.000 1.220 70 A CA -0.614 51.518 52.037 0.158 0.000 0.835 70 A CB 0.652 19.789 19.000 0.227 0.000 1.180 70 A HN 0.734 nan 8.150 nan 0.000 0.500 71 M N 3.328 122.939 119.600 0.019 0.000 2.227 71 M HA 0.396 5.108 4.480 0.387 0.000 0.335 71 M C -0.487 175.809 176.300 -0.007 0.000 1.053 71 M CA -0.478 54.810 55.300 -0.020 0.000 0.973 71 M CB 1.118 33.661 32.600 -0.095 0.000 1.623 71 M HN 0.720 nan 8.290 nan 0.000 0.434 72 K N 5.553 125.953 120.400 -0.000 0.000 2.201 72 K HA 0.575 5.128 4.320 0.387 0.000 0.278 72 K C -1.587 174.978 176.600 -0.059 0.000 1.027 72 K CA -0.374 55.899 56.287 -0.024 0.000 0.909 72 K CB 0.894 33.392 32.500 -0.003 0.000 1.062 72 K HN 0.748 nan 8.250 nan 0.000 0.465 73 I N 5.586 126.098 120.570 -0.096 0.000 2.418 73 I HA 0.239 4.641 4.170 0.387 0.000 0.287 73 I C -1.100 174.885 176.117 -0.219 0.000 1.008 73 I CA -1.053 60.130 61.300 -0.195 0.000 1.104 73 I CB 1.492 39.434 38.000 -0.097 0.000 1.264 73 I HN 0.378 nan 8.210 nan 0.000 0.438 74 L N 5.520 126.544 121.223 -0.333 0.000 2.313 74 L HA 0.363 4.936 4.340 0.387 0.000 0.283 74 L C -0.091 176.585 176.870 -0.323 0.000 1.013 74 L CA -0.347 54.350 54.840 -0.238 0.000 0.816 74 L CB 1.404 43.328 42.059 -0.226 0.000 1.236 74 L HN 0.557 nan 8.230 nan 0.000 0.419 75 D N 3.733 124.018 120.400 -0.192 0.000 2.338 75 D HA 0.050 4.922 4.640 0.387 0.000 0.255 75 D C 1.022 177.164 176.300 -0.264 0.000 1.237 75 D CA -0.041 53.832 54.000 -0.212 0.000 0.883 75 D CB 1.155 41.889 40.800 -0.110 0.000 1.087 75 D HN 0.461 nan 8.370 nan 0.000 0.485 76 K N 2.769 122.936 120.400 -0.387 0.000 2.052 76 K HA -0.268 4.284 4.320 0.387 0.000 0.215 76 K C 1.915 178.417 176.600 -0.163 0.000 1.053 76 K CA 1.739 57.741 56.287 -0.474 0.000 0.934 76 K CB 0.004 32.231 32.500 -0.455 0.000 0.717 76 K HN 0.611 nan 8.250 nan 0.000 0.450 77 Q N 0.469 120.212 119.800 -0.096 0.000 2.181 77 Q HA -0.150 4.422 4.340 0.387 0.000 0.205 77 Q C 2.137 178.117 176.000 -0.033 0.000 0.980 77 Q CA 0.938 56.723 55.803 -0.029 0.000 0.862 77 Q CB -0.057 28.667 28.738 -0.024 0.000 0.905 77 Q HN 0.119 nan 8.270 nan 0.000 0.429 78 K N 0.700 121.062 120.400 -0.062 0.000 2.062 78 K HA -0.069 4.483 4.320 0.387 0.000 0.205 78 K C 2.045 178.565 176.600 -0.133 0.000 1.051 78 K CA 0.744 56.996 56.287 -0.058 0.000 0.941 78 K CB -0.239 32.251 32.500 -0.016 0.000 0.719 78 K HN 0.082 nan 8.250 nan 0.000 0.440 79 V N 0.821 120.626 119.914 -0.180 0.000 2.343 79 V HA -0.209 4.143 4.120 0.387 0.000 0.247 79 V C 2.514 178.554 176.094 -0.091 0.000 1.051 79 V CA 1.364 63.509 62.300 -0.259 0.000 1.036 79 V CB -0.391 31.355 31.823 -0.129 0.000 0.654 79 V HN -0.022 nan 8.190 nan 0.000 0.451 80 V N 0.165 120.097 119.914 0.030 0.000 2.244 80 V HA -0.264 4.088 4.120 0.387 0.000 0.244 80 V C 2.415 178.492 176.094 -0.028 0.000 1.042 80 V CA 2.194 64.511 62.300 0.029 0.000 1.006 80 V CB -0.723 31.143 31.823 0.072 0.000 0.641 80 V HN 0.557 nan 8.190 nan 0.000 0.446 81 K N 0.007 120.390 120.400 -0.030 0.000 2.281 81 K HA -0.081 4.471 4.320 0.387 0.000 0.203 81 K C 1.676 178.255 176.600 -0.036 0.000 1.046 81 K CA 1.131 57.401 56.287 -0.027 0.000 0.938 81 K CB -0.204 32.287 32.500 -0.015 0.000 0.737 81 K HN 0.375 nan 8.250 nan 0.000 0.458 82 L N 0.494 121.673 121.223 -0.075 0.000 2.628 82 L HA 0.062 4.634 4.340 0.387 0.000 0.229 82 L C 0.671 177.500 176.870 -0.069 0.000 1.137 82 L CA -0.049 54.746 54.840 -0.074 0.000 0.909 82 L CB -0.286 41.686 42.059 -0.144 0.000 1.137 82 L HN 0.214 nan 8.230 nan 0.000 0.470 83 K N 0.545 120.903 120.400 -0.069 0.000 3.077 83 K HA -0.218 4.334 4.320 0.387 0.000 0.264 83 K C 0.609 177.168 176.600 -0.068 0.000 1.008 83 K CA 1.320 57.570 56.287 -0.062 0.000 0.740 83 K CB -2.661 29.816 32.500 -0.038 0.000 1.273 83 K HN 0.439 nan 8.250 nan 0.000 0.477 84 Q N -1.173 118.571 119.800 -0.094 0.000 2.175 84 Q HA 0.380 4.952 4.340 0.387 0.000 0.225 84 Q C 1.658 177.669 176.000 0.018 0.000 0.837 84 Q CA 0.301 56.085 55.803 -0.031 0.000 1.032 84 Q CB -0.067 28.535 28.738 -0.227 0.000 1.137 84 Q HN 0.799 nan 8.270 nan 0.000 0.483 85 I N 0.089 120.642 120.570 -0.027 0.000 2.179 85 I HA -0.289 4.113 4.170 0.387 0.000 0.242 85 I C 2.254 178.380 176.117 0.015 0.000 1.088 85 I CA 1.341 62.635 61.300 -0.010 0.000 1.357 85 I CB 0.052 37.911 38.000 -0.235 0.000 1.051 85 I HN 0.177 nan 8.210 nan 0.000 0.409 86 E N 0.587 120.741 120.200 -0.077 0.000 2.106 86 E HA -0.220 4.362 4.350 0.387 0.000 0.192 86 E C 2.056 178.719 176.600 0.106 0.000 0.984 86 E CA 1.562 57.938 56.400 -0.040 0.000 0.806 86 E CB -0.159 29.478 29.700 -0.106 0.000 0.750 86 E HN 0.543 nan 8.360 nan 0.000 0.458 87 H N -1.404 117.771 119.070 0.175 0.000 2.353 87 H HA -0.071 4.719 4.556 0.389 0.000 0.300 87 H C 1.900 177.390 175.328 0.269 0.000 1.090 87 H CA 1.472 57.669 56.048 0.248 0.000 1.327 87 H CB 0.136 30.084 29.762 0.311 0.000 1.383 87 H HN 0.144 nan 8.280 nan 0.000 0.508 88 T N 0.914 115.700 114.554 0.386 0.000 2.737 88 T HA -0.109 4.473 4.350 0.387 0.000 0.265 88 T C 2.169 177.111 174.700 0.403 0.000 1.038 88 T CA 0.931 63.255 62.100 0.374 0.000 1.144 88 T CB -0.240 68.831 68.868 0.338 0.000 0.866 88 T HN 0.188 nan 8.240 nan 0.000 0.434 89 L N 1.102 122.536 121.223 0.352 0.000 2.012 89 L HA -0.145 4.428 4.340 0.387 0.000 0.210 89 L C 2.644 179.652 176.870 0.229 0.000 1.073 89 L CA 1.103 56.118 54.840 0.293 0.000 0.748 89 L CB -0.758 41.407 42.059 0.177 0.000 0.891 89 L HN 0.196 nan 8.230 nan 0.000 0.431 90 N N 0.176 119.032 118.700 0.260 0.000 2.069 90 N HA -0.251 4.722 4.740 0.387 0.000 0.191 90 N C 1.741 177.445 175.510 0.324 0.000 1.031 90 N CA 1.599 54.832 53.050 0.305 0.000 0.852 90 N CB -0.283 38.422 38.487 0.364 0.000 1.018 90 N HN 0.400 nan 8.380 nan 0.000 0.423 91 E N 0.883 121.284 120.200 0.335 0.000 2.049 91 E HA -0.246 4.337 4.350 0.387 0.000 0.198 91 E C 1.900 178.650 176.600 0.251 0.000 1.007 91 E CA 1.343 57.942 56.400 0.332 0.000 0.809 91 E CB -0.002 29.888 29.700 0.317 0.000 0.749 91 E HN 0.146 nan 8.360 nan 0.000 0.450 92 K N 0.934 121.457 120.400 0.205 0.000 2.057 92 K HA -0.198 4.354 4.320 0.387 0.000 0.206 92 K C 2.365 178.959 176.600 -0.010 0.000 1.050 92 K CA 1.434 57.747 56.287 0.042 0.000 0.935 92 K CB -0.289 32.115 32.500 -0.159 0.000 0.715 92 K HN 0.083 nan 8.250 nan 0.000 0.439 93 R N 0.542 121.055 120.500 0.022 0.000 2.073 93 R HA -0.085 4.487 4.340 0.387 0.000 0.234 93 R C 2.458 178.860 176.300 0.171 0.000 1.134 93 R CA 1.549 57.648 56.100 -0.002 0.000 0.952 93 R CB -0.252 29.987 30.300 -0.103 0.000 0.850 93 R HN 0.202 nan 8.270 nan 0.000 0.433 94 I N 0.652 121.419 120.570 0.328 0.000 2.133 94 I HA -0.305 4.098 4.170 0.387 0.000 0.238 94 I C 2.475 178.730 176.117 0.231 0.000 1.074 94 I CA 1.057 62.628 61.300 0.451 0.000 1.342 94 I CB -0.358 37.950 38.000 0.512 0.000 1.053 94 I HN 0.253 nan 8.210 nan 0.000 0.404 95 L N 0.815 122.073 121.223 0.058 0.000 2.021 95 L HA -0.305 4.267 4.340 0.387 0.000 0.215 95 L C 2.766 179.612 176.870 -0.040 0.000 1.074 95 L CA 2.100 56.855 54.840 -0.140 0.000 0.760 95 L CB -0.443 41.533 42.059 -0.139 0.000 0.889 95 L HN 0.468 nan 8.230 nan 0.000 0.433 96 Q N -0.874 118.925 119.800 -0.001 0.000 2.364 96 Q HA -0.080 4.493 4.340 0.387 0.000 0.207 96 Q C 1.643 177.669 176.000 0.044 0.000 0.970 96 Q CA 1.500 57.298 55.803 -0.008 0.000 0.888 96 Q CB -0.340 28.366 28.738 -0.053 0.000 0.951 96 Q HN 0.398 nan 8.270 nan 0.000 0.469 97 A N 0.863 123.761 122.820 0.129 0.000 2.044 97 A HA 0.289 4.842 4.320 0.387 0.000 0.213 97 A C 0.999 178.799 177.584 0.360 0.000 1.169 97 A CA 0.317 52.461 52.037 0.180 0.000 0.724 97 A CB -0.317 18.715 19.000 0.054 0.000 0.840 97 A HN 0.372 nan 8.150 nan 0.000 0.463 98 V N -1.173 118.968 119.914 0.379 0.000 3.237 98 V HA 0.377 4.730 4.120 0.387 0.000 0.305 98 V C -0.123 176.137 176.094 0.276 0.000 1.096 98 V CA -0.393 62.146 62.300 0.398 0.000 1.130 98 V CB 0.784 32.812 31.823 0.342 0.000 1.048 98 V HN 0.434 nan 8.190 nan 0.000 0.484 99 N N 1.414 120.305 118.700 0.318 0.000 2.905 99 N HA 0.380 5.353 4.740 0.387 0.000 0.255 99 N C -2.107 173.422 175.510 0.033 0.000 1.199 99 N CA -0.236 52.904 53.050 0.150 0.000 0.911 99 N CB 1.630 40.196 38.487 0.132 0.000 1.550 99 N HN 0.798 nan 8.380 nan 0.000 0.599 100 F N 4.080 123.866 119.950 -0.273 0.000 2.665 100 F HA 0.487 5.230 4.527 0.360 0.000 0.308 100 F C -1.828 173.751 175.800 -0.367 0.000 1.112 100 F CA -1.368 56.372 58.000 -0.434 0.000 0.972 100 F CB 1.665 40.189 39.000 -0.793 0.000 1.295 100 F HN 0.179 nan 8.300 nan 0.000 0.440 101 P HA -0.134 nan 4.420 nan 0.000 0.216 101 P C 0.787 177.641 177.300 -0.743 0.000 1.150 101 P CA 1.725 64.178 63.100 -1.079 0.000 0.843 101 P CB -0.070 30.574 31.700 -1.759 0.000 0.787 102 F N -1.653 118.249 119.950 -0.079 0.000 2.660 102 F HA 0.237 4.802 4.527 0.063 0.000 0.297 102 F C 0.977 176.874 175.800 0.162 0.000 1.132 102 F CA -0.509 57.544 58.000 0.089 0.000 1.372 102 F CB -0.181 38.907 39.000 0.146 0.000 1.003 102 F HN -0.210 nan 8.300 nan 0.000 0.524 103 L N 0.909 122.279 121.223 0.245 0.000 2.334 103 L HA 0.472 5.045 4.340 0.387 0.000 0.276 103 L C -0.075 176.891 176.870 0.159 0.000 1.014 103 L CA -1.147 53.846 54.840 0.254 0.000 0.815 103 L CB 2.206 44.417 42.059 0.253 0.000 1.268 103 L HN -0.241 nan 8.230 nan 0.000 0.428 104 V N 2.952 122.972 119.914 0.177 0.000 2.715 104 V HA 0.080 4.432 4.120 0.387 0.000 0.299 104 V C 0.541 176.665 176.094 0.050 0.000 1.054 104 V CA -0.383 61.989 62.300 0.121 0.000 1.077 104 V CB 1.118 33.033 31.823 0.153 0.000 0.972 104 V HN 0.582 nan 8.190 nan 0.000 0.484 105 K N 4.051 124.480 120.400 0.049 0.000 2.276 105 K HA 0.273 4.825 4.320 0.387 0.000 0.285 105 K C -0.777 175.825 176.600 0.004 0.000 1.062 105 K CA -0.619 55.676 56.287 0.014 0.000 0.918 105 K CB 0.998 33.508 32.500 0.016 0.000 1.055 105 K HN 0.505 nan 8.250 nan 0.000 0.477 106 L N 4.287 125.488 121.223 -0.036 0.000 2.319 106 L HA 0.093 4.665 4.340 0.387 0.000 0.280 106 L C 0.968 177.756 176.870 -0.137 0.000 1.099 106 L CA 0.503 55.310 54.840 -0.054 0.000 0.828 106 L CB 1.128 43.155 42.059 -0.053 0.000 1.150 106 L HN 0.667 nan 8.230 nan 0.000 0.442 107 E N 3.607 123.671 120.200 -0.226 0.000 2.079 107 E HA 0.246 4.828 4.350 0.387 0.000 0.191 107 E C -0.781 175.326 176.600 -0.822 0.000 0.961 107 E CA 1.165 57.196 56.400 -0.615 0.000 0.823 107 E CB 0.223 29.398 29.700 -0.875 0.000 0.789 107 E HN 0.517 nan 8.360 nan 0.000 0.459 108 F N -1.085 118.820 119.950 -0.075 0.000 2.645 108 F HA 0.509 5.270 4.527 0.390 0.000 0.310 108 F C -0.562 175.283 175.800 0.075 0.000 1.102 108 F CA -1.211 56.804 58.000 0.026 0.000 0.952 108 F CB 1.971 41.033 39.000 0.103 0.000 1.326 108 F HN -0.216 nan 8.300 nan 0.000 0.456 109 S N 1.518 117.426 115.700 0.347 0.000 2.540 109 S HA 0.924 5.626 4.470 0.387 0.000 0.275 109 S C -1.330 173.516 174.600 0.411 0.000 1.123 109 S CA -0.619 57.724 58.200 0.239 0.000 0.907 109 S CB 2.056 65.262 63.200 0.010 0.000 1.081 109 S HN 0.985 nan 8.310 nan 0.000 0.476 110 F N -0.547 119.615 119.950 0.354 0.000 2.817 110 F HA 0.850 5.608 4.527 0.386 0.000 0.317 110 F C -1.342 174.742 175.800 0.473 0.000 1.168 110 F CA -1.110 57.093 58.000 0.339 0.000 0.911 110 F CB 0.910 40.035 39.000 0.208 0.000 1.337 110 F HN 0.881 nan 8.300 nan 0.000 0.464 111 K N -0.158 120.542 120.400 0.499 0.000 2.439 111 K HA 0.848 5.401 4.320 0.387 0.000 0.260 111 K C -2.107 174.726 176.600 0.388 0.000 1.032 111 K CA -0.753 55.714 56.287 0.301 0.000 0.882 111 K CB 2.820 35.388 32.500 0.113 0.000 1.420 111 K HN 0.873 nan 8.250 nan 0.000 0.455 112 D N -1.293 119.251 120.400 0.241 0.000 2.768 112 D HA 0.108 4.980 4.640 0.387 0.000 0.327 112 D C -0.140 176.214 176.300 0.089 0.000 1.302 112 D CA -0.709 53.423 54.000 0.220 0.000 0.897 112 D CB 0.178 41.181 40.800 0.339 0.000 1.420 112 D HN 0.671 nan 8.370 nan 0.000 0.494 113 N N -1.080 117.667 118.700 0.080 0.000 2.091 113 N HA -0.178 4.795 4.740 0.387 0.000 0.193 113 N C 0.878 176.383 175.510 -0.008 0.000 1.021 113 N CA 2.042 55.114 53.050 0.037 0.000 0.862 113 N CB -0.041 38.470 38.487 0.040 0.000 1.018 113 N HN 0.439 nan 8.380 nan 0.000 0.429 114 S N -1.346 114.339 115.700 -0.025 0.000 2.549 114 S HA 0.232 4.935 4.470 0.387 0.000 0.225 114 S C 0.084 174.557 174.600 -0.212 0.000 1.039 114 S CA -0.470 57.677 58.200 -0.089 0.000 0.942 114 S CB 0.552 63.723 63.200 -0.048 0.000 0.881 114 S HN 0.196 nan 8.310 nan 0.000 0.503 115 N N 0.804 119.339 118.700 -0.276 0.000 2.697 115 N HA 0.562 5.534 4.740 0.387 0.000 0.272 115 N C -1.628 173.411 175.510 -0.786 0.000 1.381 115 N CA -0.584 52.117 53.050 -0.582 0.000 0.797 115 N CB 1.370 39.371 38.487 -0.809 0.000 1.523 115 N HN 0.050 nan 8.380 nan 0.000 0.518 116 L N 1.217 121.833 121.223 -1.010 0.000 2.322 116 L HA 0.520 5.092 4.340 0.387 0.000 0.281 116 L C -1.277 174.988 176.870 -1.008 0.000 1.014 116 L CA -0.708 53.500 54.840 -1.053 0.000 0.815 116 L CB 0.811 42.116 42.059 -1.256 0.000 1.247 116 L HN 0.444 nan 8.230 nan 0.000 0.421 117 Y N 2.666 122.687 120.300 -0.466 0.000 2.406 117 Y HA 0.587 5.367 4.550 0.385 0.000 0.340 117 Y C -0.167 175.559 175.900 -0.289 0.000 0.975 117 Y CA -0.693 57.091 58.100 -0.527 0.000 1.056 117 Y CB 2.236 39.954 38.460 -1.237 0.000 1.210 117 Y HN 0.417 nan 8.280 nan 0.000 0.448 118 M N 3.962 123.565 119.600 0.005 0.000 2.134 118 M HA 0.500 5.212 4.480 0.387 0.000 0.310 118 M C -1.456 174.867 176.300 0.037 0.000 0.966 118 M CA -0.838 54.500 55.300 0.064 0.000 0.922 118 M CB 1.774 34.438 32.600 0.105 0.000 1.537 118 M HN 0.325 nan 8.290 nan 0.000 0.424 119 V N 5.214 125.170 119.914 0.069 0.000 2.347 119 V HA 0.512 4.864 4.120 0.387 0.000 0.280 119 V C -0.121 176.004 176.094 0.052 0.000 1.021 119 V CA -0.340 61.992 62.300 0.054 0.000 0.847 119 V CB 0.968 32.832 31.823 0.068 0.000 0.990 119 V HN 0.893 nan 8.190 nan 0.000 0.444 120 M N 2.908 122.569 119.600 0.102 0.000 2.777 120 M HA 0.557 5.270 4.480 0.387 0.000 0.307 120 M C 0.083 176.564 176.300 0.302 0.000 1.228 120 M CA -0.684 54.699 55.300 0.138 0.000 0.871 120 M CB 1.561 34.241 32.600 0.132 0.000 1.721 120 M HN 0.689 nan 8.290 nan 0.000 0.487 121 E N 1.226 121.597 120.200 0.286 0.000 2.392 121 E HA -0.004 4.578 4.350 0.387 0.000 0.264 121 E C -1.610 175.199 176.600 0.348 0.000 1.024 121 E CA -0.289 56.333 56.400 0.370 0.000 0.903 121 E CB 0.697 30.538 29.700 0.235 0.000 0.963 121 E HN 0.618 nan 8.360 nan 0.000 0.432 122 Y N 3.885 124.308 120.300 0.205 0.000 2.402 122 Y HA 0.237 5.029 4.550 0.402 0.000 0.333 122 Y C -0.882 175.117 175.900 0.166 0.000 1.076 122 Y CA -0.785 57.412 58.100 0.162 0.000 1.299 122 Y CB 0.737 39.270 38.460 0.122 0.000 1.197 122 Y HN 0.274 nan 8.280 nan 0.000 0.517 123 V N 7.900 127.710 119.914 -0.174 0.000 2.293 123 V HA 0.389 4.741 4.120 0.387 0.000 0.275 123 V C 0.805 176.710 176.094 -0.315 0.000 1.021 123 V CA -0.028 62.179 62.300 -0.156 0.000 0.815 123 V CB 0.305 32.160 31.823 0.053 0.000 1.025 123 V HN 0.995 nan 8.190 nan 0.000 0.448 124 A N 3.637 126.151 122.820 -0.511 0.000 2.119 124 A HA 0.139 4.692 4.320 0.387 0.000 0.216 124 A C 2.118 179.685 177.584 -0.028 0.000 1.152 124 A CA 1.215 53.046 52.037 -0.343 0.000 0.708 124 A CB -0.239 18.588 19.000 -0.289 0.000 0.805 124 A HN 0.923 nan 8.150 nan 0.000 0.460 125 G N -0.819 107.944 108.800 -0.062 0.000 2.776 125 G HA2 0.401 4.594 3.960 0.387 0.000 0.209 125 G HA3 0.401 4.594 3.960 0.387 0.000 0.209 125 G C 0.973 175.870 174.900 -0.004 0.000 1.145 125 G CA 0.653 45.736 45.100 -0.029 0.000 0.791 125 G HN 1.601 nan 8.290 nan 0.000 0.530 126 G N -0.480 108.106 108.800 -0.357 0.000 2.795 126 G HA2 -0.164 4.029 3.960 0.387 0.000 0.664 126 G HA3 -0.164 4.029 3.960 0.387 0.000 0.664 126 G C -0.391 174.411 174.900 -0.162 0.000 1.381 126 G CA -0.515 44.158 45.100 -0.713 0.000 0.853 126 G HN 0.432 nan 8.290 nan 0.000 0.545 127 E N -0.076 120.046 120.200 -0.130 0.000 2.383 127 E HA 0.275 4.857 4.350 0.387 0.000 0.264 127 E C 1.694 178.436 176.600 0.237 0.000 1.050 127 E CA -0.066 56.395 56.400 0.103 0.000 0.896 127 E CB 1.019 30.810 29.700 0.152 0.000 0.982 127 E HN 0.570 nan 8.360 nan 0.000 0.424 128 M N 3.457 123.191 119.600 0.223 0.000 2.159 128 M HA -0.182 4.531 4.480 0.387 0.000 0.263 128 M C 1.750 178.216 176.300 0.278 0.000 1.063 128 M CA 1.507 56.964 55.300 0.261 0.000 1.110 128 M CB -0.102 32.555 32.600 0.096 0.000 1.374 128 M HN 0.697 nan 8.290 nan 0.000 0.411 129 F N 1.232 121.230 119.950 0.078 0.000 2.063 129 F HA -0.368 4.387 4.527 0.381 0.000 0.298 129 F C 2.675 178.472 175.800 -0.006 0.000 1.105 129 F CA 2.637 60.656 58.000 0.032 0.000 1.215 129 F CB -0.622 38.395 39.000 0.029 0.000 0.972 129 F HN 0.432 nan 8.300 nan 0.000 0.483 130 S N -0.773 115.003 115.700 0.127 0.000 2.368 130 S HA -0.235 4.467 4.470 0.387 0.000 0.224 130 S C 2.039 176.501 174.600 -0.231 0.000 1.029 130 S CA 1.367 59.507 58.200 -0.100 0.000 0.988 130 S CB -1.174 61.954 63.200 -0.120 0.000 0.838 130 S HN 0.593 nan 8.310 nan 0.000 0.462 131 H N 1.043 120.126 119.070 0.022 0.000 2.387 131 H HA 0.015 4.803 4.556 0.387 0.000 0.299 131 H C 2.254 177.563 175.328 -0.033 0.000 1.090 131 H CA 1.521 57.572 56.048 0.004 0.000 1.332 131 H CB -0.546 29.234 29.762 0.029 0.000 1.386 131 H HN 0.363 nan 8.280 nan 0.000 0.516 132 L N 1.446 122.677 121.223 0.013 0.000 2.017 132 L HA -0.156 4.416 4.340 0.387 0.000 0.208 132 L C 2.499 179.155 176.870 -0.357 0.000 1.073 132 L CA 1.487 56.114 54.840 -0.355 0.000 0.745 132 L CB -0.270 41.486 42.059 -0.506 0.000 0.894 132 L HN 0.008 nan 8.230 nan 0.000 0.432 133 R N -0.592 119.677 120.500 -0.385 0.000 2.075 133 R HA -0.131 4.442 4.340 0.387 0.000 0.232 133 R C 2.381 178.561 176.300 -0.200 0.000 1.126 133 R CA 1.444 57.334 56.100 -0.351 0.000 0.963 133 R CB -0.696 29.347 30.300 -0.429 0.000 0.858 133 R HN 0.446 nan 8.270 nan 0.000 0.435 134 R N 1.130 121.539 120.500 -0.152 0.000 2.073 134 R HA -0.062 4.510 4.340 0.387 0.000 0.234 134 R C 2.277 178.539 176.300 -0.065 0.000 1.134 134 R CA 1.419 57.466 56.100 -0.088 0.000 0.952 134 R CB -0.212 30.048 30.300 -0.066 0.000 0.850 134 R HN 0.156 nan 8.270 nan 0.000 0.433 135 I N -0.681 119.858 120.570 -0.052 0.000 2.439 135 I HA -0.035 4.367 4.170 0.387 0.000 0.251 135 I C 1.847 177.931 176.117 -0.054 0.000 1.139 135 I CA 1.100 62.388 61.300 -0.020 0.000 1.438 135 I CB -0.193 37.851 38.000 0.074 0.000 1.085 135 I HN 0.649 nan 8.210 nan 0.000 0.427 136 G N 1.729 110.460 108.800 -0.116 0.000 3.642 136 G HA2 -0.239 3.953 3.960 0.387 0.000 0.205 136 G HA3 -0.239 3.953 3.960 0.387 0.000 0.205 136 G C 0.483 175.281 174.900 -0.170 0.000 1.526 136 G CA 0.091 45.122 45.100 -0.116 0.000 1.097 136 G HN 0.537 nan 8.290 nan 0.000 0.596 137 R N -0.486 119.924 120.500 -0.150 0.000 2.692 137 R HA 0.698 5.270 4.340 0.387 0.000 0.269 137 R C -1.317 174.977 176.300 -0.009 0.000 1.030 137 R CA -1.034 54.957 56.100 -0.181 0.000 0.882 137 R CB 0.579 30.824 30.300 -0.093 0.000 1.250 137 R HN 0.323 nan 8.270 nan 0.000 0.465 138 F N 1.020 120.954 119.950 -0.026 0.000 2.432 138 F HA 0.378 5.136 4.527 0.385 0.000 0.329 138 F C 0.962 176.766 175.800 0.007 0.000 1.076 138 F CA -1.220 56.768 58.000 -0.019 0.000 1.018 138 F CB 2.262 41.183 39.000 -0.131 0.000 1.201 138 F HN 0.706 nan 8.300 nan 0.000 0.489 139 S N 0.473 116.321 115.700 0.247 0.000 2.580 139 S HA 0.096 4.798 4.470 0.387 0.000 0.274 139 S C 0.736 175.401 174.600 0.107 0.000 1.329 139 S CA -0.734 57.538 58.200 0.120 0.000 1.036 139 S CB 1.265 64.494 63.200 0.049 0.000 0.919 139 S HN 0.774 nan 8.310 nan 0.000 0.515 140 E N 1.614 121.863 120.200 0.082 0.000 2.169 140 E HA -0.170 4.412 4.350 0.387 0.000 0.202 140 E C -0.838 175.754 176.600 -0.013 0.000 1.016 140 E CA 1.707 58.171 56.400 0.106 0.000 0.817 140 E CB -1.209 28.574 29.700 0.137 0.000 0.736 140 E HN 0.617 nan 8.360 nan 0.000 0.462 141 P HA -0.113 nan 4.420 nan 0.000 0.220 141 P C 1.018 178.231 177.300 -0.145 0.000 1.152 141 P CA 1.107 64.099 63.100 -0.181 0.000 0.812 141 P CB -0.019 31.573 31.700 -0.180 0.000 0.792 142 H N -0.305 118.624 119.070 -0.236 0.000 2.307 142 H HA -0.015 4.770 4.556 0.381 0.000 0.303 142 H C 1.841 176.952 175.328 -0.362 0.000 1.073 142 H CA 1.072 56.887 56.048 -0.389 0.000 1.338 142 H CB -0.068 29.444 29.762 -0.416 0.000 1.389 142 H HN -0.047 nan 8.280 nan 0.000 0.503 143 A N 1.400 124.212 122.820 -0.014 0.000 1.940 143 A HA -0.220 4.332 4.320 0.387 0.000 0.219 143 A C 2.397 180.105 177.584 0.207 0.000 1.176 143 A CA 1.695 53.832 52.037 0.166 0.000 0.631 143 A CB -0.673 18.488 19.000 0.270 0.000 0.814 143 A HN 0.513 nan 8.150 nan 0.000 0.446 144 R N -1.705 118.822 120.500 0.044 0.000 2.073 144 R HA -0.110 4.462 4.340 0.387 0.000 0.229 144 R C 1.978 178.238 176.300 -0.066 0.000 1.120 144 R CA 1.622 57.619 56.100 -0.172 0.000 0.967 144 R CB -0.467 29.335 30.300 -0.831 0.000 0.862 144 R HN 0.477 nan 8.270 nan 0.000 0.436 145 F N 0.635 120.406 119.950 -0.298 0.000 2.202 145 F HA -0.224 4.549 4.527 0.409 0.000 0.301 145 F C 1.235 176.911 175.800 -0.208 0.000 1.082 145 F CA 1.339 59.138 58.000 -0.335 0.000 1.313 145 F CB -0.182 38.526 39.000 -0.487 0.000 1.024 145 F HN 0.025 nan 8.300 nan 0.000 0.495 146 Y N 0.226 120.452 120.300 -0.125 0.000 2.206 146 Y HA 0.120 4.903 4.550 0.388 0.000 0.292 146 Y C 2.658 178.494 175.900 -0.105 0.000 1.123 146 Y CA 0.476 58.455 58.100 -0.201 0.000 1.142 146 Y CB -1.590 36.854 38.460 -0.027 0.000 1.006 146 Y HN 0.123 nan 8.280 nan 0.000 0.518 147 A N 0.370 123.348 122.820 0.264 0.000 1.908 147 A HA -0.180 4.372 4.320 0.387 0.000 0.218 147 A C 2.523 180.297 177.584 0.318 0.000 1.181 147 A CA 2.205 54.452 52.037 0.351 0.000 0.627 147 A CB -1.252 18.092 19.000 0.574 0.000 0.818 147 A HN 0.384 nan 8.150 nan 0.000 0.445 148 A N -0.461 122.516 122.820 0.263 0.000 1.917 148 A HA -0.269 4.284 4.320 0.387 0.000 0.219 148 A C 2.102 179.757 177.584 0.119 0.000 1.182 148 A CA 1.870 54.010 52.037 0.171 0.000 0.633 148 A CB -0.650 18.243 19.000 -0.178 0.000 0.819 148 A HN 0.703 nan 8.150 nan 0.000 0.448 149 Q N -0.666 119.027 119.800 -0.180 0.000 2.172 149 Q HA -0.027 4.545 4.340 0.387 0.000 0.200 149 Q C 1.876 177.827 176.000 -0.081 0.000 0.964 149 Q CA 1.044 56.617 55.803 -0.383 0.000 0.855 149 Q CB -0.209 27.916 28.738 -1.022 0.000 0.918 149 Q HN 0.607 nan 8.270 nan 0.000 0.444 150 I N 0.227 120.747 120.570 -0.084 0.000 2.353 150 I HA -0.175 4.227 4.170 0.387 0.000 0.248 150 I C 2.228 178.236 176.117 -0.181 0.000 1.119 150 I CA 0.944 62.105 61.300 -0.232 0.000 1.417 150 I CB -0.863 36.978 38.000 -0.265 0.000 1.078 150 I HN 0.068 nan 8.210 nan 0.000 0.421 151 V N 1.313 121.309 119.914 0.137 0.000 2.295 151 V HA -0.255 4.097 4.120 0.387 0.000 0.246 151 V C 2.593 178.848 176.094 0.268 0.000 1.049 151 V CA 1.558 64.046 62.300 0.315 0.000 1.024 151 V CB -0.570 31.425 31.823 0.285 0.000 0.648 151 V HN 0.333 nan 8.190 nan 0.000 0.447 152 L N -0.454 120.960 121.223 0.317 0.000 2.201 152 L HA -0.137 4.435 4.340 0.387 0.000 0.212 152 L C 2.541 179.578 176.870 0.278 0.000 1.105 152 L CA 1.562 56.631 54.840 0.382 0.000 0.775 152 L CB -0.885 41.590 42.059 0.694 0.000 0.913 152 L HN 0.378 nan 8.230 nan 0.000 0.440 153 T N -0.466 114.226 114.554 0.230 0.000 2.770 153 T HA -0.093 4.490 4.350 0.387 0.000 0.263 153 T C 1.652 176.333 174.700 -0.033 0.000 1.039 153 T CA 1.010 63.121 62.100 0.020 0.000 1.142 153 T CB -0.180 68.740 68.868 0.088 0.000 0.868 153 T HN 0.069 nan 8.240 nan 0.000 0.435 154 F N 1.720 121.523 119.950 -0.244 0.000 2.293 154 F HA 0.056 4.827 4.527 0.407 0.000 0.300 154 F C 2.408 177.895 175.800 -0.520 0.000 1.086 154 F CA 0.300 57.922 58.000 -0.629 0.000 1.375 154 F CB -0.805 37.615 39.000 -0.966 0.000 1.045 154 F HN 0.332 nan 8.300 nan 0.000 0.516 155 E N -0.724 119.522 120.200 0.076 0.000 2.106 155 E HA -0.271 4.311 4.350 0.387 0.000 0.192 155 E C 2.267 178.880 176.600 0.021 0.000 0.984 155 E CA 1.087 57.560 56.400 0.122 0.000 0.806 155 E CB -0.498 29.286 29.700 0.141 0.000 0.750 155 E HN 0.403 nan 8.360 nan 0.000 0.458 156 Y N 1.332 121.493 120.300 -0.232 0.000 2.109 156 Y HA -0.177 4.619 4.550 0.411 0.000 0.285 156 Y C 1.939 177.705 175.900 -0.223 0.000 1.131 156 Y CA 1.921 59.832 58.100 -0.315 0.000 1.121 156 Y CB -0.437 37.494 38.460 -0.880 0.000 0.987 156 Y HN 0.011 nan 8.280 nan 0.000 0.495 157 L N -0.489 120.569 121.223 -0.275 0.000 2.043 157 L HA -0.303 4.269 4.340 0.387 0.000 0.212 157 L C 2.498 179.276 176.870 -0.154 0.000 1.075 157 L CA 1.646 56.328 54.840 -0.264 0.000 0.752 157 L CB -0.962 41.091 42.059 -0.011 0.000 0.891 157 L HN 0.321 nan 8.230 nan 0.000 0.432 158 H N -0.308 118.649 119.070 -0.187 0.000 2.421 158 H HA -0.109 4.685 4.556 0.396 0.000 0.298 158 H C 2.633 177.855 175.328 -0.178 0.000 1.087 158 H CA 1.350 57.303 56.048 -0.159 0.000 1.330 158 H CB -0.534 29.190 29.762 -0.064 0.000 1.388 158 H HN 0.426 nan 8.280 nan 0.000 0.526 159 S N 0.118 115.774 115.700 -0.073 0.000 2.419 159 S HA -0.087 4.615 4.470 0.387 0.000 0.233 159 S C 1.675 176.130 174.600 -0.241 0.000 1.016 159 S CA 0.764 58.886 58.200 -0.130 0.000 0.974 159 S CB -0.279 62.852 63.200 -0.115 0.000 0.786 159 S HN 0.107 nan 8.310 nan 0.000 0.492 160 L N 1.861 122.841 121.223 -0.406 0.000 2.611 160 L HA 0.299 4.871 4.340 0.387 0.000 0.229 160 L C 0.130 176.745 176.870 -0.426 0.000 1.137 160 L CA 0.420 54.917 54.840 -0.571 0.000 0.901 160 L CB -1.044 40.352 42.059 -1.106 0.000 1.098 160 L HN 0.242 nan 8.230 nan 0.000 0.456 161 D N -1.395 118.848 120.400 -0.262 0.000 3.068 161 D HA -0.181 4.691 4.640 0.387 0.000 0.218 161 D C 0.011 176.202 176.300 -0.182 0.000 1.145 161 D CA 0.404 54.285 54.000 -0.198 0.000 0.896 161 D CB -0.852 39.842 40.800 -0.177 0.000 1.105 161 D HN 0.073 nan 8.370 nan 0.000 0.423 162 L N 1.012 122.135 121.223 -0.167 0.000 2.325 162 L HA 0.501 5.073 4.340 0.387 0.000 0.279 162 L C 0.684 177.561 176.870 0.011 0.000 1.054 162 L CA -0.573 54.228 54.840 -0.065 0.000 0.804 162 L CB 1.378 43.413 42.059 -0.040 0.000 1.200 162 L HN -0.004 nan 8.230 nan 0.000 0.436 163 I N 3.197 123.770 120.570 0.005 0.000 2.362 163 I HA 0.216 4.618 4.170 0.387 0.000 0.289 163 I C -0.899 175.261 176.117 0.072 0.000 0.994 163 I CA -0.953 60.336 61.300 -0.019 0.000 1.158 163 I CB 1.285 39.261 38.000 -0.040 0.000 1.315 163 I HN 0.463 nan 8.210 nan 0.000 0.451 164 Y N 6.935 127.186 120.300 -0.081 0.000 2.313 164 Y HA 0.402 5.203 4.550 0.418 0.000 0.332 164 Y C 0.209 176.080 175.900 -0.049 0.000 1.071 164 Y CA -0.507 57.539 58.100 -0.090 0.000 1.169 164 Y CB 0.864 39.267 38.460 -0.096 0.000 1.192 164 Y HN 0.472 nan 8.280 nan 0.000 0.487 165 R N 4.048 124.296 120.500 -0.421 0.000 2.727 165 R HA 0.164 4.736 4.340 0.387 0.000 0.410 165 R C -0.961 175.255 176.300 -0.140 0.000 1.101 165 R CA -0.079 55.921 56.100 -0.167 0.000 1.045 165 R CB 0.304 30.582 30.300 -0.036 0.000 1.380 165 R HN 0.522 nan 8.270 nan 0.000 0.587 166 D N 0.828 120.971 120.400 -0.429 0.000 2.992 166 D HA 0.093 4.965 4.640 0.387 0.000 0.372 166 D C -1.030 175.268 176.300 -0.002 0.000 1.374 166 D CA -0.441 53.444 54.000 -0.191 0.000 0.769 166 D CB 0.522 41.156 40.800 -0.278 0.000 1.215 166 D HN 0.026 nan 8.370 nan 0.000 0.473 167 L N 2.127 123.505 121.223 0.258 0.000 2.490 167 L HA 0.295 4.867 4.340 0.387 0.000 0.274 167 L C -0.149 176.633 176.870 -0.146 0.000 1.201 167 L CA 0.922 55.944 54.840 0.302 0.000 0.869 167 L CB -0.034 42.287 42.059 0.436 0.000 1.123 167 L HN 0.244 nan 8.230 nan 0.000 0.484 168 K N 2.711 123.004 120.400 -0.179 0.000 2.740 168 K HA 0.262 4.814 4.320 0.387 0.000 0.279 168 K C -2.825 173.728 176.600 -0.079 0.000 1.038 168 K CA -1.183 54.852 56.287 -0.421 0.000 0.887 168 K CB 0.491 32.673 32.500 -0.530 0.000 1.411 168 K HN 0.096 nan 8.250 nan 0.000 0.381 169 P HA -0.186 nan 4.420 nan 0.000 0.219 169 P C 0.389 177.790 177.300 0.168 0.000 1.146 169 P CA 1.331 64.523 63.100 0.153 0.000 0.808 169 P CB 0.153 31.999 31.700 0.244 0.000 0.779 170 E N -0.589 119.669 120.200 0.097 0.000 2.265 170 E HA -0.109 4.474 4.350 0.387 0.000 0.196 170 E C 1.116 177.733 176.600 0.028 0.000 0.996 170 E CA 0.815 57.205 56.400 -0.017 0.000 0.832 170 E CB -0.782 28.783 29.700 -0.225 0.000 0.756 170 E HN 0.294 nan 8.360 nan 0.000 0.491 171 N N -0.073 118.649 118.700 0.036 0.000 2.235 171 N HA 0.132 5.104 4.740 0.387 0.000 0.209 171 N C -0.711 174.856 175.510 0.096 0.000 1.122 171 N CA 0.162 53.258 53.050 0.077 0.000 0.845 171 N CB 0.622 39.170 38.487 0.101 0.000 1.004 171 N HN 0.110 nan 8.380 nan 0.000 0.499 172 L N 1.369 122.638 121.223 0.077 0.000 2.372 172 L HA 0.487 5.060 4.340 0.387 0.000 0.273 172 L C -0.452 176.453 176.870 0.058 0.000 0.989 172 L CA -0.535 54.333 54.840 0.046 0.000 0.841 172 L CB 1.632 43.681 42.059 -0.016 0.000 1.225 172 L HN -0.248 nan 8.230 nan 0.000 0.414 173 L N 3.671 124.942 121.223 0.081 0.000 2.360 173 L HA 0.562 5.134 4.340 0.387 0.000 0.271 173 L C -0.236 176.664 176.870 0.051 0.000 1.057 173 L CA -0.884 54.009 54.840 0.089 0.000 0.803 173 L CB 1.725 43.869 42.059 0.142 0.000 1.207 173 L HN 0.383 nan 8.230 nan 0.000 0.445 174 I N 1.514 122.111 120.570 0.046 0.000 2.339 174 I HA 0.197 4.599 4.170 0.387 0.000 0.290 174 I C -0.199 175.932 176.117 0.023 0.000 0.994 174 I CA -0.541 60.777 61.300 0.030 0.000 1.191 174 I CB 1.083 39.090 38.000 0.011 0.000 1.343 174 I HN 0.622 nan 8.210 nan 0.000 0.458 175 D N 4.881 125.315 120.400 0.058 0.000 2.447 175 D HA -0.003 4.869 4.640 0.387 0.000 0.265 175 D C 0.778 177.077 176.300 -0.002 0.000 1.250 175 D CA -0.392 53.629 54.000 0.035 0.000 1.046 175 D CB 0.619 41.466 40.800 0.077 0.000 1.095 175 D HN 0.509 nan 8.370 nan 0.000 0.555 176 Q N -1.342 118.449 119.800 -0.014 0.000 2.297 176 Q HA -0.198 4.374 4.340 0.387 0.000 0.208 176 Q C 1.381 177.367 176.000 -0.024 0.000 0.981 176 Q CA 1.634 57.416 55.803 -0.035 0.000 0.876 176 Q CB -0.009 28.713 28.738 -0.027 0.000 0.921 176 Q HN 0.505 nan 8.270 nan 0.000 0.446 177 Q N -2.140 117.687 119.800 0.045 0.000 2.247 177 Q HA 0.250 4.822 4.340 0.387 0.000 0.211 177 Q C 0.432 176.551 176.000 0.199 0.000 0.861 177 Q CA 0.386 56.250 55.803 0.101 0.000 0.949 177 Q CB 1.294 30.110 28.738 0.129 0.000 1.115 177 Q HN 0.471 nan 8.270 nan 0.000 0.507 178 G N -0.247 108.627 108.800 0.124 0.000 2.157 178 G HA2 -0.301 3.891 3.960 0.387 0.000 0.248 178 G HA3 -0.301 3.891 3.960 0.387 0.000 0.248 178 G C -0.337 174.764 174.900 0.334 0.000 0.979 178 G CA -0.272 44.895 45.100 0.112 0.000 0.650 178 G HN 0.335 nan 8.290 nan 0.000 0.529 179 Y N -0.595 119.826 120.300 0.202 0.000 2.432 179 Y HA 0.704 5.448 4.550 0.323 0.000 0.322 179 Y C 1.283 177.232 175.900 0.081 0.000 1.246 179 Y CA -1.047 57.159 58.100 0.178 0.000 1.268 179 Y CB 1.033 39.577 38.460 0.140 0.000 1.276 179 Y HN 0.130 nan 8.280 nan 0.000 0.499 180 I N 1.548 122.192 120.570 0.123 0.000 2.713 180 I HA 0.138 4.540 4.170 0.387 0.000 0.300 180 I C -0.655 175.564 176.117 0.170 0.000 1.009 180 I CA -0.403 60.923 61.300 0.042 0.000 1.305 180 I CB 0.793 38.722 38.000 -0.119 0.000 1.430 180 I HN 0.437 nan 8.210 nan 0.000 0.546 181 Q N 4.739 124.619 119.800 0.134 0.000 2.295 181 Q HA 0.313 4.885 4.340 0.387 0.000 0.259 181 Q C -1.206 174.888 176.000 0.157 0.000 0.966 181 Q CA -0.556 55.353 55.803 0.177 0.000 0.763 181 Q CB 2.229 31.062 28.738 0.159 0.000 1.283 181 Q HN 0.321 nan 8.270 nan 0.000 0.445 182 V N 2.055 122.073 119.914 0.174 0.000 2.614 182 V HA 0.389 4.741 4.120 0.387 0.000 0.291 182 V C 0.614 176.889 176.094 0.302 0.000 1.049 182 V CA 0.370 62.755 62.300 0.141 0.000 1.038 182 V CB 1.411 33.237 31.823 0.004 0.000 0.980 182 V HN 0.737 nan 8.190 nan 0.000 0.481 183 T N 1.963 116.690 114.554 0.289 0.000 2.831 183 T HA 0.457 5.039 4.350 0.387 0.000 0.287 183 T C -0.876 174.054 174.700 0.383 0.000 1.070 183 T CA -0.201 62.121 62.100 0.371 0.000 1.010 183 T CB 1.243 70.257 68.868 0.244 0.000 1.264 183 T HN 0.885 nan 8.240 nan 0.000 0.532 184 D N 0.280 120.891 120.400 0.352 0.000 3.729 184 D HA -0.154 4.718 4.640 0.387 0.000 0.242 184 D C -0.381 176.030 176.300 0.184 0.000 1.091 184 D CA 0.583 54.701 54.000 0.197 0.000 1.096 184 D CB -1.252 39.549 40.800 0.002 0.000 0.901 184 D HN 0.477 nan 8.370 nan 0.000 0.416 185 F N 0.102 120.132 119.950 0.132 0.000 2.639 185 F HA 0.313 5.051 4.527 0.352 0.000 0.300 185 F C 2.297 178.131 175.800 0.058 0.000 1.109 185 F CA 0.106 58.208 58.000 0.171 0.000 1.335 185 F CB 0.649 39.799 39.000 0.249 0.000 1.014 185 F HN 0.408 nan 8.300 nan 0.000 0.537 186 G N -0.016 108.797 108.800 0.021 0.000 2.479 186 G HA2 -0.260 3.932 3.960 0.387 0.000 0.220 186 G HA3 -0.260 3.932 3.960 0.387 0.000 0.220 186 G C 1.077 175.973 174.900 -0.006 0.000 1.115 186 G CA 0.935 46.011 45.100 -0.039 0.000 0.757 186 G HN 0.307 nan 8.290 nan 0.000 0.560 187 F N 0.575 120.457 119.950 -0.114 0.000 2.706 187 F HA 0.585 5.346 4.527 0.390 0.000 0.313 187 F C 1.365 177.092 175.800 -0.121 0.000 1.096 187 F CA -1.381 56.477 58.000 -0.238 0.000 1.219 187 F CB -0.283 38.542 39.000 -0.291 0.000 1.051 187 F HN 0.144 nan 8.300 nan 0.000 0.568 188 A N 1.530 124.422 122.820 0.121 0.000 2.498 188 A HA 0.422 4.974 4.320 0.387 0.000 0.239 188 A C 0.322 178.056 177.584 0.250 0.000 1.068 188 A CA 0.168 52.311 52.037 0.177 0.000 0.766 188 A CB 0.213 19.423 19.000 0.351 0.000 1.003 188 A HN 0.330 nan 8.150 nan 0.000 0.497 189 K N 1.046 121.569 120.400 0.205 0.000 2.546 189 K HA 0.439 4.991 4.320 0.387 0.000 0.264 189 K C -0.915 175.761 176.600 0.127 0.000 0.937 189 K CA -0.623 55.787 56.287 0.205 0.000 0.833 189 K CB 1.521 34.122 32.500 0.169 0.000 1.378 189 K HN 0.723 nan 8.250 nan 0.000 0.432 190 R N 3.369 123.946 120.500 0.128 0.000 2.233 190 R HA 0.380 4.952 4.340 0.387 0.000 0.334 190 R C -1.119 175.175 176.300 -0.010 0.000 1.037 190 R CA -0.479 55.613 56.100 -0.014 0.000 0.920 190 R CB 0.576 30.761 30.300 -0.192 0.000 1.137 190 R HN 0.427 nan 8.270 nan 0.000 0.492 191 V N 0.471 120.356 119.914 -0.049 0.000 2.841 191 V HA 0.539 4.891 4.120 0.387 0.000 0.310 191 V C -0.902 175.143 176.094 -0.081 0.000 1.090 191 V CA -1.223 61.050 62.300 -0.045 0.000 0.930 191 V CB 2.183 33.971 31.823 -0.059 0.000 1.014 191 V HN 0.550 nan 8.190 nan 0.000 0.425 192 K N 2.634 122.998 120.400 -0.061 0.000 2.213 192 K HA 0.739 5.291 4.320 0.387 0.000 0.270 192 K C 0.428 176.986 176.600 -0.070 0.000 1.002 192 K CA 0.357 56.603 56.287 -0.068 0.000 0.868 192 K CB 1.429 33.903 32.500 -0.044 0.000 1.093 192 K HN 1.641 nan 8.250 nan 0.000 0.454 193 G N 2.362 111.106 108.800 -0.094 0.000 2.582 193 G HA2 -0.198 3.994 3.960 0.387 0.000 0.222 193 G HA3 -0.198 3.994 3.960 0.387 0.000 0.222 193 G C -0.869 173.915 174.900 -0.193 0.000 1.311 193 G CA -0.891 44.145 45.100 -0.106 0.000 0.915 193 G HN 0.556 nan 8.290 nan 0.000 0.528 194 R N -0.562 119.777 120.500 -0.268 0.000 2.528 194 R HA 0.672 5.244 4.340 0.387 0.000 0.271 194 R C -0.082 175.766 176.300 -0.753 0.000 1.056 194 R CA 0.140 55.901 56.100 -0.566 0.000 1.117 194 R CB 1.392 31.236 30.300 -0.760 0.000 1.085 194 R HN 0.632 nan 8.270 nan 0.000 0.530 195 T N 0.616 114.524 114.554 -1.077 0.000 2.906 195 T HA 0.558 5.140 4.350 0.387 0.000 0.295 195 T C -1.283 172.624 174.700 -1.323 0.000 1.075 195 T CA -0.576 60.954 62.100 -0.951 0.000 1.005 195 T CB 0.862 69.368 68.868 -0.603 0.000 1.136 195 T HN 0.430 nan 8.240 nan 0.000 0.498 199 C N 1.107 120.245 119.300 -0.270 0.000 3.239 199 C HA 1.059 5.752 4.460 0.387 0.000 0.317 199 C C 0.303 175.064 174.990 -0.383 0.000 1.310 199 C CA 0.074 58.766 59.018 -0.544 0.000 1.371 199 C CB 1.001 27.969 27.740 -1.288 0.000 1.714 199 C HN 1.395 nan 8.230 nan 0.000 0.473 200 G N 0.830 109.519 108.800 -0.185 0.000 2.315 200 G HA2 0.442 4.634 3.960 0.387 0.000 0.296 200 G HA3 0.442 4.634 3.960 0.387 0.000 0.296 200 G C -1.025 173.993 174.900 0.196 0.000 1.289 200 G CA -0.123 45.050 45.100 0.121 0.000 0.996 200 G HN 1.227 nan 8.290 nan 0.000 0.487 201 T N 2.971 117.650 114.554 0.209 0.000 2.771 201 T HA 0.574 5.156 4.350 0.387 0.000 0.281 201 T C -1.195 173.684 174.700 0.298 0.000 0.982 201 T CA -0.627 61.611 62.100 0.230 0.000 0.978 201 T CB 2.112 71.097 68.868 0.195 0.000 0.930 201 T HN 0.337 nan 8.240 nan 0.000 0.447 202 P HA -0.222 nan 4.420 nan 0.000 0.222 202 P C 1.144 178.654 177.300 0.350 0.000 1.159 202 P CA 1.380 64.702 63.100 0.371 0.000 0.920 202 P CB 0.267 32.113 31.700 0.244 0.000 0.793 203 E N -2.535 117.871 120.200 0.344 0.000 2.265 203 E HA -0.156 4.426 4.350 0.387 0.000 0.196 203 E C 1.322 178.073 176.600 0.251 0.000 0.996 203 E CA 0.994 57.582 56.400 0.313 0.000 0.832 203 E CB -0.614 29.287 29.700 0.336 0.000 0.756 203 E HN 0.489 nan 8.360 nan 0.000 0.491 204 Y N -1.089 119.388 120.300 0.295 0.000 2.481 204 Y HA 0.192 4.977 4.550 0.392 0.000 0.247 204 Y C -0.072 176.015 175.900 0.313 0.000 1.151 204 Y CA -0.761 57.540 58.100 0.335 0.000 1.238 204 Y CB 0.686 39.304 38.460 0.263 0.000 1.179 204 Y HN -0.065 nan 8.280 nan 0.000 0.524 205 L N 1.319 122.716 121.223 0.290 0.000 2.462 205 L HA 0.252 4.824 4.340 0.387 0.000 0.272 205 L C 0.711 177.413 176.870 -0.280 0.000 1.166 205 L CA -0.347 54.503 54.840 0.017 0.000 0.880 205 L CB -0.020 42.020 42.059 -0.031 0.000 1.142 205 L HN 0.139 nan 8.230 nan 0.000 0.473 206 A N 6.958 129.443 122.820 -0.558 0.000 2.425 206 A HA 0.426 4.979 4.320 0.387 0.000 0.242 206 A C -1.475 175.559 177.584 -0.918 0.000 1.077 206 A CA -0.825 50.498 52.037 -1.189 0.000 0.781 206 A CB -0.319 18.202 19.000 -0.799 0.000 1.020 206 A HN 0.726 nan 8.150 nan 0.000 0.494 207 P HA -0.195 nan 4.420 nan 0.000 0.215 207 P C 1.233 178.281 177.300 -0.421 0.000 1.153 207 P CA 1.640 64.370 63.100 -0.617 0.000 0.853 207 P CB -0.023 31.358 31.700 -0.533 0.000 0.788 208 E N 0.280 120.247 120.200 -0.389 0.000 2.160 208 E HA -0.175 4.408 4.350 0.387 0.000 0.195 208 E C 2.046 178.495 176.600 -0.252 0.000 0.991 208 E CA 1.180 57.431 56.400 -0.247 0.000 0.810 208 E CB -1.314 28.283 29.700 -0.172 0.000 0.742 208 E HN 0.292 nan 8.360 nan 0.000 0.466 209 I N 1.761 122.086 120.570 -0.408 0.000 2.133 209 I HA -0.249 4.154 4.170 0.387 0.000 0.238 209 I C 3.009 178.944 176.117 -0.303 0.000 1.074 209 I CA 1.473 62.519 61.300 -0.423 0.000 1.342 209 I CB -0.545 37.096 38.000 -0.599 0.000 1.053 209 I HN 0.114 nan 8.210 nan 0.000 0.404 210 I N 0.530 120.881 120.570 -0.366 0.000 2.315 210 I HA -0.268 4.134 4.170 0.387 0.000 0.251 210 I C 1.996 177.961 176.117 -0.253 0.000 1.125 210 I CA 1.885 62.955 61.300 -0.384 0.000 1.392 210 I CB -0.354 37.355 38.000 -0.486 0.000 1.065 210 I HN 0.127 nan 8.210 nan 0.000 0.424 211 L N 1.857 122.957 121.223 -0.204 0.000 2.599 211 L HA 0.100 4.673 4.340 0.387 0.000 0.230 211 L C 1.151 177.982 176.870 -0.065 0.000 1.141 211 L CA 0.583 55.348 54.840 -0.125 0.000 0.877 211 L CB -0.660 41.329 42.059 -0.115 0.000 1.009 211 L HN 0.606 nan 8.230 nan 0.000 0.447 212 S N -0.520 115.149 115.700 -0.052 0.000 3.524 212 S HA -0.225 4.477 4.470 0.387 0.000 0.377 212 S C 0.739 175.404 174.600 0.108 0.000 0.949 212 S CA 0.935 59.164 58.200 0.050 0.000 1.264 212 S CB -1.625 61.606 63.200 0.052 0.000 0.918 212 S HN 0.592 nan 8.310 nan 0.000 0.517 213 K N 0.979 121.421 120.400 0.070 0.000 2.354 213 K HA 0.400 4.952 4.320 0.387 0.000 0.194 213 K C 1.146 177.763 176.600 0.028 0.000 1.038 213 K CA 0.370 56.699 56.287 0.068 0.000 1.052 213 K CB 0.465 32.968 32.500 0.004 0.000 0.861 213 K HN 1.551 nan 8.250 nan 0.000 0.535 214 G N 1.974 110.711 108.800 -0.106 0.000 3.067 214 G HA2 -0.109 4.083 3.960 0.387 0.000 0.686 214 G HA3 -0.109 4.083 3.960 0.387 0.000 0.686 214 G C -0.979 173.687 174.900 -0.391 0.000 1.119 214 G CA -0.684 43.983 45.100 -0.722 0.000 0.790 214 G HN 0.255 nan 8.290 nan 0.000 0.605 215 Y N 0.191 120.149 120.300 -0.569 0.000 2.705 215 Y HA 0.861 5.643 4.550 0.385 0.000 0.332 215 Y C -0.196 175.510 175.900 -0.324 0.000 1.221 215 Y CA -0.958 56.928 58.100 -0.357 0.000 1.059 215 Y CB 0.769 39.063 38.460 -0.276 0.000 1.298 215 Y HN 1.029 nan 8.280 nan 0.000 0.459 216 N N -0.445 118.257 118.700 0.004 0.000 3.455 216 N HA 0.323 5.295 4.740 0.387 0.000 0.358 216 N C -0.164 175.324 175.510 -0.036 0.000 1.580 216 N CA -0.778 52.222 53.050 -0.084 0.000 0.692 216 N CB 0.570 38.986 38.487 -0.117 0.000 1.978 216 N HN 0.691 nan 8.380 nan 0.000 0.651 217 K N -0.475 119.823 120.400 -0.171 0.000 2.281 217 K HA 0.036 4.589 4.320 0.387 0.000 0.203 217 K C 1.630 178.131 176.600 -0.165 0.000 1.046 217 K CA 1.365 57.439 56.287 -0.355 0.000 0.938 217 K CB -0.435 31.625 32.500 -0.733 0.000 0.737 217 K HN 0.561 nan 8.250 nan 0.000 0.458 218 A N 1.202 124.042 122.820 0.033 0.000 2.070 218 A HA -0.127 4.425 4.320 0.387 0.000 0.220 218 A C 2.287 179.977 177.584 0.176 0.000 1.159 218 A CA 1.570 53.734 52.037 0.212 0.000 0.656 218 A CB -0.782 18.331 19.000 0.188 0.000 0.800 218 A HN 0.230 nan 8.150 nan 0.000 0.453 219 V N -2.231 117.701 119.914 0.030 0.000 2.515 219 V HA -0.199 4.153 4.120 0.387 0.000 0.250 219 V C 1.727 177.867 176.094 0.077 0.000 1.058 219 V CA 2.315 64.609 62.300 -0.010 0.000 1.064 219 V CB -0.782 30.914 31.823 -0.212 0.000 0.675 219 V HN 0.362 nan 8.190 nan 0.000 0.461 220 D N 0.077 120.426 120.400 -0.086 0.000 2.117 220 D HA -0.130 4.742 4.640 0.387 0.000 0.198 220 D C 1.830 178.140 176.300 0.018 0.000 0.982 220 D CA 1.855 55.694 54.000 -0.267 0.000 0.828 220 D CB -0.368 39.871 40.800 -0.934 0.000 0.967 220 D HN 0.730 nan 8.370 nan 0.000 0.464 221 W N 0.553 122.005 121.300 0.253 0.000 2.402 221 W HA -0.105 4.788 4.660 0.388 0.000 0.286 221 W C 2.395 179.128 176.519 0.357 0.000 1.221 221 W CA -0.115 57.431 57.345 0.335 0.000 1.257 221 W CB -0.407 29.226 29.460 0.289 0.000 1.120 221 W HN 0.102 nan 8.180 nan 0.000 0.551 222 W N 1.500 123.003 121.300 0.339 0.000 2.379 222 W HA -0.197 4.694 4.660 0.385 0.000 0.307 222 W C 2.060 178.739 176.519 0.268 0.000 1.200 222 W CA 2.310 59.804 57.345 0.248 0.000 1.297 222 W CB -0.952 28.595 29.460 0.145 0.000 1.140 222 W HN -0.093 nan 8.180 nan 0.000 0.507 223 A N 1.395 124.569 122.820 0.589 0.000 1.917 223 A HA -0.265 4.287 4.320 0.387 0.000 0.219 223 A C 2.041 179.912 177.584 0.479 0.000 1.182 223 A CA 2.099 54.472 52.037 0.560 0.000 0.633 223 A CB -1.303 18.035 19.000 0.563 0.000 0.819 223 A HN 0.380 nan 8.150 nan 0.000 0.448 224 L N 0.146 121.669 121.223 0.499 0.000 2.131 224 L HA -0.035 4.537 4.340 0.387 0.000 0.210 224 L C 2.313 179.359 176.870 0.294 0.000 1.092 224 L CA 2.221 57.327 54.840 0.443 0.000 0.759 224 L CB -1.004 41.400 42.059 0.576 0.000 0.903 224 L HN 0.298 nan 8.230 nan 0.000 0.435 225 G N -0.840 108.080 108.800 0.200 0.000 2.459 225 G HA2 -0.227 3.965 3.960 0.387 0.000 0.217 225 G HA3 -0.227 3.965 3.960 0.387 0.000 0.217 225 G C 1.492 176.370 174.900 -0.037 0.000 1.183 225 G CA 1.270 46.377 45.100 0.011 0.000 0.776 225 G HN 0.334 nan 8.290 nan 0.000 0.552 226 V N 0.999 120.847 119.914 -0.110 0.000 2.287 226 V HA -0.183 4.169 4.120 0.387 0.000 0.248 226 V C 2.703 178.812 176.094 0.025 0.000 1.053 226 V CA 1.764 63.944 62.300 -0.201 0.000 1.027 226 V CB -0.746 30.793 31.823 -0.473 0.000 0.646 226 V HN 0.352 nan 8.190 nan 0.000 0.447 227 L N 0.102 121.506 121.223 0.301 0.000 1.990 227 L HA -0.212 4.360 4.340 0.387 0.000 0.213 227 L C 2.256 179.271 176.870 0.242 0.000 1.072 227 L CA 2.107 57.192 54.840 0.408 0.000 0.755 227 L CB -0.489 41.812 42.059 0.402 0.000 0.889 227 L HN 0.240 nan 8.230 nan 0.000 0.432 228 I N -1.879 118.796 120.570 0.174 0.000 2.163 228 I HA -0.353 4.049 4.170 0.387 0.000 0.243 228 I C 2.414 178.557 176.117 0.043 0.000 1.085 228 I CA 1.828 63.169 61.300 0.070 0.000 1.347 228 I CB -0.661 37.298 38.000 -0.067 0.000 1.044 228 I HN 0.348 nan 8.210 nan 0.000 0.408 229 Y N 1.699 121.964 120.300 -0.058 0.000 2.097 229 Y HA -0.328 4.453 4.550 0.385 0.000 0.282 229 Y C 2.637 178.542 175.900 0.007 0.000 1.152 229 Y CA 2.142 60.255 58.100 0.022 0.000 1.136 229 Y CB -0.422 38.038 38.460 0.001 0.000 0.975 229 Y HN 0.144 nan 8.280 nan 0.000 0.498 230 E N -0.328 120.040 120.200 0.280 0.000 2.065 230 E HA -0.313 4.270 4.350 0.387 0.000 0.201 230 E C 2.214 178.823 176.600 0.015 0.000 1.016 230 E CA 2.204 58.694 56.400 0.150 0.000 0.818 230 E CB -0.278 29.535 29.700 0.188 0.000 0.749 230 E HN 0.548 nan 8.360 nan 0.000 0.453 231 M N -0.147 119.478 119.600 0.043 0.000 2.073 231 M HA -0.229 4.483 4.480 0.387 0.000 0.258 231 M C 2.457 178.711 176.300 -0.078 0.000 1.070 231 M CA 1.856 57.130 55.300 -0.044 0.000 1.103 231 M CB -0.308 32.406 32.600 0.191 0.000 1.321 231 M HN 0.192 nan 8.290 nan 0.000 0.405 232 A N -0.465 122.343 122.820 -0.020 0.000 2.016 232 A HA 0.197 4.749 4.320 0.387 0.000 0.217 232 A C 2.212 179.910 177.584 0.190 0.000 1.162 232 A CA 1.540 53.584 52.037 0.011 0.000 0.662 232 A CB -0.513 18.275 19.000 -0.354 0.000 0.812 232 A HN 0.514 nan 8.150 nan 0.000 0.450 233 A N -2.412 120.414 122.820 0.010 0.000 2.085 233 A HA 0.444 4.996 4.320 0.387 0.000 0.208 233 A C 1.842 179.233 177.584 -0.322 0.000 1.191 233 A CA 1.217 53.102 52.037 -0.254 0.000 0.799 233 A CB -0.380 18.025 19.000 -0.992 0.000 0.877 233 A HN 1.757 nan 8.150 nan 0.000 0.473 234 G N -1.944 106.715 108.800 -0.234 0.000 2.176 234 G HA2 -0.247 3.945 3.960 0.387 0.000 0.253 234 G HA3 -0.247 3.945 3.960 0.387 0.000 0.253 234 G C 0.033 174.915 174.900 -0.031 0.000 0.979 234 G CA 0.692 45.699 45.100 -0.155 0.000 0.641 234 G HN 1.693 nan 8.290 nan 0.000 0.530 235 Y N -2.123 118.198 120.300 0.035 0.000 2.552 235 Y HA 0.762 5.545 4.550 0.389 0.000 0.337 235 Y C -2.873 173.147 175.900 0.200 0.000 1.094 235 Y CA -2.626 55.501 58.100 0.045 0.000 1.028 235 Y CB 0.905 39.353 38.460 -0.020 0.000 1.321 235 Y HN 0.074 nan 8.280 nan 0.000 0.456 236 P HA 0.193 nan 4.420 nan 0.000 0.274 236 P C -2.315 175.041 177.300 0.093 0.000 1.246 236 P CA -1.573 61.632 63.100 0.176 0.000 0.795 236 P CB 1.210 32.996 31.700 0.143 0.000 1.006 237 P HA 0.013 nan 4.420 nan 0.000 0.219 237 P C -0.181 176.516 177.300 -1.005 0.000 1.150 237 P CA 1.434 63.744 63.100 -1.317 0.000 0.814 237 P CB -0.015 30.407 31.700 -2.129 0.000 0.787 238 F N 0.530 120.386 119.950 -0.157 0.000 2.532 238 F HA 0.397 5.155 4.527 0.385 0.000 0.365 238 F C 0.009 175.813 175.800 0.007 0.000 1.112 238 F CA -1.404 56.526 58.000 -0.116 0.000 1.082 238 F CB 0.625 39.589 39.000 -0.059 0.000 1.319 238 F HN -0.207 nan 8.300 nan 0.000 0.457 239 F N 1.182 121.175 119.950 0.072 0.000 2.561 239 F HA 1.022 5.781 4.527 0.387 0.000 0.321 239 F C -0.553 175.259 175.800 0.020 0.000 1.065 239 F CA -1.040 56.990 58.000 0.050 0.000 0.934 239 F CB 1.700 40.725 39.000 0.042 0.000 1.215 239 F HN 0.539 nan 8.300 nan 0.000 0.471 240 A N 2.209 125.207 122.820 0.297 0.000 2.483 240 A HA 0.436 4.988 4.320 0.387 0.000 0.306 240 A C -0.813 176.869 177.584 0.163 0.000 1.137 240 A CA -0.499 51.631 52.037 0.155 0.000 0.626 240 A CB 0.627 19.630 19.000 0.004 0.000 1.352 240 A HN 0.702 nan 8.150 nan 0.000 0.508 241 D N -0.206 120.244 120.400 0.084 0.000 2.338 241 D HA 0.336 5.208 4.640 0.387 0.000 0.208 241 D C 0.682 176.995 176.300 0.023 0.000 0.997 241 D CA 1.571 55.608 54.000 0.061 0.000 0.880 241 D CB 0.510 41.340 40.800 0.050 0.000 0.980 241 D HN 0.842 nan 8.370 nan 0.000 0.509 242 E N 1.393 121.587 120.200 -0.010 0.000 2.176 242 E HA 0.364 4.947 4.350 0.387 0.000 0.267 242 E C -2.214 174.306 176.600 -0.132 0.000 0.893 242 E CA -1.846 54.526 56.400 -0.046 0.000 0.761 242 E CB 1.668 31.347 29.700 -0.035 0.000 1.133 242 E HN -0.226 nan 8.360 nan 0.000 0.409 243 P HA -0.281 nan 4.420 nan 0.000 0.219 243 P C 1.746 178.551 177.300 -0.826 0.000 1.158 243 P CA 2.217 65.034 63.100 -0.471 0.000 0.895 243 P CB -0.141 31.366 31.700 -0.321 0.000 0.792 244 I N -2.056 118.251 120.570 -0.438 0.000 2.264 244 I HA -0.302 4.100 4.170 0.387 0.000 0.248 244 I C 2.094 178.105 176.117 -0.177 0.000 1.111 244 I CA 1.837 62.991 61.300 -0.244 0.000 1.382 244 I CB -1.105 36.888 38.000 -0.011 0.000 1.060 244 I HN -0.124 nan 8.210 nan 0.000 0.418 245 Q N 0.996 120.705 119.800 -0.152 0.000 2.170 245 Q HA -0.035 4.537 4.340 0.387 0.000 0.203 245 Q C 2.236 178.175 176.000 -0.101 0.000 0.976 245 Q CA 2.001 57.749 55.803 -0.092 0.000 0.858 245 Q CB -0.245 28.451 28.738 -0.070 0.000 0.907 245 Q HN 0.654 nan 8.270 nan 0.000 0.433 246 I N -0.704 119.757 120.570 -0.181 0.000 2.252 246 I HA -0.292 4.110 4.170 0.387 0.000 0.245 246 I C 1.519 177.606 176.117 -0.050 0.000 1.102 246 I CA 1.253 62.481 61.300 -0.119 0.000 1.385 246 I CB -0.234 37.675 38.000 -0.150 0.000 1.064 246 I HN 0.302 nan 8.210 nan 0.000 0.414 247 Y N 0.964 121.241 120.300 -0.038 0.000 2.274 247 Y HA -0.226 4.555 4.550 0.386 0.000 0.290 247 Y C 2.497 178.327 175.900 -0.116 0.000 1.145 247 Y CA 0.603 58.650 58.100 -0.088 0.000 1.203 247 Y CB -0.352 38.068 38.460 -0.067 0.000 0.984 247 Y HN 0.246 nan 8.280 nan 0.000 0.533 248 E N 0.702 120.938 120.200 0.059 0.000 2.150 248 E HA -0.157 4.426 4.350 0.387 0.000 0.193 248 E C 1.785 178.360 176.600 -0.042 0.000 0.985 248 E CA 1.039 57.439 56.400 0.001 0.000 0.814 248 E CB -0.121 29.576 29.700 -0.005 0.000 0.752 248 E HN 0.537 nan 8.360 nan 0.000 0.466 249 K N 0.663 121.033 120.400 -0.050 0.000 2.116 249 K HA -0.009 4.543 4.320 0.387 0.000 0.203 249 K C 2.067 178.509 176.600 -0.263 0.000 1.052 249 K CA 0.722 56.984 56.287 -0.041 0.000 0.952 249 K CB -0.020 32.547 32.500 0.112 0.000 0.729 249 K HN 0.038 nan 8.250 nan 0.000 0.446 250 I N 1.331 121.603 120.570 -0.497 0.000 2.264 250 I HA -0.273 4.129 4.170 0.387 0.000 0.248 250 I C 2.220 178.106 176.117 -0.385 0.000 1.111 250 I CA 1.172 61.988 61.300 -0.806 0.000 1.382 250 I CB -0.394 37.317 38.000 -0.482 0.000 1.060 250 I HN 0.011 nan 8.210 nan 0.000 0.418 251 V N -1.825 117.954 119.914 -0.226 0.000 2.591 251 V HA -0.125 4.227 4.120 0.387 0.000 0.249 251 V C 2.548 178.591 176.094 -0.086 0.000 1.053 251 V CA 1.324 63.531 62.300 -0.155 0.000 1.068 251 V CB -1.183 30.567 31.823 -0.121 0.000 0.689 251 V HN 0.522 nan 8.190 nan 0.000 0.462 252 S N 1.649 117.310 115.700 -0.064 0.000 2.423 252 S HA -0.034 4.668 4.470 0.387 0.000 0.238 252 S C 1.876 176.482 174.600 0.010 0.000 1.028 252 S CA 1.495 59.683 58.200 -0.020 0.000 1.000 252 S CB -1.202 61.992 63.200 -0.009 0.000 0.797 252 S HN 2.089 nan 8.310 nan 0.000 0.487 253 G N 0.466 109.284 108.800 0.029 0.000 2.212 253 G HA2 -0.230 3.962 3.960 0.387 0.000 0.255 253 G HA3 -0.230 3.962 3.960 0.387 0.000 0.255 253 G C -0.326 174.637 174.900 0.105 0.000 1.062 253 G CA 0.243 45.396 45.100 0.089 0.000 0.815 253 G HN 0.711 nan 8.290 nan 0.000 0.497 254 K N -0.302 120.175 120.400 0.129 0.000 2.545 254 K HA 0.643 5.195 4.320 0.387 0.000 0.252 254 K C -0.104 176.547 176.600 0.086 0.000 0.948 254 K CA -0.799 55.538 56.287 0.084 0.000 0.827 254 K CB 2.887 35.408 32.500 0.036 0.000 1.128 254 K HN 0.177 nan 8.250 nan 0.000 0.429 255 V N 0.936 120.803 119.914 -0.078 0.000 2.815 255 V HA 0.899 5.252 4.120 0.387 0.000 0.314 255 V C -0.153 175.673 176.094 -0.447 0.000 1.064 255 V CA -1.094 60.981 62.300 -0.376 0.000 0.952 255 V CB 1.516 32.961 31.823 -0.631 0.000 1.020 255 V HN 0.809 nan 8.190 nan 0.000 0.439 256 R N 1.819 122.006 120.500 -0.520 0.000 2.532 256 R HA 0.808 5.381 4.340 0.387 0.000 0.297 256 R C -1.335 174.699 176.300 -0.443 0.000 0.984 256 R CA -0.499 55.380 56.100 -0.369 0.000 0.884 256 R CB 1.175 31.370 30.300 -0.174 0.000 1.182 256 R HN 0.627 nan 8.270 nan 0.000 0.442 257 F N 2.563 122.459 119.950 -0.090 0.000 2.432 257 F HA 0.668 5.426 4.527 0.385 0.000 0.329 257 F C -1.521 173.992 175.800 -0.479 0.000 1.076 257 F CA -2.304 55.495 58.000 -0.335 0.000 1.018 257 F CB 1.875 40.691 39.000 -0.305 0.000 1.201 257 F HN 0.398 nan 8.300 nan 0.000 0.489 258 P HA 0.061 nan 4.420 nan 0.000 0.272 258 P C 0.461 177.499 177.300 -0.437 0.000 1.230 258 P CA -0.208 62.542 63.100 -0.583 0.000 0.788 258 P CB 0.873 32.017 31.700 -0.927 0.000 0.949 259 S N 0.802 116.390 115.700 -0.188 0.000 2.447 259 S HA -0.210 4.492 4.470 0.387 0.000 0.233 259 S C 1.442 176.029 174.600 -0.022 0.000 1.006 259 S CA 1.327 59.488 58.200 -0.066 0.000 0.957 259 S CB -1.255 61.948 63.200 0.004 0.000 0.773 259 S HN 0.712 nan 8.310 nan 0.000 0.507 260 H N -1.405 117.664 119.070 -0.001 0.000 2.539 260 H HA 0.409 5.197 4.556 0.386 0.000 0.267 260 H C -0.193 175.246 175.328 0.186 0.000 0.982 260 H CA -0.583 55.508 56.048 0.072 0.000 1.146 260 H CB -0.510 29.294 29.762 0.069 0.000 1.382 260 H HN 0.270 nan 8.280 nan 0.000 0.577 261 F N 3.233 122.934 119.950 -0.416 0.000 2.504 261 F HA 0.142 4.903 4.527 0.389 0.000 0.369 261 F C 0.979 176.672 175.800 -0.177 0.000 1.082 261 F CA -1.009 56.801 58.000 -0.317 0.000 1.216 261 F CB 0.298 39.040 39.000 -0.431 0.000 1.108 261 F HN 0.304 nan 8.300 nan 0.000 0.554 262 S N 1.635 117.350 115.700 0.025 0.000 2.572 262 S HA 0.016 4.718 4.470 0.387 0.000 0.267 262 S C 1.205 175.777 174.600 -0.047 0.000 1.361 262 S CA -0.258 57.950 58.200 0.013 0.000 1.009 262 S CB 0.650 63.883 63.200 0.056 0.000 0.888 262 S HN 0.547 nan 8.310 nan 0.000 0.553 263 S N 0.926 116.611 115.700 -0.024 0.000 2.406 263 S HA -0.073 4.629 4.470 0.387 0.000 0.228 263 S C 1.268 175.838 174.600 -0.050 0.000 1.020 263 S CA 1.003 59.174 58.200 -0.050 0.000 0.965 263 S CB -0.510 62.680 63.200 -0.018 0.000 0.798 263 S HN 0.764 nan 8.310 nan 0.000 0.488 264 D N 1.460 121.873 120.400 0.021 0.000 2.117 264 D HA -0.041 4.831 4.640 0.387 0.000 0.198 264 D C 1.885 178.163 176.300 -0.037 0.000 0.982 264 D CA 0.553 54.627 54.000 0.124 0.000 0.828 264 D CB -0.389 40.559 40.800 0.248 0.000 0.967 264 D HN 0.261 nan 8.370 nan 0.000 0.464 265 L N 1.095 122.162 121.223 -0.259 0.000 2.056 265 L HA -0.102 4.470 4.340 0.387 0.000 0.207 265 L C 1.716 178.158 176.870 -0.714 0.000 1.078 265 L CA 1.772 56.117 54.840 -0.825 0.000 0.749 265 L CB -0.225 41.240 42.059 -0.990 0.000 0.901 265 L HN -0.186 nan 8.230 nan 0.000 0.433 266 K N -0.548 119.508 120.400 -0.572 0.000 2.288 266 K HA -0.133 4.419 4.320 0.387 0.000 0.201 266 K C 1.705 177.990 176.600 -0.526 0.000 1.048 266 K CA 1.230 57.025 56.287 -0.819 0.000 0.956 266 K CB -0.199 31.787 32.500 -0.857 0.000 0.746 266 K HN 0.445 nan 8.250 nan 0.000 0.461 267 D N 0.990 121.207 120.400 -0.304 0.000 2.091 267 D HA -0.116 4.756 4.640 0.387 0.000 0.199 267 D C 1.762 177.916 176.300 -0.244 0.000 0.980 267 D CA 0.721 54.635 54.000 -0.144 0.000 0.831 267 D CB 0.057 40.890 40.800 0.054 0.000 0.987 267 D HN 0.019 nan 8.370 nan 0.000 0.460 268 L N -0.107 120.848 121.223 -0.447 0.000 2.013 268 L HA -0.195 4.377 4.340 0.387 0.000 0.212 268 L C 2.088 178.667 176.870 -0.485 0.000 1.073 268 L CA 0.979 55.373 54.840 -0.743 0.000 0.753 268 L CB -0.218 41.333 42.059 -0.846 0.000 0.890 268 L HN 0.228 nan 8.230 nan 0.000 0.432 269 L N 0.260 121.236 121.223 -0.413 0.000 2.056 269 L HA -0.186 4.386 4.340 0.387 0.000 0.207 269 L C 3.218 180.048 176.870 -0.067 0.000 1.078 269 L CA 2.327 57.047 54.840 -0.201 0.000 0.749 269 L CB -1.512 40.496 42.059 -0.085 0.000 0.901 269 L HN 0.234 nan 8.230 nan 0.000 0.433 270 R N -0.335 120.124 120.500 -0.069 0.000 2.237 270 R HA -0.103 4.469 4.340 0.387 0.000 0.219 270 R C 1.899 178.150 176.300 -0.082 0.000 1.080 270 R CA 1.673 57.793 56.100 0.033 0.000 0.995 270 R CB -1.741 28.605 30.300 0.078 0.000 0.875 270 R HN 0.632 nan 8.270 nan 0.000 0.462 271 N N -0.433 118.111 118.700 -0.260 0.000 2.251 271 N HA 0.005 4.977 4.740 0.387 0.000 0.181 271 N C 1.426 176.814 175.510 -0.204 0.000 1.019 271 N CA 0.831 53.633 53.050 -0.412 0.000 0.862 271 N CB 0.071 37.815 38.487 -1.240 0.000 0.992 271 N HN 0.170 nan 8.380 nan 0.000 0.429 272 L N 0.869 121.990 121.223 -0.169 0.000 2.044 272 L HA 0.044 4.616 4.340 0.387 0.000 0.205 272 L C 1.157 178.021 176.870 -0.010 0.000 1.075 272 L CA 1.337 56.184 54.840 0.011 0.000 0.747 272 L CB -0.638 41.429 42.059 0.013 0.000 0.903 272 L HN 0.240 nan 8.230 nan 0.000 0.435 273 L N 0.215 121.343 121.223 -0.158 0.000 2.855 273 L HA 0.037 4.609 4.340 0.387 0.000 0.245 273 L C 0.340 177.209 176.870 -0.002 0.000 1.276 273 L CA -0.260 54.337 54.840 -0.405 0.000 1.118 273 L CB -0.581 41.242 42.059 -0.393 0.000 1.444 273 L HN 0.237 nan 8.230 nan 0.000 0.440 274 Q N -0.087 119.831 119.800 0.196 0.000 2.314 274 Q HA 0.110 4.682 4.340 0.387 0.000 0.257 274 Q C 0.728 176.973 176.000 0.409 0.000 0.975 274 Q CA 0.089 56.050 55.803 0.263 0.000 0.933 274 Q CB 1.644 30.482 28.738 0.167 0.000 1.195 274 Q HN 0.121 nan 8.270 nan 0.000 0.426 275 V N 2.751 122.868 119.914 0.338 0.000 2.490 275 V HA -0.148 4.204 4.120 0.387 0.000 0.250 275 V C 0.772 176.924 176.094 0.096 0.000 1.061 275 V CA 2.286 64.706 62.300 0.201 0.000 1.064 275 V CB -1.060 30.837 31.823 0.124 0.000 0.670 275 V HN 0.916 nan 8.190 nan 0.000 0.461 276 D N -0.480 119.985 120.400 0.109 0.000 2.347 276 D HA 0.454 5.326 4.640 0.387 0.000 0.235 276 D C 0.833 177.192 176.300 0.098 0.000 1.149 276 D CA -0.475 53.571 54.000 0.077 0.000 0.850 276 D CB 0.963 41.804 40.800 0.067 0.000 1.061 276 D HN 0.046 nan 8.370 nan 0.000 0.487 277 L N 1.809 123.076 121.223 0.074 0.000 2.129 277 L HA -0.106 4.466 4.340 0.387 0.000 0.212 277 L C 3.101 180.024 176.870 0.088 0.000 1.087 277 L CA 2.358 57.249 54.840 0.086 0.000 0.757 277 L CB -0.868 41.219 42.059 0.046 0.000 0.896 277 L HN 0.730 nan 8.230 nan 0.000 0.434 278 T N -2.856 111.739 114.554 0.069 0.000 2.929 278 T HA -0.115 4.467 4.350 0.387 0.000 0.271 278 T C 1.838 176.588 174.700 0.083 0.000 1.085 278 T CA 1.595 63.732 62.100 0.063 0.000 1.125 278 T CB -0.405 68.493 68.868 0.051 0.000 0.874 278 T HN 0.463 nan 8.240 nan 0.000 0.494 279 K N 1.057 121.520 120.400 0.105 0.000 2.374 279 K HA 0.344 4.897 4.320 0.387 0.000 0.202 279 K C 0.968 177.676 176.600 0.179 0.000 1.040 279 K CA -0.370 55.994 56.287 0.129 0.000 1.085 279 K CB -0.007 32.559 32.500 0.109 0.000 0.873 279 K HN 0.467 nan 8.250 nan 0.000 0.539 280 R N 0.643 121.255 120.500 0.187 0.000 2.389 280 R HA 0.288 4.860 4.340 0.387 0.000 0.295 280 R C -0.974 175.504 176.300 0.297 0.000 1.075 280 R CA -0.570 55.675 56.100 0.243 0.000 1.005 280 R CB -0.077 30.384 30.300 0.268 0.000 0.987 280 R HN 0.120 nan 8.270 nan 0.000 0.452 281 F N 2.687 122.665 119.950 0.047 0.000 2.595 281 F HA 0.110 4.868 4.527 0.384 0.000 0.359 281 F C 1.790 177.481 175.800 -0.182 0.000 1.147 281 F CA 1.576 59.547 58.000 -0.049 0.000 1.341 281 F CB 0.713 39.684 39.000 -0.048 0.000 1.104 281 F HN 0.908 nan 8.300 nan 0.000 0.603 282 G N 2.444 111.056 108.800 -0.314 0.000 2.320 282 G HA2 -0.378 3.814 3.960 0.387 0.000 0.242 282 G HA3 -0.378 3.814 3.960 0.387 0.000 0.242 282 G C 0.786 175.607 174.900 -0.132 0.000 1.033 282 G CA 0.456 45.163 45.100 -0.654 0.000 0.620 282 G HN 0.672 nan 8.290 nan 0.000 0.517 283 N N 0.403 119.117 118.700 0.023 0.000 2.453 283 N HA 0.504 5.476 4.740 0.387 0.000 0.270 283 N C -0.092 175.438 175.510 0.033 0.000 1.195 283 N CA 0.019 53.115 53.050 0.078 0.000 0.902 283 N CB -0.037 38.527 38.487 0.128 0.000 1.186 283 N HN 0.649 nan 8.380 nan 0.000 0.510 284 L N -2.529 118.683 121.223 -0.018 0.000 2.389 284 L HA 0.628 5.200 4.340 0.387 0.000 0.249 284 L C 1.332 178.168 176.870 -0.056 0.000 1.083 284 L CA -1.163 53.662 54.840 -0.025 0.000 0.876 284 L CB -0.016 42.036 42.059 -0.010 0.000 1.489 284 L HN -0.250 nan 8.230 nan 0.000 0.412 285 K N 0.599 120.971 120.400 -0.047 0.000 2.044 285 K HA -0.281 4.271 4.320 0.387 0.000 0.224 285 K C 0.944 177.497 176.600 -0.077 0.000 1.056 285 K CA 2.729 58.985 56.287 -0.052 0.000 0.962 285 K CB -1.752 30.723 32.500 -0.042 0.000 0.730 285 K HN 0.739 nan 8.250 nan 0.000 0.453 286 N N 0.931 119.561 118.700 -0.117 0.000 2.521 286 N HA 0.147 5.119 4.740 0.387 0.000 0.188 286 N C 0.880 176.287 175.510 -0.171 0.000 1.146 286 N CA 0.146 53.112 53.050 -0.141 0.000 0.893 286 N CB 0.242 38.632 38.487 -0.162 0.000 0.975 286 N HN 0.562 nan 8.380 nan 0.000 0.451 287 G N 1.052 109.754 108.800 -0.164 0.000 2.614 287 G HA2 -0.404 3.788 3.960 0.387 0.000 0.303 287 G HA3 -0.404 3.788 3.960 0.387 0.000 0.303 287 G C 0.882 175.592 174.900 -0.316 0.000 1.270 287 G CA 0.238 45.235 45.100 -0.172 0.000 0.988 287 G HN 0.145 nan 8.290 nan 0.000 0.551 288 V N 1.707 121.445 119.914 -0.293 0.000 2.568 288 V HA -0.162 4.190 4.120 0.387 0.000 0.253 288 V C 2.674 178.530 176.094 -0.396 0.000 1.072 288 V CA 2.842 64.885 62.300 -0.429 0.000 1.084 288 V CB -0.671 31.035 31.823 -0.196 0.000 0.676 288 V HN 0.637 nan 8.190 nan 0.000 0.469 289 N N 0.499 119.016 118.700 -0.305 0.000 2.272 289 N HA -0.158 4.814 4.740 0.387 0.000 0.185 289 N C 1.407 176.744 175.510 -0.289 0.000 1.014 289 N CA 1.692 54.577 53.050 -0.274 0.000 0.870 289 N CB -0.354 38.014 38.487 -0.197 0.000 0.975 289 N HN 0.566 nan 8.380 nan 0.000 0.433 290 D N 0.484 120.634 120.400 -0.416 0.000 2.264 290 D HA -0.008 4.864 4.640 0.387 0.000 0.208 290 D C 2.001 178.052 176.300 -0.413 0.000 0.966 290 D CA 0.412 54.055 54.000 -0.595 0.000 0.864 290 D CB 0.141 40.226 40.800 -1.191 0.000 0.933 290 D HN 0.384 nan 8.370 nan 0.000 0.499 291 I N 0.648 121.046 120.570 -0.287 0.000 2.339 291 I HA -0.138 4.265 4.170 0.387 0.000 0.245 291 I C 2.101 178.236 176.117 0.031 0.000 1.096 291 I CA 0.607 61.925 61.300 0.029 0.000 1.408 291 I CB -0.090 37.840 38.000 -0.117 0.000 1.092 291 I HN -0.171 nan 8.210 nan 0.000 0.423 292 K N 0.961 121.206 120.400 -0.258 0.000 2.211 292 K HA -0.110 4.442 4.320 0.387 0.000 0.204 292 K C 1.246 177.925 176.600 0.131 0.000 1.047 292 K CA 1.145 57.227 56.287 -0.342 0.000 0.935 292 K CB -0.226 31.722 32.500 -0.920 0.000 0.728 292 K HN 0.331 nan 8.250 nan 0.000 0.452 293 N N 0.238 119.002 118.700 0.106 0.000 2.280 293 N HA -0.056 4.917 4.740 0.387 0.000 0.192 293 N C 0.023 175.704 175.510 0.285 0.000 1.109 293 N CA 0.082 53.240 53.050 0.180 0.000 0.855 293 N CB 0.180 38.701 38.487 0.056 0.000 0.974 293 N HN 0.250 nan 8.380 nan 0.000 0.482 294 H N 1.897 121.180 119.070 0.355 0.000 2.836 294 H HA 0.025 4.814 4.556 0.388 0.000 0.368 294 H C 0.710 176.269 175.328 0.385 0.000 1.164 294 H CA 0.700 56.999 56.048 0.419 0.000 1.425 294 H CB 1.285 31.392 29.762 0.575 0.000 1.414 294 H HN -0.149 nan 8.280 nan 0.000 0.614 295 K N 2.830 123.248 120.400 0.030 0.000 2.063 295 K HA -0.185 4.367 4.320 0.387 0.000 0.208 295 K C 2.026 178.824 176.600 0.330 0.000 1.048 295 K CA 1.570 57.935 56.287 0.130 0.000 0.928 295 K CB -0.403 32.062 32.500 -0.058 0.000 0.713 295 K HN 0.594 nan 8.250 nan 0.000 0.442 296 W N 0.479 122.000 121.300 0.368 0.000 2.342 296 W HA -0.128 4.761 4.660 0.381 0.000 0.297 296 W C 0.717 177.142 176.519 -0.156 0.000 1.213 296 W CA 1.292 58.626 57.345 -0.017 0.000 1.251 296 W CB -0.127 29.195 29.460 -0.230 0.000 1.136 296 W HN -0.016 nan 8.180 nan 0.000 0.526 297 F N 0.342 120.457 119.950 0.275 0.000 2.693 297 F HA 0.242 4.999 4.527 0.383 0.000 0.303 297 F C 2.059 177.884 175.800 0.042 0.000 1.143 297 F CA 0.475 58.526 58.000 0.084 0.000 1.389 297 F CB -1.057 38.173 39.000 0.384 0.000 1.060 297 F HN -0.050 nan 8.300 nan 0.000 0.535 298 A N -0.090 122.818 122.820 0.147 0.000 1.978 298 A HA -0.193 4.359 4.320 0.387 0.000 0.220 298 A C 2.249 179.843 177.584 0.017 0.000 1.170 298 A CA 2.238 54.333 52.037 0.097 0.000 0.636 298 A CB -1.064 17.971 19.000 0.059 0.000 0.810 298 A HN 0.383 nan 8.150 nan 0.000 0.448 299 T N -2.412 112.099 114.554 -0.072 0.000 3.081 299 T HA 0.073 4.655 4.350 0.387 0.000 0.255 299 T C 0.749 175.358 174.700 -0.152 0.000 1.113 299 T CA 0.770 62.801 62.100 -0.115 0.000 1.082 299 T CB -0.529 68.234 68.868 -0.175 0.000 0.939 299 T HN 0.286 nan 8.240 nan 0.000 0.506 300 T N 3.693 118.123 114.554 -0.207 0.000 2.799 300 T HA 0.202 4.784 4.350 0.387 0.000 0.296 300 T C -0.287 174.174 174.700 -0.397 0.000 0.947 300 T CA -0.264 61.593 62.100 -0.405 0.000 1.141 300 T CB 0.663 69.053 68.868 -0.798 0.000 0.891 300 T HN 0.248 nan 8.240 nan 0.000 0.533 301 D N 2.349 122.595 120.400 -0.256 0.000 2.500 301 D HA 0.234 5.107 4.640 0.387 0.000 0.219 301 D C 0.411 176.670 176.300 -0.068 0.000 1.137 301 D CA -0.696 53.247 54.000 -0.094 0.000 0.946 301 D CB 0.141 40.936 40.800 -0.009 0.000 1.022 301 D HN 0.596 nan 8.370 nan 0.000 0.518 302 W N 2.596 123.933 121.300 0.062 0.000 2.308 302 W HA -0.182 4.702 4.660 0.373 0.000 0.301 302 W C 1.718 178.302 176.519 0.107 0.000 1.220 302 W CA 0.342 57.731 57.345 0.073 0.000 1.240 302 W CB -0.380 29.101 29.460 0.035 0.000 1.142 302 W HN 0.458 nan 8.180 nan 0.000 0.521 303 I N -0.066 120.683 120.570 0.298 0.000 2.353 303 I HA -0.185 4.217 4.170 0.387 0.000 0.248 303 I C 2.571 178.820 176.117 0.221 0.000 1.119 303 I CA 1.397 62.832 61.300 0.226 0.000 1.417 303 I CB -1.031 37.051 38.000 0.136 0.000 1.078 303 I HN -0.041 nan 8.210 nan 0.000 0.421 304 A N 0.884 123.796 122.820 0.154 0.000 2.015 304 A HA -0.111 4.441 4.320 0.387 0.000 0.219 304 A C 2.290 179.972 177.584 0.163 0.000 1.163 304 A CA 1.133 53.243 52.037 0.123 0.000 0.646 304 A CB -0.546 18.501 19.000 0.079 0.000 0.806 304 A HN 0.274 nan 8.150 nan 0.000 0.448 305 I N -1.377 119.310 120.570 0.194 0.000 2.142 305 I HA -0.246 4.156 4.170 0.387 0.000 0.240 305 I C 2.347 178.684 176.117 0.366 0.000 1.078 305 I CA 1.712 63.160 61.300 0.248 0.000 1.343 305 I CB -1.495 36.587 38.000 0.136 0.000 1.046 305 I HN 0.599 nan 8.210 nan 0.000 0.405 306 Y N 2.276 122.735 120.300 0.266 0.000 2.102 306 Y HA -0.330 4.460 4.550 0.400 0.000 0.280 306 Y C 2.539 178.428 175.900 -0.018 0.000 1.178 306 Y CA 2.082 60.279 58.100 0.161 0.000 1.146 306 Y CB -0.311 38.162 38.460 0.022 0.000 0.968 306 Y HN 0.324 nan 8.280 nan 0.000 0.504 307 Q N 0.299 120.012 119.800 -0.146 0.000 2.482 307 Q HA 0.035 4.607 4.340 0.387 0.000 0.209 307 Q C -0.003 175.866 176.000 -0.219 0.000 0.961 307 Q CA 0.552 56.214 55.803 -0.235 0.000 0.945 307 Q CB 0.051 28.765 28.738 -0.041 0.000 1.012 307 Q HN 0.403 nan 8.270 nan 0.000 0.515 308 R N 0.037 120.440 120.500 -0.162 0.000 3.261 308 R HA -0.189 4.384 4.340 0.387 0.000 0.257 308 R C 0.276 176.519 176.300 -0.094 0.000 1.014 308 R CA 0.326 56.235 56.100 -0.317 0.000 0.681 308 R CB -0.923 29.027 30.300 -0.583 0.000 1.155 308 R HN 0.035 nan 8.270 nan 0.000 0.424 309 K N -0.316 120.121 120.400 0.062 0.000 2.367 309 K HA 0.175 4.727 4.320 0.387 0.000 0.195 309 K C 0.302 176.975 176.600 0.121 0.000 1.060 309 K CA 0.394 56.719 56.287 0.063 0.000 1.022 309 K CB 0.975 33.502 32.500 0.044 0.000 0.894 309 K HN 0.103 nan 8.250 nan 0.000 0.540 310 V N 2.235 122.295 119.914 0.243 0.000 2.775 310 V HA 0.272 4.625 4.120 0.387 0.000 0.299 310 V C 0.434 176.625 176.094 0.161 0.000 1.062 310 V CA -0.343 62.076 62.300 0.198 0.000 1.063 310 V CB 0.885 32.869 31.823 0.269 0.000 0.994 310 V HN 0.346 nan 8.190 nan 0.000 0.483 311 E N 2.223 122.403 120.200 -0.034 0.000 2.259 311 E HA 0.598 5.180 4.350 0.387 0.000 0.281 311 E C 0.234 176.600 176.600 -0.390 0.000 1.037 311 E CA -0.137 56.187 56.400 -0.127 0.000 0.854 311 E CB 0.948 30.562 29.700 -0.143 0.000 1.051 311 E HN 1.317 nan 8.360 nan 0.000 0.409 312 A N 4.216 126.804 122.820 -0.388 0.000 2.409 312 A HA 0.505 5.057 4.320 0.387 0.000 0.262 312 A C -1.099 176.081 177.584 -0.674 0.000 1.113 312 A CA -0.792 50.759 52.037 -0.811 0.000 0.790 312 A CB 0.248 19.007 19.000 -0.403 0.000 1.046 312 A HN 0.596 nan 8.150 nan 0.000 0.496 313 P HA -0.078 nan 4.420 nan 0.000 0.218 313 P C -0.023 177.001 177.300 -0.461 0.000 1.148 313 P CA 1.307 63.990 63.100 -0.694 0.000 0.822 313 P CB 0.026 31.126 31.700 -0.999 0.000 0.784 314 F N -0.255 119.358 119.950 -0.563 0.000 2.574 314 F HA 0.561 5.317 4.527 0.382 0.000 0.313 314 F C -1.503 174.177 175.800 -0.201 0.000 1.130 314 F CA -1.585 56.207 58.000 -0.345 0.000 0.936 314 F CB 1.248 40.048 39.000 -0.333 0.000 1.219 314 F HN -0.382 nan 8.300 nan 0.000 0.445 315 I N 8.018 128.132 120.570 -0.760 0.000 2.382 315 I HA 0.378 4.780 4.170 0.387 0.000 0.286 315 I C -2.089 173.464 176.117 -0.941 0.000 1.002 315 I CA -1.989 58.882 61.300 -0.716 0.000 1.135 315 I CB 1.631 39.430 38.000 -0.335 0.000 1.288 315 I HN 0.465 nan 8.210 nan 0.000 0.448 316 P HA 0.190 nan 4.420 nan 0.000 0.272 316 P C -0.532 176.628 177.300 -0.233 0.000 1.240 316 P CA -0.446 62.297 63.100 -0.594 0.000 0.791 316 P CB 0.431 31.945 31.700 -0.310 0.000 0.978 317 K N -0.324 120.041 120.400 -0.058 0.000 2.262 317 K HA 0.600 5.152 4.320 0.387 0.000 0.282 317 K C -0.384 176.226 176.600 0.016 0.000 1.066 317 K CA -0.464 55.814 56.287 -0.014 0.000 0.901 317 K CB -0.493 32.025 32.500 0.029 0.000 1.089 317 K HN 0.552 nan 8.250 nan 0.000 0.476 318 F N 1.032 120.983 119.950 0.001 0.000 2.347 318 F HA 0.693 5.452 4.527 0.387 0.000 0.366 318 F C 0.624 176.439 175.800 0.025 0.000 1.107 318 F CA -0.918 57.096 58.000 0.023 0.000 1.058 318 F CB 0.307 39.310 39.000 0.005 0.000 1.236 318 F HN 0.836 nan 8.300 nan 0.000 0.456 319 K N 2.819 123.245 120.400 0.042 0.000 2.290 319 K HA 0.715 5.267 4.320 0.387 0.000 0.250 319 K C 0.519 177.140 176.600 0.035 0.000 1.092 319 K CA -0.204 56.104 56.287 0.035 0.000 1.006 319 K CB 0.423 32.946 32.500 0.039 0.000 1.549 319 K HN 2.891 nan 8.250 nan 0.000 0.436 320 G N 2.444 111.258 108.800 0.023 0.000 2.730 320 G HA2 -0.068 4.124 3.960 0.387 0.000 0.686 320 G HA3 -0.068 4.124 3.960 0.387 0.000 0.686 320 G C -2.964 171.935 174.900 -0.002 0.000 1.343 320 G CA -0.533 44.575 45.100 0.013 0.000 0.826 320 G HN 0.627 nan 8.290 nan 0.000 0.582 321 P HA 0.477 nan 4.420 nan 0.000 0.282 321 P C 0.941 178.042 177.300 -0.333 0.000 1.262 321 P CA 1.449 64.475 63.100 -0.123 0.000 0.773 321 P CB 0.989 32.642 31.700 -0.079 0.000 0.879 322 G N 2.226 110.767 108.800 -0.433 0.000 2.157 322 G HA2 -0.219 3.973 3.960 0.387 0.000 0.239 322 G HA3 -0.219 3.973 3.960 0.387 0.000 0.239 322 G C 0.015 174.863 174.900 -0.087 0.000 0.982 322 G CA -0.063 44.710 45.100 -0.544 0.000 0.650 322 G HN 0.657 nan 8.290 nan 0.000 0.527 323 D N 0.147 120.577 120.400 0.051 0.000 2.383 323 D HA 0.532 5.405 4.640 0.387 0.000 0.252 323 D C 1.283 177.742 176.300 0.264 0.000 1.166 323 D CA 0.866 54.942 54.000 0.126 0.000 0.879 323 D CB 0.736 41.602 40.800 0.110 0.000 1.164 323 D HN -0.034 nan 8.370 nan 0.000 0.462 324 T N 1.803 116.502 114.554 0.242 0.000 3.054 324 T HA 0.029 4.612 4.350 0.387 0.000 0.255 324 T C 1.725 176.651 174.700 0.378 0.000 1.035 324 T CA 0.014 62.326 62.100 0.353 0.000 0.941 324 T CB 0.080 69.060 68.868 0.187 0.000 1.026 324 T HN 0.361 nan 8.240 nan 0.000 0.533 325 S N 2.636 118.489 115.700 0.255 0.000 2.392 325 S HA -0.157 4.545 4.470 0.387 0.000 0.232 325 S C 1.794 176.501 174.600 0.178 0.000 1.041 325 S CA 1.005 59.317 58.200 0.186 0.000 1.026 325 S CB -0.239 63.042 63.200 0.135 0.000 0.845 325 S HN 0.508 nan 8.310 nan 0.000 0.465 326 N N 0.465 119.279 118.700 0.190 0.000 2.521 326 N HA 0.176 5.148 4.740 0.387 0.000 0.188 326 N C -0.731 174.681 175.510 -0.163 0.000 1.146 326 N CA 0.462 53.529 53.050 0.028 0.000 0.893 326 N CB 0.014 38.510 38.487 0.015 0.000 0.975 326 N HN 0.330 nan 8.380 nan 0.000 0.451 327 F N 0.030 120.063 119.950 0.138 0.000 2.563 327 F HA 0.307 5.060 4.527 0.377 0.000 0.316 327 F C 0.602 176.463 175.800 0.102 0.000 1.076 327 F CA -1.285 56.806 58.000 0.151 0.000 0.921 327 F CB 1.095 40.228 39.000 0.223 0.000 1.209 327 F HN -0.278 nan 8.300 nan 0.000 0.462 328 D N 0.756 121.315 120.400 0.264 0.000 2.363 328 D HA 0.121 4.993 4.640 0.387 0.000 0.240 328 D C -0.670 175.611 176.300 -0.031 0.000 1.236 328 D CA 0.211 54.223 54.000 0.020 0.000 0.927 328 D CB 0.522 41.207 40.800 -0.191 0.000 1.150 328 D HN 0.322 nan 8.370 nan 0.000 0.458 329 D N -0.024 120.278 120.400 -0.163 0.000 2.177 329 D HA 0.299 5.172 4.640 0.387 0.000 0.247 329 D C -0.552 175.567 176.300 -0.302 0.000 1.063 329 D CA -0.037 53.904 54.000 -0.097 0.000 0.867 329 D CB 0.772 41.559 40.800 -0.023 0.000 1.168 329 D HN 0.236 nan 8.370 nan 0.000 0.445 330 Y N -0.520 119.807 120.300 0.045 0.000 2.545 330 Y HA 0.389 5.170 4.550 0.385 0.000 0.348 330 Y C 0.923 176.837 175.900 0.024 0.000 1.002 330 Y CA -1.067 57.052 58.100 0.032 0.000 1.039 330 Y CB 0.928 39.403 38.460 0.025 0.000 1.271 330 Y HN 0.333 nan 8.280 nan 0.000 0.467 331 E N 1.959 122.268 120.200 0.183 0.000 2.415 331 E HA 0.158 4.740 4.350 0.387 0.000 0.260 331 E C -0.411 176.248 176.600 0.098 0.000 1.016 331 E CA -0.503 55.962 56.400 0.109 0.000 0.924 331 E CB 0.038 29.789 29.700 0.084 0.000 0.961 331 E HN 0.444 nan 8.360 nan 0.000 0.459 332 E N 1.012 121.256 120.200 0.073 0.000 2.366 332 E HA 0.514 5.096 4.350 0.387 0.000 0.266 332 E C 0.239 176.863 176.600 0.041 0.000 1.051 332 E CA 0.334 56.767 56.400 0.055 0.000 0.884 332 E CB 1.141 30.869 29.700 0.046 0.000 1.006 332 E HN 0.820 nan 8.360 nan 0.000 0.417 333 E N 0.311 120.529 120.200 0.030 0.000 2.317 333 E HA 0.536 5.118 4.350 0.387 0.000 0.270 333 E C -0.148 176.466 176.600 0.023 0.000 0.885 333 E CA -0.505 55.910 56.400 0.025 0.000 0.760 333 E CB 0.708 30.420 29.700 0.019 0.000 1.227 333 E HN 0.564 nan 8.360 nan 0.000 0.434 334 E N 0.746 120.960 120.200 0.023 0.000 2.383 334 E HA 0.570 5.152 4.350 0.387 0.000 0.264 334 E C -0.271 176.345 176.600 0.028 0.000 1.050 334 E CA -0.340 56.075 56.400 0.026 0.000 0.896 334 E CB 0.618 30.333 29.700 0.024 0.000 0.982 334 E HN 0.629 nan 8.360 nan 0.000 0.424 335 I N 1.448 122.041 120.570 0.038 0.000 2.315 335 I HA 0.580 4.982 4.170 0.387 0.000 0.291 335 I C 0.790 176.938 176.117 0.050 0.000 1.006 335 I CA -0.349 60.982 61.300 0.052 0.000 1.265 335 I CB 1.207 39.258 38.000 0.086 0.000 1.387 335 I HN 0.798 nan 8.210 nan 0.000 0.475 336 R N 6.022 126.546 120.500 0.041 0.000 2.494 336 R HA 0.801 5.374 4.340 0.387 0.000 0.305 336 R C -1.316 175.009 176.300 0.042 0.000 0.959 336 R CA -0.452 55.669 56.100 0.036 0.000 0.864 336 R CB 1.340 31.653 30.300 0.022 0.000 1.159 336 R HN 0.468 nan 8.270 nan 0.000 0.446 340 N N 0.742 119.455 118.700 0.021 0.000 3.270 340 N HA 0.547 5.519 4.740 0.387 0.000 0.227 340 N C -0.838 174.684 175.510 0.021 0.000 1.071 340 N CA 0.159 53.221 53.050 0.019 0.000 1.073 340 N CB 0.722 39.218 38.487 0.015 0.000 1.633 340 N HN 1.095 nan 8.380 nan 0.000 0.664 341 E N 1.380 121.595 120.200 0.025 0.000 2.257 341 E HA 0.178 4.760 4.350 0.387 0.000 0.278 341 E C 0.446 177.062 176.600 0.026 0.000 1.049 341 E CA -0.517 55.900 56.400 0.028 0.000 0.876 341 E CB 0.582 30.305 29.700 0.037 0.000 1.035 341 E HN 0.502 nan 8.360 nan 0.000 0.419 342 K N 2.879 123.292 120.400 0.021 0.000 1.963 342 K HA -0.050 4.502 4.320 0.387 0.000 0.216 342 K C 0.766 177.395 176.600 0.048 0.000 1.045 342 K CA 1.040 57.340 56.287 0.022 0.000 0.954 342 K CB -0.242 32.258 32.500 -0.000 0.000 0.732 342 K HN 0.594 nan 8.250 nan 0.000 0.442 343 C N 0.289 119.643 119.300 0.091 0.000 3.471 343 C HA 0.423 5.115 4.460 0.387 0.000 0.191 343 C C 1.555 176.659 174.990 0.189 0.000 1.480 343 C CA -1.089 58.010 59.018 0.135 0.000 1.281 343 C CB -0.064 27.790 27.740 0.190 0.000 1.898 343 C HN 0.550 nan 8.230 nan 0.000 0.533 344 G N 1.843 110.713 108.800 0.116 0.000 2.459 344 G HA2 -0.110 4.082 3.960 0.387 0.000 0.217 344 G HA3 -0.110 4.082 3.960 0.387 0.000 0.217 344 G C 1.789 176.741 174.900 0.087 0.000 1.183 344 G CA 1.823 46.991 45.100 0.113 0.000 0.776 344 G HN 0.767 nan 8.290 nan 0.000 0.552 345 K N 0.739 121.159 120.400 0.033 0.000 2.001 345 K HA -0.174 4.378 4.320 0.387 0.000 0.214 345 K C 2.268 178.824 176.600 -0.074 0.000 1.050 345 K CA 2.264 58.544 56.287 -0.013 0.000 0.934 345 K CB -1.042 31.442 32.500 -0.028 0.000 0.718 345 K HN 0.457 nan 8.250 nan 0.000 0.443 346 E N -0.568 119.542 120.200 -0.150 0.000 2.130 346 E HA -0.075 4.507 4.350 0.387 0.000 0.196 346 E C 1.347 177.586 176.600 -0.602 0.000 0.998 346 E CA 1.617 57.763 56.400 -0.424 0.000 0.806 346 E CB -0.236 29.088 29.700 -0.627 0.000 0.738 346 E HN 0.706 nan 8.360 nan 0.000 0.459 347 F N 0.208 120.159 119.950 0.001 0.000 2.668 347 F HA 0.168 4.927 4.527 0.386 0.000 0.297 347 F C 1.593 177.442 175.800 0.083 0.000 1.124 347 F CA 0.001 58.022 58.000 0.035 0.000 1.353 347 F CB -0.293 38.687 39.000 -0.034 0.000 0.992 347 F HN -0.056 nan 8.300 nan 0.000 0.524 348 T N -1.321 113.305 114.554 0.119 0.000 2.635 348 T HA -0.319 4.263 4.350 0.387 0.000 0.267 348 T C 1.703 176.477 174.700 0.122 0.000 1.040 348 T CA 1.857 64.022 62.100 0.108 0.000 1.156 348 T CB -0.484 68.410 68.868 0.044 0.000 0.863 348 T HN 0.607 nan 8.240 nan 0.000 0.430 349 E N 0.607 120.863 120.200 0.093 0.000 2.482 349 E HA 0.033 4.615 4.350 0.387 0.000 0.196 349 E C 0.742 177.408 176.600 0.110 0.000 1.047 349 E CA -0.429 56.010 56.400 0.064 0.000 0.869 349 E CB -0.418 29.280 29.700 -0.003 0.000 0.836 349 E HN 0.535 nan 8.360 nan 0.000 0.520 350 F N 0.000 120.002 119.950 0.087 0.000 2.286 350 F HA 0.000 4.758 4.527 0.386 0.000 0.279 350 F CA 0.000 58.057 58.000 0.095 0.000 1.383 350 F CB 0.000 39.086 39.000 0.144 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574