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 2fds_1_A DATA FIRST_RESID 1 DATA SEQUENCE HFKTKLKNRR NEVNTCLCIG LDPDEDDIKN FMRNEEKNGY KNVKNNMNXN DATA SEQUENCE NNRIENVIKI GKEILLTDEE NIENLSEEDK FFYFFNHFCF YIINNTKEYA DATA SEQUENCE LIYKMNFAFY IPYGSVGINA LKNVFDYLNS MNIPTMLDMK INDIGNTVKN DATA SEQUENCE YRKFIFEYLK SDSCTINVYM GTSMLKDICF DYEKNKYYSA YVLIKTTNKD DATA SEQUENCE SFIFQNELSI NDKQAYIVMA EETQKMATDL KIDQNNEFIG FVVGSNAFEE DATA SEQUENCE MKIIRNKFPD SYILSPGIXX XXXDLYKTLK NGYNKDYEKL LINVGRAITK DATA SEQUENCE SPNPKKSSES YYNQIIQIFK DIEN 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 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.433 175.328 0.174 0.000 0.993 1 H CA 0.000 56.100 56.048 0.088 0.000 1.023 1 H CB 0.000 29.810 29.762 0.080 0.000 1.292 2 F N 3.171 123.035 119.950 -0.143 0.000 2.134 2 F HA -0.028 4.501 4.527 0.003 0.000 0.299 2 F C 2.269 178.091 175.800 0.037 0.000 1.097 2 F CA 1.278 59.209 58.000 -0.116 0.000 1.264 2 F CB 0.183 39.083 39.000 -0.167 0.000 1.001 2 F HN -0.028 nan 8.300 nan 0.000 0.479 3 K N -0.383 120.033 120.400 0.026 0.000 2.074 3 K HA -0.181 4.141 4.320 0.003 0.000 0.209 3 K C 1.856 178.450 176.600 -0.010 0.000 1.048 3 K CA 2.047 58.331 56.287 -0.004 0.000 0.926 3 K CB -0.570 31.978 32.500 0.081 0.000 0.713 3 K HN 0.272 nan 8.250 nan 0.000 0.444 4 T N 1.143 115.716 114.554 0.032 0.000 2.777 4 T HA -0.132 4.219 4.350 0.003 0.000 0.266 4 T C 1.845 176.562 174.700 0.028 0.000 1.040 4 T CA 1.224 63.347 62.100 0.038 0.000 1.141 4 T CB -0.040 68.869 68.868 0.068 0.000 0.868 4 T HN 0.271 nan 8.240 nan 0.000 0.444 5 K N 0.718 121.147 120.400 0.049 0.000 2.057 5 K HA 0.000 4.322 4.320 0.003 0.000 0.207 5 K C 2.272 178.874 176.600 0.003 0.000 1.049 5 K CA 1.018 57.348 56.287 0.072 0.000 0.931 5 K CB -0.282 32.328 32.500 0.183 0.000 0.714 5 K HN 0.260 nan 8.250 nan 0.000 0.440 6 L N 0.931 122.056 121.223 -0.163 0.000 2.056 6 L HA -0.188 4.154 4.340 0.003 0.000 0.207 6 L C 2.705 179.541 176.870 -0.057 0.000 1.078 6 L CA 1.388 56.117 54.840 -0.186 0.000 0.749 6 L CB -0.355 41.461 42.059 -0.405 0.000 0.901 6 L HN 0.295 nan 8.230 nan 0.000 0.433 7 K N 0.076 120.448 120.400 -0.046 0.000 2.026 7 K HA -0.210 4.111 4.320 0.003 0.000 0.208 7 K C 1.843 178.435 176.600 -0.014 0.000 1.048 7 K CA 1.718 57.988 56.287 -0.028 0.000 0.929 7 K CB 0.013 32.498 32.500 -0.024 0.000 0.713 7 K HN 0.279 nan 8.250 nan 0.000 0.439 8 N N 0.904 119.605 118.700 0.002 0.000 2.104 8 N HA -0.190 4.552 4.740 0.003 0.000 0.190 8 N C 1.844 177.369 175.510 0.025 0.000 1.024 8 N CA 1.190 54.249 53.050 0.015 0.000 0.853 8 N CB -0.329 38.174 38.487 0.028 0.000 1.008 8 N HN 0.187 nan 8.380 nan 0.000 0.424 9 R N 1.553 122.074 120.500 0.035 0.000 2.075 9 R HA 0.067 4.409 4.340 0.003 0.000 0.232 9 R C 2.126 178.462 176.300 0.060 0.000 1.126 9 R CA 1.035 57.167 56.100 0.053 0.000 0.963 9 R CB -0.349 29.995 30.300 0.073 0.000 0.858 9 R HN 0.096 nan 8.270 nan 0.000 0.435 10 R N 0.504 121.035 120.500 0.052 0.000 2.091 10 R HA -0.133 4.209 4.340 0.003 0.000 0.238 10 R C 1.187 177.521 176.300 0.057 0.000 1.136 10 R CA 1.944 58.086 56.100 0.069 0.000 0.959 10 R CB -0.602 29.719 30.300 0.036 0.000 0.856 10 R HN 0.298 nan 8.270 nan 0.000 0.437 11 N N 1.045 119.758 118.700 0.021 0.000 2.205 11 N HA -0.151 4.591 4.740 0.003 0.000 0.186 11 N C 1.554 177.086 175.510 0.038 0.000 1.015 11 N CA 1.424 54.482 53.050 0.013 0.000 0.862 11 N CB -0.110 38.374 38.487 -0.004 0.000 0.986 11 N HN 0.490 nan 8.380 nan 0.000 0.429 12 E N -0.190 120.037 120.200 0.046 0.000 2.033 12 E HA -0.060 4.292 4.350 0.003 0.000 0.189 12 E C 1.791 178.435 176.600 0.073 0.000 0.979 12 E CA 1.170 57.598 56.400 0.047 0.000 0.802 12 E CB 0.144 29.864 29.700 0.034 0.000 0.763 12 E HN 0.297 nan 8.360 nan 0.000 0.449 13 V N -1.396 118.581 119.914 0.105 0.000 3.650 13 V HA 0.109 4.231 4.120 0.003 0.000 0.271 13 V C 0.708 176.982 176.094 0.301 0.000 1.281 13 V CA -0.061 62.334 62.300 0.159 0.000 1.120 13 V CB -0.320 31.582 31.823 0.131 0.000 0.856 13 V HN 0.332 nan 8.190 nan 0.000 0.443 14 N N 1.091 119.938 118.700 0.245 0.000 2.688 14 N HA -0.194 4.548 4.740 0.003 0.000 0.258 14 N C -0.103 175.601 175.510 0.323 0.000 1.016 14 N CA 1.383 54.604 53.050 0.285 0.000 0.747 14 N CB -0.835 37.807 38.487 0.258 0.000 0.895 14 N HN 0.856 nan 8.380 nan 0.000 0.543 15 T N -1.195 113.553 114.554 0.323 0.000 2.749 15 T HA 0.352 4.703 4.350 0.003 0.000 0.310 15 T C 0.674 175.511 174.700 0.229 0.000 1.496 15 T CA 0.000 62.242 62.100 0.236 0.000 1.006 15 T CB 0.456 69.496 68.868 0.286 0.000 1.457 15 T HN 0.341 nan 8.240 nan 0.000 0.497 16 C N 2.420 121.818 119.300 0.162 0.000 3.000 16 C HA 0.661 5.123 4.460 0.003 0.000 0.286 16 C C 0.625 175.660 174.990 0.075 0.000 1.343 16 C CA -0.662 58.438 59.018 0.137 0.000 1.742 16 C CB -1.939 25.890 27.740 0.150 0.000 2.200 16 C HN 0.708 nan 8.230 nan 0.000 0.621 17 L N 2.347 123.618 121.223 0.080 0.000 2.534 17 L HA 0.298 4.640 4.340 0.003 0.000 0.271 17 L C 0.133 176.988 176.870 -0.026 0.000 1.178 17 L CA 0.239 55.099 54.840 0.033 0.000 0.907 17 L CB -0.055 42.062 42.059 0.096 0.000 1.164 17 L HN 0.615 nan 8.230 nan 0.000 0.482 18 C N 7.321 126.578 119.300 -0.073 0.000 2.281 18 C HA 0.526 4.988 4.460 0.003 0.000 0.325 18 C C 0.152 175.031 174.990 -0.185 0.000 1.282 18 C CA -1.038 57.909 59.018 -0.119 0.000 1.640 18 C CB -0.771 26.927 27.740 -0.070 0.000 2.288 18 C HN 0.730 nan 8.230 nan 0.000 0.507 19 I N 6.146 126.524 120.570 -0.320 0.000 2.315 19 I HA 0.326 4.498 4.170 0.003 0.000 0.291 19 I C 1.169 177.204 176.117 -0.138 0.000 1.006 19 I CA 0.171 61.293 61.300 -0.296 0.000 1.265 19 I CB 1.031 38.747 38.000 -0.473 0.000 1.387 19 I HN 0.890 nan 8.210 nan 0.000 0.475 20 G N 6.879 115.625 108.800 -0.089 0.000 2.355 20 G HA2 0.425 4.387 3.960 0.003 0.000 0.276 20 G HA3 0.425 4.387 3.960 0.003 0.000 0.276 20 G C -0.818 174.070 174.900 -0.019 0.000 1.198 20 G CA -0.306 44.771 45.100 -0.038 0.000 0.876 20 G HN 0.433 nan 8.290 nan 0.000 0.478 21 L N 2.507 123.751 121.223 0.035 0.000 2.356 21 L HA 0.502 4.844 4.340 0.003 0.000 0.264 21 L C -1.048 175.827 176.870 0.007 0.000 1.029 21 L CA -0.823 54.033 54.840 0.026 0.000 0.897 21 L CB 1.297 43.399 42.059 0.071 0.000 1.256 21 L HN 0.289 nan 8.230 nan 0.000 0.444 22 D N 5.927 126.183 120.400 -0.239 0.000 2.502 22 D HA 0.299 4.941 4.640 0.003 0.000 0.301 22 D C -2.588 173.312 176.300 -0.667 0.000 1.202 22 D CA -1.077 52.478 54.000 -0.741 0.000 0.878 22 D CB 0.998 40.949 40.800 -1.415 0.000 1.062 22 D HN 0.337 nan 8.370 nan 0.000 0.499 23 P HA 0.107 nan 4.420 nan 0.000 0.276 23 P C -0.347 176.900 177.300 -0.088 0.000 1.243 23 P CA -0.184 62.743 63.100 -0.289 0.000 0.768 23 P CB 1.298 32.637 31.700 -0.603 0.000 0.856 24 D N 0.840 121.225 120.400 -0.025 0.000 2.506 24 D HA 0.159 4.801 4.640 0.003 0.000 0.254 24 D C 0.985 177.357 176.300 0.120 0.000 1.089 24 D CA -0.797 53.323 54.000 0.199 0.000 1.050 24 D CB 0.567 41.513 40.800 0.243 0.000 1.221 24 D HN 0.232 nan 8.370 nan 0.000 0.589 25 E N -0.856 119.476 120.200 0.220 0.000 2.118 25 E HA -0.180 4.172 4.350 0.003 0.000 0.195 25 E C 0.785 177.423 176.600 0.063 0.000 0.992 25 E CA 1.282 57.800 56.400 0.197 0.000 0.804 25 E CB 0.003 29.820 29.700 0.195 0.000 0.741 25 E HN 0.431 nan 8.360 nan 0.000 0.458 26 D N 0.480 120.891 120.400 0.018 0.000 2.224 26 D HA -0.110 4.532 4.640 0.003 0.000 0.205 26 D C 1.340 177.571 176.300 -0.114 0.000 0.965 26 D CA 0.709 54.692 54.000 -0.029 0.000 0.852 26 D CB -0.154 40.641 40.800 -0.008 0.000 0.947 26 D HN 0.127 nan 8.370 nan 0.000 0.494 27 D N 0.246 120.510 120.400 -0.227 0.000 2.097 27 D HA -0.088 4.554 4.640 0.003 0.000 0.197 27 D C 2.154 178.078 176.300 -0.627 0.000 0.984 27 D CA 0.443 54.119 54.000 -0.540 0.000 0.826 27 D CB 0.017 40.264 40.800 -0.921 0.000 0.973 27 D HN 0.159 nan 8.370 nan 0.000 0.460 28 I N 1.165 121.457 120.570 -0.463 0.000 2.252 28 I HA -0.168 4.004 4.170 0.003 0.000 0.245 28 I C 2.328 178.411 176.117 -0.056 0.000 1.102 28 I CA 0.861 62.011 61.300 -0.249 0.000 1.385 28 I CB -0.969 36.971 38.000 -0.100 0.000 1.064 28 I HN 0.028 nan 8.210 nan 0.000 0.414 29 K N 1.213 121.593 120.400 -0.034 0.000 2.032 29 K HA -0.220 4.102 4.320 0.003 0.000 0.209 29 K C 1.893 178.428 176.600 -0.108 0.000 1.048 29 K CA 1.832 58.089 56.287 -0.050 0.000 0.927 29 K CB 0.019 32.506 32.500 -0.020 0.000 0.712 29 K HN 0.234 nan 8.250 nan 0.000 0.441 30 N N 0.335 118.979 118.700 -0.094 0.000 2.120 30 N HA -0.177 4.564 4.740 0.003 0.000 0.188 30 N C 1.578 177.041 175.510 -0.079 0.000 1.024 30 N CA 1.252 54.254 53.050 -0.080 0.000 0.852 30 N CB -0.505 37.954 38.487 -0.046 0.000 1.003 30 N HN 0.226 nan 8.380 nan 0.000 0.424 31 F N 1.291 121.116 119.950 -0.208 0.000 2.102 31 F HA -0.123 4.406 4.527 0.003 0.000 0.298 31 F C 2.493 178.121 175.800 -0.286 0.000 1.105 31 F CA 1.198 59.101 58.000 -0.161 0.000 1.239 31 F CB -0.139 38.850 39.000 -0.019 0.000 0.991 31 F HN -0.033 nan 8.300 nan 0.000 0.474 32 M N 0.437 119.776 119.600 -0.436 0.000 2.086 32 M HA -0.237 4.244 4.480 0.003 0.000 0.261 32 M C 2.302 178.164 176.300 -0.729 0.000 1.067 32 M CA 1.945 56.602 55.300 -1.071 0.000 1.116 32 M CB -0.323 31.545 32.600 -1.220 0.000 1.348 32 M HN 0.093 nan 8.290 nan 0.000 0.407 33 R N 0.128 120.366 120.500 -0.437 0.000 2.091 33 R HA -0.130 4.212 4.340 0.003 0.000 0.238 33 R C 1.879 177.988 176.300 -0.319 0.000 1.136 33 R CA 1.775 57.690 56.100 -0.308 0.000 0.959 33 R CB -0.682 29.502 30.300 -0.193 0.000 0.856 33 R HN 0.484 nan 8.270 nan 0.000 0.437 34 N N 0.514 119.012 118.700 -0.337 0.000 2.188 34 N HA -0.131 4.611 4.740 0.003 0.000 0.184 34 N C 1.571 176.822 175.510 -0.431 0.000 1.018 34 N CA 1.051 53.911 53.050 -0.316 0.000 0.858 34 N CB -0.108 38.220 38.487 -0.265 0.000 0.989 34 N HN 0.191 nan 8.380 nan 0.000 0.426 35 E N 1.026 120.828 120.200 -0.665 0.000 2.106 35 E HA -0.102 4.250 4.350 0.003 0.000 0.192 35 E C 1.389 177.485 176.600 -0.839 0.000 0.984 35 E CA 0.673 56.582 56.400 -0.818 0.000 0.806 35 E CB -0.173 28.904 29.700 -1.039 0.000 0.750 35 E HN 0.541 nan 8.360 nan 0.000 0.458 36 E N 0.450 120.252 120.200 -0.663 0.000 2.478 36 E HA -0.108 4.244 4.350 0.003 0.000 0.198 36 E C 1.529 178.021 176.600 -0.180 0.000 1.046 36 E CA 0.618 56.801 56.400 -0.362 0.000 0.870 36 E CB 0.067 29.630 29.700 -0.229 0.000 0.818 36 E HN 0.190 nan 8.360 nan 0.000 0.527 37 K N -0.079 120.197 120.400 -0.207 0.000 2.447 37 K HA 0.075 4.396 4.320 0.003 0.000 0.205 37 K C 0.692 177.229 176.600 -0.104 0.000 1.059 37 K CA 0.065 56.280 56.287 -0.120 0.000 1.065 37 K CB 0.399 32.836 32.500 -0.105 0.000 0.885 37 K HN -0.064 nan 8.250 nan 0.000 0.545 38 N N 0.530 119.145 118.700 -0.140 0.000 2.200 38 N HA 0.121 4.863 4.740 0.003 0.000 0.224 38 N C 0.614 176.095 175.510 -0.048 0.000 1.179 38 N CA 0.267 53.260 53.050 -0.094 0.000 0.877 38 N CB 0.837 39.254 38.487 -0.117 0.000 1.072 38 N HN 0.291 nan 8.380 nan 0.000 0.519 39 G N 0.495 109.288 108.800 -0.012 0.000 2.225 39 G HA2 -0.340 3.622 3.960 0.003 0.000 0.264 39 G HA3 -0.340 3.622 3.960 0.003 0.000 0.264 39 G C -0.247 174.769 174.900 0.195 0.000 1.060 39 G CA 0.082 45.245 45.100 0.106 0.000 0.833 39 G HN 0.413 nan 8.290 nan 0.000 0.498 40 Y N -2.080 118.186 120.300 -0.056 0.000 3.305 40 Y HA -0.307 4.245 4.550 0.003 0.000 0.212 40 Y C 2.032 177.907 175.900 -0.042 0.000 1.248 40 Y CA 1.640 59.709 58.100 -0.053 0.000 1.359 40 Y CB -1.329 37.125 38.460 -0.009 0.000 1.407 40 Y HN 0.586 nan 8.280 nan 0.000 0.572 41 K N 0.535 120.943 120.400 0.015 0.000 2.009 41 K HA -0.248 4.074 4.320 0.003 0.000 0.210 41 K C 1.524 178.159 176.600 0.058 0.000 1.049 41 K CA 2.029 58.334 56.287 0.031 0.000 0.929 41 K CB -0.060 32.438 32.500 -0.004 0.000 0.714 41 K HN 0.483 nan 8.250 nan 0.000 0.440 42 N N 0.368 119.075 118.700 0.011 0.000 2.250 42 N HA -0.103 4.639 4.740 0.003 0.000 0.181 42 N C 1.947 177.586 175.510 0.214 0.000 1.017 42 N CA 1.041 54.161 53.050 0.118 0.000 0.866 42 N CB -0.229 38.245 38.487 -0.021 0.000 0.985 42 N HN 0.015 nan 8.380 nan 0.000 0.429 43 V N 2.058 122.071 119.914 0.165 0.000 2.332 43 V HA -0.246 3.876 4.120 0.003 0.000 0.248 43 V C 2.272 178.442 176.094 0.127 0.000 1.055 43 V CA 1.590 63.962 62.300 0.119 0.000 1.038 43 V CB -0.462 31.406 31.823 0.075 0.000 0.651 43 V HN 0.280 nan 8.190 nan 0.000 0.450 44 K N 0.146 120.625 120.400 0.132 0.000 2.032 44 K HA -0.254 4.068 4.320 0.003 0.000 0.209 44 K C 2.127 178.795 176.600 0.114 0.000 1.048 44 K CA 2.029 58.382 56.287 0.110 0.000 0.927 44 K CB -0.371 32.186 32.500 0.096 0.000 0.712 44 K HN 0.448 nan 8.250 nan 0.000 0.441 45 N N 1.022 119.801 118.700 0.132 0.000 2.069 45 N HA -0.173 4.569 4.740 0.003 0.000 0.191 45 N C 1.436 177.034 175.510 0.147 0.000 1.031 45 N CA 1.543 54.674 53.050 0.134 0.000 0.852 45 N CB -0.110 38.471 38.487 0.158 0.000 1.018 45 N HN 0.132 nan 8.380 nan 0.000 0.423 46 N N -0.106 118.713 118.700 0.197 0.000 2.094 46 N HA -0.159 4.583 4.740 0.003 0.000 0.191 46 N C 1.455 177.055 175.510 0.149 0.000 1.023 46 N CA 1.244 54.419 53.050 0.209 0.000 0.857 46 N CB -0.222 38.488 38.487 0.371 0.000 1.013 46 N HN 0.440 nan 8.380 nan 0.000 0.426 47 M N -0.334 119.357 119.600 0.151 0.000 2.510 47 M HA 0.064 4.545 4.480 0.003 0.000 0.256 47 M C -0.077 176.269 176.300 0.077 0.000 1.132 47 M CA 0.061 55.430 55.300 0.115 0.000 1.105 47 M CB 0.272 32.951 32.600 0.131 0.000 1.375 47 M HN 0.000 nan 8.290 nan 0.000 0.477 51 N N 2.002 120.693 118.700 -0.016 0.000 2.383 51 N HA -0.008 4.733 4.740 0.003 0.000 0.295 51 N C 0.264 175.768 175.510 -0.011 0.000 1.281 51 N CA 0.536 53.580 53.050 -0.009 0.000 1.048 51 N CB -0.492 37.987 38.487 -0.014 0.000 1.455 51 N HN 0.182 nan 8.380 nan 0.000 0.488 52 N N -0.226 118.476 118.700 0.003 0.000 2.708 52 N HA -0.259 4.483 4.740 0.003 0.000 0.249 52 N C 1.151 176.654 175.510 -0.012 0.000 1.097 52 N CA 0.703 53.755 53.050 0.004 0.000 0.710 52 N CB -0.898 37.592 38.487 0.005 0.000 1.032 52 N HN 0.584 nan 8.380 nan 0.000 0.551 53 R N 0.614 121.101 120.500 -0.023 0.000 2.083 53 R HA -0.012 4.330 4.340 0.003 0.000 0.237 53 R C 1.936 178.215 176.300 -0.036 0.000 1.137 53 R CA 1.603 57.670 56.100 -0.055 0.000 0.951 53 R CB -0.158 30.083 30.300 -0.099 0.000 0.851 53 R HN 0.458 nan 8.270 nan 0.000 0.434 54 I N 0.560 121.109 120.570 -0.036 0.000 2.127 54 I HA -0.307 3.865 4.170 0.003 0.000 0.241 54 I C 2.537 178.638 176.117 -0.027 0.000 1.075 54 I CA 1.837 63.078 61.300 -0.099 0.000 1.334 54 I CB -0.456 37.463 38.000 -0.136 0.000 1.040 54 I HN 0.421 nan 8.210 nan 0.000 0.405 55 E N 1.058 121.258 120.200 -0.000 0.000 2.077 55 E HA -0.233 4.119 4.350 0.003 0.000 0.193 55 E C 1.869 178.474 176.600 0.009 0.000 0.989 55 E CA 1.419 57.829 56.400 0.017 0.000 0.800 55 E CB 0.101 29.814 29.700 0.022 0.000 0.746 55 E HN 0.451 nan 8.360 nan 0.000 0.452 56 N N -0.367 118.329 118.700 -0.006 0.000 2.270 56 N HA -0.090 4.651 4.740 0.003 0.000 0.181 56 N C 1.617 177.119 175.510 -0.013 0.000 1.016 56 N CA 0.859 53.902 53.050 -0.012 0.000 0.870 56 N CB 0.205 38.678 38.487 -0.024 0.000 0.979 56 N HN 0.089 nan 8.380 nan 0.000 0.431 57 V N 0.778 120.682 119.914 -0.017 0.000 2.690 57 V HA 0.129 4.251 4.120 0.003 0.000 0.240 57 V C 0.675 176.780 176.094 0.018 0.000 1.078 57 V CA 0.152 62.444 62.300 -0.014 0.000 1.102 57 V CB 0.413 32.212 31.823 -0.041 0.000 0.800 57 V HN 0.049 nan 8.190 nan 0.000 0.479 58 I N 1.861 122.449 120.570 0.029 0.000 2.533 58 I HA 0.136 4.308 4.170 0.003 0.000 0.284 58 I C 1.031 177.195 176.117 0.078 0.000 1.109 58 I CA 0.688 62.031 61.300 0.072 0.000 1.412 58 I CB 0.567 38.620 38.000 0.089 0.000 1.396 58 I HN 0.238 nan 8.210 nan 0.000 0.543 59 K N 5.933 126.387 120.400 0.090 0.000 2.402 59 K HA 0.405 4.726 4.320 0.003 0.000 0.204 59 K C -0.076 176.586 176.600 0.102 0.000 1.056 59 K CA 0.144 56.479 56.287 0.080 0.000 1.069 59 K CB 1.081 33.615 32.500 0.057 0.000 0.888 59 K HN 0.453 nan 8.250 nan 0.000 0.546 60 I N 0.578 121.237 120.570 0.149 0.000 2.418 60 I HA 0.214 4.386 4.170 0.003 0.000 0.287 60 I C 0.618 176.879 176.117 0.240 0.000 1.008 60 I CA -0.532 60.869 61.300 0.168 0.000 1.104 60 I CB 1.873 40.000 38.000 0.211 0.000 1.264 60 I HN 0.225 nan 8.210 nan 0.000 0.438 61 G N 4.835 113.701 108.800 0.110 0.000 2.249 61 G HA2 -0.342 3.620 3.960 0.003 0.000 0.273 61 G HA3 -0.342 3.620 3.960 0.003 0.000 0.273 61 G C 1.046 176.096 174.900 0.251 0.000 1.036 61 G CA 0.898 46.070 45.100 0.120 0.000 0.824 61 G HN 0.817 nan 8.290 nan 0.000 0.504 62 K N -0.292 120.211 120.400 0.173 0.000 2.032 62 K HA -0.142 4.180 4.320 0.003 0.000 0.209 62 K C 2.216 178.904 176.600 0.147 0.000 1.048 62 K CA 1.660 58.037 56.287 0.150 0.000 0.927 62 K CB -0.127 32.434 32.500 0.102 0.000 0.712 62 K HN 0.357 nan 8.250 nan 0.000 0.441 63 E N 0.687 120.959 120.200 0.120 0.000 2.153 63 E HA -0.163 4.189 4.350 0.003 0.000 0.194 63 E C 2.069 178.759 176.600 0.151 0.000 0.988 63 E CA 0.966 57.433 56.400 0.111 0.000 0.811 63 E CB -0.156 29.588 29.700 0.075 0.000 0.746 63 E HN 0.452 nan 8.360 nan 0.000 0.466 64 I N 0.838 121.520 120.570 0.187 0.000 2.142 64 I HA -0.275 3.897 4.170 0.003 0.000 0.240 64 I C 2.386 178.748 176.117 0.408 0.000 1.078 64 I CA 0.933 62.396 61.300 0.271 0.000 1.343 64 I CB -0.260 37.920 38.000 0.299 0.000 1.046 64 I HN 0.045 nan 8.210 nan 0.000 0.405 65 L N 0.076 121.504 121.223 0.341 0.000 2.131 65 L HA -0.194 4.148 4.340 0.003 0.000 0.210 65 L C 2.098 179.183 176.870 0.358 0.000 1.092 65 L CA 1.164 56.150 54.840 0.245 0.000 0.759 65 L CB -0.493 41.600 42.059 0.056 0.000 0.903 65 L HN 0.314 nan 8.230 nan 0.000 0.435 66 L N -0.845 120.537 121.223 0.266 0.000 2.591 66 L HA 0.057 4.399 4.340 0.003 0.000 0.228 66 L C 0.645 177.628 176.870 0.189 0.000 1.133 66 L CA -0.304 54.660 54.840 0.207 0.000 0.880 66 L CB -0.538 41.599 42.059 0.131 0.000 1.033 66 L HN 0.079 nan 8.230 nan 0.000 0.450 67 T N 1.166 115.865 114.554 0.242 0.000 2.866 67 T HA 0.005 4.357 4.350 0.003 0.000 0.293 67 T C -0.010 174.709 174.700 0.031 0.000 1.005 67 T CA -0.142 62.022 62.100 0.108 0.000 1.162 67 T CB 0.015 68.899 68.868 0.027 0.000 0.968 67 T HN 0.219 nan 8.240 nan 0.000 0.530 68 D N 2.263 122.647 120.400 -0.028 0.000 2.414 68 D HA 0.167 4.809 4.640 0.003 0.000 0.242 68 D C 1.332 177.511 176.300 -0.202 0.000 1.129 68 D CA -0.474 53.476 54.000 -0.083 0.000 0.885 68 D CB 0.638 41.401 40.800 -0.061 0.000 1.198 68 D HN 0.667 nan 8.370 nan 0.000 0.437 69 E N 0.883 120.893 120.200 -0.317 0.000 2.267 69 E HA -0.279 4.073 4.350 0.003 0.000 0.197 69 E C 0.945 177.311 176.600 -0.389 0.000 0.998 69 E CA 1.248 57.277 56.400 -0.618 0.000 0.830 69 E CB -0.183 28.920 29.700 -0.996 0.000 0.751 69 E HN 0.468 nan 8.360 nan 0.000 0.491 70 E N 0.766 120.835 120.200 -0.219 0.000 2.153 70 E HA -0.095 4.257 4.350 0.003 0.000 0.194 70 E C 0.912 177.447 176.600 -0.109 0.000 0.988 70 E CA 1.294 57.618 56.400 -0.127 0.000 0.811 70 E CB -0.083 29.568 29.700 -0.082 0.000 0.746 70 E HN 0.379 nan 8.360 nan 0.000 0.466 71 N N -0.109 118.515 118.700 -0.126 0.000 2.238 71 N HA 0.156 4.898 4.740 0.003 0.000 0.222 71 N C 0.861 176.300 175.510 -0.119 0.000 1.133 71 N CA 0.091 53.085 53.050 -0.094 0.000 0.854 71 N CB 0.634 39.081 38.487 -0.067 0.000 1.041 71 N HN 0.189 nan 8.380 nan 0.000 0.510 72 I N 0.647 121.115 120.570 -0.171 0.000 2.617 72 I HA -0.098 4.074 4.170 0.003 0.000 0.256 72 I C 2.013 178.085 176.117 -0.073 0.000 1.167 72 I CA 0.802 61.977 61.300 -0.209 0.000 1.469 72 I CB 0.234 38.064 38.000 -0.284 0.000 1.098 72 I HN -0.064 nan 8.210 nan 0.000 0.436 73 E N 0.818 120.999 120.200 -0.032 0.000 2.347 73 E HA -0.106 4.246 4.350 0.003 0.000 0.196 73 E C 1.344 177.943 176.600 -0.002 0.000 1.008 73 E CA 0.627 57.029 56.400 0.003 0.000 0.852 73 E CB -0.355 29.352 29.700 0.010 0.000 0.783 73 E HN 0.606 nan 8.360 nan 0.000 0.505 74 N N 0.007 118.696 118.700 -0.018 0.000 2.609 74 N HA -0.038 4.703 4.740 0.003 0.000 0.190 74 N C 0.117 175.627 175.510 0.000 0.000 1.157 74 N CA -0.056 52.989 53.050 -0.009 0.000 0.918 74 N CB 0.157 38.635 38.487 -0.015 0.000 0.978 74 N HN 0.020 nan 8.380 nan 0.000 0.448 75 L N 1.447 122.670 121.223 0.000 0.000 2.305 75 L HA 0.177 4.519 4.340 0.003 0.000 0.281 75 L C 0.686 177.585 176.870 0.049 0.000 1.085 75 L CA -0.760 54.093 54.840 0.022 0.000 0.813 75 L CB 1.024 43.089 42.059 0.008 0.000 1.157 75 L HN 0.117 nan 8.230 nan 0.000 0.436 76 S N 0.757 116.490 115.700 0.054 0.000 2.566 76 S HA -0.033 4.439 4.470 0.003 0.000 0.280 76 S C 1.132 175.789 174.600 0.095 0.000 1.343 76 S CA -0.098 58.139 58.200 0.061 0.000 1.036 76 S CB 0.720 63.951 63.200 0.052 0.000 0.866 76 S HN 0.807 nan 8.310 nan 0.000 0.526 77 E N 0.838 121.093 120.200 0.090 0.000 2.147 77 E HA -0.322 4.030 4.350 0.003 0.000 0.199 77 E C 1.731 178.433 176.600 0.170 0.000 1.005 77 E CA 1.552 58.024 56.400 0.120 0.000 0.810 77 E CB -0.344 29.404 29.700 0.079 0.000 0.736 77 E HN 0.859 nan 8.360 nan 0.000 0.460 78 E N 1.045 121.327 120.200 0.137 0.000 2.031 78 E HA -0.244 4.108 4.350 0.003 0.000 0.193 78 E C 1.530 178.278 176.600 0.248 0.000 0.994 78 E CA 1.676 58.178 56.400 0.171 0.000 0.800 78 E CB -0.077 29.682 29.700 0.100 0.000 0.752 78 E HN 0.320 nan 8.360 nan 0.000 0.447 79 D N 0.494 121.008 120.400 0.189 0.000 2.144 79 D HA -0.118 4.523 4.640 0.003 0.000 0.200 79 D C 1.913 178.393 176.300 0.301 0.000 0.978 79 D CA 0.863 54.992 54.000 0.215 0.000 0.833 79 D CB -0.092 40.786 40.800 0.131 0.000 0.961 79 D HN 0.200 nan 8.370 nan 0.000 0.470 80 K N -0.076 120.487 120.400 0.273 0.000 2.057 80 K HA -0.131 4.190 4.320 0.003 0.000 0.207 80 K C 2.127 179.025 176.600 0.497 0.000 1.049 80 K CA 0.631 57.122 56.287 0.340 0.000 0.931 80 K CB -0.297 32.419 32.500 0.360 0.000 0.714 80 K HN 0.137 nan 8.250 nan 0.000 0.440 81 F N 0.857 120.988 119.950 0.301 0.000 2.102 81 F HA -0.237 4.292 4.527 0.003 0.000 0.298 81 F C 2.103 178.068 175.800 0.275 0.000 1.105 81 F CA 1.280 59.437 58.000 0.260 0.000 1.239 81 F CB -0.288 38.774 39.000 0.103 0.000 0.991 81 F HN -0.048 nan 8.300 nan 0.000 0.474 82 F N -0.360 119.619 119.950 0.049 0.000 2.126 82 F HA -0.279 4.250 4.527 0.003 0.000 0.299 82 F C 2.256 178.043 175.800 -0.022 0.000 1.096 82 F CA 1.978 59.940 58.000 -0.063 0.000 1.255 82 F CB -0.859 38.161 39.000 0.033 0.000 0.997 82 F HN 0.164 nan 8.300 nan 0.000 0.479 83 Y N -0.097 120.219 120.300 0.027 0.000 2.070 83 Y HA -0.284 4.268 4.550 0.003 0.000 0.280 83 Y C 2.012 177.796 175.900 -0.193 0.000 1.148 83 Y CA 2.294 60.322 58.100 -0.120 0.000 1.125 83 Y CB -0.882 37.441 38.460 -0.228 0.000 0.975 83 Y HN 0.075 nan 8.280 nan 0.000 0.492 84 F N -1.786 118.347 119.950 0.304 0.000 2.325 84 F HA -0.111 4.418 4.527 0.003 0.000 0.299 84 F C 2.106 177.879 175.800 -0.045 0.000 1.090 84 F CA 0.857 59.016 58.000 0.266 0.000 1.392 84 F CB -0.689 38.516 39.000 0.342 0.000 1.053 84 F HN 0.093 nan 8.300 nan 0.000 0.521 85 F N 1.401 121.162 119.950 -0.314 0.000 2.069 85 F HA -0.243 4.286 4.527 0.003 0.000 0.298 85 F C 2.321 177.804 175.800 -0.529 0.000 1.113 85 F CA 1.814 59.511 58.000 -0.505 0.000 1.214 85 F CB -0.604 37.905 39.000 -0.818 0.000 0.978 85 F HN -0.098 nan 8.300 nan 0.000 0.474 86 N N -0.905 117.492 118.700 -0.505 0.000 2.084 86 N HA -0.212 4.530 4.740 0.003 0.000 0.190 86 N C 1.856 176.570 175.510 -1.327 0.000 1.030 86 N CA 1.420 53.855 53.050 -1.026 0.000 0.849 86 N CB -0.626 37.141 38.487 -1.200 0.000 1.012 86 N HN 0.413 nan 8.380 nan 0.000 0.423 87 H N -0.141 118.478 119.070 -0.751 0.000 2.421 87 H HA -0.097 4.460 4.556 0.003 0.000 0.298 87 H C 1.895 176.895 175.328 -0.546 0.000 1.087 87 H CA 0.731 56.518 56.048 -0.435 0.000 1.330 87 H CB -0.381 29.309 29.762 -0.118 0.000 1.388 87 H HN 0.262 nan 8.280 nan 0.000 0.526 88 F N 0.926 120.373 119.950 -0.839 0.000 2.102 88 F HA -0.250 4.279 4.527 0.004 0.000 0.298 88 F C 2.538 177.970 175.800 -0.612 0.000 1.105 88 F CA 1.296 58.604 58.000 -1.155 0.000 1.239 88 F CB -0.517 37.916 39.000 -0.946 0.000 0.991 88 F HN 0.069 nan 8.300 nan 0.000 0.474 89 C N 0.639 119.519 119.300 -0.700 0.000 2.413 89 C HA -0.187 4.274 4.460 0.003 0.000 0.276 89 C C 2.680 177.375 174.990 -0.493 0.000 1.248 89 C CA 1.161 59.801 59.018 -0.630 0.000 1.742 89 C CB -1.744 25.694 27.740 -0.503 0.000 2.017 89 C HN 0.552 nan 8.230 nan 0.000 0.481 90 F N -0.497 119.150 119.950 -0.506 0.000 2.134 90 F HA -0.189 4.340 4.527 0.003 0.000 0.299 90 F C 2.507 178.134 175.800 -0.289 0.000 1.097 90 F CA 1.672 59.349 58.000 -0.538 0.000 1.264 90 F CB -0.766 37.847 39.000 -0.646 0.000 1.001 90 F HN 0.301 nan 8.300 nan 0.000 0.479 91 Y N 1.220 121.406 120.300 -0.191 0.000 2.128 91 Y HA -0.267 4.285 4.550 0.003 0.000 0.284 91 Y C 2.266 178.028 175.900 -0.231 0.000 1.154 91 Y CA 1.332 59.338 58.100 -0.156 0.000 1.149 91 Y CB -0.318 38.034 38.460 -0.180 0.000 0.976 91 Y HN -0.102 nan 8.280 nan 0.000 0.505 92 I N 0.821 120.951 120.570 -0.733 0.000 2.179 92 I HA -0.313 3.858 4.170 0.003 0.000 0.242 92 I C 2.490 178.405 176.117 -0.337 0.000 1.088 92 I CA 1.615 62.493 61.300 -0.704 0.000 1.357 92 I CB -1.229 36.354 38.000 -0.696 0.000 1.051 92 I HN 0.409 nan 8.210 nan 0.000 0.409 93 I N 0.944 121.355 120.570 -0.266 0.000 2.179 93 I HA -0.315 3.857 4.170 0.003 0.000 0.242 93 I C 2.249 178.338 176.117 -0.046 0.000 1.088 93 I CA 1.246 62.429 61.300 -0.195 0.000 1.357 93 I CB -0.503 37.350 38.000 -0.244 0.000 1.051 93 I HN 0.267 nan 8.210 nan 0.000 0.409 94 N N 1.032 119.719 118.700 -0.021 0.000 2.104 94 N HA -0.178 4.564 4.740 0.003 0.000 0.190 94 N C 1.471 176.966 175.510 -0.025 0.000 1.024 94 N CA 1.290 54.349 53.050 0.016 0.000 0.853 94 N CB -0.660 37.871 38.487 0.073 0.000 1.008 94 N HN 0.428 nan 8.380 nan 0.000 0.424 95 N N -0.074 118.566 118.700 -0.100 0.000 2.459 95 N HA -0.047 4.694 4.740 0.003 0.000 0.181 95 N C 1.112 176.609 175.510 -0.022 0.000 1.046 95 N CA 1.344 54.338 53.050 -0.094 0.000 0.904 95 N CB 0.210 38.551 38.487 -0.243 0.000 0.964 95 N HN 0.471 nan 8.380 nan 0.000 0.444 96 T N -2.449 112.112 114.554 0.012 0.000 2.975 96 T HA 0.106 4.458 4.350 0.003 0.000 0.261 96 T C 1.618 176.390 174.700 0.121 0.000 0.984 96 T CA -0.337 61.830 62.100 0.112 0.000 0.911 96 T CB 0.244 69.174 68.868 0.104 0.000 1.127 96 T HN 0.161 nan 8.240 nan 0.000 0.514 97 K N 2.427 122.900 120.400 0.121 0.000 2.152 97 K HA -0.186 4.135 4.320 0.003 0.000 0.206 97 K C 2.025 178.599 176.600 -0.044 0.000 1.048 97 K CA 1.786 58.157 56.287 0.139 0.000 0.933 97 K CB -0.542 32.032 32.500 0.122 0.000 0.721 97 K HN 0.681 nan 8.250 nan 0.000 0.447 98 E N 0.528 120.593 120.200 -0.224 0.000 2.267 98 E HA -0.220 4.132 4.350 0.003 0.000 0.197 98 E C 0.815 177.075 176.600 -0.567 0.000 0.998 98 E CA 1.127 57.258 56.400 -0.448 0.000 0.830 98 E CB -0.412 28.892 29.700 -0.660 0.000 0.751 98 E HN 0.656 nan 8.360 nan 0.000 0.491 99 Y N 0.480 120.692 120.300 -0.147 0.000 2.467 99 Y HA 0.439 4.991 4.550 0.003 0.000 0.250 99 Y C 0.674 176.562 175.900 -0.020 0.000 1.155 99 Y CA -0.350 57.643 58.100 -0.178 0.000 1.249 99 Y CB 0.928 39.285 38.460 -0.172 0.000 1.146 99 Y HN 0.076 nan 8.280 nan 0.000 0.524 100 A N 0.669 123.514 122.820 0.042 0.000 2.271 100 A HA 0.397 4.719 4.320 0.003 0.000 0.317 100 A C 0.582 178.161 177.584 -0.008 0.000 1.245 100 A CA -0.457 51.537 52.037 -0.072 0.000 0.857 100 A CB 0.773 19.557 19.000 -0.359 0.000 1.175 100 A HN 0.378 nan 8.150 nan 0.000 0.512 101 L N 3.291 124.525 121.223 0.018 0.000 2.156 101 L HA 0.412 4.754 4.340 0.003 0.000 0.208 101 L C 0.452 177.361 176.870 0.065 0.000 1.095 101 L CA 1.707 56.587 54.840 0.065 0.000 0.770 101 L CB -0.191 41.923 42.059 0.092 0.000 0.914 101 L HN 0.711 nan 8.230 nan 0.000 0.439 102 I N -2.198 118.363 120.570 -0.015 0.000 2.828 102 I HA 0.246 4.418 4.170 0.003 0.000 0.295 102 I C -1.754 174.281 176.117 -0.136 0.000 1.459 102 I CA -0.849 60.486 61.300 0.058 0.000 1.015 102 I CB 1.594 39.697 38.000 0.172 0.000 1.345 102 I HN -0.179 nan 8.210 nan 0.000 0.449 103 Y N 5.242 125.555 120.300 0.022 0.000 2.341 103 Y HA 0.477 5.028 4.550 0.003 0.000 0.337 103 Y C -0.207 175.677 175.900 -0.026 0.000 1.014 103 Y CA -0.368 57.712 58.100 -0.035 0.000 1.111 103 Y CB 1.621 40.018 38.460 -0.105 0.000 1.194 103 Y HN 0.305 nan 8.280 nan 0.000 0.462 104 K N 3.661 124.123 120.400 0.103 0.000 2.339 104 K HA 0.551 4.873 4.320 0.003 0.000 0.264 104 K C -1.514 175.158 176.600 0.120 0.000 0.986 104 K CA -0.765 55.583 56.287 0.102 0.000 0.866 104 K CB 0.596 33.134 32.500 0.063 0.000 1.103 104 K HN 0.609 nan 8.250 nan 0.000 0.441 105 M N 3.555 123.247 119.600 0.154 0.000 2.101 105 M HA 0.246 4.728 4.480 0.003 0.000 0.340 105 M C -0.397 176.105 176.300 0.337 0.000 1.057 105 M CA -0.657 54.776 55.300 0.221 0.000 0.984 105 M CB 1.264 33.921 32.600 0.096 0.000 1.560 105 M HN 0.393 nan 8.290 nan 0.000 0.435 106 N N 2.366 121.318 118.700 0.420 0.000 2.411 106 N HA 0.055 4.797 4.740 0.003 0.000 0.259 106 N C 0.563 176.495 175.510 0.703 0.000 1.103 106 N CA 0.098 53.454 53.050 0.510 0.000 0.954 106 N CB 0.395 39.197 38.487 0.526 0.000 1.085 106 N HN 0.708 nan 8.380 nan 0.000 0.485 107 F N 4.522 124.717 119.950 0.409 0.000 2.154 107 F HA -0.249 4.280 4.527 0.003 0.000 0.301 107 F C 2.039 178.082 175.800 0.405 0.000 1.087 107 F CA 1.857 60.096 58.000 0.399 0.000 1.274 107 F CB 0.083 39.227 39.000 0.239 0.000 1.009 107 F HN 0.662 nan 8.300 nan 0.000 0.485 108 A N 0.112 123.111 122.820 0.298 0.000 1.948 108 A HA -0.249 4.073 4.320 0.003 0.000 0.220 108 A C 1.942 179.408 177.584 -0.197 0.000 1.177 108 A CA 1.978 54.002 52.037 -0.022 0.000 0.636 108 A CB -1.560 17.378 19.000 -0.103 0.000 0.815 108 A HN 0.475 nan 8.150 nan 0.000 0.449 109 F N -2.374 117.610 119.950 0.057 0.000 2.502 109 F HA -0.014 4.515 4.527 0.004 0.000 0.298 109 F C 1.733 177.463 175.800 -0.117 0.000 1.111 109 F CA 0.898 58.868 58.000 -0.051 0.000 1.445 109 F CB -0.321 38.614 39.000 -0.108 0.000 1.081 109 F HN 0.307 nan 8.300 nan 0.000 0.558 110 Y N -2.128 118.244 120.300 0.120 0.000 2.524 110 Y HA 0.115 4.666 4.550 0.003 0.000 0.270 110 Y C 2.041 177.841 175.900 -0.167 0.000 1.094 110 Y CA -0.145 58.005 58.100 0.084 0.000 1.276 110 Y CB -0.229 38.296 38.460 0.108 0.000 1.130 110 Y HN -0.058 nan 8.280 nan 0.000 0.536 111 I N 1.759 122.125 120.570 -0.339 0.000 2.761 111 I HA -0.012 4.160 4.170 0.003 0.000 0.261 111 I C -0.932 175.021 176.117 -0.273 0.000 1.198 111 I CA 0.145 61.232 61.300 -0.354 0.000 1.482 111 I CB -1.011 36.680 38.000 -0.514 0.000 1.100 111 I HN -0.059 nan 8.210 nan 0.000 0.445 112 P HA -0.121 nan 4.420 nan 0.000 0.237 112 P C 0.569 177.536 177.300 -0.555 0.000 1.178 112 P CA 1.382 64.156 63.100 -0.543 0.000 0.766 112 P CB -0.324 30.951 31.700 -0.709 0.000 0.876 113 Y N -0.833 119.445 120.300 -0.037 0.000 2.485 113 Y HA 0.406 4.958 4.550 0.003 0.000 0.260 113 Y C 1.889 177.784 175.900 -0.008 0.000 1.173 113 Y CA 0.058 58.145 58.100 -0.022 0.000 1.252 113 Y CB -0.356 38.124 38.460 0.032 0.000 1.123 113 Y HN 0.024 nan 8.280 nan 0.000 0.524 114 G N 1.202 110.032 108.800 0.049 0.000 2.550 114 G HA2 -0.439 3.523 3.960 0.003 0.000 0.277 114 G HA3 -0.439 3.523 3.960 0.003 0.000 0.277 114 G C 1.432 176.383 174.900 0.086 0.000 1.190 114 G CA 0.856 45.983 45.100 0.046 0.000 0.971 114 G HN 0.569 nan 8.290 nan 0.000 0.559 115 S N -0.330 115.415 115.700 0.077 0.000 2.374 115 S HA -0.169 4.303 4.470 0.003 0.000 0.227 115 S C 2.394 177.073 174.600 0.132 0.000 1.037 115 S CA 3.083 61.336 58.200 0.088 0.000 1.024 115 S CB -0.776 62.456 63.200 0.052 0.000 0.861 115 S HN 1.533 nan 8.310 nan 0.000 0.456 116 V N 2.553 122.554 119.914 0.146 0.000 2.250 116 V HA -0.168 3.954 4.120 0.003 0.000 0.250 116 V C 2.936 179.144 176.094 0.189 0.000 1.060 116 V CA 2.141 64.560 62.300 0.197 0.000 1.030 116 V CB -1.756 30.206 31.823 0.230 0.000 0.643 116 V HN 0.689 nan 8.190 nan 0.000 0.445 117 G N -0.451 108.443 108.800 0.157 0.000 2.421 117 G HA2 -0.130 3.832 3.960 0.003 0.000 0.217 117 G HA3 -0.130 3.832 3.960 0.003 0.000 0.217 117 G C 1.413 176.456 174.900 0.238 0.000 1.143 117 G CA 0.595 45.745 45.100 0.083 0.000 0.784 117 G HN 0.395 nan 8.290 nan 0.000 0.541 118 I N 1.727 122.439 120.570 0.236 0.000 2.353 118 I HA -0.070 4.102 4.170 0.003 0.000 0.248 118 I C 2.261 178.577 176.117 0.331 0.000 1.119 118 I CA 0.503 61.986 61.300 0.305 0.000 1.417 118 I CB -1.157 37.005 38.000 0.270 0.000 1.078 118 I HN 0.068 nan 8.210 nan 0.000 0.421 119 N N 1.674 120.554 118.700 0.300 0.000 2.043 119 N HA -0.156 4.586 4.740 0.003 0.000 0.193 119 N C 1.968 177.693 175.510 0.360 0.000 1.037 119 N CA 1.913 55.172 53.050 0.349 0.000 0.851 119 N CB -0.379 38.317 38.487 0.348 0.000 1.027 119 N HN 0.368 nan 8.380 nan 0.000 0.422 120 A N 0.935 123.937 122.820 0.303 0.000 1.908 120 A HA -0.115 4.207 4.320 0.003 0.000 0.218 120 A C 2.249 179.975 177.584 0.237 0.000 1.181 120 A CA 1.101 53.220 52.037 0.138 0.000 0.627 120 A CB -0.766 18.239 19.000 0.008 0.000 0.818 120 A HN 0.253 nan 8.150 nan 0.000 0.445 121 L N -0.301 121.095 121.223 0.288 0.000 2.046 121 L HA -0.127 4.214 4.340 0.003 0.000 0.208 121 L C 2.253 179.263 176.870 0.235 0.000 1.077 121 L CA 2.674 57.592 54.840 0.130 0.000 0.747 121 L CB -0.574 41.520 42.059 0.059 0.000 0.896 121 L HN 0.343 nan 8.230 nan 0.000 0.432 122 K N -0.047 120.492 120.400 0.233 0.000 2.057 122 K HA -0.166 4.156 4.320 0.003 0.000 0.207 122 K C 1.914 178.607 176.600 0.156 0.000 1.049 122 K CA 1.645 58.018 56.287 0.144 0.000 0.931 122 K CB -0.462 32.134 32.500 0.159 0.000 0.714 122 K HN 0.354 nan 8.250 nan 0.000 0.440 123 N N 0.023 118.838 118.700 0.191 0.000 2.120 123 N HA -0.129 4.613 4.740 0.003 0.000 0.188 123 N C 1.719 177.381 175.510 0.253 0.000 1.024 123 N CA 1.372 54.550 53.050 0.214 0.000 0.852 123 N CB -0.395 38.218 38.487 0.209 0.000 1.003 123 N HN 0.018 nan 8.380 nan 0.000 0.424 124 V N 0.497 120.524 119.914 0.188 0.000 2.295 124 V HA -0.193 3.929 4.120 0.003 0.000 0.246 124 V C 1.861 177.965 176.094 0.017 0.000 1.049 124 V CA 1.363 63.724 62.300 0.103 0.000 1.024 124 V CB -0.596 31.210 31.823 -0.029 0.000 0.648 124 V HN 0.134 nan 8.190 nan 0.000 0.447 125 F N 0.462 120.402 119.950 -0.016 0.000 2.146 125 F HA -0.148 4.381 4.527 0.003 0.000 0.298 125 F C 2.272 178.050 175.800 -0.038 0.000 1.096 125 F CA 1.804 59.768 58.000 -0.060 0.000 1.275 125 F CB -0.498 38.419 39.000 -0.138 0.000 1.008 125 F HN 0.202 nan 8.300 nan 0.000 0.480 126 D N -1.060 119.432 120.400 0.153 0.000 2.123 126 D HA -0.246 4.396 4.640 0.003 0.000 0.196 126 D C 2.011 178.345 176.300 0.057 0.000 0.992 126 D CA 1.329 55.374 54.000 0.076 0.000 0.833 126 D CB -0.729 40.114 40.800 0.072 0.000 0.954 126 D HN 0.312 nan 8.370 nan 0.000 0.455 127 Y N 0.916 121.182 120.300 -0.056 0.000 2.114 127 Y HA -0.171 4.381 4.550 0.003 0.000 0.284 127 Y C 2.276 178.088 175.900 -0.148 0.000 1.143 127 Y CA 1.323 59.336 58.100 -0.145 0.000 1.135 127 Y CB -0.184 38.179 38.460 -0.162 0.000 0.980 127 Y HN -0.079 nan 8.280 nan 0.000 0.499 128 L N 0.025 121.206 121.223 -0.070 0.000 2.017 128 L HA -0.280 4.062 4.340 0.003 0.000 0.208 128 L C 2.116 178.917 176.870 -0.115 0.000 1.073 128 L CA 1.344 56.087 54.840 -0.161 0.000 0.745 128 L CB -0.671 41.261 42.059 -0.212 0.000 0.894 128 L HN 0.287 nan 8.230 nan 0.000 0.432 129 N N -0.205 118.463 118.700 -0.053 0.000 2.289 129 N HA -0.152 4.590 4.740 0.003 0.000 0.184 129 N C 2.039 177.516 175.510 -0.055 0.000 1.016 129 N CA 1.606 54.645 53.050 -0.018 0.000 0.872 129 N CB -0.207 38.295 38.487 0.025 0.000 0.973 129 N HN 0.392 nan 8.380 nan 0.000 0.433 130 S N -0.262 115.369 115.700 -0.114 0.000 2.474 130 S HA 0.003 4.475 4.470 0.003 0.000 0.235 130 S C 1.603 176.112 174.600 -0.151 0.000 0.997 130 S CA 0.606 58.723 58.200 -0.139 0.000 0.949 130 S CB -0.107 62.976 63.200 -0.194 0.000 0.766 130 S HN 0.246 nan 8.310 nan 0.000 0.517 131 M N 0.825 120.323 119.600 -0.169 0.000 2.356 131 M HA 0.342 4.824 4.480 0.003 0.000 0.262 131 M C 0.456 176.721 176.300 -0.059 0.000 1.097 131 M CA -0.113 55.106 55.300 -0.134 0.000 0.991 131 M CB -0.108 32.380 32.600 -0.185 0.000 1.450 131 M HN 0.263 nan 8.290 nan 0.000 0.495 132 N N 1.711 120.392 118.700 -0.033 0.000 2.714 132 N HA -0.176 4.566 4.740 0.003 0.000 0.250 132 N C -0.830 174.711 175.510 0.051 0.000 1.117 132 N CA 0.543 53.605 53.050 0.020 0.000 0.719 132 N CB -1.130 37.377 38.487 0.034 0.000 1.081 132 N HN 0.457 nan 8.380 nan 0.000 0.557 133 I N 0.563 121.155 120.570 0.037 0.000 2.496 133 I HA 0.199 4.371 4.170 0.003 0.000 0.285 133 I C -1.649 174.557 176.117 0.148 0.000 1.080 133 I CA -1.772 59.586 61.300 0.096 0.000 1.404 133 I CB 0.727 38.789 38.000 0.103 0.000 1.403 133 I HN 0.006 nan 8.210 nan 0.000 0.539 134 P HA 0.039 nan 4.420 nan 0.000 0.266 134 P C -0.654 176.796 177.300 0.249 0.000 1.195 134 P CA 0.039 63.334 63.100 0.325 0.000 0.768 134 P CB 0.531 32.498 31.700 0.445 0.000 0.838 135 T N 0.193 114.856 114.554 0.181 0.000 2.906 135 T HA 0.791 5.143 4.350 0.003 0.000 0.295 135 T C -0.832 173.966 174.700 0.163 0.000 1.075 135 T CA -0.883 61.291 62.100 0.124 0.000 1.005 135 T CB 1.413 70.298 68.868 0.028 0.000 1.136 135 T HN 0.365 nan 8.240 nan 0.000 0.498 136 M N 2.482 122.198 119.600 0.193 0.000 2.378 136 M HA 0.606 5.088 4.480 0.003 0.000 0.289 136 M C -2.271 174.189 176.300 0.268 0.000 1.136 136 M CA -1.147 54.281 55.300 0.214 0.000 0.917 136 M CB 2.228 34.958 32.600 0.217 0.000 1.669 136 M HN 0.756 nan 8.290 nan 0.000 0.461 137 L N 4.330 125.675 121.223 0.204 0.000 2.265 137 L HA 0.449 4.790 4.340 0.003 0.000 0.289 137 L C -0.942 176.012 176.870 0.140 0.000 1.033 137 L CA 0.125 55.082 54.840 0.196 0.000 0.814 137 L CB 1.027 43.072 42.059 -0.023 0.000 1.203 137 L HN 0.581 nan 8.230 nan 0.000 0.423 138 D N 5.150 125.671 120.400 0.202 0.000 2.411 138 D HA 0.171 4.813 4.640 0.003 0.000 0.225 138 D C 0.235 176.658 176.300 0.205 0.000 1.156 138 D CA 0.176 54.284 54.000 0.181 0.000 0.874 138 D CB 0.869 41.780 40.800 0.185 0.000 1.034 138 D HN 0.715 nan 8.370 nan 0.000 0.502 139 M N 2.146 121.810 119.600 0.107 0.000 2.249 139 M HA 0.135 4.617 4.480 0.003 0.000 0.318 139 M C -0.107 176.174 176.300 -0.030 0.000 0.930 139 M CA -0.155 55.172 55.300 0.045 0.000 1.080 139 M CB 0.277 32.784 32.600 -0.154 0.000 1.797 139 M HN 0.155 nan 8.290 nan 0.000 0.619 140 K N 2.478 122.879 120.400 0.002 0.000 3.278 140 K HA -0.164 4.158 4.320 0.003 0.000 0.270 140 K C -0.234 176.320 176.600 -0.077 0.000 0.955 140 K CA 0.623 56.913 56.287 0.005 0.000 0.723 140 K CB -2.227 30.299 32.500 0.043 0.000 1.382 140 K HN 0.686 nan 8.250 nan 0.000 0.461 141 I N -0.887 119.583 120.570 -0.166 0.000 2.836 141 I HA 0.216 4.388 4.170 0.003 0.000 0.285 141 I C 0.323 176.361 176.117 -0.132 0.000 1.174 141 I CA -0.016 61.082 61.300 -0.337 0.000 1.405 141 I CB 0.745 38.407 38.000 -0.563 0.000 1.385 141 I HN 0.416 nan 8.210 nan 0.000 0.594 142 N N 2.302 120.944 118.700 -0.097 0.000 2.516 142 N HA 0.517 5.259 4.740 0.003 0.000 0.268 142 N C -1.696 173.896 175.510 0.137 0.000 1.096 142 N CA -0.883 52.197 53.050 0.049 0.000 0.954 142 N CB 2.193 40.715 38.487 0.058 0.000 1.676 142 N HN 0.803 nan 8.380 nan 0.000 0.490 143 D N 0.434 120.925 120.400 0.151 0.000 2.865 143 D HA 0.278 4.920 4.640 0.003 0.000 0.343 143 D C -0.756 175.592 176.300 0.080 0.000 1.372 143 D CA -0.559 53.516 54.000 0.124 0.000 0.862 143 D CB 1.620 42.514 40.800 0.157 0.000 1.425 143 D HN 0.598 nan 8.370 nan 0.000 0.501 144 I N -0.760 119.840 120.570 0.050 0.000 2.836 144 I HA 0.385 4.556 4.170 0.003 0.000 0.285 144 I C 1.539 177.676 176.117 0.033 0.000 1.174 144 I CA 0.076 61.394 61.300 0.030 0.000 1.405 144 I CB 0.595 38.602 38.000 0.012 0.000 1.385 144 I HN 0.426 nan 8.210 nan 0.000 0.594 145 G N 3.754 112.571 108.800 0.029 0.000 2.529 145 G HA2 -0.306 3.655 3.960 0.003 0.000 0.219 145 G HA3 -0.306 3.655 3.960 0.003 0.000 0.219 145 G C 1.224 176.136 174.900 0.019 0.000 1.177 145 G CA 1.071 46.191 45.100 0.033 0.000 0.773 145 G HN 0.841 nan 8.290 nan 0.000 0.573 146 N N 0.114 118.815 118.700 0.002 0.000 2.244 146 N HA -0.074 4.668 4.740 0.003 0.000 0.183 146 N C 2.346 177.838 175.510 -0.031 0.000 1.016 146 N CA 1.546 54.588 53.050 -0.014 0.000 0.866 146 N CB -0.503 37.971 38.487 -0.020 0.000 0.980 146 N HN 0.274 nan 8.380 nan 0.000 0.430 147 T N 1.257 115.790 114.554 -0.034 0.000 2.812 147 T HA -0.066 4.285 4.350 0.003 0.000 0.264 147 T C 2.197 176.834 174.700 -0.106 0.000 1.042 147 T CA 1.252 63.306 62.100 -0.077 0.000 1.140 147 T CB -0.316 68.516 68.868 -0.061 0.000 0.870 147 T HN 0.219 nan 8.240 nan 0.000 0.445 148 V N 0.772 120.687 119.914 0.003 0.000 2.688 148 V HA -0.151 3.971 4.120 0.003 0.000 0.256 148 V C 2.032 178.166 176.094 0.066 0.000 1.084 148 V CA 1.358 63.723 62.300 0.107 0.000 1.103 148 V CB -0.905 31.033 31.823 0.193 0.000 0.688 148 V HN 0.409 nan 8.190 nan 0.000 0.480 149 K N 0.919 121.327 120.400 0.014 0.000 2.160 149 K HA -0.181 4.141 4.320 0.003 0.000 0.206 149 K C 2.078 178.665 176.600 -0.021 0.000 1.047 149 K CA 1.712 58.006 56.287 0.013 0.000 0.930 149 K CB -0.445 32.049 32.500 -0.010 0.000 0.720 149 K HN 0.580 nan 8.250 nan 0.000 0.450 150 N N 0.387 119.013 118.700 -0.123 0.000 2.120 150 N HA -0.155 4.586 4.740 0.003 0.000 0.188 150 N C 1.805 177.230 175.510 -0.142 0.000 1.024 150 N CA 1.397 54.330 53.050 -0.196 0.000 0.852 150 N CB -0.293 37.973 38.487 -0.368 0.000 1.003 150 N HN 0.365 nan 8.380 nan 0.000 0.424 151 Y N 1.250 121.541 120.300 -0.016 0.000 2.200 151 Y HA -0.074 4.478 4.550 0.003 0.000 0.290 151 Y C 2.796 178.690 175.900 -0.010 0.000 1.137 151 Y CA 0.665 58.757 58.100 -0.014 0.000 1.163 151 Y CB -0.113 38.322 38.460 -0.041 0.000 0.988 151 Y HN -0.002 nan 8.280 nan 0.000 0.518 152 R N 1.275 121.889 120.500 0.190 0.000 2.096 152 R HA -0.255 4.087 4.340 0.003 0.000 0.240 152 R C 2.302 178.649 176.300 0.079 0.000 1.139 152 R CA 2.144 58.362 56.100 0.197 0.000 0.952 152 R CB -0.259 30.155 30.300 0.190 0.000 0.854 152 R HN 0.264 nan 8.270 nan 0.000 0.436 153 K N -0.340 120.095 120.400 0.059 0.000 2.009 153 K HA -0.216 4.106 4.320 0.003 0.000 0.210 153 K C 2.013 178.649 176.600 0.060 0.000 1.049 153 K CA 1.950 58.263 56.287 0.043 0.000 0.929 153 K CB -0.398 32.123 32.500 0.035 0.000 0.714 153 K HN 0.222 nan 8.250 nan 0.000 0.440 154 F N 1.257 121.158 119.950 -0.080 0.000 2.069 154 F HA -0.221 4.308 4.527 0.004 0.000 0.298 154 F C 1.841 177.546 175.800 -0.159 0.000 1.113 154 F CA 1.647 59.600 58.000 -0.078 0.000 1.214 154 F CB -0.052 38.890 39.000 -0.096 0.000 0.978 154 F HN 0.004 nan 8.300 nan 0.000 0.474 155 I N -0.827 119.443 120.570 -0.499 0.000 2.193 155 I HA -0.270 3.902 4.170 0.003 0.000 0.240 155 I C 1.843 177.386 176.117 -0.956 0.000 1.084 155 I CA 1.516 62.241 61.300 -0.957 0.000 1.365 155 I CB -0.506 36.841 38.000 -1.087 0.000 1.064 155 I HN 0.095 nan 8.210 nan 0.000 0.410 156 F N 0.031 119.699 119.950 -0.469 0.000 2.656 156 F HA 0.093 4.622 4.527 0.003 0.000 0.291 156 F C 2.289 177.863 175.800 -0.377 0.000 1.122 156 F CA 0.214 57.859 58.000 -0.591 0.000 1.427 156 F CB 0.136 38.364 39.000 -1.287 0.000 1.125 156 F HN -0.047 nan 8.300 nan 0.000 0.583 157 E N -1.123 119.015 120.200 -0.104 0.000 2.206 157 E HA -0.064 4.288 4.350 0.003 0.000 0.195 157 E C 1.384 177.975 176.600 -0.016 0.000 0.935 157 E CA 0.351 56.742 56.400 -0.015 0.000 0.875 157 E CB -0.095 29.627 29.700 0.038 0.000 0.841 157 E HN 0.408 nan 8.360 nan 0.000 0.477 158 Y N 1.583 121.783 120.300 -0.167 0.000 2.134 158 Y HA -0.056 4.496 4.550 0.003 0.000 0.283 158 Y C 2.042 177.784 175.900 -0.263 0.000 1.108 158 Y CA 1.231 59.236 58.100 -0.158 0.000 1.096 158 Y CB -0.004 38.412 38.460 -0.074 0.000 1.005 158 Y HN -0.121 nan 8.280 nan 0.000 0.487 159 L N 0.469 121.343 121.223 -0.581 0.000 2.201 159 L HA -0.169 4.173 4.340 0.003 0.000 0.212 159 L C 0.678 177.234 176.870 -0.524 0.000 1.105 159 L CA 1.378 55.749 54.840 -0.782 0.000 0.775 159 L CB -0.511 40.752 42.059 -1.327 0.000 0.913 159 L HN 0.267 nan 8.230 nan 0.000 0.440 160 K N 0.183 120.350 120.400 -0.388 0.000 3.096 160 K HA -0.160 4.162 4.320 0.003 0.000 0.266 160 K C 0.333 176.868 176.600 -0.108 0.000 1.043 160 K CA 0.254 56.439 56.287 -0.170 0.000 0.758 160 K CB -1.655 30.803 32.500 -0.071 0.000 1.260 160 K HN 0.256 nan 8.250 nan 0.000 0.481 161 S N 0.289 115.813 115.700 -0.293 0.000 2.579 161 S HA 0.031 4.503 4.470 0.003 0.000 0.275 161 S C 1.118 175.706 174.600 -0.020 0.000 1.345 161 S CA -0.497 57.647 58.200 -0.094 0.000 1.031 161 S CB 0.655 63.647 63.200 -0.347 0.000 0.892 161 S HN 0.229 nan 8.310 nan 0.000 0.529 162 D N 0.931 121.258 120.400 -0.122 0.000 2.249 162 D HA 0.086 4.728 4.640 0.003 0.000 0.205 162 D C 0.590 176.647 176.300 -0.404 0.000 0.962 162 D CA 0.757 54.455 54.000 -0.503 0.000 0.860 162 D CB 0.180 40.226 40.800 -1.256 0.000 0.955 162 D HN 0.578 nan 8.370 nan 0.000 0.505 163 S N -0.738 114.904 115.700 -0.096 0.000 2.625 163 S HA 0.625 5.097 4.470 0.003 0.000 0.271 163 S C -0.524 174.150 174.600 0.123 0.000 1.161 163 S CA -0.997 57.272 58.200 0.115 0.000 0.820 163 S CB 2.323 65.608 63.200 0.141 0.000 1.137 163 S HN 0.327 nan 8.310 nan 0.000 0.470 164 C N -0.319 119.106 119.300 0.209 0.000 3.332 164 C HA 0.950 5.412 4.460 0.003 0.000 0.329 164 C C -0.062 175.059 174.990 0.218 0.000 1.434 164 C CA -0.095 58.991 59.018 0.113 0.000 1.314 164 C CB 0.750 28.438 27.740 -0.087 0.000 1.664 164 C HN 1.335 nan 8.230 nan 0.000 0.457 165 T N -0.200 114.450 114.554 0.160 0.000 2.902 165 T HA 0.798 5.149 4.350 0.003 0.000 0.283 165 T C -0.631 174.134 174.700 0.109 0.000 1.009 165 T CA -0.459 61.750 62.100 0.181 0.000 1.051 165 T CB 0.908 69.871 68.868 0.158 0.000 0.999 165 T HN 0.798 nan 8.240 nan 0.000 0.474 166 I N 2.050 122.698 120.570 0.130 0.000 2.686 166 I HA 0.397 4.569 4.170 0.003 0.000 0.295 166 I C -0.714 175.468 176.117 0.109 0.000 1.114 166 I CA -1.078 60.279 61.300 0.094 0.000 1.038 166 I CB 2.389 40.454 38.000 0.108 0.000 1.238 166 I HN 0.618 nan 8.210 nan 0.000 0.420 167 N N 4.753 123.504 118.700 0.086 0.000 2.501 167 N HA 0.220 4.962 4.740 0.003 0.000 0.245 167 N C 0.049 175.631 175.510 0.120 0.000 0.974 167 N CA -0.390 52.726 53.050 0.109 0.000 0.941 167 N CB 1.883 40.424 38.487 0.089 0.000 1.122 167 N HN 0.521 nan 8.380 nan 0.000 0.507 168 V N 2.897 122.894 119.914 0.139 0.000 3.499 168 V HA 0.122 4.244 4.120 0.003 0.000 0.308 168 V C 1.597 177.758 176.094 0.113 0.000 1.319 168 V CA -0.061 62.308 62.300 0.115 0.000 1.194 168 V CB -1.552 30.336 31.823 0.109 0.000 1.072 168 V HN 0.608 nan 8.190 nan 0.000 0.426 169 Y N 1.159 121.481 120.300 0.037 0.000 2.256 169 Y HA -0.226 4.325 4.550 0.003 0.000 0.288 169 Y C 2.311 178.214 175.900 0.004 0.000 1.155 169 Y CA 2.377 60.485 58.100 0.013 0.000 1.203 169 Y CB -0.049 38.402 38.460 -0.015 0.000 0.980 169 Y HN 0.284 nan 8.280 nan 0.000 0.530 170 M N -0.328 119.219 119.600 -0.087 0.000 2.213 170 M HA 0.018 4.500 4.480 0.003 0.000 0.263 170 M C 0.864 177.074 176.300 -0.150 0.000 1.062 170 M CA 1.450 56.667 55.300 -0.137 0.000 1.105 170 M CB -0.252 32.338 32.600 -0.016 0.000 1.385 170 M HN 0.405 nan 8.290 nan 0.000 0.417 171 G N -1.429 107.316 108.800 -0.090 0.000 2.358 171 G HA2 0.089 4.051 3.960 0.003 0.000 0.303 171 G HA3 0.089 4.051 3.960 0.003 0.000 0.303 171 G C 0.048 174.950 174.900 0.003 0.000 1.537 171 G CA -0.175 44.894 45.100 -0.053 0.000 0.928 171 G HN 0.124 nan 8.290 nan 0.000 0.656 172 T N -1.893 112.671 114.554 0.017 0.000 3.081 172 T HA 0.084 4.436 4.350 0.003 0.000 0.255 172 T C 2.619 177.346 174.700 0.045 0.000 1.113 172 T CA 1.800 63.926 62.100 0.044 0.000 1.082 172 T CB -0.067 68.832 68.868 0.053 0.000 0.939 172 T HN 1.570 nan 8.240 nan 0.000 0.506 173 S N 3.446 119.165 115.700 0.033 0.000 2.402 173 S HA -0.280 4.191 4.470 0.003 0.000 0.233 173 S C 2.241 176.871 174.600 0.050 0.000 1.030 173 S CA 1.479 59.701 58.200 0.037 0.000 1.003 173 S CB -1.058 62.157 63.200 0.024 0.000 0.813 173 S HN 0.806 nan 8.310 nan 0.000 0.477 174 M N 0.941 120.573 119.600 0.052 0.000 2.260 174 M HA -0.037 4.445 4.480 0.003 0.000 0.261 174 M C 1.968 178.320 176.300 0.086 0.000 1.066 174 M CA 1.608 56.950 55.300 0.069 0.000 1.082 174 M CB -0.964 31.680 32.600 0.075 0.000 1.388 174 M HN 0.259 nan 8.290 nan 0.000 0.419 175 L N 1.128 122.400 121.223 0.082 0.000 2.081 175 L HA -0.204 4.138 4.340 0.003 0.000 0.212 175 L C 2.861 179.793 176.870 0.103 0.000 1.080 175 L CA 2.068 56.961 54.840 0.089 0.000 0.754 175 L CB -0.966 41.139 42.059 0.075 0.000 0.893 175 L HN 0.508 nan 8.230 nan 0.000 0.433 176 K N -0.084 120.377 120.400 0.102 0.000 2.209 176 K HA -0.190 4.132 4.320 0.003 0.000 0.204 176 K C 1.047 177.737 176.600 0.151 0.000 1.048 176 K CA 1.721 58.091 56.287 0.137 0.000 0.940 176 K CB 0.023 32.593 32.500 0.117 0.000 0.729 176 K HN 0.290 nan 8.250 nan 0.000 0.451 177 D N -0.088 120.379 120.400 0.110 0.000 2.349 177 D HA 0.102 4.744 4.640 0.003 0.000 0.214 177 D C 1.467 177.836 176.300 0.115 0.000 1.063 177 D CA 0.381 54.435 54.000 0.090 0.000 0.847 177 D CB 0.416 41.255 40.800 0.065 0.000 0.933 177 D HN 0.340 nan 8.370 nan 0.000 0.513 178 I N -0.572 120.084 120.570 0.143 0.000 3.194 178 I HA -0.049 4.123 4.170 0.003 0.000 0.271 178 I C 1.668 177.895 176.117 0.184 0.000 1.150 178 I CA 0.365 61.781 61.300 0.194 0.000 1.440 178 I CB 0.423 38.543 38.000 0.201 0.000 1.276 178 I HN -0.071 nan 8.210 nan 0.000 0.457 179 C N 0.403 119.781 119.300 0.130 0.000 2.618 179 C HA 0.186 4.647 4.460 0.003 0.000 0.264 179 C C 0.572 175.607 174.990 0.075 0.000 1.334 179 C CA -0.240 58.820 59.018 0.070 0.000 1.731 179 C CB -1.458 26.309 27.740 0.044 0.000 1.852 179 C HN 0.336 nan 8.230 nan 0.000 0.566 180 F N 0.868 120.737 119.950 -0.136 0.000 2.591 180 F HA 0.480 5.009 4.527 0.003 0.000 0.309 180 F C -1.421 174.253 175.800 -0.210 0.000 1.098 180 F CA -0.628 57.146 58.000 -0.377 0.000 0.937 180 F CB 1.097 39.871 39.000 -0.377 0.000 1.250 180 F HN -0.124 nan 8.300 nan 0.000 0.447 181 D N 4.713 124.519 120.400 -0.990 0.000 2.440 181 D HA 0.086 4.728 4.640 0.003 0.000 0.252 181 D C 0.126 175.719 176.300 -1.177 0.000 1.180 181 D CA -0.250 53.296 54.000 -0.756 0.000 0.894 181 D CB 0.842 41.473 40.800 -0.281 0.000 1.111 181 D HN 0.663 nan 8.370 nan 0.000 0.544 182 Y N 3.804 123.368 120.300 -1.226 0.000 2.097 182 Y HA -0.262 4.290 4.550 0.003 0.000 0.282 182 Y C 1.517 177.190 175.900 -0.378 0.000 1.152 182 Y CA 2.060 59.681 58.100 -0.799 0.000 1.136 182 Y CB 0.345 38.615 38.460 -0.317 0.000 0.975 182 Y HN 0.386 nan 8.280 nan 0.000 0.498 183 E N 0.359 120.471 120.200 -0.147 0.000 2.118 183 E HA -0.196 4.156 4.350 0.003 0.000 0.195 183 E C 1.802 178.283 176.600 -0.198 0.000 0.992 183 E CA 1.973 58.312 56.400 -0.102 0.000 0.804 183 E CB -0.166 29.519 29.700 -0.025 0.000 0.741 183 E HN 0.500 nan 8.360 nan 0.000 0.458 184 K N -0.225 120.034 120.400 -0.235 0.000 2.367 184 K HA 0.098 4.419 4.320 0.003 0.000 0.194 184 K C 0.123 176.583 176.600 -0.234 0.000 1.027 184 K CA 0.196 56.369 56.287 -0.190 0.000 1.075 184 K CB 0.196 32.625 32.500 -0.118 0.000 0.845 184 K HN -0.020 nan 8.250 nan 0.000 0.529 185 N N 2.226 120.714 118.700 -0.354 0.000 2.714 185 N HA -0.181 4.561 4.740 0.003 0.000 0.253 185 N C -1.581 173.835 175.510 -0.156 0.000 1.024 185 N CA 0.896 53.805 53.050 -0.234 0.000 0.726 185 N CB -0.837 37.568 38.487 -0.136 0.000 0.908 185 N HN 0.208 nan 8.380 nan 0.000 0.542 186 K N 0.779 120.965 120.400 -0.356 0.000 2.375 186 K HA 0.446 4.768 4.320 0.003 0.000 0.249 186 K C -0.951 175.226 176.600 -0.706 0.000 0.942 186 K CA -0.632 55.411 56.287 -0.407 0.000 0.806 186 K CB 1.331 33.563 32.500 -0.447 0.000 1.227 186 K HN 0.060 nan 8.250 nan 0.000 0.430 187 Y N 0.550 120.516 120.300 -0.558 0.000 2.509 187 Y HA 0.470 5.021 4.550 0.003 0.000 0.341 187 Y C -0.664 174.723 175.900 -0.855 0.000 1.038 187 Y CA -0.583 57.211 58.100 -0.510 0.000 1.089 187 Y CB 1.520 39.855 38.460 -0.208 0.000 1.241 187 Y HN 0.432 nan 8.280 nan 0.000 0.468 188 Y N -0.711 119.450 120.300 -0.231 0.000 2.534 188 Y HA 0.514 5.066 4.550 0.003 0.000 0.345 188 Y C -0.265 175.317 175.900 -0.529 0.000 1.031 188 Y CA -1.195 56.528 58.100 -0.629 0.000 1.022 188 Y CB 2.274 39.789 38.460 -1.575 0.000 1.292 188 Y HN 0.412 nan 8.280 nan 0.000 0.459 189 S N 1.146 116.611 115.700 -0.393 0.000 2.617 189 S HA 0.907 5.379 4.470 0.003 0.000 0.283 189 S C -0.606 173.771 174.600 -0.371 0.000 1.189 189 S CA -0.493 57.330 58.200 -0.628 0.000 1.036 189 S CB 1.474 63.984 63.200 -1.151 0.000 1.014 189 S HN 0.759 nan 8.310 nan 0.000 0.522 190 A N 1.350 123.907 122.820 -0.438 0.000 2.610 190 A HA 0.721 5.043 4.320 0.003 0.000 0.291 190 A C -2.344 175.148 177.584 -0.153 0.000 1.086 190 A CA -0.700 51.285 52.037 -0.087 0.000 0.677 190 A CB 0.834 19.875 19.000 0.068 0.000 1.278 190 A HN 0.686 nan 8.150 nan 0.000 0.414 191 Y N -0.073 120.327 120.300 0.167 0.000 2.350 191 Y HA 0.534 5.085 4.550 0.003 0.000 0.338 191 Y C 0.097 176.089 175.900 0.154 0.000 0.961 191 Y CA -0.674 57.535 58.100 0.182 0.000 1.100 191 Y CB 2.164 40.757 38.460 0.221 0.000 1.179 191 Y HN 0.444 nan 8.280 nan 0.000 0.454 192 V N 4.975 125.064 119.914 0.292 0.000 2.481 192 V HA 0.252 4.373 4.120 0.003 0.000 0.286 192 V C 0.122 176.390 176.094 0.291 0.000 1.042 192 V CA -1.000 61.455 62.300 0.259 0.000 0.928 192 V CB 1.345 33.314 31.823 0.243 0.000 0.986 192 V HN 0.597 nan 8.190 nan 0.000 0.462 193 L N 5.691 127.048 121.223 0.223 0.000 2.534 193 L HA 0.099 4.441 4.340 0.003 0.000 0.271 193 L C 0.686 177.679 176.870 0.204 0.000 1.178 193 L CA 0.203 55.159 54.840 0.194 0.000 0.907 193 L CB 0.069 42.216 42.059 0.146 0.000 1.164 193 L HN 0.587 nan 8.230 nan 0.000 0.482 194 I N 1.657 122.345 120.570 0.197 0.000 3.518 194 I HA 0.137 4.309 4.170 0.003 0.000 0.260 194 I C 0.508 176.707 176.117 0.136 0.000 1.148 194 I CA 0.649 62.058 61.300 0.181 0.000 1.440 194 I CB 0.051 38.141 38.000 0.151 0.000 1.485 194 I HN 0.484 nan 8.210 nan 0.000 0.456 195 K N 2.245 122.683 120.400 0.063 0.000 2.613 195 K HA 0.322 4.644 4.320 0.003 0.000 0.248 195 K C -0.422 176.169 176.600 -0.014 0.000 0.959 195 K CA -0.219 56.046 56.287 -0.036 0.000 0.855 195 K CB 0.974 33.351 32.500 -0.205 0.000 1.143 195 K HN 0.266 nan 8.250 nan 0.000 0.437 196 T N -0.184 114.369 114.554 -0.000 0.000 2.847 196 T HA 0.195 4.547 4.350 0.003 0.000 0.279 196 T C 1.208 175.897 174.700 -0.019 0.000 0.984 196 T CA 0.042 62.146 62.100 0.006 0.000 0.988 196 T CB 1.195 70.079 68.868 0.026 0.000 1.040 196 T HN 0.593 nan 8.240 nan 0.000 0.528 197 T N -1.583 112.964 114.554 -0.012 0.000 3.067 197 T HA 0.013 4.365 4.350 0.003 0.000 0.261 197 T C 0.879 175.569 174.700 -0.017 0.000 1.110 197 T CA -0.224 61.860 62.100 -0.026 0.000 1.113 197 T CB -0.676 68.182 68.868 -0.017 0.000 0.917 197 T HN 0.801 nan 8.240 nan 0.000 0.499 198 N N 1.856 120.551 118.700 -0.009 0.000 2.441 198 N HA 0.003 4.745 4.740 0.003 0.000 0.251 198 N C 0.868 176.372 175.510 -0.010 0.000 1.242 198 N CA -0.228 52.816 53.050 -0.010 0.000 0.898 198 N CB 1.639 40.116 38.487 -0.017 0.000 1.100 198 N HN 0.267 nan 8.380 nan 0.000 0.443 199 K N 0.523 120.927 120.400 0.007 0.000 2.103 199 K HA -0.208 4.114 4.320 0.003 0.000 0.207 199 K C 0.565 177.207 176.600 0.070 0.000 1.048 199 K CA 1.803 58.122 56.287 0.052 0.000 0.930 199 K CB -0.092 32.441 32.500 0.055 0.000 0.716 199 K HN 0.754 nan 8.250 nan 0.000 0.444 200 D N 0.140 120.485 120.400 -0.093 0.000 2.336 200 D HA -0.050 4.592 4.640 0.003 0.000 0.228 200 D C 1.094 177.057 176.300 -0.562 0.000 1.120 200 D CA 0.452 54.205 54.000 -0.412 0.000 0.839 200 D CB 0.337 40.911 40.800 -0.377 0.000 0.932 200 D HN 0.223 nan 8.370 nan 0.000 0.509 201 S N 0.289 115.842 115.700 -0.245 0.000 2.469 201 S HA -0.169 4.303 4.470 0.003 0.000 0.238 201 S C 1.784 176.282 174.600 -0.171 0.000 0.998 201 S CA 0.306 58.407 58.200 -0.165 0.000 0.957 201 S CB -1.308 61.863 63.200 -0.049 0.000 0.764 201 S HN 0.438 nan 8.310 nan 0.000 0.514 202 F N 2.762 122.658 119.950 -0.089 0.000 2.365 202 F HA 0.143 4.672 4.527 0.003 0.000 0.300 202 F C 1.992 177.725 175.800 -0.112 0.000 1.090 202 F CA 0.193 58.146 58.000 -0.078 0.000 1.408 202 F CB -0.760 38.199 39.000 -0.069 0.000 1.060 202 F HN 0.243 nan 8.300 nan 0.000 0.534 203 I N -0.735 119.360 120.570 -0.792 0.000 2.454 203 I HA -0.170 4.002 4.170 0.003 0.000 0.254 203 I C 1.228 176.971 176.117 -0.623 0.000 1.156 203 I CA 1.694 62.539 61.300 -0.758 0.000 1.433 203 I CB -1.726 35.607 38.000 -1.112 0.000 1.082 203 I HN 0.308 nan 8.210 nan 0.000 0.432 204 F N 0.473 120.367 119.950 -0.093 0.000 2.619 204 F HA 0.202 4.731 4.527 0.003 0.000 0.281 204 F C 2.567 178.388 175.800 0.036 0.000 1.065 204 F CA -0.051 57.924 58.000 -0.042 0.000 1.304 204 F CB -0.275 38.647 39.000 -0.130 0.000 1.059 204 F HN -0.073 nan 8.300 nan 0.000 0.648 205 Q N 0.585 120.500 119.800 0.193 0.000 2.230 205 Q HA -0.068 4.274 4.340 0.003 0.000 0.202 205 Q C 1.283 177.455 176.000 0.287 0.000 0.963 205 Q CA 1.189 57.124 55.803 0.220 0.000 0.866 205 Q CB -0.009 28.817 28.738 0.146 0.000 0.931 205 Q HN 0.445 nan 8.270 nan 0.000 0.452 206 N N -0.576 118.263 118.700 0.232 0.000 2.516 206 N HA 0.011 4.753 4.740 0.003 0.000 0.197 206 N C 1.159 176.791 175.510 0.203 0.000 1.064 206 N CA 0.284 53.487 53.050 0.255 0.000 0.866 206 N CB 0.412 39.027 38.487 0.213 0.000 1.255 206 N HN 0.197 nan 8.380 nan 0.000 0.447 207 E N 1.120 121.430 120.200 0.183 0.000 2.107 207 E HA 0.070 4.422 4.350 0.003 0.000 0.191 207 E C 0.434 177.119 176.600 0.142 0.000 0.982 207 E CA 0.355 56.846 56.400 0.151 0.000 0.809 207 E CB 0.282 30.065 29.700 0.139 0.000 0.756 207 E HN 0.213 nan 8.360 nan 0.000 0.459 208 L N 1.446 122.771 121.223 0.171 0.000 2.439 208 L HA 0.102 4.444 4.340 0.003 0.000 0.269 208 L C 0.399 177.350 176.870 0.136 0.000 1.179 208 L CA -0.220 54.719 54.840 0.165 0.000 0.828 208 L CB 0.809 42.994 42.059 0.210 0.000 1.106 208 L HN 0.062 nan 8.230 nan 0.000 0.467 209 S N 1.989 117.753 115.700 0.106 0.000 2.611 209 S HA 0.610 5.082 4.470 0.003 0.000 0.268 209 S C -1.008 173.629 174.600 0.060 0.000 1.156 209 S CA -0.952 57.294 58.200 0.077 0.000 0.817 209 S CB 1.351 64.591 63.200 0.066 0.000 1.122 209 S HN 0.398 nan 8.310 nan 0.000 0.466 210 I N 2.690 123.285 120.570 0.041 0.000 2.354 210 I HA 0.372 4.544 4.170 0.003 0.000 0.286 210 I C 0.559 176.691 176.117 0.025 0.000 1.007 210 I CA -0.486 60.834 61.300 0.033 0.000 1.167 210 I CB 0.349 38.365 38.000 0.027 0.000 1.320 210 I HN 0.963 nan 8.210 nan 0.000 0.458 211 N N 3.466 122.182 118.700 0.028 0.000 1.320 211 N HA -0.357 4.385 4.740 0.003 0.000 0.139 211 N C 0.515 176.039 175.510 0.023 0.000 0.550 211 N CA 2.037 55.102 53.050 0.024 0.000 1.036 211 N CB -0.460 38.038 38.487 0.018 0.000 1.344 211 N HN 0.731 nan 8.380 nan 0.000 0.468 212 D N 1.014 121.423 120.400 0.016 0.000 2.328 212 D HA 0.147 4.788 4.640 0.003 0.000 0.226 212 D C -0.402 175.902 176.300 0.007 0.000 1.066 212 D CA 0.521 54.530 54.000 0.015 0.000 0.861 212 D CB 0.220 41.026 40.800 0.011 0.000 0.912 212 D HN 0.159 nan 8.370 nan 0.000 0.521 213 K N 0.907 121.307 120.400 0.000 0.000 2.339 213 K HA 0.217 4.539 4.320 0.003 0.000 0.264 213 K C -0.303 176.281 176.600 -0.026 0.000 0.986 213 K CA -0.600 55.670 56.287 -0.028 0.000 0.866 213 K CB 0.865 33.344 32.500 -0.034 0.000 1.103 213 K HN 0.005 nan 8.250 nan 0.000 0.441 214 Q N 1.738 121.507 119.800 -0.052 0.000 2.421 214 Q HA 0.040 4.382 4.340 0.003 0.000 0.255 214 Q C 1.179 177.159 176.000 -0.034 0.000 1.013 214 Q CA 0.205 56.012 55.803 0.007 0.000 0.895 214 Q CB 1.023 29.833 28.738 0.120 0.000 1.271 214 Q HN 0.840 nan 8.270 nan 0.000 0.460 215 A N 2.247 125.127 122.820 0.100 0.000 1.927 215 A HA -0.278 4.044 4.320 0.003 0.000 0.220 215 A C 1.800 179.445 177.584 0.102 0.000 1.185 215 A CA 2.294 54.406 52.037 0.125 0.000 0.639 215 A CB -1.008 18.114 19.000 0.203 0.000 0.820 215 A HN 0.900 nan 8.150 nan 0.000 0.451 216 Y N -0.926 119.421 120.300 0.079 0.000 2.293 216 Y HA -0.024 4.528 4.550 0.003 0.000 0.291 216 Y C 1.800 177.712 175.900 0.021 0.000 1.137 216 Y CA 1.051 59.182 58.100 0.052 0.000 1.202 216 Y CB -0.677 37.810 38.460 0.045 0.000 0.990 216 Y HN 0.236 nan 8.280 nan 0.000 0.537 217 I N 0.147 120.280 120.570 -0.729 0.000 2.163 217 I HA -0.233 3.938 4.170 0.003 0.000 0.240 217 I C 2.380 178.421 176.117 -0.126 0.000 1.081 217 I CA 1.236 62.270 61.300 -0.444 0.000 1.353 217 I CB -0.613 37.099 38.000 -0.480 0.000 1.054 217 I HN 0.139 nan 8.210 nan 0.000 0.407 218 V N 0.630 120.492 119.914 -0.086 0.000 2.278 218 V HA -0.388 3.734 4.120 0.003 0.000 0.251 218 V C 2.473 178.587 176.094 0.033 0.000 1.062 218 V CA 2.475 64.775 62.300 0.001 0.000 1.038 218 V CB -0.588 31.246 31.823 0.018 0.000 0.646 218 V HN 0.474 nan 8.190 nan 0.000 0.447 219 M N -0.340 119.283 119.600 0.038 0.000 2.132 219 M HA -0.113 4.369 4.480 0.003 0.000 0.263 219 M C 2.172 178.498 176.300 0.044 0.000 1.065 219 M CA 2.000 57.343 55.300 0.071 0.000 1.122 219 M CB -0.285 32.386 32.600 0.119 0.000 1.365 219 M HN 0.350 nan 8.290 nan 0.000 0.411 220 A N 0.241 123.012 122.820 -0.081 0.000 1.908 220 A HA -0.218 4.104 4.320 0.003 0.000 0.218 220 A C 1.846 179.352 177.584 -0.130 0.000 1.181 220 A CA 2.065 53.877 52.037 -0.375 0.000 0.627 220 A CB -0.841 17.649 19.000 -0.850 0.000 0.818 220 A HN 0.662 nan 8.150 nan 0.000 0.445 221 E N -0.524 119.757 120.200 0.134 0.000 2.051 221 E HA -0.182 4.170 4.350 0.003 0.000 0.192 221 E C 2.054 178.762 176.600 0.180 0.000 0.991 221 E CA 1.175 57.745 56.400 0.282 0.000 0.799 221 E CB -0.140 29.687 29.700 0.213 0.000 0.748 221 E HN 0.517 nan 8.360 nan 0.000 0.449 222 E N 0.202 120.474 120.200 0.120 0.000 2.110 222 E HA -0.134 4.218 4.350 0.003 0.000 0.193 222 E C 2.214 178.881 176.600 0.111 0.000 0.988 222 E CA 1.109 57.569 56.400 0.099 0.000 0.804 222 E CB -0.394 29.350 29.700 0.072 0.000 0.745 222 E HN 0.221 nan 8.360 nan 0.000 0.458 223 T N 1.250 115.887 114.554 0.137 0.000 2.708 223 T HA -0.211 4.141 4.350 0.003 0.000 0.266 223 T C 1.975 176.754 174.700 0.132 0.000 1.037 223 T CA 1.789 63.982 62.100 0.155 0.000 1.146 223 T CB -0.197 68.830 68.868 0.266 0.000 0.865 223 T HN 0.128 nan 8.240 nan 0.000 0.435 224 Q N 1.097 121.000 119.800 0.172 0.000 2.084 224 Q HA -0.070 4.272 4.340 0.003 0.000 0.202 224 Q C 2.196 178.282 176.000 0.144 0.000 0.978 224 Q CA 1.544 57.450 55.803 0.173 0.000 0.844 224 Q CB -0.102 28.828 28.738 0.321 0.000 0.898 224 Q HN 0.369 nan 8.270 nan 0.000 0.426 225 K N -0.483 120.001 120.400 0.141 0.000 2.020 225 K HA -0.224 4.098 4.320 0.003 0.000 0.212 225 K C 2.054 178.697 176.600 0.072 0.000 1.050 225 K CA 1.761 58.108 56.287 0.101 0.000 0.929 225 K CB -0.262 32.292 32.500 0.089 0.000 0.714 225 K HN 0.283 nan 8.250 nan 0.000 0.443 226 M N 0.876 120.518 119.600 0.070 0.000 2.117 226 M HA -0.119 4.362 4.480 0.003 0.000 0.262 226 M C 1.986 178.312 176.300 0.044 0.000 1.065 226 M CA 1.722 57.055 55.300 0.054 0.000 1.114 226 M CB -0.447 32.188 32.600 0.059 0.000 1.361 226 M HN 0.156 nan 8.290 nan 0.000 0.408 227 A N -1.338 121.509 122.820 0.044 0.000 1.902 227 A HA -0.160 4.162 4.320 0.003 0.000 0.217 227 A C 2.198 179.793 177.584 0.018 0.000 1.181 227 A CA 2.327 54.379 52.037 0.025 0.000 0.623 227 A CB -1.397 17.611 19.000 0.014 0.000 0.818 227 A HN 0.569 nan 8.150 nan 0.000 0.443 228 T N 0.290 114.866 114.554 0.035 0.000 2.708 228 T HA -0.132 4.220 4.350 0.003 0.000 0.266 228 T C 1.527 176.231 174.700 0.007 0.000 1.037 228 T CA 1.559 63.674 62.100 0.026 0.000 1.146 228 T CB -0.460 68.436 68.868 0.048 0.000 0.865 228 T HN 0.463 nan 8.240 nan 0.000 0.435 229 D N 1.172 121.581 120.400 0.015 0.000 2.123 229 D HA -0.030 4.612 4.640 0.003 0.000 0.196 229 D C 1.951 178.242 176.300 -0.017 0.000 0.992 229 D CA 0.804 54.807 54.000 0.005 0.000 0.833 229 D CB -0.371 40.438 40.800 0.016 0.000 0.954 229 D HN 0.314 nan 8.370 nan 0.000 0.455 230 L N -0.202 121.012 121.223 -0.015 0.000 2.478 230 L HA -0.014 4.328 4.340 0.003 0.000 0.223 230 L C 0.445 177.274 176.870 -0.068 0.000 1.140 230 L CA 0.318 55.133 54.840 -0.041 0.000 0.842 230 L CB -0.240 41.823 42.059 0.006 0.000 0.953 230 L HN -0.005 nan 8.230 nan 0.000 0.452 231 K N -0.941 119.414 120.400 -0.075 0.000 3.071 231 K HA -0.218 4.104 4.320 0.003 0.000 0.265 231 K C 0.931 177.388 176.600 -0.238 0.000 1.060 231 K CA 0.194 56.402 56.287 -0.132 0.000 0.767 231 K CB -1.388 31.025 32.500 -0.144 0.000 1.241 231 K HN 0.180 nan 8.250 nan 0.000 0.486 232 I N 0.322 120.799 120.570 -0.155 0.000 2.163 232 I HA -0.256 3.916 4.170 0.003 0.000 0.243 232 I C 2.291 178.277 176.117 -0.218 0.000 1.085 232 I CA 2.174 63.361 61.300 -0.188 0.000 1.347 232 I CB -0.793 37.178 38.000 -0.049 0.000 1.044 232 I HN 0.351 nan 8.210 nan 0.000 0.408 233 D N 0.491 120.823 120.400 -0.114 0.000 2.149 233 D HA -0.232 4.410 4.640 0.003 0.000 0.198 233 D C 2.036 178.275 176.300 -0.102 0.000 0.990 233 D CA 1.144 55.107 54.000 -0.062 0.000 0.839 233 D CB 0.167 40.964 40.800 -0.004 0.000 0.948 233 D HN 0.180 nan 8.370 nan 0.000 0.460 234 Q N -0.071 119.638 119.800 -0.153 0.000 2.291 234 Q HA 0.049 4.390 4.340 0.003 0.000 0.206 234 Q C 0.856 176.726 176.000 -0.218 0.000 0.976 234 Q CA 0.761 56.469 55.803 -0.159 0.000 0.875 234 Q CB -0.067 28.573 28.738 -0.162 0.000 0.927 234 Q HN 0.378 nan 8.270 nan 0.000 0.450 235 N N 0.080 118.571 118.700 -0.348 0.000 2.251 235 N HA 0.050 4.792 4.740 0.003 0.000 0.217 235 N C -0.472 174.908 175.510 -0.216 0.000 1.124 235 N CA 0.028 52.830 53.050 -0.413 0.000 0.843 235 N CB 0.483 38.352 38.487 -1.030 0.000 1.024 235 N HN 0.170 nan 8.380 nan 0.000 0.501 236 N N 1.006 119.632 118.700 -0.123 0.000 2.776 236 N HA -0.152 4.589 4.740 0.003 0.000 0.250 236 N C -0.997 174.512 175.510 -0.002 0.000 1.112 236 N CA 0.972 54.007 53.050 -0.025 0.000 0.733 236 N CB -0.334 38.164 38.487 0.018 0.000 1.097 236 N HN 0.304 nan 8.380 nan 0.000 0.558 237 E N -0.757 119.406 120.200 -0.062 0.000 2.404 237 E HA 0.713 5.065 4.350 0.003 0.000 0.264 237 E C -0.354 176.190 176.600 -0.093 0.000 0.946 237 E CA -0.506 55.828 56.400 -0.110 0.000 0.806 237 E CB 1.091 30.708 29.700 -0.139 0.000 1.334 237 E HN 0.187 nan 8.360 nan 0.000 0.429 238 F N -1.725 118.088 119.950 -0.228 0.000 2.668 238 F HA 0.645 5.174 4.527 0.003 0.000 0.309 238 F C -1.130 174.502 175.800 -0.281 0.000 1.117 238 F CA -1.118 56.705 58.000 -0.295 0.000 0.951 238 F CB 0.986 39.651 39.000 -0.559 0.000 1.323 238 F HN 0.201 nan 8.300 nan 0.000 0.451 239 I N 2.225 122.779 120.570 -0.027 0.000 2.382 239 I HA 0.655 4.827 4.170 0.003 0.000 0.286 239 I C 0.284 176.258 176.117 -0.238 0.000 1.002 239 I CA -0.582 60.644 61.300 -0.123 0.000 1.135 239 I CB 1.298 39.238 38.000 -0.100 0.000 1.288 239 I HN 0.982 nan 8.210 nan 0.000 0.448 240 G N 5.361 113.987 108.800 -0.289 0.000 2.971 240 G HA2 0.775 4.737 3.960 0.003 0.000 0.235 240 G HA3 0.775 4.737 3.960 0.003 0.000 0.235 240 G C -1.178 173.451 174.900 -0.452 0.000 1.351 240 G CA -0.517 44.261 45.100 -0.536 0.000 1.039 240 G HN 0.392 nan 8.290 nan 0.000 0.563 241 F N -0.892 119.250 119.950 0.321 0.000 2.556 241 F HA 0.476 5.005 4.527 0.003 0.000 0.314 241 F C -0.224 175.767 175.800 0.318 0.000 1.106 241 F CA -1.055 57.097 58.000 0.254 0.000 0.911 241 F CB 2.740 41.813 39.000 0.123 0.000 1.190 241 F HN 0.130 nan 8.300 nan 0.000 0.448 242 V N 3.916 124.086 119.914 0.426 0.000 2.364 242 V HA 0.455 4.577 4.120 0.003 0.000 0.272 242 V C -0.447 175.760 176.094 0.187 0.000 1.036 242 V CA -0.568 61.881 62.300 0.249 0.000 0.880 242 V CB 1.178 33.112 31.823 0.185 0.000 0.991 242 V HN 0.525 nan 8.190 nan 0.000 0.460 243 V N 4.129 124.124 119.914 0.135 0.000 2.482 243 V HA 0.572 4.694 4.120 0.003 0.000 0.295 243 V C 0.769 176.872 176.094 0.015 0.000 1.026 243 V CA -0.590 61.753 62.300 0.070 0.000 0.856 243 V CB 1.713 33.591 31.823 0.092 0.000 1.001 243 V HN 0.931 nan 8.190 nan 0.000 0.424 244 G N 2.582 111.363 108.800 -0.030 0.000 2.414 244 G HA2 0.230 4.192 3.960 0.003 0.000 0.236 244 G HA3 0.230 4.192 3.960 0.003 0.000 0.236 244 G C 1.149 175.987 174.900 -0.103 0.000 1.293 244 G CA 0.415 45.477 45.100 -0.063 0.000 0.869 244 G HN 1.054 nan 8.290 nan 0.000 0.556 245 S N 0.852 116.499 115.700 -0.088 0.000 2.474 245 S HA -0.149 4.323 4.470 0.003 0.000 0.235 245 S C 1.699 176.138 174.600 -0.268 0.000 0.997 245 S CA 1.025 59.174 58.200 -0.084 0.000 0.949 245 S CB -0.173 63.019 63.200 -0.013 0.000 0.766 245 S HN 0.728 nan 8.310 nan 0.000 0.517 246 N N 1.965 120.448 118.700 -0.363 0.000 2.398 246 N HA 0.219 4.961 4.740 0.003 0.000 0.188 246 N C 0.371 175.368 175.510 -0.854 0.000 1.122 246 N CA 0.531 53.195 53.050 -0.643 0.000 0.866 246 N CB -0.193 38.123 38.487 -0.286 0.000 0.970 246 N HN 0.491 nan 8.380 nan 0.000 0.462 247 A N 0.161 122.623 122.820 -0.597 0.000 3.290 247 A HA 0.425 4.747 4.320 0.003 0.000 0.297 247 A C 0.313 177.732 177.584 -0.276 0.000 1.285 247 A CA -0.868 50.934 52.037 -0.391 0.000 1.060 247 A CB -1.137 17.720 19.000 -0.237 0.000 1.114 247 A HN 0.166 nan 8.150 nan 0.000 0.601 248 F N 0.152 120.103 119.950 0.002 0.000 2.091 248 F HA -0.260 4.268 4.527 0.003 0.000 0.299 248 F C 2.222 178.034 175.800 0.021 0.000 1.103 248 F CA 2.028 60.038 58.000 0.017 0.000 1.228 248 F CB -0.320 38.695 39.000 0.024 0.000 0.984 248 F HN 0.445 nan 8.300 nan 0.000 0.477 249 E N 0.327 120.637 120.200 0.182 0.000 2.051 249 E HA -0.217 4.135 4.350 0.003 0.000 0.192 249 E C 2.035 178.693 176.600 0.098 0.000 0.991 249 E CA 1.683 58.158 56.400 0.125 0.000 0.799 249 E CB -0.212 29.543 29.700 0.092 0.000 0.748 249 E HN 0.430 nan 8.360 nan 0.000 0.449 250 E N 0.310 120.511 120.200 0.000 0.000 2.106 250 E HA -0.187 4.165 4.350 0.003 0.000 0.192 250 E C 1.822 178.481 176.600 0.099 0.000 0.984 250 E CA 0.912 57.291 56.400 -0.034 0.000 0.806 250 E CB -0.100 29.313 29.700 -0.479 0.000 0.750 250 E HN 0.122 nan 8.360 nan 0.000 0.458 251 M N 1.142 120.784 119.600 0.070 0.000 2.080 251 M HA -0.214 4.268 4.480 0.003 0.000 0.260 251 M C 1.995 178.384 176.300 0.149 0.000 1.068 251 M CA 1.791 57.161 55.300 0.116 0.000 1.109 251 M CB -0.128 32.540 32.600 0.113 0.000 1.342 251 M HN -0.058 nan 8.290 nan 0.000 0.405 252 K N -0.133 120.354 120.400 0.145 0.000 2.032 252 K HA -0.180 4.141 4.320 0.003 0.000 0.209 252 K C 1.892 178.573 176.600 0.135 0.000 1.048 252 K CA 2.110 58.476 56.287 0.133 0.000 0.927 252 K CB -0.411 32.161 32.500 0.119 0.000 0.712 252 K HN 0.480 nan 8.250 nan 0.000 0.441 253 I N 1.158 121.823 120.570 0.158 0.000 2.226 253 I HA -0.293 3.879 4.170 0.003 0.000 0.245 253 I C 2.219 178.437 176.117 0.169 0.000 1.100 253 I CA 0.734 62.129 61.300 0.157 0.000 1.374 253 I CB -0.179 37.951 38.000 0.216 0.000 1.057 253 I HN 0.228 nan 8.210 nan 0.000 0.413 254 I N 0.507 121.219 120.570 0.237 0.000 2.202 254 I HA -0.255 3.917 4.170 0.003 0.000 0.242 254 I C 2.684 178.989 176.117 0.312 0.000 1.091 254 I CA 1.438 62.913 61.300 0.291 0.000 1.368 254 I CB -1.188 36.942 38.000 0.216 0.000 1.058 254 I HN 0.247 nan 8.210 nan 0.000 0.410 255 R N 1.934 122.570 120.500 0.227 0.000 2.081 255 R HA -0.123 4.219 4.340 0.003 0.000 0.235 255 R C 1.859 178.244 176.300 0.140 0.000 1.131 255 R CA 1.544 57.762 56.100 0.197 0.000 0.960 255 R CB -0.519 29.877 30.300 0.160 0.000 0.856 255 R HN 0.327 nan 8.270 nan 0.000 0.436 256 N N 0.586 119.347 118.700 0.101 0.000 2.120 256 N HA -0.171 4.571 4.740 0.003 0.000 0.188 256 N C 1.439 176.933 175.510 -0.027 0.000 1.024 256 N CA 1.585 54.660 53.050 0.042 0.000 0.852 256 N CB -0.246 38.262 38.487 0.035 0.000 1.003 256 N HN 0.324 nan 8.380 nan 0.000 0.424 257 K N -0.497 119.849 120.400 -0.090 0.000 2.167 257 K HA 0.035 4.357 4.320 0.003 0.000 0.203 257 K C -0.354 175.896 176.600 -0.584 0.000 1.052 257 K CA 0.754 56.810 56.287 -0.385 0.000 0.956 257 K CB 0.132 32.299 32.500 -0.554 0.000 0.735 257 K HN 0.023 nan 8.250 nan 0.000 0.451 258 F N 1.096 121.101 119.950 0.092 0.000 2.531 258 F HA 0.307 4.836 4.527 0.003 0.000 0.333 258 F C -1.936 173.936 175.800 0.119 0.000 1.292 258 F CA -2.178 55.912 58.000 0.151 0.000 1.184 258 F CB 1.644 40.832 39.000 0.314 0.000 1.426 258 F HN -0.024 nan 8.300 nan 0.000 0.559 259 P HA -0.121 nan 4.420 nan 0.000 0.222 259 P C 0.344 177.682 177.300 0.063 0.000 1.147 259 P CA 1.401 64.558 63.100 0.095 0.000 0.790 259 P CB 0.430 32.158 31.700 0.046 0.000 0.780 260 D N -0.614 119.834 120.400 0.081 0.000 2.402 260 D HA 0.042 4.684 4.640 0.003 0.000 0.216 260 D C 0.640 176.919 176.300 -0.034 0.000 1.128 260 D CA 0.224 54.221 54.000 -0.006 0.000 0.833 260 D CB 0.247 41.054 40.800 0.012 0.000 0.971 260 D HN 0.233 nan 8.370 nan 0.000 0.503 261 S N 0.003 115.749 115.700 0.076 0.000 2.592 261 S HA 0.244 4.716 4.470 0.003 0.000 0.271 261 S C -0.151 174.383 174.600 -0.109 0.000 1.326 261 S CA -0.534 57.703 58.200 0.062 0.000 1.024 261 S CB 0.760 64.137 63.200 0.295 0.000 0.921 261 S HN -0.017 nan 8.310 nan 0.000 0.527 262 Y N 0.938 121.071 120.300 -0.278 0.000 2.327 262 Y HA 0.550 5.102 4.550 0.003 0.000 0.336 262 Y C 0.294 176.219 175.900 0.041 0.000 1.035 262 Y CA -0.724 57.190 58.100 -0.311 0.000 1.165 262 Y CB 0.635 38.473 38.460 -1.037 0.000 1.181 262 Y HN 0.520 nan 8.280 nan 0.000 0.494 263 I N 4.707 125.468 120.570 0.318 0.000 2.569 263 I HA 0.315 4.487 4.170 0.003 0.000 0.296 263 I C -1.234 175.031 176.117 0.247 0.000 1.028 263 I CA -1.154 60.364 61.300 0.364 0.000 1.082 263 I CB 2.074 40.228 38.000 0.257 0.000 1.264 263 I HN 0.338 nan 8.210 nan 0.000 0.429 264 L N 5.056 126.335 121.223 0.093 0.000 2.313 264 L HA 0.552 4.894 4.340 0.003 0.000 0.283 264 L C -0.450 176.405 176.870 -0.026 0.000 1.013 264 L CA 0.248 54.984 54.840 -0.172 0.000 0.816 264 L CB 1.745 43.463 42.059 -0.569 0.000 1.236 264 L HN 0.541 nan 8.230 nan 0.000 0.419 265 S N 6.619 122.305 115.700 -0.024 0.000 2.667 265 S HA 0.708 5.179 4.470 0.003 0.000 0.304 265 S C -2.661 171.923 174.600 -0.026 0.000 1.135 265 S CA -1.241 56.956 58.200 -0.005 0.000 1.125 265 S CB 0.640 63.850 63.200 0.016 0.000 0.996 265 S HN 0.555 nan 8.310 nan 0.000 0.474 266 P HA 0.646 nan 4.420 nan 0.000 0.281 266 P C 0.831 178.115 177.300 -0.027 0.000 1.264 266 P CA 0.012 63.096 63.100 -0.027 0.000 0.824 266 P CB 1.261 32.956 31.700 -0.008 0.000 1.092 267 G N 0.075 108.858 108.800 -0.028 0.000 3.033 267 G HA2 -0.142 3.820 3.960 0.003 0.000 0.196 267 G HA3 -0.142 3.820 3.960 0.003 0.000 0.196 267 G C 0.176 175.067 174.900 -0.014 0.000 1.078 267 G CA -0.388 44.699 45.100 -0.022 0.000 0.805 267 G HN 0.400 nan 8.290 nan 0.000 0.472 275 L N 3.918 125.237 121.223 0.159 0.000 2.095 275 L HA 0.141 4.483 4.340 0.003 0.000 0.204 275 L C 1.748 178.655 176.870 0.062 0.000 1.080 275 L CA 1.607 56.507 54.840 0.100 0.000 0.759 275 L CB -0.969 41.132 42.059 0.069 0.000 0.914 275 L HN 0.724 nan 8.230 nan 0.000 0.439 276 Y N 0.605 120.883 120.300 -0.036 0.000 2.097 276 Y HA -0.318 4.233 4.550 0.003 0.000 0.282 276 Y C 2.428 178.299 175.900 -0.049 0.000 1.152 276 Y CA 2.314 60.372 58.100 -0.070 0.000 1.136 276 Y CB -0.080 38.325 38.460 -0.090 0.000 0.975 276 Y HN 0.151 nan 8.280 nan 0.000 0.498 277 K N -0.794 119.638 120.400 0.053 0.000 2.097 277 K HA -0.118 4.204 4.320 0.003 0.000 0.205 277 K C 1.975 178.623 176.600 0.079 0.000 1.050 277 K CA 1.799 58.050 56.287 -0.062 0.000 0.938 277 K CB -0.333 31.875 32.500 -0.487 0.000 0.718 277 K HN 0.282 nan 8.250 nan 0.000 0.442 278 T N 1.722 116.397 114.554 0.201 0.000 2.674 278 T HA -0.117 4.235 4.350 0.003 0.000 0.265 278 T C 1.813 176.555 174.700 0.070 0.000 1.039 278 T CA 1.152 63.364 62.100 0.186 0.000 1.150 278 T CB -0.225 68.731 68.868 0.148 0.000 0.864 278 T HN 0.092 nan 8.240 nan 0.000 0.427 279 L N 0.509 121.716 121.223 -0.028 0.000 2.093 279 L HA -0.042 4.300 4.340 0.003 0.000 0.208 279 L C 2.856 179.731 176.870 0.009 0.000 1.085 279 L CA 1.073 55.896 54.840 -0.027 0.000 0.755 279 L CB -0.410 41.530 42.059 -0.198 0.000 0.904 279 L HN 0.132 nan 8.230 nan 0.000 0.435 280 K N 0.796 121.074 120.400 -0.202 0.000 2.002 280 K HA -0.166 4.156 4.320 0.003 0.000 0.209 280 K C 1.659 178.255 176.600 -0.007 0.000 1.048 280 K CA 1.794 57.955 56.287 -0.209 0.000 0.930 280 K CB -0.238 31.994 32.500 -0.447 0.000 0.714 280 K HN 0.465 nan 8.250 nan 0.000 0.438 281 N N -0.959 117.760 118.700 0.030 0.000 2.244 281 N HA -0.090 4.651 4.740 0.003 0.000 0.183 281 N C 1.452 177.040 175.510 0.131 0.000 1.016 281 N CA 0.845 53.951 53.050 0.094 0.000 0.866 281 N CB 0.011 38.579 38.487 0.134 0.000 0.980 281 N HN 0.231 nan 8.380 nan 0.000 0.430 282 G N -0.584 108.301 108.800 0.142 0.000 3.277 282 G HA2 -0.041 3.921 3.960 0.003 0.000 0.243 282 G HA3 -0.041 3.921 3.960 0.003 0.000 0.243 282 G C -0.172 174.826 174.900 0.164 0.000 1.107 282 G CA -0.498 44.692 45.100 0.149 0.000 0.771 282 G HN 0.232 nan 8.290 nan 0.000 0.544 283 Y N 2.131 122.474 120.300 0.072 0.000 2.895 283 Y HA 0.071 4.622 4.550 0.002 0.000 0.334 283 Y C 0.080 176.022 175.900 0.069 0.000 1.261 283 Y CA 0.185 58.343 58.100 0.097 0.000 1.560 283 Y CB 0.327 38.838 38.460 0.086 0.000 1.253 283 Y HN 0.127 nan 8.280 nan 0.000 0.582 284 N N 5.057 123.393 118.700 -0.608 0.000 2.249 284 N HA 0.113 4.855 4.740 0.003 0.000 0.296 284 N C 0.241 175.144 175.510 -1.011 0.000 1.051 284 N CA -0.502 52.169 53.050 -0.631 0.000 0.815 284 N CB 1.649 39.935 38.487 -0.334 0.000 1.487 284 N HN 0.838 nan 8.380 nan 0.000 0.475 285 K N 0.925 120.886 120.400 -0.731 0.000 2.280 285 K HA -0.039 4.283 4.320 0.003 0.000 0.202 285 K C -0.620 175.655 176.600 -0.542 0.000 1.047 285 K CA 0.941 56.914 56.287 -0.523 0.000 0.942 285 K CB 0.060 32.466 32.500 -0.158 0.000 0.739 285 K HN 0.320 nan 8.250 nan 0.000 0.457 286 D N 1.295 121.434 120.400 -0.435 0.000 2.365 286 D HA 0.030 4.672 4.640 0.003 0.000 0.237 286 D C 0.336 176.459 176.300 -0.295 0.000 1.190 286 D CA -0.327 53.439 54.000 -0.390 0.000 0.867 286 D CB 0.597 41.211 40.800 -0.310 0.000 1.050 286 D HN 0.086 nan 8.370 nan 0.000 0.491 287 Y N 1.539 121.657 120.300 -0.303 0.000 2.274 287 Y HA -0.171 4.381 4.550 0.003 0.000 0.290 287 Y C 2.311 178.140 175.900 -0.118 0.000 1.145 287 Y CA 0.655 58.612 58.100 -0.239 0.000 1.203 287 Y CB -0.370 37.985 38.460 -0.176 0.000 0.984 287 Y HN 0.449 nan 8.280 nan 0.000 0.533 288 E N 0.981 121.204 120.200 0.037 0.000 2.333 288 E HA -0.200 4.152 4.350 0.003 0.000 0.198 288 E C 1.057 177.644 176.600 -0.021 0.000 1.007 288 E CA 1.033 57.455 56.400 0.036 0.000 0.845 288 E CB -0.401 29.316 29.700 0.029 0.000 0.766 288 E HN 0.421 nan 8.360 nan 0.000 0.507 289 K N 0.267 120.545 120.400 -0.204 0.000 2.487 289 K HA 0.091 4.413 4.320 0.003 0.000 0.192 289 K C 0.187 176.719 176.600 -0.112 0.000 1.027 289 K CA -0.003 56.054 56.287 -0.383 0.000 1.054 289 K CB 0.197 32.325 32.500 -0.621 0.000 0.824 289 K HN 0.028 nan 8.250 nan 0.000 0.510 290 L N 1.364 122.582 121.223 -0.009 0.000 2.529 290 L HA 0.290 4.632 4.340 0.003 0.000 0.258 290 L C -1.131 175.780 176.870 0.068 0.000 1.032 290 L CA -0.411 54.462 54.840 0.054 0.000 0.899 290 L CB 0.896 42.993 42.059 0.063 0.000 1.174 290 L HN -0.090 nan 8.230 nan 0.000 0.458 291 L N 4.842 126.099 121.223 0.056 0.000 2.367 291 L HA 0.344 4.686 4.340 0.003 0.000 0.275 291 L C -0.151 176.716 176.870 -0.005 0.000 1.129 291 L CA -0.193 54.662 54.840 0.024 0.000 0.839 291 L CB 0.787 42.833 42.059 -0.022 0.000 1.133 291 L HN 0.414 nan 8.230 nan 0.000 0.453 292 I N 3.958 124.520 120.570 -0.013 0.000 2.330 292 I HA 0.148 4.320 4.170 0.003 0.000 0.286 292 I C 0.170 176.242 176.117 -0.075 0.000 1.025 292 I CA -0.063 61.213 61.300 -0.040 0.000 1.197 292 I CB 0.938 38.912 38.000 -0.043 0.000 1.358 292 I HN 0.665 nan 8.210 nan 0.000 0.467 293 N N 6.553 125.203 118.700 -0.083 0.000 2.444 293 N HA 0.324 5.066 4.740 0.003 0.000 0.271 293 N C -1.303 174.114 175.510 -0.155 0.000 1.069 293 N CA -0.148 52.839 53.050 -0.106 0.000 0.965 293 N CB 1.585 40.025 38.487 -0.078 0.000 1.092 293 N HN 0.254 nan 8.380 nan 0.000 0.476 294 V N 2.978 122.763 119.914 -0.215 0.000 2.443 294 V HA 0.461 4.583 4.120 0.003 0.000 0.293 294 V C 0.926 176.886 176.094 -0.223 0.000 1.021 294 V CA -0.580 61.533 62.300 -0.312 0.000 0.848 294 V CB 1.187 32.628 31.823 -0.637 0.000 0.998 294 V HN 0.864 nan 8.190 nan 0.000 0.424 295 G N 3.389 112.090 108.800 -0.166 0.000 2.508 295 G HA2 0.116 4.078 3.960 0.003 0.000 0.217 295 G HA3 0.116 4.078 3.960 0.003 0.000 0.217 295 G C 1.095 175.939 174.900 -0.093 0.000 2.004 295 G CA -0.167 44.862 45.100 -0.119 0.000 0.750 295 G HN 0.523 nan 8.290 nan 0.000 0.730 296 R N 0.673 121.130 120.500 -0.071 0.000 2.117 296 R HA -0.052 4.290 4.340 0.003 0.000 0.243 296 R C 2.795 179.095 176.300 0.000 0.000 1.143 296 R CA 1.408 57.492 56.100 -0.027 0.000 0.968 296 R CB -0.390 29.905 30.300 -0.007 0.000 0.863 296 R HN 0.347 nan 8.270 nan 0.000 0.444 297 A N 0.466 123.276 122.820 -0.016 0.000 2.024 297 A HA -0.141 4.181 4.320 0.003 0.000 0.220 297 A C 1.994 179.619 177.584 0.068 0.000 1.164 297 A CA 1.299 53.362 52.037 0.045 0.000 0.643 297 A CB -0.323 18.713 19.000 0.060 0.000 0.806 297 A HN 0.238 nan 8.150 nan 0.000 0.451 298 I N -1.020 119.550 120.570 -0.001 0.000 2.685 298 I HA -0.102 4.070 4.170 0.003 0.000 0.251 298 I C 2.688 178.822 176.117 0.029 0.000 1.102 298 I CA 1.412 62.722 61.300 0.016 0.000 1.442 298 I CB -0.346 37.630 38.000 -0.038 0.000 1.194 298 I HN 0.425 nan 8.210 nan 0.000 0.448 299 T N -1.485 113.084 114.554 0.026 0.000 2.951 299 T HA -0.058 4.293 4.350 0.003 0.000 0.268 299 T C 1.564 176.384 174.700 0.199 0.000 1.073 299 T CA 0.863 63.023 62.100 0.101 0.000 1.134 299 T CB -0.215 68.719 68.868 0.109 0.000 0.884 299 T HN 0.227 nan 8.240 nan 0.000 0.479 300 K N 1.323 121.794 120.400 0.119 0.000 2.374 300 K HA 0.283 4.605 4.320 0.003 0.000 0.196 300 K C 0.821 177.486 176.600 0.108 0.000 1.023 300 K CA -0.207 56.146 56.287 0.110 0.000 1.103 300 K CB 0.480 33.019 32.500 0.066 0.000 0.848 300 K HN 0.291 nan 8.250 nan 0.000 0.528 301 S N 2.084 117.851 115.700 0.111 0.000 2.564 301 S HA 0.112 4.583 4.470 0.003 0.000 0.278 301 S C -1.375 173.300 174.600 0.125 0.000 1.333 301 S CA -1.474 56.788 58.200 0.103 0.000 1.048 301 S CB 0.745 64.001 63.200 0.094 0.000 0.900 301 S HN 0.014 nan 8.310 nan 0.000 0.505 302 P HA -0.047 nan 4.420 nan 0.000 0.222 302 P C -0.072 177.309 177.300 0.136 0.000 1.147 302 P CA 0.903 64.071 63.100 0.113 0.000 0.790 302 P CB -0.099 31.646 31.700 0.075 0.000 0.780 303 N N -0.661 118.107 118.700 0.113 0.000 2.716 303 N HA 0.182 4.924 4.740 0.003 0.000 0.253 303 N C -2.254 173.304 175.510 0.079 0.000 1.170 303 N CA -2.084 51.031 53.050 0.109 0.000 0.807 303 N CB 1.174 39.710 38.487 0.080 0.000 1.183 303 N HN -0.211 nan 8.380 nan 0.000 0.524 304 P HA -0.125 nan 4.420 nan 0.000 0.218 304 P C 1.306 178.611 177.300 0.007 0.000 1.148 304 P CA 1.090 64.188 63.100 -0.002 0.000 0.822 304 P CB 0.610 32.226 31.700 -0.140 0.000 0.784 305 K N 0.619 121.032 120.400 0.021 0.000 2.002 305 K HA -0.206 4.116 4.320 0.003 0.000 0.209 305 K C 2.217 178.856 176.600 0.065 0.000 1.048 305 K CA 1.709 58.047 56.287 0.086 0.000 0.930 305 K CB -0.289 32.271 32.500 0.101 0.000 0.714 305 K HN -0.093 nan 8.250 nan 0.000 0.438 306 K N 0.144 120.568 120.400 0.040 0.000 2.057 306 K HA -0.135 4.187 4.320 0.003 0.000 0.207 306 K C 2.230 178.809 176.600 -0.035 0.000 1.049 306 K CA 1.695 57.981 56.287 -0.001 0.000 0.931 306 K CB -0.226 32.284 32.500 0.016 0.000 0.714 306 K HN 0.112 nan 8.250 nan 0.000 0.440 307 S N 0.321 116.029 115.700 0.013 0.000 2.356 307 S HA -0.152 4.320 4.470 0.003 0.000 0.223 307 S C 2.009 176.675 174.600 0.110 0.000 1.032 307 S CA 1.994 60.230 58.200 0.060 0.000 1.005 307 S CB -0.456 62.811 63.200 0.112 0.000 0.867 307 S HN 0.592 nan 8.310 nan 0.000 0.449 308 S N 0.996 116.726 115.700 0.050 0.000 2.368 308 S HA -0.151 4.321 4.470 0.003 0.000 0.225 308 S C 1.932 176.379 174.600 -0.254 0.000 1.030 308 S CA 1.428 59.638 58.200 0.016 0.000 0.999 308 S CB -0.943 62.295 63.200 0.065 0.000 0.844 308 S HN 0.742 nan 8.310 nan 0.000 0.459 309 E N 1.096 120.946 120.200 -0.582 0.000 2.085 309 E HA -0.189 4.162 4.350 0.003 0.000 0.194 309 E C 2.129 178.541 176.600 -0.313 0.000 0.994 309 E CA 1.292 57.157 56.400 -0.892 0.000 0.801 309 E CB -0.386 28.957 29.700 -0.594 0.000 0.743 309 E HN 0.588 nan 8.360 nan 0.000 0.453 310 S N -0.916 114.666 115.700 -0.198 0.000 2.359 310 S HA -0.187 4.285 4.470 0.003 0.000 0.224 310 S C 1.801 176.262 174.600 -0.232 0.000 1.035 310 S CA 1.375 59.451 58.200 -0.207 0.000 1.018 310 S CB -0.401 62.643 63.200 -0.259 0.000 0.876 310 S HN 0.431 nan 8.310 nan 0.000 0.448 311 Y N -0.034 120.214 120.300 -0.086 0.000 2.181 311 Y HA -0.079 4.473 4.550 0.003 0.000 0.288 311 Y C 2.257 178.121 175.900 -0.059 0.000 1.146 311 Y CA 1.584 59.643 58.100 -0.068 0.000 1.164 311 Y CB -0.908 37.519 38.460 -0.055 0.000 0.982 311 Y HN 0.438 nan 8.280 nan 0.000 0.515 312 Y N 1.360 121.636 120.300 -0.040 0.000 2.081 312 Y HA -0.347 4.205 4.550 0.002 0.000 0.280 312 Y C 2.131 178.000 175.900 -0.051 0.000 1.163 312 Y CA 2.047 60.115 58.100 -0.053 0.000 1.135 312 Y CB -0.540 37.827 38.460 -0.155 0.000 0.970 312 Y HN 0.087 nan 8.280 nan 0.000 0.498 313 N N 0.150 118.843 118.700 -0.012 0.000 2.142 313 N HA -0.165 4.576 4.740 0.003 0.000 0.186 313 N C 1.776 177.210 175.510 -0.126 0.000 1.023 313 N CA 1.643 54.653 53.050 -0.067 0.000 0.852 313 N CB -0.508 37.975 38.487 -0.006 0.000 0.998 313 N HN 0.581 nan 8.380 nan 0.000 0.424 314 Q N 0.531 120.251 119.800 -0.133 0.000 2.077 314 Q HA -0.079 4.263 4.340 0.003 0.000 0.206 314 Q C 2.122 178.016 176.000 -0.177 0.000 0.989 314 Q CA 1.144 56.863 55.803 -0.140 0.000 0.853 314 Q CB -0.178 28.468 28.738 -0.153 0.000 0.907 314 Q HN 0.403 nan 8.270 nan 0.000 0.418 315 I N 0.298 120.733 120.570 -0.225 0.000 2.226 315 I HA -0.264 3.908 4.170 0.003 0.000 0.245 315 I C 2.077 177.944 176.117 -0.417 0.000 1.100 315 I CA 0.620 61.682 61.300 -0.397 0.000 1.374 315 I CB -0.264 37.516 38.000 -0.367 0.000 1.057 315 I HN 0.245 nan 8.210 nan 0.000 0.413 316 I N 0.545 120.944 120.570 -0.284 0.000 2.163 316 I HA -0.320 3.852 4.170 0.003 0.000 0.243 316 I C 2.622 178.705 176.117 -0.057 0.000 1.085 316 I CA 1.734 62.950 61.300 -0.141 0.000 1.347 316 I CB -1.208 36.694 38.000 -0.164 0.000 1.044 316 I HN 0.330 nan 8.210 nan 0.000 0.408 317 Q N 1.059 120.808 119.800 -0.085 0.000 2.050 317 Q HA -0.128 4.214 4.340 0.003 0.000 0.202 317 Q C 2.168 178.151 176.000 -0.028 0.000 0.980 317 Q CA 1.650 57.429 55.803 -0.040 0.000 0.840 317 Q CB -0.410 28.300 28.738 -0.048 0.000 0.898 317 Q HN 0.523 nan 8.270 nan 0.000 0.424 318 I N -0.464 120.046 120.570 -0.100 0.000 2.163 318 I HA -0.290 3.882 4.170 0.003 0.000 0.243 318 I C 1.912 177.988 176.117 -0.069 0.000 1.085 318 I CA 1.344 62.588 61.300 -0.094 0.000 1.347 318 I CB -0.375 37.480 38.000 -0.241 0.000 1.044 318 I HN 0.195 nan 8.210 nan 0.000 0.408 319 F N 0.935 120.850 119.950 -0.057 0.000 2.171 319 F HA -0.228 4.301 4.527 0.003 0.000 0.300 319 F C 2.593 178.400 175.800 0.011 0.000 1.090 319 F CA 0.964 58.949 58.000 -0.026 0.000 1.293 319 F CB -0.275 38.683 39.000 -0.071 0.000 1.013 319 F HN -0.051 nan 8.300 nan 0.000 0.486 320 K N 0.258 120.766 120.400 0.181 0.000 2.032 320 K HA -0.198 4.124 4.320 0.003 0.000 0.209 320 K C 1.538 178.190 176.600 0.086 0.000 1.048 320 K CA 1.849 58.204 56.287 0.113 0.000 0.927 320 K CB -0.370 32.173 32.500 0.072 0.000 0.712 320 K HN 0.199 nan 8.250 nan 0.000 0.441 321 D N 0.903 121.355 120.400 0.087 0.000 2.084 321 D HA -0.134 4.507 4.640 0.003 0.000 0.194 321 D C 1.980 178.329 176.300 0.081 0.000 0.990 321 D CA 1.072 55.130 54.000 0.095 0.000 0.826 321 D CB -0.340 40.559 40.800 0.164 0.000 0.971 321 D HN 0.161 nan 8.370 nan 0.000 0.453 322 I N 0.846 121.450 120.570 0.055 0.000 2.179 322 I HA -0.207 3.965 4.170 0.003 0.000 0.242 322 I C 0.823 176.875 176.117 -0.110 0.000 1.088 322 I CA 1.111 62.369 61.300 -0.070 0.000 1.357 322 I CB -0.249 37.640 38.000 -0.184 0.000 1.051 322 I HN -0.072 nan 8.210 nan 0.000 0.409 323 E N 2.260 122.438 120.200 -0.037 0.000 2.515 323 E HA 0.074 4.426 4.350 0.003 0.000 0.315 323 E C -0.079 176.521 176.600 -0.000 0.000 1.523 323 E CA -0.223 56.159 56.400 -0.031 0.000 1.704 323 E CB -0.710 29.023 29.700 0.055 0.000 1.395 323 E HN 0.549 nan 8.360 nan 0.000 0.490 324 N N 0.000 118.692 118.700 -0.014 0.000 1.763 324 N HA 0.000 4.742 4.740 0.003 0.000 0.220 324 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 324 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 324 N HN 0.000 nan 8.380 nan 0.000 0.667